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 2eju_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIEVQEGKAK ILIPKAXXXX DSPVFYNPRM ALNRDIVVVL LNILNPKIVL DATA SEQUENCE DALSATGIRG IRFALETPAE EVWLNDISED AYELMKRNVM LNFDGELRES DATA SEQUENCE KGRAILKGEK TIVINHDDAN RLMAERHRYF HFIDLDPFGS PMEFLDTALR DATA SEQUENCE SAKRRGILGV TATDGAPLcG AHPRACLRKY LAVPLRGELc HEVGTRILVG DATA SEQUENCE VIARYAAKYD LGIDVILAYY KDHYFRAFVK LKDGARKGDE TLEKLGYIYF DATA SEQUENCE DDKTGKFELE QGFLPTRPNA YGPVWLGPLK DEKIVSKMVK EAESLSLARK DATA SEQUENCE KQALKLLKMI DQELDIPLFY DTHAIGRRLK IETKKVEEII SALREQGYEA DATA SEQUENCE TRTHFSPTGI KTSAPYEVFI ETIKR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.846 176.870 -0.040 0.000 1.165 3 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 3 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 4 I N -2.173 118.367 120.570 -0.051 0.000 2.730 4 I HA 0.607 4.776 4.170 -0.000 0.000 0.298 4 I C -0.559 175.513 176.117 -0.074 0.000 1.089 4 I CA -0.755 60.514 61.300 -0.052 0.000 1.041 4 I CB 2.430 40.406 38.000 -0.041 0.000 1.235 4 I HN 0.460 nan 8.210 nan 0.000 0.423 5 E N 3.896 124.056 120.200 -0.067 0.000 2.313 5 E HA 0.470 4.819 4.350 -0.000 0.000 0.276 5 E C -0.859 175.690 176.600 -0.085 0.000 1.031 5 E CA -0.128 56.224 56.400 -0.080 0.000 0.857 5 E CB 2.174 31.836 29.700 -0.063 0.000 1.040 5 E HN 0.591 nan 8.360 nan 0.000 0.408 6 V N 0.549 120.394 119.914 -0.115 0.000 2.971 6 V HA 0.470 4.590 4.120 -0.000 0.000 0.309 6 V C -0.714 175.315 176.094 -0.108 0.000 1.130 6 V CA -1.078 61.156 62.300 -0.109 0.000 0.964 6 V CB 1.946 33.675 31.823 -0.156 0.000 1.029 6 V HN 0.611 nan 8.190 nan 0.000 0.427 7 Q N 1.786 121.548 119.800 -0.064 0.000 2.337 7 Q HA 0.649 4.989 4.340 -0.000 0.000 0.266 7 Q C -1.087 174.901 176.000 -0.019 0.000 1.023 7 Q CA -0.460 55.312 55.803 -0.051 0.000 0.829 7 Q CB 2.240 30.954 28.738 -0.039 0.000 1.306 7 Q HN 0.997 nan 8.270 nan 0.000 0.449 8 E N 3.177 123.368 120.200 -0.014 0.000 2.302 8 E HA 0.451 4.801 4.350 -0.000 0.000 0.263 8 E C -0.184 176.424 176.600 0.014 0.000 0.897 8 E CA 0.185 56.600 56.400 0.025 0.000 0.809 8 E CB 0.853 30.597 29.700 0.074 0.000 1.270 8 E HN 0.950 nan 8.360 nan 0.000 0.410 9 G N 4.477 113.286 108.800 0.014 0.000 2.550 9 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.277 9 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.277 9 G C 0.482 175.378 174.900 -0.006 0.000 1.190 9 G CA 0.364 45.471 45.100 0.012 0.000 0.971 9 G HN 0.593 nan 8.290 nan 0.000 0.559 10 K N 1.274 121.669 120.400 -0.008 0.000 2.487 10 K HA 0.473 4.792 4.320 -0.000 0.000 0.192 10 K C 1.088 177.653 176.600 -0.057 0.000 1.027 10 K CA 0.588 56.856 56.287 -0.031 0.000 1.054 10 K CB 0.246 32.730 32.500 -0.027 0.000 0.824 10 K HN 0.772 nan 8.250 nan 0.000 0.510 11 A N 1.748 124.541 122.820 -0.045 0.000 2.306 11 A HA 0.344 4.664 4.320 -0.000 0.000 0.314 11 A C -0.670 176.867 177.584 -0.078 0.000 1.164 11 A CA -0.489 51.507 52.037 -0.068 0.000 0.822 11 A CB 0.503 19.477 19.000 -0.044 0.000 1.130 11 A HN 0.072 nan 8.150 nan 0.000 0.496 12 K N 2.253 122.594 120.400 -0.098 0.000 2.425 12 K HA 0.551 4.871 4.320 -0.000 0.000 0.259 12 K C -0.812 175.721 176.600 -0.111 0.000 0.978 12 K CA -0.060 56.167 56.287 -0.099 0.000 0.883 12 K CB 1.431 33.876 32.500 -0.093 0.000 1.110 12 K HN 0.752 nan 8.250 nan 0.000 0.436 13 I N -0.364 120.123 120.570 -0.139 0.000 3.002 13 I HA 0.549 4.719 4.170 -0.000 0.000 0.310 13 I C -1.134 174.881 176.117 -0.170 0.000 1.087 13 I CA -1.430 59.776 61.300 -0.157 0.000 1.017 13 I CB 1.511 39.387 38.000 -0.206 0.000 1.226 13 I HN 0.323 nan 8.210 nan 0.000 0.443 14 L N 4.166 125.298 121.223 -0.151 0.000 2.307 14 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 14 L C -0.370 176.405 176.870 -0.159 0.000 1.023 14 L CA -0.741 54.019 54.840 -0.133 0.000 0.810 14 L CB 1.684 43.687 42.059 -0.094 0.000 1.231 14 L HN 0.590 nan 8.230 nan 0.000 0.423 15 I N 0.925 121.401 120.570 -0.157 0.000 2.646 15 I HA 0.623 4.793 4.170 -0.000 0.000 0.299 15 I C -2.564 173.512 176.117 -0.069 0.000 1.036 15 I CA -2.570 58.645 61.300 -0.142 0.000 1.074 15 I CB 2.334 40.207 38.000 -0.212 0.000 1.258 15 I HN 0.303 nan 8.210 nan 0.000 0.430 16 P HA 0.032 nan 4.420 nan 0.000 0.267 16 P C -1.140 176.156 177.300 -0.005 0.000 1.205 16 P CA -0.037 63.056 63.100 -0.011 0.000 0.765 16 P CB 0.859 32.566 31.700 0.012 0.000 0.828 17 K N 2.610 123.006 120.400 -0.007 0.000 2.276 17 K HA 0.565 4.885 4.320 -0.000 0.000 0.285 17 K C -0.533 176.070 176.600 0.005 0.000 1.062 17 K CA -0.297 55.988 56.287 -0.003 0.000 0.918 17 K CB 0.340 32.835 32.500 -0.008 0.000 1.055 17 K HN 0.626 nan 8.250 nan 0.000 0.477 24 S N 1.418 117.169 115.700 0.086 0.000 2.584 24 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 24 S C -1.049 173.616 174.600 0.109 0.000 1.311 24 S CA -0.869 57.384 58.200 0.088 0.000 1.034 24 S CB 1.585 64.841 63.200 0.092 0.000 0.939 24 S HN 0.053 nan 8.310 nan 0.000 0.513 25 P HA 0.053 nan 4.420 nan 0.000 0.221 25 P C -0.391 176.981 177.300 0.121 0.000 1.150 25 P CA 0.687 63.840 63.100 0.088 0.000 0.800 25 P CB 0.076 31.810 31.700 0.056 0.000 0.787 26 V N 0.658 120.652 119.914 0.134 0.000 2.569 26 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 26 V C -0.503 175.731 176.094 0.232 0.000 1.044 26 V CA -0.992 61.408 62.300 0.168 0.000 0.874 26 V CB 1.753 33.632 31.823 0.094 0.000 1.002 26 V HN -0.069 nan 8.190 nan 0.000 0.424 27 F N 5.740 125.800 119.950 0.185 0.000 2.484 27 F HA 0.547 5.074 4.527 -0.000 0.000 0.360 27 F C -0.680 175.250 175.800 0.216 0.000 1.101 27 F CA 0.273 58.412 58.000 0.231 0.000 1.251 27 F CB 0.426 39.687 39.000 0.434 0.000 1.132 27 F HN 0.575 nan 8.300 nan 0.000 0.570 28 Y N 6.405 126.242 120.300 -0.770 0.000 2.399 28 Y HA 0.310 4.860 4.550 -0.000 0.000 0.327 28 Y C -1.783 173.662 175.900 -0.759 0.000 1.111 28 Y CA -1.316 56.451 58.100 -0.555 0.000 1.047 28 Y CB 0.852 39.160 38.460 -0.252 0.000 1.259 28 Y HN 0.624 nan 8.280 nan 0.000 0.434 29 N N 8.261 126.193 118.700 -1.280 0.000 2.483 29 N HA 0.404 5.144 4.740 -0.000 0.000 0.267 29 N C -2.313 172.650 175.510 -0.911 0.000 0.998 29 N CA -2.502 50.024 53.050 -0.873 0.000 0.918 29 N CB 2.442 40.727 38.487 -0.337 0.000 1.215 29 N HN 0.425 nan 8.380 nan 0.000 0.500 30 P HA -0.084 nan 4.420 nan 0.000 0.220 30 P C 0.699 177.889 177.300 -0.184 0.000 1.148 30 P CA 0.826 63.699 63.100 -0.378 0.000 0.803 30 P CB 0.580 32.219 31.700 -0.102 0.000 0.782 31 R N -0.927 119.482 120.500 -0.153 0.000 2.241 31 R HA 0.070 4.410 4.340 -0.000 0.000 0.224 31 R C 1.845 178.124 176.300 -0.035 0.000 1.101 31 R CA 0.801 56.869 56.100 -0.053 0.000 0.995 31 R CB -0.405 29.889 30.300 -0.011 0.000 0.870 31 R HN 0.192 nan 8.270 nan 0.000 0.463 32 M N -0.369 119.167 119.600 -0.106 0.000 2.494 32 M HA 0.156 4.636 4.480 -0.000 0.000 0.232 32 M C 1.653 177.925 176.300 -0.048 0.000 1.137 32 M CA 0.117 55.361 55.300 -0.093 0.000 1.012 32 M CB 0.081 32.597 32.600 -0.139 0.000 1.567 32 M HN 0.100 nan 8.290 nan 0.000 0.486 33 A N 0.513 123.314 122.820 -0.031 0.000 1.969 33 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 33 A C 2.096 179.708 177.584 0.046 0.000 1.169 33 A CA 1.130 53.179 52.037 0.021 0.000 0.635 33 A CB -0.526 18.493 19.000 0.032 0.000 0.810 33 A HN 0.430 nan 8.150 nan 0.000 0.445 34 L N 0.772 122.026 121.223 0.051 0.000 2.046 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 34 L C 2.097 179.042 176.870 0.125 0.000 1.077 34 L CA 2.408 57.292 54.840 0.073 0.000 0.747 34 L CB -0.847 41.258 42.059 0.078 0.000 0.896 34 L HN 0.527 nan 8.230 nan 0.000 0.432 35 N N 0.047 118.838 118.700 0.152 0.000 2.069 35 N HA -0.270 4.470 4.740 -0.000 0.000 0.191 35 N C 2.109 177.737 175.510 0.197 0.000 1.031 35 N CA 1.706 54.880 53.050 0.206 0.000 0.852 35 N CB -0.055 38.430 38.487 -0.003 0.000 1.018 35 N HN 0.276 nan 8.380 nan 0.000 0.423 36 R N 0.795 121.371 120.500 0.127 0.000 2.091 36 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 36 R C 1.797 178.199 176.300 0.169 0.000 1.136 36 R CA 1.660 57.850 56.100 0.149 0.000 0.959 36 R CB -0.271 30.078 30.300 0.083 0.000 0.856 36 R HN 0.327 nan 8.270 nan 0.000 0.437 37 D N 0.043 120.512 120.400 0.116 0.000 2.104 37 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 37 D C 1.862 178.204 176.300 0.071 0.000 0.994 37 D CA 1.142 55.191 54.000 0.081 0.000 0.830 37 D CB -0.110 40.716 40.800 0.043 0.000 0.959 37 D HN 0.127 nan 8.370 nan 0.000 0.452 38 I N 0.890 121.514 120.570 0.091 0.000 2.127 38 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 38 I C 2.703 178.831 176.117 0.018 0.000 1.075 38 I CA 0.790 62.120 61.300 0.050 0.000 1.334 38 I CB -1.368 36.722 38.000 0.150 0.000 1.040 38 I HN -0.049 nan 8.210 nan 0.000 0.405 39 V N 0.554 120.579 119.914 0.186 0.000 2.407 39 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 39 V C 2.600 178.691 176.094 -0.004 0.000 1.055 39 V CA 1.530 63.914 62.300 0.140 0.000 1.049 39 V CB -0.126 32.013 31.823 0.526 0.000 0.662 39 V HN 0.187 nan 8.190 nan 0.000 0.455 40 V N -0.164 119.821 119.914 0.118 0.000 2.332 40 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 40 V C 2.525 178.590 176.094 -0.049 0.000 1.055 40 V CA 2.229 64.574 62.300 0.075 0.000 1.038 40 V CB -0.389 31.514 31.823 0.132 0.000 0.651 40 V HN 0.479 nan 8.190 nan 0.000 0.450 41 V N -0.418 119.457 119.914 -0.065 0.000 2.295 41 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 41 V C 2.357 178.347 176.094 -0.174 0.000 1.049 41 V CA 2.118 64.355 62.300 -0.105 0.000 1.024 41 V CB -0.589 31.171 31.823 -0.105 0.000 0.648 41 V HN 0.520 nan 8.190 nan 0.000 0.447 42 L N -0.495 120.573 121.223 -0.260 0.000 2.046 42 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 42 L C 2.128 178.796 176.870 -0.338 0.000 1.077 42 L CA 1.895 56.522 54.840 -0.356 0.000 0.747 42 L CB -0.632 41.065 42.059 -0.604 0.000 0.896 42 L HN 0.174 nan 8.230 nan 0.000 0.432 43 L N -0.016 120.986 121.223 -0.368 0.000 2.265 43 L HA -0.150 4.189 4.340 -0.000 0.000 0.215 43 L C 2.135 178.871 176.870 -0.224 0.000 1.117 43 L CA 1.278 55.897 54.840 -0.368 0.000 0.782 43 L CB -1.186 40.605 42.059 -0.447 0.000 0.914 43 L HN 0.404 nan 8.230 nan 0.000 0.441 44 N N -0.836 117.762 118.700 -0.169 0.000 2.515 44 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 44 N C 1.395 176.838 175.510 -0.112 0.000 1.109 44 N CA 0.625 53.607 53.050 -0.113 0.000 0.903 44 N CB 0.501 38.939 38.487 -0.082 0.000 0.969 44 N HN 0.285 nan 8.380 nan 0.000 0.450 45 I N -0.363 120.123 120.570 -0.141 0.000 2.899 45 I HA -0.012 4.157 4.170 -0.000 0.000 0.257 45 I C 1.706 177.749 176.117 -0.123 0.000 1.115 45 I CA 0.401 61.627 61.300 -0.123 0.000 1.451 45 I CB -0.686 37.233 38.000 -0.134 0.000 1.251 45 I HN -0.045 nan 8.210 nan 0.000 0.456 46 L N 0.979 122.107 121.223 -0.157 0.000 2.313 46 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 46 L C 0.311 177.099 176.870 -0.136 0.000 1.119 46 L CA 0.834 55.589 54.840 -0.143 0.000 0.809 46 L CB -1.234 40.723 42.059 -0.169 0.000 0.933 46 L HN 0.388 nan 8.230 nan 0.000 0.449 47 N N -1.237 117.374 118.700 -0.148 0.000 2.740 47 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 47 N C -2.245 173.187 175.510 -0.131 0.000 1.062 47 N CA 0.082 53.056 53.050 -0.126 0.000 0.704 47 N CB -1.349 37.077 38.487 -0.102 0.000 0.968 47 N HN 0.338 nan 8.380 nan 0.000 0.547 48 P HA -0.042 nan 4.420 nan 0.000 0.268 48 P C 0.344 177.631 177.300 -0.023 0.000 1.204 48 P CA 0.169 63.229 63.100 -0.067 0.000 0.768 48 P CB 1.407 33.137 31.700 0.050 0.000 0.842 49 K N 2.999 123.362 120.400 -0.063 0.000 2.044 49 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 49 K C 0.551 177.288 176.600 0.229 0.000 1.045 49 K CA 0.771 57.093 56.287 0.059 0.000 0.951 49 K CB 0.079 32.566 32.500 -0.022 0.000 0.738 49 K HN 0.479 nan 8.250 nan 0.000 0.443 50 I N 3.270 124.096 120.570 0.426 0.000 2.312 50 I HA 0.148 4.317 4.170 -0.000 0.000 0.290 50 I C -0.358 175.998 176.117 0.398 0.000 1.008 50 I CA -0.981 60.487 61.300 0.280 0.000 1.226 50 I CB 1.630 39.554 38.000 -0.126 0.000 1.371 50 I HN -0.089 nan 8.210 nan 0.000 0.468 51 V N 4.873 125.067 119.914 0.467 0.000 3.001 51 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 51 V C -1.211 175.039 176.094 0.259 0.000 1.099 51 V CA -0.931 61.604 62.300 0.391 0.000 0.989 51 V CB 2.322 34.359 31.823 0.357 0.000 1.040 51 V HN 0.570 nan 8.190 nan 0.000 0.434 52 L N 2.379 123.501 121.223 -0.168 0.000 2.381 52 L HA 0.778 5.118 4.340 -0.000 0.000 0.274 52 L C -1.058 175.715 176.870 -0.162 0.000 0.988 52 L CA 0.033 54.636 54.840 -0.395 0.000 0.824 52 L CB 1.712 42.977 42.059 -1.323 0.000 1.263 52 L HN 0.952 nan 8.230 nan 0.000 0.410 53 D N 3.843 124.234 120.400 -0.015 0.000 2.485 53 D HA 0.446 5.086 4.640 -0.000 0.000 0.229 53 D C 0.830 177.059 176.300 -0.117 0.000 1.101 53 D CA 0.282 54.262 54.000 -0.034 0.000 0.906 53 D CB 1.630 42.402 40.800 -0.047 0.000 1.019 53 D HN 0.700 nan 8.370 nan 0.000 0.516 54 A N 3.343 126.037 122.820 -0.209 0.000 1.972 54 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 54 A C 0.854 178.280 177.584 -0.263 0.000 1.169 54 A CA 0.904 52.788 52.037 -0.255 0.000 0.635 54 A CB -0.088 18.709 19.000 -0.337 0.000 0.810 54 A HN 0.525 nan 8.150 nan 0.000 0.446 55 L N 0.010 121.076 121.223 -0.261 0.000 2.481 55 L HA 0.238 4.577 4.340 -0.000 0.000 0.255 55 L C 0.944 177.699 176.870 -0.192 0.000 1.192 55 L CA 0.308 54.989 54.840 -0.266 0.000 0.924 55 L CB 1.497 43.326 42.059 -0.383 0.000 1.179 55 L HN 0.206 nan 8.230 nan 0.000 0.491 56 S N -0.063 115.565 115.700 -0.119 0.000 2.496 56 S HA 0.300 4.770 4.470 -0.000 0.000 0.224 56 S C 1.603 176.179 174.600 -0.041 0.000 0.996 56 S CA 0.288 58.439 58.200 -0.082 0.000 0.927 56 S CB 0.242 63.409 63.200 -0.054 0.000 0.774 56 S HN 0.761 nan 8.310 nan 0.000 0.524 57 A N 1.855 124.657 122.820 -0.031 0.000 5.042 57 A HA -0.387 3.932 4.320 -0.000 0.000 0.334 57 A C 2.052 179.658 177.584 0.036 0.000 1.811 57 A CA 3.007 55.061 52.037 0.028 0.000 0.704 57 A CB -2.545 16.508 19.000 0.087 0.000 1.410 57 A HN 1.284 nan 8.150 nan 0.000 0.386 58 T N -2.050 112.531 114.554 0.045 0.000 3.055 58 T HA 0.432 4.782 4.350 -0.000 0.000 0.265 58 T C 2.372 177.055 174.700 -0.029 0.000 1.111 58 T CA 1.853 63.950 62.100 -0.003 0.000 1.118 58 T CB 0.082 68.925 68.868 -0.041 0.000 0.909 58 T HN 2.765 nan 8.240 nan 0.000 0.501 59 G N 0.855 109.643 108.800 -0.020 0.000 2.175 59 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.244 59 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.244 59 G C 0.606 175.474 174.900 -0.053 0.000 0.982 59 G CA 0.242 45.320 45.100 -0.036 0.000 0.641 59 G HN 0.558 nan 8.290 nan 0.000 0.527 60 I N 0.969 121.513 120.570 -0.043 0.000 2.194 60 I HA -0.085 4.085 4.170 -0.000 0.000 0.246 60 I C 2.483 178.538 176.117 -0.105 0.000 1.093 60 I CA 2.886 64.159 61.300 -0.044 0.000 1.355 60 I CB -0.329 37.691 38.000 0.033 0.000 1.046 60 I HN 0.419 nan 8.210 nan 0.000 0.413 61 R N 0.046 120.434 120.500 -0.187 0.000 2.070 61 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 61 R C 2.390 178.229 176.300 -0.769 0.000 1.138 61 R CA 1.770 57.592 56.100 -0.462 0.000 0.936 61 R CB -1.118 28.908 30.300 -0.456 0.000 0.839 61 R HN 0.507 nan 8.270 nan 0.000 0.429 62 G N 0.959 109.460 108.800 -0.498 0.000 2.442 62 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.219 62 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.219 62 G C 1.499 176.385 174.900 -0.023 0.000 1.141 62 G CA 1.002 45.956 45.100 -0.243 0.000 0.763 62 G HN 0.305 nan 8.290 nan 0.000 0.554 63 I N 0.041 120.607 120.570 -0.007 0.000 2.179 63 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 63 I C 3.042 179.253 176.117 0.157 0.000 1.088 63 I CA 1.063 62.445 61.300 0.137 0.000 1.357 63 I CB -0.204 37.852 38.000 0.095 0.000 1.051 63 I HN 0.111 nan 8.210 nan 0.000 0.409 64 R N 0.114 120.645 120.500 0.052 0.000 2.115 64 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 64 R C 2.370 178.835 176.300 0.276 0.000 1.111 64 R CA 1.247 57.415 56.100 0.113 0.000 0.976 64 R CB -0.327 30.011 30.300 0.063 0.000 0.870 64 R HN 0.347 nan 8.270 nan 0.000 0.445 65 F N 0.656 120.684 119.950 0.130 0.000 2.102 65 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 65 F C 2.709 178.590 175.800 0.136 0.000 1.105 65 F CA 0.462 58.541 58.000 0.132 0.000 1.239 65 F CB -0.204 38.894 39.000 0.163 0.000 0.991 65 F HN 0.150 nan 8.300 nan 0.000 0.474 66 A N 0.352 123.395 122.820 0.371 0.000 1.898 66 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 66 A C 2.076 179.871 177.584 0.352 0.000 1.181 66 A CA 1.211 53.434 52.037 0.310 0.000 0.620 66 A CB -0.919 18.230 19.000 0.248 0.000 0.819 66 A HN 0.386 nan 8.150 nan 0.000 0.442 67 L N -1.290 120.135 121.223 0.336 0.000 2.270 67 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 67 L C 1.688 178.634 176.870 0.126 0.000 1.104 67 L CA 1.052 56.009 54.840 0.195 0.000 0.804 67 L CB -0.164 41.934 42.059 0.064 0.000 0.937 67 L HN 0.425 nan 8.230 nan 0.000 0.450 68 E N -1.050 119.235 120.200 0.142 0.000 2.583 68 E HA 0.083 4.433 4.350 -0.000 0.000 0.213 68 E C 0.258 176.907 176.600 0.082 0.000 0.989 68 E CA 0.010 56.469 56.400 0.098 0.000 0.991 68 E CB 0.854 30.610 29.700 0.093 0.000 1.040 68 E HN 0.359 nan 8.360 nan 0.000 0.481 69 T N -3.062 111.549 114.554 0.095 0.000 2.865 69 T HA 0.332 4.681 4.350 -0.000 0.000 0.294 69 T C -2.566 172.155 174.700 0.034 0.000 1.119 69 T CA -2.060 60.062 62.100 0.036 0.000 1.007 69 T CB 1.936 70.800 68.868 -0.008 0.000 1.225 69 T HN -0.352 nan 8.240 nan 0.000 0.515 70 P HA 0.269 nan 4.420 nan 0.000 0.242 70 P C 0.307 177.616 177.300 0.014 0.000 1.197 70 P CA 0.081 63.181 63.100 -0.001 0.000 0.765 70 P CB -0.410 31.271 31.700 -0.032 0.000 0.936 71 A N 0.695 123.533 122.820 0.030 0.000 2.565 71 A HA -0.071 4.249 4.320 -0.000 0.000 0.237 71 A C 1.229 178.865 177.584 0.087 0.000 1.053 71 A CA 0.600 52.678 52.037 0.069 0.000 0.755 71 A CB 0.031 19.098 19.000 0.111 0.000 0.980 71 A HN 0.202 nan 8.150 nan 0.000 0.506 72 E N 0.846 121.101 120.200 0.092 0.000 2.290 72 E HA 0.043 4.393 4.350 -0.000 0.000 0.197 72 E C 0.320 176.981 176.600 0.101 0.000 0.948 72 E CA 0.377 56.825 56.400 0.080 0.000 0.895 72 E CB 0.435 30.172 29.700 0.061 0.000 0.865 72 E HN 0.822 nan 8.360 nan 0.000 0.486 73 E N 1.344 121.645 120.200 0.168 0.000 2.216 73 E HA 0.298 4.648 4.350 -0.000 0.000 0.260 73 E C -1.614 175.202 176.600 0.361 0.000 0.880 73 E CA -0.408 56.131 56.400 0.231 0.000 0.765 73 E CB 1.730 31.612 29.700 0.302 0.000 1.174 73 E HN -0.176 nan 8.360 nan 0.000 0.417 74 V N 4.758 124.839 119.914 0.277 0.000 2.409 74 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 74 V C -0.919 175.373 176.094 0.330 0.000 1.020 74 V CA -0.719 61.793 62.300 0.353 0.000 0.848 74 V CB 0.717 32.684 31.823 0.240 0.000 0.990 74 V HN 0.626 nan 8.190 nan 0.000 0.430 75 W N 5.255 126.672 121.300 0.195 0.000 2.433 75 W HA 0.770 5.430 4.660 -0.000 0.000 0.315 75 W C -0.728 175.824 176.519 0.055 0.000 1.087 75 W CA -0.696 56.736 57.345 0.146 0.000 1.205 75 W CB 1.308 30.905 29.460 0.228 0.000 1.288 75 W HN 0.290 nan 8.180 nan 0.000 0.504 76 L N 3.658 125.007 121.223 0.210 0.000 2.341 76 L HA 0.474 4.813 4.340 -0.000 0.000 0.278 76 L C -0.283 176.666 176.870 0.132 0.000 1.005 76 L CA -0.565 54.343 54.840 0.113 0.000 0.818 76 L CB 1.517 43.609 42.059 0.054 0.000 1.259 76 L HN 0.435 nan 8.230 nan 0.000 0.418 77 N N 1.048 119.795 118.700 0.077 0.000 2.277 77 N HA 0.644 5.384 4.740 -0.000 0.000 0.286 77 N C -2.106 173.421 175.510 0.028 0.000 1.140 77 N CA -0.505 52.593 53.050 0.080 0.000 0.799 77 N CB 2.068 40.588 38.487 0.054 0.000 1.596 77 N HN 0.598 nan 8.380 nan 0.000 0.473 78 D N 2.516 122.962 120.400 0.075 0.000 2.769 78 D HA 0.171 4.811 4.640 -0.000 0.000 0.219 78 D C -0.022 176.361 176.300 0.138 0.000 1.245 78 D CA -0.430 53.604 54.000 0.057 0.000 0.801 78 D CB 1.789 42.630 40.800 0.068 0.000 1.598 78 D HN 0.595 nan 8.370 nan 0.000 0.485 79 I N 1.381 122.009 120.570 0.096 0.000 2.761 79 I HA -0.047 4.122 4.170 -0.000 0.000 0.261 79 I C 0.827 177.101 176.117 0.262 0.000 1.198 79 I CA 0.617 61.995 61.300 0.129 0.000 1.482 79 I CB 0.236 38.276 38.000 0.066 0.000 1.100 79 I HN 0.173 nan 8.210 nan 0.000 0.445 80 S N 0.567 116.384 115.700 0.196 0.000 2.528 80 S HA -0.010 4.460 4.470 -0.000 0.000 0.277 80 S C 1.007 175.634 174.600 0.045 0.000 1.297 80 S CA -0.298 57.995 58.200 0.155 0.000 1.052 80 S CB 1.309 64.578 63.200 0.116 0.000 0.917 80 S HN 0.394 nan 8.310 nan 0.000 0.492 81 E N 3.840 124.022 120.200 -0.030 0.000 2.077 81 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 81 E C 0.985 177.541 176.600 -0.073 0.000 0.989 81 E CA 2.063 58.309 56.400 -0.255 0.000 0.800 81 E CB -0.186 29.459 29.700 -0.091 0.000 0.746 81 E HN 0.795 nan 8.360 nan 0.000 0.452 82 D N -0.182 120.216 120.400 -0.003 0.000 2.117 82 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 82 D C 1.772 178.081 176.300 0.015 0.000 0.987 82 D CA 1.718 55.726 54.000 0.013 0.000 0.829 82 D CB -0.488 40.334 40.800 0.037 0.000 0.961 82 D HN 0.339 nan 8.370 nan 0.000 0.460 83 A N -0.132 122.712 122.820 0.040 0.000 1.873 83 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 83 A C 2.185 179.792 177.584 0.038 0.000 1.186 83 A CA 1.294 53.359 52.037 0.047 0.000 0.616 83 A CB -1.124 17.919 19.000 0.072 0.000 0.823 83 A HN 0.345 nan 8.150 nan 0.000 0.442 84 Y N 0.984 121.224 120.300 -0.101 0.000 2.128 84 Y HA -0.221 4.328 4.550 -0.000 0.000 0.284 84 Y C 2.328 178.171 175.900 -0.096 0.000 1.154 84 Y CA 2.209 60.238 58.100 -0.118 0.000 1.149 84 Y CB -0.161 38.133 38.460 -0.276 0.000 0.976 84 Y HN 0.342 nan 8.280 nan 0.000 0.505 85 E N -0.093 120.009 120.200 -0.164 0.000 2.077 85 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 85 E C 2.216 178.704 176.600 -0.185 0.000 0.989 85 E CA 1.292 57.563 56.400 -0.215 0.000 0.800 85 E CB -0.671 28.978 29.700 -0.086 0.000 0.746 85 E HN 0.488 nan 8.360 nan 0.000 0.452 86 L N 0.337 121.490 121.223 -0.116 0.000 2.109 86 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 86 L C 2.269 179.073 176.870 -0.110 0.000 1.086 86 L CA 1.328 56.112 54.840 -0.093 0.000 0.760 86 L CB -0.364 41.662 42.059 -0.054 0.000 0.910 86 L HN 0.061 nan 8.230 nan 0.000 0.437 87 M N -0.813 118.713 119.600 -0.123 0.000 2.080 87 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 87 M C 2.198 178.410 176.300 -0.147 0.000 1.068 87 M CA 1.914 57.148 55.300 -0.111 0.000 1.109 87 M CB -0.300 32.251 32.600 -0.082 0.000 1.342 87 M HN 0.122 nan 8.290 nan 0.000 0.405 88 K N -0.550 119.696 120.400 -0.257 0.000 2.057 88 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 88 K C 2.113 178.632 176.600 -0.135 0.000 1.049 88 K CA 1.320 57.466 56.287 -0.235 0.000 0.931 88 K CB -0.265 32.022 32.500 -0.354 0.000 0.714 88 K HN 0.263 nan 8.250 nan 0.000 0.440 89 R N 1.068 121.491 120.500 -0.128 0.000 2.073 89 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 89 R C 1.884 178.146 176.300 -0.063 0.000 1.134 89 R CA 1.490 57.539 56.100 -0.086 0.000 0.952 89 R CB -0.021 30.229 30.300 -0.084 0.000 0.850 89 R HN 0.165 nan 8.270 nan 0.000 0.433 90 N N -0.043 118.617 118.700 -0.066 0.000 2.244 90 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 90 N C 1.707 177.216 175.510 -0.003 0.000 1.016 90 N CA 1.028 54.048 53.050 -0.050 0.000 0.866 90 N CB -0.057 38.391 38.487 -0.066 0.000 0.980 90 N HN 0.079 nan 8.380 nan 0.000 0.430 91 V N 1.331 121.258 119.914 0.022 0.000 2.307 91 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 91 V C 2.087 178.282 176.094 0.170 0.000 1.045 91 V CA 1.158 63.536 62.300 0.131 0.000 1.024 91 V CB -0.296 31.562 31.823 0.058 0.000 0.651 91 V HN 0.232 nan 8.190 nan 0.000 0.449 92 M N -0.753 118.884 119.600 0.062 0.000 2.630 92 M HA 0.018 4.497 4.480 -0.000 0.000 0.254 92 M C 1.777 178.088 176.300 0.019 0.000 1.092 92 M CA 1.027 56.358 55.300 0.052 0.000 1.087 92 M CB -1.183 31.420 32.600 0.005 0.000 1.453 92 M HN 0.297 nan 8.290 nan 0.000 0.509 93 L N 0.253 121.472 121.223 -0.006 0.000 2.446 93 L HA 0.084 4.424 4.340 -0.000 0.000 0.219 93 L C 1.381 178.194 176.870 -0.096 0.000 1.116 93 L CA 1.217 56.028 54.840 -0.049 0.000 0.844 93 L CB -0.209 41.815 42.059 -0.059 0.000 0.970 93 L HN 0.268 nan 8.230 nan 0.000 0.457 94 N N -1.919 116.707 118.700 -0.124 0.000 2.181 94 N HA 0.161 4.901 4.740 -0.000 0.000 0.207 94 N C -0.740 174.350 175.510 -0.700 0.000 1.182 94 N CA 0.197 53.014 53.050 -0.387 0.000 0.893 94 N CB 1.104 39.317 38.487 -0.457 0.000 1.032 94 N HN 0.112 nan 8.380 nan 0.000 0.513 95 F N 0.667 120.602 119.950 -0.024 0.000 2.599 95 F HA 0.388 4.914 4.527 -0.001 0.000 0.311 95 F C 0.052 175.839 175.800 -0.022 0.000 1.076 95 F CA -1.034 56.955 58.000 -0.019 0.000 0.937 95 F CB 1.661 40.651 39.000 -0.016 0.000 1.282 95 F HN -0.304 nan 8.300 nan 0.000 0.460 96 D N 0.190 120.691 120.400 0.169 0.000 2.440 96 D HA 0.696 5.335 4.640 -0.000 0.000 0.258 96 D C 0.357 176.705 176.300 0.080 0.000 1.092 96 D CA 0.286 54.338 54.000 0.085 0.000 1.016 96 D CB 1.762 42.592 40.800 0.049 0.000 1.141 96 D HN 0.851 nan 8.370 nan 0.000 0.552 97 G N 0.114 108.939 108.800 0.042 0.000 2.434 97 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.671 97 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.671 97 G C -1.042 173.864 174.900 0.010 0.000 1.280 97 G CA -0.759 44.355 45.100 0.024 0.000 0.975 97 G HN 0.455 nan 8.290 nan 0.000 0.510 98 E N -0.540 119.659 120.200 -0.001 0.000 2.081 98 E HA 0.567 4.916 4.350 -0.000 0.000 0.281 98 E C -0.126 176.462 176.600 -0.020 0.000 0.986 98 E CA -0.724 55.670 56.400 -0.009 0.000 0.796 98 E CB 1.176 30.870 29.700 -0.009 0.000 1.085 98 E HN 0.831 nan 8.360 nan 0.000 0.398 99 L N 5.539 126.748 121.223 -0.023 0.000 2.401 99 L HA 0.290 4.629 4.340 -0.000 0.000 0.283 99 L C -0.157 176.695 176.870 -0.031 0.000 1.151 99 L CA 0.206 55.023 54.840 -0.038 0.000 0.942 99 L CB -0.014 42.019 42.059 -0.044 0.000 1.283 99 L HN 0.476 nan 8.230 nan 0.000 0.442 100 R N 4.068 124.549 120.500 -0.031 0.000 2.296 100 R HA 0.199 4.538 4.340 -0.000 0.000 0.323 100 R C -0.342 175.952 176.300 -0.011 0.000 1.067 100 R CA -0.108 55.980 56.100 -0.019 0.000 0.946 100 R CB 0.416 30.704 30.300 -0.021 0.000 0.991 100 R HN 0.715 nan 8.270 nan 0.000 0.448 101 E N 2.497 122.701 120.200 0.007 0.000 2.195 101 E HA 0.300 4.650 4.350 -0.000 0.000 0.271 101 E C -1.602 175.020 176.600 0.036 0.000 0.923 101 E CA -0.699 55.722 56.400 0.036 0.000 0.790 101 E CB 1.378 31.112 29.700 0.057 0.000 1.155 101 E HN 0.693 nan 8.360 nan 0.000 0.402 102 S N 3.144 118.870 115.700 0.045 0.000 2.652 102 S HA 0.271 4.741 4.470 -0.000 0.000 0.273 102 S C -0.909 173.710 174.600 0.032 0.000 1.172 102 S CA -1.068 57.151 58.200 0.032 0.000 1.009 102 S CB 1.018 64.228 63.200 0.015 0.000 1.094 102 S HN 0.677 nan 8.310 nan 0.000 0.471 103 K N 1.885 122.303 120.400 0.030 0.000 3.419 103 K HA -0.162 4.158 4.320 -0.000 0.000 0.272 103 K C 1.001 177.597 176.600 -0.006 0.000 0.973 103 K CA 0.708 57.003 56.287 0.013 0.000 0.749 103 K CB -1.883 30.617 32.500 0.001 0.000 1.403 103 K HN 2.083 nan 8.250 nan 0.000 0.456 104 G N 0.281 109.081 108.800 0.001 0.000 2.153 104 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 104 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 104 G C -0.101 174.729 174.900 -0.116 0.000 0.994 104 G CA 0.650 45.667 45.100 -0.139 0.000 0.698 104 G HN 0.579 nan 8.290 nan 0.000 0.521 105 R N -0.511 120.034 120.500 0.076 0.000 2.533 105 R HA 0.674 5.014 4.340 -0.000 0.000 0.288 105 R C -0.580 175.792 176.300 0.119 0.000 1.039 105 R CA 0.000 56.164 56.100 0.107 0.000 0.909 105 R CB 1.270 31.584 30.300 0.024 0.000 1.195 105 R HN 0.871 nan 8.270 nan 0.000 0.438 106 A N 5.992 128.883 122.820 0.119 0.000 2.343 106 A HA 0.675 4.995 4.320 -0.000 0.000 0.316 106 A C -0.834 176.709 177.584 -0.068 0.000 1.104 106 A CA -0.753 51.298 52.037 0.024 0.000 0.768 106 A CB 0.840 19.840 19.000 0.001 0.000 1.213 106 A HN 0.680 nan 8.150 nan 0.000 0.456 107 I N 2.410 122.928 120.570 -0.087 0.000 2.498 107 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 107 I C -1.188 174.864 176.117 -0.107 0.000 1.032 107 I CA -0.796 60.422 61.300 -0.135 0.000 1.073 107 I CB 2.056 39.968 38.000 -0.146 0.000 1.251 107 I HN 0.545 nan 8.210 nan 0.000 0.426 108 L N 6.914 128.059 121.223 -0.131 0.000 2.319 108 L HA 0.419 4.758 4.340 -0.000 0.000 0.281 108 L C -0.509 176.296 176.870 -0.109 0.000 1.005 108 L CA -0.223 54.551 54.840 -0.109 0.000 0.828 108 L CB 0.970 42.951 42.059 -0.130 0.000 1.227 108 L HN 0.430 nan 8.230 nan 0.000 0.415 109 K N 4.762 125.120 120.400 -0.070 0.000 2.559 109 K HA 0.433 4.752 4.320 -0.000 0.000 0.236 109 K C 0.305 176.883 176.600 -0.036 0.000 1.185 109 K CA -0.220 56.036 56.287 -0.052 0.000 1.157 109 K CB 0.692 33.172 32.500 -0.033 0.000 1.782 109 K HN 0.867 nan 8.250 nan 0.000 0.419 110 G N 0.472 109.243 108.800 -0.049 0.000 2.695 110 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.213 110 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.213 110 G C 0.651 175.548 174.900 -0.005 0.000 1.406 110 G CA -0.280 44.811 45.100 -0.016 0.000 1.049 110 G HN 0.458 nan 8.290 nan 0.000 0.573 111 E N -0.462 119.751 120.200 0.022 0.000 2.097 111 E HA -0.113 4.236 4.350 -0.000 0.000 0.196 111 E C 0.307 176.918 176.600 0.017 0.000 1.000 111 E CA 1.047 57.465 56.400 0.031 0.000 0.804 111 E CB -0.032 29.704 29.700 0.059 0.000 0.740 111 E HN 0.261 nan 8.360 nan 0.000 0.454 112 K N 0.370 120.764 120.400 -0.010 0.000 2.259 112 K HA 0.286 4.606 4.320 -0.000 0.000 0.252 112 K C -1.113 175.426 176.600 -0.102 0.000 0.936 112 K CA -0.516 55.748 56.287 -0.039 0.000 0.810 112 K CB 2.159 34.632 32.500 -0.046 0.000 1.143 112 K HN -0.150 nan 8.250 nan 0.000 0.427 113 T N 3.071 117.587 114.554 -0.063 0.000 2.744 113 T HA 0.408 4.758 4.350 -0.000 0.000 0.291 113 T C 0.048 174.666 174.700 -0.136 0.000 0.957 113 T CA -0.414 61.632 62.100 -0.090 0.000 1.002 113 T CB 0.177 69.028 68.868 -0.029 0.000 0.919 113 T HN 0.312 nan 8.240 nan 0.000 0.468 114 I N 3.357 123.796 120.570 -0.218 0.000 2.378 114 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 114 I C -0.546 175.402 176.117 -0.282 0.000 0.992 114 I CA -1.062 60.093 61.300 -0.241 0.000 1.154 114 I CB 1.859 39.670 38.000 -0.315 0.000 1.315 114 I HN 0.243 nan 8.210 nan 0.000 0.448 115 V N 7.372 127.060 119.914 -0.377 0.000 2.378 115 V HA 0.440 4.560 4.120 -0.000 0.000 0.288 115 V C -0.017 175.929 176.094 -0.247 0.000 1.016 115 V CA -0.441 61.546 62.300 -0.521 0.000 0.840 115 V CB 1.607 32.608 31.823 -1.370 0.000 0.994 115 V HN 0.479 nan 8.190 nan 0.000 0.431 116 I N 4.392 124.898 120.570 -0.107 0.000 2.312 116 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 116 I C -0.151 176.101 176.117 0.224 0.000 1.008 116 I CA -0.212 61.123 61.300 0.059 0.000 1.226 116 I CB 1.357 39.362 38.000 0.008 0.000 1.371 116 I HN 0.551 nan 8.210 nan 0.000 0.468 117 N N 4.103 122.953 118.700 0.250 0.000 2.319 117 N HA 0.291 5.031 4.740 -0.000 0.000 0.305 117 N C -1.062 174.546 175.510 0.162 0.000 1.103 117 N CA -0.582 52.589 53.050 0.202 0.000 0.815 117 N CB 1.474 40.085 38.487 0.207 0.000 1.288 117 N HN 0.565 nan 8.380 nan 0.000 0.493 118 H N 2.581 121.485 119.070 -0.277 0.000 2.718 118 H HA 0.394 4.950 4.556 -0.000 0.000 0.295 118 H C -1.503 173.705 175.328 -0.200 0.000 1.051 118 H CA -0.428 55.381 56.048 -0.398 0.000 1.260 118 H CB 0.503 29.644 29.762 -1.035 0.000 1.403 118 H HN 0.575 nan 8.280 nan 0.000 0.488 119 D N 2.659 122.974 120.400 -0.141 0.000 2.890 119 D HA -0.017 4.622 4.640 -0.000 0.000 0.306 119 D C -1.441 174.818 176.300 -0.069 0.000 1.280 119 D CA -0.613 53.274 54.000 -0.189 0.000 0.742 119 D CB 1.331 42.056 40.800 -0.125 0.000 1.266 119 D HN 0.543 nan 8.370 nan 0.000 0.433 120 D N 0.162 120.532 120.400 -0.050 0.000 2.425 120 D HA 0.390 5.030 4.640 -0.000 0.000 0.247 120 D C 0.925 177.230 176.300 0.009 0.000 1.147 120 D CA 0.449 54.457 54.000 0.013 0.000 0.879 120 D CB 1.540 42.364 40.800 0.040 0.000 1.179 120 D HN 0.420 nan 8.370 nan 0.000 0.456 121 A N 4.929 127.732 122.820 -0.027 0.000 1.940 121 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 121 A C 1.930 179.528 177.584 0.024 0.000 1.176 121 A CA 1.160 53.140 52.037 -0.096 0.000 0.631 121 A CB -0.344 18.422 19.000 -0.389 0.000 0.814 121 A HN 0.677 nan 8.150 nan 0.000 0.446 122 N N -0.600 118.196 118.700 0.161 0.000 2.166 122 N HA -0.148 4.591 4.740 -0.000 0.000 0.186 122 N C 1.867 177.418 175.510 0.068 0.000 1.019 122 N CA 1.405 54.545 53.050 0.150 0.000 0.856 122 N CB -0.376 38.208 38.487 0.163 0.000 0.993 122 N HN 0.665 nan 8.380 nan 0.000 0.426 123 R N 0.456 120.984 120.500 0.046 0.000 2.062 123 R HA -0.050 4.289 4.340 -0.000 0.000 0.229 123 R C 2.155 178.463 176.300 0.013 0.000 1.128 123 R CA 0.791 56.902 56.100 0.018 0.000 0.960 123 R CB -0.382 29.918 30.300 0.000 0.000 0.855 123 R HN 0.086 nan 8.270 nan 0.000 0.432 124 L N 0.918 122.150 121.223 0.015 0.000 2.012 124 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 124 L C 2.077 178.952 176.870 0.009 0.000 1.073 124 L CA 1.889 56.745 54.840 0.025 0.000 0.748 124 L CB -0.388 41.701 42.059 0.050 0.000 0.891 124 L HN 0.288 nan 8.230 nan 0.000 0.431 125 M N -1.077 118.528 119.600 0.009 0.000 2.213 125 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 125 M C 2.213 178.533 176.300 0.033 0.000 1.062 125 M CA 1.548 56.864 55.300 0.027 0.000 1.105 125 M CB -0.546 32.058 32.600 0.007 0.000 1.385 125 M HN 0.474 nan 8.290 nan 0.000 0.417 126 A N 0.401 123.238 122.820 0.027 0.000 1.969 126 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 126 A C 1.895 179.480 177.584 0.002 0.000 1.169 126 A CA 1.434 53.486 52.037 0.026 0.000 0.635 126 A CB -0.517 18.493 19.000 0.017 0.000 0.810 126 A HN 0.531 nan 8.150 nan 0.000 0.445 127 E N -0.448 119.740 120.200 -0.020 0.000 2.152 127 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 127 E C 0.342 176.874 176.600 -0.114 0.000 0.983 127 E CA 0.411 56.780 56.400 -0.052 0.000 0.818 127 E CB 0.005 29.680 29.700 -0.041 0.000 0.758 127 E HN 0.247 nan 8.360 nan 0.000 0.467 128 R N 1.720 122.131 120.500 -0.148 0.000 3.436 128 R HA 0.168 4.508 4.340 -0.000 0.000 0.247 128 R C -0.712 175.524 176.300 -0.107 0.000 1.434 128 R CA -0.267 55.647 56.100 -0.309 0.000 1.543 128 R CB -0.449 29.529 30.300 -0.537 0.000 1.289 128 R HN 0.173 nan 8.270 nan 0.000 0.664 129 H N 2.962 121.949 119.070 -0.138 0.000 2.803 129 H HA 0.077 4.633 4.556 -0.001 0.000 0.330 129 H C 0.234 175.521 175.328 -0.068 0.000 1.057 129 H CA 0.219 56.216 56.048 -0.085 0.000 1.458 129 H CB 0.559 30.277 29.762 -0.072 0.000 1.470 129 H HN 0.147 nan 8.280 nan 0.000 0.560 130 R N 3.493 123.677 120.500 -0.526 0.000 3.109 130 R HA -0.285 4.054 4.340 -0.000 0.000 0.241 130 R C -0.631 175.547 176.300 -0.204 0.000 0.882 130 R CA 1.130 57.003 56.100 -0.379 0.000 0.604 130 R CB -2.360 27.690 30.300 -0.416 0.000 1.040 130 R HN 0.848 nan 8.270 nan 0.000 0.480 131 Y N -1.056 119.004 120.300 -0.400 0.000 2.652 131 Y HA 0.275 4.824 4.550 -0.001 0.000 0.275 131 Y C 0.461 175.911 175.900 -0.750 0.000 1.133 131 Y CA -0.044 57.697 58.100 -0.598 0.000 1.246 131 Y CB 0.613 38.589 38.460 -0.807 0.000 1.334 131 Y HN 0.075 nan 8.280 nan 0.000 0.493 132 F N 0.990 120.776 119.950 -0.273 0.000 2.394 132 F HA 0.234 4.761 4.527 -0.001 0.000 0.340 132 F C 1.270 176.889 175.800 -0.302 0.000 1.105 132 F CA -0.375 57.429 58.000 -0.327 0.000 1.124 132 F CB 0.805 39.697 39.000 -0.181 0.000 1.145 132 F HN 0.089 nan 8.300 nan 0.000 0.505 133 H N 2.007 121.142 119.070 0.109 0.000 2.512 133 H HA 0.049 4.605 4.556 -0.001 0.000 0.279 133 H C -0.401 175.056 175.328 0.216 0.000 0.999 133 H CA 0.925 57.030 56.048 0.095 0.000 1.283 133 H CB 0.339 30.132 29.762 0.052 0.000 1.421 133 H HN 0.425 nan 8.280 nan 0.000 0.554 134 F N 0.424 120.466 119.950 0.155 0.000 2.615 134 F HA 0.463 4.990 4.527 -0.001 0.000 0.312 134 F C -1.915 173.895 175.800 0.018 0.000 1.119 134 F CA -1.208 56.834 58.000 0.071 0.000 0.979 134 F CB 1.249 40.256 39.000 0.012 0.000 1.266 134 F HN -0.247 nan 8.300 nan 0.000 0.444 135 I N 4.882 124.908 120.570 -0.907 0.000 2.533 135 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 135 I C -1.473 173.993 176.117 -1.086 0.000 1.056 135 I CA -0.719 60.063 61.300 -0.864 0.000 1.057 135 I CB 1.982 39.695 38.000 -0.478 0.000 1.240 135 I HN 0.448 nan 8.210 nan 0.000 0.423 136 D N 7.516 127.447 120.400 -0.782 0.000 2.381 136 D HA 0.421 5.060 4.640 -0.000 0.000 0.235 136 D C -1.013 175.143 176.300 -0.241 0.000 1.068 136 D CA -0.250 53.519 54.000 -0.386 0.000 0.832 136 D CB 1.434 42.273 40.800 0.064 0.000 1.101 136 D HN 0.355 nan 8.370 nan 0.000 0.515 137 L N 3.664 124.764 121.223 -0.204 0.000 2.264 137 L HA 0.336 4.676 4.340 -0.000 0.000 0.287 137 L C -0.267 176.517 176.870 -0.144 0.000 1.039 137 L CA -0.528 54.203 54.840 -0.182 0.000 0.829 137 L CB 1.208 43.192 42.059 -0.126 0.000 1.211 137 L HN 0.308 nan 8.230 nan 0.000 0.427 138 D N 5.228 125.526 120.400 -0.169 0.000 2.443 138 D HA 0.311 4.951 4.640 -0.000 0.000 0.281 138 D C -2.338 173.839 176.300 -0.205 0.000 1.210 138 D CA -1.165 52.742 54.000 -0.154 0.000 0.875 138 D CB 1.370 42.088 40.800 -0.136 0.000 1.125 138 D HN 0.170 nan 8.370 nan 0.000 0.503 139 P HA 0.340 nan 4.420 nan 0.000 0.301 139 P C -0.539 176.690 177.300 -0.118 0.000 1.309 139 P CA -0.706 62.297 63.100 -0.161 0.000 0.782 139 P CB 0.857 32.588 31.700 0.052 0.000 1.282 140 F N 0.049 119.948 119.950 -0.084 0.000 2.509 140 F HA 0.412 4.939 4.527 -0.001 0.000 0.350 140 F C 1.640 177.412 175.800 -0.047 0.000 1.220 140 F CA 1.169 59.083 58.000 -0.143 0.000 1.151 140 F CB -0.688 38.210 39.000 -0.170 0.000 1.379 140 F HN 0.751 nan 8.300 nan 0.000 0.610 141 G N 1.469 110.367 108.800 0.165 0.000 2.936 141 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.237 141 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.237 141 G C -0.070 174.916 174.900 0.143 0.000 1.403 141 G CA -0.208 44.977 45.100 0.142 0.000 1.011 141 G HN 0.677 nan 8.290 nan 0.000 0.568 142 S N 2.727 118.500 115.700 0.121 0.000 2.562 142 S HA 0.653 5.123 4.470 -0.000 0.000 0.275 142 S C -0.928 173.723 174.600 0.086 0.000 1.281 142 S CA -0.272 57.988 58.200 0.101 0.000 1.045 142 S CB 1.789 64.982 63.200 -0.011 0.000 0.962 142 S HN 0.589 nan 8.310 nan 0.000 0.503 143 P HA 0.161 nan 4.420 nan 0.000 0.267 143 P C 1.104 178.401 177.300 -0.004 0.000 1.289 143 P CA -0.074 63.102 63.100 0.126 0.000 0.866 143 P CB 0.193 31.944 31.700 0.084 0.000 1.309 144 M N 0.383 119.893 119.600 -0.151 0.000 2.267 144 M HA -0.121 4.358 4.480 -0.000 0.000 0.263 144 M C 1.946 178.055 176.300 -0.319 0.000 1.063 144 M CA 1.388 56.518 55.300 -0.283 0.000 1.090 144 M CB -1.481 30.884 32.600 -0.392 0.000 1.392 144 M HN 0.142 nan 8.290 nan 0.000 0.422 145 E N -0.383 119.540 120.200 -0.463 0.000 2.338 145 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 145 E C 0.920 177.067 176.600 -0.755 0.000 1.007 145 E CA 0.864 56.853 56.400 -0.685 0.000 0.849 145 E CB 0.153 29.243 29.700 -1.016 0.000 0.774 145 E HN 0.473 nan 8.360 nan 0.000 0.506 146 F N -0.875 119.029 119.950 -0.077 0.000 2.724 146 F HA 0.127 4.653 4.527 -0.000 0.000 0.306 146 F C 1.481 177.235 175.800 -0.077 0.000 1.100 146 F CA -0.351 57.607 58.000 -0.070 0.000 1.255 146 F CB -0.089 38.861 39.000 -0.083 0.000 1.072 146 F HN 0.018 nan 8.300 nan 0.000 0.589 147 L N 0.971 122.194 121.223 -0.000 0.000 2.012 147 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 147 L C 2.016 178.898 176.870 0.021 0.000 1.073 147 L CA 2.106 56.913 54.840 -0.056 0.000 0.748 147 L CB -0.787 41.124 42.059 -0.245 0.000 0.891 147 L HN 0.115 nan 8.230 nan 0.000 0.431 148 D N -1.783 118.670 120.400 0.088 0.000 2.117 148 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 148 D C 1.916 178.323 176.300 0.179 0.000 0.987 148 D CA 1.734 55.901 54.000 0.278 0.000 0.829 148 D CB 0.016 41.039 40.800 0.372 0.000 0.961 148 D HN 0.405 nan 8.370 nan 0.000 0.460 149 T N -0.483 114.139 114.554 0.113 0.000 2.821 149 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 149 T C 1.948 176.663 174.700 0.025 0.000 1.046 149 T CA 1.225 63.369 62.100 0.072 0.000 1.139 149 T CB -0.438 68.480 68.868 0.083 0.000 0.871 149 T HN 0.247 nan 8.240 nan 0.000 0.454 150 A N 1.306 124.141 122.820 0.024 0.000 1.972 150 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 150 A C 2.164 179.721 177.584 -0.044 0.000 1.169 150 A CA 1.050 53.073 52.037 -0.024 0.000 0.635 150 A CB -0.819 18.157 19.000 -0.041 0.000 0.810 150 A HN 0.489 nan 8.150 nan 0.000 0.446 151 L N -1.594 119.614 121.223 -0.026 0.000 2.551 151 L HA -0.043 4.296 4.340 -0.000 0.000 0.228 151 L C 2.581 179.282 176.870 -0.282 0.000 1.153 151 L CA 0.696 55.498 54.840 -0.062 0.000 0.851 151 L CB -0.195 41.929 42.059 0.108 0.000 0.959 151 L HN 0.353 nan 8.230 nan 0.000 0.451 152 R N -2.148 118.187 120.500 -0.275 0.000 2.250 152 R HA 0.061 4.401 4.340 -0.000 0.000 0.194 152 R C 2.373 178.530 176.300 -0.239 0.000 0.927 152 R CA 0.446 56.341 56.100 -0.341 0.000 1.052 152 R CB 0.305 30.491 30.300 -0.189 0.000 1.055 152 R HN 0.056 nan 8.270 nan 0.000 0.537 153 S N 0.598 116.237 115.700 -0.102 0.000 2.414 153 S HA 0.162 4.632 4.470 -0.000 0.000 0.227 153 S C 0.846 175.452 174.600 0.010 0.000 1.022 153 S CA 0.380 58.572 58.200 -0.013 0.000 0.958 153 S CB 0.084 63.334 63.200 0.083 0.000 0.797 153 S HN 0.343 nan 8.310 nan 0.000 0.493 154 A N 2.147 124.953 122.820 -0.023 0.000 2.366 154 A HA 0.461 4.781 4.320 -0.000 0.000 0.249 154 A C 0.314 177.842 177.584 -0.094 0.000 1.084 154 A CA -0.433 51.598 52.037 -0.009 0.000 0.794 154 A CB 0.253 19.249 19.000 -0.008 0.000 1.034 154 A HN 0.347 nan 8.150 nan 0.000 0.491 155 K N 0.457 120.803 120.400 -0.091 0.000 2.286 155 K HA 0.071 4.391 4.320 -0.000 0.000 0.256 155 K C 1.065 177.629 176.600 -0.060 0.000 0.999 155 K CA -0.043 56.179 56.287 -0.107 0.000 0.908 155 K CB 0.293 32.744 32.500 -0.081 0.000 0.981 155 K HN 0.689 nan 8.250 nan 0.000 0.500 156 R N 1.059 121.526 120.500 -0.054 0.000 2.328 156 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 156 R C 0.900 177.211 176.300 0.018 0.000 1.056 156 R CA 1.014 57.104 56.100 -0.018 0.000 1.016 156 R CB 0.080 30.375 30.300 -0.008 0.000 0.872 156 R HN 0.323 nan 8.270 nan 0.000 0.471 157 R N -0.111 120.405 120.500 0.027 0.000 2.629 157 R HA 0.156 4.495 4.340 -0.000 0.000 0.408 157 R C 0.412 176.756 176.300 0.072 0.000 1.057 157 R CA -0.228 55.902 56.100 0.050 0.000 1.119 157 R CB 1.518 31.847 30.300 0.048 0.000 1.403 157 R HN 0.073 nan 8.270 nan 0.000 0.576 158 G N 0.853 109.694 108.800 0.069 0.000 2.621 158 G HA2 0.396 4.356 3.960 -0.000 0.000 0.271 158 G HA3 0.396 4.356 3.960 -0.000 0.000 0.271 158 G C -0.105 174.873 174.900 0.131 0.000 1.236 158 G CA -0.428 44.738 45.100 0.109 0.000 0.958 158 G HN 0.036 nan 8.290 nan 0.000 0.512 159 I N -0.532 120.162 120.570 0.206 0.000 2.493 159 I HA 0.373 4.542 4.170 -0.000 0.000 0.298 159 I C -0.906 175.397 176.117 0.310 0.000 0.998 159 I CA -0.687 60.780 61.300 0.278 0.000 1.137 159 I CB 2.068 40.282 38.000 0.356 0.000 1.310 159 I HN 0.148 nan 8.210 nan 0.000 0.445 160 L N 4.529 125.898 121.223 0.243 0.000 2.356 160 L HA 0.741 5.080 4.340 -0.000 0.000 0.277 160 L C -0.144 176.828 176.870 0.171 0.000 0.996 160 L CA -0.048 54.855 54.840 0.105 0.000 0.822 160 L CB 1.828 43.897 42.059 0.017 0.000 1.256 160 L HN 0.622 nan 8.230 nan 0.000 0.413 161 G N 4.366 113.211 108.800 0.075 0.000 2.437 161 G HA2 0.601 4.561 3.960 -0.000 0.000 0.315 161 G HA3 0.601 4.561 3.960 -0.000 0.000 0.315 161 G C -1.562 173.210 174.900 -0.214 0.000 1.210 161 G CA -0.343 44.725 45.100 -0.053 0.000 0.943 161 G HN 0.422 nan 8.290 nan 0.000 0.471 162 V N 2.001 121.746 119.914 -0.282 0.000 2.540 162 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 162 V C 0.011 176.001 176.094 -0.174 0.000 1.035 162 V CA -0.665 61.527 62.300 -0.181 0.000 0.873 162 V CB 1.936 33.690 31.823 -0.115 0.000 0.992 162 V HN 0.721 nan 8.190 nan 0.000 0.428 163 T N 3.394 117.885 114.554 -0.105 0.000 2.856 163 T HA 0.765 5.114 4.350 -0.000 0.000 0.283 163 T C -0.227 174.498 174.700 0.041 0.000 1.008 163 T CA -0.406 61.664 62.100 -0.049 0.000 0.997 163 T CB 1.781 70.586 68.868 -0.106 0.000 0.992 163 T HN 0.967 nan 8.240 nan 0.000 0.454 164 A N 1.883 124.788 122.820 0.142 0.000 2.340 164 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 164 A C 0.998 178.756 177.584 0.290 0.000 1.195 164 A CA -0.632 51.523 52.037 0.197 0.000 0.769 164 A CB 0.637 19.733 19.000 0.160 0.000 1.163 164 A HN 0.775 nan 8.150 nan 0.000 0.472 165 T N 0.522 115.204 114.554 0.214 0.000 2.978 165 T HA -0.011 4.338 4.350 -0.000 0.000 0.262 165 T C 0.547 175.402 174.700 0.259 0.000 1.063 165 T CA 1.165 63.401 62.100 0.227 0.000 1.140 165 T CB -0.122 68.827 68.868 0.136 0.000 0.886 165 T HN 0.678 nan 8.240 nan 0.000 0.470 166 D N 1.319 121.855 120.400 0.226 0.000 2.374 166 D HA 0.303 4.943 4.640 -0.000 0.000 0.240 166 D C 1.047 177.492 176.300 0.242 0.000 1.229 166 D CA -0.291 53.831 54.000 0.205 0.000 0.895 166 D CB 0.727 41.628 40.800 0.168 0.000 1.046 166 D HN 0.239 nan 8.370 nan 0.000 0.498 167 G N 2.576 111.562 108.800 0.311 0.000 3.042 167 G HA2 0.126 4.086 3.960 -0.000 0.000 0.212 167 G HA3 0.126 4.086 3.960 -0.000 0.000 0.212 167 G C 1.338 176.342 174.900 0.174 0.000 1.166 167 G CA 0.484 45.835 45.100 0.418 0.000 0.767 167 G HN 0.550 nan 8.290 nan 0.000 0.546 168 A N 2.263 125.117 122.820 0.056 0.000 1.877 168 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 168 A C 0.967 178.487 177.584 -0.105 0.000 1.186 168 A CA 1.851 53.796 52.037 -0.154 0.000 0.620 168 A CB -0.875 17.884 19.000 -0.402 0.000 0.822 168 A HN 0.376 nan 8.150 nan 0.000 0.443 169 P HA -0.050 nan 4.420 nan 0.000 0.218 169 P C 1.530 178.813 177.300 -0.028 0.000 1.152 169 P CA 0.785 63.940 63.100 0.091 0.000 0.826 169 P CB -0.139 31.693 31.700 0.220 0.000 0.790 170 L N -0.931 120.191 121.223 -0.167 0.000 2.201 170 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 170 L C 2.398 179.112 176.870 -0.260 0.000 1.105 170 L CA 1.022 55.614 54.840 -0.414 0.000 0.775 170 L CB -0.673 40.816 42.059 -0.950 0.000 0.913 170 L HN 0.039 nan 8.230 nan 0.000 0.440 171 c N 0.057 118.606 118.600 -0.086 0.000 2.754 171 c HA 0.338 4.908 4.570 -0.000 0.000 0.276 171 c C 1.785 175.824 174.090 -0.085 0.000 1.264 171 c CA 0.448 56.757 56.329 -0.033 0.000 1.700 171 c CB -1.126 41.446 42.510 0.103 0.000 1.885 171 c HN 0.828 nan 8.230 nan 0.000 0.607 172 G N 0.320 109.074 108.800 -0.076 0.000 2.176 172 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 172 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 172 G C 1.055 175.942 174.900 -0.021 0.000 0.979 172 G CA 0.451 45.523 45.100 -0.048 0.000 0.641 172 G HN 0.646 nan 8.290 nan 0.000 0.530 173 A N -0.211 122.572 122.820 -0.062 0.000 1.902 173 A HA 0.148 4.467 4.320 -0.000 0.000 0.217 173 A C 1.181 178.792 177.584 0.044 0.000 1.181 173 A CA 1.757 53.742 52.037 -0.086 0.000 0.623 173 A CB -0.271 18.577 19.000 -0.253 0.000 0.818 173 A HN 0.625 nan 8.150 nan 0.000 0.443 174 H N -0.998 118.090 119.070 0.030 0.000 2.572 174 H HA 0.325 4.880 4.556 -0.001 0.000 0.248 174 H C -2.063 173.285 175.328 0.034 0.000 1.397 174 H CA -2.703 53.363 56.048 0.031 0.000 1.319 174 H CB 0.353 30.137 29.762 0.036 0.000 1.452 174 H HN 0.234 nan 8.280 nan 0.000 0.535 175 P HA -0.177 nan 4.420 nan 0.000 0.214 175 P C 1.857 179.206 177.300 0.082 0.000 1.163 175 P CA 1.083 64.240 63.100 0.095 0.000 0.889 175 P CB 0.630 32.377 31.700 0.078 0.000 0.790 176 R N -0.208 120.330 120.500 0.064 0.000 2.112 176 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 176 R C 2.287 178.610 176.300 0.038 0.000 1.137 176 R CA 2.110 58.231 56.100 0.035 0.000 0.944 176 R CB -1.930 28.375 30.300 0.008 0.000 0.857 176 R HN 0.189 nan 8.270 nan 0.000 0.435 177 A N 0.387 123.239 122.820 0.053 0.000 1.933 177 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 177 A C 2.659 180.291 177.584 0.080 0.000 1.175 177 A CA 1.643 53.712 52.037 0.053 0.000 0.628 177 A CB -1.025 18.025 19.000 0.084 0.000 0.814 177 A HN 0.520 nan 8.150 nan 0.000 0.444 178 C N -1.070 118.310 119.300 0.133 0.000 2.429 178 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 178 C C 2.542 177.620 174.990 0.146 0.000 1.262 178 C CA 1.234 60.373 59.018 0.202 0.000 1.733 178 C CB -1.501 26.325 27.740 0.143 0.000 2.010 178 C HN 0.519 nan 8.230 nan 0.000 0.483 179 L N 1.077 122.350 121.223 0.084 0.000 2.017 179 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 179 L C 2.836 179.724 176.870 0.030 0.000 1.073 179 L CA 1.860 56.734 54.840 0.057 0.000 0.745 179 L CB -0.818 41.264 42.059 0.039 0.000 0.894 179 L HN 0.321 nan 8.230 nan 0.000 0.432 180 R N -0.509 119.994 120.500 0.005 0.000 2.073 180 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 180 R C 2.207 178.456 176.300 -0.084 0.000 1.134 180 R CA 1.453 57.535 56.100 -0.030 0.000 0.952 180 R CB -0.291 29.986 30.300 -0.037 0.000 0.850 180 R HN 0.392 nan 8.270 nan 0.000 0.433 181 K N -0.751 119.551 120.400 -0.163 0.000 2.098 181 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 181 K C 1.292 177.563 176.600 -0.550 0.000 1.051 181 K CA 1.120 57.154 56.287 -0.422 0.000 0.957 181 K CB 0.144 32.243 32.500 -0.668 0.000 0.738 181 K HN 0.188 nan 8.250 nan 0.000 0.447 182 Y N 0.220 120.509 120.300 -0.018 0.000 2.467 182 Y HA 0.323 4.872 4.550 -0.001 0.000 0.250 182 Y C -0.039 175.871 175.900 0.017 0.000 1.155 182 Y CA -0.473 57.615 58.100 -0.020 0.000 1.249 182 Y CB 0.092 38.515 38.460 -0.061 0.000 1.146 182 Y HN -0.109 nan 8.280 nan 0.000 0.524 183 L N 0.261 121.555 121.223 0.118 0.000 3.762 183 L HA -0.272 4.067 4.340 -0.000 0.000 0.460 183 L C -0.097 176.823 176.870 0.084 0.000 1.255 183 L CA 0.662 55.556 54.840 0.091 0.000 0.783 183 L CB -1.764 40.354 42.059 0.099 0.000 1.600 183 L HN 0.295 nan 8.230 nan 0.000 0.862 184 A N -0.647 122.226 122.820 0.088 0.000 2.594 184 A HA 0.786 5.106 4.320 -0.000 0.000 0.295 184 A C -0.598 177.021 177.584 0.057 0.000 1.071 184 A CA -0.490 51.580 52.037 0.055 0.000 0.685 184 A CB 1.733 20.747 19.000 0.022 0.000 1.285 184 A HN -0.038 nan 8.150 nan 0.000 0.405 185 V N 3.869 123.818 119.914 0.058 0.000 2.368 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.266 185 V C -1.886 174.288 176.094 0.133 0.000 1.045 185 V CA -1.027 61.321 62.300 0.080 0.000 0.899 185 V CB 0.806 32.653 31.823 0.038 0.000 1.006 185 V HN 0.789 nan 8.190 nan 0.000 0.470 186 P HA 0.299 nan 4.420 nan 0.000 0.276 186 P C -1.000 176.314 177.300 0.023 0.000 1.244 186 P CA -0.570 62.541 63.100 0.017 0.000 0.801 186 P CB 1.864 33.542 31.700 -0.037 0.000 1.006 187 L N 2.194 123.260 121.223 -0.261 0.000 2.319 187 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 187 L C 0.214 176.813 176.870 -0.451 0.000 1.005 187 L CA -0.714 53.751 54.840 -0.625 0.000 0.828 187 L CB 1.108 42.526 42.059 -1.068 0.000 1.227 187 L HN 0.277 nan 8.230 nan 0.000 0.415 188 R N 2.970 123.267 120.500 -0.339 0.000 2.583 188 R HA 0.825 5.165 4.340 -0.000 0.000 0.268 188 R C 0.235 176.330 176.300 -0.341 0.000 1.101 188 R CA 0.094 56.043 56.100 -0.252 0.000 1.180 188 R CB 0.617 30.840 30.300 -0.128 0.000 1.128 188 R HN 1.017 nan 8.270 nan 0.000 0.568 189 G N 0.282 108.926 108.800 -0.259 0.000 2.466 189 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.316 189 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.316 189 G C 0.461 175.180 174.900 -0.301 0.000 1.270 189 G CA -0.050 44.896 45.100 -0.257 0.000 0.982 189 G HN 0.667 nan 8.290 nan 0.000 0.506 190 E N -0.336 119.722 120.200 -0.237 0.000 2.267 190 E HA -0.101 4.248 4.350 -0.000 0.000 0.197 190 E C 1.982 178.398 176.600 -0.307 0.000 0.998 190 E CA 1.596 57.879 56.400 -0.194 0.000 0.830 190 E CB -0.061 29.622 29.700 -0.029 0.000 0.751 190 E HN 0.362 nan 8.360 nan 0.000 0.491 191 L N 1.326 122.238 121.223 -0.519 0.000 2.607 191 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 191 L C 2.385 178.947 176.870 -0.513 0.000 1.123 191 L CA 0.345 54.792 54.840 -0.654 0.000 0.890 191 L CB -0.303 41.254 42.059 -0.836 0.000 1.103 191 L HN 0.417 nan 8.230 nan 0.000 0.468 192 c N -1.769 116.560 118.600 -0.452 0.000 2.411 192 c HA -0.191 4.378 4.570 -0.000 0.000 0.279 192 c C 2.507 176.489 174.090 -0.181 0.000 1.288 192 c CA 0.749 56.879 56.329 -0.331 0.000 1.764 192 c CB -1.291 41.061 42.510 -0.263 0.000 1.974 192 c HN 0.613 nan 8.230 nan 0.000 0.498 193 H N 0.379 119.259 119.070 -0.317 0.000 2.387 193 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 193 H C 2.417 177.531 175.328 -0.356 0.000 1.090 193 H CA 1.788 57.574 56.048 -0.437 0.000 1.332 193 H CB -0.019 29.319 29.762 -0.706 0.000 1.386 193 H HN 0.673 nan 8.280 nan 0.000 0.516 194 E N 0.575 120.415 120.200 -0.600 0.000 2.086 194 E HA -0.092 4.257 4.350 -0.000 0.000 0.190 194 E C 2.249 178.586 176.600 -0.438 0.000 0.975 194 E CA 0.541 56.318 56.400 -1.038 0.000 0.813 194 E CB 0.285 29.280 29.700 -1.175 0.000 0.768 194 E HN 0.143 nan 8.360 nan 0.000 0.457 195 V N 0.855 120.544 119.914 -0.375 0.000 2.343 195 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 195 V C 2.402 178.355 176.094 -0.234 0.000 1.051 195 V CA 1.978 64.097 62.300 -0.301 0.000 1.036 195 V CB -0.936 30.676 31.823 -0.352 0.000 0.654 195 V HN 0.508 nan 8.190 nan 0.000 0.451 196 G N -0.583 108.092 108.800 -0.208 0.000 2.418 196 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 196 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 196 G C 1.684 176.388 174.900 -0.327 0.000 1.158 196 G CA 1.552 46.425 45.100 -0.377 0.000 0.771 196 G HN 0.478 nan 8.290 nan 0.000 0.545 197 T N 0.366 114.972 114.554 0.085 0.000 2.821 197 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 197 T C 2.462 177.198 174.700 0.061 0.000 1.046 197 T CA 0.931 63.175 62.100 0.239 0.000 1.139 197 T CB -0.090 69.058 68.868 0.467 0.000 0.871 197 T HN 0.249 nan 8.240 nan 0.000 0.454 198 R N 0.142 120.642 120.500 -0.000 0.000 2.148 198 R HA 0.193 4.533 4.340 -0.000 0.000 0.223 198 R C 2.290 178.577 176.300 -0.021 0.000 1.088 198 R CA 0.679 56.801 56.100 0.037 0.000 0.985 198 R CB -0.280 30.024 30.300 0.007 0.000 0.880 198 R HN 0.392 nan 8.270 nan 0.000 0.451 199 I N 0.431 120.921 120.570 -0.134 0.000 2.252 199 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 199 I C 2.171 178.187 176.117 -0.169 0.000 1.102 199 I CA 0.737 61.935 61.300 -0.170 0.000 1.385 199 I CB -0.097 37.735 38.000 -0.279 0.000 1.064 199 I HN 0.137 nan 8.210 nan 0.000 0.414 200 L N 0.415 121.495 121.223 -0.238 0.000 2.017 200 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 200 L C 2.384 179.197 176.870 -0.095 0.000 1.073 200 L CA 1.802 56.528 54.840 -0.189 0.000 0.745 200 L CB -0.450 41.495 42.059 -0.191 0.000 0.894 200 L HN -0.035 nan 8.230 nan 0.000 0.432 201 V N 0.045 119.903 119.914 -0.093 0.000 2.343 201 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 201 V C 2.604 178.619 176.094 -0.133 0.000 1.051 201 V CA 1.753 63.944 62.300 -0.182 0.000 1.036 201 V CB -1.592 30.044 31.823 -0.312 0.000 0.654 201 V HN 0.639 nan 8.190 nan 0.000 0.451 202 G N -0.790 108.019 108.800 0.015 0.000 2.422 202 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 202 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 202 G C 1.760 176.714 174.900 0.090 0.000 1.146 202 G CA 1.124 46.289 45.100 0.107 0.000 0.769 202 G HN 0.385 nan 8.290 nan 0.000 0.547 203 V N 0.735 120.691 119.914 0.070 0.000 2.548 203 V HA -0.016 4.103 4.120 -0.000 0.000 0.249 203 V C 2.684 178.860 176.094 0.137 0.000 1.055 203 V CA 1.230 63.613 62.300 0.139 0.000 1.065 203 V CB -0.227 31.682 31.823 0.143 0.000 0.681 203 V HN 0.449 nan 8.190 nan 0.000 0.462 204 I N 0.356 120.948 120.570 0.037 0.000 2.202 204 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 204 I C 2.725 178.895 176.117 0.087 0.000 1.091 204 I CA 1.463 62.777 61.300 0.023 0.000 1.368 204 I CB -0.713 37.254 38.000 -0.055 0.000 1.058 204 I HN 0.356 nan 8.210 nan 0.000 0.410 205 A N 0.923 123.769 122.820 0.045 0.000 1.908 205 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 205 A C 2.408 180.101 177.584 0.181 0.000 1.181 205 A CA 1.581 53.676 52.037 0.095 0.000 0.627 205 A CB -0.596 18.483 19.000 0.131 0.000 0.818 205 A HN 0.313 nan 8.150 nan 0.000 0.445 206 R N -2.186 118.441 120.500 0.212 0.000 2.081 206 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 206 R C 1.990 178.405 176.300 0.193 0.000 1.131 206 R CA 1.688 57.921 56.100 0.221 0.000 0.960 206 R CB -0.430 30.001 30.300 0.218 0.000 0.856 206 R HN 0.636 nan 8.270 nan 0.000 0.436 207 Y N 0.164 120.508 120.300 0.072 0.000 2.314 207 Y HA -0.075 4.474 4.550 -0.000 0.000 0.293 207 Y C 2.336 178.288 175.900 0.085 0.000 1.129 207 Y CA 1.001 59.140 58.100 0.064 0.000 1.201 207 Y CB -0.256 38.256 38.460 0.087 0.000 0.999 207 Y HN 0.110 nan 8.280 nan 0.000 0.541 208 A N -0.323 122.662 122.820 0.274 0.000 1.968 208 A HA -0.002 4.317 4.320 -0.000 0.000 0.217 208 A C 2.444 180.131 177.584 0.172 0.000 1.169 208 A CA 1.222 53.426 52.037 0.279 0.000 0.638 208 A CB -1.060 18.064 19.000 0.207 0.000 0.812 208 A HN 0.358 nan 8.150 nan 0.000 0.446 209 A N 1.516 124.394 122.820 0.097 0.000 1.927 209 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 209 A C 2.068 179.627 177.584 -0.041 0.000 1.185 209 A CA 2.161 54.227 52.037 0.048 0.000 0.639 209 A CB -0.637 18.397 19.000 0.057 0.000 0.820 209 A HN 0.732 nan 8.150 nan 0.000 0.451 210 K N -1.910 118.377 120.400 -0.188 0.000 2.360 210 K HA -0.139 4.180 4.320 -0.000 0.000 0.201 210 K C 0.730 177.138 176.600 -0.321 0.000 1.046 210 K CA 1.458 57.561 56.287 -0.307 0.000 0.945 210 K CB -0.393 31.835 32.500 -0.454 0.000 0.750 210 K HN 0.515 nan 8.250 nan 0.000 0.464 211 Y N 1.678 122.003 120.300 0.041 0.000 2.461 211 Y HA 0.119 4.669 4.550 -0.000 0.000 0.277 211 Y C -0.461 175.463 175.900 0.040 0.000 1.182 211 Y CA -0.643 57.484 58.100 0.045 0.000 1.276 211 Y CB -0.026 38.467 38.460 0.055 0.000 1.087 211 Y HN 0.120 nan 8.280 nan 0.000 0.519 212 D N 0.623 121.093 120.400 0.117 0.000 2.716 212 D HA -0.182 4.457 4.640 -0.000 0.000 0.239 212 D C -0.825 175.542 176.300 0.111 0.000 1.125 212 D CA 0.720 54.774 54.000 0.090 0.000 0.681 212 D CB -1.312 39.533 40.800 0.076 0.000 1.070 212 D HN 0.308 nan 8.370 nan 0.000 0.432 213 L N -0.549 120.754 121.223 0.133 0.000 2.370 213 L HA 0.779 5.119 4.340 -0.000 0.000 0.266 213 L C 1.212 178.155 176.870 0.121 0.000 1.002 213 L CA -0.735 54.181 54.840 0.128 0.000 0.818 213 L CB 2.280 44.431 42.059 0.155 0.000 1.325 213 L HN 0.079 nan 8.230 nan 0.000 0.418 214 G N 1.412 110.277 108.800 0.110 0.000 3.016 214 G HA2 0.864 4.824 3.960 -0.000 0.000 0.270 214 G HA3 0.864 4.824 3.960 -0.000 0.000 0.270 214 G C -1.121 173.840 174.900 0.101 0.000 1.352 214 G CA -0.601 44.572 45.100 0.122 0.000 1.060 214 G HN 0.678 nan 8.290 nan 0.000 0.538 215 I N -2.953 117.678 120.570 0.101 0.000 2.913 215 I HA 0.636 4.806 4.170 -0.000 0.000 0.302 215 I C -2.098 174.058 176.117 0.066 0.000 1.246 215 I CA -1.055 60.265 61.300 0.033 0.000 1.010 215 I CB 2.988 40.934 38.000 -0.091 0.000 1.259 215 I HN 0.171 nan 8.210 nan 0.000 0.434 216 D N 3.897 124.328 120.400 0.050 0.000 2.505 216 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 216 D C -0.632 175.691 176.300 0.039 0.000 1.082 216 D CA -0.234 53.831 54.000 0.107 0.000 0.839 216 D CB 3.154 44.021 40.800 0.111 0.000 1.317 216 D HN 0.353 nan 8.370 nan 0.000 0.497 217 V N 3.881 123.827 119.914 0.053 0.000 2.488 217 V HA 0.143 4.262 4.120 -0.000 0.000 0.277 217 V C 1.646 177.797 176.094 0.096 0.000 1.046 217 V CA 0.005 62.317 62.300 0.020 0.000 0.986 217 V CB 1.024 32.858 31.823 0.018 0.000 0.989 217 V HN 0.518 nan 8.190 nan 0.000 0.475 218 I N 4.403 125.037 120.570 0.106 0.000 2.429 218 I HA 0.138 4.308 4.170 -0.000 0.000 0.247 218 I C 0.227 176.411 176.117 0.111 0.000 1.099 218 I CA 1.152 62.508 61.300 0.093 0.000 1.422 218 I CB 0.314 38.361 38.000 0.080 0.000 1.112 218 I HN 0.465 nan 8.210 nan 0.000 0.430 219 L N 0.130 121.477 121.223 0.207 0.000 2.705 219 L HA 0.693 5.033 4.340 -0.000 0.000 0.260 219 L C -1.720 175.386 176.870 0.393 0.000 0.921 219 L CA -0.333 54.664 54.840 0.262 0.000 0.948 219 L CB 1.616 43.796 42.059 0.201 0.000 1.427 219 L HN -0.027 nan 8.230 nan 0.000 0.432 220 A N 4.215 127.229 122.820 0.324 0.000 2.408 220 A HA 0.854 5.174 4.320 -0.000 0.000 0.295 220 A C -1.697 176.098 177.584 0.351 0.000 1.040 220 A CA -0.207 51.993 52.037 0.272 0.000 0.707 220 A CB 0.929 20.045 19.000 0.193 0.000 1.235 220 A HN 1.265 nan 8.150 nan 0.000 0.418 221 Y N -0.049 120.358 120.300 0.178 0.000 2.728 221 Y HA 0.806 5.356 4.550 -0.001 0.000 0.330 221 Y C -1.267 174.770 175.900 0.227 0.000 1.234 221 Y CA -1.680 56.494 58.100 0.124 0.000 1.070 221 Y CB 1.023 39.297 38.460 -0.309 0.000 1.300 221 Y HN 0.759 nan 8.280 nan 0.000 0.467 222 Y N 1.793 122.275 120.300 0.303 0.000 2.485 222 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 222 Y C -1.368 174.387 175.900 -0.242 0.000 0.998 222 Y CA -1.294 56.690 58.100 -0.193 0.000 1.059 222 Y CB 2.006 40.381 38.460 -0.141 0.000 1.234 222 Y HN 0.821 nan 8.280 nan 0.000 0.461 223 K N 4.000 123.348 120.400 -1.754 0.000 2.579 223 K HA 0.266 4.586 4.320 -0.000 0.000 0.257 223 K C -1.333 174.356 176.600 -1.517 0.000 0.950 223 K CA -0.275 55.196 56.287 -1.361 0.000 0.862 223 K CB 1.055 33.113 32.500 -0.736 0.000 1.317 223 K HN 0.641 nan 8.250 nan 0.000 0.436 224 D N 4.218 124.031 120.400 -0.979 0.000 2.692 224 D HA -0.225 4.415 4.640 -0.000 0.000 0.233 224 D C -0.644 175.413 176.300 -0.406 0.000 1.172 224 D CA 1.900 55.578 54.000 -0.537 0.000 0.636 224 D CB -0.890 39.806 40.800 -0.173 0.000 1.028 224 D HN 0.785 nan 8.370 nan 0.000 0.419 225 H N -3.017 115.742 119.070 -0.518 0.000 2.936 225 H HA -0.246 4.310 4.556 -0.001 0.000 0.276 225 H C -0.343 174.942 175.328 -0.071 0.000 1.216 225 H CA 1.534 57.507 56.048 -0.124 0.000 1.132 225 H CB -2.580 27.223 29.762 0.068 0.000 1.303 225 H HN 0.599 nan 8.280 nan 0.000 0.370 226 Y N -2.202 117.848 120.300 -0.417 0.000 2.534 226 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 226 Y C -1.391 174.243 175.900 -0.443 0.000 1.031 226 Y CA -2.133 55.854 58.100 -0.188 0.000 1.022 226 Y CB 0.823 39.226 38.460 -0.096 0.000 1.292 226 Y HN -0.143 nan 8.280 nan 0.000 0.459 227 F N 2.988 123.035 119.950 0.162 0.000 2.469 227 F HA 0.763 5.290 4.527 -0.001 0.000 0.332 227 F C 0.140 175.918 175.800 -0.036 0.000 1.103 227 F CA -0.853 57.168 58.000 0.034 0.000 0.979 227 F CB 1.738 40.767 39.000 0.048 0.000 1.137 227 F HN 0.388 nan 8.300 nan 0.000 0.463 228 R N 1.786 122.209 120.500 -0.128 0.000 2.686 228 R HA 0.868 5.208 4.340 -0.000 0.000 0.286 228 R C -1.531 174.604 176.300 -0.276 0.000 0.969 228 R CA -1.133 54.773 56.100 -0.324 0.000 0.898 228 R CB 1.973 31.855 30.300 -0.697 0.000 1.183 228 R HN 0.785 nan 8.270 nan 0.000 0.456 229 A N 3.720 126.357 122.820 -0.305 0.000 2.437 229 A HA 0.682 5.001 4.320 -0.000 0.000 0.293 229 A C -1.579 175.843 177.584 -0.271 0.000 1.038 229 A CA -0.585 51.352 52.037 -0.167 0.000 0.708 229 A CB 0.774 19.716 19.000 -0.096 0.000 1.251 229 A HN 0.497 nan 8.150 nan 0.000 0.409 230 F N 2.231 122.218 119.950 0.062 0.000 2.426 230 F HA 0.572 5.099 4.527 -0.001 0.000 0.348 230 F C 0.416 176.237 175.800 0.036 0.000 1.124 230 F CA -0.570 57.482 58.000 0.086 0.000 1.008 230 F CB 2.310 41.367 39.000 0.095 0.000 1.139 230 F HN 0.539 nan 8.300 nan 0.000 0.452 231 V N 0.449 120.471 119.914 0.180 0.000 2.914 231 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 231 V C -1.015 175.141 176.094 0.103 0.000 1.084 231 V CA -1.206 61.142 62.300 0.079 0.000 0.963 231 V CB 1.974 33.779 31.823 -0.029 0.000 1.025 231 V HN 0.586 nan 8.190 nan 0.000 0.432 232 K N 3.372 123.815 120.400 0.072 0.000 2.265 232 K HA 0.632 4.952 4.320 -0.000 0.000 0.267 232 K C -0.853 175.784 176.600 0.062 0.000 0.994 232 K CA -0.541 55.792 56.287 0.076 0.000 0.860 232 K CB 0.943 33.482 32.500 0.065 0.000 1.099 232 K HN 0.865 nan 8.250 nan 0.000 0.448 233 L N 4.733 125.996 121.223 0.066 0.000 2.416 233 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 233 L C 0.281 177.189 176.870 0.063 0.000 1.161 233 L CA -0.296 54.581 54.840 0.061 0.000 0.845 233 L CB 0.554 42.646 42.059 0.055 0.000 1.119 233 L HN 0.449 nan 8.230 nan 0.000 0.464 234 K N 2.218 122.660 120.400 0.070 0.000 2.274 234 K HA 0.263 4.583 4.320 -0.000 0.000 0.262 234 K C -0.904 175.738 176.600 0.069 0.000 0.961 234 K CA -0.736 55.593 56.287 0.070 0.000 0.833 234 K CB 1.815 34.364 32.500 0.081 0.000 1.102 234 K HN 0.356 nan 8.250 nan 0.000 0.436 235 D N 1.573 122.007 120.400 0.058 0.000 2.365 235 D HA 0.455 5.094 4.640 -0.000 0.000 0.237 235 D C -0.195 176.137 176.300 0.055 0.000 1.190 235 D CA 0.443 54.476 54.000 0.055 0.000 0.867 235 D CB 0.489 41.314 40.800 0.042 0.000 1.050 235 D HN 0.709 nan 8.370 nan 0.000 0.491 236 G N 1.778 110.615 108.800 0.062 0.000 2.277 236 G HA2 0.353 4.313 3.960 -0.000 0.000 0.272 236 G HA3 0.353 4.313 3.960 -0.000 0.000 0.272 236 G C 0.507 175.442 174.900 0.058 0.000 1.692 236 G CA -0.064 45.069 45.100 0.055 0.000 0.926 236 G HN 0.437 nan 8.290 nan 0.000 0.720 237 A N 1.669 124.518 122.820 0.048 0.000 1.873 237 A HA -0.090 4.229 4.320 -0.000 0.000 0.218 237 A C 2.417 180.026 177.584 0.041 0.000 1.193 237 A CA 2.297 54.358 52.037 0.041 0.000 0.629 237 A CB -0.409 18.608 19.000 0.028 0.000 0.826 237 A HN 0.851 nan 8.150 nan 0.000 0.447 238 R N -0.056 120.468 120.500 0.039 0.000 2.105 238 R HA -0.124 4.215 4.340 -0.000 0.000 0.239 238 R C 2.129 178.462 176.300 0.054 0.000 1.135 238 R CA 1.679 57.803 56.100 0.040 0.000 0.967 238 R CB -0.350 29.972 30.300 0.036 0.000 0.861 238 R HN 0.524 nan 8.270 nan 0.000 0.442 239 K N 0.083 120.520 120.400 0.062 0.000 2.148 239 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 239 K C 2.220 178.878 176.600 0.097 0.000 1.050 239 K CA 1.248 57.583 56.287 0.080 0.000 0.942 239 K CB -0.178 32.369 32.500 0.078 0.000 0.724 239 K HN 0.363 nan 8.250 nan 0.000 0.446 240 G N 1.579 110.431 108.800 0.087 0.000 2.394 240 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.215 240 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.215 240 G C 1.007 175.963 174.900 0.094 0.000 1.165 240 G CA 0.744 45.902 45.100 0.096 0.000 0.784 240 G HN 0.159 nan 8.290 nan 0.000 0.535 241 D N 1.006 121.446 120.400 0.066 0.000 2.104 241 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 241 D C 2.407 178.752 176.300 0.076 0.000 0.994 241 D CA 1.073 55.106 54.000 0.054 0.000 0.830 241 D CB -0.305 40.515 40.800 0.033 0.000 0.959 241 D HN 0.453 nan 8.370 nan 0.000 0.452 242 E N -0.008 120.240 120.200 0.080 0.000 2.153 242 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 242 E C 1.984 178.655 176.600 0.119 0.000 0.988 242 E CA 1.058 57.509 56.400 0.084 0.000 0.811 242 E CB -0.032 29.716 29.700 0.080 0.000 0.746 242 E HN 0.207 nan 8.360 nan 0.000 0.466 243 T N 1.390 116.047 114.554 0.173 0.000 2.770 243 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 243 T C 1.926 176.799 174.700 0.288 0.000 1.039 243 T CA 0.663 62.937 62.100 0.291 0.000 1.142 243 T CB -0.122 68.924 68.868 0.296 0.000 0.868 243 T HN 0.094 nan 8.240 nan 0.000 0.435 244 L N 0.889 122.247 121.223 0.224 0.000 2.131 244 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 244 L C 2.504 179.488 176.870 0.191 0.000 1.092 244 L CA 1.261 56.249 54.840 0.247 0.000 0.759 244 L CB -0.594 41.604 42.059 0.232 0.000 0.903 244 L HN 0.359 nan 8.230 nan 0.000 0.435 245 E N 0.187 120.458 120.200 0.118 0.000 2.472 245 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 245 E C 1.421 178.010 176.600 -0.018 0.000 1.046 245 E CA 0.567 57.007 56.400 0.067 0.000 0.871 245 E CB 0.086 29.814 29.700 0.047 0.000 0.806 245 E HN 0.466 nan 8.360 nan 0.000 0.533 246 K N 0.289 120.631 120.400 -0.096 0.000 2.374 246 K HA 0.163 4.482 4.320 -0.000 0.000 0.196 246 K C 0.423 176.787 176.600 -0.393 0.000 1.023 246 K CA -0.091 55.977 56.287 -0.366 0.000 1.103 246 K CB 0.474 32.523 32.500 -0.751 0.000 0.848 246 K HN 0.028 nan 8.250 nan 0.000 0.528 247 L N 0.049 121.196 121.223 -0.127 0.000 2.456 247 L HA 0.377 4.717 4.340 -0.000 0.000 0.257 247 L C 0.750 177.525 176.870 -0.159 0.000 1.162 247 L CA -0.350 54.428 54.840 -0.103 0.000 0.808 247 L CB 1.104 43.150 42.059 -0.022 0.000 1.136 247 L HN 0.158 nan 8.230 nan 0.000 0.466 248 G N -0.507 108.113 108.800 -0.300 0.000 2.490 248 G HA2 0.474 4.433 3.960 -0.000 0.000 0.308 248 G HA3 0.474 4.433 3.960 -0.000 0.000 0.308 248 G C -2.276 172.238 174.900 -0.643 0.000 1.286 248 G CA -0.418 44.521 45.100 -0.269 0.000 0.825 248 G HN 0.292 nan 8.290 nan 0.000 0.479 249 Y N -1.246 118.986 120.300 -0.113 0.000 2.605 249 Y HA 0.771 5.321 4.550 -0.000 0.000 0.343 249 Y C 0.137 175.898 175.900 -0.232 0.000 1.036 249 Y CA -0.838 57.141 58.100 -0.202 0.000 1.065 249 Y CB 2.345 40.627 38.460 -0.298 0.000 1.288 249 Y HN 0.432 nan 8.280 nan 0.000 0.481 250 I N 1.529 122.022 120.570 -0.128 0.000 2.509 250 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 250 I C -1.488 174.569 176.117 -0.100 0.000 1.020 250 I CA -0.889 60.369 61.300 -0.070 0.000 1.088 250 I CB 1.693 39.665 38.000 -0.047 0.000 1.267 250 I HN 0.445 nan 8.210 nan 0.000 0.430 251 Y N 5.051 125.527 120.300 0.294 0.000 2.393 251 Y HA 0.563 5.113 4.550 -0.000 0.000 0.341 251 Y C -0.719 175.406 175.900 0.374 0.000 0.988 251 Y CA -0.740 57.542 58.100 0.303 0.000 1.078 251 Y CB 1.861 40.415 38.460 0.157 0.000 1.203 251 Y HN 0.339 nan 8.280 nan 0.000 0.453 252 F N 3.054 123.215 119.950 0.351 0.000 2.547 252 F HA 0.353 4.880 4.527 -0.000 0.000 0.316 252 F C -1.040 174.840 175.800 0.133 0.000 1.121 252 F CA -1.035 57.071 58.000 0.176 0.000 0.911 252 F CB 1.232 40.248 39.000 0.026 0.000 1.179 252 F HN 0.425 nan 8.300 nan 0.000 0.443 253 D N 4.873 124.962 120.400 -0.518 0.000 2.359 253 D HA 0.143 4.783 4.640 -0.000 0.000 0.230 253 D C 0.455 176.418 176.300 -0.562 0.000 1.118 253 D CA -0.023 53.746 54.000 -0.385 0.000 0.844 253 D CB 1.060 41.657 40.800 -0.338 0.000 1.059 253 D HN 0.557 nan 8.370 nan 0.000 0.493 254 D N 2.933 123.210 120.400 -0.205 0.000 2.263 254 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 254 D C 1.250 177.505 176.300 -0.076 0.000 0.971 254 D CA 0.898 54.862 54.000 -0.061 0.000 0.867 254 D CB 0.423 41.279 40.800 0.093 0.000 0.929 254 D HN 0.504 nan 8.370 nan 0.000 0.492 255 K N -0.416 119.923 120.400 -0.102 0.000 2.365 255 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 255 K C 1.774 178.331 176.600 -0.072 0.000 1.042 255 K CA 1.025 57.275 56.287 -0.062 0.000 0.987 255 K CB 0.447 32.918 32.500 -0.048 0.000 0.779 255 K HN 0.185 nan 8.250 nan 0.000 0.484 256 T N -5.148 109.312 114.554 -0.157 0.000 2.966 256 T HA 0.207 4.556 4.350 -0.000 0.000 0.254 256 T C 1.378 176.003 174.700 -0.125 0.000 0.961 256 T CA 0.444 62.481 62.100 -0.106 0.000 0.915 256 T CB 0.888 69.653 68.868 -0.173 0.000 1.186 256 T HN 0.186 nan 8.240 nan 0.000 0.505 257 G N 1.898 110.464 108.800 -0.391 0.000 2.157 257 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 257 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 257 G C -0.088 174.599 174.900 -0.355 0.000 0.979 257 G CA 0.346 45.235 45.100 -0.351 0.000 0.650 257 G HN 0.867 nan 8.290 nan 0.000 0.529 258 K N 0.427 120.406 120.400 -0.702 0.000 2.249 258 K HA 0.589 4.909 4.320 -0.000 0.000 0.280 258 K C 0.300 176.677 176.600 -0.372 0.000 1.033 258 K CA -0.752 55.043 56.287 -0.820 0.000 0.946 258 K CB 0.180 31.889 32.500 -1.318 0.000 1.005 258 K HN 0.381 nan 8.250 nan 0.000 0.469 259 F N 0.670 120.583 119.950 -0.062 0.000 2.556 259 F HA 0.559 5.086 4.527 -0.000 0.000 0.327 259 F C -0.850 174.991 175.800 0.069 0.000 1.059 259 F CA -1.007 57.035 58.000 0.071 0.000 0.953 259 F CB 1.132 40.204 39.000 0.121 0.000 1.227 259 F HN 0.465 nan 8.300 nan 0.000 0.478 260 E N 2.340 122.802 120.200 0.436 0.000 2.317 260 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 260 E C -1.493 175.360 176.600 0.421 0.000 0.885 260 E CA -0.944 55.666 56.400 0.351 0.000 0.760 260 E CB 3.069 32.925 29.700 0.260 0.000 1.227 260 E HN 0.588 nan 8.360 nan 0.000 0.434 261 L N 1.316 122.734 121.223 0.326 0.000 2.334 261 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 261 L C -0.322 176.688 176.870 0.233 0.000 1.014 261 L CA -0.682 54.298 54.840 0.232 0.000 0.815 261 L CB 1.736 43.889 42.059 0.158 0.000 1.268 261 L HN 0.593 nan 8.230 nan 0.000 0.428 262 E N 2.434 122.764 120.200 0.216 0.000 2.255 262 E HA 0.228 4.578 4.350 -0.000 0.000 0.256 262 E C -1.255 175.448 176.600 0.172 0.000 0.887 262 E CA -0.620 55.921 56.400 0.235 0.000 0.782 262 E CB 1.770 31.701 29.700 0.384 0.000 1.214 262 E HN 0.530 nan 8.360 nan 0.000 0.417 263 Q N 2.712 122.582 119.800 0.116 0.000 2.279 263 Q HA 0.605 4.945 4.340 -0.000 0.000 0.256 263 Q C -0.566 175.505 176.000 0.119 0.000 0.937 263 Q CA 0.280 56.127 55.803 0.073 0.000 0.933 263 Q CB 1.349 30.106 28.738 0.031 0.000 1.189 263 Q HN 0.731 nan 8.270 nan 0.000 0.417 264 G N 2.014 110.900 108.800 0.144 0.000 2.358 264 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.303 264 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.303 264 G C -0.856 174.220 174.900 0.294 0.000 1.537 264 G CA -0.849 44.373 45.100 0.202 0.000 0.928 264 G HN 0.634 nan 8.290 nan 0.000 0.656 265 F N 0.130 120.178 119.950 0.163 0.000 2.216 265 F HA 0.368 4.894 4.527 -0.001 0.000 0.300 265 F C 0.922 176.915 175.800 0.322 0.000 1.085 265 F CA 1.176 59.289 58.000 0.189 0.000 1.326 265 F CB 0.101 39.165 39.000 0.107 0.000 1.027 265 F HN 0.296 nan 8.300 nan 0.000 0.497 266 L N 0.719 122.110 121.223 0.281 0.000 2.370 266 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 266 L C -2.317 174.394 176.870 -0.265 0.000 1.002 266 L CA -2.273 52.554 54.840 -0.020 0.000 0.818 266 L CB 2.045 44.131 42.059 0.045 0.000 1.325 266 L HN -0.256 nan 8.230 nan 0.000 0.418 267 P HA 0.182 nan 4.420 nan 0.000 0.278 267 P C -0.164 177.033 177.300 -0.171 0.000 1.258 267 P CA -0.266 62.507 63.100 -0.545 0.000 0.811 267 P CB 1.409 32.583 31.700 -0.877 0.000 1.063 268 T N -2.605 111.946 114.554 -0.006 0.000 3.145 268 T HA 0.330 4.680 4.350 -0.000 0.000 0.281 268 T C 0.508 175.201 174.700 -0.011 0.000 1.003 268 T CA -0.389 61.706 62.100 -0.008 0.000 0.901 268 T CB 0.086 68.956 68.868 0.004 0.000 1.112 268 T HN 0.343 nan 8.240 nan 0.000 0.535 269 R N 1.429 121.951 120.500 0.036 0.000 2.808 269 R HA 0.585 4.924 4.340 -0.000 0.000 0.272 269 R C -2.938 173.403 176.300 0.069 0.000 0.995 269 R CA -2.169 53.905 56.100 -0.044 0.000 0.917 269 R CB 1.360 31.460 30.300 -0.334 0.000 1.217 269 R HN 0.117 nan 8.270 nan 0.000 0.471 270 P HA 0.028 nan 4.420 nan 0.000 0.272 270 P C -0.729 176.631 177.300 0.099 0.000 1.230 270 P CA -0.140 62.976 63.100 0.027 0.000 0.788 270 P CB 0.401 32.094 31.700 -0.013 0.000 0.949 271 N N -2.655 116.046 118.700 0.002 0.000 2.747 271 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 271 N C 0.038 175.421 175.510 -0.211 0.000 1.107 271 N CA 1.105 54.099 53.050 -0.093 0.000 0.707 271 N CB -1.928 36.564 38.487 0.009 0.000 1.054 271 N HN 0.704 nan 8.380 nan 0.000 0.555 272 A N -0.109 122.585 122.820 -0.210 0.000 2.371 272 A HA 0.554 4.874 4.320 -0.000 0.000 0.257 272 A C -0.255 177.037 177.584 -0.487 0.000 1.089 272 A CA -0.044 51.710 52.037 -0.472 0.000 0.794 272 A CB 0.373 19.109 19.000 -0.439 0.000 1.029 272 A HN 0.226 nan 8.150 nan 0.000 0.488 273 Y N 0.492 120.707 120.300 -0.143 0.000 2.377 273 Y HA 0.608 5.158 4.550 -0.000 0.000 0.339 273 Y C 0.969 176.845 175.900 -0.040 0.000 1.011 273 Y CA 0.743 58.801 58.100 -0.070 0.000 1.093 273 Y CB 2.130 40.519 38.460 -0.118 0.000 1.201 273 Y HN 1.335 nan 8.280 nan 0.000 0.455 274 G N 2.560 111.419 108.800 0.097 0.000 2.270 274 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.268 274 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.268 274 G C -3.197 171.681 174.900 -0.037 0.000 1.312 274 G CA -1.278 43.764 45.100 -0.097 0.000 1.050 274 G HN 0.425 nan 8.290 nan 0.000 0.474 275 P HA 0.467 nan 4.420 nan 0.000 0.269 275 P C 0.074 177.154 177.300 -0.368 0.000 1.215 275 P CA 0.458 63.141 63.100 -0.695 0.000 0.780 275 P CB 1.430 32.750 31.700 -0.634 0.000 0.898 276 V N -0.870 118.816 119.914 -0.381 0.000 3.102 276 V HA 0.511 4.631 4.120 -0.000 0.000 0.312 276 V C -0.699 175.363 176.094 -0.053 0.000 1.135 276 V CA -1.276 60.926 62.300 -0.163 0.000 1.022 276 V CB 2.407 34.132 31.823 -0.163 0.000 1.056 276 V HN 0.706 nan 8.190 nan 0.000 0.436 277 W N 3.348 124.568 121.300 -0.133 0.000 2.304 277 W HA 0.465 5.125 4.660 -0.000 0.000 0.313 277 W C -0.532 175.945 176.519 -0.070 0.000 1.323 277 W CA -0.548 56.753 57.345 -0.073 0.000 1.223 277 W CB 1.385 30.831 29.460 -0.024 0.000 1.237 277 W HN 0.697 nan 8.180 nan 0.000 0.535 278 L N 6.316 127.248 121.223 -0.485 0.000 2.728 278 L HA 0.223 4.563 4.340 -0.000 0.000 0.238 278 L C 1.340 177.893 176.870 -0.528 0.000 1.143 278 L CA -0.146 54.463 54.840 -0.384 0.000 0.937 278 L CB -0.218 41.682 42.059 -0.264 0.000 1.225 278 L HN 0.457 nan 8.230 nan 0.000 0.507 279 G N 0.642 108.743 108.800 -1.165 0.000 2.510 279 G HA2 0.334 4.293 3.960 -0.000 0.000 0.280 279 G HA3 0.334 4.293 3.960 -0.000 0.000 0.280 279 G C -2.471 172.396 174.900 -0.054 0.000 1.386 279 G CA -0.836 43.815 45.100 -0.748 0.000 1.047 279 G HN -0.130 nan 8.290 nan 0.000 0.527 280 P HA 0.135 nan 4.420 nan 0.000 0.272 280 P C 0.217 177.786 177.300 0.448 0.000 1.223 280 P CA -0.070 63.206 63.100 0.293 0.000 0.784 280 P CB 1.358 33.193 31.700 0.225 0.000 0.923 281 L N 0.856 122.278 121.223 0.331 0.000 2.667 281 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 281 L C 1.015 178.027 176.870 0.237 0.000 1.138 281 L CA 0.283 55.316 54.840 0.321 0.000 0.921 281 L CB -0.308 41.974 42.059 0.372 0.000 1.180 281 L HN 0.530 nan 8.230 nan 0.000 0.487 282 K N -1.658 118.860 120.400 0.197 0.000 2.568 282 K HA 0.239 4.559 4.320 -0.000 0.000 0.273 282 K C -1.522 175.146 176.600 0.113 0.000 0.951 282 K CA -0.840 55.528 56.287 0.136 0.000 0.854 282 K CB 1.916 34.473 32.500 0.094 0.000 1.424 282 K HN -0.274 nan 8.250 nan 0.000 0.427 283 D N 2.174 122.621 120.400 0.078 0.000 2.428 283 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 283 D C 0.404 176.724 176.300 0.034 0.000 1.123 283 D CA -0.015 54.021 54.000 0.061 0.000 0.869 283 D CB 1.453 42.279 40.800 0.044 0.000 1.032 283 D HN 0.793 nan 8.370 nan 0.000 0.506 284 E N 3.678 123.902 120.200 0.040 0.000 2.086 284 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 284 E C 1.597 178.200 176.600 0.005 0.000 1.012 284 E CA 1.420 57.834 56.400 0.024 0.000 0.812 284 E CB 0.262 29.981 29.700 0.032 0.000 0.743 284 E HN 0.452 nan 8.360 nan 0.000 0.453 285 K N 0.232 120.635 120.400 0.005 0.000 2.026 285 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 285 K C 2.203 178.789 176.600 -0.023 0.000 1.048 285 K CA 1.616 57.899 56.287 -0.007 0.000 0.929 285 K CB -0.155 32.343 32.500 -0.002 0.000 0.713 285 K HN 0.178 nan 8.250 nan 0.000 0.439 286 I N 0.669 121.223 120.570 -0.026 0.000 2.226 286 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 286 I C 2.190 178.266 176.117 -0.068 0.000 1.100 286 I CA 0.905 62.174 61.300 -0.051 0.000 1.374 286 I CB -0.145 37.822 38.000 -0.055 0.000 1.057 286 I HN 0.008 nan 8.210 nan 0.000 0.413 287 V N -0.158 119.722 119.914 -0.057 0.000 2.490 287 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 287 V C 2.576 178.627 176.094 -0.070 0.000 1.061 287 V CA 2.061 64.316 62.300 -0.075 0.000 1.064 287 V CB -0.416 31.370 31.823 -0.060 0.000 0.670 287 V HN 0.437 nan 8.190 nan 0.000 0.461 288 S N -0.455 115.215 115.700 -0.050 0.000 2.356 288 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 288 S C 2.065 176.634 174.600 -0.052 0.000 1.032 288 S CA 1.617 59.790 58.200 -0.044 0.000 1.005 288 S CB -0.154 63.029 63.200 -0.029 0.000 0.867 288 S HN 0.624 nan 8.310 nan 0.000 0.449 289 K N 0.316 120.683 120.400 -0.054 0.000 2.147 289 K HA -0.005 4.314 4.320 -0.000 0.000 0.205 289 K C 2.236 178.792 176.600 -0.073 0.000 1.049 289 K CA 1.373 57.625 56.287 -0.059 0.000 0.936 289 K CB -0.242 32.222 32.500 -0.060 0.000 0.722 289 K HN 0.434 nan 8.250 nan 0.000 0.446 290 M N 0.433 119.979 119.600 -0.090 0.000 2.117 290 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 290 M C 2.199 178.442 176.300 -0.095 0.000 1.065 290 M CA 1.377 56.612 55.300 -0.108 0.000 1.114 290 M CB -0.288 32.228 32.600 -0.139 0.000 1.361 290 M HN -0.055 nan 8.290 nan 0.000 0.408 291 V N 0.710 120.571 119.914 -0.087 0.000 2.332 291 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 291 V C 2.401 178.457 176.094 -0.063 0.000 1.055 291 V CA 1.602 63.856 62.300 -0.077 0.000 1.038 291 V CB -0.756 31.026 31.823 -0.069 0.000 0.651 291 V HN 0.404 nan 8.190 nan 0.000 0.450 292 K N 0.086 120.452 120.400 -0.056 0.000 2.057 292 K HA -0.187 4.132 4.320 -0.000 0.000 0.206 292 K C 2.088 178.660 176.600 -0.048 0.000 1.050 292 K CA 1.557 57.816 56.287 -0.046 0.000 0.935 292 K CB -0.386 32.089 32.500 -0.041 0.000 0.715 292 K HN 0.492 nan 8.250 nan 0.000 0.439 293 E N 1.345 121.511 120.200 -0.056 0.000 2.051 293 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 293 E C 1.835 178.403 176.600 -0.052 0.000 0.991 293 E CA 1.467 57.834 56.400 -0.056 0.000 0.799 293 E CB -0.273 29.385 29.700 -0.069 0.000 0.748 293 E HN 0.258 nan 8.360 nan 0.000 0.449 294 A N 0.543 123.328 122.820 -0.060 0.000 2.024 294 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 294 A C 1.966 179.525 177.584 -0.042 0.000 1.164 294 A CA 1.786 53.791 52.037 -0.054 0.000 0.643 294 A CB -0.542 18.419 19.000 -0.066 0.000 0.806 294 A HN 0.377 nan 8.150 nan 0.000 0.451 295 E N -0.090 120.085 120.200 -0.041 0.000 2.158 295 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 295 E C 1.768 178.351 176.600 -0.028 0.000 0.982 295 E CA 1.103 57.483 56.400 -0.034 0.000 0.823 295 E CB -0.069 29.611 29.700 -0.033 0.000 0.766 295 E HN 0.738 nan 8.360 nan 0.000 0.468 296 S N -0.011 115.671 115.700 -0.029 0.000 2.597 296 S HA 0.212 4.681 4.470 -0.000 0.000 0.224 296 S C 0.435 175.022 174.600 -0.022 0.000 0.955 296 S CA -0.314 57.871 58.200 -0.024 0.000 0.933 296 S CB -0.005 63.180 63.200 -0.025 0.000 0.788 296 S HN -0.017 nan 8.310 nan 0.000 0.488 297 L N 0.993 122.203 121.223 -0.023 0.000 2.333 297 L HA 0.524 4.863 4.340 -0.000 0.000 0.269 297 L C -0.399 176.463 176.870 -0.014 0.000 1.010 297 L CA -0.823 54.006 54.840 -0.018 0.000 0.818 297 L CB 2.122 44.170 42.059 -0.019 0.000 1.306 297 L HN 0.009 nan 8.230 nan 0.000 0.430 298 S N 2.993 118.688 115.700 -0.008 0.000 2.473 298 S HA 0.501 4.970 4.470 -0.000 0.000 0.312 298 S C -0.128 174.472 174.600 -0.000 0.000 1.087 298 S CA -0.493 57.703 58.200 -0.006 0.000 1.077 298 S CB -0.134 63.062 63.200 -0.007 0.000 1.065 298 S HN 0.275 nan 8.310 nan 0.000 0.510 299 L N 1.503 122.725 121.223 -0.002 0.000 2.376 299 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 299 L C 1.512 178.387 176.870 0.008 0.000 1.035 299 L CA -0.806 54.037 54.840 0.006 0.000 0.800 299 L CB 0.627 42.685 42.059 -0.000 0.000 1.290 299 L HN 0.593 nan 8.230 nan 0.000 0.462 300 A N 0.310 123.140 122.820 0.017 0.000 1.930 300 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 300 A C 1.033 178.625 177.584 0.013 0.000 1.176 300 A CA 0.997 53.045 52.037 0.019 0.000 0.632 300 A CB 0.022 19.043 19.000 0.034 0.000 0.819 300 A HN 0.591 nan 8.150 nan 0.000 0.445 301 R N -0.563 119.943 120.500 0.010 0.000 2.738 301 R HA 0.240 4.579 4.340 -0.000 0.000 0.280 301 R C 0.305 176.601 176.300 -0.008 0.000 1.456 301 R CA -0.150 55.952 56.100 0.002 0.000 1.612 301 R CB 0.125 30.428 30.300 0.006 0.000 1.286 301 R HN 0.545 nan 8.270 nan 0.000 0.660 302 K N 1.832 122.225 120.400 -0.010 0.000 2.059 302 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 302 K C 1.858 178.442 176.600 -0.026 0.000 1.050 302 K CA 1.934 58.210 56.287 -0.019 0.000 0.927 302 K CB 0.320 32.810 32.500 -0.017 0.000 0.714 302 K HN 0.109 nan 8.250 nan 0.000 0.447 303 K N 0.809 121.195 120.400 -0.023 0.000 2.009 303 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 303 K C 1.956 178.535 176.600 -0.034 0.000 1.049 303 K CA 1.821 58.093 56.287 -0.026 0.000 0.929 303 K CB -0.762 31.726 32.500 -0.020 0.000 0.714 303 K HN 0.389 nan 8.250 nan 0.000 0.440 304 Q N 0.539 120.321 119.800 -0.031 0.000 2.124 304 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 304 Q C 2.323 178.287 176.000 -0.059 0.000 0.977 304 Q CA 1.618 57.397 55.803 -0.039 0.000 0.850 304 Q CB -0.267 28.455 28.738 -0.026 0.000 0.901 304 Q HN 0.554 nan 8.270 nan 0.000 0.429 305 A N 0.827 123.615 122.820 -0.053 0.000 1.877 305 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 305 A C 2.039 179.564 177.584 -0.097 0.000 1.186 305 A CA 1.156 53.149 52.037 -0.074 0.000 0.620 305 A CB -0.714 18.255 19.000 -0.052 0.000 0.822 305 A HN 0.304 nan 8.150 nan 0.000 0.443 306 L N -0.820 120.358 121.223 -0.075 0.000 2.093 306 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 306 L C 2.657 179.477 176.870 -0.085 0.000 1.085 306 L CA 1.892 56.686 54.840 -0.077 0.000 0.755 306 L CB -0.382 41.644 42.059 -0.056 0.000 0.904 306 L HN 0.502 nan 8.230 nan 0.000 0.435 307 K N 0.280 120.634 120.400 -0.077 0.000 2.057 307 K HA -0.238 4.081 4.320 -0.000 0.000 0.207 307 K C 2.131 178.668 176.600 -0.105 0.000 1.049 307 K CA 1.383 57.625 56.287 -0.075 0.000 0.931 307 K CB -0.053 32.411 32.500 -0.060 0.000 0.714 307 K HN 0.077 nan 8.250 nan 0.000 0.440 308 L N 1.215 122.354 121.223 -0.140 0.000 2.044 308 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 308 L C 1.911 178.627 176.870 -0.256 0.000 1.075 308 L CA 1.430 56.142 54.840 -0.212 0.000 0.747 308 L CB -0.314 41.583 42.059 -0.270 0.000 0.903 308 L HN 0.211 nan 8.230 nan 0.000 0.435 309 L N -0.683 120.403 121.223 -0.229 0.000 2.083 309 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 309 L C 2.559 179.334 176.870 -0.158 0.000 1.083 309 L CA 1.402 56.112 54.840 -0.216 0.000 0.752 309 L CB -0.588 41.365 42.059 -0.176 0.000 0.899 309 L HN 0.257 nan 8.230 nan 0.000 0.433 310 K N -0.605 119.722 120.400 -0.121 0.000 2.097 310 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 310 K C 2.072 178.623 176.600 -0.083 0.000 1.050 310 K CA 1.382 57.617 56.287 -0.087 0.000 0.938 310 K CB -0.158 32.303 32.500 -0.066 0.000 0.718 310 K HN 0.105 nan 8.250 nan 0.000 0.442 311 M N 1.393 120.935 119.600 -0.097 0.000 2.067 311 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 311 M C 1.739 177.986 176.300 -0.088 0.000 1.069 311 M CA 1.677 56.929 55.300 -0.080 0.000 1.117 311 M CB -0.208 32.344 32.600 -0.080 0.000 1.334 311 M HN 0.072 nan 8.290 nan 0.000 0.407 312 I N -0.028 120.446 120.570 -0.160 0.000 2.394 312 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 312 I C 1.966 178.027 176.117 -0.093 0.000 1.136 312 I CA 1.588 62.784 61.300 -0.173 0.000 1.425 312 I CB -0.762 37.043 38.000 -0.324 0.000 1.079 312 I HN 0.400 nan 8.210 nan 0.000 0.425 313 D N 1.034 121.380 120.400 -0.090 0.000 2.144 313 D HA -0.246 4.394 4.640 -0.000 0.000 0.200 313 D C 2.090 178.374 176.300 -0.026 0.000 0.978 313 D CA 1.385 55.351 54.000 -0.056 0.000 0.833 313 D CB 0.100 40.863 40.800 -0.062 0.000 0.961 313 D HN 0.424 nan 8.370 nan 0.000 0.470 314 Q N 0.279 120.064 119.800 -0.025 0.000 2.424 314 Q HA 0.105 4.445 4.340 -0.000 0.000 0.204 314 Q C 0.380 176.388 176.000 0.013 0.000 0.933 314 Q CA 0.210 56.011 55.803 -0.003 0.000 0.929 314 Q CB -0.437 28.298 28.738 -0.005 0.000 1.037 314 Q HN 0.282 nan 8.270 nan 0.000 0.511 315 E N 0.800 121.005 120.200 0.010 0.000 2.376 315 E HA 0.092 4.441 4.350 -0.000 0.000 0.266 315 E C -0.939 175.696 176.600 0.058 0.000 1.009 315 E CA -0.519 55.901 56.400 0.033 0.000 0.902 315 E CB 0.447 30.168 29.700 0.035 0.000 0.972 315 E HN 0.345 nan 8.360 nan 0.000 0.439 316 L N 4.878 126.146 121.223 0.075 0.000 2.455 316 L HA 0.075 4.414 4.340 -0.000 0.000 0.272 316 L C -0.401 176.534 176.870 0.109 0.000 1.174 316 L CA 0.471 55.365 54.840 0.090 0.000 0.869 316 L CB 0.877 42.998 42.059 0.104 0.000 1.130 316 L HN 0.450 nan 8.230 nan 0.000 0.474 317 D N 6.206 126.671 120.400 0.107 0.000 2.456 317 D HA 0.344 4.984 4.640 -0.000 0.000 0.219 317 D C -0.842 175.528 176.300 0.117 0.000 1.126 317 D CA 0.147 54.224 54.000 0.128 0.000 0.890 317 D CB 0.014 40.887 40.800 0.122 0.000 1.025 317 D HN 0.572 nan 8.370 nan 0.000 0.511 318 I N 2.507 123.149 120.570 0.121 0.000 2.827 318 I HA 0.403 4.573 4.170 -0.000 0.000 0.298 318 I C -2.654 173.501 176.117 0.063 0.000 1.235 318 I CA -2.767 58.588 61.300 0.092 0.000 1.021 318 I CB 2.691 40.753 38.000 0.103 0.000 1.259 318 I HN 0.030 nan 8.210 nan 0.000 0.427 319 P HA 0.328 nan 4.420 nan 0.000 0.266 319 P C -0.696 176.435 177.300 -0.282 0.000 1.215 319 P CA 0.465 63.502 63.100 -0.106 0.000 0.763 319 P CB 0.285 31.912 31.700 -0.121 0.000 0.806 320 L N 1.005 122.032 121.223 -0.327 0.000 5.621 320 L HA -0.272 4.068 4.340 -0.000 0.000 0.281 320 L C 0.197 176.932 176.870 -0.224 0.000 1.106 320 L CA 0.519 55.026 54.840 -0.555 0.000 1.259 320 L CB -1.415 39.797 42.059 -1.412 0.000 2.049 320 L HN 0.508 nan 8.230 nan 0.000 0.852 321 F N -3.203 116.481 119.950 -0.444 0.000 2.926 321 F HA 0.721 5.248 4.527 -0.000 0.000 0.321 321 F C -1.537 174.045 175.800 -0.363 0.000 1.168 321 F CA -1.306 56.484 58.000 -0.350 0.000 0.890 321 F CB 0.934 39.846 39.000 -0.148 0.000 1.357 321 F HN 0.196 nan 8.300 nan 0.000 0.468 322 Y N 0.874 121.264 120.300 0.150 0.000 2.341 322 Y HA 0.385 4.935 4.550 -0.001 0.000 0.338 322 Y C -0.578 175.429 175.900 0.179 0.000 0.965 322 Y CA -1.311 56.723 58.100 -0.110 0.000 1.108 322 Y CB 1.170 39.026 38.460 -1.007 0.000 1.180 322 Y HN 0.574 nan 8.280 nan 0.000 0.458 323 D N 2.296 122.930 120.400 0.391 0.000 2.359 323 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 323 D C 0.564 177.105 176.300 0.401 0.000 1.118 323 D CA 0.110 54.356 54.000 0.411 0.000 0.844 323 D CB 1.412 42.414 40.800 0.337 0.000 1.059 323 D HN 0.698 nan 8.370 nan 0.000 0.493 324 T N 2.782 117.595 114.554 0.430 0.000 2.665 324 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 324 T C 1.666 176.524 174.700 0.263 0.000 1.035 324 T CA 1.122 63.444 62.100 0.370 0.000 1.151 324 T CB -0.291 68.746 68.868 0.282 0.000 0.862 324 T HN 0.561 nan 8.240 nan 0.000 0.438 325 H N 1.475 120.645 119.070 0.167 0.000 2.293 325 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 325 H C 2.439 177.839 175.328 0.121 0.000 1.082 325 H CA 1.822 57.942 56.048 0.120 0.000 1.308 325 H CB -0.563 29.259 29.762 0.100 0.000 1.375 325 H HN 0.343 nan 8.280 nan 0.000 0.495 326 A N 1.268 124.328 122.820 0.399 0.000 1.877 326 A HA -0.099 4.220 4.320 -0.000 0.000 0.216 326 A C 2.869 180.584 177.584 0.219 0.000 1.186 326 A CA 1.527 53.748 52.037 0.306 0.000 0.620 326 A CB -0.853 18.292 19.000 0.242 0.000 0.822 326 A HN 0.460 nan 8.150 nan 0.000 0.443 327 I N -0.317 120.392 120.570 0.232 0.000 2.286 327 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 327 I C 2.652 178.843 176.117 0.122 0.000 1.115 327 I CA 0.972 62.393 61.300 0.203 0.000 1.392 327 I CB -0.595 37.571 38.000 0.276 0.000 1.065 327 I HN 0.414 nan 8.210 nan 0.000 0.418 328 G N 0.828 109.678 108.800 0.084 0.000 2.440 328 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 328 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 328 G C 1.830 176.723 174.900 -0.011 0.000 1.154 328 G CA 0.430 45.532 45.100 0.003 0.000 0.767 328 G HN 0.305 nan 8.290 nan 0.000 0.552 329 R N -0.102 120.398 120.500 -0.000 0.000 2.073 329 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 329 R C 2.819 179.145 176.300 0.043 0.000 1.120 329 R CA 0.907 57.017 56.100 0.018 0.000 0.967 329 R CB -0.260 30.081 30.300 0.068 0.000 0.862 329 R HN 0.277 nan 8.270 nan 0.000 0.436 330 R N 0.528 121.068 120.500 0.067 0.000 2.075 330 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 330 R C 2.164 178.485 176.300 0.035 0.000 1.126 330 R CA 1.113 57.246 56.100 0.055 0.000 0.963 330 R CB -0.213 30.125 30.300 0.062 0.000 0.858 330 R HN 0.199 nan 8.270 nan 0.000 0.435 331 L N 0.503 121.749 121.223 0.039 0.000 2.509 331 L HA 0.049 4.389 4.340 -0.000 0.000 0.222 331 L C 0.028 176.903 176.870 0.009 0.000 1.123 331 L CA 0.151 55.007 54.840 0.026 0.000 0.856 331 L CB 0.113 42.192 42.059 0.034 0.000 0.985 331 L HN 0.076 nan 8.230 nan 0.000 0.456 332 K N 1.285 121.689 120.400 0.006 0.000 3.181 332 K HA -0.148 4.171 4.320 -0.000 0.000 0.269 332 K C -0.517 176.074 176.600 -0.014 0.000 1.097 332 K CA 0.780 57.064 56.287 -0.004 0.000 0.783 332 K CB -2.304 30.195 32.500 -0.001 0.000 1.267 332 K HN 0.562 nan 8.250 nan 0.000 0.484 333 I N -3.234 117.323 120.570 -0.021 0.000 2.934 333 I HA 0.496 4.666 4.170 -0.000 0.000 0.306 333 I C 0.234 176.325 176.117 -0.042 0.000 1.110 333 I CA -1.134 60.147 61.300 -0.031 0.000 1.019 333 I CB 2.191 40.170 38.000 -0.035 0.000 1.227 333 I HN -0.155 nan 8.210 nan 0.000 0.434 334 E N 2.568 122.742 120.200 -0.044 0.000 2.343 334 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 334 E C -0.428 176.139 176.600 -0.054 0.000 1.047 334 E CA -0.115 56.256 56.400 -0.048 0.000 0.874 334 E CB 1.869 31.545 29.700 -0.039 0.000 1.033 334 E HN 0.818 nan 8.360 nan 0.000 0.409 335 T N -1.016 113.506 114.554 -0.054 0.000 2.887 335 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 335 T C -0.035 174.637 174.700 -0.047 0.000 1.087 335 T CA -1.048 61.017 62.100 -0.058 0.000 1.009 335 T CB 1.842 70.683 68.868 -0.045 0.000 1.203 335 T HN 0.163 nan 8.240 nan 0.000 0.518 336 K N 0.544 120.908 120.400 -0.061 0.000 2.127 336 K HA 0.459 4.779 4.320 -0.000 0.000 0.240 336 K C 0.201 176.792 176.600 -0.016 0.000 1.024 336 K CA -1.109 55.152 56.287 -0.044 0.000 0.918 336 K CB 0.523 32.984 32.500 -0.065 0.000 1.108 336 K HN 0.383 nan 8.250 nan 0.000 0.485 337 K N 0.862 121.261 120.400 -0.001 0.000 2.202 337 K HA 0.035 4.355 4.320 -0.000 0.000 0.264 337 K C 1.326 177.945 176.600 0.032 0.000 1.010 337 K CA -0.040 56.261 56.287 0.024 0.000 0.940 337 K CB 1.010 33.523 32.500 0.023 0.000 0.983 337 K HN 0.302 nan 8.250 nan 0.000 0.475 338 V N 1.649 121.599 119.914 0.060 0.000 2.282 338 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 338 V C 2.468 178.600 176.094 0.063 0.000 1.057 338 V CA 1.808 64.157 62.300 0.082 0.000 1.032 338 V CB -0.353 31.528 31.823 0.096 0.000 0.645 338 V HN 0.769 nan 8.190 nan 0.000 0.447 339 E N 0.077 120.306 120.200 0.048 0.000 2.085 339 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 339 E C 2.209 178.827 176.600 0.031 0.000 0.994 339 E CA 1.832 58.255 56.400 0.039 0.000 0.801 339 E CB -0.066 29.652 29.700 0.030 0.000 0.743 339 E HN 0.739 nan 8.360 nan 0.000 0.453 340 E N -0.003 120.208 120.200 0.019 0.000 2.072 340 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 340 E C 2.333 178.931 176.600 -0.004 0.000 0.985 340 E CA 0.983 57.385 56.400 0.005 0.000 0.801 340 E CB -0.100 29.596 29.700 -0.008 0.000 0.750 340 E HN 0.303 nan 8.360 nan 0.000 0.452 341 I N 1.006 121.570 120.570 -0.011 0.000 2.226 341 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 341 I C 2.313 178.443 176.117 0.022 0.000 1.100 341 I CA 1.016 62.292 61.300 -0.041 0.000 1.374 341 I CB -0.198 37.754 38.000 -0.079 0.000 1.057 341 I HN 0.108 nan 8.210 nan 0.000 0.413 342 I N 0.001 120.610 120.570 0.066 0.000 2.179 342 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 342 I C 2.632 178.794 176.117 0.075 0.000 1.088 342 I CA 1.237 62.594 61.300 0.095 0.000 1.357 342 I CB -0.354 37.702 38.000 0.093 0.000 1.051 342 I HN 0.150 nan 8.210 nan 0.000 0.409 343 S N 0.870 116.600 115.700 0.050 0.000 2.359 343 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 343 S C 2.265 176.890 174.600 0.043 0.000 1.035 343 S CA 1.496 59.721 58.200 0.042 0.000 1.018 343 S CB -0.427 62.789 63.200 0.027 0.000 0.876 343 S HN 0.556 nan 8.310 nan 0.000 0.448 344 A N 1.394 124.231 122.820 0.029 0.000 1.877 344 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 344 A C 2.153 179.774 177.584 0.062 0.000 1.186 344 A CA 1.216 53.267 52.037 0.024 0.000 0.620 344 A CB -0.783 18.208 19.000 -0.015 0.000 0.822 344 A HN 0.445 nan 8.150 nan 0.000 0.443 345 L N -1.120 120.151 121.223 0.081 0.000 2.017 345 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 345 L C 2.907 179.902 176.870 0.209 0.000 1.073 345 L CA 1.650 56.587 54.840 0.161 0.000 0.745 345 L CB -0.478 41.686 42.059 0.174 0.000 0.894 345 L HN 0.362 nan 8.230 nan 0.000 0.432 346 R N -0.127 120.459 120.500 0.143 0.000 2.081 346 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 346 R C 2.145 178.493 176.300 0.080 0.000 1.131 346 R CA 1.267 57.435 56.100 0.113 0.000 0.960 346 R CB -0.256 30.093 30.300 0.083 0.000 0.856 346 R HN 0.429 nan 8.270 nan 0.000 0.436 347 E N 0.620 120.862 120.200 0.070 0.000 2.204 347 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 347 E C 1.647 178.276 176.600 0.048 0.000 0.990 347 E CA 0.955 57.383 56.400 0.047 0.000 0.821 347 E CB 0.098 29.820 29.700 0.037 0.000 0.750 347 E HN 0.427 nan 8.360 nan 0.000 0.477 348 Q N -0.979 118.877 119.800 0.093 0.000 2.403 348 Q HA 0.064 4.403 4.340 -0.000 0.000 0.203 348 Q C 0.860 176.848 176.000 -0.020 0.000 0.932 348 Q CA 0.434 56.300 55.803 0.103 0.000 0.945 348 Q CB 0.902 29.792 28.738 0.253 0.000 1.045 348 Q HN 0.372 nan 8.270 nan 0.000 0.511 349 G N -0.087 108.689 108.800 -0.039 0.000 2.144 349 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 349 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 349 G C -0.502 174.234 174.900 -0.272 0.000 0.988 349 G CA -0.446 44.551 45.100 -0.173 0.000 0.659 349 G HN 0.280 nan 8.290 nan 0.000 0.522 350 Y N 0.662 120.997 120.300 0.059 0.000 2.420 350 Y HA 0.583 5.132 4.550 -0.001 0.000 0.334 350 Y C 0.835 176.785 175.900 0.084 0.000 1.094 350 Y CA -0.872 57.275 58.100 0.078 0.000 1.126 350 Y CB 1.044 39.565 38.460 0.101 0.000 1.217 350 Y HN 0.164 nan 8.280 nan 0.000 0.462 351 E N 1.533 121.886 120.200 0.254 0.000 2.338 351 E HA 0.562 4.911 4.350 -0.000 0.000 0.272 351 E C -0.943 175.780 176.600 0.205 0.000 1.029 351 E CA -0.277 56.232 56.400 0.181 0.000 0.872 351 E CB 0.739 30.529 29.700 0.150 0.000 1.015 351 E HN 0.624 nan 8.360 nan 0.000 0.417 352 A N 2.534 125.454 122.820 0.167 0.000 2.513 352 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 352 A C -0.580 177.082 177.584 0.130 0.000 1.052 352 A CA -0.696 51.445 52.037 0.173 0.000 0.714 352 A CB 1.597 20.718 19.000 0.201 0.000 1.279 352 A HN 0.571 nan 8.150 nan 0.000 0.397 353 T N -0.517 114.110 114.554 0.121 0.000 2.816 353 T HA 0.760 5.109 4.350 -0.000 0.000 0.299 353 T C -0.120 174.623 174.700 0.071 0.000 1.230 353 T CA -0.871 61.280 62.100 0.084 0.000 1.007 353 T CB 1.158 70.065 68.868 0.065 0.000 1.289 353 T HN 0.766 nan 8.240 nan 0.000 0.508 354 R N -0.126 120.398 120.500 0.041 0.000 2.580 354 R HA 0.707 5.047 4.340 -0.000 0.000 0.267 354 R C -0.059 176.222 176.300 -0.031 0.000 1.125 354 R CA -0.662 55.444 56.100 0.010 0.000 1.188 354 R CB 0.738 31.042 30.300 0.006 0.000 1.155 354 R HN 0.767 nan 8.270 nan 0.000 0.586 355 T N -0.881 113.610 114.554 -0.106 0.000 2.912 355 T HA 0.146 4.495 4.350 -0.000 0.000 0.299 355 T C 0.521 175.104 174.700 -0.195 0.000 1.052 355 T CA -0.773 61.229 62.100 -0.163 0.000 0.996 355 T CB 0.905 69.585 68.868 -0.312 0.000 1.070 355 T HN 0.846 nan 8.240 nan 0.000 0.465 356 H N 2.765 121.682 119.070 -0.254 0.000 2.546 356 H HA 0.166 4.722 4.556 -0.000 0.000 0.277 356 H C 0.965 176.188 175.328 -0.174 0.000 1.004 356 H CA 1.131 57.035 56.048 -0.241 0.000 1.231 356 H CB -0.314 29.258 29.762 -0.316 0.000 1.382 356 H HN 0.474 nan 8.280 nan 0.000 0.580 357 F N 0.715 120.206 119.950 -0.765 0.000 2.407 357 F HA 0.116 4.643 4.527 -0.000 0.000 0.299 357 F C 0.862 176.551 175.800 -0.185 0.000 1.097 357 F CA 0.937 58.630 58.000 -0.512 0.000 1.422 357 F CB 0.160 38.873 39.000 -0.478 0.000 1.067 357 F HN 0.290 nan 8.300 nan 0.000 0.539 358 S N -1.021 114.611 115.700 -0.114 0.000 2.556 358 S HA 0.269 4.739 4.470 -0.000 0.000 0.280 358 S C -2.166 172.394 174.600 -0.066 0.000 1.141 358 S CA -1.005 57.173 58.200 -0.036 0.000 0.883 358 S CB 1.481 64.671 63.200 -0.016 0.000 1.103 358 S HN -0.186 nan 8.310 nan 0.000 0.453 359 P HA -0.001 nan 4.420 nan 0.000 0.221 359 P C 0.933 178.250 177.300 0.028 0.000 1.150 359 P CA 1.288 64.392 63.100 0.007 0.000 0.800 359 P CB -0.317 31.395 31.700 0.021 0.000 0.787 360 T N -4.069 110.518 114.554 0.056 0.000 3.145 360 T HA 0.388 4.737 4.350 -0.000 0.000 0.255 360 T C 0.994 175.792 174.700 0.165 0.000 1.039 360 T CA -0.382 61.789 62.100 0.118 0.000 0.928 360 T CB -0.255 68.706 68.868 0.154 0.000 1.029 360 T HN 0.008 nan 8.240 nan 0.000 0.554 361 G N 1.006 109.845 108.800 0.065 0.000 2.400 361 G HA2 0.668 4.628 3.960 -0.000 0.000 0.301 361 G HA3 0.668 4.628 3.960 -0.000 0.000 0.301 361 G C -0.897 174.029 174.900 0.042 0.000 1.154 361 G CA -0.865 44.273 45.100 0.062 0.000 0.852 361 G HN 0.522 nan 8.290 nan 0.000 0.511 362 I N 1.552 122.247 120.570 0.209 0.000 2.478 362 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 362 I C -0.381 175.853 176.117 0.195 0.000 1.042 362 I CA -0.933 60.492 61.300 0.208 0.000 1.067 362 I CB 2.304 40.536 38.000 0.386 0.000 1.233 362 I HN 0.119 nan 8.210 nan 0.000 0.431 363 K N 3.894 124.377 120.400 0.138 0.000 2.258 363 K HA 0.551 4.871 4.320 -0.000 0.000 0.284 363 K C -0.344 176.357 176.600 0.168 0.000 1.051 363 K CA -0.093 56.280 56.287 0.144 0.000 0.923 363 K CB 1.817 34.386 32.500 0.115 0.000 1.046 363 K HN 0.634 nan 8.250 nan 0.000 0.474 364 T N -0.580 114.077 114.554 0.172 0.000 2.840 364 T HA 0.132 4.482 4.350 -0.000 0.000 0.317 364 T C 0.766 175.595 174.700 0.215 0.000 1.401 364 T CA -0.471 61.760 62.100 0.218 0.000 1.028 364 T CB 1.002 70.043 68.868 0.289 0.000 1.317 364 T HN 0.479 nan 8.240 nan 0.000 0.495 365 S N 1.544 117.387 115.700 0.239 0.000 2.501 365 S HA 0.400 4.869 4.470 -0.000 0.000 0.220 365 S C 1.143 175.888 174.600 0.241 0.000 0.997 365 S CA 0.238 58.587 58.200 0.249 0.000 0.919 365 S CB -0.275 63.091 63.200 0.277 0.000 0.778 365 S HN 1.061 nan 8.310 nan 0.000 0.523 366 A N 3.292 126.181 122.820 0.116 0.000 2.498 366 A HA 0.506 4.825 4.320 -0.000 0.000 0.239 366 A C -2.306 175.257 177.584 -0.035 0.000 1.068 366 A CA -1.053 50.807 52.037 -0.295 0.000 0.766 366 A CB -0.499 18.157 19.000 -0.573 0.000 1.003 366 A HN 0.303 nan 8.150 nan 0.000 0.497 367 P HA 0.082 nan 4.420 nan 0.000 0.272 367 P C 0.538 177.801 177.300 -0.062 0.000 1.223 367 P CA -0.158 62.945 63.100 0.005 0.000 0.784 367 P CB 0.278 31.980 31.700 0.003 0.000 0.923 368 Y N 2.299 122.476 120.300 -0.206 0.000 2.102 368 Y HA -0.315 4.234 4.550 -0.001 0.000 0.280 368 Y C 1.905 177.640 175.900 -0.276 0.000 1.178 368 Y CA 1.978 59.805 58.100 -0.455 0.000 1.146 368 Y CB -0.320 37.904 38.460 -0.394 0.000 0.968 368 Y HN 0.334 nan 8.280 nan 0.000 0.504 369 E N -0.404 119.669 120.200 -0.211 0.000 2.153 369 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 369 E C 2.463 178.912 176.600 -0.251 0.000 0.988 369 E CA 1.357 57.609 56.400 -0.248 0.000 0.811 369 E CB -0.600 29.059 29.700 -0.069 0.000 0.746 369 E HN 0.462 nan 8.360 nan 0.000 0.466 370 V N 1.001 120.792 119.914 -0.205 0.000 2.427 370 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 370 V C 2.090 178.048 176.094 -0.227 0.000 1.051 370 V CA 1.439 63.618 62.300 -0.202 0.000 1.048 370 V CB -0.566 31.092 31.823 -0.275 0.000 0.666 370 V HN 0.133 nan 8.190 nan 0.000 0.456 371 F N 0.452 120.153 119.950 -0.415 0.000 2.102 371 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 371 F C 2.191 177.760 175.800 -0.385 0.000 1.105 371 F CA 1.639 59.403 58.000 -0.394 0.000 1.239 371 F CB -0.101 38.563 39.000 -0.561 0.000 0.991 371 F HN 0.030 nan 8.300 nan 0.000 0.474 372 I N 0.609 120.929 120.570 -0.417 0.000 2.226 372 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 372 I C 2.401 178.328 176.117 -0.317 0.000 1.100 372 I CA 1.620 62.675 61.300 -0.408 0.000 1.374 372 I CB -1.584 36.122 38.000 -0.490 0.000 1.057 372 I HN 0.336 nan 8.210 nan 0.000 0.413 373 E N 0.523 120.562 120.200 -0.269 0.000 2.153 373 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 373 E C 1.956 178.436 176.600 -0.200 0.000 0.988 373 E CA 1.665 57.951 56.400 -0.191 0.000 0.811 373 E CB 0.183 29.797 29.700 -0.143 0.000 0.746 373 E HN 0.421 nan 8.360 nan 0.000 0.466 374 T N 1.469 115.862 114.554 -0.268 0.000 2.896 374 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 374 T C 1.947 176.463 174.700 -0.307 0.000 1.050 374 T CA 1.204 63.146 62.100 -0.263 0.000 1.140 374 T CB -0.215 68.480 68.868 -0.288 0.000 0.877 374 T HN 0.420 nan 8.240 nan 0.000 0.457 375 I N -1.223 119.081 120.570 -0.444 0.000 2.617 375 I HA 0.170 4.340 4.170 -0.000 0.000 0.256 375 I C 0.440 176.430 176.117 -0.212 0.000 1.167 375 I CA 0.363 61.438 61.300 -0.374 0.000 1.469 375 I CB -0.419 37.284 38.000 -0.495 0.000 1.098 375 I HN -0.079 nan 8.210 nan 0.000 0.436 376 K N 3.449 123.735 120.400 -0.190 0.000 2.491 376 K HA 0.055 4.375 4.320 -0.000 0.000 0.279 376 K C 0.383 176.925 176.600 -0.097 0.000 1.026 376 K CA 0.032 56.243 56.287 -0.125 0.000 1.070 376 K CB 0.432 32.863 32.500 -0.114 0.000 0.887 376 K HN 0.291 nan 8.250 nan 0.000 0.481 377 R N 0.000 120.455 120.500 -0.074 0.000 2.786 377 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 377 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 377 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 377 R HN 0.000 nan 8.270 nan 0.000 0.535