REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uwk_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNKYRDVEIR APRGNKLTAK SWLTEAPLRM LMNNLDPQVA ENPKELVVYG DATA SEQUENCE GIGRAARNWE CYDKIVETLT RLEDDETLLV QSGKPVGVFK THSNAPRVLI DATA SEQUENCE ANSNLVPHWA NWEHFNELDA KGLAMYGQMT AGSWIYIGSQ GIVQGTYETF DATA SEQUENCE VEAGRQHYGG SLKGKWVLTA GLGGMGGAQP LAATLAGACS LNIESQQSRI DATA SEQUENCE DFRLETRYVD EQATDLDDAL VRIAKYTAEG KAISIALHGN AAEILPELVK DATA SEQUENCE RGVRPDMVTD QTSAHDPLNG YLPAGWTWEQ YRDRAQTEPA AVVKAAKQSM DATA SEQUENCE AVHVQAMLDF QKQGVPTFDY GNNIRQMAKE EGVADAFDFP GFVPAYIRPL DATA SEQUENCE FCRGVGPFRW AALSGEAEDI YKTDAKVKEL IPDDAHLHRW LDMARERISF DATA SEQUENCE QGLPARICWV GLGLRAKLGL AFNEMVRSGE LSAPVVIGRD HLDSGSVSSP DATA SEQUENCE NAETEAMRDG SDAVSDWPLL NALLNTAGGA TWVSLHHGGG VGMGFSQHSG DATA SEQUENCE MVIVCDGTDE AAERIARVLT NDPGTGVMRH ADAGYDIAID CAKEQGLDLP DATA SEQUENCE MITG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.616 175.510 0.177 0.000 1.280 4 N CA 0.000 53.118 53.050 0.113 0.000 0.885 4 N CB 0.000 38.547 38.487 0.100 0.000 1.341 5 N N 1.315 120.132 118.700 0.195 0.000 2.124 5 N HA -0.042 4.696 4.740 -0.004 0.000 0.227 5 N C -0.009 175.706 175.510 0.342 0.000 1.268 5 N CA 1.325 54.505 53.050 0.218 0.000 0.864 5 N CB 0.202 38.796 38.487 0.178 0.000 1.070 5 N HN 0.856 nan 8.380 nan 0.000 0.452 6 K N -1.157 119.446 120.400 0.337 0.000 2.402 6 K HA 0.033 4.350 4.320 -0.004 0.000 0.204 6 K C -0.627 176.325 176.600 0.587 0.000 1.056 6 K CA -0.203 56.315 56.287 0.385 0.000 1.069 6 K CB 0.296 32.916 32.500 0.200 0.000 0.888 6 K HN 0.598 nan 8.250 nan 0.000 0.546 7 Y N 1.722 122.229 120.300 0.346 0.000 2.352 7 Y HA 0.381 4.929 4.550 -0.004 0.000 0.339 7 Y C -0.896 174.938 175.900 -0.111 0.000 0.992 7 Y CA -0.998 57.231 58.100 0.217 0.000 1.100 7 Y CB 1.089 39.609 38.460 0.100 0.000 1.192 7 Y HN -0.191 nan 8.280 nan 0.000 0.458 8 R N 4.533 124.384 120.500 -1.082 0.000 2.533 8 R HA 0.187 4.525 4.340 -0.004 0.000 0.288 8 R C -1.751 173.855 176.300 -1.157 0.000 1.039 8 R CA -0.675 54.660 56.100 -1.276 0.000 0.909 8 R CB 1.143 30.262 30.300 -1.968 0.000 1.195 8 R HN 0.726 nan 8.270 nan 0.000 0.438 9 D N 4.702 124.622 120.400 -0.799 0.000 2.558 9 D HA 0.179 4.816 4.640 -0.004 0.000 0.221 9 D C -0.627 175.474 176.300 -0.330 0.000 1.143 9 D CA -0.017 53.701 54.000 -0.470 0.000 1.010 9 D CB 0.241 40.949 40.800 -0.153 0.000 1.068 9 D HN 0.313 nan 8.370 nan 0.000 0.511 10 V N -0.582 119.113 119.914 -0.365 0.000 3.078 10 V HA 0.627 4.745 4.120 -0.004 0.000 0.311 10 V C -0.358 175.651 176.094 -0.142 0.000 1.138 10 V CA -1.077 61.074 62.300 -0.248 0.000 1.007 10 V CB 2.180 33.815 31.823 -0.312 0.000 1.045 10 V HN 0.083 nan 8.190 nan 0.000 0.432 11 E N 2.506 122.659 120.200 -0.079 0.000 2.133 11 E HA 0.635 4.983 4.350 -0.004 0.000 0.274 11 E C -1.186 175.412 176.600 -0.003 0.000 0.930 11 E CA -0.441 55.943 56.400 -0.027 0.000 0.770 11 E CB 2.276 31.965 29.700 -0.017 0.000 1.104 11 E HN 0.642 nan 8.360 nan 0.000 0.403 12 I N 3.254 123.840 120.570 0.026 0.000 2.412 12 I HA 0.441 4.609 4.170 -0.004 0.000 0.296 12 I C 0.048 176.200 176.117 0.059 0.000 0.987 12 I CA -0.570 60.761 61.300 0.051 0.000 1.180 12 I CB 1.238 39.275 38.000 0.063 0.000 1.340 12 I HN 0.306 nan 8.210 nan 0.000 0.455 13 R N 3.712 124.248 120.500 0.060 0.000 2.740 13 R HA 0.692 5.029 4.340 -0.004 0.000 0.273 13 R C -0.985 175.348 176.300 0.054 0.000 0.998 13 R CA -0.994 55.141 56.100 0.058 0.000 0.900 13 R CB 2.081 32.409 30.300 0.047 0.000 1.223 13 R HN 0.688 nan 8.270 nan 0.000 0.466 14 A N 3.036 125.889 122.820 0.055 0.000 2.462 14 A HA 0.364 4.681 4.320 -0.004 0.000 0.243 14 A C -2.086 175.522 177.584 0.040 0.000 1.076 14 A CA -0.961 51.104 52.037 0.047 0.000 0.773 14 A CB -0.352 18.682 19.000 0.057 0.000 1.010 14 A HN 0.329 nan 8.150 nan 0.000 0.493 15 P HA 0.269 nan 4.420 nan 0.000 0.269 15 P C -0.312 177.018 177.300 0.050 0.000 1.215 15 P CA -0.036 63.081 63.100 0.028 0.000 0.780 15 P CB 0.472 32.176 31.700 0.006 0.000 0.898 16 R N 0.625 121.153 120.500 0.048 0.000 2.939 16 R HA 0.761 5.099 4.340 -0.004 0.000 0.254 16 R C 0.563 176.913 176.300 0.083 0.000 1.123 16 R CA -0.222 55.914 56.100 0.061 0.000 1.020 16 R CB 0.606 30.928 30.300 0.037 0.000 1.206 16 R HN 0.813 nan 8.270 nan 0.000 0.491 17 G N 1.220 110.076 108.800 0.094 0.000 2.693 17 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.226 17 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.226 17 G C 0.011 175.039 174.900 0.213 0.000 1.354 17 G CA 0.188 45.354 45.100 0.110 0.000 0.873 17 G HN 0.713 nan 8.290 nan 0.000 0.562 18 N N 0.107 118.930 118.700 0.205 0.000 2.236 18 N HA 0.087 4.825 4.740 -0.004 0.000 0.196 18 N C 0.661 176.333 175.510 0.270 0.000 1.114 18 N CA 0.943 54.207 53.050 0.356 0.000 0.859 18 N CB 0.253 38.818 38.487 0.131 0.000 0.982 18 N HN 1.027 nan 8.380 nan 0.000 0.493 19 K N 0.904 121.364 120.400 0.099 0.000 2.130 19 K HA 0.363 4.681 4.320 -0.004 0.000 0.268 19 K C -0.528 175.977 176.600 -0.159 0.000 0.983 19 K CA -0.643 55.630 56.287 -0.024 0.000 0.893 19 K CB 1.648 34.140 32.500 -0.013 0.000 1.066 19 K HN -0.044 nan 8.250 nan 0.000 0.450 20 L N 1.924 122.984 121.223 -0.271 0.000 2.375 20 L HA 0.156 4.493 4.340 -0.004 0.000 0.271 20 L C 1.642 178.378 176.870 -0.223 0.000 1.107 20 L CA -0.453 54.156 54.840 -0.384 0.000 0.806 20 L CB 1.504 43.273 42.059 -0.483 0.000 1.146 20 L HN 0.963 nan 8.230 nan 0.000 0.447 21 T N 0.532 114.963 114.554 -0.206 0.000 3.046 21 T HA 0.226 4.573 4.350 -0.004 0.000 0.242 21 T C 0.794 175.406 174.700 -0.146 0.000 1.018 21 T CA 0.588 62.602 62.100 -0.143 0.000 1.131 21 T CB 0.246 69.045 68.868 -0.116 0.000 0.904 21 T HN 0.649 nan 8.240 nan 0.000 0.459 22 A N 1.005 123.719 122.820 -0.177 0.000 2.250 22 A HA 0.526 4.844 4.320 -0.004 0.000 0.283 22 A C 1.162 178.652 177.584 -0.156 0.000 1.206 22 A CA -0.320 51.626 52.037 -0.151 0.000 0.840 22 A CB 0.399 19.312 19.000 -0.146 0.000 1.220 22 A HN 0.452 nan 8.150 nan 0.000 0.505 23 K N -0.478 119.853 120.400 -0.114 0.000 2.365 23 K HA 0.068 4.386 4.320 -0.004 0.000 0.197 23 K C 0.262 176.800 176.600 -0.103 0.000 1.042 23 K CA 1.111 57.341 56.287 -0.095 0.000 0.987 23 K CB -0.047 32.420 32.500 -0.054 0.000 0.779 23 K HN 0.745 nan 8.250 nan 0.000 0.484 24 S N -2.414 113.214 115.700 -0.120 0.000 2.615 24 S HA 0.177 4.644 4.470 -0.004 0.000 0.269 24 S C -0.406 174.131 174.600 -0.105 0.000 1.161 24 S CA -1.045 57.102 58.200 -0.089 0.000 0.817 24 S CB -0.014 63.203 63.200 0.028 0.000 1.131 24 S HN 0.256 nan 8.310 nan 0.000 0.467 25 W N 0.411 121.736 121.300 0.042 0.000 2.465 25 W HA 0.184 4.842 4.660 -0.004 0.000 0.268 25 W C 1.866 178.435 176.519 0.084 0.000 1.242 25 W CA 0.387 57.766 57.345 0.057 0.000 1.248 25 W CB -0.224 29.270 29.460 0.058 0.000 1.118 25 W HN 0.545 nan 8.180 nan 0.000 0.587 26 L N -0.248 121.146 121.223 0.285 0.000 2.291 26 L HA -0.114 4.223 4.340 -0.004 0.000 0.214 26 L C 2.372 179.358 176.870 0.192 0.000 1.120 26 L CA 1.623 56.612 54.840 0.249 0.000 0.799 26 L CB -0.970 41.204 42.059 0.192 0.000 0.925 26 L HN 0.060 nan 8.230 nan 0.000 0.446 27 T N -4.986 109.629 114.554 0.102 0.000 3.023 27 T HA -0.020 4.328 4.350 -0.004 0.000 0.249 27 T C 1.588 176.273 174.700 -0.025 0.000 1.050 27 T CA 0.263 62.379 62.100 0.025 0.000 1.088 27 T CB 0.233 69.095 68.868 -0.011 0.000 0.946 27 T HN 0.065 nan 8.240 nan 0.000 0.480 28 E N 2.361 122.544 120.200 -0.029 0.000 2.110 28 E HA 0.034 4.382 4.350 -0.004 0.000 0.193 28 E C 2.278 178.915 176.600 0.062 0.000 0.988 28 E CA 1.407 57.765 56.400 -0.070 0.000 0.804 28 E CB -0.750 28.788 29.700 -0.271 0.000 0.745 28 E HN 0.578 nan 8.360 nan 0.000 0.458 29 A N 1.344 124.293 122.820 0.215 0.000 1.851 29 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 29 A C -0.162 177.473 177.584 0.085 0.000 1.195 29 A CA 1.932 54.152 52.037 0.305 0.000 0.622 29 A CB -1.830 17.477 19.000 0.512 0.000 0.831 29 A HN 0.409 nan 8.150 nan 0.000 0.444 30 P HA -0.113 nan 4.420 nan 0.000 0.219 30 P C 1.648 178.667 177.300 -0.468 0.000 1.150 30 P CA 0.912 63.548 63.100 -0.774 0.000 0.814 30 P CB -0.159 31.002 31.700 -0.899 0.000 0.787 31 L N 0.584 121.618 121.223 -0.315 0.000 1.989 31 L HA -0.128 4.210 4.340 -0.004 0.000 0.211 31 L C 2.667 179.410 176.870 -0.212 0.000 1.071 31 L CA 1.933 56.593 54.840 -0.301 0.000 0.749 31 L CB -1.128 40.809 42.059 -0.203 0.000 0.890 31 L HN -0.202 nan 8.230 nan 0.000 0.431 32 R N -1.648 118.802 120.500 -0.083 0.000 2.092 32 R HA -0.097 4.241 4.340 -0.004 0.000 0.231 32 R C 2.041 178.354 176.300 0.022 0.000 1.119 32 R CA 1.465 57.565 56.100 0.001 0.000 0.970 32 R CB -0.296 30.059 30.300 0.091 0.000 0.864 32 R HN 0.360 nan 8.270 nan 0.000 0.440 33 M N 0.257 119.887 119.600 0.050 0.000 2.288 33 M HA -0.062 4.415 4.480 -0.004 0.000 0.266 33 M C 2.188 178.525 176.300 0.062 0.000 1.072 33 M CA 0.916 56.317 55.300 0.168 0.000 1.132 33 M CB -0.870 31.989 32.600 0.431 0.000 1.386 33 M HN 0.128 nan 8.290 nan 0.000 0.432 34 L N 0.945 122.004 121.223 -0.274 0.000 2.012 34 L HA -0.145 4.192 4.340 -0.004 0.000 0.210 34 L C 2.204 178.965 176.870 -0.182 0.000 1.073 34 L CA 1.952 56.428 54.840 -0.607 0.000 0.748 34 L CB -0.654 40.661 42.059 -1.240 0.000 0.891 34 L HN 0.222 nan 8.230 nan 0.000 0.431 35 M N -0.599 118.945 119.600 -0.093 0.000 2.159 35 M HA -0.181 4.297 4.480 -0.004 0.000 0.263 35 M C 2.056 178.396 176.300 0.067 0.000 1.063 35 M CA 1.875 57.198 55.300 0.039 0.000 1.110 35 M CB -0.615 32.011 32.600 0.043 0.000 1.374 35 M HN 0.436 nan 8.290 nan 0.000 0.411 36 N N 0.813 119.558 118.700 0.076 0.000 2.223 36 N HA -0.152 4.586 4.740 -0.004 0.000 0.185 36 N C 1.225 176.836 175.510 0.168 0.000 1.016 36 N CA 1.277 54.397 53.050 0.117 0.000 0.863 36 N CB -0.118 38.443 38.487 0.123 0.000 0.983 36 N HN 0.175 nan 8.380 nan 0.000 0.429 37 N N -0.284 118.530 118.700 0.190 0.000 2.348 37 N HA -0.034 4.704 4.740 -0.004 0.000 0.185 37 N C 0.695 176.322 175.510 0.195 0.000 1.019 37 N CA 0.708 53.913 53.050 0.258 0.000 0.880 37 N CB -0.010 38.646 38.487 0.282 0.000 0.965 37 N HN 0.365 nan 8.380 nan 0.000 0.437 38 L N -0.611 120.689 121.223 0.128 0.000 2.667 38 L HA 0.161 4.499 4.340 -0.004 0.000 0.232 38 L C 0.361 177.300 176.870 0.114 0.000 1.138 38 L CA -0.241 54.657 54.840 0.096 0.000 0.921 38 L CB 0.062 42.131 42.059 0.017 0.000 1.180 38 L HN 0.040 nan 8.230 nan 0.000 0.487 39 D N 1.642 122.123 120.400 0.135 0.000 2.455 39 D HA 0.004 4.641 4.640 -0.004 0.000 0.241 39 D C -1.617 174.768 176.300 0.142 0.000 1.138 39 D CA -1.313 52.761 54.000 0.123 0.000 0.877 39 D CB 1.844 42.721 40.800 0.127 0.000 1.187 39 D HN -0.086 nan 8.370 nan 0.000 0.451 40 P HA -0.117 nan 4.420 nan 0.000 0.221 40 P C 0.934 178.295 177.300 0.101 0.000 1.145 40 P CA 0.979 64.121 63.100 0.071 0.000 0.795 40 P CB 0.161 31.869 31.700 0.012 0.000 0.775 41 Q N -0.867 119.030 119.800 0.162 0.000 2.425 41 Q HA 0.024 4.362 4.340 -0.004 0.000 0.204 41 Q C 1.237 177.470 176.000 0.388 0.000 0.933 41 Q CA 0.512 56.471 55.803 0.260 0.000 0.939 41 Q CB 0.168 29.017 28.738 0.185 0.000 1.044 41 Q HN 0.072 nan 8.270 nan 0.000 0.513 42 V N -0.294 119.826 119.914 0.343 0.000 2.743 42 V HA 0.290 4.408 4.120 -0.004 0.000 0.237 42 V C 0.716 177.069 176.094 0.431 0.000 1.113 42 V CA 0.718 63.213 62.300 0.325 0.000 1.141 42 V CB 0.457 32.442 31.823 0.269 0.000 0.873 42 V HN 0.288 nan 8.190 nan 0.000 0.486 43 A N 0.106 123.160 122.820 0.390 0.000 2.316 43 A HA 0.412 4.730 4.320 -0.004 0.000 0.284 43 A C 1.050 178.864 177.584 0.383 0.000 1.115 43 A CA -0.260 51.968 52.037 0.318 0.000 0.812 43 A CB 0.530 19.656 19.000 0.209 0.000 1.064 43 A HN 0.298 nan 8.150 nan 0.000 0.489 44 E N 0.552 120.924 120.200 0.287 0.000 2.072 44 E HA -0.102 4.245 4.350 -0.004 0.000 0.190 44 E C 0.059 176.814 176.600 0.260 0.000 0.982 44 E CA 1.297 57.890 56.400 0.323 0.000 0.803 44 E CB 0.092 29.914 29.700 0.203 0.000 0.755 44 E HN 0.645 nan 8.360 nan 0.000 0.453 45 N N -0.577 118.239 118.700 0.192 0.000 2.666 45 N HA 0.076 4.814 4.740 -0.004 0.000 0.253 45 N C -2.375 173.231 175.510 0.160 0.000 1.621 45 N CA -1.094 52.059 53.050 0.172 0.000 0.785 45 N CB 0.850 39.443 38.487 0.178 0.000 1.332 45 N HN -0.182 nan 8.380 nan 0.000 0.514 46 P HA -0.061 nan 4.420 nan 0.000 0.229 46 P C 0.590 178.006 177.300 0.194 0.000 1.160 46 P CA 0.753 63.931 63.100 0.130 0.000 0.777 46 P CB 0.455 32.225 31.700 0.117 0.000 0.814 47 K N 0.243 120.750 120.400 0.178 0.000 2.362 47 K HA -0.064 4.253 4.320 -0.004 0.000 0.200 47 K C 1.408 178.199 176.600 0.318 0.000 1.046 47 K CA 0.891 57.260 56.287 0.137 0.000 0.952 47 K CB -0.069 32.400 32.500 -0.050 0.000 0.753 47 K HN 0.311 nan 8.250 nan 0.000 0.466 48 E N 0.383 120.777 120.200 0.324 0.000 2.499 48 E HA 0.139 4.487 4.350 -0.004 0.000 0.199 48 E C -0.139 176.539 176.600 0.129 0.000 1.016 48 E CA -0.049 56.542 56.400 0.318 0.000 0.933 48 E CB 0.238 30.107 29.700 0.282 0.000 1.050 48 E HN 0.131 nan 8.360 nan 0.000 0.462 49 L N -0.417 120.821 121.223 0.025 0.000 4.696 49 L HA -0.213 4.124 4.340 -0.004 0.000 0.425 49 L C -0.130 176.716 176.870 -0.040 0.000 1.115 49 L CA 0.063 54.798 54.840 -0.175 0.000 0.996 49 L CB -1.505 40.311 42.059 -0.404 0.000 2.077 49 L HN 0.017 nan 8.230 nan 0.000 0.792 50 V N 0.469 120.407 119.914 0.041 0.000 2.432 50 V HA 0.147 4.264 4.120 -0.004 0.000 0.271 50 V C 1.252 177.373 176.094 0.045 0.000 1.046 50 V CA 0.259 62.589 62.300 0.050 0.000 0.945 50 V CB 1.628 33.509 31.823 0.097 0.000 0.992 50 V HN 0.111 nan 8.190 nan 0.000 0.471 51 V N 5.053 124.957 119.914 -0.017 0.000 2.436 51 V HA 0.174 4.291 4.120 -0.004 0.000 0.240 51 V C 0.259 176.313 176.094 -0.067 0.000 1.040 51 V CA 1.145 63.411 62.300 -0.056 0.000 1.052 51 V CB -0.273 31.487 31.823 -0.104 0.000 0.707 51 V HN 0.939 nan 8.190 nan 0.000 0.469 52 Y N -2.864 117.287 120.300 -0.249 0.000 2.818 52 Y HA 0.644 5.192 4.550 -0.004 0.000 0.341 52 Y C 0.221 176.103 175.900 -0.029 0.000 1.283 52 Y CA -0.711 57.290 58.100 -0.165 0.000 1.075 52 Y CB 0.874 39.143 38.460 -0.318 0.000 1.370 52 Y HN 0.336 nan 8.280 nan 0.000 0.448 53 G N 0.866 109.724 108.800 0.098 0.000 2.289 53 G HA2 0.316 4.274 3.960 -0.004 0.000 0.280 53 G HA3 0.316 4.274 3.960 -0.004 0.000 0.280 53 G C 0.953 175.987 174.900 0.223 0.000 1.089 53 G CA 1.080 46.197 45.100 0.029 0.000 0.939 53 G HN 2.792 nan 8.290 nan 0.000 0.499 54 G N -0.261 108.719 108.800 0.300 0.000 2.552 54 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.267 54 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.267 54 G C 0.868 175.878 174.900 0.184 0.000 1.174 54 G CA 0.893 46.155 45.100 0.270 0.000 0.955 54 G HN 2.049 nan 8.290 nan 0.000 0.546 55 I N 0.472 121.161 120.570 0.199 0.000 3.712 55 I HA 0.612 4.779 4.170 -0.004 0.000 0.342 55 I C 0.977 177.235 176.117 0.234 0.000 1.487 55 I CA 0.093 61.502 61.300 0.182 0.000 1.179 55 I CB 0.092 38.174 38.000 0.137 0.000 1.403 55 I HN 0.740 nan 8.210 nan 0.000 0.444 56 G N 2.188 111.024 108.800 0.059 0.000 2.335 56 G HA2 0.343 4.301 3.960 -0.004 0.000 0.268 56 G HA3 0.343 4.301 3.960 -0.004 0.000 0.268 56 G C -0.157 174.656 174.900 -0.146 0.000 1.228 56 G CA -0.388 44.562 45.100 -0.251 0.000 0.968 56 G HN 0.473 nan 8.290 nan 0.000 0.459 57 R N 1.515 121.984 120.500 -0.052 0.000 2.832 57 R HA 0.537 4.875 4.340 -0.004 0.000 0.271 57 R C 0.843 177.172 176.300 0.048 0.000 0.996 57 R CA -0.495 55.609 56.100 0.006 0.000 0.977 57 R CB 1.981 32.309 30.300 0.047 0.000 1.168 57 R HN 0.494 nan 8.270 nan 0.000 0.482 58 A N 0.733 123.603 122.820 0.082 0.000 2.081 58 A HA 0.386 4.703 4.320 -0.004 0.000 0.214 58 A C 0.381 178.156 177.584 0.319 0.000 1.158 58 A CA 1.062 53.253 52.037 0.256 0.000 0.724 58 A CB 0.308 19.423 19.000 0.192 0.000 0.826 58 A HN 0.640 nan 8.150 nan 0.000 0.463 59 A N -1.746 121.145 122.820 0.119 0.000 2.609 59 A HA 0.628 4.946 4.320 -0.004 0.000 0.291 59 A C 0.577 178.168 177.584 0.012 0.000 1.096 59 A CA -0.089 52.014 52.037 0.109 0.000 0.684 59 A CB 0.456 19.515 19.000 0.099 0.000 1.282 59 A HN 0.140 nan 8.150 nan 0.000 0.412 60 R N -0.070 120.450 120.500 0.033 0.000 2.092 60 R HA -0.093 4.245 4.340 -0.004 0.000 0.231 60 R C 0.224 176.516 176.300 -0.014 0.000 1.119 60 R CA 2.224 58.339 56.100 0.025 0.000 0.970 60 R CB -0.144 30.178 30.300 0.036 0.000 0.864 60 R HN 0.913 nan 8.270 nan 0.000 0.440 61 N N -4.178 114.489 118.700 -0.053 0.000 3.261 61 N HA -0.004 4.733 4.740 -0.004 0.000 0.248 61 N C -0.706 174.746 175.510 -0.096 0.000 1.498 61 N CA -0.782 52.227 53.050 -0.069 0.000 0.884 61 N CB -0.558 37.959 38.487 0.049 0.000 1.428 61 N HN -0.091 nan 8.380 nan 0.000 0.517 62 W N -0.274 121.074 121.300 0.080 0.000 2.467 62 W HA 0.200 4.858 4.660 -0.004 0.000 0.275 62 W C 2.024 178.619 176.519 0.126 0.000 1.239 62 W CA 0.742 58.145 57.345 0.096 0.000 1.266 62 W CB 0.139 29.617 29.460 0.030 0.000 1.112 62 W HN 0.760 nan 8.180 nan 0.000 0.576 63 E N -0.336 120.025 120.200 0.269 0.000 2.077 63 E HA -0.229 4.118 4.350 -0.004 0.000 0.193 63 E C 1.864 178.542 176.600 0.130 0.000 0.989 63 E CA 1.804 58.310 56.400 0.177 0.000 0.800 63 E CB -0.310 29.463 29.700 0.121 0.000 0.746 63 E HN 0.176 nan 8.360 nan 0.000 0.452 64 C N 0.165 119.528 119.300 0.105 0.000 2.446 64 C HA -0.118 4.340 4.460 -0.004 0.000 0.277 64 C C 2.444 177.473 174.990 0.065 0.000 1.275 64 C CA 0.751 59.811 59.018 0.070 0.000 1.727 64 C CB -1.240 26.536 27.740 0.060 0.000 2.010 64 C HN 0.593 nan 8.230 nan 0.000 0.486 65 Y N 2.534 122.812 120.300 -0.038 0.000 2.081 65 Y HA -0.254 4.294 4.550 -0.004 0.000 0.280 65 Y C 2.168 178.071 175.900 0.005 0.000 1.163 65 Y CA 2.231 60.291 58.100 -0.067 0.000 1.135 65 Y CB -0.478 37.873 38.460 -0.182 0.000 0.970 65 Y HN 0.311 nan 8.280 nan 0.000 0.498 66 D N 0.135 120.610 120.400 0.124 0.000 2.149 66 D HA -0.186 4.452 4.640 -0.004 0.000 0.198 66 D C 2.012 178.249 176.300 -0.105 0.000 0.990 66 D CA 1.659 55.660 54.000 0.002 0.000 0.839 66 D CB -0.277 40.606 40.800 0.137 0.000 0.948 66 D HN 0.245 nan 8.370 nan 0.000 0.460 67 K N 0.731 121.098 120.400 -0.054 0.000 2.103 67 K HA 0.032 4.350 4.320 -0.004 0.000 0.204 67 K C 2.055 178.596 176.600 -0.099 0.000 1.052 67 K CA 0.461 56.715 56.287 -0.055 0.000 0.945 67 K CB -0.344 32.149 32.500 -0.012 0.000 0.722 67 K HN 0.107 nan 8.250 nan 0.000 0.443 68 I N -0.192 120.295 120.570 -0.138 0.000 2.179 68 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 68 I C 1.964 177.925 176.117 -0.260 0.000 1.088 68 I CA 0.915 62.118 61.300 -0.161 0.000 1.357 68 I CB -0.223 37.684 38.000 -0.156 0.000 1.051 68 I HN -0.080 nan 8.210 nan 0.000 0.409 69 V N 0.700 120.375 119.914 -0.399 0.000 2.343 69 V HA -0.307 3.810 4.120 -0.004 0.000 0.247 69 V C 2.505 178.470 176.094 -0.215 0.000 1.051 69 V CA 2.196 64.275 62.300 -0.369 0.000 1.036 69 V CB -0.644 30.900 31.823 -0.465 0.000 0.654 69 V HN 0.506 nan 8.190 nan 0.000 0.451 70 E N -0.104 119.997 120.200 -0.166 0.000 2.077 70 E HA -0.226 4.121 4.350 -0.004 0.000 0.193 70 E C 2.179 178.722 176.600 -0.094 0.000 0.989 70 E CA 1.952 58.288 56.400 -0.107 0.000 0.800 70 E CB -0.101 29.553 29.700 -0.077 0.000 0.746 70 E HN 0.630 nan 8.360 nan 0.000 0.452 71 T N 1.339 115.837 114.554 -0.093 0.000 2.812 71 T HA -0.055 4.293 4.350 -0.004 0.000 0.264 71 T C 1.922 176.578 174.700 -0.073 0.000 1.042 71 T CA 0.861 62.919 62.100 -0.070 0.000 1.140 71 T CB -0.172 68.666 68.868 -0.051 0.000 0.870 71 T HN 0.142 nan 8.240 nan 0.000 0.445 72 L N 0.973 122.137 121.223 -0.098 0.000 2.079 72 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 72 L C 2.841 179.652 176.870 -0.099 0.000 1.081 72 L CA 1.204 55.983 54.840 -0.102 0.000 0.752 72 L CB -1.088 40.874 42.059 -0.161 0.000 0.896 72 L HN 0.302 nan 8.230 nan 0.000 0.433 73 T N -0.311 114.178 114.554 -0.109 0.000 2.833 73 T HA -0.175 4.173 4.350 -0.004 0.000 0.269 73 T C 1.660 176.314 174.700 -0.078 0.000 1.054 73 T CA 1.624 63.665 62.100 -0.099 0.000 1.135 73 T CB -0.172 68.636 68.868 -0.099 0.000 0.869 73 T HN 0.477 nan 8.240 nan 0.000 0.466 74 R N 0.215 120.676 120.500 -0.066 0.000 2.362 74 R HA 0.381 4.719 4.340 -0.004 0.000 0.227 74 R C 0.351 176.626 176.300 -0.042 0.000 0.905 74 R CA -0.324 55.745 56.100 -0.052 0.000 1.067 74 R CB -0.440 29.832 30.300 -0.048 0.000 1.078 74 R HN 0.161 nan 8.270 nan 0.000 0.516 75 L N 2.450 123.649 121.223 -0.041 0.000 2.455 75 L HA 0.093 4.430 4.340 -0.004 0.000 0.272 75 L C -0.079 176.782 176.870 -0.014 0.000 1.174 75 L CA 0.417 55.243 54.840 -0.024 0.000 0.869 75 L CB 0.494 42.544 42.059 -0.016 0.000 1.130 75 L HN 0.173 nan 8.230 nan 0.000 0.474 76 E N 2.408 122.605 120.200 -0.005 0.000 2.312 76 E HA 0.071 4.419 4.350 -0.004 0.000 0.259 76 E C 0.293 176.904 176.600 0.019 0.000 1.122 76 E CA -0.145 56.257 56.400 0.004 0.000 0.922 76 E CB 0.699 30.401 29.700 0.004 0.000 1.109 76 E HN 0.694 nan 8.360 nan 0.000 0.442 77 D N -0.343 120.073 120.400 0.027 0.000 2.371 77 D HA -0.138 4.500 4.640 -0.004 0.000 0.221 77 D C 0.476 176.802 176.300 0.044 0.000 0.986 77 D CA 0.501 54.525 54.000 0.041 0.000 0.899 77 D CB -0.078 40.751 40.800 0.048 0.000 0.902 77 D HN 0.319 nan 8.370 nan 0.000 0.530 78 D N -0.577 119.849 120.400 0.043 0.000 2.538 78 D HA 0.113 4.751 4.640 -0.004 0.000 0.231 78 D C -0.171 176.157 176.300 0.047 0.000 1.229 78 D CA -0.433 53.599 54.000 0.053 0.000 0.828 78 D CB -0.316 40.527 40.800 0.072 0.000 1.035 78 D HN 0.170 nan 8.370 nan 0.000 0.495 79 E N -0.385 119.838 120.200 0.038 0.000 2.221 79 E HA 0.584 4.932 4.350 -0.004 0.000 0.268 79 E C -0.809 175.822 176.600 0.052 0.000 0.933 79 E CA -0.798 55.628 56.400 0.044 0.000 0.809 79 E CB 1.915 31.628 29.700 0.022 0.000 1.190 79 E HN -0.113 nan 8.360 nan 0.000 0.406 80 T N 1.847 116.450 114.554 0.081 0.000 2.879 80 T HA 0.304 4.652 4.350 -0.004 0.000 0.290 80 T C -1.055 173.719 174.700 0.124 0.000 0.993 80 T CA -0.660 61.498 62.100 0.096 0.000 0.975 80 T CB 0.817 69.743 68.868 0.097 0.000 0.981 80 T HN 0.214 nan 8.240 nan 0.000 0.439 81 L N 4.315 125.599 121.223 0.102 0.000 2.305 81 L HA 0.609 4.947 4.340 -0.004 0.000 0.281 81 L C -1.299 175.646 176.870 0.126 0.000 1.085 81 L CA -0.490 54.411 54.840 0.102 0.000 0.813 81 L CB 0.289 42.395 42.059 0.077 0.000 1.157 81 L HN 0.404 nan 8.230 nan 0.000 0.436 82 L N 6.197 127.509 121.223 0.150 0.000 2.275 82 L HA 0.489 4.827 4.340 -0.004 0.000 0.288 82 L C -0.417 176.513 176.870 0.100 0.000 1.046 82 L CA -0.100 54.817 54.840 0.129 0.000 0.805 82 L CB 1.598 43.758 42.059 0.168 0.000 1.193 82 L HN 0.369 nan 8.230 nan 0.000 0.426 83 V N 3.907 123.863 119.914 0.070 0.000 2.384 83 V HA 0.458 4.575 4.120 -0.004 0.000 0.287 83 V C -0.100 176.019 176.094 0.042 0.000 1.020 83 V CA -0.688 61.648 62.300 0.060 0.000 0.850 83 V CB 1.520 33.364 31.823 0.035 0.000 0.987 83 V HN 0.704 nan 8.190 nan 0.000 0.436 84 Q N 3.104 122.932 119.800 0.048 0.000 2.357 84 Q HA 0.295 4.632 4.340 -0.004 0.000 0.266 84 Q C -0.013 176.006 176.000 0.033 0.000 1.021 84 Q CA -0.265 55.560 55.803 0.036 0.000 0.784 84 Q CB 1.632 30.394 28.738 0.039 0.000 1.243 84 Q HN 0.869 nan 8.270 nan 0.000 0.465 85 S N 3.249 118.963 115.700 0.023 0.000 3.410 85 S HA -0.230 4.238 4.470 -0.004 0.000 0.369 85 S C 0.828 175.455 174.600 0.045 0.000 0.961 85 S CA 1.240 59.458 58.200 0.031 0.000 1.248 85 S CB -1.636 61.593 63.200 0.047 0.000 0.914 85 S HN 1.203 nan 8.310 nan 0.000 0.497 86 G N 0.100 108.931 108.800 0.050 0.000 2.143 86 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.248 86 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.248 86 G C -0.245 174.716 174.900 0.101 0.000 0.991 86 G CA 0.722 45.882 45.100 0.100 0.000 0.689 86 G HN 0.832 nan 8.290 nan 0.000 0.522 87 K N 0.858 121.305 120.400 0.080 0.000 2.376 87 K HA 0.557 4.875 4.320 -0.004 0.000 0.257 87 K C -2.742 173.901 176.600 0.072 0.000 0.939 87 K CA -2.412 53.916 56.287 0.067 0.000 0.809 87 K CB 2.639 35.167 32.500 0.047 0.000 1.121 87 K HN -0.027 nan 8.250 nan 0.000 0.425 88 P HA 0.033 nan 4.420 nan 0.000 0.280 88 P C 0.535 177.864 177.300 0.049 0.000 1.386 88 P CA -0.338 62.800 63.100 0.063 0.000 0.899 88 P CB 0.865 32.590 31.700 0.042 0.000 1.098 89 V N 1.602 121.555 119.914 0.065 0.000 3.307 89 V HA 0.525 4.643 4.120 -0.004 0.000 0.253 89 V C 0.755 176.894 176.094 0.075 0.000 1.149 89 V CA 0.750 63.090 62.300 0.066 0.000 1.112 89 V CB -0.293 31.575 31.823 0.076 0.000 0.777 89 V HN 0.523 nan 8.190 nan 0.000 0.464 90 G N -0.735 108.121 108.800 0.095 0.000 2.703 90 G HA2 0.569 4.527 3.960 -0.004 0.000 0.294 90 G HA3 0.569 4.527 3.960 -0.004 0.000 0.294 90 G C -1.901 172.978 174.900 -0.034 0.000 1.451 90 G CA -0.348 44.768 45.100 0.026 0.000 0.869 90 G HN 0.196 nan 8.290 nan 0.000 0.516 91 V N 1.076 120.796 119.914 -0.324 0.000 2.487 91 V HA 0.719 4.837 4.120 -0.004 0.000 0.298 91 V C -1.013 174.783 176.094 -0.498 0.000 1.028 91 V CA -0.542 61.629 62.300 -0.215 0.000 0.860 91 V CB 1.038 32.776 31.823 -0.141 0.000 0.991 91 V HN 0.590 nan 8.190 nan 0.000 0.427 92 F N 2.347 122.306 119.950 0.014 0.000 2.577 92 F HA 0.516 5.041 4.527 -0.004 0.000 0.318 92 F C 0.244 176.055 175.800 0.018 0.000 1.065 92 F CA -0.945 57.064 58.000 0.015 0.000 0.929 92 F CB 1.899 40.908 39.000 0.016 0.000 1.237 92 F HN 0.256 nan 8.300 nan 0.000 0.468 93 K N 1.438 121.956 120.400 0.196 0.000 2.339 93 K HA 0.325 4.643 4.320 -0.004 0.000 0.286 93 K C -0.021 176.663 176.600 0.140 0.000 1.050 93 K CA 0.297 56.661 56.287 0.130 0.000 0.956 93 K CB 0.703 33.264 32.500 0.101 0.000 0.990 93 K HN 0.974 nan 8.250 nan 0.000 0.475 94 T N 0.878 115.498 114.554 0.110 0.000 1.559 94 T HA 0.312 4.660 4.350 -0.004 0.000 0.177 94 T C -0.303 174.503 174.700 0.177 0.000 0.688 94 T CA -0.288 61.879 62.100 0.112 0.000 1.094 94 T CB 0.152 69.023 68.868 0.005 0.000 3.358 94 T HN 0.866 nan 8.240 nan 0.000 0.413 95 H N -1.278 117.826 119.070 0.056 0.000 2.932 95 H HA 0.650 5.203 4.556 -0.004 0.000 0.307 95 H C 0.770 176.131 175.328 0.055 0.000 1.391 95 H CA -0.242 55.836 56.048 0.049 0.000 1.130 95 H CB 0.703 30.489 29.762 0.040 0.000 1.836 95 H HN 0.424 nan 8.280 nan 0.000 0.522 96 S N -0.513 115.279 115.700 0.154 0.000 2.481 96 S HA -0.095 4.373 4.470 -0.004 0.000 0.231 96 S C 0.612 175.257 174.600 0.075 0.000 0.996 96 S CA 0.931 59.182 58.200 0.086 0.000 0.942 96 S CB -0.338 62.926 63.200 0.106 0.000 0.768 96 S HN 0.643 nan 8.310 nan 0.000 0.520 97 N N 1.729 120.537 118.700 0.180 0.000 2.268 97 N HA 0.399 5.137 4.740 -0.004 0.000 0.204 97 N C 0.224 175.707 175.510 -0.045 0.000 1.124 97 N CA 0.384 53.519 53.050 0.141 0.000 0.838 97 N CB 0.656 39.312 38.487 0.282 0.000 0.994 97 N HN 0.577 nan 8.380 nan 0.000 0.489 98 A N 1.415 123.964 122.820 -0.450 0.000 2.252 98 A HA 0.626 4.944 4.320 -0.004 0.000 0.305 98 A C -2.353 175.166 177.584 -0.109 0.000 1.097 98 A CA -1.337 50.497 52.037 -0.339 0.000 0.849 98 A CB 0.205 18.871 19.000 -0.556 0.000 1.142 98 A HN -0.100 nan 8.150 nan 0.000 0.499 99 P HA 0.151 nan 4.420 nan 0.000 0.269 99 P C 0.327 177.671 177.300 0.073 0.000 1.209 99 P CA -0.224 62.915 63.100 0.065 0.000 0.776 99 P CB 0.452 32.207 31.700 0.091 0.000 0.876 100 R N 0.843 121.425 120.500 0.136 0.000 2.200 100 R HA 0.115 4.452 4.340 -0.004 0.000 0.208 100 R C 0.031 176.408 176.300 0.129 0.000 1.033 100 R CA 0.712 56.884 56.100 0.119 0.000 1.000 100 R CB -0.167 30.213 30.300 0.134 0.000 0.906 100 R HN 0.323 nan 8.270 nan 0.000 0.462 101 V N 1.692 121.714 119.914 0.180 0.000 2.686 101 V HA 0.388 4.506 4.120 -0.004 0.000 0.306 101 V C -0.545 175.643 176.094 0.156 0.000 1.065 101 V CA -0.786 61.606 62.300 0.153 0.000 0.894 101 V CB 2.710 34.609 31.823 0.127 0.000 1.004 101 V HN -0.038 nan 8.190 nan 0.000 0.424 102 L N 5.432 126.716 121.223 0.101 0.000 2.333 102 L HA 0.675 5.013 4.340 -0.004 0.000 0.280 102 L C -0.893 176.006 176.870 0.048 0.000 1.004 102 L CA -0.387 54.498 54.840 0.076 0.000 0.820 102 L CB 1.943 44.036 42.059 0.057 0.000 1.247 102 L HN 0.487 nan 8.230 nan 0.000 0.416 103 I N 2.764 123.357 120.570 0.038 0.000 2.465 103 I HA 0.678 4.845 4.170 -0.004 0.000 0.291 103 I C -0.300 175.861 176.117 0.075 0.000 1.014 103 I CA -0.562 60.747 61.300 0.015 0.000 1.093 103 I CB 2.173 40.141 38.000 -0.053 0.000 1.267 103 I HN 0.641 nan 8.210 nan 0.000 0.431 104 A N 5.691 128.548 122.820 0.061 0.000 2.411 104 A HA 0.691 5.008 4.320 -0.004 0.000 0.285 104 A C -1.196 176.410 177.584 0.036 0.000 1.129 104 A CA -0.668 51.416 52.037 0.078 0.000 0.736 104 A CB 0.749 19.777 19.000 0.046 0.000 1.186 104 A HN 0.659 nan 8.150 nan 0.000 0.445 105 N N 0.889 119.584 118.700 -0.008 0.000 2.314 105 N HA 0.517 5.255 4.740 -0.004 0.000 0.294 105 N C 0.098 175.581 175.510 -0.045 0.000 1.029 105 N CA 0.226 53.189 53.050 -0.146 0.000 0.845 105 N CB 1.702 39.868 38.487 -0.534 0.000 1.321 105 N HN 0.674 nan 8.380 nan 0.000 0.481 106 S N -0.107 115.650 115.700 0.096 0.000 3.228 106 S HA -0.173 4.295 4.470 -0.004 0.000 0.282 106 S C -0.010 174.776 174.600 0.310 0.000 1.286 106 S CA 0.226 58.583 58.200 0.262 0.000 1.066 106 S CB -1.520 61.851 63.200 0.284 0.000 1.277 106 S HN 0.682 nan 8.310 nan 0.000 0.661 107 N N 1.450 120.254 118.700 0.173 0.000 2.475 107 N HA 0.462 5.200 4.740 -0.004 0.000 0.267 107 N C -0.313 175.213 175.510 0.026 0.000 1.169 107 N CA 0.422 53.517 53.050 0.076 0.000 0.947 107 N CB 0.593 39.092 38.487 0.020 0.000 1.061 107 N HN 0.421 nan 8.380 nan 0.000 0.466 108 L N 1.621 122.775 121.223 -0.114 0.000 2.381 108 L HA 0.387 4.725 4.340 -0.004 0.000 0.268 108 L C 0.037 176.860 176.870 -0.078 0.000 0.997 108 L CA -1.205 53.619 54.840 -0.027 0.000 0.818 108 L CB 2.209 44.328 42.059 0.101 0.000 1.310 108 L HN 0.103 nan 8.230 nan 0.000 0.416 109 V N 3.836 123.762 119.914 0.020 0.000 2.617 109 V HA -0.046 4.072 4.120 -0.004 0.000 0.304 109 V C -1.340 174.857 176.094 0.172 0.000 1.040 109 V CA -0.410 61.942 62.300 0.087 0.000 1.149 109 V CB 0.773 32.670 31.823 0.124 0.000 0.914 109 V HN 0.707 nan 8.190 nan 0.000 0.487 110 P HA -0.194 nan 4.420 nan 0.000 0.216 110 P C 1.607 178.909 177.300 0.003 0.000 1.153 110 P CA 1.423 64.523 63.100 -0.001 0.000 0.858 110 P CB 0.073 31.759 31.700 -0.023 0.000 0.789 111 H N -2.224 116.796 119.070 -0.084 0.000 2.518 111 H HA -0.090 4.464 4.556 -0.003 0.000 0.289 111 H C 0.987 175.987 175.328 -0.547 0.000 1.051 111 H CA 1.289 57.086 56.048 -0.417 0.000 1.280 111 H CB -0.376 28.929 29.762 -0.762 0.000 1.380 111 H HN 0.257 nan 8.280 nan 0.000 0.566 112 W N -0.086 121.110 121.300 -0.173 0.000 3.132 112 W HA 0.471 5.128 4.660 -0.005 0.000 0.364 112 W C 0.269 176.717 176.519 -0.117 0.000 1.129 112 W CA 0.120 57.307 57.345 -0.264 0.000 1.815 112 W CB 0.072 29.287 29.460 -0.408 0.000 1.099 112 W HN 0.175 nan 8.180 nan 0.000 0.605 113 A N 2.787 125.634 122.820 0.046 0.000 2.922 113 A HA 0.317 4.635 4.320 -0.004 0.000 0.298 113 A C -0.137 177.455 177.584 0.013 0.000 1.588 113 A CA 0.152 52.228 52.037 0.065 0.000 1.288 113 A CB -1.292 17.672 19.000 -0.059 0.000 1.130 113 A HN 0.378 nan 8.150 nan 0.000 0.557 114 N N -1.635 117.093 118.700 0.046 0.000 2.708 114 N HA 0.366 5.104 4.740 -0.004 0.000 0.257 114 N C 0.009 175.548 175.510 0.047 0.000 1.373 114 N CA -0.983 52.060 53.050 -0.012 0.000 0.843 114 N CB 0.358 38.861 38.487 0.028 0.000 1.503 114 N HN 0.246 nan 8.380 nan 0.000 0.504 115 W N -0.175 121.194 121.300 0.115 0.000 2.402 115 W HA -0.016 4.642 4.660 -0.003 0.000 0.286 115 W C 1.369 177.987 176.519 0.166 0.000 1.221 115 W CA 0.622 58.027 57.345 0.099 0.000 1.257 115 W CB 0.089 29.547 29.460 -0.003 0.000 1.120 115 W HN 0.657 nan 8.180 nan 0.000 0.551 116 E N -1.006 119.404 120.200 0.350 0.000 2.077 116 E HA -0.260 4.087 4.350 -0.004 0.000 0.193 116 E C 1.644 178.405 176.600 0.268 0.000 0.989 116 E CA 1.724 58.281 56.400 0.261 0.000 0.800 116 E CB -0.632 29.182 29.700 0.190 0.000 0.746 116 E HN 0.327 nan 8.360 nan 0.000 0.452 117 H N -0.984 118.208 119.070 0.203 0.000 2.395 117 H HA -0.040 4.514 4.556 -0.004 0.000 0.299 117 H C 1.679 177.127 175.328 0.200 0.000 1.070 117 H CA 1.336 57.500 56.048 0.194 0.000 1.356 117 H CB -0.270 29.630 29.762 0.230 0.000 1.401 117 H HN 0.198 nan 8.280 nan 0.000 0.524 118 F N 1.123 121.152 119.950 0.132 0.000 2.091 118 F HA -0.252 4.272 4.527 -0.004 0.000 0.299 118 F C 1.907 177.754 175.800 0.079 0.000 1.103 118 F CA 2.213 60.270 58.000 0.094 0.000 1.228 118 F CB -0.501 38.584 39.000 0.140 0.000 0.984 118 F HN 0.232 nan 8.300 nan 0.000 0.477 119 N N -0.305 118.593 118.700 0.330 0.000 2.244 119 N HA -0.203 4.534 4.740 -0.004 0.000 0.183 119 N C 1.856 177.357 175.510 -0.015 0.000 1.016 119 N CA 0.936 54.096 53.050 0.183 0.000 0.866 119 N CB -0.299 38.325 38.487 0.228 0.000 0.980 119 N HN 0.513 nan 8.380 nan 0.000 0.430 120 E N 1.494 121.658 120.200 -0.060 0.000 2.051 120 E HA -0.175 4.173 4.350 -0.004 0.000 0.192 120 E C 1.848 178.328 176.600 -0.200 0.000 0.991 120 E CA 0.853 57.179 56.400 -0.124 0.000 0.799 120 E CB -0.006 29.604 29.700 -0.151 0.000 0.748 120 E HN 0.341 nan 8.360 nan 0.000 0.449 121 L N 0.844 121.874 121.223 -0.322 0.000 2.093 121 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 121 L C 2.489 179.191 176.870 -0.279 0.000 1.085 121 L CA 1.187 55.842 54.840 -0.308 0.000 0.755 121 L CB -0.384 41.459 42.059 -0.360 0.000 0.904 121 L HN 0.228 nan 8.230 nan 0.000 0.435 122 D N 0.305 120.489 120.400 -0.361 0.000 2.117 122 D HA -0.168 4.470 4.640 -0.004 0.000 0.197 122 D C 2.153 178.380 176.300 -0.121 0.000 0.987 122 D CA 1.375 55.210 54.000 -0.276 0.000 0.829 122 D CB 0.181 40.818 40.800 -0.271 0.000 0.961 122 D HN 0.238 nan 8.370 nan 0.000 0.460 123 A N 0.235 123.000 122.820 -0.091 0.000 2.019 123 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 123 A C 1.983 179.540 177.584 -0.045 0.000 1.164 123 A CA 1.175 53.185 52.037 -0.045 0.000 0.644 123 A CB -0.319 18.663 19.000 -0.030 0.000 0.805 123 A HN 0.216 nan 8.150 nan 0.000 0.449 124 K N -1.393 118.965 120.400 -0.069 0.000 2.404 124 K HA 0.244 4.562 4.320 -0.004 0.000 0.194 124 K C 0.932 177.502 176.600 -0.049 0.000 1.023 124 K CA 0.415 56.670 56.287 -0.055 0.000 1.094 124 K CB 0.015 32.475 32.500 -0.067 0.000 0.841 124 K HN 0.605 nan 8.250 nan 0.000 0.523 125 G N 1.490 110.258 108.800 -0.054 0.000 2.147 125 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.244 125 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.244 125 G C 0.425 175.293 174.900 -0.052 0.000 1.005 125 G CA -0.025 45.052 45.100 -0.038 0.000 0.713 125 G HN 0.307 nan 8.290 nan 0.000 0.515 126 L N -0.428 120.739 121.223 -0.095 0.000 2.728 126 L HA 0.638 4.975 4.340 -0.004 0.000 0.238 126 L C 1.202 177.995 176.870 -0.128 0.000 1.143 126 L CA 0.597 55.380 54.840 -0.095 0.000 0.937 126 L CB 0.260 42.258 42.059 -0.102 0.000 1.225 126 L HN 0.536 nan 8.230 nan 0.000 0.507 127 A N 0.631 123.344 122.820 -0.179 0.000 2.556 127 A HA 0.848 5.166 4.320 -0.004 0.000 0.294 127 A C -1.079 176.459 177.584 -0.076 0.000 1.091 127 A CA -0.433 51.451 52.037 -0.254 0.000 0.704 127 A CB 2.452 20.963 19.000 -0.816 0.000 1.300 127 A HN 0.037 nan 8.150 nan 0.000 0.406 128 M N 1.307 120.992 119.600 0.141 0.000 2.325 128 M HA 0.366 4.844 4.480 -0.004 0.000 0.285 128 M C -2.344 174.292 176.300 0.559 0.000 1.119 128 M CA -0.524 54.971 55.300 0.326 0.000 0.959 128 M CB 1.782 34.477 32.600 0.159 0.000 1.737 128 M HN 0.852 nan 8.290 nan 0.000 0.486 129 Y N 3.054 123.616 120.300 0.437 0.000 2.365 129 Y HA 0.517 5.065 4.550 -0.004 0.000 0.340 129 Y C 0.815 176.728 175.900 0.022 0.000 1.016 129 Y CA 0.372 58.571 58.100 0.166 0.000 1.196 129 Y CB 1.616 40.120 38.460 0.073 0.000 1.167 129 Y HN 0.816 nan 8.280 nan 0.000 0.509 130 G N 3.922 112.557 108.800 -0.274 0.000 2.712 130 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.212 130 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.212 130 G C 0.557 175.180 174.900 -0.462 0.000 1.142 130 G CA 0.278 45.114 45.100 -0.440 0.000 0.789 130 G HN 0.686 nan 8.290 nan 0.000 0.535 131 Q N -1.325 117.864 119.800 -1.019 0.000 1.640 131 Q HA -0.293 4.044 4.340 -0.004 0.000 0.401 131 Q C 1.767 177.694 176.000 -0.122 0.000 0.902 131 Q CA 1.915 57.233 55.803 -0.808 0.000 0.738 131 Q CB -1.205 26.933 28.738 -1.000 0.000 4.166 131 Q HN 0.411 nan 8.270 nan 0.000 0.686 132 M N -1.161 118.388 119.600 -0.084 0.000 2.749 132 M HA -0.003 4.475 4.480 -0.004 0.000 0.240 132 M C 1.896 177.918 176.300 -0.463 0.000 1.285 132 M CA 1.701 56.786 55.300 -0.359 0.000 1.267 132 M CB -0.066 32.338 32.600 -0.326 0.000 1.184 132 M HN 0.730 nan 8.290 nan 0.000 0.526 133 T N -1.763 112.800 114.554 0.015 0.000 3.069 133 T HA 0.416 4.764 4.350 -0.004 0.000 0.252 133 T C 1.478 176.368 174.700 0.317 0.000 1.053 133 T CA 0.372 62.561 62.100 0.148 0.000 0.964 133 T CB 0.039 69.046 68.868 0.232 0.000 1.005 133 T HN 0.231 nan 8.240 nan 0.000 0.532 134 A N 1.995 124.981 122.820 0.276 0.000 1.854 134 A HA 0.379 4.697 4.320 -0.004 0.000 0.214 134 A C 2.502 180.216 177.584 0.216 0.000 1.192 134 A CA 1.240 53.375 52.037 0.164 0.000 0.611 134 A CB -1.345 17.563 19.000 -0.153 0.000 0.832 134 A HN 0.571 nan 8.150 nan 0.000 0.442 135 G N -0.803 108.086 108.800 0.148 0.000 2.813 135 G HA2 0.131 4.089 3.960 -0.004 0.000 0.209 135 G HA3 0.131 4.089 3.960 -0.004 0.000 0.209 135 G C 1.265 176.080 174.900 -0.143 0.000 1.150 135 G CA 1.268 46.412 45.100 0.072 0.000 0.785 135 G HN 0.877 nan 8.290 nan 0.000 0.535 136 S N -1.731 113.979 115.700 0.016 0.000 2.650 136 S HA 0.176 4.643 4.470 -0.004 0.000 0.240 136 S C 0.270 175.016 174.600 0.244 0.000 1.007 136 S CA -0.408 57.743 58.200 -0.082 0.000 0.984 136 S CB -0.282 62.992 63.200 0.122 0.000 0.910 136 S HN 0.436 nan 8.310 nan 0.000 0.509 137 W N 0.291 121.814 121.300 0.371 0.000 5.324 137 W HA -0.152 4.506 4.660 -0.004 0.000 0.404 137 W C -0.123 176.684 176.519 0.479 0.000 1.566 137 W CA -0.309 57.256 57.345 0.367 0.000 0.927 137 W CB -2.539 27.057 29.460 0.226 0.000 2.757 137 W HN 0.491 nan 8.180 nan 0.000 1.382 138 I N -0.365 120.525 120.570 0.533 0.000 3.554 138 I HA 0.212 4.380 4.170 -0.004 0.000 0.321 138 I C -0.347 175.943 176.117 0.288 0.000 1.484 138 I CA -1.305 60.218 61.300 0.370 0.000 0.975 138 I CB -0.269 37.885 38.000 0.256 0.000 1.528 138 I HN -0.023 nan 8.210 nan 0.000 0.609 139 Y N 2.837 123.251 120.300 0.189 0.000 2.304 139 Y HA 0.514 5.062 4.550 -0.004 0.000 0.328 139 Y C 0.971 176.917 175.900 0.075 0.000 1.123 139 Y CA -0.309 57.845 58.100 0.090 0.000 1.218 139 Y CB 0.962 39.498 38.460 0.128 0.000 1.207 139 Y HN 0.267 nan 8.280 nan 0.000 0.495 140 I N 3.551 123.860 120.570 -0.434 0.000 3.326 140 I HA 0.674 4.841 4.170 -0.004 0.000 0.336 140 I C 0.566 176.414 176.117 -0.448 0.000 1.543 140 I CA -0.019 61.111 61.300 -0.283 0.000 1.013 140 I CB -0.102 37.806 38.000 -0.153 0.000 1.468 140 I HN 0.840 nan 8.210 nan 0.000 0.515 141 G N 1.707 109.966 108.800 -0.902 0.000 2.593 141 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.237 141 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.237 141 G C 0.371 174.873 174.900 -0.664 0.000 1.312 141 G CA 0.081 44.813 45.100 -0.613 0.000 0.896 141 G HN 0.305 nan 8.290 nan 0.000 0.574 142 S N -0.055 115.354 115.700 -0.485 0.000 2.481 142 S HA -0.058 4.409 4.470 -0.004 0.000 0.231 142 S C 2.066 176.519 174.600 -0.245 0.000 0.996 142 S CA 1.629 59.520 58.200 -0.513 0.000 0.942 142 S CB -0.029 62.514 63.200 -1.095 0.000 0.768 142 S HN 0.663 nan 8.310 nan 0.000 0.520 143 Q N 1.137 120.885 119.800 -0.087 0.000 2.226 143 Q HA -0.096 4.241 4.340 -0.004 0.000 0.204 143 Q C 2.128 178.149 176.000 0.035 0.000 0.975 143 Q CA 1.313 57.176 55.803 0.100 0.000 0.866 143 Q CB -0.445 28.362 28.738 0.115 0.000 0.915 143 Q HN 0.592 nan 8.270 nan 0.000 0.440 144 G N 1.047 109.775 108.800 -0.119 0.000 2.442 144 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.219 144 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.219 144 G C 1.302 176.231 174.900 0.048 0.000 1.141 144 G CA 0.719 45.775 45.100 -0.073 0.000 0.763 144 G HN 0.472 nan 8.290 nan 0.000 0.554 145 I N -0.258 120.332 120.570 0.033 0.000 3.941 145 I HA 0.187 4.355 4.170 -0.004 0.000 0.321 145 I C 2.280 178.481 176.117 0.140 0.000 1.284 145 I CA 0.024 61.393 61.300 0.116 0.000 1.226 145 I CB 0.438 38.479 38.000 0.069 0.000 1.045 145 I HN 0.051 nan 8.210 nan 0.000 0.420 146 V N 0.806 120.813 119.914 0.154 0.000 2.515 146 V HA -0.298 3.820 4.120 -0.004 0.000 0.250 146 V C 2.177 178.341 176.094 0.116 0.000 1.058 146 V CA 2.381 64.803 62.300 0.204 0.000 1.064 146 V CB -0.204 31.833 31.823 0.357 0.000 0.675 146 V HN 0.572 nan 8.190 nan 0.000 0.461 147 Q N -0.475 119.293 119.800 -0.053 0.000 2.119 147 Q HA -0.088 4.249 4.340 -0.004 0.000 0.201 147 Q C 2.128 177.733 176.000 -0.657 0.000 0.972 147 Q CA 1.749 57.138 55.803 -0.691 0.000 0.847 147 Q CB -0.489 27.536 28.738 -1.187 0.000 0.903 147 Q HN 0.701 nan 8.270 nan 0.000 0.433 148 G N -0.402 108.183 108.800 -0.358 0.000 2.418 148 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 148 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 148 G C 1.341 176.111 174.900 -0.217 0.000 1.158 148 G CA 1.305 46.213 45.100 -0.321 0.000 0.771 148 G HN 0.365 nan 8.290 nan 0.000 0.545 149 T N -0.181 114.301 114.554 -0.121 0.000 2.821 149 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 149 T C 1.951 176.349 174.700 -0.502 0.000 1.046 149 T CA 1.223 63.080 62.100 -0.404 0.000 1.139 149 T CB -0.320 68.360 68.868 -0.313 0.000 0.871 149 T HN 0.400 nan 8.240 nan 0.000 0.454 150 Y N 2.452 122.566 120.300 -0.310 0.000 2.128 150 Y HA -0.164 4.384 4.550 -0.004 0.000 0.284 150 Y C 2.360 178.134 175.900 -0.211 0.000 1.154 150 Y CA 1.426 59.444 58.100 -0.138 0.000 1.149 150 Y CB -0.239 38.205 38.460 -0.027 0.000 0.976 150 Y HN 0.050 nan 8.280 nan 0.000 0.505 151 E N -0.313 119.610 120.200 -0.463 0.000 2.110 151 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 151 E C 2.183 178.519 176.600 -0.441 0.000 0.988 151 E CA 1.707 57.786 56.400 -0.535 0.000 0.804 151 E CB -0.593 28.727 29.700 -0.634 0.000 0.745 151 E HN 0.535 nan 8.360 nan 0.000 0.458 152 T N 1.152 115.455 114.554 -0.419 0.000 2.737 152 T HA -0.097 4.251 4.350 -0.004 0.000 0.265 152 T C 1.615 176.023 174.700 -0.486 0.000 1.038 152 T CA 0.928 62.777 62.100 -0.418 0.000 1.144 152 T CB -0.280 68.339 68.868 -0.415 0.000 0.866 152 T HN 0.042 nan 8.240 nan 0.000 0.434 153 F N 1.134 120.856 119.950 -0.379 0.000 2.134 153 F HA -0.026 4.499 4.527 -0.004 0.000 0.299 153 F C 2.508 178.105 175.800 -0.340 0.000 1.097 153 F CA -0.274 57.538 58.000 -0.314 0.000 1.264 153 F CB -1.422 37.472 39.000 -0.177 0.000 1.001 153 F HN -0.030 nan 8.300 nan 0.000 0.479 154 V N -0.049 119.718 119.914 -0.245 0.000 2.295 154 V HA -0.281 3.837 4.120 -0.004 0.000 0.246 154 V C 2.446 178.401 176.094 -0.231 0.000 1.049 154 V CA 2.214 64.347 62.300 -0.278 0.000 1.024 154 V CB -0.542 30.997 31.823 -0.473 0.000 0.648 154 V HN 0.211 nan 8.190 nan 0.000 0.447 155 E N 0.610 120.633 120.200 -0.294 0.000 2.072 155 E HA -0.139 4.209 4.350 -0.004 0.000 0.191 155 E C 2.112 178.528 176.600 -0.306 0.000 0.985 155 E CA 1.539 57.790 56.400 -0.249 0.000 0.801 155 E CB -0.502 29.081 29.700 -0.195 0.000 0.750 155 E HN 0.497 nan 8.360 nan 0.000 0.452 156 A N 0.255 122.716 122.820 -0.598 0.000 1.908 156 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 156 A C 2.466 180.006 177.584 -0.073 0.000 1.181 156 A CA 1.908 53.640 52.037 -0.507 0.000 0.627 156 A CB -1.388 17.213 19.000 -0.664 0.000 0.818 156 A HN 0.421 nan 8.150 nan 0.000 0.445 157 G N -0.741 108.036 108.800 -0.038 0.000 2.418 157 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.217 157 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.217 157 G C 1.759 176.675 174.900 0.027 0.000 1.158 157 G CA 0.847 46.009 45.100 0.103 0.000 0.771 157 G HN 0.572 nan 8.290 nan 0.000 0.545 158 R N -0.073 120.391 120.500 -0.061 0.000 2.096 158 R HA -0.042 4.296 4.340 -0.004 0.000 0.235 158 R C 2.787 179.013 176.300 -0.124 0.000 1.127 158 R CA 1.435 57.491 56.100 -0.074 0.000 0.968 158 R CB -0.248 29.997 30.300 -0.092 0.000 0.861 158 R HN 0.442 nan 8.270 nan 0.000 0.440 159 Q N -1.120 118.551 119.800 -0.215 0.000 2.172 159 Q HA -0.117 4.221 4.340 -0.004 0.000 0.200 159 Q C 1.138 176.845 176.000 -0.487 0.000 0.964 159 Q CA 1.331 56.911 55.803 -0.371 0.000 0.855 159 Q CB 0.199 28.642 28.738 -0.491 0.000 0.918 159 Q HN 0.610 nan 8.270 nan 0.000 0.444 160 H N -3.014 115.923 119.070 -0.222 0.000 2.788 160 H HA 0.122 4.676 4.556 -0.004 0.000 0.262 160 H C 0.136 175.106 175.328 -0.595 0.000 0.968 160 H CA 0.375 56.123 56.048 -0.499 0.000 1.218 160 H CB 0.755 30.000 29.762 -0.861 0.000 1.443 160 H HN 0.130 nan 8.280 nan 0.000 0.478 161 Y N -1.022 119.319 120.300 0.069 0.000 2.717 161 Y HA 0.310 4.858 4.550 -0.004 0.000 0.250 161 Y C 1.202 177.107 175.900 0.007 0.000 1.149 161 Y CA -0.052 58.069 58.100 0.035 0.000 1.211 161 Y CB 1.736 40.210 38.460 0.024 0.000 1.289 161 Y HN 0.254 nan 8.280 nan 0.000 0.552 162 G N 0.417 109.276 108.800 0.097 0.000 2.147 162 G HA2 -0.038 3.919 3.960 -0.004 0.000 0.244 162 G HA3 -0.038 3.919 3.960 -0.004 0.000 0.244 162 G C 0.906 175.833 174.900 0.045 0.000 1.005 162 G CA 0.387 45.519 45.100 0.054 0.000 0.713 162 G HN 1.136 nan 8.290 nan 0.000 0.515 163 G N -1.009 107.820 108.800 0.048 0.000 3.405 163 G HA2 0.120 4.078 3.960 -0.004 0.000 0.246 163 G HA3 0.120 4.078 3.960 -0.004 0.000 0.246 163 G C 0.798 175.717 174.900 0.032 0.000 1.852 163 G CA 1.044 46.158 45.100 0.023 0.000 1.510 163 G HN 2.067 nan 8.290 nan 0.000 0.570 164 S N 0.905 116.626 115.700 0.034 0.000 2.558 164 S HA 0.419 4.886 4.470 -0.004 0.000 0.288 164 S C 1.303 175.912 174.600 0.014 0.000 1.318 164 S CA 0.250 58.467 58.200 0.027 0.000 1.056 164 S CB 0.340 63.555 63.200 0.026 0.000 0.853 164 S HN 0.686 nan 8.310 nan 0.000 0.505 165 L N 3.695 124.912 121.223 -0.010 0.000 2.728 165 L HA 0.268 4.606 4.340 -0.004 0.000 0.235 165 L C 1.059 177.886 176.870 -0.072 0.000 1.197 165 L CA -0.152 54.648 54.840 -0.065 0.000 0.992 165 L CB -0.321 41.687 42.059 -0.086 0.000 1.263 165 L HN 0.644 nan 8.230 nan 0.000 0.484 166 K N 1.050 121.427 120.400 -0.038 0.000 2.472 166 K HA 0.122 4.440 4.320 -0.004 0.000 0.280 166 K C 1.213 177.788 176.600 -0.042 0.000 1.028 166 K CA 1.047 57.317 56.287 -0.030 0.000 1.045 166 K CB 0.301 32.793 32.500 -0.013 0.000 0.902 166 K HN 0.291 nan 8.250 nan 0.000 0.478 167 G N 2.828 111.612 108.800 -0.027 0.000 2.176 167 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.253 167 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.253 167 G C -0.317 174.571 174.900 -0.020 0.000 0.979 167 G CA 0.201 45.290 45.100 -0.017 0.000 0.641 167 G HN 0.527 nan 8.290 nan 0.000 0.530 168 K N -0.108 120.258 120.400 -0.057 0.000 2.185 168 K HA 0.761 5.078 4.320 -0.004 0.000 0.240 168 K C 0.097 176.731 176.600 0.058 0.000 0.983 168 K CA -0.664 55.564 56.287 -0.097 0.000 0.873 168 K CB 1.540 33.835 32.500 -0.343 0.000 1.118 168 K HN 0.577 nan 8.250 nan 0.000 0.441 169 W N -0.568 120.603 121.300 -0.216 0.000 3.032 169 W HA 0.553 5.210 4.660 -0.004 0.000 0.335 169 W C -1.284 175.094 176.519 -0.234 0.000 1.154 169 W CA -1.071 56.156 57.345 -0.197 0.000 1.204 169 W CB -0.032 29.343 29.460 -0.142 0.000 1.416 169 W HN 0.024 nan 8.180 nan 0.000 0.521 170 V N 4.036 123.864 119.914 -0.145 0.000 2.472 170 V HA 0.343 4.461 4.120 -0.004 0.000 0.290 170 V C -0.340 175.647 176.094 -0.178 0.000 1.037 170 V CA -0.728 61.373 62.300 -0.331 0.000 0.908 170 V CB 1.333 32.864 31.823 -0.487 0.000 0.985 170 V HN 0.434 nan 8.190 nan 0.000 0.454 171 L N 4.914 125.931 121.223 -0.343 0.000 2.296 171 L HA 0.853 5.191 4.340 -0.004 0.000 0.286 171 L C -0.162 176.619 176.870 -0.149 0.000 1.023 171 L CA 0.922 55.653 54.840 -0.182 0.000 0.812 171 L CB 1.655 43.489 42.059 -0.376 0.000 1.223 171 L HN 0.856 nan 8.230 nan 0.000 0.421 172 T N 3.124 117.660 114.554 -0.030 0.000 2.671 172 T HA 0.923 5.271 4.350 -0.004 0.000 0.300 172 T C -1.781 172.952 174.700 0.055 0.000 1.238 172 T CA 0.065 62.166 62.100 0.001 0.000 1.020 172 T CB 1.306 70.182 68.868 0.013 0.000 1.503 172 T HN 1.003 nan 8.240 nan 0.000 0.497 173 A N -0.418 122.455 122.820 0.089 0.000 2.556 173 A HA 0.882 5.200 4.320 -0.004 0.000 0.294 173 A C 0.134 177.782 177.584 0.106 0.000 1.091 173 A CA -0.055 52.037 52.037 0.092 0.000 0.704 173 A CB 1.069 20.133 19.000 0.107 0.000 1.300 173 A HN 2.266 nan 8.150 nan 0.000 0.406 174 G N -0.539 108.308 108.800 0.078 0.000 3.391 174 G HA2 0.129 4.087 3.960 -0.004 0.000 0.683 174 G HA3 0.129 4.087 3.960 -0.004 0.000 0.683 174 G C -0.697 174.239 174.900 0.060 0.000 1.071 174 G CA -0.165 44.980 45.100 0.075 0.000 0.904 174 G HN 1.311 nan 8.290 nan 0.000 0.452 175 L N 2.981 124.220 121.223 0.026 0.000 2.999 175 L HA 0.466 4.804 4.340 -0.004 0.000 0.263 175 L C 1.530 178.388 176.870 -0.021 0.000 1.320 175 L CA -0.030 54.815 54.840 0.009 0.000 0.913 175 L CB 0.292 42.358 42.059 0.012 0.000 1.296 175 L HN 0.751 nan 8.230 nan 0.000 0.546 176 G N -0.501 108.300 108.800 0.001 0.000 2.504 176 G HA2 0.327 4.285 3.960 -0.004 0.000 0.257 176 G HA3 0.327 4.285 3.960 -0.004 0.000 0.257 176 G C 1.031 175.908 174.900 -0.038 0.000 1.451 176 G CA 0.309 45.412 45.100 0.004 0.000 1.059 176 G HN 0.318 nan 8.290 nan 0.000 0.550 177 G N -0.699 108.115 108.800 0.023 0.000 2.433 177 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.216 177 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.216 177 G C 1.709 176.591 174.900 -0.029 0.000 1.186 177 G CA 1.234 46.339 45.100 0.008 0.000 0.779 177 G HN 0.333 nan 8.290 nan 0.000 0.543 178 M N 0.754 120.384 119.600 0.050 0.000 2.248 178 M HA 0.107 4.585 4.480 -0.004 0.000 0.265 178 M C 2.893 179.216 176.300 0.038 0.000 1.079 178 M CA 1.212 56.522 55.300 0.016 0.000 1.150 178 M CB -1.308 31.324 32.600 0.054 0.000 1.366 178 M HN 0.284 nan 8.290 nan 0.000 0.433 179 G N 0.350 109.193 108.800 0.071 0.000 2.448 179 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.219 179 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.219 179 G C 1.522 176.447 174.900 0.042 0.000 1.127 179 G CA 0.980 46.131 45.100 0.085 0.000 0.766 179 G HN 0.562 nan 8.290 nan 0.000 0.552 180 G N 0.727 109.506 108.800 -0.036 0.000 2.498 180 G HA2 0.118 4.075 3.960 -0.004 0.000 0.219 180 G HA3 0.118 4.075 3.960 -0.004 0.000 0.219 180 G C 1.814 176.684 174.900 -0.050 0.000 1.119 180 G CA 1.199 46.253 45.100 -0.077 0.000 0.766 180 G HN 0.599 nan 8.290 nan 0.000 0.552 181 A N 0.234 123.025 122.820 -0.049 0.000 2.066 181 A HA 0.028 4.345 4.320 -0.004 0.000 0.218 181 A C 2.251 179.957 177.584 0.203 0.000 1.157 181 A CA 1.464 53.574 52.037 0.121 0.000 0.670 181 A CB -0.229 18.822 19.000 0.084 0.000 0.804 181 A HN 0.458 nan 8.150 nan 0.000 0.453 182 Q N -0.127 119.768 119.800 0.158 0.000 2.030 182 Q HA -0.147 4.191 4.340 -0.004 0.000 0.204 182 Q C -0.479 175.686 176.000 0.275 0.000 0.986 182 Q CA 1.858 57.797 55.803 0.227 0.000 0.843 182 Q CB -1.063 27.792 28.738 0.196 0.000 0.904 182 Q HN 0.549 nan 8.270 nan 0.000 0.420 183 P HA -0.189 nan 4.420 nan 0.000 0.215 183 P C 1.465 178.851 177.300 0.144 0.000 1.157 183 P CA 1.093 64.279 63.100 0.143 0.000 0.868 183 P CB -0.037 31.730 31.700 0.112 0.000 0.788 184 L N -0.020 121.309 121.223 0.177 0.000 2.056 184 L HA -0.002 4.336 4.340 -0.004 0.000 0.207 184 L C 2.532 179.499 176.870 0.161 0.000 1.078 184 L CA 1.878 56.778 54.840 0.100 0.000 0.749 184 L CB -1.626 40.442 42.059 0.015 0.000 0.901 184 L HN -0.105 nan 8.230 nan 0.000 0.433 185 A N -0.368 122.615 122.820 0.273 0.000 1.908 185 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 185 A C 2.467 180.337 177.584 0.478 0.000 1.181 185 A CA 2.026 54.295 52.037 0.387 0.000 0.627 185 A CB -1.217 17.974 19.000 0.318 0.000 0.818 185 A HN 0.569 nan 8.150 nan 0.000 0.445 186 A N -1.151 121.905 122.820 0.394 0.000 1.877 186 A HA -0.109 4.209 4.320 -0.004 0.000 0.216 186 A C 2.321 179.941 177.584 0.061 0.000 1.186 186 A CA 2.379 54.450 52.037 0.057 0.000 0.620 186 A CB -1.392 17.492 19.000 -0.192 0.000 0.822 186 A HN 0.433 nan 8.150 nan 0.000 0.443 187 T N 0.600 115.193 114.554 0.065 0.000 2.684 187 T HA -0.132 4.216 4.350 -0.004 0.000 0.267 187 T C 1.764 176.498 174.700 0.058 0.000 1.036 187 T CA 1.622 63.735 62.100 0.022 0.000 1.148 187 T CB -0.427 68.431 68.868 -0.017 0.000 0.863 187 T HN 0.382 nan 8.240 nan 0.000 0.436 188 L N 0.579 121.874 121.223 0.120 0.000 2.201 188 L HA 0.008 4.346 4.340 -0.004 0.000 0.212 188 L C 2.809 179.876 176.870 0.328 0.000 1.105 188 L CA 0.892 55.816 54.840 0.141 0.000 0.775 188 L CB -0.541 41.549 42.059 0.052 0.000 0.913 188 L HN 0.226 nan 8.230 nan 0.000 0.440 189 A N -0.476 122.562 122.820 0.363 0.000 2.206 189 A HA 0.237 4.555 4.320 -0.004 0.000 0.211 189 A C 1.783 179.426 177.584 0.099 0.000 1.158 189 A CA 0.922 53.097 52.037 0.231 0.000 0.761 189 A CB -0.355 18.725 19.000 0.133 0.000 0.801 189 A HN 0.535 nan 8.150 nan 0.000 0.473 190 G N -2.692 106.150 108.800 0.070 0.000 2.179 190 G HA2 0.170 4.127 3.960 -0.004 0.000 0.220 190 G HA3 0.170 4.127 3.960 -0.004 0.000 0.220 190 G C 0.284 175.172 174.900 -0.019 0.000 0.990 190 G CA 0.169 45.280 45.100 0.018 0.000 0.646 190 G HN 1.535 nan 8.290 nan 0.000 0.517 191 A N -0.750 122.045 122.820 -0.041 0.000 2.306 191 A HA 0.764 5.082 4.320 -0.004 0.000 0.330 191 A C 0.860 178.419 177.584 -0.041 0.000 1.146 191 A CA 0.205 52.201 52.037 -0.068 0.000 0.827 191 A CB 0.952 19.855 19.000 -0.161 0.000 1.178 191 A HN 0.958 nan 8.150 nan 0.000 0.490 192 C N 0.968 120.272 119.300 0.006 0.000 2.563 192 C HA 0.729 5.187 4.460 -0.004 0.000 0.358 192 C C 0.958 175.984 174.990 0.060 0.000 1.336 192 C CA 0.161 59.198 59.018 0.031 0.000 2.454 192 C CB 0.430 28.207 27.740 0.063 0.000 2.448 192 C HN 1.037 nan 8.230 nan 0.000 0.670 193 S N 0.442 116.182 115.700 0.067 0.000 2.537 193 S HA 0.658 5.125 4.470 -0.004 0.000 0.270 193 S C -1.411 173.257 174.600 0.113 0.000 1.142 193 S CA -0.671 57.585 58.200 0.093 0.000 0.870 193 S CB 1.211 64.415 63.200 0.008 0.000 1.112 193 S HN 0.607 nan 8.310 nan 0.000 0.466 194 L N 2.346 123.684 121.223 0.192 0.000 2.305 194 L HA 0.614 4.951 4.340 -0.004 0.000 0.284 194 L C -1.232 175.703 176.870 0.108 0.000 1.013 194 L CA -0.357 54.565 54.840 0.136 0.000 0.819 194 L CB 1.028 43.197 42.059 0.183 0.000 1.227 194 L HN 0.839 nan 8.230 nan 0.000 0.417 195 N N 6.937 125.681 118.700 0.074 0.000 2.524 195 N HA 0.350 5.087 4.740 -0.004 0.000 0.261 195 N C -1.122 174.422 175.510 0.057 0.000 0.998 195 N CA -0.567 52.523 53.050 0.066 0.000 0.915 195 N CB 1.987 40.514 38.487 0.067 0.000 1.187 195 N HN 0.382 nan 8.380 nan 0.000 0.507 196 I N 1.756 122.355 120.570 0.050 0.000 2.395 196 I HA 0.247 4.415 4.170 -0.004 0.000 0.289 196 I C 0.546 176.682 176.117 0.031 0.000 1.023 196 I CA -0.219 61.102 61.300 0.035 0.000 1.350 196 I CB 0.656 38.662 38.000 0.010 0.000 1.409 196 I HN 0.516 nan 8.210 nan 0.000 0.507 197 E N 3.424 123.651 120.200 0.045 0.000 2.290 197 E HA 0.397 4.745 4.350 -0.004 0.000 0.274 197 E C -0.489 176.167 176.600 0.094 0.000 0.889 197 E CA -0.375 56.047 56.400 0.037 0.000 0.760 197 E CB 1.807 31.524 29.700 0.028 0.000 1.206 197 E HN 0.389 nan 8.360 nan 0.000 0.419 198 S N 2.759 118.478 115.700 0.032 0.000 2.527 198 S HA 0.078 4.545 4.470 -0.004 0.000 0.222 198 S C -0.068 174.643 174.600 0.184 0.000 0.985 198 S CA 0.218 58.470 58.200 0.088 0.000 0.921 198 S CB 0.033 63.277 63.200 0.074 0.000 0.772 198 S HN 0.482 nan 8.310 nan 0.000 0.529 199 Q N 0.683 120.485 119.800 0.004 0.000 2.333 199 Q HA 0.309 4.647 4.340 -0.004 0.000 0.265 199 Q C 0.294 176.198 176.000 -0.160 0.000 0.989 199 Q CA -0.400 55.352 55.803 -0.084 0.000 0.842 199 Q CB 1.492 30.022 28.738 -0.348 0.000 1.262 199 Q HN -0.012 nan 8.270 nan 0.000 0.451 200 Q N 1.484 121.093 119.800 -0.318 0.000 2.135 200 Q HA -0.207 4.131 4.340 -0.004 0.000 0.204 200 Q C 1.763 177.664 176.000 -0.165 0.000 0.981 200 Q CA 2.538 58.105 55.803 -0.394 0.000 0.856 200 Q CB 0.007 28.502 28.738 -0.405 0.000 0.902 200 Q HN 0.753 nan 8.270 nan 0.000 0.425 201 S N -0.810 114.827 115.700 -0.106 0.000 2.419 201 S HA -0.102 4.366 4.470 -0.004 0.000 0.233 201 S C 1.750 176.360 174.600 0.017 0.000 1.016 201 S CA 0.626 58.800 58.200 -0.043 0.000 0.974 201 S CB -0.170 63.012 63.200 -0.031 0.000 0.786 201 S HN 0.267 nan 8.310 nan 0.000 0.492 202 R N 1.256 121.747 120.500 -0.015 0.000 2.093 202 R HA 0.308 4.645 4.340 -0.004 0.000 0.224 202 R C 2.273 178.603 176.300 0.050 0.000 1.101 202 R CA 0.967 57.092 56.100 0.043 0.000 0.979 202 R CB -1.157 29.114 30.300 -0.048 0.000 0.877 202 R HN 0.510 nan 8.270 nan 0.000 0.441 203 I N 1.389 121.956 120.570 -0.005 0.000 2.208 203 I HA -0.288 3.880 4.170 -0.004 0.000 0.245 203 I C 1.532 177.677 176.117 0.048 0.000 1.097 203 I CA 1.476 62.782 61.300 0.010 0.000 1.363 203 I CB -0.372 37.608 38.000 -0.034 0.000 1.051 203 I HN 0.038 nan 8.210 nan 0.000 0.413 204 D N 0.525 120.947 120.400 0.038 0.000 2.144 204 D HA -0.192 4.445 4.640 -0.004 0.000 0.199 204 D C 1.956 178.347 176.300 0.153 0.000 0.984 204 D CA 1.167 55.201 54.000 0.057 0.000 0.834 204 D CB -0.325 40.484 40.800 0.015 0.000 0.955 204 D HN 0.197 nan 8.370 nan 0.000 0.465 205 F N 1.731 121.679 119.950 -0.003 0.000 2.146 205 F HA -0.079 4.446 4.527 -0.004 0.000 0.298 205 F C 2.104 177.927 175.800 0.039 0.000 1.096 205 F CA 0.954 58.965 58.000 0.018 0.000 1.275 205 F CB -0.253 38.754 39.000 0.012 0.000 1.008 205 F HN -0.207 nan 8.300 nan 0.000 0.480 206 R N 0.101 120.713 120.500 0.188 0.000 2.115 206 R HA -0.070 4.268 4.340 -0.004 0.000 0.230 206 R C 2.348 178.741 176.300 0.155 0.000 1.111 206 R CA 0.989 57.159 56.100 0.117 0.000 0.976 206 R CB -0.834 29.509 30.300 0.071 0.000 0.870 206 R HN 0.318 nan 8.270 nan 0.000 0.445 207 L N 0.063 121.362 121.223 0.127 0.000 2.056 207 L HA -0.149 4.189 4.340 -0.004 0.000 0.207 207 L C 1.920 178.854 176.870 0.106 0.000 1.078 207 L CA 1.458 56.353 54.840 0.092 0.000 0.749 207 L CB -0.329 41.766 42.059 0.060 0.000 0.901 207 L HN 0.228 nan 8.230 nan 0.000 0.433 208 E N -0.555 119.732 120.200 0.145 0.000 2.153 208 E HA -0.186 4.162 4.350 -0.004 0.000 0.194 208 E C 1.785 178.485 176.600 0.167 0.000 0.988 208 E CA 1.721 58.205 56.400 0.140 0.000 0.811 208 E CB -0.072 29.721 29.700 0.154 0.000 0.746 208 E HN 0.553 nan 8.360 nan 0.000 0.466 209 T N -2.240 112.454 114.554 0.234 0.000 3.086 209 T HA 0.193 4.541 4.350 -0.004 0.000 0.250 209 T C 0.529 175.349 174.700 0.199 0.000 1.074 209 T CA -0.365 61.890 62.100 0.258 0.000 0.988 209 T CB 0.063 69.126 68.868 0.324 0.000 0.988 209 T HN 0.056 nan 8.240 nan 0.000 0.530 210 R N -0.607 119.961 120.500 0.113 0.000 3.531 210 R HA -0.193 4.145 4.340 -0.004 0.000 0.280 210 R C -0.352 175.885 176.300 -0.106 0.000 1.130 210 R CA 0.699 56.792 56.100 -0.012 0.000 0.757 210 R CB -2.657 27.595 30.300 -0.080 0.000 1.218 210 R HN 0.521 nan 8.270 nan 0.000 0.454 211 Y N -1.455 118.835 120.300 -0.017 0.000 2.510 211 Y HA 0.246 4.794 4.550 -0.004 0.000 0.273 211 Y C 1.226 177.121 175.900 -0.008 0.000 1.119 211 Y CA 0.574 58.663 58.100 -0.018 0.000 1.286 211 Y CB 1.077 39.523 38.460 -0.024 0.000 1.061 211 Y HN 0.102 nan 8.280 nan 0.000 0.542 212 V N -0.475 119.507 119.914 0.114 0.000 2.962 212 V HA 0.244 4.361 4.120 -0.004 0.000 0.313 212 V C -0.359 175.747 176.094 0.019 0.000 1.099 212 V CA -0.562 61.775 62.300 0.062 0.000 0.971 212 V CB 2.090 33.956 31.823 0.072 0.000 1.028 212 V HN 0.014 nan 8.190 nan 0.000 0.430 213 D N 2.032 122.429 120.400 -0.005 0.000 2.269 213 D HA 0.148 4.786 4.640 -0.004 0.000 0.220 213 D C 0.236 176.528 176.300 -0.013 0.000 0.962 213 D CA 0.843 54.824 54.000 -0.032 0.000 0.884 213 D CB 0.633 41.386 40.800 -0.079 0.000 1.023 213 D HN 0.851 nan 8.370 nan 0.000 0.484 214 E N -0.366 119.837 120.200 0.005 0.000 2.449 214 E HA 0.428 4.776 4.350 -0.004 0.000 0.278 214 E C -1.067 175.549 176.600 0.028 0.000 0.992 214 E CA -0.895 55.517 56.400 0.019 0.000 0.807 214 E CB 1.798 31.519 29.700 0.034 0.000 1.350 214 E HN -0.209 nan 8.360 nan 0.000 0.462 215 Q N 0.902 120.717 119.800 0.026 0.000 2.331 215 Q HA 0.599 4.937 4.340 -0.004 0.000 0.267 215 Q C -1.173 174.842 176.000 0.024 0.000 1.006 215 Q CA -0.645 55.174 55.803 0.026 0.000 0.818 215 Q CB 1.793 30.541 28.738 0.017 0.000 1.276 215 Q HN 0.684 nan 8.270 nan 0.000 0.450 216 A N 1.992 124.826 122.820 0.023 0.000 2.346 216 A HA 0.243 4.561 4.320 -0.004 0.000 0.252 216 A C 0.983 178.577 177.584 0.016 0.000 1.089 216 A CA 0.286 52.329 52.037 0.010 0.000 0.797 216 A CB 0.414 19.410 19.000 -0.006 0.000 1.047 216 A HN 0.941 nan 8.150 nan 0.000 0.494 217 T N -2.279 112.279 114.554 0.006 0.000 3.067 217 T HA 0.308 4.656 4.350 -0.004 0.000 0.257 217 T C 0.028 174.737 174.700 0.016 0.000 1.105 217 T CA 0.931 63.039 62.100 0.014 0.000 1.104 217 T CB -0.712 68.159 68.868 0.004 0.000 0.925 217 T HN 0.930 nan 8.240 nan 0.000 0.498 218 D N -1.460 118.944 120.400 0.005 0.000 2.808 218 D HA 0.234 4.871 4.640 -0.004 0.000 0.294 218 D C 0.355 176.649 176.300 -0.011 0.000 1.278 218 D CA -0.857 53.143 54.000 0.001 0.000 0.756 218 D CB 0.326 41.124 40.800 -0.004 0.000 1.271 218 D HN -0.109 nan 8.370 nan 0.000 0.425 219 L N 0.589 121.806 121.223 -0.010 0.000 2.042 219 L HA -0.034 4.304 4.340 -0.004 0.000 0.210 219 L C 1.202 178.053 176.870 -0.031 0.000 1.076 219 L CA 2.133 56.964 54.840 -0.014 0.000 0.749 219 L CB -0.954 41.103 42.059 -0.003 0.000 0.893 219 L HN 0.530 nan 8.230 nan 0.000 0.432 220 D N -0.616 119.766 120.400 -0.030 0.000 2.117 220 D HA -0.213 4.424 4.640 -0.004 0.000 0.197 220 D C 1.849 178.110 176.300 -0.065 0.000 0.987 220 D CA 1.536 55.511 54.000 -0.043 0.000 0.829 220 D CB -0.200 40.580 40.800 -0.033 0.000 0.961 220 D HN 0.520 nan 8.370 nan 0.000 0.460 221 D N 0.274 120.641 120.400 -0.056 0.000 2.144 221 D HA -0.086 4.551 4.640 -0.004 0.000 0.199 221 D C 1.938 178.182 176.300 -0.095 0.000 0.984 221 D CA 1.501 55.459 54.000 -0.070 0.000 0.834 221 D CB -0.027 40.745 40.800 -0.047 0.000 0.955 221 D HN 0.084 nan 8.370 nan 0.000 0.465 222 A N 0.143 122.914 122.820 -0.081 0.000 1.908 222 A HA -0.117 4.201 4.320 -0.004 0.000 0.218 222 A C 2.382 179.852 177.584 -0.190 0.000 1.181 222 A CA 1.231 53.204 52.037 -0.107 0.000 0.627 222 A CB -0.852 18.104 19.000 -0.072 0.000 0.818 222 A HN 0.390 nan 8.150 nan 0.000 0.445 223 L N -0.616 120.498 121.223 -0.181 0.000 2.156 223 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 223 L C 2.459 179.178 176.870 -0.251 0.000 1.095 223 L CA 0.648 55.337 54.840 -0.253 0.000 0.770 223 L CB -0.553 41.409 42.059 -0.161 0.000 0.914 223 L HN 0.232 nan 8.230 nan 0.000 0.439 224 V N 0.177 119.974 119.914 -0.195 0.000 2.287 224 V HA -0.305 3.812 4.120 -0.004 0.000 0.248 224 V C 2.645 178.565 176.094 -0.291 0.000 1.053 224 V CA 1.877 64.055 62.300 -0.204 0.000 1.027 224 V CB -0.613 31.116 31.823 -0.157 0.000 0.646 224 V HN 0.441 nan 8.190 nan 0.000 0.447 225 R N -0.509 119.805 120.500 -0.311 0.000 2.075 225 R HA -0.080 4.258 4.340 -0.004 0.000 0.232 225 R C 2.282 178.299 176.300 -0.472 0.000 1.126 225 R CA 1.353 57.166 56.100 -0.479 0.000 0.963 225 R CB -0.389 29.748 30.300 -0.271 0.000 0.858 225 R HN 0.347 nan 8.270 nan 0.000 0.435 226 I N 1.077 121.427 120.570 -0.367 0.000 2.208 226 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 226 I C 2.542 178.419 176.117 -0.401 0.000 1.097 226 I CA 1.471 62.507 61.300 -0.440 0.000 1.363 226 I CB -1.262 36.219 38.000 -0.866 0.000 1.051 226 I HN 0.181 nan 8.210 nan 0.000 0.413 227 A N 0.639 123.237 122.820 -0.370 0.000 1.902 227 A HA -0.261 4.057 4.320 -0.004 0.000 0.217 227 A C 2.486 179.947 177.584 -0.205 0.000 1.181 227 A CA 2.012 53.899 52.037 -0.250 0.000 0.623 227 A CB -0.574 18.308 19.000 -0.198 0.000 0.818 227 A HN 0.397 nan 8.150 nan 0.000 0.443 228 K N -1.720 118.511 120.400 -0.282 0.000 2.001 228 K HA -0.177 4.141 4.320 -0.004 0.000 0.208 228 K C 1.878 178.379 176.600 -0.165 0.000 1.048 228 K CA 1.732 57.857 56.287 -0.270 0.000 0.932 228 K CB -0.358 31.880 32.500 -0.438 0.000 0.715 228 K HN 0.462 nan 8.250 nan 0.000 0.437 229 Y N 1.256 121.492 120.300 -0.108 0.000 2.242 229 Y HA -0.153 4.394 4.550 -0.004 0.000 0.291 229 Y C 2.755 178.607 175.900 -0.079 0.000 1.137 229 Y CA 1.579 59.626 58.100 -0.088 0.000 1.181 229 Y CB -1.143 37.261 38.460 -0.094 0.000 0.989 229 Y HN 0.342 nan 8.280 nan 0.000 0.527 230 T N -2.393 112.191 114.554 0.050 0.000 2.821 230 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 230 T C 2.208 176.913 174.700 0.009 0.000 1.046 230 T CA 1.087 63.199 62.100 0.020 0.000 1.139 230 T CB -0.785 68.085 68.868 0.004 0.000 0.871 230 T HN 0.236 nan 8.240 nan 0.000 0.454 231 A N 1.857 124.670 122.820 -0.012 0.000 1.972 231 A HA -0.067 4.250 4.320 -0.004 0.000 0.219 231 A C 2.163 179.748 177.584 0.001 0.000 1.169 231 A CA 1.551 53.580 52.037 -0.013 0.000 0.635 231 A CB -0.616 18.364 19.000 -0.033 0.000 0.810 231 A HN 0.677 nan 8.150 nan 0.000 0.446 232 E N -1.676 118.536 120.200 0.020 0.000 2.478 232 E HA 0.269 4.617 4.350 -0.004 0.000 0.194 232 E C 1.054 177.667 176.600 0.022 0.000 1.045 232 E CA 0.270 56.687 56.400 0.028 0.000 0.868 232 E CB -0.035 29.702 29.700 0.061 0.000 0.885 232 E HN 0.711 nan 8.360 nan 0.000 0.505 233 G N 2.153 110.965 108.800 0.020 0.000 2.160 233 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.251 233 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.251 233 G C -0.000 174.899 174.900 -0.001 0.000 1.008 233 G CA 0.412 45.516 45.100 0.006 0.000 0.724 233 G HN 0.153 nan 8.290 nan 0.000 0.514 234 K N -0.224 120.181 120.400 0.009 0.000 2.107 234 K HA 0.674 4.992 4.320 -0.004 0.000 0.251 234 K C 0.446 177.011 176.600 -0.058 0.000 1.012 234 K CA 0.142 56.403 56.287 -0.043 0.000 0.920 234 K CB 1.222 33.672 32.500 -0.083 0.000 1.033 234 K HN 0.560 nan 8.250 nan 0.000 0.478 235 A N 3.035 125.797 122.820 -0.097 0.000 2.664 235 A HA 0.416 4.733 4.320 -0.004 0.000 0.338 235 A C -0.646 176.857 177.584 -0.136 0.000 1.280 235 A CA -0.547 51.441 52.037 -0.082 0.000 0.809 235 A CB -0.241 18.727 19.000 -0.053 0.000 1.114 235 A HN 0.598 nan 8.150 nan 0.000 0.479 236 I N 2.054 122.520 120.570 -0.173 0.000 2.474 236 I HA 0.340 4.508 4.170 -0.004 0.000 0.294 236 I C 0.370 176.427 176.117 -0.100 0.000 1.005 236 I CA -0.538 60.617 61.300 -0.243 0.000 1.113 236 I CB 2.514 40.149 38.000 -0.608 0.000 1.289 236 I HN 0.609 nan 8.210 nan 0.000 0.436 237 S N 6.783 122.441 115.700 -0.069 0.000 2.480 237 S HA 0.733 5.201 4.470 -0.004 0.000 0.286 237 S C -0.660 173.946 174.600 0.010 0.000 1.180 237 S CA -0.666 57.529 58.200 -0.008 0.000 1.075 237 S CB 1.194 64.401 63.200 0.012 0.000 0.996 237 S HN 0.427 nan 8.310 nan 0.000 0.487 238 I N 2.304 122.894 120.570 0.032 0.000 2.406 238 I HA 0.590 4.758 4.170 -0.004 0.000 0.290 238 I C 0.231 176.371 176.117 0.039 0.000 0.999 238 I CA -0.880 60.443 61.300 0.038 0.000 1.124 238 I CB 1.825 39.843 38.000 0.030 0.000 1.289 238 I HN 0.856 nan 8.210 nan 0.000 0.441 239 A N 6.472 129.315 122.820 0.039 0.000 2.306 239 A HA 0.805 5.122 4.320 -0.004 0.000 0.314 239 A C -1.045 176.567 177.584 0.045 0.000 1.164 239 A CA -0.405 51.658 52.037 0.044 0.000 0.822 239 A CB 1.108 20.132 19.000 0.040 0.000 1.130 239 A HN 0.606 nan 8.150 nan 0.000 0.496 240 L N 2.138 123.394 121.223 0.056 0.000 2.376 240 L HA 0.319 4.656 4.340 -0.004 0.000 0.275 240 L C -0.183 176.753 176.870 0.110 0.000 0.987 240 L CA -0.193 54.687 54.840 0.066 0.000 0.828 240 L CB 1.386 43.469 42.059 0.040 0.000 1.249 240 L HN 0.838 nan 8.230 nan 0.000 0.409 241 H N 4.808 123.879 119.070 0.001 0.000 2.955 241 H HA 0.570 5.124 4.556 -0.004 0.000 0.290 241 H C -0.096 175.231 175.328 -0.001 0.000 1.047 241 H CA 0.559 56.606 56.048 -0.002 0.000 1.484 241 H CB 0.484 30.248 29.762 0.003 0.000 1.501 241 H HN 0.903 nan 8.280 nan 0.000 0.521 242 G N 3.926 112.672 108.800 -0.090 0.000 2.325 242 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.295 242 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.295 242 G C -1.749 173.096 174.900 -0.092 0.000 1.274 242 G CA -0.905 44.108 45.100 -0.146 0.000 0.857 242 G HN 0.595 nan 8.290 nan 0.000 0.499 243 N N 0.256 118.900 118.700 -0.094 0.000 2.407 243 N HA 0.533 5.271 4.740 -0.004 0.000 0.277 243 N C 1.140 176.570 175.510 -0.134 0.000 0.995 243 N CA 0.236 53.219 53.050 -0.113 0.000 0.903 243 N CB 1.947 40.374 38.487 -0.099 0.000 1.218 243 N HN 0.802 nan 8.380 nan 0.000 0.487 244 A N 3.504 126.207 122.820 -0.194 0.000 1.972 244 A HA -0.063 4.254 4.320 -0.004 0.000 0.219 244 A C 1.837 179.191 177.584 -0.383 0.000 1.169 244 A CA 1.906 53.760 52.037 -0.305 0.000 0.635 244 A CB -0.523 18.215 19.000 -0.437 0.000 0.810 244 A HN 0.729 nan 8.150 nan 0.000 0.446 245 A N -0.672 121.992 122.820 -0.259 0.000 2.168 245 A HA 0.005 4.322 4.320 -0.004 0.000 0.215 245 A C 1.782 179.335 177.584 -0.052 0.000 1.152 245 A CA 1.299 53.277 52.037 -0.098 0.000 0.716 245 A CB -0.255 18.797 19.000 0.087 0.000 0.794 245 A HN 0.664 nan 8.150 nan 0.000 0.465 246 E N -0.646 119.516 120.200 -0.064 0.000 2.162 246 E HA 0.110 4.458 4.350 -0.004 0.000 0.193 246 E C 1.622 178.204 176.600 -0.029 0.000 0.953 246 E CA 0.462 56.843 56.400 -0.032 0.000 0.849 246 E CB -0.055 29.628 29.700 -0.027 0.000 0.810 246 E HN 0.613 nan 8.360 nan 0.000 0.470 247 I N 0.818 121.363 120.570 -0.041 0.000 2.333 247 I HA -0.196 3.972 4.170 -0.004 0.000 0.246 247 I C 2.022 178.159 176.117 0.033 0.000 1.106 247 I CA 0.565 61.863 61.300 -0.004 0.000 1.411 247 I CB 0.048 38.044 38.000 -0.006 0.000 1.082 247 I HN 0.063 nan 8.210 nan 0.000 0.420 248 L N 0.927 122.158 121.223 0.013 0.000 2.017 248 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 248 L C -0.386 176.515 176.870 0.052 0.000 1.073 248 L CA 2.328 57.242 54.840 0.124 0.000 0.745 248 L CB -1.826 40.326 42.059 0.155 0.000 0.894 248 L HN 0.123 nan 8.230 nan 0.000 0.432 249 P HA -0.181 nan 4.420 nan 0.000 0.216 249 P C 1.435 178.712 177.300 -0.039 0.000 1.150 249 P CA 1.022 64.091 63.100 -0.052 0.000 0.837 249 P CB 0.174 31.857 31.700 -0.027 0.000 0.786 250 E N -0.054 120.145 120.200 -0.002 0.000 2.077 250 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 250 E C 1.873 178.494 176.600 0.035 0.000 0.989 250 E CA 1.165 57.571 56.400 0.011 0.000 0.800 250 E CB -1.205 28.505 29.700 0.018 0.000 0.746 250 E HN 0.120 nan 8.360 nan 0.000 0.452 251 L N -0.463 120.812 121.223 0.087 0.000 2.083 251 L HA -0.153 4.185 4.340 -0.004 0.000 0.209 251 L C 2.418 179.354 176.870 0.111 0.000 1.083 251 L CA 0.857 55.801 54.840 0.173 0.000 0.752 251 L CB -0.404 41.865 42.059 0.349 0.000 0.899 251 L HN 0.100 nan 8.230 nan 0.000 0.433 252 V N -0.021 119.837 119.914 -0.093 0.000 2.332 252 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 252 V C 2.452 178.487 176.094 -0.099 0.000 1.055 252 V CA 1.804 63.947 62.300 -0.263 0.000 1.038 252 V CB -0.533 31.007 31.823 -0.472 0.000 0.651 252 V HN 0.423 nan 8.190 nan 0.000 0.450 253 K N -0.209 120.154 120.400 -0.061 0.000 2.147 253 K HA -0.122 4.196 4.320 -0.004 0.000 0.205 253 K C 2.205 178.803 176.600 -0.003 0.000 1.049 253 K CA 1.245 57.514 56.287 -0.030 0.000 0.936 253 K CB -0.195 32.292 32.500 -0.020 0.000 0.722 253 K HN 0.409 nan 8.250 nan 0.000 0.446 254 R N -0.390 120.122 120.500 0.019 0.000 2.299 254 R HA 0.016 4.354 4.340 -0.004 0.000 0.197 254 R C 0.947 177.278 176.300 0.050 0.000 0.971 254 R CA 0.562 56.684 56.100 0.036 0.000 1.030 254 R CB 0.218 30.549 30.300 0.052 0.000 0.932 254 R HN 0.352 nan 8.270 nan 0.000 0.477 255 G N 1.163 109.994 108.800 0.052 0.000 2.179 255 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.257 255 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.257 255 G C 0.213 175.189 174.900 0.127 0.000 1.010 255 G CA 0.142 45.285 45.100 0.070 0.000 0.736 255 G HN 0.157 nan 8.290 nan 0.000 0.513 256 V N 0.235 120.257 119.914 0.180 0.000 2.637 256 V HA 0.376 4.494 4.120 -0.004 0.000 0.296 256 V C 1.107 177.381 176.094 0.299 0.000 1.046 256 V CA 0.261 62.710 62.300 0.248 0.000 1.066 256 V CB 1.476 33.473 31.823 0.290 0.000 0.968 256 V HN 0.421 nan 8.190 nan 0.000 0.483 257 R N 5.625 126.262 120.500 0.228 0.000 2.352 257 R HA 0.390 4.728 4.340 -0.004 0.000 0.304 257 R C -2.626 173.578 176.300 -0.160 0.000 1.104 257 R CA -1.593 54.556 56.100 0.081 0.000 0.991 257 R CB 1.536 31.885 30.300 0.082 0.000 1.140 257 R HN 0.517 nan 8.270 nan 0.000 0.540 258 P HA 0.119 nan 4.420 nan 0.000 0.275 258 P C -0.367 176.399 177.300 -0.890 0.000 1.266 258 P CA -0.252 61.937 63.100 -1.519 0.000 0.793 258 P CB 0.929 31.597 31.700 -1.719 0.000 1.074 259 D N -0.888 118.961 120.400 -0.918 0.000 2.346 259 D HA 0.147 4.784 4.640 -0.004 0.000 0.206 259 D C 0.580 176.734 176.300 -0.244 0.000 1.001 259 D CA 1.167 54.901 54.000 -0.443 0.000 0.871 259 D CB 0.420 40.906 40.800 -0.524 0.000 0.943 259 D HN 0.285 nan 8.370 nan 0.000 0.518 260 M N 0.385 119.739 119.600 -0.410 0.000 2.465 260 M HA 0.254 4.732 4.480 -0.004 0.000 0.284 260 M C -1.984 174.068 176.300 -0.414 0.000 1.212 260 M CA -0.541 54.605 55.300 -0.255 0.000 0.910 260 M CB 3.626 36.158 32.600 -0.113 0.000 1.725 260 M HN -0.419 nan 8.290 nan 0.000 0.477 261 V N 1.244 120.928 119.914 -0.383 0.000 2.638 261 V HA 0.822 4.940 4.120 -0.004 0.000 0.306 261 V C -0.442 175.323 176.094 -0.548 0.000 1.052 261 V CA -0.345 61.673 62.300 -0.470 0.000 0.885 261 V CB 2.114 33.626 31.823 -0.520 0.000 0.999 261 V HN 0.961 nan 8.190 nan 0.000 0.424 262 T N 2.481 116.741 114.554 -0.490 0.000 2.618 262 T HA 0.629 4.977 4.350 -0.004 0.000 0.293 262 T C -2.236 172.344 174.700 -0.201 0.000 1.093 262 T CA -0.304 61.463 62.100 -0.555 0.000 1.061 262 T CB 2.062 70.306 68.868 -1.041 0.000 1.498 262 T HN 0.858 nan 8.240 nan 0.000 0.494 263 D N -0.156 120.194 120.400 -0.084 0.000 2.803 263 D HA 0.412 5.050 4.640 -0.004 0.000 0.218 263 D C -1.152 175.231 176.300 0.138 0.000 1.245 263 D CA -0.216 53.827 54.000 0.072 0.000 0.821 263 D CB 1.806 42.644 40.800 0.064 0.000 1.626 263 D HN 0.399 nan 8.370 nan 0.000 0.487 264 Q N 2.022 121.927 119.800 0.174 0.000 2.141 264 Q HA 0.201 4.539 4.340 -0.004 0.000 0.295 264 Q C -0.522 175.600 176.000 0.203 0.000 0.870 264 Q CA -0.366 55.559 55.803 0.203 0.000 1.096 264 Q CB 0.676 29.551 28.738 0.227 0.000 1.288 264 Q HN 0.709 nan 8.270 nan 0.000 0.418 265 T N -2.593 112.101 114.554 0.233 0.000 2.748 265 T HA 0.165 4.512 4.350 -0.004 0.000 0.304 265 T C 0.709 175.594 174.700 0.310 0.000 1.041 265 T CA -0.316 61.935 62.100 0.252 0.000 1.033 265 T CB 1.308 70.358 68.868 0.303 0.000 0.995 265 T HN 0.007 nan 8.240 nan 0.000 0.536 266 S N 1.053 116.950 115.700 0.328 0.000 3.697 266 S HA 0.397 4.865 4.470 -0.004 0.000 0.207 266 S C 1.647 176.395 174.600 0.247 0.000 1.459 266 S CA -0.279 58.158 58.200 0.395 0.000 1.122 266 S CB -1.001 62.423 63.200 0.373 0.000 1.311 266 S HN 0.832 nan 8.310 nan 0.000 0.487 267 A N 1.059 124.058 122.820 0.298 0.000 2.172 267 A HA -0.118 4.199 4.320 -0.004 0.000 0.216 267 A C 1.591 179.183 177.584 0.014 0.000 1.154 267 A CA 1.352 53.458 52.037 0.116 0.000 0.701 267 A CB -0.739 18.276 19.000 0.026 0.000 0.789 267 A HN 0.904 nan 8.150 nan 0.000 0.465 268 H N -2.333 116.797 119.070 0.099 0.000 2.521 268 H HA 0.126 4.679 4.556 -0.004 0.000 0.286 268 H C 0.115 175.551 175.328 0.180 0.000 1.034 268 H CA 1.034 57.169 56.048 0.146 0.000 1.278 268 H CB 0.028 29.921 29.762 0.217 0.000 1.386 268 H HN 0.293 nan 8.280 nan 0.000 0.567 269 D N -0.072 119.902 120.400 -0.710 0.000 2.363 269 D HA 0.173 4.811 4.640 -0.004 0.000 0.258 269 D C -2.090 173.894 176.300 -0.526 0.000 1.259 269 D CA -2.627 50.835 54.000 -0.896 0.000 0.921 269 D CB 1.254 41.273 40.800 -1.303 0.000 1.201 269 D HN -0.012 nan 8.370 nan 0.000 0.524 270 P HA -0.107 nan 4.420 nan 0.000 0.219 270 P C 1.483 178.725 177.300 -0.096 0.000 1.146 270 P CA 0.353 63.368 63.100 -0.141 0.000 0.808 270 P CB 0.419 32.056 31.700 -0.105 0.000 0.779 271 L N -1.085 119.989 121.223 -0.248 0.000 2.179 271 L HA 0.035 4.372 4.340 -0.004 0.000 0.208 271 L C 1.429 178.095 176.870 -0.340 0.000 1.096 271 L CA 1.948 56.650 54.840 -0.231 0.000 0.779 271 L CB -0.622 41.279 42.059 -0.263 0.000 0.922 271 L HN -0.092 nan 8.230 nan 0.000 0.443 272 N N -1.569 116.939 118.700 -0.319 0.000 2.317 272 N HA 0.172 4.910 4.740 -0.004 0.000 0.199 272 N C 1.391 176.916 175.510 0.024 0.000 1.145 272 N CA 0.884 53.758 53.050 -0.293 0.000 0.882 272 N CB 0.590 38.911 38.487 -0.275 0.000 1.113 272 N HN 0.368 nan 8.380 nan 0.000 0.486 273 G N -1.140 107.720 108.800 0.099 0.000 3.192 273 G HA2 0.080 4.037 3.960 -0.004 0.000 0.239 273 G HA3 0.080 4.037 3.960 -0.004 0.000 0.239 273 G C -0.580 174.537 174.900 0.361 0.000 1.084 273 G CA 0.095 45.351 45.100 0.259 0.000 0.784 273 G HN 0.192 nan 8.290 nan 0.000 0.540 274 Y N 0.556 120.921 120.300 0.107 0.000 2.331 274 Y HA 0.562 5.110 4.550 -0.004 0.000 0.326 274 Y C -1.100 174.473 175.900 -0.545 0.000 1.020 274 Y CA -1.338 56.719 58.100 -0.072 0.000 1.136 274 Y CB 1.725 40.136 38.460 -0.081 0.000 1.157 274 Y HN -0.068 nan 8.280 nan 0.000 0.444 275 L N 9.561 130.325 121.223 -0.765 0.000 2.369 275 L HA 0.503 4.841 4.340 -0.004 0.000 0.279 275 L C -2.534 173.931 176.870 -0.675 0.000 1.108 275 L CA -1.822 52.483 54.840 -0.892 0.000 0.852 275 L CB 0.300 42.181 42.059 -0.297 0.000 1.169 275 L HN 0.436 nan 8.230 nan 0.000 0.452 276 P HA 0.135 nan 4.420 nan 0.000 0.269 276 P C -0.991 176.094 177.300 -0.358 0.000 1.209 276 P CA -0.265 62.438 63.100 -0.661 0.000 0.776 276 P CB 0.540 31.376 31.700 -1.441 0.000 0.876 277 A N 2.773 125.515 122.820 -0.131 0.000 2.546 277 A HA 0.389 4.706 4.320 -0.004 0.000 0.243 277 A C 1.589 179.262 177.584 0.148 0.000 1.063 277 A CA 0.930 52.968 52.037 0.001 0.000 0.757 277 A CB -1.519 17.496 19.000 0.026 0.000 0.991 277 A HN 0.876 nan 8.150 nan 0.000 0.503 278 G N 0.974 109.864 108.800 0.150 0.000 2.225 278 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.254 278 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.254 278 G C 0.006 175.075 174.900 0.282 0.000 0.988 278 G CA 0.383 45.599 45.100 0.193 0.000 0.625 278 G HN 0.775 nan 8.290 nan 0.000 0.527 279 W N 1.609 122.893 121.300 -0.027 0.000 2.253 279 W HA 0.673 5.330 4.660 -0.004 0.000 0.348 279 W C 1.061 177.586 176.519 0.009 0.000 1.229 279 W CA 0.032 57.369 57.345 -0.013 0.000 1.335 279 W CB 0.260 29.700 29.460 -0.034 0.000 1.165 279 W HN 0.432 nan 8.180 nan 0.000 0.631 280 T N -1.898 112.820 114.554 0.274 0.000 2.943 280 T HA 0.119 4.467 4.350 -0.004 0.000 0.284 280 T C 0.639 175.541 174.700 0.337 0.000 1.015 280 T CA -0.634 61.617 62.100 0.252 0.000 1.042 280 T CB 1.248 70.225 68.868 0.182 0.000 1.055 280 T HN 0.609 nan 8.240 nan 0.000 0.500 281 W N 1.159 122.569 121.300 0.183 0.000 2.342 281 W HA -0.137 4.521 4.660 -0.004 0.000 0.297 281 W C 1.385 178.047 176.519 0.238 0.000 1.213 281 W CA 1.792 59.279 57.345 0.236 0.000 1.251 281 W CB -0.109 29.459 29.460 0.179 0.000 1.136 281 W HN 0.878 nan 8.180 nan 0.000 0.526 282 E N 0.133 120.510 120.200 0.296 0.000 2.072 282 E HA -0.247 4.101 4.350 -0.004 0.000 0.191 282 E C 2.100 178.754 176.600 0.090 0.000 0.985 282 E CA 1.708 58.208 56.400 0.165 0.000 0.801 282 E CB -0.826 28.960 29.700 0.143 0.000 0.750 282 E HN 0.359 nan 8.360 nan 0.000 0.452 283 Q N -0.586 119.279 119.800 0.109 0.000 2.096 283 Q HA -0.199 4.139 4.340 -0.004 0.000 0.204 283 Q C 1.973 178.073 176.000 0.167 0.000 0.982 283 Q CA 1.586 57.422 55.803 0.056 0.000 0.850 283 Q CB -0.295 28.421 28.738 -0.037 0.000 0.901 283 Q HN 0.455 nan 8.270 nan 0.000 0.422 284 Y N 0.958 121.331 120.300 0.123 0.000 2.145 284 Y HA -0.253 4.295 4.550 -0.004 0.000 0.286 284 Y C 2.249 178.079 175.900 -0.116 0.000 1.145 284 Y CA 1.004 59.162 58.100 0.097 0.000 1.148 284 Y CB 0.232 38.559 38.460 -0.221 0.000 0.981 284 Y HN -0.028 nan 8.280 nan 0.000 0.507 285 R N 0.637 120.942 120.500 -0.326 0.000 2.096 285 R HA -0.145 4.192 4.340 -0.004 0.000 0.235 285 R C 1.624 177.817 176.300 -0.180 0.000 1.127 285 R CA 1.547 57.431 56.100 -0.359 0.000 0.968 285 R CB -0.921 29.245 30.300 -0.224 0.000 0.861 285 R HN 0.484 nan 8.270 nan 0.000 0.440 286 D N 0.259 120.609 120.400 -0.084 0.000 2.097 286 D HA -0.071 4.566 4.640 -0.004 0.000 0.197 286 D C 1.996 178.270 176.300 -0.044 0.000 0.984 286 D CA 1.011 54.980 54.000 -0.052 0.000 0.826 286 D CB -0.111 40.670 40.800 -0.032 0.000 0.973 286 D HN 0.170 nan 8.370 nan 0.000 0.460 287 R N 0.521 121.015 120.500 -0.010 0.000 2.189 287 R HA 0.111 4.449 4.340 -0.004 0.000 0.218 287 R C 2.085 178.399 176.300 0.023 0.000 1.074 287 R CA 0.766 56.884 56.100 0.029 0.000 0.991 287 R CB -0.093 30.259 30.300 0.087 0.000 0.883 287 R HN 0.051 nan 8.270 nan 0.000 0.457 288 A N 0.919 123.700 122.820 -0.066 0.000 2.070 288 A HA -0.153 4.164 4.320 -0.004 0.000 0.220 288 A C 1.801 179.337 177.584 -0.080 0.000 1.159 288 A CA 1.103 53.063 52.037 -0.128 0.000 0.656 288 A CB -0.053 18.753 19.000 -0.323 0.000 0.800 288 A HN 0.169 nan 8.150 nan 0.000 0.453 289 Q N -0.790 118.972 119.800 -0.062 0.000 2.250 289 Q HA -0.048 4.289 4.340 -0.004 0.000 0.200 289 Q C 2.183 178.173 176.000 -0.016 0.000 0.941 289 Q CA 1.839 57.619 55.803 -0.038 0.000 0.872 289 Q CB -0.555 28.161 28.738 -0.036 0.000 0.965 289 Q HN 0.850 nan 8.270 nan 0.000 0.480 290 T N -1.384 113.164 114.554 -0.010 0.000 2.939 290 T HA 0.088 4.436 4.350 -0.004 0.000 0.254 290 T C 0.841 175.548 174.700 0.012 0.000 1.041 290 T CA 0.398 62.497 62.100 -0.001 0.000 1.142 290 T CB 0.248 69.113 68.868 -0.005 0.000 0.874 290 T HN -0.040 nan 8.240 nan 0.000 0.452 291 E N 1.603 121.817 120.200 0.024 0.000 3.935 291 E HA 0.222 4.570 4.350 -0.004 0.000 0.226 291 E C -2.134 174.497 176.600 0.052 0.000 1.220 291 E CA -1.643 54.782 56.400 0.042 0.000 1.226 291 E CB 1.686 31.420 29.700 0.056 0.000 1.237 291 E HN 0.332 nan 8.360 nan 0.000 0.417 292 P HA -0.167 nan 4.420 nan 0.000 0.216 292 P C 1.302 178.624 177.300 0.036 0.000 1.150 292 P CA 1.098 64.208 63.100 0.018 0.000 0.837 292 P CB 0.358 32.063 31.700 0.009 0.000 0.786 293 A N 0.609 123.457 122.820 0.046 0.000 1.933 293 A HA -0.070 4.248 4.320 -0.004 0.000 0.218 293 A C 2.491 180.110 177.584 0.059 0.000 1.175 293 A CA 2.239 54.306 52.037 0.050 0.000 0.628 293 A CB -1.502 17.528 19.000 0.050 0.000 0.814 293 A HN 0.244 nan 8.150 nan 0.000 0.444 294 A N -0.757 122.110 122.820 0.077 0.000 1.968 294 A HA 0.103 4.420 4.320 -0.004 0.000 0.217 294 A C 2.191 179.858 177.584 0.138 0.000 1.169 294 A CA 1.523 53.625 52.037 0.108 0.000 0.638 294 A CB -0.706 18.368 19.000 0.124 0.000 0.812 294 A HN 0.342 nan 8.150 nan 0.000 0.446 295 V N -0.440 119.560 119.914 0.143 0.000 2.307 295 V HA -0.212 3.906 4.120 -0.004 0.000 0.245 295 V C 2.567 178.665 176.094 0.007 0.000 1.045 295 V CA 1.905 64.277 62.300 0.121 0.000 1.024 295 V CB -0.737 31.164 31.823 0.131 0.000 0.651 295 V HN 0.357 nan 8.190 nan 0.000 0.449 296 V N 0.309 120.229 119.914 0.011 0.000 2.332 296 V HA -0.305 3.813 4.120 -0.004 0.000 0.248 296 V C 2.528 178.607 176.094 -0.025 0.000 1.055 296 V CA 2.442 64.734 62.300 -0.014 0.000 1.038 296 V CB -0.692 31.134 31.823 0.004 0.000 0.651 296 V HN 0.558 nan 8.190 nan 0.000 0.450 297 K N 1.160 121.562 120.400 0.003 0.000 2.026 297 K HA -0.089 4.229 4.320 -0.004 0.000 0.208 297 K C 2.048 178.632 176.600 -0.026 0.000 1.048 297 K CA 1.914 58.201 56.287 0.001 0.000 0.929 297 K CB -0.826 31.693 32.500 0.031 0.000 0.713 297 K HN 0.363 nan 8.250 nan 0.000 0.439 298 A N 0.595 123.394 122.820 -0.035 0.000 1.902 298 A HA -0.046 4.271 4.320 -0.004 0.000 0.217 298 A C 2.399 179.857 177.584 -0.210 0.000 1.181 298 A CA 2.140 54.115 52.037 -0.103 0.000 0.623 298 A CB -1.119 17.797 19.000 -0.140 0.000 0.818 298 A HN 0.454 nan 8.150 nan 0.000 0.443 299 A N -0.121 122.560 122.820 -0.232 0.000 1.877 299 A HA -0.164 4.153 4.320 -0.004 0.000 0.216 299 A C 2.116 179.589 177.584 -0.186 0.000 1.186 299 A CA 1.820 53.752 52.037 -0.175 0.000 0.620 299 A CB -0.452 18.484 19.000 -0.106 0.000 0.822 299 A HN 0.539 nan 8.150 nan 0.000 0.443 300 K N -0.533 119.773 120.400 -0.157 0.000 2.097 300 K HA -0.152 4.166 4.320 -0.004 0.000 0.205 300 K C 2.295 178.819 176.600 -0.126 0.000 1.050 300 K CA 1.477 57.666 56.287 -0.164 0.000 0.938 300 K CB -0.188 32.256 32.500 -0.093 0.000 0.718 300 K HN 0.598 nan 8.250 nan 0.000 0.442 301 Q N 0.157 119.909 119.800 -0.080 0.000 2.124 301 Q HA -0.114 4.224 4.340 -0.004 0.000 0.202 301 Q C 2.136 178.115 176.000 -0.034 0.000 0.977 301 Q CA 1.450 57.228 55.803 -0.042 0.000 0.850 301 Q CB 0.039 28.768 28.738 -0.015 0.000 0.901 301 Q HN 0.182 nan 8.270 nan 0.000 0.429 302 S N 0.309 115.986 115.700 -0.038 0.000 2.387 302 S HA -0.057 4.411 4.470 -0.004 0.000 0.226 302 S C 1.863 176.488 174.600 0.041 0.000 1.026 302 S CA 0.840 59.067 58.200 0.044 0.000 0.972 302 S CB -0.050 63.223 63.200 0.120 0.000 0.814 302 S HN 0.314 nan 8.310 nan 0.000 0.477 303 M N 1.177 120.653 119.600 -0.205 0.000 2.149 303 M HA -0.134 4.344 4.480 -0.004 0.000 0.261 303 M C 2.411 178.651 176.300 -0.101 0.000 1.064 303 M CA 1.448 56.561 55.300 -0.312 0.000 1.102 303 M CB -0.530 31.743 32.600 -0.545 0.000 1.369 303 M HN 0.392 nan 8.290 nan 0.000 0.408 304 A N -0.219 122.558 122.820 -0.072 0.000 1.902 304 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 304 A C 2.235 179.834 177.584 0.024 0.000 1.181 304 A CA 1.561 53.581 52.037 -0.028 0.000 0.623 304 A CB -0.923 18.062 19.000 -0.025 0.000 0.818 304 A HN 0.299 nan 8.150 nan 0.000 0.443 305 V N -0.542 119.401 119.914 0.047 0.000 2.343 305 V HA -0.294 3.824 4.120 -0.004 0.000 0.247 305 V C 2.416 178.586 176.094 0.128 0.000 1.051 305 V CA 2.314 64.655 62.300 0.068 0.000 1.036 305 V CB -1.001 30.857 31.823 0.057 0.000 0.654 305 V HN 0.855 nan 8.190 nan 0.000 0.451 306 H N -0.621 118.474 119.070 0.042 0.000 2.326 306 H HA -0.122 4.432 4.556 -0.004 0.000 0.301 306 H C 2.258 177.628 175.328 0.070 0.000 1.081 306 H CA 1.616 57.709 56.048 0.076 0.000 1.334 306 H CB 0.238 30.084 29.762 0.139 0.000 1.385 306 H HN 0.230 nan 8.280 nan 0.000 0.504 307 V N 0.908 120.901 119.914 0.130 0.000 2.515 307 V HA -0.222 3.896 4.120 -0.004 0.000 0.250 307 V C 2.468 178.650 176.094 0.146 0.000 1.058 307 V CA 1.928 64.296 62.300 0.113 0.000 1.064 307 V CB -0.479 31.367 31.823 0.038 0.000 0.675 307 V HN 0.427 nan 8.190 nan 0.000 0.461 308 Q N 0.753 120.609 119.800 0.092 0.000 2.124 308 Q HA -0.137 4.200 4.340 -0.004 0.000 0.202 308 Q C 2.113 178.128 176.000 0.024 0.000 0.977 308 Q CA 2.104 57.942 55.803 0.059 0.000 0.850 308 Q CB -0.529 28.227 28.738 0.030 0.000 0.901 308 Q HN 0.593 nan 8.270 nan 0.000 0.429 309 A N 0.015 122.849 122.820 0.025 0.000 1.902 309 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 309 A C 2.109 179.657 177.584 -0.060 0.000 1.181 309 A CA 1.716 53.701 52.037 -0.087 0.000 0.623 309 A CB -0.563 18.423 19.000 -0.023 0.000 0.818 309 A HN 0.513 nan 8.150 nan 0.000 0.443 310 M N -0.656 119.007 119.600 0.106 0.000 2.108 310 M HA -0.133 4.344 4.480 -0.004 0.000 0.261 310 M C 2.095 178.388 176.300 -0.011 0.000 1.066 310 M CA 1.435 56.758 55.300 0.038 0.000 1.107 310 M CB -0.543 31.911 32.600 -0.242 0.000 1.356 310 M HN 0.365 nan 8.290 nan 0.000 0.406 311 L N -0.148 121.133 121.223 0.096 0.000 2.083 311 L HA -0.240 4.098 4.340 -0.004 0.000 0.209 311 L C 1.953 178.853 176.870 0.049 0.000 1.083 311 L CA 0.968 55.894 54.840 0.143 0.000 0.752 311 L CB -0.744 41.414 42.059 0.166 0.000 0.899 311 L HN 0.270 nan 8.230 nan 0.000 0.433 312 D N -0.347 120.030 120.400 -0.039 0.000 2.117 312 D HA -0.159 4.479 4.640 -0.004 0.000 0.198 312 D C 2.084 178.319 176.300 -0.108 0.000 0.982 312 D CA 1.259 55.190 54.000 -0.114 0.000 0.828 312 D CB -0.191 40.476 40.800 -0.222 0.000 0.967 312 D HN 0.149 nan 8.370 nan 0.000 0.464 313 F N 1.231 121.153 119.950 -0.047 0.000 2.134 313 F HA -0.124 4.401 4.527 -0.004 0.000 0.299 313 F C 2.616 178.373 175.800 -0.071 0.000 1.097 313 F CA 0.914 58.869 58.000 -0.076 0.000 1.264 313 F CB -0.722 38.201 39.000 -0.128 0.000 1.001 313 F HN -0.019 nan 8.300 nan 0.000 0.479 314 Q N 0.530 120.402 119.800 0.120 0.000 2.096 314 Q HA -0.240 4.097 4.340 -0.004 0.000 0.204 314 Q C 2.368 178.407 176.000 0.066 0.000 0.982 314 Q CA 1.474 57.318 55.803 0.068 0.000 0.850 314 Q CB -0.165 28.623 28.738 0.083 0.000 0.901 314 Q HN 0.266 nan 8.270 nan 0.000 0.422 315 K N -0.096 120.340 120.400 0.060 0.000 2.209 315 K HA -0.150 4.167 4.320 -0.004 0.000 0.204 315 K C 1.450 178.075 176.600 0.040 0.000 1.048 315 K CA 0.904 57.218 56.287 0.045 0.000 0.940 315 K CB 0.265 32.783 32.500 0.031 0.000 0.729 315 K HN 0.206 nan 8.250 nan 0.000 0.451 316 Q N -0.742 119.087 119.800 0.049 0.000 2.482 316 Q HA 0.053 4.391 4.340 -0.004 0.000 0.209 316 Q C 0.998 177.026 176.000 0.048 0.000 0.961 316 Q CA 0.821 56.656 55.803 0.053 0.000 0.945 316 Q CB 0.270 29.057 28.738 0.083 0.000 1.012 316 Q HN 0.561 nan 8.270 nan 0.000 0.515 317 G N -0.793 108.030 108.800 0.039 0.000 2.175 317 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.244 317 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.244 317 G C 0.052 174.945 174.900 -0.012 0.000 0.982 317 G CA 0.153 45.264 45.100 0.018 0.000 0.641 317 G HN 0.225 nan 8.290 nan 0.000 0.527 318 V N 2.170 122.081 119.914 -0.006 0.000 2.508 318 V HA 0.352 4.470 4.120 -0.004 0.000 0.281 318 V C -1.464 174.562 176.094 -0.112 0.000 1.041 318 V CA -1.216 61.045 62.300 -0.066 0.000 1.016 318 V CB 1.166 32.938 31.823 -0.086 0.000 0.984 318 V HN 0.117 nan 8.190 nan 0.000 0.478 319 P HA 0.125 nan 4.420 nan 0.000 0.260 319 P C -0.377 176.905 177.300 -0.030 0.000 1.185 319 P CA 0.580 63.547 63.100 -0.221 0.000 0.763 319 P CB 0.201 31.622 31.700 -0.465 0.000 0.776 320 T N 4.515 119.102 114.554 0.055 0.000 2.921 320 T HA 0.718 5.065 4.350 -0.004 0.000 0.297 320 T C -0.702 174.086 174.700 0.147 0.000 1.013 320 T CA -0.314 61.724 62.100 -0.102 0.000 0.990 320 T CB 0.543 69.234 68.868 -0.295 0.000 1.023 320 T HN 0.238 nan 8.240 nan 0.000 0.447 321 F N -0.211 119.756 119.950 0.029 0.000 2.668 321 F HA 0.647 5.172 4.527 -0.004 0.000 0.309 321 F C -1.104 174.920 175.800 0.373 0.000 1.117 321 F CA -1.293 56.904 58.000 0.330 0.000 0.951 321 F CB 1.161 40.425 39.000 0.441 0.000 1.323 321 F HN 0.392 nan 8.300 nan 0.000 0.451 322 D N 1.012 121.839 120.400 0.712 0.000 2.225 322 D HA 0.106 4.744 4.640 -0.004 0.000 0.248 322 D C -1.283 175.416 176.300 0.665 0.000 1.096 322 D CA -0.105 54.220 54.000 0.542 0.000 0.863 322 D CB 1.234 42.270 40.800 0.393 0.000 1.156 322 D HN 0.856 nan 8.370 nan 0.000 0.450 323 Y N 2.443 122.906 120.300 0.272 0.000 2.774 323 Y HA 0.296 4.844 4.550 -0.004 0.000 0.305 323 Y C 1.113 177.051 175.900 0.063 0.000 1.067 323 Y CA 0.102 58.247 58.100 0.076 0.000 1.304 323 Y CB 0.017 38.438 38.460 -0.065 0.000 1.209 323 Y HN 0.759 nan 8.280 nan 0.000 0.543 324 G N 1.584 110.514 108.800 0.217 0.000 2.137 324 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.237 324 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.237 324 G C 0.257 175.223 174.900 0.109 0.000 1.002 324 G CA 0.467 45.681 45.100 0.190 0.000 0.702 324 G HN 0.607 nan 8.290 nan 0.000 0.515 325 N N 0.078 118.853 118.700 0.125 0.000 2.204 325 N HA 0.168 4.905 4.740 -0.004 0.000 0.219 325 N C 0.784 176.371 175.510 0.129 0.000 1.151 325 N CA -0.076 53.065 53.050 0.153 0.000 0.867 325 N CB -0.113 38.488 38.487 0.189 0.000 1.043 325 N HN 0.288 nan 8.380 nan 0.000 0.516 326 N N -0.103 118.634 118.700 0.062 0.000 2.800 326 N HA -0.195 4.543 4.740 -0.004 0.000 0.250 326 N C 0.347 175.792 175.510 -0.110 0.000 1.078 326 N CA 0.671 53.690 53.050 -0.051 0.000 0.804 326 N CB -1.709 36.699 38.487 -0.133 0.000 1.135 326 N HN 0.578 nan 8.380 nan 0.000 0.565 327 I N -0.157 120.361 120.570 -0.085 0.000 2.394 327 I HA -0.182 3.985 4.170 -0.004 0.000 0.251 327 I C 2.123 178.096 176.117 -0.240 0.000 1.136 327 I CA 1.064 62.268 61.300 -0.161 0.000 1.425 327 I CB 0.032 37.941 38.000 -0.151 0.000 1.079 327 I HN 0.227 nan 8.210 nan 0.000 0.425 328 R N -0.042 120.246 120.500 -0.353 0.000 2.092 328 R HA -0.234 4.104 4.340 -0.004 0.000 0.231 328 R C 2.250 178.252 176.300 -0.497 0.000 1.119 328 R CA 1.548 57.252 56.100 -0.659 0.000 0.970 328 R CB -0.344 29.120 30.300 -1.392 0.000 0.864 328 R HN 0.335 nan 8.270 nan 0.000 0.440 329 Q N 0.424 120.069 119.800 -0.258 0.000 2.084 329 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 329 Q C 1.932 177.904 176.000 -0.047 0.000 0.978 329 Q CA 1.664 57.478 55.803 0.018 0.000 0.844 329 Q CB 0.033 28.689 28.738 -0.136 0.000 0.898 329 Q HN 0.152 nan 8.270 nan 0.000 0.426 330 M N -0.462 119.061 119.600 -0.130 0.000 2.117 330 M HA -0.061 4.417 4.480 -0.004 0.000 0.262 330 M C 2.175 178.418 176.300 -0.096 0.000 1.065 330 M CA 1.668 56.904 55.300 -0.108 0.000 1.114 330 M CB -1.486 31.017 32.600 -0.162 0.000 1.361 330 M HN 0.375 nan 8.290 nan 0.000 0.408 331 A N 0.204 122.946 122.820 -0.130 0.000 1.902 331 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 331 A C 2.334 179.889 177.584 -0.048 0.000 1.181 331 A CA 1.985 53.962 52.037 -0.100 0.000 0.623 331 A CB -0.676 18.249 19.000 -0.124 0.000 0.818 331 A HN 0.510 nan 8.150 nan 0.000 0.443 332 K N -0.083 120.301 120.400 -0.026 0.000 2.063 332 K HA -0.191 4.126 4.320 -0.004 0.000 0.208 332 K C 1.777 178.406 176.600 0.049 0.000 1.048 332 K CA 1.751 58.069 56.287 0.051 0.000 0.928 332 K CB -0.184 32.424 32.500 0.181 0.000 0.713 332 K HN 0.620 nan 8.250 nan 0.000 0.442 333 E N -0.045 120.181 120.200 0.043 0.000 2.268 333 E HA -0.127 4.220 4.350 -0.004 0.000 0.195 333 E C 1.022 177.636 176.600 0.023 0.000 0.995 333 E CA 0.546 56.972 56.400 0.044 0.000 0.836 333 E CB 0.214 29.946 29.700 0.053 0.000 0.763 333 E HN 0.183 nan 8.360 nan 0.000 0.491 334 E N -0.569 119.633 120.200 0.004 0.000 2.403 334 E HA 0.083 4.430 4.350 -0.004 0.000 0.188 334 E C 0.636 177.239 176.600 0.005 0.000 1.056 334 E CA 0.122 56.521 56.400 -0.002 0.000 0.892 334 E CB 0.450 30.136 29.700 -0.023 0.000 1.049 334 E HN 0.332 nan 8.360 nan 0.000 0.465 335 G N -0.426 108.382 108.800 0.013 0.000 2.179 335 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.220 335 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.220 335 G C 0.245 175.155 174.900 0.017 0.000 0.990 335 G CA 0.161 45.271 45.100 0.017 0.000 0.646 335 G HN 0.143 nan 8.290 nan 0.000 0.517 336 V N 1.784 121.705 119.914 0.012 0.000 2.276 336 V HA 0.539 4.657 4.120 -0.004 0.000 0.249 336 V C 1.682 177.791 176.094 0.025 0.000 1.160 336 V CA 0.691 62.998 62.300 0.012 0.000 1.042 336 V CB 0.254 32.074 31.823 -0.005 0.000 1.224 336 V HN 0.768 nan 8.190 nan 0.000 0.496 337 A N 3.633 126.474 122.820 0.035 0.000 2.067 337 A HA -0.098 4.219 4.320 -0.004 0.000 0.219 337 A C 1.579 179.202 177.584 0.065 0.000 1.158 337 A CA 1.351 53.418 52.037 0.050 0.000 0.661 337 A CB -0.135 18.889 19.000 0.039 0.000 0.801 337 A HN 0.833 nan 8.150 nan 0.000 0.452 338 D N -0.806 119.623 120.400 0.050 0.000 2.491 338 D HA 0.407 5.044 4.640 -0.004 0.000 0.228 338 D C 1.136 177.444 176.300 0.014 0.000 1.183 338 D CA 0.506 54.538 54.000 0.054 0.000 0.827 338 D CB -0.199 40.631 40.800 0.050 0.000 0.989 338 D HN 0.221 nan 8.370 nan 0.000 0.494 339 A N 0.161 122.965 122.820 -0.027 0.000 1.978 339 A HA -0.127 4.190 4.320 -0.004 0.000 0.220 339 A C 1.317 178.579 177.584 -0.537 0.000 1.170 339 A CA 0.708 52.593 52.037 -0.253 0.000 0.636 339 A CB -0.930 17.894 19.000 -0.293 0.000 0.810 339 A HN 0.274 nan 8.150 nan 0.000 0.448 340 F N 0.196 120.005 119.950 -0.236 0.000 2.693 340 F HA 0.091 4.616 4.527 -0.004 0.000 0.303 340 F C 0.956 176.645 175.800 -0.185 0.000 1.143 340 F CA 0.026 57.869 58.000 -0.261 0.000 1.389 340 F CB 0.157 39.074 39.000 -0.139 0.000 1.060 340 F HN 0.140 nan 8.300 nan 0.000 0.535 341 D N 0.109 120.484 120.400 -0.042 0.000 2.348 341 D HA -0.060 4.578 4.640 -0.004 0.000 0.216 341 D C 0.273 176.655 176.300 0.137 0.000 0.970 341 D CA 0.708 54.747 54.000 0.064 0.000 0.889 341 D CB -0.121 40.739 40.800 0.100 0.000 0.912 341 D HN 0.255 nan 8.370 nan 0.000 0.524 342 F N -0.591 119.399 119.950 0.067 0.000 2.492 342 F HA 0.685 5.210 4.527 -0.004 0.000 0.327 342 F C -2.709 173.159 175.800 0.113 0.000 1.079 342 F CA -2.841 55.210 58.000 0.086 0.000 0.967 342 F CB 1.052 40.100 39.000 0.080 0.000 1.169 342 F HN -0.322 nan 8.300 nan 0.000 0.472 343 P HA 0.335 nan 4.420 nan 0.000 0.280 343 P C -0.358 177.134 177.300 0.319 0.000 1.272 343 P CA -0.287 62.945 63.100 0.220 0.000 0.819 343 P CB 1.358 33.130 31.700 0.119 0.000 1.122 344 G N -0.092 108.852 108.800 0.240 0.000 2.527 344 G HA2 0.220 4.178 3.960 -0.004 0.000 0.248 344 G HA3 0.220 4.178 3.960 -0.004 0.000 0.248 344 G C 0.688 175.750 174.900 0.270 0.000 1.231 344 G CA -0.685 44.606 45.100 0.318 0.000 0.838 344 G HN 0.550 nan 8.290 nan 0.000 0.570 345 F N 0.691 120.815 119.950 0.290 0.000 2.269 345 F HA -0.060 4.465 4.527 -0.004 0.000 0.301 345 F C 1.880 177.704 175.800 0.041 0.000 1.082 345 F CA 0.854 58.970 58.000 0.195 0.000 1.360 345 F CB -0.464 38.785 39.000 0.416 0.000 1.041 345 F HN 0.144 nan 8.300 nan 0.000 0.512 346 V N 2.170 121.680 119.914 -0.674 0.000 2.273 346 V HA -0.100 4.017 4.120 -0.004 0.000 0.242 346 V C -0.059 175.850 176.094 -0.309 0.000 1.035 346 V CA 1.708 63.655 62.300 -0.589 0.000 1.013 346 V CB -1.875 29.598 31.823 -0.584 0.000 0.652 346 V HN 0.207 nan 8.190 nan 0.000 0.452 347 P HA -0.140 nan 4.420 nan 0.000 0.218 347 P C 1.489 178.664 177.300 -0.209 0.000 1.149 347 P CA 2.142 65.159 63.100 -0.138 0.000 0.817 347 P CB 0.029 31.696 31.700 -0.054 0.000 0.785 348 A N -1.514 121.107 122.820 -0.331 0.000 1.897 348 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 348 A C 1.664 178.836 177.584 -0.687 0.000 1.181 348 A CA 1.299 52.954 52.037 -0.637 0.000 0.620 348 A CB -0.987 17.349 19.000 -1.106 0.000 0.821 348 A HN 0.143 nan 8.150 nan 0.000 0.443 349 Y N -2.565 117.648 120.300 -0.145 0.000 2.784 349 Y HA 0.329 4.877 4.550 -0.004 0.000 0.267 349 Y C 1.841 177.610 175.900 -0.218 0.000 1.117 349 Y CA -0.513 57.478 58.100 -0.181 0.000 1.231 349 Y CB 0.309 38.644 38.460 -0.209 0.000 1.441 349 Y HN 0.060 nan 8.280 nan 0.000 0.469 350 I N 0.276 120.763 120.570 -0.139 0.000 3.462 350 I HA 0.045 4.213 4.170 -0.004 0.000 0.290 350 I C 2.218 178.045 176.117 -0.482 0.000 1.236 350 I CA 0.657 61.780 61.300 -0.295 0.000 1.418 350 I CB -0.653 37.142 38.000 -0.342 0.000 1.102 350 I HN 0.176 nan 8.210 nan 0.000 0.441 351 R N 1.874 122.119 120.500 -0.425 0.000 2.117 351 R HA -0.165 4.173 4.340 -0.004 0.000 0.243 351 R C -0.640 175.437 176.300 -0.372 0.000 1.143 351 R CA 1.862 57.715 56.100 -0.411 0.000 0.968 351 R CB -0.932 29.184 30.300 -0.306 0.000 0.863 351 R HN 0.188 nan 8.270 nan 0.000 0.444 352 P HA -0.131 nan 4.420 nan 0.000 0.220 352 P C 0.845 178.042 177.300 -0.173 0.000 1.148 352 P CA 1.130 64.105 63.100 -0.210 0.000 0.803 352 P CB 0.018 31.633 31.700 -0.141 0.000 0.782 353 L N -2.509 118.616 121.223 -0.164 0.000 2.056 353 L HA -0.141 4.196 4.340 -0.004 0.000 0.207 353 L C 2.237 179.109 176.870 0.004 0.000 1.078 353 L CA 1.274 56.087 54.840 -0.046 0.000 0.749 353 L CB -0.978 41.118 42.059 0.062 0.000 0.901 353 L HN -0.066 nan 8.230 nan 0.000 0.433 354 F N -0.232 119.582 119.950 -0.226 0.000 2.216 354 F HA -0.202 4.323 4.527 -0.004 0.000 0.300 354 F C 2.630 178.079 175.800 -0.586 0.000 1.085 354 F CA 0.304 58.060 58.000 -0.406 0.000 1.326 354 F CB -1.597 37.090 39.000 -0.521 0.000 1.027 354 F HN 0.161 nan 8.300 nan 0.000 0.497 355 C N -0.280 118.786 119.300 -0.390 0.000 2.422 355 C HA -0.121 4.336 4.460 -0.004 0.000 0.286 355 C C 2.305 177.208 174.990 -0.144 0.000 1.412 355 C CA 0.637 59.458 59.018 -0.328 0.000 1.786 355 C CB -1.260 26.340 27.740 -0.233 0.000 1.835 355 C HN 0.320 nan 8.230 nan 0.000 0.533 356 R N -0.156 120.282 120.500 -0.103 0.000 2.507 356 R HA 0.232 4.570 4.340 -0.004 0.000 0.298 356 R C 1.519 177.781 176.300 -0.063 0.000 0.999 356 R CA 0.609 56.672 56.100 -0.062 0.000 1.082 356 R CB 0.077 30.353 30.300 -0.039 0.000 1.246 356 R HN 0.491 nan 8.270 nan 0.000 0.553 357 G N 1.005 109.756 108.800 -0.082 0.000 2.168 357 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.263 357 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.263 357 G C 0.271 175.117 174.900 -0.090 0.000 0.977 357 G CA 0.209 45.251 45.100 -0.097 0.000 0.659 357 G HN 0.163 nan 8.290 nan 0.000 0.533 358 V N 0.365 120.268 119.914 -0.018 0.000 2.614 358 V HA 0.715 4.833 4.120 -0.004 0.000 0.291 358 V C 1.040 177.091 176.094 -0.071 0.000 1.049 358 V CA 0.913 63.217 62.300 0.007 0.000 1.038 358 V CB 1.106 33.014 31.823 0.141 0.000 0.980 358 V HN 1.314 nan 8.190 nan 0.000 0.481 359 G N 4.917 113.443 108.800 -0.456 0.000 2.428 359 G HA2 0.427 4.385 3.960 -0.004 0.000 0.304 359 G HA3 0.427 4.385 3.960 -0.004 0.000 0.304 359 G C -3.094 170.921 174.900 -1.475 0.000 1.303 359 G CA -0.526 43.880 45.100 -1.156 0.000 0.825 359 G HN 0.413 nan 8.290 nan 0.000 0.484 360 P HA 0.223 nan 4.420 nan 0.000 0.225 360 P C -0.309 176.906 177.300 -0.142 0.000 1.768 360 P CA -0.323 62.410 63.100 -0.611 0.000 0.943 360 P CB -0.562 31.063 31.700 -0.125 0.000 1.936 361 F N 3.395 123.195 119.950 -0.250 0.000 2.607 361 F HA 0.049 4.574 4.527 -0.004 0.000 0.374 361 F C 1.067 176.929 175.800 0.102 0.000 1.104 361 F CA 0.370 58.364 58.000 -0.009 0.000 1.296 361 F CB 0.525 39.560 39.000 0.057 0.000 1.085 361 F HN 0.219 nan 8.300 nan 0.000 0.584 362 R N 4.523 124.837 120.500 -0.310 0.000 2.734 362 R HA 0.685 5.023 4.340 -0.004 0.000 0.271 362 R C -2.245 173.983 176.300 -0.120 0.000 1.021 362 R CA -1.076 54.869 56.100 -0.259 0.000 0.893 362 R CB 1.446 31.644 30.300 -0.171 0.000 1.244 362 R HN 0.746 nan 8.270 nan 0.000 0.464 363 W N -0.483 120.712 121.300 -0.175 0.000 3.137 363 W HA 0.839 5.497 4.660 -0.004 0.000 0.324 363 W C -1.998 174.458 176.519 -0.106 0.000 1.253 363 W CA -0.961 56.296 57.345 -0.147 0.000 1.183 363 W CB 1.327 30.721 29.460 -0.110 0.000 1.424 363 W HN 0.862 nan 8.180 nan 0.000 0.566 364 A N 1.277 124.165 122.820 0.113 0.000 2.449 364 A HA 0.885 5.203 4.320 -0.004 0.000 0.302 364 A C -1.108 176.486 177.584 0.018 0.000 1.048 364 A CA -0.708 51.328 52.037 -0.001 0.000 0.708 364 A CB 1.296 20.299 19.000 0.005 0.000 1.274 364 A HN 1.595 nan 8.150 nan 0.000 0.410 365 A N 1.952 124.727 122.820 -0.075 0.000 2.316 365 A HA 0.527 4.845 4.320 -0.004 0.000 0.311 365 A C 0.778 178.326 177.584 -0.061 0.000 1.339 365 A CA -0.452 51.529 52.037 -0.093 0.000 0.960 365 A CB -0.491 18.405 19.000 -0.173 0.000 1.152 365 A HN 0.916 nan 8.150 nan 0.000 0.547 366 L N 2.560 123.771 121.223 -0.019 0.000 2.265 366 L HA -0.192 4.146 4.340 -0.004 0.000 0.215 366 L C 2.773 179.679 176.870 0.061 0.000 1.117 366 L CA 1.595 56.472 54.840 0.062 0.000 0.782 366 L CB -0.399 41.742 42.059 0.137 0.000 0.914 366 L HN 0.905 nan 8.230 nan 0.000 0.441 367 S N -0.286 115.407 115.700 -0.012 0.000 2.400 367 S HA -0.110 4.357 4.470 -0.004 0.000 0.232 367 S C 1.765 176.362 174.600 -0.006 0.000 1.025 367 S CA 0.999 59.202 58.200 0.005 0.000 0.993 367 S CB -0.303 62.869 63.200 -0.046 0.000 0.808 367 S HN 0.580 nan 8.310 nan 0.000 0.478 368 G N 0.355 109.124 108.800 -0.052 0.000 2.175 368 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.244 368 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.244 368 G C -0.245 174.584 174.900 -0.118 0.000 0.982 368 G CA 0.138 45.196 45.100 -0.071 0.000 0.641 368 G HN 0.540 nan 8.290 nan 0.000 0.527 369 E N 0.494 120.612 120.200 -0.137 0.000 2.167 369 E HA 0.589 4.936 4.350 -0.004 0.000 0.284 369 E C 1.395 177.837 176.600 -0.265 0.000 1.016 369 E CA 0.247 56.560 56.400 -0.145 0.000 0.817 369 E CB 1.272 30.910 29.700 -0.103 0.000 1.080 369 E HN 0.432 nan 8.360 nan 0.000 0.397 370 A N 4.295 126.954 122.820 -0.268 0.000 1.948 370 A HA -0.220 4.098 4.320 -0.004 0.000 0.220 370 A C 1.713 178.872 177.584 -0.708 0.000 1.177 370 A CA 1.268 53.033 52.037 -0.454 0.000 0.636 370 A CB -0.130 18.786 19.000 -0.140 0.000 0.815 370 A HN 0.469 nan 8.150 nan 0.000 0.449 371 E N 0.120 120.115 120.200 -0.341 0.000 2.268 371 E HA -0.156 4.192 4.350 -0.004 0.000 0.195 371 E C 1.281 177.801 176.600 -0.134 0.000 0.995 371 E CA 1.042 57.352 56.400 -0.150 0.000 0.836 371 E CB -0.326 29.383 29.700 0.015 0.000 0.763 371 E HN 0.565 nan 8.360 nan 0.000 0.491 372 D N 0.467 120.757 120.400 -0.183 0.000 2.117 372 D HA -0.117 4.521 4.640 -0.004 0.000 0.197 372 D C 1.890 178.108 176.300 -0.136 0.000 0.987 372 D CA 0.538 54.450 54.000 -0.147 0.000 0.829 372 D CB -0.017 40.687 40.800 -0.160 0.000 0.961 372 D HN 0.140 nan 8.370 nan 0.000 0.460 373 I N 0.412 120.857 120.570 -0.208 0.000 2.252 373 I HA -0.233 3.935 4.170 -0.004 0.000 0.245 373 I C 2.078 178.281 176.117 0.144 0.000 1.102 373 I CA 0.950 62.221 61.300 -0.048 0.000 1.385 373 I CB -1.092 36.816 38.000 -0.152 0.000 1.064 373 I HN 0.057 nan 8.210 nan 0.000 0.414 374 Y N 1.630 121.996 120.300 0.110 0.000 2.224 374 Y HA -0.167 4.381 4.550 -0.004 0.000 0.289 374 Y C 2.530 178.462 175.900 0.054 0.000 1.146 374 Y CA 0.673 58.826 58.100 0.089 0.000 1.182 374 Y CB -1.125 37.378 38.460 0.072 0.000 0.983 374 Y HN 0.207 nan 8.280 nan 0.000 0.524 375 K N -0.371 120.125 120.400 0.161 0.000 2.097 375 K HA -0.132 4.185 4.320 -0.004 0.000 0.205 375 K C 2.144 178.772 176.600 0.046 0.000 1.050 375 K CA 1.913 58.247 56.287 0.078 0.000 0.938 375 K CB -0.422 32.091 32.500 0.021 0.000 0.718 375 K HN 0.465 nan 8.250 nan 0.000 0.442 376 T N -0.245 114.301 114.554 -0.014 0.000 2.821 376 T HA -0.139 4.209 4.350 -0.004 0.000 0.267 376 T C 1.441 176.241 174.700 0.166 0.000 1.046 376 T CA 1.320 63.347 62.100 -0.121 0.000 1.139 376 T CB -0.266 68.271 68.868 -0.551 0.000 0.871 376 T HN 0.013 nan 8.240 nan 0.000 0.454 377 D N 2.133 122.691 120.400 0.263 0.000 2.123 377 D HA -0.004 4.633 4.640 -0.004 0.000 0.196 377 D C 2.473 178.866 176.300 0.156 0.000 0.992 377 D CA 1.551 55.714 54.000 0.271 0.000 0.833 377 D CB -0.656 40.278 40.800 0.223 0.000 0.954 377 D HN 0.586 nan 8.370 nan 0.000 0.455 378 A N 0.706 123.597 122.820 0.119 0.000 1.930 378 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 378 A C 2.080 179.712 177.584 0.080 0.000 1.175 378 A CA 1.836 53.916 52.037 0.072 0.000 0.627 378 A CB -0.348 18.691 19.000 0.065 0.000 0.815 378 A HN 0.094 nan 8.150 nan 0.000 0.443 379 K N 0.066 120.534 120.400 0.114 0.000 2.057 379 K HA -0.060 4.257 4.320 -0.004 0.000 0.207 379 K C 1.639 178.323 176.600 0.141 0.000 1.049 379 K CA 1.844 58.209 56.287 0.131 0.000 0.931 379 K CB -0.736 31.873 32.500 0.183 0.000 0.714 379 K HN 0.183 nan 8.250 nan 0.000 0.440 380 V N 1.365 121.395 119.914 0.194 0.000 2.343 380 V HA -0.258 3.860 4.120 -0.004 0.000 0.247 380 V C 2.161 178.308 176.094 0.089 0.000 1.051 380 V CA 2.100 64.507 62.300 0.178 0.000 1.036 380 V CB -0.436 31.573 31.823 0.310 0.000 0.654 380 V HN 0.356 nan 8.190 nan 0.000 0.451 381 K N -0.198 120.200 120.400 -0.004 0.000 2.097 381 K HA -0.230 4.087 4.320 -0.004 0.000 0.206 381 K C 2.232 178.880 176.600 0.080 0.000 1.049 381 K CA 1.613 57.808 56.287 -0.154 0.000 0.933 381 K CB -0.179 32.132 32.500 -0.314 0.000 0.717 381 K HN 0.589 nan 8.250 nan 0.000 0.442 382 E N 1.178 121.424 120.200 0.077 0.000 2.106 382 E HA -0.161 4.187 4.350 -0.004 0.000 0.192 382 E C 1.799 178.450 176.600 0.084 0.000 0.984 382 E CA 0.789 57.241 56.400 0.087 0.000 0.806 382 E CB 0.112 29.852 29.700 0.066 0.000 0.750 382 E HN 0.265 nan 8.360 nan 0.000 0.458 383 L N 0.443 121.711 121.223 0.074 0.000 2.418 383 L HA 0.120 4.458 4.340 -0.004 0.000 0.218 383 L C 0.990 177.902 176.870 0.071 0.000 1.125 383 L CA 0.340 55.210 54.840 0.050 0.000 0.835 383 L CB 0.311 42.376 42.059 0.009 0.000 0.953 383 L HN 0.127 nan 8.230 nan 0.000 0.454 384 I N 0.737 121.384 120.570 0.127 0.000 2.905 384 I HA 0.149 4.317 4.170 -0.004 0.000 0.297 384 I C -1.658 174.625 176.117 0.277 0.000 1.358 384 I CA -0.964 60.436 61.300 0.167 0.000 0.975 384 I CB 1.053 39.160 38.000 0.177 0.000 1.857 384 I HN -0.136 nan 8.210 nan 0.000 0.612 385 P HA -0.032 nan 4.420 nan 0.000 0.229 385 P C 0.327 177.628 177.300 0.002 0.000 1.160 385 P CA 1.183 64.389 63.100 0.177 0.000 0.777 385 P CB 0.413 32.172 31.700 0.097 0.000 0.814 386 D N -0.441 119.964 120.400 0.010 0.000 2.593 386 D HA 0.078 4.716 4.640 -0.004 0.000 0.241 386 D C -0.275 176.008 176.300 -0.029 0.000 1.257 386 D CA 0.173 54.147 54.000 -0.043 0.000 0.828 386 D CB 0.061 40.857 40.800 -0.007 0.000 1.049 386 D HN 0.060 nan 8.370 nan 0.000 0.490 387 D N 0.551 120.945 120.400 -0.009 0.000 2.462 387 D HA 0.320 4.958 4.640 -0.004 0.000 0.249 387 D C 0.997 177.342 176.300 0.075 0.000 1.117 387 D CA -0.582 53.467 54.000 0.082 0.000 0.900 387 D CB 1.168 42.073 40.800 0.175 0.000 1.039 387 D HN -0.038 nan 8.370 nan 0.000 0.516 388 A N 3.185 126.015 122.820 0.017 0.000 1.969 388 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 388 A C 1.850 179.543 177.584 0.181 0.000 1.169 388 A CA 1.410 53.465 52.037 0.030 0.000 0.635 388 A CB -0.601 18.408 19.000 0.016 0.000 0.810 388 A HN 0.742 nan 8.150 nan 0.000 0.445 389 H N -0.402 118.744 119.070 0.127 0.000 2.353 389 H HA -0.037 4.516 4.556 -0.004 0.000 0.300 389 H C 1.782 177.265 175.328 0.259 0.000 1.090 389 H CA 1.813 57.967 56.048 0.176 0.000 1.327 389 H CB -0.160 29.686 29.762 0.140 0.000 1.383 389 H HN 0.383 nan 8.280 nan 0.000 0.508 390 L N -0.721 120.707 121.223 0.341 0.000 2.056 390 L HA -0.150 4.188 4.340 -0.004 0.000 0.207 390 L C 2.080 179.156 176.870 0.343 0.000 1.078 390 L CA 1.464 56.516 54.840 0.354 0.000 0.749 390 L CB -0.353 41.926 42.059 0.366 0.000 0.901 390 L HN 0.326 nan 8.230 nan 0.000 0.433 391 H N -0.486 118.674 119.070 0.150 0.000 2.352 391 H HA -0.201 4.353 4.556 -0.004 0.000 0.299 391 H C 2.287 177.642 175.328 0.045 0.000 1.097 391 H CA 1.932 58.041 56.048 0.100 0.000 1.311 391 H CB -0.159 29.649 29.762 0.076 0.000 1.377 391 H HN 0.237 nan 8.280 nan 0.000 0.504 392 R N 0.285 120.883 120.500 0.162 0.000 2.081 392 R HA -0.148 4.189 4.340 -0.004 0.000 0.235 392 R C 2.365 178.633 176.300 -0.055 0.000 1.131 392 R CA 1.491 57.609 56.100 0.030 0.000 0.960 392 R CB -0.772 29.543 30.300 0.025 0.000 0.856 392 R HN 0.584 nan 8.270 nan 0.000 0.436 393 W N 0.834 122.033 121.300 -0.168 0.000 2.335 393 W HA -0.244 4.413 4.660 -0.004 0.000 0.311 393 W C 1.221 177.660 176.519 -0.133 0.000 1.213 393 W CA 1.494 58.706 57.345 -0.221 0.000 1.274 393 W CB -0.316 29.047 29.460 -0.162 0.000 1.148 393 W HN 0.191 nan 8.180 nan 0.000 0.498 394 L N 0.615 121.760 121.223 -0.130 0.000 2.141 394 L HA -0.219 4.118 4.340 -0.004 0.000 0.209 394 L C 2.232 178.930 176.870 -0.287 0.000 1.094 394 L CA 1.390 56.103 54.840 -0.211 0.000 0.763 394 L CB -0.918 41.144 42.059 0.005 0.000 0.908 394 L HN -0.141 nan 8.230 nan 0.000 0.437 395 D N -0.030 120.234 120.400 -0.227 0.000 2.117 395 D HA -0.175 4.463 4.640 -0.004 0.000 0.198 395 D C 2.330 178.430 176.300 -0.335 0.000 0.982 395 D CA 1.341 55.205 54.000 -0.226 0.000 0.828 395 D CB -0.088 40.627 40.800 -0.141 0.000 0.967 395 D HN 0.288 nan 8.370 nan 0.000 0.464 396 M N 0.423 119.753 119.600 -0.449 0.000 2.213 396 M HA -0.100 4.377 4.480 -0.004 0.000 0.263 396 M C 2.250 178.150 176.300 -0.666 0.000 1.062 396 M CA 1.118 56.093 55.300 -0.542 0.000 1.105 396 M CB -0.112 32.111 32.600 -0.628 0.000 1.385 396 M HN -0.026 nan 8.290 nan 0.000 0.417 397 A N 0.421 122.719 122.820 -0.869 0.000 1.873 397 A HA -0.193 4.124 4.320 -0.004 0.000 0.215 397 A C 2.101 179.412 177.584 -0.455 0.000 1.186 397 A CA 1.898 53.499 52.037 -0.728 0.000 0.616 397 A CB -0.577 17.981 19.000 -0.736 0.000 0.823 397 A HN 0.385 nan 8.150 nan 0.000 0.442 398 R N 0.358 120.633 120.500 -0.375 0.000 2.120 398 R HA -0.092 4.245 4.340 -0.004 0.000 0.234 398 R C 1.689 177.789 176.300 -0.333 0.000 1.123 398 R CA 2.112 58.021 56.100 -0.318 0.000 0.975 398 R CB -0.437 29.686 30.300 -0.293 0.000 0.866 398 R HN 0.671 nan 8.270 nan 0.000 0.446 399 E N -1.086 118.921 120.200 -0.322 0.000 2.318 399 E HA 0.058 4.406 4.350 -0.004 0.000 0.193 399 E C 1.181 177.613 176.600 -0.280 0.000 0.998 399 E CA 0.391 56.627 56.400 -0.274 0.000 0.859 399 E CB 0.389 29.944 29.700 -0.242 0.000 0.812 399 E HN 0.084 nan 8.360 nan 0.000 0.492 400 R N -0.307 119.990 120.500 -0.337 0.000 2.544 400 R HA 0.306 4.643 4.340 -0.004 0.000 0.303 400 R C -0.039 176.022 176.300 -0.398 0.000 0.939 400 R CA 0.047 55.945 56.100 -0.337 0.000 1.102 400 R CB 1.030 31.130 30.300 -0.333 0.000 1.440 400 R HN 0.062 nan 8.270 nan 0.000 0.532 401 I N 1.651 121.976 120.570 -0.408 0.000 2.330 401 I HA 0.221 4.389 4.170 -0.004 0.000 0.289 401 I C -0.138 175.754 176.117 -0.375 0.000 1.001 401 I CA -0.270 60.794 61.300 -0.393 0.000 1.193 401 I CB 1.870 39.693 38.000 -0.296 0.000 1.345 401 I HN -0.225 nan 8.210 nan 0.000 0.461 402 S N 5.594 121.125 115.700 -0.283 0.000 2.554 402 S HA 0.501 4.968 4.470 -0.004 0.000 0.278 402 S C -0.176 174.370 174.600 -0.089 0.000 1.242 402 S CA -0.566 57.490 58.200 -0.239 0.000 1.051 402 S CB 0.618 63.754 63.200 -0.107 0.000 0.986 402 S HN 0.196 nan 8.310 nan 0.000 0.502 403 F N 1.988 121.955 119.950 0.028 0.000 2.553 403 F HA 0.192 4.717 4.527 -0.004 0.000 0.356 403 F C 1.167 176.998 175.800 0.052 0.000 1.142 403 F CA -0.130 57.884 58.000 0.023 0.000 1.322 403 F CB 0.191 39.188 39.000 -0.006 0.000 1.126 403 F HN 0.429 nan 8.300 nan 0.000 0.599 404 Q N 1.027 120.984 119.800 0.261 0.000 2.325 404 Q HA 0.513 4.851 4.340 -0.004 0.000 0.270 404 Q C 0.538 176.618 176.000 0.132 0.000 1.020 404 Q CA -0.235 55.676 55.803 0.181 0.000 0.785 404 Q CB 2.056 30.879 28.738 0.142 0.000 1.259 404 Q HN 0.945 nan 8.270 nan 0.000 0.452 405 G N 1.945 110.819 108.800 0.123 0.000 2.566 405 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.280 405 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.280 405 G C -0.255 174.662 174.900 0.028 0.000 1.225 405 G CA -0.609 44.541 45.100 0.084 0.000 0.966 405 G HN 0.555 nan 8.290 nan 0.000 0.560 406 L N 2.376 123.600 121.223 0.003 0.000 2.540 406 L HA 0.226 4.563 4.340 -0.004 0.000 0.276 406 L C -1.660 175.087 176.870 -0.205 0.000 1.212 406 L CA -1.108 53.688 54.840 -0.073 0.000 0.893 406 L CB 0.360 42.399 42.059 -0.033 0.000 1.138 406 L HN 0.274 nan 8.230 nan 0.000 0.491 407 P HA 0.068 nan 4.420 nan 0.000 0.262 407 P C -0.811 176.116 177.300 -0.622 0.000 1.182 407 P CA 0.341 62.820 63.100 -1.035 0.000 0.761 407 P CB 0.802 31.712 31.700 -1.317 0.000 0.795 408 A N 3.069 125.596 122.820 -0.488 0.000 2.594 408 A HA 0.861 5.179 4.320 -0.004 0.000 0.291 408 A C -1.102 176.355 177.584 -0.212 0.000 1.105 408 A CA -0.582 51.287 52.037 -0.279 0.000 0.694 408 A CB 1.808 20.709 19.000 -0.166 0.000 1.291 408 A HN 0.404 nan 8.150 nan 0.000 0.410 409 R N 0.213 120.398 120.500 -0.524 0.000 2.574 409 R HA 0.645 4.982 4.340 -0.004 0.000 0.288 409 R C -1.807 174.131 176.300 -0.604 0.000 1.004 409 R CA -0.509 55.252 56.100 -0.565 0.000 0.895 409 R CB 1.109 30.851 30.300 -0.931 0.000 1.191 409 R HN 0.820 nan 8.270 nan 0.000 0.444 410 I N 3.767 124.242 120.570 -0.159 0.000 2.396 410 I HA 0.481 4.648 4.170 -0.004 0.000 0.292 410 I C -1.104 175.130 176.117 0.196 0.000 0.999 410 I CA -0.286 61.027 61.300 0.022 0.000 1.310 410 I CB 1.208 39.330 38.000 0.204 0.000 1.404 410 I HN 0.719 nan 8.210 nan 0.000 0.496 411 C N 8.368 127.814 119.300 0.244 0.000 2.982 411 C HA 0.349 4.807 4.460 -0.004 0.000 0.372 411 C C -1.360 173.943 174.990 0.522 0.000 1.061 411 C CA -0.715 58.559 59.018 0.427 0.000 1.309 411 C CB -0.632 27.454 27.740 0.576 0.000 1.766 411 C HN 0.755 nan 8.230 nan 0.000 0.504 412 W N 5.523 126.859 121.300 0.060 0.000 2.469 412 W HA 0.475 5.133 4.660 -0.004 0.000 0.321 412 W C 0.481 177.074 176.519 0.123 0.000 1.415 412 W CA 0.380 57.783 57.345 0.097 0.000 1.308 412 W CB 0.591 30.043 29.460 -0.013 0.000 1.368 412 W HN 0.698 nan 8.180 nan 0.000 0.546 413 V N 1.957 121.984 119.914 0.188 0.000 3.188 413 V HA 1.034 5.152 4.120 -0.004 0.000 0.305 413 V C -0.110 175.906 176.094 -0.130 0.000 1.232 413 V CA -0.905 61.420 62.300 0.042 0.000 1.043 413 V CB 1.375 33.189 31.823 -0.016 0.000 1.068 413 V HN 0.570 nan 8.190 nan 0.000 0.439 414 G N 0.369 109.097 108.800 -0.121 0.000 3.119 414 G HA2 0.612 4.570 3.960 -0.004 0.000 0.206 414 G HA3 0.612 4.570 3.960 -0.004 0.000 0.206 414 G C -0.856 173.941 174.900 -0.171 0.000 1.313 414 G CA -0.965 44.052 45.100 -0.138 0.000 1.010 414 G HN 1.155 nan 8.290 nan 0.000 0.578 415 L N 0.859 122.008 121.223 -0.124 0.000 2.513 415 L HA 0.448 4.785 4.340 -0.004 0.000 0.272 415 L C 1.307 178.117 176.870 -0.100 0.000 1.187 415 L CA 2.267 57.040 54.840 -0.113 0.000 0.895 415 L CB 0.380 42.392 42.059 -0.079 0.000 1.147 415 L HN 1.495 nan 8.230 nan 0.000 0.483 416 G N 3.514 112.247 108.800 -0.111 0.000 3.047 416 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.203 416 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.203 416 G C 0.775 175.603 174.900 -0.121 0.000 1.444 416 G CA 0.134 45.179 45.100 -0.093 0.000 1.020 416 G HN 0.586 nan 8.290 nan 0.000 0.563 417 L N 1.088 122.229 121.223 -0.137 0.000 2.217 417 L HA 0.144 4.481 4.340 -0.004 0.000 0.211 417 L C 3.090 179.800 176.870 -0.266 0.000 1.107 417 L CA 1.247 55.993 54.840 -0.156 0.000 0.783 417 L CB -0.343 41.652 42.059 -0.106 0.000 0.919 417 L HN 0.293 nan 8.230 nan 0.000 0.442 418 R N 0.033 120.295 120.500 -0.396 0.000 2.083 418 R HA -0.171 4.167 4.340 -0.004 0.000 0.237 418 R C 2.419 178.540 176.300 -0.297 0.000 1.137 418 R CA 1.527 57.244 56.100 -0.638 0.000 0.951 418 R CB -0.504 29.337 30.300 -0.765 0.000 0.851 418 R HN 0.341 nan 8.270 nan 0.000 0.434 419 A N 1.340 124.040 122.820 -0.201 0.000 1.930 419 A HA -0.195 4.123 4.320 -0.004 0.000 0.217 419 A C 2.066 179.557 177.584 -0.154 0.000 1.175 419 A CA 1.411 53.369 52.037 -0.132 0.000 0.627 419 A CB -0.349 18.593 19.000 -0.097 0.000 0.815 419 A HN 0.242 nan 8.150 nan 0.000 0.443 420 K N -0.786 119.515 120.400 -0.165 0.000 2.057 420 K HA -0.141 4.176 4.320 -0.004 0.000 0.207 420 K C 1.738 178.185 176.600 -0.254 0.000 1.049 420 K CA 1.418 57.608 56.287 -0.163 0.000 0.931 420 K CB -0.258 32.167 32.500 -0.126 0.000 0.714 420 K HN 0.293 nan 8.250 nan 0.000 0.440 421 L N 0.548 121.563 121.223 -0.346 0.000 2.027 421 L HA -0.056 4.281 4.340 -0.004 0.000 0.206 421 L C 2.504 178.808 176.870 -0.943 0.000 1.074 421 L CA 2.160 56.586 54.840 -0.690 0.000 0.745 421 L CB -1.222 40.468 42.059 -0.615 0.000 0.898 421 L HN 0.382 nan 8.230 nan 0.000 0.433 422 G N -0.988 107.522 108.800 -0.483 0.000 2.418 422 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.217 422 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.217 422 G C 1.695 176.462 174.900 -0.222 0.000 1.158 422 G CA 0.749 45.665 45.100 -0.307 0.000 0.771 422 G HN 0.330 nan 8.290 nan 0.000 0.545 423 L N 0.579 121.692 121.223 -0.184 0.000 2.093 423 L HA -0.017 4.320 4.340 -0.004 0.000 0.208 423 L C 3.388 180.194 176.870 -0.106 0.000 1.085 423 L CA 0.935 55.709 54.840 -0.110 0.000 0.755 423 L CB -0.343 41.663 42.059 -0.088 0.000 0.904 423 L HN 0.304 nan 8.230 nan 0.000 0.435 424 A N -0.076 122.640 122.820 -0.173 0.000 1.930 424 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 424 A C 2.004 179.606 177.584 0.030 0.000 1.175 424 A CA 1.339 53.320 52.037 -0.094 0.000 0.627 424 A CB -0.612 18.314 19.000 -0.122 0.000 0.815 424 A HN 0.289 nan 8.150 nan 0.000 0.443 425 F N 0.320 120.187 119.950 -0.138 0.000 2.146 425 F HA -0.114 4.411 4.527 -0.004 0.000 0.298 425 F C 2.135 177.863 175.800 -0.120 0.000 1.096 425 F CA 0.950 58.849 58.000 -0.168 0.000 1.275 425 F CB -1.461 37.380 39.000 -0.265 0.000 1.008 425 F HN 0.329 nan 8.300 nan 0.000 0.480 426 N N 0.475 119.218 118.700 0.072 0.000 2.120 426 N HA -0.234 4.503 4.740 -0.004 0.000 0.188 426 N C 1.787 177.301 175.510 0.006 0.000 1.024 426 N CA 1.382 54.443 53.050 0.019 0.000 0.852 426 N CB -0.150 38.337 38.487 0.000 0.000 1.003 426 N HN 0.238 nan 8.380 nan 0.000 0.424 427 E N -0.135 120.070 120.200 0.009 0.000 2.150 427 E HA -0.067 4.280 4.350 -0.004 0.000 0.193 427 E C 1.806 178.410 176.600 0.007 0.000 0.985 427 E CA 1.139 57.541 56.400 0.004 0.000 0.814 427 E CB -0.145 29.556 29.700 0.002 0.000 0.752 427 E HN 0.467 nan 8.360 nan 0.000 0.466 428 M N -0.600 119.012 119.600 0.021 0.000 2.229 428 M HA -0.103 4.374 4.480 -0.004 0.000 0.264 428 M C 1.999 178.283 176.300 -0.027 0.000 1.063 428 M CA 0.822 56.124 55.300 0.004 0.000 1.114 428 M CB 0.071 32.678 32.600 0.013 0.000 1.387 428 M HN 0.036 nan 8.290 nan 0.000 0.420 429 V N 0.142 120.032 119.914 -0.040 0.000 2.307 429 V HA -0.240 3.878 4.120 -0.004 0.000 0.245 429 V C 2.433 178.492 176.094 -0.059 0.000 1.045 429 V CA 1.741 63.993 62.300 -0.078 0.000 1.024 429 V CB -0.810 30.946 31.823 -0.112 0.000 0.651 429 V HN 0.474 nan 8.190 nan 0.000 0.449 430 R N 0.803 121.282 120.500 -0.035 0.000 2.096 430 R HA -0.169 4.169 4.340 -0.004 0.000 0.235 430 R C 2.435 178.727 176.300 -0.013 0.000 1.127 430 R CA 1.982 58.070 56.100 -0.020 0.000 0.968 430 R CB -0.289 30.006 30.300 -0.009 0.000 0.861 430 R HN 0.665 nan 8.270 nan 0.000 0.440 431 S N -1.551 114.142 115.700 -0.012 0.000 2.527 431 S HA 0.086 4.554 4.470 -0.004 0.000 0.222 431 S C 1.339 175.934 174.600 -0.008 0.000 0.985 431 S CA 0.703 58.899 58.200 -0.006 0.000 0.921 431 S CB 0.456 63.655 63.200 -0.001 0.000 0.772 431 S HN 0.588 nan 8.310 nan 0.000 0.529 432 G N 1.148 109.937 108.800 -0.019 0.000 2.176 432 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.253 432 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.253 432 G C 0.535 175.422 174.900 -0.020 0.000 0.979 432 G CA 0.522 45.610 45.100 -0.021 0.000 0.641 432 G HN 0.558 nan 8.290 nan 0.000 0.530 433 E N -0.528 119.660 120.200 -0.019 0.000 2.085 433 E HA -0.000 4.347 4.350 -0.004 0.000 0.194 433 E C 1.147 177.727 176.600 -0.033 0.000 0.994 433 E CA 0.589 56.980 56.400 -0.016 0.000 0.801 433 E CB -0.067 29.629 29.700 -0.007 0.000 0.743 433 E HN 0.608 nan 8.360 nan 0.000 0.453 434 L N 0.866 122.056 121.223 -0.055 0.000 2.312 434 L HA 0.095 4.433 4.340 -0.004 0.000 0.281 434 L C 1.502 178.322 176.870 -0.084 0.000 1.070 434 L CA -0.241 54.548 54.840 -0.084 0.000 0.805 434 L CB 1.626 43.614 42.059 -0.118 0.000 1.174 434 L HN 0.091 nan 8.230 nan 0.000 0.434 435 S N 1.405 117.055 115.700 -0.083 0.000 2.489 435 S HA 0.235 4.703 4.470 -0.004 0.000 0.228 435 S C 0.530 175.074 174.600 -0.093 0.000 0.995 435 S CA 0.323 58.484 58.200 -0.064 0.000 0.934 435 S CB 0.155 63.329 63.200 -0.043 0.000 0.771 435 S HN 0.731 nan 8.310 nan 0.000 0.522 436 A N 0.587 123.305 122.820 -0.170 0.000 2.599 436 A HA 0.755 5.073 4.320 -0.004 0.000 0.290 436 A C -3.247 174.076 177.584 -0.435 0.000 1.101 436 A CA -1.760 50.079 52.037 -0.331 0.000 0.674 436 A CB 0.145 18.985 19.000 -0.265 0.000 1.277 436 A HN 0.176 nan 8.150 nan 0.000 0.419 437 P HA 0.318 nan 4.420 nan 0.000 0.269 437 P C -0.348 176.784 177.300 -0.280 0.000 1.217 437 P CA 0.066 62.855 63.100 -0.518 0.000 0.783 437 P CB 0.469 31.737 31.700 -0.720 0.000 0.898 438 V N -0.744 119.082 119.914 -0.146 0.000 2.960 438 V HA 0.766 4.884 4.120 -0.004 0.000 0.315 438 V C -0.263 175.848 176.094 0.029 0.000 1.087 438 V CA -1.119 61.152 62.300 -0.049 0.000 0.982 438 V CB 1.882 33.669 31.823 -0.060 0.000 1.039 438 V HN 0.388 nan 8.190 nan 0.000 0.437 439 V N 0.967 120.931 119.914 0.083 0.000 2.547 439 V HA 0.729 4.847 4.120 -0.004 0.000 0.299 439 V C -0.323 175.819 176.094 0.079 0.000 1.040 439 V CA -0.631 61.721 62.300 0.086 0.000 0.913 439 V CB 1.355 33.261 31.823 0.137 0.000 0.992 439 V HN 0.846 nan 8.190 nan 0.000 0.449 440 I N 3.683 124.258 120.570 0.009 0.000 2.406 440 I HA 0.846 5.014 4.170 -0.004 0.000 0.290 440 I C 0.681 176.728 176.117 -0.117 0.000 0.999 440 I CA -0.089 61.193 61.300 -0.030 0.000 1.124 440 I CB 1.708 39.699 38.000 -0.015 0.000 1.289 440 I HN 1.007 nan 8.210 nan 0.000 0.441 441 G N 5.203 113.917 108.800 -0.144 0.000 2.976 441 G HA2 0.851 4.809 3.960 -0.004 0.000 0.276 441 G HA3 0.851 4.809 3.960 -0.004 0.000 0.276 441 G C -1.395 173.455 174.900 -0.082 0.000 1.207 441 G CA -0.671 44.354 45.100 -0.125 0.000 0.803 441 G HN 0.690 nan 8.290 nan 0.000 0.572 442 R N -0.864 119.617 120.500 -0.031 0.000 2.828 442 R HA 0.424 4.762 4.340 -0.004 0.000 0.280 442 R C -1.870 174.457 176.300 0.045 0.000 1.020 442 R CA -0.827 55.274 56.100 0.001 0.000 0.855 442 R CB 0.650 30.960 30.300 0.016 0.000 1.278 442 R HN 0.496 nan 8.270 nan 0.000 0.495 443 D N -0.169 120.256 120.400 0.041 0.000 2.363 443 D HA 0.064 4.702 4.640 -0.004 0.000 0.240 443 D C 0.553 176.950 176.300 0.161 0.000 1.236 443 D CA -0.001 54.054 54.000 0.090 0.000 0.927 443 D CB 0.556 41.392 40.800 0.061 0.000 1.150 443 D HN 0.639 nan 8.370 nan 0.000 0.458 444 H N 0.089 119.140 119.070 -0.031 0.000 2.529 444 H HA 0.046 4.599 4.556 -0.004 0.000 0.277 444 H C 0.571 175.853 175.328 -0.077 0.000 0.999 444 H CA -0.320 55.702 56.048 -0.043 0.000 1.256 444 H CB 0.322 30.084 29.762 0.001 0.000 1.402 444 H HN 0.169 nan 8.280 nan 0.000 0.566 445 L N 2.461 123.716 121.223 0.053 0.000 2.485 445 L HA 0.104 4.442 4.340 -0.004 0.000 0.279 445 L C -0.904 175.900 176.870 -0.111 0.000 1.124 445 L CA 0.122 54.976 54.840 0.023 0.000 0.888 445 L CB 0.121 42.276 42.059 0.160 0.000 1.217 445 L HN 0.111 nan 8.230 nan 0.000 0.464 446 D N 1.067 121.259 120.400 -0.347 0.000 2.710 446 D HA 0.143 4.781 4.640 -0.004 0.000 0.276 446 D C 0.617 176.423 176.300 -0.824 0.000 1.267 446 D CA 0.249 53.910 54.000 -0.564 0.000 0.772 446 D CB 1.482 42.104 40.800 -0.297 0.000 1.299 446 D HN 0.385 nan 8.370 nan 0.000 0.421 447 S N -0.296 114.917 115.700 -0.812 0.000 2.399 447 S HA 0.049 4.517 4.470 -0.004 0.000 0.231 447 S C 1.599 176.047 174.600 -0.254 0.000 1.022 447 S CA 1.263 59.078 58.200 -0.642 0.000 0.983 447 S CB -0.125 62.859 63.200 -0.359 0.000 0.803 447 S HN 0.518 nan 8.310 nan 0.000 0.480 448 G N 0.398 109.075 108.800 -0.205 0.000 3.324 448 G HA2 0.334 4.291 3.960 -0.004 0.000 0.251 448 G HA3 0.334 4.291 3.960 -0.004 0.000 0.251 448 G C 0.775 175.641 174.900 -0.056 0.000 1.072 448 G CA 0.288 45.327 45.100 -0.103 0.000 0.787 448 G HN 0.684 nan 8.290 nan 0.000 0.537 449 S N -1.026 114.616 115.700 -0.096 0.000 2.730 449 S HA 0.516 4.984 4.470 -0.004 0.000 0.244 449 S C -0.246 174.368 174.600 0.023 0.000 1.022 449 S CA -0.364 57.806 58.200 -0.050 0.000 1.014 449 S CB 1.006 64.143 63.200 -0.105 0.000 0.963 449 S HN 0.441 nan 8.310 nan 0.000 0.540 450 V N 0.840 120.772 119.914 0.030 0.000 2.891 450 V HA 0.686 4.804 4.120 -0.004 0.000 0.304 450 V C -1.739 174.421 176.094 0.110 0.000 1.171 450 V CA -0.253 62.115 62.300 0.115 0.000 0.943 450 V CB 2.176 34.049 31.823 0.082 0.000 1.037 450 V HN 0.318 nan 8.190 nan 0.000 0.427 451 S N 4.058 119.858 115.700 0.168 0.000 2.552 451 S HA 0.745 5.213 4.470 -0.004 0.000 0.314 451 S C -0.512 174.197 174.600 0.181 0.000 1.099 451 S CA -0.420 57.874 58.200 0.158 0.000 1.070 451 S CB 1.472 64.773 63.200 0.169 0.000 0.998 451 S HN 1.020 nan 8.310 nan 0.000 0.474 452 S N 3.489 119.286 115.700 0.161 0.000 2.417 452 S HA 0.365 4.833 4.470 -0.004 0.000 0.189 452 S C -2.651 172.051 174.600 0.170 0.000 1.005 452 S CA -0.912 57.403 58.200 0.192 0.000 1.116 452 S CB 0.596 63.910 63.200 0.190 0.000 1.343 452 S HN 0.277 nan 8.310 nan 0.000 0.406 453 P HA 0.049 nan 4.420 nan 0.000 0.225 453 P C 0.576 177.965 177.300 0.149 0.000 1.148 453 P CA 0.798 63.977 63.100 0.133 0.000 0.779 453 P CB 0.088 31.857 31.700 0.114 0.000 0.780 454 N N -1.981 116.844 118.700 0.207 0.000 2.235 454 N HA 0.244 4.981 4.740 -0.004 0.000 0.209 454 N C 0.673 176.313 175.510 0.217 0.000 1.122 454 N CA 0.151 53.346 53.050 0.242 0.000 0.845 454 N CB 0.481 39.120 38.487 0.253 0.000 1.004 454 N HN 0.060 nan 8.380 nan 0.000 0.499 455 A N 0.320 123.246 122.820 0.176 0.000 2.098 455 A HA 0.297 4.615 4.320 -0.004 0.000 0.179 455 A C 0.770 178.384 177.584 0.049 0.000 1.358 455 A CA -0.086 52.044 52.037 0.155 0.000 1.998 455 A CB 0.004 19.135 19.000 0.219 0.000 2.323 455 A HN -0.010 nan 8.150 nan 0.000 0.955 456 E N 0.885 121.131 120.200 0.077 0.000 2.204 456 E HA -0.052 4.295 4.350 -0.004 0.000 0.194 456 E C 1.147 177.809 176.600 0.102 0.000 0.989 456 E CA 1.756 58.210 56.400 0.090 0.000 0.824 456 E CB -0.177 29.614 29.700 0.152 0.000 0.756 456 E HN 0.657 nan 8.360 nan 0.000 0.477 457 T N -2.167 112.440 114.554 0.088 0.000 3.248 457 T HA 0.172 4.520 4.350 -0.004 0.000 0.271 457 T C 0.213 174.956 174.700 0.071 0.000 1.005 457 T CA -0.524 61.620 62.100 0.072 0.000 0.902 457 T CB -0.036 68.867 68.868 0.057 0.000 1.102 457 T HN -0.022 nan 8.240 nan 0.000 0.548 458 E N 1.570 121.810 120.200 0.067 0.000 2.415 458 E HA 0.370 4.717 4.350 -0.004 0.000 0.263 458 E C 0.653 177.286 176.600 0.055 0.000 0.995 458 E CA 0.377 56.817 56.400 0.066 0.000 0.915 458 E CB 0.102 29.851 29.700 0.082 0.000 0.951 458 E HN 0.586 nan 8.360 nan 0.000 0.449 459 A N 4.978 127.826 122.820 0.047 0.000 2.791 459 A HA -0.176 4.142 4.320 -0.004 0.000 0.292 459 A C 0.239 177.872 177.584 0.083 0.000 1.487 459 A CA 0.658 52.723 52.037 0.048 0.000 0.760 459 A CB -1.467 17.558 19.000 0.043 0.000 1.031 459 A HN 0.558 nan 8.150 nan 0.000 0.503 460 M N 0.005 119.659 119.600 0.090 0.000 2.251 460 M HA 0.032 4.510 4.480 -0.004 0.000 0.343 460 M C 1.840 178.190 176.300 0.083 0.000 1.245 460 M CA 0.884 56.270 55.300 0.143 0.000 1.061 460 M CB -0.060 32.595 32.600 0.093 0.000 1.723 460 M HN 0.685 nan 8.290 nan 0.000 0.449 461 R N 1.786 122.315 120.500 0.048 0.000 2.193 461 R HA -0.148 4.190 4.340 -0.004 0.000 0.229 461 R C 0.519 176.753 176.300 -0.109 0.000 1.110 461 R CA 1.798 57.837 56.100 -0.100 0.000 0.988 461 R CB -0.369 29.721 30.300 -0.349 0.000 0.871 461 R HN 0.678 nan 8.270 nan 0.000 0.458 462 D N -0.807 119.535 120.400 -0.097 0.000 2.369 462 D HA 0.107 4.745 4.640 -0.004 0.000 0.211 462 D C 1.058 177.344 176.300 -0.022 0.000 1.077 462 D CA 0.431 54.391 54.000 -0.067 0.000 0.842 462 D CB 0.459 41.217 40.800 -0.069 0.000 0.947 462 D HN 0.393 nan 8.370 nan 0.000 0.509 463 G N 0.714 109.510 108.800 -0.007 0.000 2.157 463 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.248 463 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.248 463 G C 0.831 175.744 174.900 0.022 0.000 0.979 463 G CA 0.559 45.661 45.100 0.004 0.000 0.650 463 G HN 0.698 nan 8.290 nan 0.000 0.529 464 S N 0.133 115.855 115.700 0.037 0.000 2.679 464 S HA 0.264 4.732 4.470 -0.004 0.000 0.233 464 S C 1.411 176.059 174.600 0.079 0.000 0.951 464 S CA 0.780 59.022 58.200 0.070 0.000 0.973 464 S CB 0.222 63.486 63.200 0.108 0.000 0.778 464 S HN 0.247 nan 8.310 nan 0.000 0.477 465 D N 3.472 123.906 120.400 0.057 0.000 2.157 465 D HA -0.165 4.472 4.640 -0.004 0.000 0.191 465 D C 1.801 178.150 176.300 0.083 0.000 1.004 465 D CA 1.979 56.017 54.000 0.063 0.000 0.854 465 D CB -0.522 40.308 40.800 0.050 0.000 0.936 465 D HN 0.681 nan 8.370 nan 0.000 0.446 466 A N 0.140 123.004 122.820 0.072 0.000 2.275 466 A HA 0.197 4.514 4.320 -0.004 0.000 0.212 466 A C 0.718 178.350 177.584 0.080 0.000 1.201 466 A CA -0.193 51.886 52.037 0.070 0.000 0.843 466 A CB 0.259 19.282 19.000 0.038 0.000 0.873 466 A HN 0.061 nan 8.150 nan 0.000 0.492 467 V N 2.274 122.256 119.914 0.113 0.000 2.446 467 V HA 0.098 4.216 4.120 -0.004 0.000 0.276 467 V C 1.189 177.374 176.094 0.152 0.000 1.030 467 V CA 0.953 63.321 62.300 0.114 0.000 1.033 467 V CB 0.726 32.654 31.823 0.175 0.000 0.993 467 V HN 0.586 nan 8.190 nan 0.000 0.477 468 S N 1.084 116.817 115.700 0.054 0.000 2.602 468 S HA 0.092 4.560 4.470 -0.004 0.000 0.240 468 S C 0.866 175.453 174.600 -0.021 0.000 0.992 468 S CA -0.461 57.780 58.200 0.068 0.000 0.971 468 S CB 0.044 63.279 63.200 0.059 0.000 0.855 468 S HN 0.710 nan 8.310 nan 0.000 0.481 469 D N 2.020 122.316 120.400 -0.174 0.000 2.149 469 D HA -0.108 4.530 4.640 -0.004 0.000 0.198 469 D C 1.010 177.169 176.300 -0.236 0.000 0.990 469 D CA 1.135 54.956 54.000 -0.298 0.000 0.839 469 D CB -0.213 40.261 40.800 -0.542 0.000 0.948 469 D HN 0.621 nan 8.370 nan 0.000 0.460 470 W N 1.497 122.780 121.300 -0.028 0.000 2.354 470 W HA -0.083 4.575 4.660 -0.003 0.000 0.315 470 W C -0.341 176.156 176.519 -0.036 0.000 1.206 470 W CA 0.577 57.901 57.345 -0.035 0.000 1.290 470 W CB -1.787 27.646 29.460 -0.045 0.000 1.152 470 W HN 0.132 nan 8.180 nan 0.000 0.489 471 P HA -0.149 nan 4.420 nan 0.000 0.218 471 P C 1.454 178.772 177.300 0.029 0.000 1.149 471 P CA 1.354 64.507 63.100 0.088 0.000 0.817 471 P CB -0.112 31.641 31.700 0.088 0.000 0.785 472 L N -0.860 120.370 121.223 0.012 0.000 2.046 472 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 472 L C 2.793 179.648 176.870 -0.024 0.000 1.077 472 L CA 1.611 56.438 54.840 -0.022 0.000 0.747 472 L CB -1.797 40.236 42.059 -0.043 0.000 0.896 472 L HN -0.117 nan 8.230 nan 0.000 0.432 473 L N -0.519 120.691 121.223 -0.023 0.000 2.083 473 L HA -0.213 4.124 4.340 -0.004 0.000 0.209 473 L C 2.468 179.345 176.870 0.012 0.000 1.083 473 L CA 1.229 56.060 54.840 -0.014 0.000 0.752 473 L CB -0.665 41.384 42.059 -0.017 0.000 0.899 473 L HN 0.476 nan 8.230 nan 0.000 0.433 474 N N 0.762 119.481 118.700 0.031 0.000 2.120 474 N HA -0.200 4.538 4.740 -0.004 0.000 0.188 474 N C 1.823 177.320 175.510 -0.021 0.000 1.024 474 N CA 1.678 54.734 53.050 0.011 0.000 0.852 474 N CB 0.140 38.632 38.487 0.009 0.000 1.003 474 N HN 0.318 nan 8.380 nan 0.000 0.424 475 A N 1.502 124.302 122.820 -0.033 0.000 1.898 475 A HA -0.011 4.307 4.320 -0.004 0.000 0.216 475 A C 2.553 180.122 177.584 -0.026 0.000 1.181 475 A CA 0.728 52.738 52.037 -0.044 0.000 0.620 475 A CB -0.672 18.298 19.000 -0.050 0.000 0.819 475 A HN 0.332 nan 8.150 nan 0.000 0.442 476 L N -1.116 120.095 121.223 -0.020 0.000 2.012 476 L HA -0.191 4.147 4.340 -0.004 0.000 0.210 476 L C 2.555 179.422 176.870 -0.006 0.000 1.073 476 L CA 1.289 56.120 54.840 -0.014 0.000 0.748 476 L CB -0.532 41.516 42.059 -0.019 0.000 0.891 476 L HN 0.449 nan 8.230 nan 0.000 0.431 477 L N -0.173 121.047 121.223 -0.005 0.000 2.093 477 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 477 L C 2.258 179.127 176.870 -0.001 0.000 1.085 477 L CA 1.642 56.483 54.840 0.001 0.000 0.755 477 L CB -0.814 41.249 42.059 0.007 0.000 0.904 477 L HN 0.227 nan 8.230 nan 0.000 0.435 478 N N -0.959 117.734 118.700 -0.012 0.000 2.149 478 N HA -0.161 4.576 4.740 -0.004 0.000 0.188 478 N C 1.591 177.098 175.510 -0.005 0.000 1.019 478 N CA 1.866 54.906 53.050 -0.017 0.000 0.857 478 N CB -0.154 38.308 38.487 -0.041 0.000 0.997 478 N HN 0.435 nan 8.380 nan 0.000 0.426 479 T N 0.944 115.497 114.554 -0.000 0.000 2.777 479 T HA -0.015 4.333 4.350 -0.004 0.000 0.266 479 T C 2.000 176.716 174.700 0.025 0.000 1.040 479 T CA 1.204 63.311 62.100 0.011 0.000 1.141 479 T CB -0.235 68.638 68.868 0.008 0.000 0.868 479 T HN 0.309 nan 8.240 nan 0.000 0.444 480 A N 1.154 123.990 122.820 0.028 0.000 1.972 480 A HA 0.140 4.457 4.320 -0.004 0.000 0.219 480 A C 2.495 180.110 177.584 0.051 0.000 1.169 480 A CA 1.725 53.789 52.037 0.045 0.000 0.635 480 A CB -1.034 17.984 19.000 0.029 0.000 0.810 480 A HN 0.522 nan 8.150 nan 0.000 0.446 481 G N -2.124 106.696 108.800 0.033 0.000 2.603 481 G HA2 0.364 4.322 3.960 -0.004 0.000 0.214 481 G HA3 0.364 4.322 3.960 -0.004 0.000 0.214 481 G C 1.027 175.950 174.900 0.038 0.000 1.140 481 G CA 0.603 45.722 45.100 0.031 0.000 0.800 481 G HN 1.679 nan 8.290 nan 0.000 0.533 482 G N -1.008 107.813 108.800 0.036 0.000 2.151 482 G HA2 0.253 4.210 3.960 -0.004 0.000 0.156 482 G HA3 0.253 4.210 3.960 -0.004 0.000 0.156 482 G C 0.400 175.316 174.900 0.028 0.000 1.017 482 G CA 0.093 45.216 45.100 0.039 0.000 0.686 482 G HN 1.166 nan 8.290 nan 0.000 0.503 483 A N -0.366 122.460 122.820 0.010 0.000 2.492 483 A HA 0.617 4.934 4.320 -0.004 0.000 0.236 483 A C 1.639 179.244 177.584 0.036 0.000 1.078 483 A CA 1.551 53.583 52.037 -0.008 0.000 0.773 483 A CB 0.247 19.217 19.000 -0.050 0.000 1.023 483 A HN 0.794 nan 8.150 nan 0.000 0.504 484 T N -0.051 114.530 114.554 0.046 0.000 2.978 484 T HA 0.130 4.478 4.350 -0.004 0.000 0.262 484 T C 0.073 175.016 174.700 0.406 0.000 1.063 484 T CA 1.656 63.884 62.100 0.213 0.000 1.140 484 T CB -0.270 68.782 68.868 0.306 0.000 0.886 484 T HN 0.828 nan 8.240 nan 0.000 0.470 485 W N -0.333 121.006 121.300 0.065 0.000 3.127 485 W HA 0.733 5.390 4.660 -0.004 0.000 0.330 485 W C -2.071 174.453 176.519 0.009 0.000 1.187 485 W CA -1.262 56.111 57.345 0.047 0.000 1.198 485 W CB 1.078 30.585 29.460 0.079 0.000 1.408 485 W HN -0.352 nan 8.180 nan 0.000 0.529 486 V N 3.001 123.018 119.914 0.172 0.000 2.789 486 V HA 0.764 4.882 4.120 -0.004 0.000 0.311 486 V C -0.415 175.704 176.094 0.042 0.000 1.073 486 V CA -0.796 61.522 62.300 0.030 0.000 0.921 486 V CB 1.841 33.668 31.823 0.007 0.000 1.009 486 V HN 0.742 nan 8.190 nan 0.000 0.426 487 S N 4.228 119.908 115.700 -0.035 0.000 2.549 487 S HA 0.857 5.325 4.470 -0.004 0.000 0.280 487 S C -1.263 173.297 174.600 -0.067 0.000 1.109 487 S CA -0.802 57.390 58.200 -0.012 0.000 0.905 487 S CB 1.896 65.084 63.200 -0.019 0.000 1.081 487 S HN 0.525 nan 8.310 nan 0.000 0.477 488 L N 2.825 124.085 121.223 0.062 0.000 2.349 488 L HA 0.577 4.915 4.340 -0.004 0.000 0.278 488 L C -0.517 176.485 176.870 0.221 0.000 0.996 488 L CA -0.422 54.448 54.840 0.050 0.000 0.825 488 L CB 1.503 43.574 42.059 0.020 0.000 1.243 488 L HN 0.824 nan 8.230 nan 0.000 0.412 489 H N 0.551 119.558 119.070 -0.106 0.000 2.834 489 H HA 0.450 5.004 4.556 -0.004 0.000 0.369 489 H C -1.410 173.704 175.328 -0.356 0.000 1.174 489 H CA -0.989 54.968 56.048 -0.152 0.000 1.165 489 H CB 2.988 32.722 29.762 -0.047 0.000 1.820 489 H HN 0.523 nan 8.280 nan 0.000 0.558 490 H N -0.610 118.408 119.070 -0.087 0.000 2.600 490 H HA 0.366 4.920 4.556 -0.003 0.000 0.357 490 H C 0.687 176.117 175.328 0.171 0.000 1.106 490 H CA 0.248 56.277 56.048 -0.032 0.000 1.193 490 H CB 1.342 31.107 29.762 0.004 0.000 1.594 490 H HN 0.935 nan 8.280 nan 0.000 0.526 491 G N 2.627 111.372 108.800 -0.091 0.000 2.159 491 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.256 491 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.256 491 G C 0.684 175.804 174.900 0.367 0.000 0.977 491 G CA 0.191 45.238 45.100 -0.089 0.000 0.652 491 G HN 1.054 nan 8.290 nan 0.000 0.531 492 G N -1.208 107.948 108.800 0.592 0.000 2.554 492 G HA2 0.522 4.480 3.960 -0.004 0.000 0.238 492 G HA3 0.522 4.480 3.960 -0.004 0.000 0.238 492 G C 1.551 176.498 174.900 0.078 0.000 1.259 492 G CA 1.588 46.808 45.100 0.200 0.000 0.843 492 G HN 1.837 nan 8.290 nan 0.000 0.582 493 G N -0.064 108.733 108.800 -0.005 0.000 4.655 493 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.220 493 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.220 493 G C 1.443 176.364 174.900 0.036 0.000 1.403 493 G CA 1.535 46.627 45.100 -0.013 0.000 0.931 493 G HN 1.982 nan 8.290 nan 0.000 0.654 494 V N -0.594 119.415 119.914 0.160 0.000 3.660 494 V HA 0.627 4.744 4.120 -0.004 0.000 0.276 494 V C 1.489 177.776 176.094 0.321 0.000 1.317 494 V CA 0.913 63.341 62.300 0.212 0.000 1.097 494 V CB -0.382 31.558 31.823 0.196 0.000 0.863 494 V HN 2.606 nan 8.190 nan 0.000 0.438 495 G N 0.378 109.402 108.800 0.372 0.000 2.663 495 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.686 495 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.686 495 G C -0.587 174.289 174.900 -0.040 0.000 1.288 495 G CA -0.488 44.829 45.100 0.363 0.000 0.836 495 G HN 0.235 nan 8.290 nan 0.000 0.584 496 M N 1.202 120.352 119.600 -0.749 0.000 2.290 496 M HA 0.312 4.790 4.480 -0.004 0.000 0.356 496 M C 1.790 177.964 176.300 -0.210 0.000 1.448 496 M CA 2.020 56.840 55.300 -0.800 0.000 0.993 496 M CB -0.587 31.304 32.600 -1.181 0.000 1.934 496 M HN 2.532 nan 8.290 nan 0.000 0.461 497 G N 3.020 111.811 108.800 -0.014 0.000 2.213 497 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.236 497 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.236 497 G C 0.360 175.043 174.900 -0.361 0.000 0.991 497 G CA -0.129 44.871 45.100 -0.166 0.000 0.629 497 G HN 0.609 nan 8.290 nan 0.000 0.517 498 F N 1.993 122.001 119.950 0.098 0.000 2.706 498 F HA 0.505 5.030 4.527 -0.003 0.000 0.313 498 F C 1.172 177.063 175.800 0.153 0.000 1.096 498 F CA 0.558 58.628 58.000 0.116 0.000 1.219 498 F CB 1.132 40.199 39.000 0.112 0.000 1.051 498 F HN 0.480 nan 8.300 nan 0.000 0.568 499 S N -0.689 115.197 115.700 0.310 0.000 2.547 499 S HA 0.670 5.138 4.470 -0.004 0.000 0.270 499 S C -1.224 173.596 174.600 0.366 0.000 1.150 499 S CA -0.844 57.559 58.200 0.339 0.000 0.850 499 S CB 2.440 65.870 63.200 0.382 0.000 1.118 499 S HN 0.087 nan 8.310 nan 0.000 0.461 500 Q N 0.558 120.552 119.800 0.322 0.000 2.372 500 Q HA 0.692 5.029 4.340 -0.004 0.000 0.273 500 Q C -1.513 174.605 176.000 0.196 0.000 1.078 500 Q CA -0.698 55.205 55.803 0.167 0.000 0.806 500 Q CB 2.264 31.067 28.738 0.108 0.000 1.332 500 Q HN 0.994 nan 8.270 nan 0.000 0.435 501 H N -1.924 117.241 119.070 0.158 0.000 3.003 501 H HA 0.660 5.214 4.556 -0.004 0.000 0.327 501 H C -1.369 173.956 175.328 -0.006 0.000 1.353 501 H CA -1.056 55.053 56.048 0.101 0.000 1.142 501 H CB 0.985 30.852 29.762 0.175 0.000 1.864 501 H HN 0.545 nan 8.280 nan 0.000 0.529 502 S N 0.571 116.212 115.700 -0.099 0.000 2.599 502 S HA 0.907 5.375 4.470 -0.004 0.000 0.294 502 S C -0.156 173.928 174.600 -0.861 0.000 1.094 502 S CA -0.359 57.622 58.200 -0.365 0.000 0.931 502 S CB 2.038 65.129 63.200 -0.180 0.000 1.093 502 S HN 1.273 nan 8.310 nan 0.000 0.488 503 G N 0.371 108.655 108.800 -0.860 0.000 2.574 503 G HA2 0.724 4.681 3.960 -0.004 0.000 0.299 503 G HA3 0.724 4.681 3.960 -0.004 0.000 0.299 503 G C -1.053 173.672 174.900 -0.291 0.000 1.298 503 G CA -1.074 43.615 45.100 -0.685 0.000 0.952 503 G HN 1.149 nan 8.290 nan 0.000 0.477 504 M N -0.291 119.175 119.600 -0.224 0.000 2.470 504 M HA 0.813 5.290 4.480 -0.004 0.000 0.285 504 M C -1.615 174.472 176.300 -0.356 0.000 1.213 504 M CA -0.972 54.185 55.300 -0.240 0.000 0.901 504 M CB 1.981 34.485 32.600 -0.159 0.000 1.718 504 M HN 0.425 nan 8.290 nan 0.000 0.469 505 V N 2.873 122.427 119.914 -0.599 0.000 2.841 505 V HA 0.733 4.851 4.120 -0.004 0.000 0.310 505 V C -1.244 174.533 176.094 -0.527 0.000 1.090 505 V CA -0.618 61.234 62.300 -0.748 0.000 0.930 505 V CB 2.144 33.023 31.823 -1.573 0.000 1.014 505 V HN 1.014 nan 8.190 nan 0.000 0.425 506 I N 3.109 123.505 120.570 -0.291 0.000 2.582 506 I HA 0.623 4.790 4.170 -0.004 0.000 0.292 506 I C -0.926 175.166 176.117 -0.041 0.000 1.066 506 I CA -0.728 60.502 61.300 -0.117 0.000 1.053 506 I CB 2.110 40.081 38.000 -0.049 0.000 1.241 506 I HN 0.417 nan 8.210 nan 0.000 0.421 507 V N 6.550 126.495 119.914 0.050 0.000 2.498 507 V HA 0.174 4.292 4.120 -0.004 0.000 0.279 507 V C -0.279 175.850 176.094 0.058 0.000 1.048 507 V CA -0.399 61.959 62.300 0.097 0.000 0.967 507 V CB 0.966 32.906 31.823 0.195 0.000 0.988 507 V HN 0.772 nan 8.190 nan 0.000 0.473 508 C N 4.694 124.012 119.300 0.030 0.000 2.176 508 C HA 0.326 4.784 4.460 -0.004 0.000 0.329 508 C C 1.043 176.004 174.990 -0.049 0.000 1.113 508 C CA -0.797 58.224 59.018 0.005 0.000 1.562 508 C CB -0.880 26.872 27.740 0.021 0.000 2.040 508 C HN 0.979 nan 8.230 nan 0.000 0.460 509 D N 0.418 120.799 120.400 -0.032 0.000 2.368 509 D HA 0.221 4.858 4.640 -0.004 0.000 0.218 509 D C 1.449 177.702 176.300 -0.078 0.000 1.112 509 D CA 0.467 54.408 54.000 -0.099 0.000 0.834 509 D CB -0.081 40.722 40.800 0.005 0.000 0.953 509 D HN 0.770 nan 8.370 nan 0.000 0.505 510 G N 0.358 109.132 108.800 -0.044 0.000 2.176 510 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.253 510 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.253 510 G C 0.509 175.408 174.900 -0.002 0.000 0.979 510 G CA 0.549 45.632 45.100 -0.028 0.000 0.641 510 G HN 0.795 nan 8.290 nan 0.000 0.530 511 T N -2.128 112.434 114.554 0.014 0.000 2.899 511 T HA 0.570 4.917 4.350 -0.004 0.000 0.284 511 T C 0.930 175.645 174.700 0.024 0.000 1.004 511 T CA 0.297 62.414 62.100 0.028 0.000 1.043 511 T CB 1.656 70.552 68.868 0.047 0.000 1.013 511 T HN -0.111 nan 8.240 nan 0.000 0.518 512 D N 0.764 121.179 120.400 0.025 0.000 2.144 512 D HA -0.047 4.590 4.640 -0.004 0.000 0.199 512 D C 1.920 178.236 176.300 0.027 0.000 0.984 512 D CA 1.169 55.181 54.000 0.021 0.000 0.834 512 D CB -0.094 40.718 40.800 0.020 0.000 0.955 512 D HN 0.720 nan 8.370 nan 0.000 0.465 513 E N 0.781 121.003 120.200 0.036 0.000 2.077 513 E HA -0.073 4.275 4.350 -0.004 0.000 0.193 513 E C 2.047 178.673 176.600 0.044 0.000 0.989 513 E CA 1.181 57.607 56.400 0.044 0.000 0.800 513 E CB -0.336 29.397 29.700 0.056 0.000 0.746 513 E HN 0.229 nan 8.360 nan 0.000 0.452 514 A N 1.005 123.851 122.820 0.043 0.000 1.933 514 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 514 A C 2.372 179.971 177.584 0.025 0.000 1.175 514 A CA 1.792 53.853 52.037 0.040 0.000 0.628 514 A CB -0.858 18.167 19.000 0.041 0.000 0.814 514 A HN 0.284 nan 8.150 nan 0.000 0.444 515 A N -0.129 122.701 122.820 0.017 0.000 1.908 515 A HA -0.190 4.128 4.320 -0.004 0.000 0.218 515 A C 1.946 179.533 177.584 0.006 0.000 1.181 515 A CA 1.674 53.714 52.037 0.005 0.000 0.627 515 A CB -0.462 18.539 19.000 0.002 0.000 0.818 515 A HN 0.561 nan 8.150 nan 0.000 0.445 516 E N -0.170 120.039 120.200 0.014 0.000 2.077 516 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 516 E C 2.274 178.885 176.600 0.017 0.000 0.989 516 E CA 1.151 57.559 56.400 0.015 0.000 0.800 516 E CB -0.300 29.413 29.700 0.021 0.000 0.746 516 E HN 0.628 nan 8.360 nan 0.000 0.452 517 R N 0.406 120.921 120.500 0.026 0.000 2.073 517 R HA -0.055 4.283 4.340 -0.004 0.000 0.234 517 R C 2.586 178.894 176.300 0.015 0.000 1.134 517 R CA 1.011 57.128 56.100 0.027 0.000 0.952 517 R CB -0.396 29.927 30.300 0.039 0.000 0.850 517 R HN 0.150 nan 8.270 nan 0.000 0.433 518 I N 0.875 121.451 120.570 0.010 0.000 2.163 518 I HA -0.297 3.871 4.170 -0.004 0.000 0.243 518 I C 2.655 178.765 176.117 -0.011 0.000 1.085 518 I CA 1.407 62.707 61.300 0.001 0.000 1.347 518 I CB -0.425 37.571 38.000 -0.006 0.000 1.044 518 I HN 0.207 nan 8.210 nan 0.000 0.408 519 A N 1.534 124.346 122.820 -0.014 0.000 1.908 519 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 519 A C 2.399 179.971 177.584 -0.020 0.000 1.181 519 A CA 2.124 54.147 52.037 -0.023 0.000 0.627 519 A CB -0.631 18.357 19.000 -0.020 0.000 0.818 519 A HN 0.552 nan 8.150 nan 0.000 0.445 520 R N -1.285 119.210 120.500 -0.009 0.000 2.112 520 R HA 0.110 4.448 4.340 -0.004 0.000 0.216 520 R C 1.716 178.011 176.300 -0.008 0.000 1.080 520 R CA 1.183 57.279 56.100 -0.007 0.000 0.996 520 R CB -0.814 29.487 30.300 0.002 0.000 0.902 520 R HN 0.186 nan 8.270 nan 0.000 0.449 521 V N 2.214 122.126 119.914 -0.004 0.000 2.358 521 V HA -0.139 3.979 4.120 -0.004 0.000 0.246 521 V C 2.264 178.352 176.094 -0.010 0.000 1.047 521 V CA 1.475 63.771 62.300 -0.005 0.000 1.035 521 V CB -0.304 31.518 31.823 -0.002 0.000 0.658 521 V HN 0.287 nan 8.190 nan 0.000 0.452 522 L N -0.644 120.573 121.223 -0.010 0.000 2.554 522 L HA -0.025 4.313 4.340 -0.004 0.000 0.226 522 L C 2.252 179.086 176.870 -0.059 0.000 1.137 522 L CA 0.705 55.534 54.840 -0.018 0.000 0.863 522 L CB -0.552 41.507 42.059 -0.001 0.000 0.985 522 L HN 0.363 nan 8.230 nan 0.000 0.451 523 T N -0.817 113.708 114.554 -0.048 0.000 2.852 523 T HA -0.030 4.317 4.350 -0.004 0.000 0.256 523 T C 1.681 176.357 174.700 -0.041 0.000 1.038 523 T CA 0.850 62.920 62.100 -0.051 0.000 1.141 523 T CB -0.006 68.840 68.868 -0.038 0.000 0.869 523 T HN 0.257 nan 8.240 nan 0.000 0.439 524 N N 1.383 120.067 118.700 -0.027 0.000 2.188 524 N HA -0.065 4.673 4.740 -0.004 0.000 0.184 524 N C 1.622 177.119 175.510 -0.023 0.000 1.018 524 N CA 1.005 54.045 53.050 -0.017 0.000 0.858 524 N CB -0.475 38.007 38.487 -0.007 0.000 0.989 524 N HN 0.393 nan 8.380 nan 0.000 0.426 525 D N 0.788 121.170 120.400 -0.031 0.000 2.084 525 D HA -0.056 4.582 4.640 -0.004 0.000 0.194 525 D C -0.917 175.348 176.300 -0.058 0.000 0.990 525 D CA 1.031 55.007 54.000 -0.039 0.000 0.826 525 D CB -0.664 40.116 40.800 -0.033 0.000 0.971 525 D HN 0.196 nan 8.370 nan 0.000 0.453 526 P HA 0.001 nan 4.420 nan 0.000 0.221 526 P C 1.633 178.891 177.300 -0.070 0.000 1.150 526 P CA 1.404 64.446 63.100 -0.096 0.000 0.800 526 P CB -0.252 31.372 31.700 -0.127 0.000 0.787 527 G N 0.883 109.653 108.800 -0.051 0.000 2.442 527 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.219 527 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.219 527 G C 1.643 176.535 174.900 -0.013 0.000 1.141 527 G CA 1.884 46.966 45.100 -0.030 0.000 0.763 527 G HN 0.407 nan 8.290 nan 0.000 0.554 528 T N -1.617 112.933 114.554 -0.007 0.000 2.915 528 T HA 0.118 4.466 4.350 -0.004 0.000 0.269 528 T C 2.358 177.047 174.700 -0.018 0.000 1.071 528 T CA 1.526 63.640 62.100 0.023 0.000 1.132 528 T CB -0.235 68.663 68.868 0.051 0.000 0.878 528 T HN 0.214 nan 8.240 nan 0.000 0.479 529 G N 0.853 109.626 108.800 -0.045 0.000 2.408 529 G HA2 0.000 3.958 3.960 -0.004 0.000 0.215 529 G HA3 0.000 3.958 3.960 -0.004 0.000 0.215 529 G C 1.588 176.511 174.900 0.037 0.000 1.156 529 G CA 0.588 45.667 45.100 -0.036 0.000 0.793 529 G HN 0.457 nan 8.290 nan 0.000 0.535 530 V N 1.359 121.264 119.914 -0.015 0.000 2.343 530 V HA -0.240 3.878 4.120 -0.004 0.000 0.247 530 V C 2.703 178.797 176.094 -0.001 0.000 1.051 530 V CA 2.182 64.481 62.300 -0.002 0.000 1.036 530 V CB -0.451 31.359 31.823 -0.022 0.000 0.654 530 V HN 0.497 nan 8.190 nan 0.000 0.451 531 M N -0.233 119.353 119.600 -0.022 0.000 2.082 531 M HA -0.240 4.237 4.480 -0.004 0.000 0.258 531 M C 2.433 178.619 176.300 -0.189 0.000 1.069 531 M CA 2.014 57.294 55.300 -0.032 0.000 1.102 531 M CB -0.370 32.254 32.600 0.041 0.000 1.336 531 M HN 0.166 nan 8.290 nan 0.000 0.404 532 R N -0.646 119.613 120.500 -0.403 0.000 2.092 532 R HA -0.170 4.168 4.340 -0.004 0.000 0.231 532 R C 1.590 177.481 176.300 -0.682 0.000 1.119 532 R CA 2.094 57.572 56.100 -1.038 0.000 0.970 532 R CB -0.671 28.948 30.300 -1.135 0.000 0.864 532 R HN 0.578 nan 8.270 nan 0.000 0.440 533 H N -0.546 118.359 119.070 -0.275 0.000 2.470 533 H HA 0.146 4.699 4.556 -0.004 0.000 0.289 533 H C 1.809 177.173 175.328 0.060 0.000 1.033 533 H CA 1.216 57.235 56.048 -0.048 0.000 1.331 533 H CB 0.119 29.839 29.762 -0.070 0.000 1.414 533 H HN 0.345 nan 8.280 nan 0.000 0.545 534 A N 0.436 123.299 122.820 0.073 0.000 1.930 534 A HA -0.195 4.123 4.320 -0.004 0.000 0.217 534 A C 2.131 179.722 177.584 0.011 0.000 1.175 534 A CA 1.665 53.735 52.037 0.054 0.000 0.627 534 A CB -0.345 18.675 19.000 0.034 0.000 0.815 534 A HN 0.505 nan 8.150 nan 0.000 0.443 535 D N 0.271 120.646 120.400 -0.042 0.000 2.144 535 D HA -0.103 4.535 4.640 -0.004 0.000 0.199 535 D C 1.933 178.223 176.300 -0.017 0.000 0.984 535 D CA 1.317 55.317 54.000 -0.000 0.000 0.834 535 D CB -0.036 40.791 40.800 0.047 0.000 0.955 535 D HN 0.348 nan 8.370 nan 0.000 0.465 536 A N -0.209 122.569 122.820 -0.071 0.000 2.168 536 A HA 0.228 4.545 4.320 -0.004 0.000 0.215 536 A C 1.773 179.243 177.584 -0.190 0.000 1.152 536 A CA 1.555 53.538 52.037 -0.090 0.000 0.716 536 A CB -0.282 18.697 19.000 -0.035 0.000 0.794 536 A HN 0.471 nan 8.150 nan 0.000 0.465 537 G N -2.843 105.881 108.800 -0.127 0.000 2.134 537 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.209 537 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.209 537 G C -0.161 174.616 174.900 -0.206 0.000 0.993 537 G CA -0.037 44.969 45.100 -0.157 0.000 0.669 537 G HN 0.374 nan 8.290 nan 0.000 0.519 538 Y N 1.658 121.960 120.300 0.004 0.000 2.480 538 Y HA 0.288 4.836 4.550 -0.004 0.000 0.341 538 Y C 1.585 177.488 175.900 0.004 0.000 1.031 538 Y CA -0.022 58.086 58.100 0.013 0.000 1.295 538 Y CB 0.696 39.182 38.460 0.042 0.000 1.162 538 Y HN 0.065 nan 8.280 nan 0.000 0.523 539 D N 2.742 123.213 120.400 0.118 0.000 2.144 539 D HA -0.188 4.450 4.640 -0.004 0.000 0.199 539 D C 2.129 178.471 176.300 0.071 0.000 0.984 539 D CA 1.588 55.627 54.000 0.066 0.000 0.834 539 D CB 0.031 40.853 40.800 0.037 0.000 0.955 539 D HN 0.745 nan 8.370 nan 0.000 0.465 540 I N -1.403 119.220 120.570 0.089 0.000 2.394 540 I HA -0.091 4.077 4.170 -0.004 0.000 0.251 540 I C 2.245 178.384 176.117 0.036 0.000 1.136 540 I CA 1.144 62.470 61.300 0.043 0.000 1.425 540 I CB -0.396 37.615 38.000 0.018 0.000 1.079 540 I HN -0.164 nan 8.210 nan 0.000 0.425 541 A N 2.047 124.913 122.820 0.075 0.000 1.929 541 A HA 0.044 4.362 4.320 -0.004 0.000 0.216 541 A C 2.319 179.931 177.584 0.047 0.000 1.176 541 A CA 1.171 53.242 52.037 0.058 0.000 0.628 541 A CB -0.727 18.349 19.000 0.128 0.000 0.816 541 A HN 0.475 nan 8.150 nan 0.000 0.444 542 I N 0.068 120.672 120.570 0.056 0.000 2.226 542 I HA -0.237 3.930 4.170 -0.004 0.000 0.245 542 I C 1.768 177.898 176.117 0.020 0.000 1.100 542 I CA 1.378 62.698 61.300 0.034 0.000 1.374 542 I CB -0.440 37.578 38.000 0.030 0.000 1.057 542 I HN 0.231 nan 8.210 nan 0.000 0.413 543 D N 0.221 120.633 120.400 0.020 0.000 2.117 543 D HA -0.206 4.431 4.640 -0.004 0.000 0.197 543 D C 2.211 178.513 176.300 0.003 0.000 0.987 543 D CA 1.234 55.240 54.000 0.010 0.000 0.829 543 D CB -0.587 40.218 40.800 0.008 0.000 0.961 543 D HN 0.393 nan 8.370 nan 0.000 0.460 544 C N 1.079 120.380 119.300 0.002 0.000 2.429 544 C HA -0.002 4.456 4.460 -0.004 0.000 0.277 544 C C 2.892 177.878 174.990 -0.007 0.000 1.262 544 C CA 1.316 60.329 59.018 -0.008 0.000 1.733 544 C CB -1.072 26.659 27.740 -0.016 0.000 2.010 544 C HN 0.332 nan 8.230 nan 0.000 0.483 545 A N 0.364 123.183 122.820 -0.000 0.000 1.908 545 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 545 A C 2.220 179.804 177.584 -0.000 0.000 1.181 545 A CA 2.097 54.135 52.037 0.001 0.000 0.627 545 A CB -0.610 18.395 19.000 0.009 0.000 0.818 545 A HN 0.776 nan 8.150 nan 0.000 0.445 546 K N -0.579 119.822 120.400 0.002 0.000 2.057 546 K HA -0.122 4.196 4.320 -0.004 0.000 0.206 546 K C 2.006 178.604 176.600 -0.003 0.000 1.050 546 K CA 1.523 57.810 56.287 0.001 0.000 0.935 546 K CB -0.174 32.328 32.500 0.002 0.000 0.715 546 K HN 0.615 nan 8.250 nan 0.000 0.439 547 E N 0.531 120.728 120.200 -0.005 0.000 2.110 547 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 547 E C 1.821 178.414 176.600 -0.011 0.000 0.988 547 E CA 0.912 57.307 56.400 -0.008 0.000 0.804 547 E CB 0.164 29.858 29.700 -0.009 0.000 0.745 547 E HN 0.196 nan 8.360 nan 0.000 0.458 548 Q N -0.798 118.994 119.800 -0.013 0.000 2.403 548 Q HA 0.077 4.415 4.340 -0.004 0.000 0.203 548 Q C 0.893 176.884 176.000 -0.014 0.000 0.932 548 Q CA 0.707 56.500 55.803 -0.018 0.000 0.945 548 Q CB 1.191 29.914 28.738 -0.024 0.000 1.045 548 Q HN 0.399 nan 8.270 nan 0.000 0.511 549 G N 1.436 110.230 108.800 -0.009 0.000 2.198 549 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.257 549 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.257 549 G C 0.074 174.972 174.900 -0.004 0.000 1.042 549 G CA 0.013 45.109 45.100 -0.006 0.000 0.791 549 G HN 0.282 nan 8.290 nan 0.000 0.502 550 L N 0.036 121.258 121.223 -0.003 0.000 2.461 550 L HA 0.292 4.630 4.340 -0.004 0.000 0.272 550 L C 0.510 177.385 176.870 0.007 0.000 1.197 550 L CA -0.220 54.622 54.840 0.002 0.000 0.836 550 L CB 0.577 42.639 42.059 0.004 0.000 1.105 550 L HN 0.168 nan 8.230 nan 0.000 0.477 551 D N 3.928 124.334 120.400 0.010 0.000 2.467 551 D HA 0.307 4.945 4.640 -0.004 0.000 0.220 551 D C -0.766 175.547 176.300 0.021 0.000 1.103 551 D CA -0.193 53.814 54.000 0.013 0.000 0.886 551 D CB 0.366 41.172 40.800 0.010 0.000 1.025 551 D HN 0.265 nan 8.370 nan 0.000 0.514 552 L N 5.711 126.948 121.223 0.024 0.000 2.356 552 L HA 0.315 4.653 4.340 -0.004 0.000 0.264 552 L C -1.580 175.309 176.870 0.031 0.000 1.029 552 L CA -1.843 53.018 54.840 0.036 0.000 0.897 552 L CB 1.819 43.901 42.059 0.039 0.000 1.256 552 L HN 0.101 nan 8.230 nan 0.000 0.444 553 P HA -0.150 nan 4.420 nan 0.000 0.217 553 P C 1.557 178.869 177.300 0.021 0.000 1.148 553 P CA 1.301 64.414 63.100 0.021 0.000 0.828 553 P CB 0.215 31.925 31.700 0.017 0.000 0.783 554 M N -2.446 117.171 119.600 0.029 0.000 2.595 554 M HA 0.095 4.573 4.480 -0.004 0.000 0.248 554 M C 1.647 177.961 176.300 0.023 0.000 1.119 554 M CA 0.913 56.229 55.300 0.026 0.000 1.079 554 M CB -0.530 32.091 32.600 0.035 0.000 1.472 554 M HN 0.066 nan 8.290 nan 0.000 0.501 555 I N -1.069 119.516 120.570 0.025 0.000 3.673 555 I HA -0.049 4.118 4.170 -0.004 0.000 0.281 555 I C 1.955 178.081 176.117 0.014 0.000 1.182 555 I CA 0.911 62.223 61.300 0.019 0.000 1.391 555 I CB 0.059 38.073 38.000 0.024 0.000 1.383 555 I HN 0.176 nan 8.210 nan 0.000 0.456 556 T N -1.412 113.151 114.554 0.015 0.000 3.060 556 T HA 0.534 4.882 4.350 -0.004 0.000 0.249 556 T C 0.846 175.551 174.700 0.009 0.000 1.079 556 T CA 0.284 62.390 62.100 0.010 0.000 1.013 556 T CB 0.506 69.380 68.868 0.010 0.000 0.975 556 T HN 0.530 nan 8.240 nan 0.000 0.518 557 G N 0.000 108.806 108.800 0.010 0.000 5.446 557 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 557 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 557 G CA 0.000 45.104 45.100 0.007 0.000 0.502 557 G HN 0.000 nan 8.290 nan 0.000 0.925