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 1day_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.734 174.600 0.223 0.000 1.055 7 S CA 0.000 58.364 58.200 0.274 0.000 1.107 7 S CB 0.000 63.411 63.200 0.352 0.000 0.593 8 K N 1.617 122.154 120.400 0.229 0.000 2.508 8 K HA 0.711 5.060 4.320 0.047 0.000 0.260 8 K C -0.289 176.425 176.600 0.188 0.000 0.949 8 K CA -0.602 55.830 56.287 0.242 0.000 0.834 8 K CB 1.626 34.245 32.500 0.199 0.000 1.365 8 K HN 0.838 nan 8.250 nan 0.000 0.437 9 A N 1.444 124.347 122.820 0.139 0.000 2.483 9 A HA 0.148 4.496 4.320 0.047 0.000 0.238 9 A C 0.860 178.481 177.584 0.062 0.000 1.070 9 A CA 0.207 52.226 52.037 -0.031 0.000 0.770 9 A CB 0.173 18.949 19.000 -0.373 0.000 1.008 9 A HN 0.706 nan 8.150 nan 0.000 0.497 10 R N 0.058 120.585 120.500 0.045 0.000 2.240 10 R HA 0.120 4.489 4.340 0.047 0.000 0.203 10 R C 0.218 176.508 176.300 -0.017 0.000 1.011 10 R CA 1.081 57.197 56.100 0.027 0.000 1.007 10 R CB -0.122 30.189 30.300 0.019 0.000 0.911 10 R HN 0.711 nan 8.270 nan 0.000 0.468 11 V N -4.360 115.525 119.914 -0.049 0.000 2.962 11 V HA 0.331 4.479 4.120 0.047 0.000 0.313 11 V C -0.715 175.343 176.094 -0.060 0.000 1.099 11 V CA -1.405 60.763 62.300 -0.219 0.000 0.971 11 V CB 1.344 32.834 31.823 -0.556 0.000 1.028 11 V HN 0.370 nan 8.190 nan 0.000 0.430 12 Y N 0.545 120.879 120.300 0.057 0.000 3.396 12 Y HA -0.262 4.317 4.550 0.048 0.000 0.214 12 Y C 1.605 177.685 175.900 0.300 0.000 1.203 12 Y CA 0.759 58.909 58.100 0.084 0.000 1.401 12 Y CB -2.080 36.297 38.460 -0.138 0.000 1.409 12 Y HN 1.038 nan 8.280 nan 0.000 0.594 13 A N -0.043 123.007 122.820 0.383 0.000 1.968 13 A HA -0.119 4.229 4.320 0.047 0.000 0.217 13 A C 1.823 179.625 177.584 0.363 0.000 1.169 13 A CA 1.586 53.901 52.037 0.464 0.000 0.638 13 A CB -0.271 18.928 19.000 0.331 0.000 0.812 13 A HN 0.553 nan 8.150 nan 0.000 0.446 14 D N -1.206 119.341 120.400 0.245 0.000 2.369 14 D HA 0.134 4.803 4.640 0.047 0.000 0.211 14 D C 1.222 177.608 176.300 0.144 0.000 1.077 14 D CA 0.393 54.490 54.000 0.163 0.000 0.842 14 D CB -0.514 40.355 40.800 0.115 0.000 0.947 14 D HN 0.110 nan 8.370 nan 0.000 0.509 15 V N 1.078 121.098 119.914 0.176 0.000 2.250 15 V HA -0.376 3.772 4.120 0.047 0.000 0.253 15 V C 2.091 178.247 176.094 0.103 0.000 1.065 15 V CA 2.206 64.571 62.300 0.109 0.000 1.039 15 V CB -0.594 31.290 31.823 0.100 0.000 0.647 15 V HN 0.319 nan 8.190 nan 0.000 0.446 16 N N -0.043 118.735 118.700 0.130 0.000 2.109 16 N HA -0.102 4.667 4.740 0.047 0.000 0.188 16 N C 1.867 177.437 175.510 0.099 0.000 1.034 16 N CA 1.529 54.652 53.050 0.122 0.000 0.846 16 N CB -0.739 37.621 38.487 -0.210 0.000 1.010 16 N HN 0.363 nan 8.380 nan 0.000 0.425 17 V N 2.051 121.986 119.914 0.036 0.000 2.252 17 V HA -0.254 3.894 4.120 0.047 0.000 0.255 17 V C 2.098 178.265 176.094 0.121 0.000 1.071 17 V CA 1.731 64.067 62.300 0.060 0.000 1.050 17 V CB -0.668 31.184 31.823 0.048 0.000 0.654 17 V HN 0.268 nan 8.190 nan 0.000 0.448 18 L N -1.861 119.430 121.223 0.113 0.000 2.585 18 L HA 0.188 4.556 4.340 0.047 0.000 0.226 18 L C 1.310 178.243 176.870 0.105 0.000 1.113 18 L CA 0.164 55.064 54.840 0.101 0.000 0.876 18 L CB -0.242 41.858 42.059 0.068 0.000 1.072 18 L HN 0.143 nan 8.230 nan 0.000 0.468 19 R N 0.552 121.136 120.500 0.139 0.000 2.543 19 R HA 0.330 4.698 4.340 0.047 0.000 0.268 19 R C -2.192 174.223 176.300 0.191 0.000 1.067 19 R CA -1.721 54.441 56.100 0.103 0.000 1.142 19 R CB 0.213 30.504 30.300 -0.014 0.000 1.110 19 R HN -0.182 nan 8.270 nan 0.000 0.549 20 P HA -0.026 nan 4.420 nan 0.000 0.269 20 P C -0.188 177.111 177.300 -0.002 0.000 1.209 20 P CA 0.038 63.179 63.100 0.068 0.000 0.776 20 P CB 0.598 32.315 31.700 0.028 0.000 0.876 21 K N 2.473 122.784 120.400 -0.147 0.000 2.160 21 K HA -0.227 4.122 4.320 0.047 0.000 0.206 21 K C 1.591 177.680 176.600 -0.851 0.000 1.047 21 K CA 1.681 57.571 56.287 -0.663 0.000 0.930 21 K CB 0.061 32.276 32.500 -0.475 0.000 0.720 21 K HN 0.579 nan 8.250 nan 0.000 0.450 22 E N -0.716 119.241 120.200 -0.405 0.000 2.204 22 E HA -0.251 4.128 4.350 0.047 0.000 0.194 22 E C 1.833 178.288 176.600 -0.241 0.000 0.989 22 E CA 0.887 57.100 56.400 -0.311 0.000 0.824 22 E CB -0.589 29.015 29.700 -0.159 0.000 0.756 22 E HN 0.423 nan 8.360 nan 0.000 0.477 23 Y N 2.307 122.471 120.300 -0.226 0.000 2.097 23 Y HA -0.250 4.328 4.550 0.047 0.000 0.282 23 Y C 1.935 177.811 175.900 -0.040 0.000 1.152 23 Y CA 2.357 60.439 58.100 -0.030 0.000 1.136 23 Y CB -0.269 38.263 38.460 0.121 0.000 0.975 23 Y HN 0.334 nan 8.280 nan 0.000 0.498 24 W N -0.972 120.204 121.300 -0.206 0.000 3.103 24 W HA 0.240 4.929 4.660 0.047 0.000 0.325 24 W C -0.056 176.015 176.519 -0.746 0.000 1.170 24 W CA 0.254 57.053 57.345 -0.911 0.000 1.712 24 W CB -0.620 28.556 29.460 -0.472 0.000 1.068 24 W HN 0.086 nan 8.180 nan 0.000 0.592 25 D N 2.400 122.344 120.400 -0.761 0.000 2.608 25 D HA -0.030 4.638 4.640 0.047 0.000 0.224 25 D C 1.360 177.418 176.300 -0.404 0.000 1.123 25 D CA -0.355 53.250 54.000 -0.659 0.000 1.030 25 D CB -0.603 39.696 40.800 -0.835 0.000 1.093 25 D HN 0.263 nan 8.370 nan 0.000 0.497 26 Y N 0.588 120.767 120.300 -0.201 0.000 2.224 26 Y HA -0.084 4.495 4.550 0.047 0.000 0.289 26 Y C 1.578 177.444 175.900 -0.056 0.000 1.146 26 Y CA 0.968 59.020 58.100 -0.080 0.000 1.182 26 Y CB -0.790 37.711 38.460 0.067 0.000 0.983 26 Y HN 0.164 nan 8.280 nan 0.000 0.524 27 E N 1.393 121.344 120.200 -0.415 0.000 2.273 27 E HA -0.165 4.213 4.350 0.047 0.000 0.198 27 E C 1.916 178.450 176.600 -0.109 0.000 1.002 27 E CA 1.121 57.422 56.400 -0.164 0.000 0.828 27 E CB -0.304 29.273 29.700 -0.206 0.000 0.747 27 E HN 0.635 nan 8.360 nan 0.000 0.491 28 A N 0.970 123.698 122.820 -0.154 0.000 2.276 28 A HA 0.108 4.457 4.320 0.047 0.000 0.212 28 A C 0.589 178.124 177.584 -0.083 0.000 1.230 28 A CA -0.290 51.675 52.037 -0.119 0.000 0.844 28 A CB -0.245 18.657 19.000 -0.164 0.000 0.860 28 A HN 0.157 nan 8.150 nan 0.000 0.486 29 L N 0.312 121.506 121.223 -0.049 0.000 2.426 29 L HA 0.383 4.751 4.340 0.047 0.000 0.271 29 L C -0.237 176.606 176.870 -0.046 0.000 1.169 29 L CA 1.029 55.844 54.840 -0.040 0.000 0.836 29 L CB 0.843 42.900 42.059 -0.003 0.000 1.112 29 L HN 0.059 nan 8.230 nan 0.000 0.465 30 T N 4.937 119.451 114.554 -0.067 0.000 2.893 30 T HA 0.368 4.746 4.350 0.047 0.000 0.324 30 T C -0.460 174.150 174.700 -0.149 0.000 1.082 30 T CA -0.432 61.625 62.100 -0.072 0.000 0.983 30 T CB 0.690 69.531 68.868 -0.046 0.000 1.005 30 T HN 0.397 nan 8.240 nan 0.000 0.475 31 V N 4.928 124.687 119.914 -0.259 0.000 2.485 31 V HA 0.094 4.242 4.120 0.047 0.000 0.287 31 V C 0.412 176.189 176.094 -0.528 0.000 1.022 31 V CA -0.280 61.685 62.300 -0.558 0.000 1.067 31 V CB 0.322 31.467 31.823 -1.130 0.000 0.967 31 V HN 0.697 nan 8.190 nan 0.000 0.479 32 Q N 4.563 124.151 119.800 -0.353 0.000 2.503 32 Q HA 0.219 4.588 4.340 0.047 0.000 0.227 32 Q C -0.597 175.329 176.000 -0.123 0.000 1.109 32 Q CA -0.109 55.602 55.803 -0.154 0.000 0.922 32 Q CB 0.508 29.205 28.738 -0.069 0.000 1.249 32 Q HN 0.720 nan 8.270 nan 0.000 0.530 33 W N 1.494 122.802 121.300 0.013 0.000 2.264 33 W HA 0.288 4.978 4.660 0.049 0.000 0.331 33 W C 1.342 177.878 176.519 0.028 0.000 1.364 33 W CA -0.081 57.276 57.345 0.019 0.000 1.253 33 W CB 0.564 30.035 29.460 0.018 0.000 1.215 33 W HN 0.578 nan 8.180 nan 0.000 0.561 34 G N 1.471 110.441 108.800 0.283 0.000 2.508 34 G HA2 0.273 4.261 3.960 0.047 0.000 0.278 34 G HA3 0.273 4.261 3.960 0.047 0.000 0.278 34 G C -0.984 174.027 174.900 0.186 0.000 1.389 34 G CA -0.616 44.605 45.100 0.202 0.000 1.050 34 G HN 0.382 nan 8.290 nan 0.000 0.522 35 E N -0.198 120.078 120.200 0.128 0.000 2.089 35 E HA 0.115 4.493 4.350 0.047 0.000 0.284 35 E C 1.512 178.157 176.600 0.076 0.000 1.023 35 E CA -0.534 55.906 56.400 0.066 0.000 0.819 35 E CB 1.192 30.890 29.700 -0.004 0.000 1.076 35 E HN 0.451 nan 8.360 nan 0.000 0.396 36 Q N 4.200 124.051 119.800 0.084 0.000 2.135 36 Q HA -0.233 4.135 4.340 0.047 0.000 0.204 36 Q C 0.034 176.061 176.000 0.046 0.000 0.981 36 Q CA 1.927 57.789 55.803 0.099 0.000 0.856 36 Q CB -0.074 28.703 28.738 0.066 0.000 0.902 36 Q HN 0.579 nan 8.270 nan 0.000 0.425 37 D N 1.400 121.792 120.400 -0.014 0.000 2.310 37 D HA -0.098 4.570 4.640 0.047 0.000 0.212 37 D C 1.085 177.305 176.300 -0.133 0.000 0.965 37 D CA 0.872 54.841 54.000 -0.051 0.000 0.879 37 D CB -0.165 40.607 40.800 -0.047 0.000 0.921 37 D HN 0.356 nan 8.370 nan 0.000 0.510 38 D N -0.314 119.923 120.400 -0.272 0.000 2.218 38 D HA -0.126 4.543 4.640 0.047 0.000 0.204 38 D C 0.034 175.935 176.300 -0.665 0.000 0.976 38 D CA 0.837 54.507 54.000 -0.550 0.000 0.853 38 D CB 0.020 40.214 40.800 -1.009 0.000 0.939 38 D HN 0.333 nan 8.370 nan 0.000 0.481 39 Y N 0.654 120.963 120.300 0.014 0.000 2.328 39 Y HA 0.402 4.981 4.550 0.048 0.000 0.336 39 Y C 0.329 176.231 175.900 0.003 0.000 0.960 39 Y CA -0.826 57.284 58.100 0.016 0.000 1.134 39 Y CB 1.234 39.712 38.460 0.031 0.000 1.166 39 Y HN -0.310 nan 8.280 nan 0.000 0.464 40 E N 2.078 122.349 120.200 0.120 0.000 2.183 40 E HA 0.444 4.822 4.350 0.047 0.000 0.271 40 E C -0.939 175.688 176.600 0.046 0.000 0.919 40 E CA -1.057 55.373 56.400 0.051 0.000 0.781 40 E CB 2.559 32.267 29.700 0.014 0.000 1.140 40 E HN 0.323 nan 8.360 nan 0.000 0.402 41 V N 3.497 123.402 119.914 -0.015 0.000 2.673 41 V HA -0.065 4.083 4.120 0.047 0.000 0.303 41 V C 0.855 176.956 176.094 0.012 0.000 1.046 41 V CA 0.500 62.779 62.300 -0.034 0.000 1.126 41 V CB 1.182 32.850 31.823 -0.258 0.000 0.934 41 V HN 0.633 nan 8.190 nan 0.000 0.487 42 V N 5.152 125.106 119.914 0.067 0.000 2.743 42 V HA 0.261 4.409 4.120 0.047 0.000 0.237 42 V C 0.415 176.572 176.094 0.104 0.000 1.113 42 V CA 0.784 63.120 62.300 0.059 0.000 1.141 42 V CB 0.347 32.188 31.823 0.030 0.000 0.873 42 V HN 1.029 nan 8.190 nan 0.000 0.486 43 R N -0.153 120.454 120.500 0.179 0.000 2.594 43 R HA 0.479 4.847 4.340 0.047 0.000 0.265 43 R C -0.894 175.581 176.300 0.291 0.000 1.070 43 R CA -0.730 55.497 56.100 0.211 0.000 0.909 43 R CB 1.448 31.823 30.300 0.125 0.000 1.243 43 R HN -0.017 nan 8.270 nan 0.000 0.455 44 K N 1.173 121.732 120.400 0.264 0.000 2.401 44 K HA 0.120 4.469 4.320 0.047 0.000 0.278 44 K C 0.576 177.139 176.600 -0.062 0.000 1.018 44 K CA 0.242 56.504 56.287 -0.043 0.000 0.981 44 K CB 0.957 33.413 32.500 -0.074 0.000 0.933 44 K HN 0.612 nan 8.250 nan 0.000 0.477 45 V N -0.012 119.819 119.914 -0.139 0.000 3.497 45 V HA 0.471 4.620 4.120 0.047 0.000 0.272 45 V C 0.456 176.505 176.094 -0.074 0.000 1.474 45 V CA 0.472 62.749 62.300 -0.037 0.000 1.025 45 V CB 0.361 32.214 31.823 0.051 0.000 0.820 45 V HN 0.787 nan 8.190 nan 0.000 0.437 46 G N 0.771 109.475 108.800 -0.160 0.000 2.495 46 G HA2 0.698 4.686 3.960 0.047 0.000 0.294 46 G HA3 0.698 4.686 3.960 0.047 0.000 0.294 46 G C -1.380 173.417 174.900 -0.172 0.000 1.397 46 G CA -0.345 44.682 45.100 -0.122 0.000 0.790 46 G HN 0.625 nan 8.290 nan 0.000 0.486 47 R N -1.189 119.241 120.500 -0.116 0.000 2.829 47 R HA 0.861 5.230 4.340 0.047 0.000 0.267 47 R C -0.498 175.746 176.300 -0.093 0.000 1.051 47 R CA -0.243 55.795 56.100 -0.104 0.000 0.927 47 R CB 1.198 31.437 30.300 -0.101 0.000 1.292 47 R HN 2.018 nan 8.270 nan 0.000 0.445 48 G N 0.093 108.832 108.800 -0.102 0.000 2.550 48 G HA2 0.291 4.280 3.960 0.047 0.000 0.293 48 G HA3 0.291 4.280 3.960 0.047 0.000 0.293 48 G C -0.676 174.062 174.900 -0.269 0.000 1.402 48 G CA -0.675 44.321 45.100 -0.173 0.000 0.784 48 G HN 0.411 nan 8.290 nan 0.000 0.482 49 K N -1.081 119.011 120.400 -0.514 0.000 2.160 49 K HA -0.038 4.311 4.320 0.047 0.000 0.206 49 K C 1.100 177.412 176.600 -0.480 0.000 1.047 49 K CA 2.115 58.059 56.287 -0.572 0.000 0.930 49 K CB -0.278 31.701 32.500 -0.869 0.000 0.720 49 K HN 0.559 nan 8.250 nan 0.000 0.450 50 Y N -2.097 118.216 120.300 0.021 0.000 2.706 50 Y HA 0.468 5.046 4.550 0.047 0.000 0.255 50 Y C -0.125 175.805 175.900 0.051 0.000 1.163 50 Y CA -1.148 56.974 58.100 0.037 0.000 1.174 50 Y CB -0.357 38.127 38.460 0.039 0.000 1.200 50 Y HN -0.092 nan 8.280 nan 0.000 0.544 51 S N -0.101 115.692 115.700 0.156 0.000 2.596 51 S HA 0.675 5.174 4.470 0.047 0.000 0.270 51 S C -1.500 173.150 174.600 0.083 0.000 1.155 51 S CA -0.733 57.560 58.200 0.156 0.000 0.827 51 S CB 2.556 65.869 63.200 0.188 0.000 1.130 51 S HN 0.249 nan 8.310 nan 0.000 0.467 52 E N 1.069 121.333 120.200 0.108 0.000 2.246 52 E HA 0.567 4.946 4.350 0.047 0.000 0.266 52 E C -1.474 175.093 176.600 -0.056 0.000 0.880 52 E CA -0.899 55.508 56.400 0.013 0.000 0.762 52 E CB 2.253 32.055 29.700 0.171 0.000 1.180 52 E HN 0.490 nan 8.360 nan 0.000 0.416 53 V N 3.778 123.486 119.914 -0.344 0.000 2.448 53 V HA 0.497 4.646 4.120 0.047 0.000 0.295 53 V C -0.895 174.854 176.094 -0.574 0.000 1.025 53 V CA -0.691 61.470 62.300 -0.231 0.000 0.859 53 V CB 0.617 32.405 31.823 -0.058 0.000 0.988 53 V HN 0.521 nan 8.190 nan 0.000 0.431 54 F N 1.526 121.548 119.950 0.120 0.000 2.540 54 F HA 0.454 5.010 4.527 0.048 0.000 0.317 54 F C 0.346 176.231 175.800 0.143 0.000 1.104 54 F CA -0.762 57.307 58.000 0.114 0.000 0.913 54 F CB 1.775 40.831 39.000 0.093 0.000 1.170 54 F HN 0.512 nan 8.300 nan 0.000 0.450 55 E N 1.620 122.000 120.200 0.299 0.000 2.344 55 E HA 0.488 4.866 4.350 0.047 0.000 0.270 55 E C -0.121 176.582 176.600 0.171 0.000 1.021 55 E CA -0.108 56.428 56.400 0.226 0.000 0.887 55 E CB 0.793 30.565 29.700 0.119 0.000 0.997 55 E HN 0.847 nan 8.360 nan 0.000 0.429 56 G N 3.690 112.566 108.800 0.127 0.000 3.013 56 G HA2 0.620 4.608 3.960 0.047 0.000 0.278 56 G HA3 0.620 4.608 3.960 0.047 0.000 0.278 56 G C -1.237 173.697 174.900 0.057 0.000 1.353 56 G CA -0.738 44.430 45.100 0.112 0.000 1.043 56 G HN 0.605 nan 8.290 nan 0.000 0.523 57 I N -0.021 120.607 120.570 0.096 0.000 2.569 57 I HA 0.310 4.508 4.170 0.047 0.000 0.290 57 I C -0.841 175.366 176.117 0.149 0.000 1.088 57 I CA -0.851 60.496 61.300 0.079 0.000 1.047 57 I CB 2.095 40.113 38.000 0.029 0.000 1.237 57 I HN 0.597 nan 8.210 nan 0.000 0.421 58 N N 5.295 124.093 118.700 0.164 0.000 2.411 58 N HA 0.140 4.909 4.740 0.047 0.000 0.259 58 N C 1.161 176.677 175.510 0.010 0.000 1.103 58 N CA -0.375 52.764 53.050 0.148 0.000 0.954 58 N CB 1.320 39.929 38.487 0.204 0.000 1.085 58 N HN 0.531 nan 8.380 nan 0.000 0.485 59 V N 1.914 121.785 119.914 -0.071 0.000 2.515 59 V HA -0.141 4.008 4.120 0.047 0.000 0.250 59 V C 1.544 177.606 176.094 -0.054 0.000 1.058 59 V CA 1.224 63.489 62.300 -0.058 0.000 1.064 59 V CB -0.537 31.243 31.823 -0.072 0.000 0.675 59 V HN 0.681 nan 8.190 nan 0.000 0.461 60 N N 2.916 121.571 118.700 -0.075 0.000 2.120 60 N HA -0.141 4.627 4.740 0.047 0.000 0.188 60 N C 1.472 176.972 175.510 -0.017 0.000 1.024 60 N CA 2.176 55.197 53.050 -0.048 0.000 0.852 60 N CB -0.502 37.950 38.487 -0.058 0.000 1.003 60 N HN 0.898 nan 8.380 nan 0.000 0.424 61 N N -0.714 117.986 118.700 0.000 0.000 2.171 61 N HA 0.066 4.835 4.740 0.047 0.000 0.212 61 N C -0.319 175.205 175.510 0.022 0.000 1.184 61 N CA -0.149 52.911 53.050 0.016 0.000 0.888 61 N CB -0.211 38.295 38.487 0.032 0.000 1.038 61 N HN -0.018 nan 8.380 nan 0.000 0.517 62 N N -0.305 118.407 118.700 0.021 0.000 2.800 62 N HA -0.182 4.586 4.740 0.047 0.000 0.250 62 N C -1.143 174.385 175.510 0.029 0.000 1.078 62 N CA 0.791 53.853 53.050 0.020 0.000 0.804 62 N CB -1.077 37.417 38.487 0.012 0.000 1.135 62 N HN 0.622 nan 8.380 nan 0.000 0.565 63 E N 1.107 121.337 120.200 0.050 0.000 2.313 63 E HA 0.225 4.603 4.350 0.047 0.000 0.272 63 E C 0.205 176.839 176.600 0.057 0.000 1.038 63 E CA -0.391 56.044 56.400 0.060 0.000 0.863 63 E CB 1.021 30.771 29.700 0.083 0.000 1.060 63 E HN 0.041 nan 8.360 nan 0.000 0.402 64 K N 1.218 121.632 120.400 0.023 0.000 2.276 64 K HA 0.228 4.577 4.320 0.047 0.000 0.259 64 K C -0.042 176.609 176.600 0.085 0.000 1.001 64 K CA -0.233 56.020 56.287 -0.056 0.000 0.927 64 K CB 0.339 32.642 32.500 -0.329 0.000 0.969 64 K HN 0.648 nan 8.250 nan 0.000 0.490 65 C N -0.955 118.402 119.300 0.096 0.000 3.336 65 C HA 0.634 5.123 4.460 0.047 0.000 0.339 65 C C -1.089 174.060 174.990 0.264 0.000 1.468 65 C CA -1.192 57.942 59.018 0.193 0.000 1.287 65 C CB 0.649 28.454 27.740 0.108 0.000 1.682 65 C HN 0.614 nan 8.230 nan 0.000 0.451 66 I N 1.604 122.334 120.570 0.267 0.000 2.433 66 I HA 0.524 4.722 4.170 0.047 0.000 0.292 66 I C -0.578 175.676 176.117 0.228 0.000 1.001 66 I CA -0.677 60.814 61.300 0.319 0.000 1.119 66 I CB 1.580 39.811 38.000 0.384 0.000 1.289 66 I HN 0.665 nan 8.210 nan 0.000 0.438 67 I N 6.007 126.730 120.570 0.254 0.000 2.382 67 I HA 0.301 4.499 4.170 0.047 0.000 0.286 67 I C 0.085 176.381 176.117 0.299 0.000 1.002 67 I CA -0.560 60.862 61.300 0.204 0.000 1.135 67 I CB 1.526 39.646 38.000 0.200 0.000 1.288 67 I HN 0.390 nan 8.210 nan 0.000 0.448 68 K N 8.208 128.753 120.400 0.241 0.000 2.404 68 K HA 0.521 4.870 4.320 0.047 0.000 0.257 68 K C -0.889 175.844 176.600 0.223 0.000 1.026 68 K CA -0.477 55.973 56.287 0.272 0.000 0.951 68 K CB 0.689 33.415 32.500 0.377 0.000 1.203 68 K HN 0.577 nan 8.250 nan 0.000 0.446 69 I N 5.439 126.166 120.570 0.261 0.000 2.337 69 I HA 0.094 4.292 4.170 0.047 0.000 0.291 69 I C -0.163 176.071 176.117 0.195 0.000 1.046 69 I CA -0.912 60.520 61.300 0.220 0.000 1.324 69 I CB 0.613 38.767 38.000 0.256 0.000 1.409 69 I HN 0.325 nan 8.210 nan 0.000 0.494 70 L N 7.512 128.836 121.223 0.169 0.000 2.395 70 L HA 0.336 4.704 4.340 0.047 0.000 0.269 70 L C 0.443 177.402 176.870 0.148 0.000 1.133 70 L CA -0.164 54.774 54.840 0.164 0.000 0.812 70 L CB 0.427 42.575 42.059 0.148 0.000 1.125 70 L HN 0.503 nan 8.230 nan 0.000 0.452 71 K N 2.470 122.966 120.400 0.159 0.000 2.090 71 K HA 0.429 4.777 4.320 0.047 0.000 0.249 71 K C -2.245 174.429 176.600 0.123 0.000 0.995 71 K CA -1.657 54.710 56.287 0.134 0.000 0.914 71 K CB 0.286 32.868 32.500 0.136 0.000 1.057 71 K HN 0.345 nan 8.250 nan 0.000 0.462 72 P HA -0.036 nan 4.420 nan 0.000 0.262 72 P C -1.154 176.200 177.300 0.091 0.000 1.199 72 P CA -0.015 63.135 63.100 0.082 0.000 0.763 72 P CB 0.313 32.051 31.700 0.062 0.000 0.790 73 V N 0.662 120.624 119.914 0.080 0.000 3.087 73 V HA 0.499 4.648 4.120 0.047 0.000 0.306 73 V C -0.171 175.957 176.094 0.057 0.000 1.187 73 V CA -1.528 60.811 62.300 0.066 0.000 0.999 73 V CB 2.051 33.897 31.823 0.038 0.000 1.049 73 V HN 0.178 nan 8.190 nan 0.000 0.431 74 K N 2.381 122.811 120.400 0.050 0.000 2.550 74 K HA -0.023 4.325 4.320 0.047 0.000 0.280 74 K C 1.246 177.885 176.600 0.065 0.000 0.987 74 K CA 0.912 57.232 56.287 0.056 0.000 1.048 74 K CB 0.872 33.406 32.500 0.056 0.000 0.879 74 K HN 1.059 nan 8.250 nan 0.000 0.491 75 K N 3.853 124.300 120.400 0.078 0.000 2.515 75 K HA -0.152 4.197 4.320 0.047 0.000 0.196 75 K C 1.396 178.063 176.600 0.112 0.000 1.038 75 K CA 1.530 57.875 56.287 0.096 0.000 0.967 75 K CB -0.005 32.558 32.500 0.105 0.000 0.780 75 K HN 0.599 nan 8.250 nan 0.000 0.483 76 K N 1.901 122.375 120.400 0.124 0.000 2.025 76 K HA -0.209 4.139 4.320 0.047 0.000 0.207 76 K C 2.168 178.857 176.600 0.149 0.000 1.049 76 K CA 1.565 57.976 56.287 0.207 0.000 0.933 76 K CB -0.265 32.371 32.500 0.227 0.000 0.714 76 K HN 0.201 nan 8.250 nan 0.000 0.438 77 K N 0.795 121.234 120.400 0.064 0.000 2.103 77 K HA -0.169 4.179 4.320 0.047 0.000 0.207 77 K C 1.891 178.474 176.600 -0.028 0.000 1.048 77 K CA 1.685 57.960 56.287 -0.021 0.000 0.930 77 K CB -0.160 32.307 32.500 -0.055 0.000 0.716 77 K HN 0.221 nan 8.250 nan 0.000 0.444 78 I N 2.080 122.663 120.570 0.022 0.000 2.353 78 I HA -0.210 3.988 4.170 0.047 0.000 0.248 78 I C 2.015 178.146 176.117 0.022 0.000 1.119 78 I CA 1.282 62.602 61.300 0.034 0.000 1.417 78 I CB -0.132 37.916 38.000 0.080 0.000 1.078 78 I HN 0.162 nan 8.210 nan 0.000 0.421 79 K N 0.437 120.872 120.400 0.058 0.000 2.288 79 K HA -0.095 4.253 4.320 0.047 0.000 0.201 79 K C 2.181 178.801 176.600 0.033 0.000 1.048 79 K CA 0.735 57.067 56.287 0.075 0.000 0.956 79 K CB -0.271 32.316 32.500 0.145 0.000 0.746 79 K HN 0.231 nan 8.250 nan 0.000 0.461 80 R N 2.031 122.422 120.500 -0.182 0.000 2.061 80 R HA -0.177 4.191 4.340 0.047 0.000 0.230 80 R C 2.408 178.596 176.300 -0.186 0.000 1.140 80 R CA 1.912 57.667 56.100 -0.576 0.000 0.940 80 R CB -0.114 29.639 30.300 -0.911 0.000 0.839 80 R HN 0.397 nan 8.270 nan 0.000 0.429 81 E N 0.254 120.387 120.200 -0.111 0.000 2.118 81 E HA -0.220 4.158 4.350 0.047 0.000 0.195 81 E C 1.889 178.499 176.600 0.016 0.000 0.992 81 E CA 1.653 58.051 56.400 -0.003 0.000 0.804 81 E CB -0.138 29.582 29.700 0.034 0.000 0.741 81 E HN 0.466 nan 8.360 nan 0.000 0.458 82 I N 0.370 120.934 120.570 -0.011 0.000 2.286 82 I HA -0.189 4.009 4.170 0.047 0.000 0.245 82 I C 2.523 178.619 176.117 -0.035 0.000 1.104 82 I CA 0.943 62.222 61.300 -0.036 0.000 1.397 82 I CB -0.149 37.804 38.000 -0.078 0.000 1.072 82 I HN 0.043 nan 8.210 nan 0.000 0.417 83 K N 1.613 122.016 120.400 0.005 0.000 2.057 83 K HA -0.113 4.236 4.320 0.047 0.000 0.207 83 K C 1.842 178.448 176.600 0.010 0.000 1.049 83 K CA 1.686 58.002 56.287 0.048 0.000 0.931 83 K CB -0.419 32.200 32.500 0.198 0.000 0.714 83 K HN 0.248 nan 8.250 nan 0.000 0.440 84 I N 0.244 120.795 120.570 -0.031 0.000 2.179 84 I HA -0.285 3.913 4.170 0.047 0.000 0.242 84 I C 2.036 178.007 176.117 -0.242 0.000 1.088 84 I CA 1.106 62.299 61.300 -0.178 0.000 1.357 84 I CB -0.233 37.650 38.000 -0.195 0.000 1.051 84 I HN 0.095 nan 8.210 nan 0.000 0.409 85 L N -0.020 121.090 121.223 -0.187 0.000 2.083 85 L HA -0.254 4.115 4.340 0.047 0.000 0.209 85 L C 2.611 179.394 176.870 -0.146 0.000 1.083 85 L CA 1.466 56.177 54.840 -0.215 0.000 0.752 85 L CB -0.603 41.425 42.059 -0.050 0.000 0.899 85 L HN 0.294 nan 8.230 nan 0.000 0.433 86 Q N -0.387 119.356 119.800 -0.095 0.000 2.079 86 Q HA -0.169 4.200 4.340 0.047 0.000 0.200 86 Q C 2.036 178.013 176.000 -0.039 0.000 0.974 86 Q CA 1.356 57.123 55.803 -0.060 0.000 0.840 86 Q CB -0.094 28.613 28.738 -0.051 0.000 0.898 86 Q HN 0.477 nan 8.270 nan 0.000 0.430 87 N N 0.376 119.041 118.700 -0.060 0.000 2.166 87 N HA -0.102 4.666 4.740 0.047 0.000 0.186 87 N C 1.508 177.044 175.510 0.044 0.000 1.019 87 N CA 1.049 54.103 53.050 0.007 0.000 0.856 87 N CB -0.016 38.407 38.487 -0.105 0.000 0.993 87 N HN 0.239 nan 8.380 nan 0.000 0.426 88 L N -0.178 121.005 121.223 -0.067 0.000 2.529 88 L HA 0.172 4.541 4.340 0.047 0.000 0.223 88 L C 0.765 177.638 176.870 0.004 0.000 1.113 88 L CA -0.379 54.465 54.840 0.006 0.000 0.861 88 L CB -0.008 41.880 42.059 -0.284 0.000 1.012 88 L HN 0.089 nan 8.230 nan 0.000 0.461 89 C N 1.678 120.948 119.300 -0.049 0.000 2.465 89 C HA 0.233 4.722 4.460 0.047 0.000 0.402 89 C C 1.904 176.865 174.990 -0.048 0.000 1.448 89 C CA 0.968 59.956 59.018 -0.049 0.000 1.589 89 C CB -0.851 26.871 27.740 -0.030 0.000 2.535 89 C HN 0.889 nan 8.230 nan 0.000 0.600 90 G N 4.169 112.918 108.800 -0.085 0.000 2.268 90 G HA2 -0.105 3.884 3.960 0.047 0.000 0.240 90 G HA3 -0.105 3.884 3.960 0.047 0.000 0.240 90 G C 0.605 175.345 174.900 -0.268 0.000 1.010 90 G CA 0.286 45.313 45.100 -0.122 0.000 0.618 90 G HN 1.699 nan 8.290 nan 0.000 0.516 91 G N 1.660 110.213 108.800 -0.412 0.000 2.559 91 G HA2 0.470 4.458 3.960 0.047 0.000 0.235 91 G HA3 0.470 4.458 3.960 0.047 0.000 0.235 91 G C -1.410 173.190 174.900 -0.499 0.000 1.266 91 G CA 0.147 44.693 45.100 -0.923 0.000 0.847 91 G HN 0.382 nan 8.290 nan 0.000 0.583 92 P HA 0.025 nan 4.420 nan 0.000 0.267 92 P C -0.090 177.113 177.300 -0.161 0.000 1.205 92 P CA -0.102 62.846 63.100 -0.253 0.000 0.765 92 P CB 0.560 32.124 31.700 -0.227 0.000 0.828 93 N N 0.254 118.893 118.700 -0.101 0.000 2.713 93 N HA -0.145 4.624 4.740 0.047 0.000 0.251 93 N C -0.129 175.374 175.510 -0.011 0.000 1.117 93 N CA 0.997 54.015 53.050 -0.052 0.000 0.770 93 N CB -1.339 37.107 38.487 -0.068 0.000 1.137 93 N HN 0.470 nan 8.380 nan 0.000 0.566 94 I N 0.840 121.397 120.570 -0.022 0.000 2.325 94 I HA 0.180 4.378 4.170 0.047 0.000 0.291 94 I C 1.273 177.408 176.117 0.030 0.000 1.019 94 I CA -0.784 60.538 61.300 0.036 0.000 1.302 94 I CB 1.158 39.119 38.000 -0.065 0.000 1.401 94 I HN -0.177 nan 8.210 nan 0.000 0.485 95 V N 7.684 127.661 119.914 0.106 0.000 2.752 95 V HA -0.130 4.018 4.120 0.047 0.000 0.306 95 V C 0.728 176.876 176.094 0.090 0.000 1.099 95 V CA 0.460 62.802 62.300 0.070 0.000 1.240 95 V CB 0.390 32.215 31.823 0.005 0.000 0.887 95 V HN 0.789 nan 8.190 nan 0.000 0.499 96 K N 5.458 125.933 120.400 0.125 0.000 2.227 96 K HA 0.389 4.738 4.320 0.047 0.000 0.280 96 K C -0.703 176.051 176.600 0.257 0.000 1.041 96 K CA -0.787 55.580 56.287 0.132 0.000 0.905 96 K CB 1.028 33.580 32.500 0.086 0.000 1.068 96 K HN 0.614 nan 8.250 nan 0.000 0.470 97 L N 6.582 127.914 121.223 0.181 0.000 2.315 97 L HA 0.165 4.533 4.340 0.047 0.000 0.283 97 L C 0.079 176.917 176.870 -0.054 0.000 1.089 97 L CA 0.458 55.315 54.840 0.029 0.000 0.833 97 L CB 0.556 42.587 42.059 -0.047 0.000 1.170 97 L HN 0.851 nan 8.230 nan 0.000 0.442 98 L N 2.913 124.065 121.223 -0.118 0.000 2.316 98 L HA 0.339 4.707 4.340 0.047 0.000 0.207 98 L C 0.143 176.966 176.870 -0.078 0.000 1.070 98 L CA 0.263 55.061 54.840 -0.069 0.000 0.820 98 L CB 0.112 42.139 42.059 -0.055 0.000 0.992 98 L HN 0.624 nan 8.230 nan 0.000 0.466 99 D N -1.467 118.832 120.400 -0.169 0.000 2.671 99 D HA 0.481 5.149 4.640 0.047 0.000 0.273 99 D C -1.487 174.725 176.300 -0.146 0.000 1.264 99 D CA -0.371 53.577 54.000 -0.086 0.000 0.788 99 D CB 2.415 43.241 40.800 0.043 0.000 1.324 99 D HN -0.180 nan 8.370 nan 0.000 0.424 100 I N 1.424 121.965 120.570 -0.049 0.000 2.512 100 I HA 0.454 4.653 4.170 0.047 0.000 0.287 100 I C -0.250 175.998 176.117 0.218 0.000 1.069 100 I CA -0.911 60.373 61.300 -0.027 0.000 1.056 100 I CB 1.895 39.779 38.000 -0.193 0.000 1.229 100 I HN 0.207 nan 8.210 nan 0.000 0.429 101 V N 2.780 122.882 119.914 0.313 0.000 3.102 101 V HA 0.740 4.888 4.120 0.047 0.000 0.312 101 V C -0.690 175.601 176.094 0.328 0.000 1.135 101 V CA -0.923 61.608 62.300 0.385 0.000 1.022 101 V CB 2.351 34.328 31.823 0.257 0.000 1.056 101 V HN 0.733 nan 8.190 nan 0.000 0.436 102 R N 0.411 120.953 120.500 0.070 0.000 2.744 102 R HA 0.534 4.902 4.340 0.047 0.000 0.279 102 R C -1.542 174.692 176.300 -0.110 0.000 0.977 102 R CA -0.579 55.406 56.100 -0.192 0.000 0.906 102 R CB 2.050 31.937 30.300 -0.689 0.000 1.197 102 R HN 1.052 nan 8.270 nan 0.000 0.463 103 D N 1.063 121.413 120.400 -0.084 0.000 2.312 103 D HA 0.000 4.668 4.640 0.047 0.000 0.252 103 D C 0.816 177.069 176.300 -0.078 0.000 1.150 103 D CA -0.005 53.968 54.000 -0.046 0.000 0.870 103 D CB 1.485 42.281 40.800 -0.007 0.000 1.153 103 D HN 0.469 nan 8.370 nan 0.000 0.457 104 Q N 2.658 122.425 119.800 -0.055 0.000 2.014 104 Q HA -0.301 4.067 4.340 0.047 0.000 0.207 104 Q C 1.661 177.648 176.000 -0.021 0.000 0.993 104 Q CA 1.512 57.281 55.803 -0.057 0.000 0.850 104 Q CB -0.184 28.541 28.738 -0.021 0.000 0.916 104 Q HN 0.770 nan 8.270 nan 0.000 0.417 105 H N -0.807 118.225 119.070 -0.063 0.000 2.352 105 H HA -0.105 4.479 4.556 0.047 0.000 0.299 105 H C 1.808 177.107 175.328 -0.048 0.000 1.097 105 H CA 1.879 57.899 56.048 -0.048 0.000 1.311 105 H CB 0.210 29.952 29.762 -0.034 0.000 1.377 105 H HN 0.439 nan 8.280 nan 0.000 0.504 106 S N -0.757 114.901 115.700 -0.070 0.000 2.523 106 S HA 0.134 4.633 4.470 0.047 0.000 0.217 106 S C 0.518 175.056 174.600 -0.102 0.000 0.996 106 S CA -0.319 57.811 58.200 -0.116 0.000 0.921 106 S CB 0.662 63.843 63.200 -0.032 0.000 0.829 106 S HN 0.257 nan 8.310 nan 0.000 0.495 107 K N 1.500 121.827 120.400 -0.122 0.000 3.117 107 K HA -0.104 4.245 4.320 0.047 0.000 0.269 107 K C -0.762 175.771 176.600 -0.112 0.000 1.098 107 K CA 0.885 57.066 56.287 -0.177 0.000 0.785 107 K CB -3.140 29.254 32.500 -0.176 0.000 1.242 107 K HN 0.582 nan 8.250 nan 0.000 0.491 108 T N 3.382 117.903 114.554 -0.056 0.000 2.737 108 T HA 0.251 4.630 4.350 0.047 0.000 0.296 108 T C -1.869 172.849 174.700 0.029 0.000 0.922 108 T CA -0.943 61.162 62.100 0.009 0.000 1.079 108 T CB 1.208 70.096 68.868 0.035 0.000 0.892 108 T HN 0.074 nan 8.240 nan 0.000 0.514 109 P HA 0.351 nan 4.420 nan 0.000 0.279 109 P C -0.840 176.565 177.300 0.176 0.000 1.239 109 P CA -0.550 62.673 63.100 0.205 0.000 0.789 109 P CB 0.950 32.846 31.700 0.328 0.000 0.933 110 S N 2.185 117.993 115.700 0.181 0.000 2.500 110 S HA 0.509 5.008 4.470 0.047 0.000 0.301 110 S C -0.128 174.500 174.600 0.047 0.000 1.092 110 S CA -0.658 57.615 58.200 0.122 0.000 1.030 110 S CB 0.653 63.918 63.200 0.108 0.000 1.031 110 S HN 0.289 nan 8.310 nan 0.000 0.483 111 L N 3.796 124.999 121.223 -0.032 0.000 2.307 111 L HA 0.558 4.926 4.340 0.047 0.000 0.282 111 L C -0.688 175.915 176.870 -0.444 0.000 1.051 111 L CA -0.810 53.861 54.840 -0.281 0.000 0.804 111 L CB 0.800 42.625 42.059 -0.389 0.000 1.197 111 L HN 0.408 nan 8.230 nan 0.000 0.431 112 I N 2.835 123.059 120.570 -0.575 0.000 2.354 112 I HA 0.455 4.653 4.170 0.047 0.000 0.292 112 I C -0.314 175.453 176.117 -0.583 0.000 0.989 112 I CA -0.230 60.751 61.300 -0.533 0.000 1.188 112 I CB 1.085 38.666 38.000 -0.699 0.000 1.342 112 I HN 0.345 nan 8.210 nan 0.000 0.457 113 F N 2.806 122.725 119.950 -0.052 0.000 2.631 113 F HA 0.404 4.959 4.527 0.048 0.000 0.328 113 F C 0.868 176.688 175.800 0.033 0.000 1.067 113 F CA -0.986 57.014 58.000 0.001 0.000 0.969 113 F CB 0.825 39.851 39.000 0.043 0.000 1.332 113 F HN 0.516 nan 8.300 nan 0.000 0.490 114 E N 0.119 120.484 120.200 0.275 0.000 2.455 114 E HA 0.000 4.379 4.350 0.047 0.000 0.259 114 E C -1.573 175.176 176.600 0.249 0.000 1.245 114 E CA -0.265 56.259 56.400 0.206 0.000 1.013 114 E CB 0.615 30.404 29.700 0.148 0.000 0.978 114 E HN 0.606 nan 8.360 nan 0.000 0.479 115 Y N 0.234 120.596 120.300 0.103 0.000 2.393 115 Y HA 0.444 5.023 4.550 0.049 0.000 0.341 115 Y C -1.347 174.596 175.900 0.072 0.000 0.988 115 Y CA -0.970 57.185 58.100 0.092 0.000 1.078 115 Y CB 1.586 40.100 38.460 0.091 0.000 1.203 115 Y HN 0.311 nan 8.280 nan 0.000 0.453 116 V N 5.641 125.078 119.914 -0.795 0.000 2.495 116 V HA 0.204 4.352 4.120 0.047 0.000 0.298 116 V C -0.508 175.103 176.094 -0.806 0.000 1.031 116 V CA -1.082 60.899 62.300 -0.531 0.000 0.871 116 V CB 1.543 33.205 31.823 -0.268 0.000 0.988 116 V HN 0.779 nan 8.190 nan 0.000 0.432 117 N N 4.188 122.693 118.700 -0.325 0.000 2.739 117 N HA 0.050 4.818 4.740 0.047 0.000 0.266 117 N C -0.091 175.382 175.510 -0.061 0.000 1.168 117 N CA 0.087 53.082 53.050 -0.091 0.000 1.055 117 N CB -0.287 38.298 38.487 0.162 0.000 1.393 117 N HN 0.759 nan 8.380 nan 0.000 0.514 118 N N 0.911 119.540 118.700 -0.118 0.000 2.482 118 N HA 0.164 4.933 4.740 0.047 0.000 0.260 118 N C -1.007 174.493 175.510 -0.016 0.000 1.236 118 N CA 0.221 53.231 53.050 -0.067 0.000 0.938 118 N CB 0.619 39.052 38.487 -0.091 0.000 1.128 118 N HN 0.202 nan 8.380 nan 0.000 0.448 119 T N 1.925 116.470 114.554 -0.014 0.000 2.772 119 T HA 0.114 4.492 4.350 0.047 0.000 0.288 119 T C -0.865 173.806 174.700 -0.049 0.000 0.994 119 T CA -0.498 61.595 62.100 -0.012 0.000 0.951 119 T CB 0.545 69.419 68.868 0.010 0.000 0.933 119 T HN 0.564 nan 8.240 nan 0.000 0.447 120 D N 2.151 122.508 120.400 -0.072 0.000 2.730 120 D HA -0.133 4.535 4.640 0.047 0.000 0.225 120 D C 1.118 177.266 176.300 -0.253 0.000 1.107 120 D CA -0.065 53.847 54.000 -0.147 0.000 0.837 120 D CB 0.281 40.967 40.800 -0.191 0.000 1.171 120 D HN 0.521 nan 8.370 nan 0.000 0.498 121 F N 3.025 122.733 119.950 -0.402 0.000 2.216 121 F HA -0.006 4.550 4.527 0.050 0.000 0.300 121 F C 1.756 177.170 175.800 -0.644 0.000 1.085 121 F CA 0.761 58.280 58.000 -0.802 0.000 1.326 121 F CB -0.508 37.660 39.000 -1.385 0.000 1.027 121 F HN 0.271 nan 8.300 nan 0.000 0.497 122 K N 0.743 120.420 120.400 -1.205 0.000 2.283 122 K HA -0.013 4.335 4.320 0.047 0.000 0.202 122 K C 1.855 178.259 176.600 -0.325 0.000 1.048 122 K CA 1.286 57.155 56.287 -0.696 0.000 0.948 122 K CB -0.148 31.929 32.500 -0.705 0.000 0.742 122 K HN 0.351 nan 8.250 nan 0.000 0.458 123 V N 0.396 120.150 119.914 -0.268 0.000 2.922 123 V HA -0.085 4.064 4.120 0.047 0.000 0.242 123 V C 1.839 177.899 176.094 -0.056 0.000 1.094 123 V CA 0.391 62.617 62.300 -0.125 0.000 1.106 123 V CB -0.047 31.713 31.823 -0.104 0.000 0.799 123 V HN 0.136 nan 8.190 nan 0.000 0.474 124 L N -0.302 120.885 121.223 -0.060 0.000 2.005 124 L HA -0.100 4.269 4.340 0.047 0.000 0.207 124 L C 2.483 179.444 176.870 0.152 0.000 1.072 124 L CA 2.235 57.085 54.840 0.018 0.000 0.744 124 L CB -0.810 41.250 42.059 0.002 0.000 0.895 124 L HN 0.287 nan 8.230 nan 0.000 0.433 125 Y N 0.355 120.635 120.300 -0.034 0.000 2.102 125 Y HA -0.166 4.414 4.550 0.050 0.000 0.280 125 Y C -0.131 175.773 175.900 0.007 0.000 1.178 125 Y CA 1.276 59.375 58.100 -0.002 0.000 1.146 125 Y CB -2.717 35.776 38.460 0.055 0.000 0.968 125 Y HN 0.319 nan 8.280 nan 0.000 0.504 126 P HA -0.083 nan 4.420 nan 0.000 0.228 126 P C 1.442 178.801 177.300 0.098 0.000 1.151 126 P CA 2.123 65.289 63.100 0.110 0.000 0.770 126 P CB -0.233 31.508 31.700 0.069 0.000 0.786 127 T N -4.525 110.084 114.554 0.092 0.000 3.037 127 T HA 0.116 4.495 4.350 0.047 0.000 0.251 127 T C 0.715 175.484 174.700 0.115 0.000 1.079 127 T CA -0.062 62.094 62.100 0.094 0.000 1.067 127 T CB -0.719 68.203 68.868 0.090 0.000 0.948 127 T HN -0.069 nan 8.240 nan 0.000 0.496 128 L N 4.060 125.342 121.223 0.098 0.000 2.513 128 L HA 0.216 4.584 4.340 0.047 0.000 0.272 128 L C 1.288 178.244 176.870 0.143 0.000 1.187 128 L CA -0.427 54.478 54.840 0.110 0.000 0.895 128 L CB 0.368 42.461 42.059 0.058 0.000 1.147 128 L HN 0.430 nan 8.230 nan 0.000 0.483 129 T N -1.606 113.051 114.554 0.171 0.000 2.766 129 T HA -0.021 4.357 4.350 0.047 0.000 0.295 129 T C 0.903 175.684 174.700 0.136 0.000 1.024 129 T CA -0.387 61.815 62.100 0.171 0.000 1.018 129 T CB 1.051 70.018 68.868 0.164 0.000 1.002 129 T HN 0.677 nan 8.240 nan 0.000 0.532 130 D N -0.474 120.002 120.400 0.127 0.000 2.106 130 D HA -0.235 4.434 4.640 0.047 0.000 0.191 130 D C 1.665 177.997 176.300 0.052 0.000 0.997 130 D CA 1.731 55.764 54.000 0.055 0.000 0.834 130 D CB -0.547 40.283 40.800 0.050 0.000 0.956 130 D HN 0.695 nan 8.370 nan 0.000 0.448 131 Y N 1.131 121.417 120.300 -0.023 0.000 2.165 131 Y HA -0.197 4.382 4.550 0.048 0.000 0.286 131 Y C 1.891 177.784 175.900 -0.013 0.000 1.155 131 Y CA 2.148 60.215 58.100 -0.055 0.000 1.164 131 Y CB -0.381 38.038 38.460 -0.067 0.000 0.978 131 Y HN -0.008 nan 8.280 nan 0.000 0.513 132 D N 0.266 120.681 120.400 0.025 0.000 2.133 132 D HA -0.239 4.429 4.640 0.047 0.000 0.195 132 D C 2.333 178.654 176.300 0.035 0.000 0.997 132 D CA 1.936 55.944 54.000 0.013 0.000 0.840 132 D CB -0.348 40.584 40.800 0.220 0.000 0.947 132 D HN 0.458 nan 8.370 nan 0.000 0.452 133 I N 0.880 121.484 120.570 0.057 0.000 2.142 133 I HA -0.261 3.937 4.170 0.047 0.000 0.240 133 I C 2.605 178.792 176.117 0.117 0.000 1.078 133 I CA 1.047 62.404 61.300 0.095 0.000 1.343 133 I CB -0.231 37.814 38.000 0.075 0.000 1.046 133 I HN -0.045 nan 8.210 nan 0.000 0.405 134 R N 0.008 120.481 120.500 -0.045 0.000 2.096 134 R HA -0.254 4.114 4.340 0.047 0.000 0.240 134 R C 2.423 178.669 176.300 -0.089 0.000 1.139 134 R CA 2.182 58.189 56.100 -0.154 0.000 0.952 134 R CB -0.903 29.055 30.300 -0.570 0.000 0.854 134 R HN 0.389 nan 8.270 nan 0.000 0.436 135 Y N 0.604 120.611 120.300 -0.490 0.000 2.145 135 Y HA -0.275 4.306 4.550 0.052 0.000 0.286 135 Y C 2.008 177.748 175.900 -0.266 0.000 1.145 135 Y CA 1.480 59.291 58.100 -0.482 0.000 1.148 135 Y CB -0.398 37.622 38.460 -0.733 0.000 0.981 135 Y HN -0.028 nan 8.280 nan 0.000 0.507 136 Y N -0.119 120.144 120.300 -0.062 0.000 2.224 136 Y HA -0.238 4.341 4.550 0.047 0.000 0.289 136 Y C 2.461 178.268 175.900 -0.154 0.000 1.146 136 Y CA 1.015 59.038 58.100 -0.129 0.000 1.182 136 Y CB -0.574 37.874 38.460 -0.021 0.000 0.983 136 Y HN 0.174 nan 8.280 nan 0.000 0.524 137 I N -1.374 119.244 120.570 0.081 0.000 2.315 137 I HA -0.319 3.879 4.170 0.047 0.000 0.248 137 I C 2.170 178.187 176.117 -0.167 0.000 1.117 137 I CA 1.408 62.731 61.300 0.039 0.000 1.404 137 I CB -1.262 36.873 38.000 0.225 0.000 1.071 137 I HN 0.245 nan 8.210 nan 0.000 0.419 138 Y N 2.381 122.429 120.300 -0.421 0.000 2.145 138 Y HA -0.228 4.337 4.550 0.025 0.000 0.286 138 Y C 2.594 178.201 175.900 -0.489 0.000 1.145 138 Y CA 1.724 59.408 58.100 -0.693 0.000 1.148 138 Y CB 0.040 38.088 38.460 -0.686 0.000 0.981 138 Y HN 0.124 nan 8.280 nan 0.000 0.507 139 E N -0.009 119.975 120.200 -0.359 0.000 2.077 139 E HA -0.206 4.172 4.350 0.047 0.000 0.193 139 E C 2.184 178.627 176.600 -0.261 0.000 0.989 139 E CA 1.231 57.431 56.400 -0.333 0.000 0.800 139 E CB -0.738 28.763 29.700 -0.331 0.000 0.746 139 E HN 0.469 nan 8.360 nan 0.000 0.452 140 L N 0.999 122.098 121.223 -0.206 0.000 2.083 140 L HA -0.115 4.254 4.340 0.047 0.000 0.209 140 L C 2.242 178.973 176.870 -0.231 0.000 1.083 140 L CA 1.321 56.052 54.840 -0.182 0.000 0.752 140 L CB -0.631 41.345 42.059 -0.139 0.000 0.899 140 L HN 0.054 nan 8.230 nan 0.000 0.433 141 L N -0.598 120.442 121.223 -0.305 0.000 2.081 141 L HA -0.275 4.094 4.340 0.047 0.000 0.212 141 L C 2.603 179.267 176.870 -0.343 0.000 1.080 141 L CA 1.528 56.166 54.840 -0.338 0.000 0.754 141 L CB -0.598 41.167 42.059 -0.490 0.000 0.893 141 L HN 0.297 nan 8.230 nan 0.000 0.433 142 K N -0.179 119.983 120.400 -0.397 0.000 2.026 142 K HA -0.175 4.174 4.320 0.047 0.000 0.208 142 K C 2.260 178.758 176.600 -0.170 0.000 1.048 142 K CA 1.429 57.533 56.287 -0.304 0.000 0.929 142 K CB -0.291 32.029 32.500 -0.300 0.000 0.713 142 K HN 0.310 nan 8.250 nan 0.000 0.439 143 A N 1.511 124.241 122.820 -0.150 0.000 1.877 143 A HA -0.149 4.200 4.320 0.047 0.000 0.216 143 A C 2.169 179.711 177.584 -0.070 0.000 1.186 143 A CA 1.342 53.348 52.037 -0.051 0.000 0.620 143 A CB -0.708 18.277 19.000 -0.026 0.000 0.822 143 A HN 0.152 nan 8.150 nan 0.000 0.443 144 L N -0.641 120.462 121.223 -0.199 0.000 2.017 144 L HA -0.194 4.174 4.340 0.047 0.000 0.208 144 L C 2.445 178.994 176.870 -0.536 0.000 1.073 144 L CA 1.783 56.372 54.840 -0.419 0.000 0.745 144 L CB -0.639 41.200 42.059 -0.367 0.000 0.894 144 L HN 0.470 nan 8.230 nan 0.000 0.432 145 D N -0.731 119.515 120.400 -0.257 0.000 2.144 145 D HA -0.284 4.385 4.640 0.047 0.000 0.199 145 D C 2.092 178.297 176.300 -0.158 0.000 0.984 145 D CA 1.216 55.142 54.000 -0.123 0.000 0.834 145 D CB -0.081 40.692 40.800 -0.045 0.000 0.955 145 D HN 0.317 nan 8.370 nan 0.000 0.465 146 Y N 0.593 120.756 120.300 -0.229 0.000 2.200 146 Y HA -0.181 4.394 4.550 0.041 0.000 0.290 146 Y C 2.561 178.325 175.900 -0.227 0.000 1.137 146 Y CA 1.845 59.816 58.100 -0.214 0.000 1.163 146 Y CB -0.531 37.833 38.460 -0.161 0.000 0.988 146 Y HN 0.364 nan 8.280 nan 0.000 0.518 147 C N -0.828 118.365 119.300 -0.178 0.000 2.457 147 C HA -0.110 4.378 4.460 0.047 0.000 0.278 147 C C 2.496 177.370 174.990 -0.193 0.000 1.309 147 C CA 0.961 59.882 59.018 -0.162 0.000 1.735 147 C CB -1.502 26.343 27.740 0.175 0.000 1.992 147 C HN 0.517 nan 8.230 nan 0.000 0.493 148 H N 2.658 121.543 119.070 -0.308 0.000 2.321 148 H HA -0.072 4.507 4.556 0.039 0.000 0.300 148 H C 2.688 177.428 175.328 -0.981 0.000 1.087 148 H CA 2.391 58.027 56.048 -0.687 0.000 1.319 148 H CB -0.933 28.444 29.762 -0.642 0.000 1.379 148 H HN 0.746 nan 8.280 nan 0.000 0.501 149 S N 0.627 115.634 115.700 -1.155 0.000 2.474 149 S HA -0.098 4.401 4.470 0.047 0.000 0.235 149 S C 1.444 175.560 174.600 -0.807 0.000 0.997 149 S CA 0.707 57.874 58.200 -1.721 0.000 0.949 149 S CB 0.058 62.454 63.200 -1.339 0.000 0.766 149 S HN 0.274 nan 8.310 nan 0.000 0.517 150 Q N 0.558 120.006 119.800 -0.587 0.000 2.246 150 Q HA 0.333 4.702 4.340 0.047 0.000 0.202 150 Q C 1.219 177.215 176.000 -0.007 0.000 0.883 150 Q CA 0.523 56.136 55.803 -0.317 0.000 0.952 150 Q CB 0.153 28.691 28.738 -0.335 0.000 1.078 150 Q HN 0.769 nan 8.270 nan 0.000 0.493 151 G N 1.109 109.920 108.800 0.018 0.000 2.132 151 G HA2 -0.258 3.731 3.960 0.047 0.000 0.234 151 G HA3 -0.258 3.731 3.960 0.047 0.000 0.234 151 G C 0.030 175.136 174.900 0.344 0.000 0.989 151 G CA -0.049 45.239 45.100 0.313 0.000 0.676 151 G HN 0.333 nan 8.290 nan 0.000 0.522 152 I N 0.469 121.201 120.570 0.270 0.000 2.545 152 I HA 0.550 4.749 4.170 0.047 0.000 0.292 152 I C 0.486 176.852 176.117 0.415 0.000 1.040 152 I CA -0.956 60.453 61.300 0.181 0.000 1.068 152 I CB 1.779 39.745 38.000 -0.057 0.000 1.251 152 I HN 0.028 nan 8.210 nan 0.000 0.424 153 M N 4.642 124.417 119.600 0.291 0.000 2.209 153 M HA 0.277 4.785 4.480 0.047 0.000 0.355 153 M C 1.119 177.566 176.300 0.245 0.000 1.171 153 M CA -0.482 55.007 55.300 0.316 0.000 1.069 153 M CB 1.406 34.058 32.600 0.087 0.000 1.622 153 M HN 0.631 nan 8.290 nan 0.000 0.459 154 H N 3.937 123.095 119.070 0.148 0.000 2.299 154 H HA 0.019 4.604 4.556 0.049 0.000 0.302 154 H C 0.429 175.691 175.328 -0.109 0.000 1.078 154 H CA 2.025 58.008 56.048 -0.108 0.000 1.323 154 H CB 0.490 30.043 29.762 -0.347 0.000 1.381 154 H HN 0.727 nan 8.280 nan 0.000 0.498 155 R N -0.166 120.359 120.500 0.042 0.000 3.936 155 R HA -0.168 4.201 4.340 0.047 0.000 0.366 155 R C -0.686 175.605 176.300 -0.015 0.000 1.158 155 R CA 0.961 57.059 56.100 -0.004 0.000 0.969 155 R CB -1.651 28.636 30.300 -0.021 0.000 1.504 155 R HN 0.352 nan 8.270 nan 0.000 0.538 156 D N -0.160 120.295 120.400 0.091 0.000 3.279 156 D HA 0.125 4.793 4.640 0.047 0.000 0.336 156 D C -0.658 175.677 176.300 0.058 0.000 1.512 156 D CA -0.131 53.900 54.000 0.051 0.000 0.754 156 D CB 0.774 41.529 40.800 -0.075 0.000 1.278 156 D HN -0.016 nan 8.370 nan 0.000 0.553 157 V N 2.477 122.398 119.914 0.012 0.000 2.529 157 V HA 0.279 4.428 4.120 0.047 0.000 0.292 157 V C 0.442 176.312 176.094 -0.373 0.000 1.028 157 V CA 0.675 62.852 62.300 -0.204 0.000 1.074 157 V CB 0.473 32.203 31.823 -0.154 0.000 0.958 157 V HN 0.323 nan 8.190 nan 0.000 0.481 158 K N 4.093 124.170 120.400 -0.539 0.000 2.685 158 K HA 0.435 4.783 4.320 0.047 0.000 0.290 158 K C -2.908 173.273 176.600 -0.697 0.000 1.018 158 K CA -1.451 54.242 56.287 -0.990 0.000 0.860 158 K CB 1.157 32.959 32.500 -1.162 0.000 1.498 158 K HN 0.100 nan 8.250 nan 0.000 0.390 159 P HA -0.160 nan 4.420 nan 0.000 0.216 159 P C 0.605 177.376 177.300 -0.881 0.000 1.150 159 P CA 1.491 64.009 63.100 -0.970 0.000 0.837 159 P CB -0.139 30.460 31.700 -1.836 0.000 0.786 160 H N -1.412 117.319 119.070 -0.566 0.000 2.456 160 H HA -0.031 4.554 4.556 0.048 0.000 0.296 160 H C 1.059 176.284 175.328 -0.172 0.000 1.079 160 H CA 1.129 57.067 56.048 -0.183 0.000 1.322 160 H CB -0.522 29.194 29.762 -0.076 0.000 1.388 160 H HN 0.108 nan 8.280 nan 0.000 0.538 161 N N 0.146 118.759 118.700 -0.144 0.000 2.268 161 N HA 0.059 4.827 4.740 0.047 0.000 0.204 161 N C -0.873 174.506 175.510 -0.218 0.000 1.124 161 N CA 0.161 53.111 53.050 -0.165 0.000 0.838 161 N CB 1.102 39.487 38.487 -0.169 0.000 0.994 161 N HN 0.014 nan 8.380 nan 0.000 0.489 162 V N 2.144 121.934 119.914 -0.208 0.000 2.325 162 V HA 0.322 4.470 4.120 0.047 0.000 0.280 162 V C -0.229 175.791 176.094 -0.124 0.000 1.016 162 V CA -0.598 61.598 62.300 -0.173 0.000 0.818 162 V CB 1.246 32.967 31.823 -0.170 0.000 1.019 162 V HN 0.073 nan 8.190 nan 0.000 0.434 163 M N 5.722 125.255 119.600 -0.112 0.000 2.185 163 M HA 0.520 5.028 4.480 0.047 0.000 0.357 163 M C -0.500 175.741 176.300 -0.097 0.000 1.260 163 M CA 0.058 55.296 55.300 -0.103 0.000 1.124 163 M CB 0.952 33.480 32.600 -0.121 0.000 1.600 163 M HN 0.381 nan 8.290 nan 0.000 0.467 164 I N 2.242 122.751 120.570 -0.103 0.000 2.447 164 I HA 0.179 4.378 4.170 0.047 0.000 0.287 164 I C -0.238 175.855 176.117 -0.039 0.000 1.023 164 I CA -0.664 60.565 61.300 -0.118 0.000 1.083 164 I CB 2.064 39.869 38.000 -0.326 0.000 1.245 164 I HN 0.482 nan 8.210 nan 0.000 0.434 165 D N 5.261 125.680 120.400 0.031 0.000 2.441 165 D HA 0.050 4.719 4.640 0.047 0.000 0.221 165 D C 1.014 177.428 176.300 0.191 0.000 1.156 165 D CA 0.111 54.162 54.000 0.084 0.000 0.896 165 D CB 0.579 41.418 40.800 0.066 0.000 1.028 165 D HN 0.475 nan 8.370 nan 0.000 0.509 166 H N 3.468 122.580 119.070 0.070 0.000 2.321 166 H HA -0.134 4.450 4.556 0.047 0.000 0.300 166 H C 1.597 177.008 175.328 0.138 0.000 1.087 166 H CA 2.301 58.435 56.048 0.143 0.000 1.319 166 H CB 0.262 30.085 29.762 0.101 0.000 1.379 166 H HN 0.628 nan 8.280 nan 0.000 0.501 167 E N -0.065 120.169 120.200 0.057 0.000 2.058 167 E HA -0.151 4.227 4.350 0.047 0.000 0.194 167 E C 1.991 178.601 176.600 0.016 0.000 0.997 167 E CA 1.521 57.908 56.400 -0.021 0.000 0.801 167 E CB -0.201 29.508 29.700 0.015 0.000 0.746 167 E HN 0.520 nan 8.360 nan 0.000 0.450 168 L N -0.133 121.134 121.223 0.074 0.000 2.492 168 L HA 0.144 4.513 4.340 0.047 0.000 0.223 168 L C 0.693 177.635 176.870 0.120 0.000 1.132 168 L CA 0.252 55.140 54.840 0.079 0.000 0.850 168 L CB -0.135 41.975 42.059 0.086 0.000 0.966 168 L HN 0.178 nan 8.230 nan 0.000 0.454 169 R N 0.474 121.097 120.500 0.204 0.000 3.525 169 R HA -0.180 4.188 4.340 0.047 0.000 0.276 169 R C 0.236 176.803 176.300 0.445 0.000 1.116 169 R CA 0.635 56.945 56.100 0.350 0.000 0.745 169 R CB -1.574 28.739 30.300 0.023 0.000 1.185 169 R HN 0.274 nan 8.270 nan 0.000 0.454 170 K N 1.371 121.970 120.400 0.332 0.000 2.159 170 K HA 0.548 4.896 4.320 0.047 0.000 0.266 170 K C -0.701 176.025 176.600 0.210 0.000 0.975 170 K CA -0.573 55.855 56.287 0.234 0.000 0.865 170 K CB 1.107 33.687 32.500 0.133 0.000 1.087 170 K HN 0.184 nan 8.250 nan 0.000 0.446 171 L N 3.338 124.653 121.223 0.153 0.000 2.388 171 L HA 0.630 4.999 4.340 0.047 0.000 0.264 171 L C -1.442 175.436 176.870 0.013 0.000 0.998 171 L CA -0.769 54.114 54.840 0.070 0.000 0.817 171 L CB 1.723 43.840 42.059 0.097 0.000 1.338 171 L HN 0.638 nan 8.230 nan 0.000 0.414 172 R N 3.945 124.432 120.500 -0.021 0.000 2.621 172 R HA 0.449 4.817 4.340 0.047 0.000 0.284 172 R C -1.507 174.771 176.300 -0.037 0.000 0.998 172 R CA -0.840 55.250 56.100 -0.016 0.000 0.895 172 R CB 2.057 32.347 30.300 -0.016 0.000 1.195 172 R HN 0.596 nan 8.270 nan 0.000 0.450 173 L N 5.192 126.418 121.223 0.006 0.000 2.283 173 L HA 0.414 4.783 4.340 0.047 0.000 0.287 173 L C 0.059 176.980 176.870 0.084 0.000 1.073 173 L CA -0.084 54.718 54.840 -0.063 0.000 0.822 173 L CB 0.020 42.015 42.059 -0.106 0.000 1.186 173 L HN 0.668 nan 8.230 nan 0.000 0.436 174 I N 0.815 121.332 120.570 -0.088 0.000 3.660 174 I HA 0.608 4.806 4.170 0.047 0.000 0.285 174 I C -0.244 175.753 176.117 -0.200 0.000 1.266 174 I CA -0.927 60.331 61.300 -0.069 0.000 0.987 174 I CB 0.714 38.601 38.000 -0.189 0.000 1.417 174 I HN 0.596 nan 8.210 nan 0.000 0.590 175 D N 0.929 121.230 120.400 -0.165 0.000 3.617 175 D HA -0.228 4.441 4.640 0.047 0.000 0.226 175 D C -0.844 175.202 176.300 -0.424 0.000 1.125 175 D CA 0.798 54.701 54.000 -0.161 0.000 1.083 175 D CB -0.571 40.160 40.800 -0.115 0.000 0.833 175 D HN 0.647 nan 8.370 nan 0.000 0.399 176 W N 1.622 122.868 121.300 -0.090 0.000 3.325 176 W HA 0.444 5.129 4.660 0.042 0.000 0.370 176 W C 2.198 178.607 176.519 -0.183 0.000 1.169 176 W CA 0.012 57.242 57.345 -0.192 0.000 1.874 176 W CB 0.185 29.606 29.460 -0.066 0.000 1.076 176 W HN 0.478 nan 8.180 nan 0.000 0.684 177 G N 0.112 108.881 108.800 -0.053 0.000 2.509 177 G HA2 -0.156 3.833 3.960 0.047 0.000 0.218 177 G HA3 -0.156 3.833 3.960 0.047 0.000 0.218 177 G C 1.241 176.057 174.900 -0.140 0.000 1.124 177 G CA 0.611 45.667 45.100 -0.072 0.000 0.776 177 G HN 0.304 nan 8.290 nan 0.000 0.547 178 L N 0.114 121.223 121.223 -0.189 0.000 2.664 178 L HA 0.386 4.754 4.340 0.047 0.000 0.233 178 L C 1.698 178.486 176.870 -0.136 0.000 1.113 178 L CA -0.404 54.348 54.840 -0.146 0.000 0.896 178 L CB 0.186 42.169 42.059 -0.127 0.000 1.163 178 L HN 0.192 nan 8.230 nan 0.000 0.497 179 A N 0.722 123.434 122.820 -0.180 0.000 2.507 179 A HA 0.225 4.573 4.320 0.047 0.000 0.235 179 A C 0.162 177.719 177.584 -0.046 0.000 1.070 179 A CA 0.599 52.581 52.037 -0.091 0.000 0.768 179 A CB 0.293 19.355 19.000 0.104 0.000 1.011 179 A HN 0.196 nan 8.150 nan 0.000 0.502 180 E N -0.241 119.939 120.200 -0.034 0.000 2.413 180 E HA 0.429 4.807 4.350 0.047 0.000 0.277 180 E C -1.546 175.033 176.600 -0.035 0.000 0.958 180 E CA -0.443 55.966 56.400 0.015 0.000 0.779 180 E CB 1.357 31.102 29.700 0.074 0.000 1.278 180 E HN 0.454 nan 8.360 nan 0.000 0.456 181 F N 1.546 121.612 119.950 0.193 0.000 2.495 181 F HA 0.101 4.657 4.527 0.049 0.000 0.365 181 F C 0.507 176.332 175.800 0.041 0.000 1.090 181 F CA -0.141 57.947 58.000 0.148 0.000 1.235 181 F CB 0.280 39.412 39.000 0.220 0.000 1.119 181 F HN 0.290 nan 8.300 nan 0.000 0.562 182 Y N 4.822 125.113 120.300 -0.016 0.000 2.350 182 Y HA 0.300 4.882 4.550 0.054 0.000 0.340 182 Y C -0.612 175.133 175.900 -0.258 0.000 1.006 182 Y CA -0.649 57.371 58.100 -0.133 0.000 1.166 182 Y CB 0.037 38.291 38.460 -0.343 0.000 1.168 182 Y HN 0.440 nan 8.280 nan 0.000 0.502 183 H N 7.282 125.948 119.070 -0.672 0.000 2.658 183 H HA 0.268 4.854 4.556 0.050 0.000 0.337 183 H C -2.595 172.173 175.328 -0.934 0.000 1.009 183 H CA -2.122 53.529 56.048 -0.662 0.000 1.231 183 H CB 1.692 31.205 29.762 -0.416 0.000 1.508 183 H HN 0.539 nan 8.280 nan 0.000 0.517 184 P HA 0.011 nan 4.420 nan 0.000 0.262 184 P C 1.153 178.342 177.300 -0.185 0.000 1.199 184 P CA 1.109 64.010 63.100 -0.332 0.000 0.763 184 P CB 0.536 32.195 31.700 -0.069 0.000 0.790 185 G N 2.626 111.363 108.800 -0.104 0.000 2.317 185 G HA2 -0.270 3.718 3.960 0.047 0.000 0.227 185 G HA3 -0.270 3.718 3.960 0.047 0.000 0.227 185 G C 0.341 175.147 174.900 -0.157 0.000 1.042 185 G CA 0.052 45.099 45.100 -0.089 0.000 0.623 185 G HN 0.700 nan 8.290 nan 0.000 0.509 186 K N 2.057 122.302 120.400 -0.258 0.000 2.484 186 K HA 0.278 4.627 4.320 0.047 0.000 0.280 186 K C 0.100 176.384 176.600 -0.526 0.000 1.013 186 K CA 0.317 56.334 56.287 -0.449 0.000 1.029 186 K CB 0.100 32.210 32.500 -0.650 0.000 0.902 186 K HN 0.497 nan 8.250 nan 0.000 0.481 187 E N 3.403 123.331 120.200 -0.453 0.000 2.229 187 E HA 0.119 4.498 4.350 0.047 0.000 0.283 187 E C -1.045 175.270 176.600 -0.475 0.000 1.030 187 E CA -0.342 55.865 56.400 -0.322 0.000 0.836 187 E CB 0.737 30.337 29.700 -0.166 0.000 1.068 187 E HN 0.392 nan 8.360 nan 0.000 0.401 188 Y N 1.046 121.209 120.300 -0.228 0.000 2.567 188 Y HA 0.178 4.757 4.550 0.049 0.000 0.333 188 Y C 0.631 176.550 175.900 0.032 0.000 1.106 188 Y CA -1.156 56.844 58.100 -0.167 0.000 1.157 188 Y CB 1.044 39.253 38.460 -0.419 0.000 1.277 188 Y HN 0.442 nan 8.280 nan 0.000 0.490 189 N N 0.469 119.333 118.700 0.272 0.000 2.492 189 N HA 0.026 4.794 4.740 0.047 0.000 0.262 189 N C 0.430 176.132 175.510 0.319 0.000 1.202 189 N CA 0.023 53.205 53.050 0.220 0.000 0.926 189 N CB 1.407 39.991 38.487 0.160 0.000 1.078 189 N HN 0.579 nan 8.380 nan 0.000 0.454 190 V N 1.231 121.279 119.914 0.224 0.000 3.623 190 V HA 0.289 4.437 4.120 0.047 0.000 0.271 190 V C 0.730 176.861 176.094 0.063 0.000 1.248 190 V CA 0.376 62.766 62.300 0.149 0.000 1.156 190 V CB -0.669 31.207 31.823 0.089 0.000 0.870 190 V HN 0.460 nan 8.190 nan 0.000 0.453 191 R N 1.806 122.358 120.500 0.085 0.000 3.701 191 R HA 0.515 4.884 4.340 0.047 0.000 0.210 191 R C -0.421 175.913 176.300 0.057 0.000 1.598 191 R CA 0.215 56.349 56.100 0.056 0.000 1.427 191 R CB 0.596 30.931 30.300 0.059 0.000 1.339 191 R HN 0.647 nan 8.270 nan 0.000 0.720 192 V N -2.413 117.517 119.914 0.027 0.000 3.181 192 V HA 0.942 5.090 4.120 0.047 0.000 0.308 192 V C -0.281 175.815 176.094 0.003 0.000 1.214 192 V CA -0.823 61.489 62.300 0.021 0.000 1.053 192 V CB 1.645 33.480 31.823 0.021 0.000 1.069 192 V HN 0.631 nan 8.190 nan 0.000 0.441 193 A N 0.644 123.473 122.820 0.016 0.000 2.770 193 A HA 0.157 4.505 4.320 0.047 0.000 0.674 193 A C 0.331 177.961 177.584 0.076 0.000 0.315 193 A CA 0.517 52.584 52.037 0.050 0.000 0.133 193 A CB -1.928 17.116 19.000 0.073 0.000 3.903 193 A HN 2.730 nan 8.150 nan 0.000 0.543 194 S N 0.181 115.966 115.700 0.140 0.000 2.580 194 S HA 0.408 4.907 4.470 0.047 0.000 0.274 194 S C 1.417 176.089 174.600 0.119 0.000 1.329 194 S CA 0.803 59.087 58.200 0.140 0.000 1.036 194 S CB 0.959 64.310 63.200 0.252 0.000 0.919 194 S HN 1.303 nan 8.310 nan 0.000 0.515 195 R N 2.324 122.769 120.500 -0.092 0.000 2.134 195 R HA -0.198 4.170 4.340 0.047 0.000 0.248 195 R C 1.216 177.496 176.300 -0.033 0.000 1.143 195 R CA 2.487 58.504 56.100 -0.138 0.000 0.957 195 R CB -0.699 29.431 30.300 -0.283 0.000 0.867 195 R HN 0.881 nan 8.270 nan 0.000 0.441 196 Y N -1.009 119.351 120.300 0.100 0.000 2.483 196 Y HA -0.108 4.470 4.550 0.046 0.000 0.291 196 Y C 1.316 176.959 175.900 -0.429 0.000 1.143 196 Y CA 0.703 58.699 58.100 -0.175 0.000 1.289 196 Y CB -0.206 38.040 38.460 -0.357 0.000 0.983 196 Y HN 0.090 nan 8.280 nan 0.000 0.556 197 F N -0.660 119.499 119.950 0.348 0.000 2.682 197 F HA 0.251 4.805 4.527 0.045 0.000 0.308 197 F C 0.755 176.737 175.800 0.303 0.000 1.093 197 F CA -0.813 57.385 58.000 0.331 0.000 1.244 197 F CB 0.057 39.177 39.000 0.199 0.000 1.052 197 F HN -0.348 nan 8.300 nan 0.000 0.573 198 K N 1.405 121.966 120.400 0.268 0.000 2.368 198 K HA 0.336 4.684 4.320 0.047 0.000 0.282 198 K C 0.718 177.239 176.600 -0.132 0.000 1.035 198 K CA -0.195 56.132 56.287 0.067 0.000 0.973 198 K CB 0.714 33.209 32.500 -0.008 0.000 0.957 198 K HN 0.219 nan 8.250 nan 0.000 0.474 199 G N 3.284 111.875 108.800 -0.347 0.000 2.507 199 G HA2 0.128 4.117 3.960 0.047 0.000 0.271 199 G HA3 0.128 4.117 3.960 0.047 0.000 0.271 199 G C -1.822 172.661 174.900 -0.696 0.000 1.189 199 G CA -1.427 43.119 45.100 -0.923 0.000 0.859 199 G HN 0.351 nan 8.290 nan 0.000 0.542 200 P HA -0.196 nan 4.420 nan 0.000 0.216 200 P C 1.915 179.119 177.300 -0.160 0.000 1.154 200 P CA 1.669 64.516 63.100 -0.423 0.000 0.865 200 P CB 0.212 31.687 31.700 -0.375 0.000 0.789 201 E N 0.166 120.275 120.200 -0.152 0.000 2.118 201 E HA -0.171 4.207 4.350 0.047 0.000 0.195 201 E C 1.948 178.480 176.600 -0.113 0.000 0.992 201 E CA 1.288 57.648 56.400 -0.068 0.000 0.804 201 E CB -1.369 28.215 29.700 -0.193 0.000 0.741 201 E HN 0.294 nan 8.360 nan 0.000 0.458 202 L N 0.391 121.492 121.223 -0.203 0.000 2.109 202 L HA -0.065 4.304 4.340 0.047 0.000 0.207 202 L C 2.778 179.601 176.870 -0.078 0.000 1.086 202 L CA 0.771 55.516 54.840 -0.157 0.000 0.760 202 L CB -0.451 41.480 42.059 -0.212 0.000 0.910 202 L HN 0.053 nan 8.230 nan 0.000 0.437 203 L N -0.135 121.033 121.223 -0.093 0.000 2.376 203 L HA -0.064 4.304 4.340 0.047 0.000 0.219 203 L C 1.713 178.570 176.870 -0.021 0.000 1.133 203 L CA 0.448 55.260 54.840 -0.047 0.000 0.816 203 L CB -0.251 41.759 42.059 -0.082 0.000 0.933 203 L HN 0.260 nan 8.230 nan 0.000 0.449 204 V N -5.524 114.378 119.914 -0.020 0.000 3.176 204 V HA 0.259 4.408 4.120 0.047 0.000 0.332 204 V C 0.053 176.137 176.094 -0.017 0.000 1.414 204 V CA -0.497 61.792 62.300 -0.018 0.000 1.133 204 V CB -0.086 31.733 31.823 -0.006 0.000 1.088 204 V HN 0.342 nan 8.190 nan 0.000 0.473 205 D N 0.653 121.051 120.400 -0.003 0.000 2.800 205 D HA -0.190 4.478 4.640 0.047 0.000 0.232 205 D C -0.003 176.302 176.300 0.009 0.000 1.137 205 D CA 1.047 55.055 54.000 0.012 0.000 0.718 205 D CB -0.628 40.181 40.800 0.015 0.000 1.084 205 D HN 0.624 nan 8.370 nan 0.000 0.432 206 L N 0.999 122.221 121.223 -0.002 0.000 2.268 206 L HA 0.114 4.482 4.340 0.047 0.000 0.289 206 L C 1.563 178.482 176.870 0.083 0.000 1.064 206 L CA -0.252 54.579 54.840 -0.015 0.000 0.824 206 L CB 0.555 42.550 42.059 -0.107 0.000 1.202 206 L HN -0.050 nan 8.230 nan 0.000 0.433 207 Q N 1.284 121.135 119.800 0.086 0.000 2.331 207 Q HA -0.040 4.328 4.340 0.047 0.000 0.203 207 Q C -0.182 175.831 176.000 0.021 0.000 0.944 207 Q CA 0.578 56.458 55.803 0.128 0.000 0.892 207 Q CB 0.244 29.008 28.738 0.042 0.000 0.983 207 Q HN 0.766 nan 8.270 nan 0.000 0.482 208 D N 0.510 120.912 120.400 0.003 0.000 2.713 208 D HA 0.006 4.675 4.640 0.047 0.000 0.229 208 D C -0.235 176.081 176.300 0.027 0.000 1.136 208 D CA -0.377 53.619 54.000 -0.007 0.000 1.010 208 D CB -0.763 40.045 40.800 0.013 0.000 1.084 208 D HN 0.147 nan 8.370 nan 0.000 0.495 209 Y N -0.320 120.013 120.300 0.055 0.000 2.496 209 Y HA 0.639 5.216 4.550 0.045 0.000 0.325 209 Y C 0.074 175.947 175.900 -0.046 0.000 1.271 209 Y CA -1.185 56.841 58.100 -0.123 0.000 1.368 209 Y CB 0.643 38.983 38.460 -0.199 0.000 1.415 209 Y HN 0.153 nan 8.280 nan 0.000 0.527 210 D N -2.809 117.635 120.400 0.073 0.000 3.009 210 D HA 0.180 4.848 4.640 0.047 0.000 0.318 210 D C 0.112 176.220 176.300 -0.319 0.000 1.273 210 D CA -0.760 53.041 54.000 -0.330 0.000 1.001 210 D CB 0.083 40.535 40.800 -0.579 0.000 1.411 210 D HN 0.358 nan 8.370 nan 0.000 0.577 211 Y N 0.314 120.399 120.300 -0.358 0.000 2.283 211 Y HA -0.139 4.443 4.550 0.053 0.000 0.285 211 Y C 2.487 178.192 175.900 -0.324 0.000 1.176 211 Y CA 1.533 59.327 58.100 -0.510 0.000 1.229 211 Y CB -1.115 36.766 38.460 -0.966 0.000 0.975 211 Y HN 0.384 nan 8.280 nan 0.000 0.537 212 S N -0.124 115.577 115.700 0.002 0.000 2.507 212 S HA -0.150 4.349 4.470 0.047 0.000 0.235 212 S C 1.895 176.567 174.600 0.120 0.000 0.988 212 S CA 0.928 59.184 58.200 0.093 0.000 0.944 212 S CB -0.785 62.513 63.200 0.164 0.000 0.762 212 S HN 0.483 nan 8.310 nan 0.000 0.526 213 L N 2.405 123.665 121.223 0.062 0.000 2.083 213 L HA -0.078 4.291 4.340 0.047 0.000 0.209 213 L C 1.519 178.466 176.870 0.127 0.000 1.083 213 L CA 1.985 56.843 54.840 0.030 0.000 0.752 213 L CB -0.799 41.167 42.059 -0.154 0.000 0.899 213 L HN 0.020 nan 8.230 nan 0.000 0.433 214 D N -0.473 120.018 120.400 0.152 0.000 2.178 214 D HA -0.157 4.511 4.640 0.047 0.000 0.201 214 D C 2.173 178.577 176.300 0.173 0.000 0.980 214 D CA 1.287 55.401 54.000 0.190 0.000 0.842 214 D CB -0.101 40.883 40.800 0.307 0.000 0.948 214 D HN 0.370 nan 8.370 nan 0.000 0.472 215 M N -0.522 119.186 119.600 0.180 0.000 2.175 215 M HA -0.124 4.384 4.480 0.047 0.000 0.264 215 M C 2.139 178.502 176.300 0.105 0.000 1.063 215 M CA 0.776 56.147 55.300 0.118 0.000 1.119 215 M CB -1.216 31.450 32.600 0.111 0.000 1.377 215 M HN 0.312 nan 8.290 nan 0.000 0.415 216 W N 1.479 122.792 121.300 0.022 0.000 2.379 216 W HA -0.146 4.542 4.660 0.046 0.000 0.307 216 W C 2.019 178.584 176.519 0.076 0.000 1.200 216 W CA 1.805 59.165 57.345 0.025 0.000 1.297 216 W CB -0.492 28.979 29.460 0.017 0.000 1.140 216 W HN 0.227 nan 8.180 nan 0.000 0.507 217 S N 1.563 117.463 115.700 0.334 0.000 2.359 217 S HA -0.227 4.271 4.470 0.047 0.000 0.224 217 S C 1.942 176.637 174.600 0.159 0.000 1.035 217 S CA 1.410 59.804 58.200 0.325 0.000 1.018 217 S CB -1.038 62.322 63.200 0.266 0.000 0.876 217 S HN 0.277 nan 8.310 nan 0.000 0.448 218 L N 1.754 123.005 121.223 0.047 0.000 2.042 218 L HA -0.121 4.248 4.340 0.047 0.000 0.210 218 L C 2.405 179.228 176.870 -0.078 0.000 1.076 218 L CA 2.135 56.963 54.840 -0.019 0.000 0.749 218 L CB -1.694 40.344 42.059 -0.035 0.000 0.893 218 L HN 0.455 nan 8.230 nan 0.000 0.432 219 G N -0.854 107.816 108.800 -0.216 0.000 2.442 219 G HA2 -0.286 3.702 3.960 0.047 0.000 0.219 219 G HA3 -0.286 3.702 3.960 0.047 0.000 0.219 219 G C 1.694 176.374 174.900 -0.367 0.000 1.141 219 G CA 0.970 45.843 45.100 -0.379 0.000 0.763 219 G HN 0.512 nan 8.290 nan 0.000 0.554 220 C N 0.285 119.410 119.300 -0.291 0.000 2.432 220 C HA 0.038 4.526 4.460 0.047 0.000 0.277 220 C C 2.987 177.974 174.990 -0.005 0.000 1.249 220 C CA 1.044 59.963 59.018 -0.165 0.000 1.725 220 C CB -0.843 26.919 27.740 0.038 0.000 2.028 220 C HN 0.469 nan 8.230 nan 0.000 0.477 221 M N -0.541 119.165 119.600 0.177 0.000 2.117 221 M HA -0.143 4.365 4.480 0.047 0.000 0.262 221 M C 2.091 178.413 176.300 0.037 0.000 1.065 221 M CA 1.866 57.274 55.300 0.181 0.000 1.114 221 M CB -0.562 32.100 32.600 0.103 0.000 1.361 221 M HN 0.429 nan 8.290 nan 0.000 0.408 222 F N 1.091 120.922 119.950 -0.199 0.000 2.134 222 F HA -0.130 4.436 4.527 0.065 0.000 0.299 222 F C 2.360 177.913 175.800 -0.412 0.000 1.097 222 F CA 1.374 59.207 58.000 -0.278 0.000 1.264 222 F CB -0.586 38.230 39.000 -0.307 0.000 1.001 222 F HN 0.059 nan 8.300 nan 0.000 0.479 223 A N 0.341 122.788 122.820 -0.622 0.000 1.883 223 A HA -0.100 4.248 4.320 0.047 0.000 0.217 223 A C 2.552 179.802 177.584 -0.557 0.000 1.186 223 A CA 1.872 53.359 52.037 -0.916 0.000 0.624 223 A CB -1.820 16.270 19.000 -1.516 0.000 0.822 223 A HN 0.500 nan 8.150 nan 0.000 0.444 224 G N -0.499 108.131 108.800 -0.282 0.000 2.446 224 G HA2 -0.255 3.733 3.960 0.047 0.000 0.217 224 G HA3 -0.255 3.733 3.960 0.047 0.000 0.217 224 G C 1.658 176.529 174.900 -0.048 0.000 1.168 224 G CA 1.365 46.459 45.100 -0.009 0.000 0.771 224 G HN 0.515 nan 8.290 nan 0.000 0.551 225 M N 0.441 119.948 119.600 -0.156 0.000 2.132 225 M HA 0.085 4.593 4.480 0.047 0.000 0.263 225 M C 2.631 178.735 176.300 -0.326 0.000 1.065 225 M CA 1.359 56.547 55.300 -0.186 0.000 1.122 225 M CB -0.452 31.995 32.600 -0.254 0.000 1.365 225 M HN 0.443 nan 8.290 nan 0.000 0.411 226 I N -3.017 117.171 120.570 -0.637 0.000 2.617 226 I HA -0.069 4.130 4.170 0.047 0.000 0.256 226 I C 1.345 177.075 176.117 -0.645 0.000 1.167 226 I CA 1.272 62.115 61.300 -0.761 0.000 1.469 226 I CB -0.360 36.932 38.000 -1.179 0.000 1.098 226 I HN 0.007 nan 8.210 nan 0.000 0.436 227 F N 1.762 121.544 119.950 -0.281 0.000 2.727 227 F HA 0.362 4.918 4.527 0.048 0.000 0.302 227 F C 0.503 176.290 175.800 -0.022 0.000 1.097 227 F CA -0.505 57.436 58.000 -0.099 0.000 1.330 227 F CB 0.009 39.004 39.000 -0.008 0.000 1.084 227 F HN -0.035 nan 8.300 nan 0.000 0.578 228 R N 1.346 121.895 120.500 0.083 0.000 3.209 228 R HA -0.239 4.129 4.340 0.047 0.000 0.252 228 R C -0.193 176.170 176.300 0.105 0.000 0.958 228 R CA 0.429 56.581 56.100 0.086 0.000 0.651 228 R CB -2.151 28.201 30.300 0.086 0.000 1.142 228 R HN 0.510 nan 8.270 nan 0.000 0.441 229 K N 0.363 120.833 120.400 0.117 0.000 2.761 229 K HA 0.196 4.544 4.320 0.047 0.000 0.257 229 K C -1.029 175.590 176.600 0.031 0.000 1.053 229 K CA -0.454 55.870 56.287 0.062 0.000 1.035 229 K CB 1.344 33.902 32.500 0.097 0.000 1.267 229 K HN 0.049 nan 8.250 nan 0.000 0.505 230 E N 4.880 125.069 120.200 -0.019 0.000 2.151 230 E HA 0.382 4.760 4.350 0.047 0.000 0.275 230 E C -2.297 174.174 176.600 -0.215 0.000 0.936 230 E CA -1.872 54.517 56.400 -0.019 0.000 0.777 230 E CB 1.676 31.435 29.700 0.098 0.000 1.108 230 E HN 0.575 nan 8.360 nan 0.000 0.401 231 P HA 0.137 nan 4.420 nan 0.000 0.281 231 P C 0.630 177.812 177.300 -0.197 0.000 1.249 231 P CA -0.437 62.544 63.100 -0.199 0.000 0.810 231 P CB 0.707 32.163 31.700 -0.406 0.000 1.008 232 F N 1.089 120.859 119.950 -0.299 0.000 2.171 232 F HA -0.003 4.555 4.527 0.052 0.000 0.300 232 F C 0.433 175.986 175.800 -0.412 0.000 1.090 232 F CA 1.099 58.849 58.000 -0.418 0.000 1.293 232 F CB -0.072 38.585 39.000 -0.572 0.000 1.013 232 F HN 0.046 nan 8.300 nan 0.000 0.486 233 F N 0.257 120.139 119.950 -0.112 0.000 2.311 233 F HA 0.214 4.768 4.527 0.045 0.000 0.371 233 F C -0.845 174.946 175.800 -0.014 0.000 1.083 233 F CA -1.147 56.808 58.000 -0.074 0.000 1.113 233 F CB 0.031 39.091 39.000 0.100 0.000 1.349 233 F HN -0.186 nan 8.300 nan 0.000 0.470 234 Y N 2.900 123.153 120.300 -0.077 0.000 2.931 234 Y HA 0.645 5.223 4.550 0.047 0.000 0.330 234 Y C 0.247 176.110 175.900 -0.062 0.000 1.115 234 Y CA -1.362 56.624 58.100 -0.189 0.000 1.283 234 Y CB 0.431 38.724 38.460 -0.278 0.000 1.215 234 Y HN 0.532 nan 8.280 nan 0.000 0.534 235 G N 2.042 110.852 108.800 0.016 0.000 2.434 235 G HA2 0.190 4.179 3.960 0.047 0.000 0.330 235 G HA3 0.190 4.179 3.960 0.047 0.000 0.330 235 G C 0.042 174.894 174.900 -0.080 0.000 1.155 235 G CA -0.413 44.596 45.100 -0.151 0.000 0.917 235 G HN 0.659 nan 8.290 nan 0.000 0.493 236 H N -0.405 118.609 119.070 -0.094 0.000 2.544 236 H HA 0.137 4.722 4.556 0.048 0.000 0.269 236 H C 0.303 175.610 175.328 -0.035 0.000 0.970 236 H CA 0.888 56.886 56.048 -0.084 0.000 1.219 236 H CB 0.614 30.316 29.762 -0.101 0.000 1.421 236 H HN 0.709 nan 8.280 nan 0.000 0.555 237 D N -1.825 118.625 120.400 0.084 0.000 2.692 237 D HA 0.010 4.678 4.640 0.047 0.000 0.290 237 D C 0.558 176.876 176.300 0.030 0.000 1.281 237 D CA -0.641 53.378 54.000 0.032 0.000 0.804 237 D CB 0.345 41.151 40.800 0.010 0.000 1.331 237 D HN -0.272 nan 8.370 nan 0.000 0.432 238 N N -0.310 118.401 118.700 0.019 0.000 2.025 238 N HA -0.160 4.609 4.740 0.047 0.000 0.194 238 N C 1.421 177.010 175.510 0.131 0.000 1.044 238 N CA 1.657 54.740 53.050 0.056 0.000 0.851 238 N CB -1.009 37.514 38.487 0.060 0.000 1.036 238 N HN 0.474 nan 8.380 nan 0.000 0.422 239 H N 0.488 119.550 119.070 -0.014 0.000 2.292 239 H HA -0.146 4.438 4.556 0.047 0.000 0.292 239 H C 1.669 176.984 175.328 -0.021 0.000 1.100 239 H CA 1.724 57.764 56.048 -0.014 0.000 1.238 239 H CB -0.819 28.939 29.762 -0.005 0.000 1.355 239 H HN 0.340 nan 8.280 nan 0.000 0.484 240 D N -0.541 119.929 120.400 0.117 0.000 2.178 240 D HA -0.129 4.540 4.640 0.047 0.000 0.201 240 D C 2.258 178.554 176.300 -0.007 0.000 0.980 240 D CA 0.890 54.906 54.000 0.026 0.000 0.842 240 D CB 0.007 40.802 40.800 -0.008 0.000 0.948 240 D HN 0.228 nan 8.370 nan 0.000 0.472 241 Q N -0.230 119.581 119.800 0.017 0.000 2.050 241 Q HA -0.095 4.273 4.340 0.047 0.000 0.202 241 Q C 1.969 177.942 176.000 -0.044 0.000 0.980 241 Q CA 1.027 56.839 55.803 0.015 0.000 0.840 241 Q CB -0.595 28.167 28.738 0.041 0.000 0.898 241 Q HN 0.372 nan 8.270 nan 0.000 0.424 242 L N -0.580 120.620 121.223 -0.039 0.000 2.046 242 L HA -0.112 4.256 4.340 0.047 0.000 0.208 242 L C 2.099 178.930 176.870 -0.065 0.000 1.077 242 L CA 1.536 56.337 54.840 -0.066 0.000 0.747 242 L CB -0.828 41.196 42.059 -0.057 0.000 0.896 242 L HN 0.161 nan 8.230 nan 0.000 0.432 243 V N -0.001 119.881 119.914 -0.054 0.000 2.332 243 V HA -0.297 3.852 4.120 0.047 0.000 0.248 243 V C 2.718 178.741 176.094 -0.118 0.000 1.055 243 V CA 1.805 64.060 62.300 -0.075 0.000 1.038 243 V CB -0.819 30.974 31.823 -0.050 0.000 0.651 243 V HN 0.425 nan 8.190 nan 0.000 0.450 244 K N -0.079 120.269 120.400 -0.087 0.000 2.063 244 K HA -0.085 4.263 4.320 0.047 0.000 0.208 244 K C 2.003 178.561 176.600 -0.072 0.000 1.048 244 K CA 1.569 57.828 56.287 -0.046 0.000 0.928 244 K CB -0.630 31.889 32.500 0.031 0.000 0.713 244 K HN 0.437 nan 8.250 nan 0.000 0.442 245 I N 1.134 121.553 120.570 -0.251 0.000 2.142 245 I HA -0.271 3.927 4.170 0.047 0.000 0.240 245 I C 2.455 178.529 176.117 -0.071 0.000 1.078 245 I CA 1.334 62.389 61.300 -0.407 0.000 1.343 245 I CB -0.499 37.243 38.000 -0.429 0.000 1.046 245 I HN 0.059 nan 8.210 nan 0.000 0.405 246 A N 0.655 123.478 122.820 0.005 0.000 1.986 246 A HA -0.222 4.127 4.320 0.047 0.000 0.220 246 A C 2.162 179.717 177.584 -0.049 0.000 1.171 246 A CA 1.616 53.700 52.037 0.077 0.000 0.640 246 A CB -0.495 18.545 19.000 0.066 0.000 0.811 246 A HN 0.400 nan 8.150 nan 0.000 0.451 247 K N -0.723 119.550 120.400 -0.211 0.000 2.487 247 K HA 0.151 4.500 4.320 0.047 0.000 0.192 247 K C 1.239 177.830 176.600 -0.015 0.000 1.027 247 K CA 0.631 56.769 56.287 -0.249 0.000 1.054 247 K CB 0.182 32.482 32.500 -0.333 0.000 0.824 247 K HN 0.379 nan 8.250 nan 0.000 0.510 248 V N 0.691 120.646 119.914 0.069 0.000 2.599 248 V HA -0.038 4.110 4.120 0.047 0.000 0.237 248 V C 1.817 177.904 176.094 -0.013 0.000 1.081 248 V CA 0.649 63.020 62.300 0.119 0.000 1.107 248 V CB -0.029 32.005 31.823 0.352 0.000 0.808 248 V HN 0.183 nan 8.190 nan 0.000 0.486 249 L N 0.546 121.783 121.223 0.023 0.000 2.478 249 L HA 0.321 4.689 4.340 0.047 0.000 0.223 249 L C 1.114 178.042 176.870 0.097 0.000 1.140 249 L CA 0.891 55.720 54.840 -0.018 0.000 0.842 249 L CB -0.804 41.152 42.059 -0.172 0.000 0.953 249 L HN 0.599 nan 8.230 nan 0.000 0.452 250 G N -0.442 108.439 108.800 0.136 0.000 2.733 250 G HA2 -0.245 3.743 3.960 0.047 0.000 0.686 250 G HA3 -0.245 3.743 3.960 0.047 0.000 0.686 250 G C 0.245 175.289 174.900 0.240 0.000 1.373 250 G CA -0.131 45.068 45.100 0.166 0.000 0.838 250 G HN 0.005 nan 8.290 nan 0.000 0.588 251 T N -0.366 114.294 114.554 0.177 0.000 3.057 251 T HA 0.090 4.468 4.350 0.047 0.000 0.254 251 T C 1.898 176.632 174.700 0.056 0.000 1.094 251 T CA 1.586 63.752 62.100 0.111 0.000 1.088 251 T CB -0.189 68.763 68.868 0.140 0.000 0.934 251 T HN 0.519 nan 8.240 nan 0.000 0.497 252 D N 1.066 121.512 120.400 0.076 0.000 2.097 252 D HA -0.031 4.637 4.640 0.047 0.000 0.197 252 D C 2.251 178.594 176.300 0.073 0.000 0.984 252 D CA 1.324 55.358 54.000 0.057 0.000 0.826 252 D CB -0.638 40.197 40.800 0.058 0.000 0.973 252 D HN 0.485 nan 8.370 nan 0.000 0.460 253 G N 1.255 110.144 108.800 0.149 0.000 2.440 253 G HA2 -0.240 3.748 3.960 0.047 0.000 0.218 253 G HA3 -0.240 3.748 3.960 0.047 0.000 0.218 253 G C 1.647 176.570 174.900 0.038 0.000 1.154 253 G CA 0.778 46.013 45.100 0.225 0.000 0.767 253 G HN 0.244 nan 8.290 nan 0.000 0.552 254 L N 1.167 122.218 121.223 -0.288 0.000 2.017 254 L HA -0.013 4.355 4.340 0.047 0.000 0.208 254 L C 2.215 178.963 176.870 -0.203 0.000 1.073 254 L CA 1.975 56.389 54.840 -0.710 0.000 0.745 254 L CB -0.677 41.005 42.059 -0.628 0.000 0.894 254 L HN 0.113 nan 8.230 nan 0.000 0.432 255 N N -0.623 118.022 118.700 -0.091 0.000 2.244 255 N HA -0.122 4.647 4.740 0.047 0.000 0.183 255 N C 1.864 177.372 175.510 -0.004 0.000 1.016 255 N CA 1.533 54.560 53.050 -0.040 0.000 0.866 255 N CB -0.171 38.300 38.487 -0.026 0.000 0.980 255 N HN 0.307 nan 8.380 nan 0.000 0.430 256 V N 1.005 120.937 119.914 0.030 0.000 2.295 256 V HA -0.245 3.904 4.120 0.047 0.000 0.246 256 V C 2.116 178.268 176.094 0.096 0.000 1.049 256 V CA 1.443 63.776 62.300 0.055 0.000 1.024 256 V CB -0.723 31.149 31.823 0.082 0.000 0.648 256 V HN 0.250 nan 8.190 nan 0.000 0.447 257 Y N 0.705 121.004 120.300 -0.001 0.000 2.070 257 Y HA -0.244 4.335 4.550 0.048 0.000 0.280 257 Y C 2.238 178.211 175.900 0.122 0.000 1.148 257 Y CA 1.689 59.843 58.100 0.091 0.000 1.125 257 Y CB -0.612 37.875 38.460 0.044 0.000 0.975 257 Y HN 0.130 nan 8.280 nan 0.000 0.492 258 L N 0.243 121.416 121.223 -0.084 0.000 1.990 258 L HA -0.349 4.020 4.340 0.047 0.000 0.213 258 L C 2.396 179.198 176.870 -0.113 0.000 1.072 258 L CA 1.773 56.507 54.840 -0.177 0.000 0.755 258 L CB -0.900 41.099 42.059 -0.100 0.000 0.889 258 L HN 0.297 nan 8.230 nan 0.000 0.432 259 N N 0.409 119.066 118.700 -0.070 0.000 2.036 259 N HA -0.249 4.520 4.740 0.047 0.000 0.195 259 N C 1.774 177.221 175.510 -0.106 0.000 1.037 259 N CA 1.756 54.766 53.050 -0.067 0.000 0.855 259 N CB -0.315 38.145 38.487 -0.046 0.000 1.033 259 N HN 0.354 nan 8.380 nan 0.000 0.423 260 K N 0.028 120.338 120.400 -0.150 0.000 2.063 260 K HA -0.157 4.191 4.320 0.047 0.000 0.208 260 K C 1.309 177.643 176.600 -0.444 0.000 1.048 260 K CA 1.423 57.519 56.287 -0.319 0.000 0.928 260 K CB -0.253 31.982 32.500 -0.441 0.000 0.713 260 K HN 0.206 nan 8.250 nan 0.000 0.442 261 Y N 0.110 120.330 120.300 -0.134 0.000 2.482 261 Y HA 0.257 4.834 4.550 0.045 0.000 0.270 261 Y C -0.206 175.630 175.900 -0.106 0.000 1.152 261 Y CA 0.162 58.190 58.100 -0.121 0.000 1.292 261 Y CB 0.396 38.740 38.460 -0.192 0.000 1.070 261 Y HN 0.016 nan 8.280 nan 0.000 0.528 262 R N 0.242 120.730 120.500 -0.020 0.000 3.125 262 R HA -0.149 4.219 4.340 0.047 0.000 0.258 262 R C -1.549 174.737 176.300 -0.023 0.000 0.968 262 R CA 0.351 56.436 56.100 -0.025 0.000 0.656 262 R CB -2.504 27.787 30.300 -0.015 0.000 1.251 262 R HN 0.242 nan 8.270 nan 0.000 0.428 263 I N 0.791 121.331 120.570 -0.049 0.000 2.436 263 I HA 0.244 4.442 4.170 0.047 0.000 0.289 263 I C 0.264 176.346 176.117 -0.057 0.000 1.010 263 I CA -0.622 60.644 61.300 -0.057 0.000 1.098 263 I CB 1.894 39.837 38.000 -0.095 0.000 1.266 263 I HN 0.135 nan 8.210 nan 0.000 0.434 264 E N 6.449 126.623 120.200 -0.043 0.000 2.191 264 E HA 0.496 4.875 4.350 0.047 0.000 0.278 264 E C -0.931 175.642 176.600 -0.045 0.000 0.972 264 E CA -0.829 55.547 56.400 -0.041 0.000 0.804 264 E CB 2.118 31.799 29.700 -0.031 0.000 1.110 264 E HN 0.417 nan 8.360 nan 0.000 0.394 265 L N 2.550 123.741 121.223 -0.053 0.000 2.439 265 L HA 0.030 4.398 4.340 0.047 0.000 0.269 265 L C 0.799 177.636 176.870 -0.055 0.000 1.179 265 L CA -0.378 54.423 54.840 -0.065 0.000 0.828 265 L CB 0.278 42.288 42.059 -0.082 0.000 1.106 265 L HN 0.663 nan 8.230 nan 0.000 0.467 266 D N 4.599 124.964 120.400 -0.058 0.000 2.531 266 D HA -0.060 4.608 4.640 0.047 0.000 0.239 266 D C -1.832 174.442 176.300 -0.044 0.000 1.144 266 D CA -1.038 52.945 54.000 -0.028 0.000 0.869 266 D CB 1.372 42.181 40.800 0.015 0.000 1.160 266 D HN 0.209 nan 8.370 nan 0.000 0.484 267 P HA -0.254 nan 4.420 nan 0.000 0.217 267 P C 1.302 178.591 177.300 -0.017 0.000 1.158 267 P CA 2.387 65.477 63.100 -0.018 0.000 0.887 267 P CB 0.003 31.701 31.700 -0.004 0.000 0.792 268 Q N -1.474 118.327 119.800 0.002 0.000 2.172 268 Q HA -0.086 4.282 4.340 0.047 0.000 0.200 268 Q C 2.059 178.047 176.000 -0.020 0.000 0.964 268 Q CA 0.779 56.592 55.803 0.017 0.000 0.855 268 Q CB -1.335 27.443 28.738 0.066 0.000 0.918 268 Q HN 0.130 nan 8.270 nan 0.000 0.444 269 L N 1.508 122.658 121.223 -0.122 0.000 2.017 269 L HA -0.173 4.196 4.340 0.047 0.000 0.208 269 L C 2.275 179.048 176.870 -0.162 0.000 1.073 269 L CA 2.296 56.936 54.840 -0.333 0.000 0.745 269 L CB -0.826 40.834 42.059 -0.665 0.000 0.894 269 L HN 0.390 nan 8.230 nan 0.000 0.432 270 E N -0.618 119.514 120.200 -0.113 0.000 2.049 270 E HA -0.287 4.091 4.350 0.047 0.000 0.198 270 E C 2.103 178.681 176.600 -0.036 0.000 1.007 270 E CA 1.626 57.987 56.400 -0.066 0.000 0.809 270 E CB -0.271 29.398 29.700 -0.052 0.000 0.749 270 E HN 0.635 nan 8.360 nan 0.000 0.450 271 A N 0.572 123.376 122.820 -0.026 0.000 1.908 271 A HA -0.183 4.165 4.320 0.047 0.000 0.218 271 A C 2.124 179.711 177.584 0.005 0.000 1.181 271 A CA 1.320 53.352 52.037 -0.009 0.000 0.627 271 A CB -0.678 18.321 19.000 -0.001 0.000 0.818 271 A HN 0.362 nan 8.150 nan 0.000 0.445 272 L N -0.198 121.028 121.223 0.005 0.000 2.046 272 L HA -0.115 4.254 4.340 0.047 0.000 0.208 272 L C 2.512 179.413 176.870 0.052 0.000 1.077 272 L CA 1.680 56.535 54.840 0.026 0.000 0.747 272 L CB -0.570 41.499 42.059 0.017 0.000 0.896 272 L HN 0.186 nan 8.230 nan 0.000 0.432 273 V N -0.400 119.533 119.914 0.031 0.000 2.343 273 V HA -0.017 4.131 4.120 0.047 0.000 0.247 273 V C 1.786 177.999 176.094 0.198 0.000 1.051 273 V CA 1.233 63.583 62.300 0.084 0.000 1.036 273 V CB -1.444 30.393 31.823 0.024 0.000 0.654 273 V HN 0.755 nan 8.190 nan 0.000 0.451 274 G N 0.196 109.040 108.800 0.074 0.000 2.539 274 G HA2 -0.225 3.763 3.960 0.047 0.000 0.256 274 G HA3 -0.225 3.763 3.960 0.047 0.000 0.256 274 G C -0.251 174.603 174.900 -0.077 0.000 1.233 274 G CA 0.073 45.160 45.100 -0.022 0.000 0.936 274 G HN 0.420 nan 8.290 nan 0.000 0.571 275 R N 0.802 121.125 120.500 -0.295 0.000 2.515 275 R HA 0.557 4.925 4.340 0.047 0.000 0.291 275 R C -0.958 175.025 176.300 -0.528 0.000 1.046 275 R CA -0.591 55.367 56.100 -0.236 0.000 0.914 275 R CB 1.433 31.645 30.300 -0.146 0.000 1.191 275 R HN 0.774 nan 8.270 nan 0.000 0.435 276 H N -0.182 118.893 119.070 0.007 0.000 2.806 276 H HA 0.271 4.855 4.556 0.048 0.000 0.367 276 H C -0.076 175.257 175.328 0.008 0.000 1.136 276 H CA -0.581 55.471 56.048 0.007 0.000 1.178 276 H CB 2.522 32.294 29.762 0.017 0.000 1.718 276 H HN 0.622 nan 8.280 nan 0.000 0.540 277 S N 2.122 117.880 115.700 0.096 0.000 2.601 277 S HA 0.200 4.698 4.470 0.047 0.000 0.271 277 S C 0.408 175.037 174.600 0.049 0.000 1.305 277 S CA -0.850 57.380 58.200 0.050 0.000 1.022 277 S CB 1.307 64.516 63.200 0.014 0.000 0.940 277 S HN 0.685 nan 8.310 nan 0.000 0.525 278 R N 1.740 122.254 120.500 0.022 0.000 2.489 278 R HA 0.166 4.534 4.340 0.047 0.000 0.287 278 R C -0.555 175.702 176.300 -0.072 0.000 1.053 278 R CA -0.131 55.959 56.100 -0.017 0.000 1.036 278 R CB 0.296 30.581 30.300 -0.025 0.000 0.966 278 R HN 0.510 nan 8.270 nan 0.000 0.432 279 K N 6.912 127.241 120.400 -0.118 0.000 2.234 279 K HA 0.297 4.646 4.320 0.047 0.000 0.277 279 K C -2.272 174.171 176.600 -0.262 0.000 1.038 279 K CA -2.246 53.941 56.287 -0.166 0.000 0.888 279 K CB 1.285 33.684 32.500 -0.167 0.000 1.091 279 K HN 0.572 nan 8.250 nan 0.000 0.467 280 P HA -0.027 nan 4.420 nan 0.000 0.268 280 P C 0.354 177.565 177.300 -0.148 0.000 1.208 280 P CA -0.060 62.929 63.100 -0.184 0.000 0.777 280 P CB 0.501 32.163 31.700 -0.064 0.000 0.875 281 W N 0.695 122.091 121.300 0.161 0.000 2.388 281 W HA -0.035 4.657 4.660 0.053 0.000 0.294 281 W C 2.265 178.951 176.519 0.278 0.000 1.212 281 W CA 0.129 57.633 57.345 0.265 0.000 1.271 281 W CB -0.788 28.826 29.460 0.256 0.000 1.126 281 W HN 0.244 nan 8.180 nan 0.000 0.535 282 L N 0.829 122.273 121.223 0.368 0.000 2.549 282 L HA -0.161 4.207 4.340 0.047 0.000 0.229 282 L C 2.198 179.140 176.870 0.120 0.000 1.158 282 L CA 0.691 55.691 54.840 0.267 0.000 0.842 282 L CB -0.503 41.663 42.059 0.177 0.000 0.952 282 L HN -0.082 nan 8.230 nan 0.000 0.452 283 K N -0.182 120.191 120.400 -0.045 0.000 2.283 283 K HA -0.093 4.256 4.320 0.047 0.000 0.202 283 K C 1.589 177.950 176.600 -0.398 0.000 1.048 283 K CA 1.295 57.417 56.287 -0.274 0.000 0.948 283 K CB -0.186 32.018 32.500 -0.494 0.000 0.742 283 K HN 0.288 nan 8.250 nan 0.000 0.458 284 F N 0.269 120.151 119.950 -0.114 0.000 2.789 284 F HA 0.185 4.741 4.527 0.048 0.000 0.300 284 F C 1.300 177.131 175.800 0.051 0.000 1.132 284 F CA -0.312 57.563 58.000 -0.207 0.000 1.404 284 F CB -0.235 38.282 39.000 -0.805 0.000 1.114 284 F HN -0.074 nan 8.300 nan 0.000 0.584 285 M N 2.234 122.017 119.600 0.305 0.000 2.239 285 M HA 0.115 4.623 4.480 0.047 0.000 0.348 285 M C -0.384 176.018 176.300 0.170 0.000 1.239 285 M CA 0.228 55.711 55.300 0.304 0.000 1.114 285 M CB 0.280 33.018 32.600 0.231 0.000 1.641 285 M HN 0.283 nan 8.290 nan 0.000 0.453 286 N N 3.282 122.079 118.700 0.160 0.000 2.853 286 N HA 0.524 5.293 4.740 0.047 0.000 0.258 286 N C -0.543 175.029 175.510 0.103 0.000 1.444 286 N CA -0.384 52.729 53.050 0.105 0.000 0.837 286 N CB 0.925 39.470 38.487 0.097 0.000 1.489 286 N HN 0.530 nan 8.380 nan 0.000 0.529 287 A N -1.015 121.853 122.820 0.080 0.000 2.216 287 A HA -0.062 4.286 4.320 0.047 0.000 0.214 287 A C 1.219 178.863 177.584 0.101 0.000 1.160 287 A CA 1.538 53.624 52.037 0.081 0.000 0.725 287 A CB -0.975 18.057 19.000 0.055 0.000 0.784 287 A HN 0.791 nan 8.150 nan 0.000 0.472 288 D N 0.222 120.689 120.400 0.111 0.000 2.240 288 D HA -0.104 4.565 4.640 0.047 0.000 0.206 288 D C 1.524 177.948 176.300 0.207 0.000 0.963 288 D CA 1.263 55.341 54.000 0.130 0.000 0.863 288 D CB -0.071 40.790 40.800 0.102 0.000 0.973 288 D HN 0.527 nan 8.370 nan 0.000 0.501 289 N N -0.255 118.538 118.700 0.155 0.000 2.282 289 N HA -0.054 4.714 4.740 0.047 0.000 0.185 289 N C 1.492 177.002 175.510 0.001 0.000 1.099 289 N CA 0.228 53.315 53.050 0.061 0.000 0.878 289 N CB -0.568 37.965 38.487 0.078 0.000 0.993 289 N HN 0.161 nan 8.380 nan 0.000 0.481 290 Q N 0.859 120.725 119.800 0.110 0.000 2.124 290 Q HA -0.331 4.037 4.340 0.047 0.000 0.215 290 Q C 1.262 177.297 176.000 0.059 0.000 1.015 290 Q CA 2.533 58.393 55.803 0.094 0.000 0.890 290 Q CB -0.476 28.339 28.738 0.129 0.000 0.966 290 Q HN 0.920 nan 8.270 nan 0.000 0.412 291 H N -2.096 116.977 119.070 0.005 0.000 2.563 291 H HA 0.108 4.694 4.556 0.049 0.000 0.272 291 H C 1.029 176.349 175.328 -0.012 0.000 1.005 291 H CA 0.692 56.741 56.048 0.001 0.000 1.171 291 H CB 0.091 29.857 29.762 0.007 0.000 1.351 291 H HN 0.283 nan 8.280 nan 0.000 0.602 292 L N -0.264 120.675 121.223 -0.473 0.000 2.878 292 L HA 0.224 4.592 4.340 0.047 0.000 0.253 292 L C 0.261 176.948 176.870 -0.304 0.000 1.135 292 L CA -0.139 54.454 54.840 -0.412 0.000 0.943 292 L CB 1.224 42.948 42.059 -0.559 0.000 1.307 292 L HN 0.114 nan 8.230 nan 0.000 0.545 293 V N 0.601 120.366 119.914 -0.249 0.000 3.023 293 V HA 0.118 4.266 4.120 0.047 0.000 0.384 293 V C 1.032 177.058 176.094 -0.113 0.000 1.289 293 V CA -0.212 61.932 62.300 -0.261 0.000 1.383 293 V CB -0.448 31.249 31.823 -0.211 0.000 1.388 293 V HN 0.375 nan 8.190 nan 0.000 0.551 294 S N 0.935 116.597 115.700 -0.064 0.000 2.606 294 S HA 0.270 4.769 4.470 0.047 0.000 0.257 294 S C -1.278 173.327 174.600 0.009 0.000 1.327 294 S CA -0.716 57.485 58.200 0.001 0.000 0.984 294 S CB 0.618 63.839 63.200 0.035 0.000 0.941 294 S HN 0.237 nan 8.310 nan 0.000 0.576 295 P HA -0.118 nan 4.420 nan 0.000 0.216 295 P C 1.388 178.725 177.300 0.063 0.000 1.153 295 P CA 1.277 64.409 63.100 0.054 0.000 0.858 295 P CB -0.006 31.730 31.700 0.060 0.000 0.789 296 E N -0.562 119.697 120.200 0.099 0.000 2.106 296 E HA -0.106 4.272 4.350 0.047 0.000 0.192 296 E C 2.084 178.683 176.600 -0.002 0.000 0.984 296 E CA 1.294 57.800 56.400 0.177 0.000 0.806 296 E CB -0.820 29.045 29.700 0.276 0.000 0.750 296 E HN 0.173 nan 8.360 nan 0.000 0.458 297 A N 1.909 124.656 122.820 -0.123 0.000 1.858 297 A HA -0.172 4.177 4.320 0.047 0.000 0.216 297 A C 2.206 179.602 177.584 -0.314 0.000 1.190 297 A CA 1.215 52.982 52.037 -0.451 0.000 0.617 297 A CB -0.469 18.349 19.000 -0.304 0.000 0.827 297 A HN 0.110 nan 8.150 nan 0.000 0.443 298 I N 0.363 120.800 120.570 -0.220 0.000 2.226 298 I HA -0.207 3.991 4.170 0.047 0.000 0.245 298 I C 2.134 178.133 176.117 -0.196 0.000 1.100 298 I CA 2.126 63.292 61.300 -0.224 0.000 1.374 298 I CB -1.569 36.425 38.000 -0.010 0.000 1.057 298 I HN 0.490 nan 8.210 nan 0.000 0.413 299 D N 0.485 120.851 120.400 -0.055 0.000 2.117 299 D HA -0.261 4.407 4.640 0.047 0.000 0.198 299 D C 2.194 178.463 176.300 -0.051 0.000 0.982 299 D CA 0.928 54.953 54.000 0.042 0.000 0.828 299 D CB -0.088 40.824 40.800 0.186 0.000 0.967 299 D HN 0.168 nan 8.370 nan 0.000 0.464 300 F N 0.774 120.434 119.950 -0.483 0.000 2.075 300 F HA -0.082 4.469 4.527 0.041 0.000 0.297 300 F C 1.910 177.403 175.800 -0.511 0.000 1.113 300 F CA 1.067 58.593 58.000 -0.791 0.000 1.218 300 F CB -0.942 37.312 39.000 -1.243 0.000 0.984 300 F HN 0.106 nan 8.300 nan 0.000 0.472 301 L N 0.981 121.794 121.223 -0.682 0.000 2.012 301 L HA -0.236 4.133 4.340 0.047 0.000 0.210 301 L C 2.037 178.470 176.870 -0.729 0.000 1.073 301 L CA 2.608 56.989 54.840 -0.765 0.000 0.748 301 L CB -1.385 40.213 42.059 -0.768 0.000 0.891 301 L HN 0.301 nan 8.230 nan 0.000 0.431 302 D N -0.836 119.218 120.400 -0.577 0.000 2.190 302 D HA -0.236 4.433 4.640 0.047 0.000 0.200 302 D C 1.855 178.102 176.300 -0.090 0.000 0.992 302 D CA 1.468 55.358 54.000 -0.183 0.000 0.854 302 D CB 0.028 40.867 40.800 0.066 0.000 0.936 302 D HN 0.417 nan 8.370 nan 0.000 0.462 303 K N -0.817 119.482 120.400 -0.168 0.000 2.426 303 K HA 0.135 4.483 4.320 0.047 0.000 0.193 303 K C 1.566 178.062 176.600 -0.173 0.000 1.028 303 K CA 0.111 56.342 56.287 -0.094 0.000 1.047 303 K CB 0.470 32.964 32.500 -0.012 0.000 0.821 303 K HN 0.248 nan 8.250 nan 0.000 0.513 304 L N 0.104 121.112 121.223 -0.358 0.000 2.269 304 L HA 0.096 4.464 4.340 0.047 0.000 0.200 304 L C 0.744 177.471 176.870 -0.239 0.000 1.069 304 L CA 0.278 54.915 54.840 -0.339 0.000 0.804 304 L CB 0.003 41.730 42.059 -0.554 0.000 0.987 304 L HN 0.056 nan 8.230 nan 0.000 0.468 305 L N 2.644 123.669 121.223 -0.330 0.000 2.387 305 L HA 0.221 4.589 4.340 0.047 0.000 0.267 305 L C -0.334 176.595 176.870 0.098 0.000 1.197 305 L CA -0.035 54.623 54.840 -0.304 0.000 1.070 305 L CB -0.389 41.408 42.059 -0.437 0.000 1.349 305 L HN 0.159 nan 8.230 nan 0.000 0.422 306 R N 1.073 121.710 120.500 0.228 0.000 2.599 306 R HA 0.231 4.599 4.340 0.047 0.000 0.295 306 R C 0.129 176.528 176.300 0.167 0.000 0.963 306 R CA -0.771 55.433 56.100 0.172 0.000 0.883 306 R CB 1.524 31.904 30.300 0.135 0.000 1.171 306 R HN 0.227 nan 8.270 nan 0.000 0.450 307 Y N 0.173 120.475 120.300 0.003 0.000 2.181 307 Y HA -0.171 4.408 4.550 0.048 0.000 0.288 307 Y C 1.170 176.631 175.900 -0.730 0.000 1.146 307 Y CA 1.292 59.101 58.100 -0.485 0.000 1.164 307 Y CB 0.045 38.094 38.460 -0.686 0.000 0.982 307 Y HN 0.448 nan 8.280 nan 0.000 0.515 308 D N 0.589 120.914 120.400 -0.125 0.000 2.349 308 D HA -0.076 4.593 4.640 0.047 0.000 0.266 308 D C 1.284 177.628 176.300 0.073 0.000 1.293 308 D CA 0.138 54.198 54.000 0.100 0.000 0.926 308 D CB 0.118 41.071 40.800 0.254 0.000 1.090 308 D HN 0.488 nan 8.370 nan 0.000 0.502 309 H N 2.610 121.738 119.070 0.096 0.000 2.489 309 H HA -0.101 4.483 4.556 0.047 0.000 0.293 309 H C 1.091 176.490 175.328 0.119 0.000 1.066 309 H CA 0.742 56.842 56.048 0.088 0.000 1.305 309 H CB 0.076 29.866 29.762 0.046 0.000 1.386 309 H HN 0.507 nan 8.280 nan 0.000 0.551 310 Q N 0.672 120.287 119.800 -0.308 0.000 2.224 310 Q HA -0.081 4.288 4.340 0.047 0.000 0.203 310 Q C 1.623 177.632 176.000 0.015 0.000 0.970 310 Q CA 1.287 57.027 55.803 -0.104 0.000 0.865 310 Q CB 0.226 28.927 28.738 -0.061 0.000 0.922 310 Q HN 0.690 nan 8.270 nan 0.000 0.445 311 E N -0.197 120.031 120.200 0.046 0.000 2.385 311 E HA 0.015 4.394 4.350 0.047 0.000 0.194 311 E C -0.079 176.563 176.600 0.070 0.000 1.013 311 E CA -0.151 56.289 56.400 0.066 0.000 0.866 311 E CB 0.340 30.092 29.700 0.086 0.000 0.832 311 E HN 0.175 nan 8.360 nan 0.000 0.500 312 R N 1.178 121.726 120.500 0.081 0.000 2.643 312 R HA 0.145 4.513 4.340 0.047 0.000 0.270 312 R C 0.184 176.522 176.300 0.063 0.000 1.061 312 R CA -0.205 55.939 56.100 0.072 0.000 1.107 312 R CB 0.507 30.868 30.300 0.101 0.000 0.999 312 R HN 0.030 nan 8.270 nan 0.000 0.460 313 L N 1.600 122.853 121.223 0.050 0.000 2.499 313 L HA 0.008 4.377 4.340 0.047 0.000 0.281 313 L C 1.189 178.105 176.870 0.076 0.000 1.234 313 L CA 0.135 55.019 54.840 0.074 0.000 0.839 313 L CB 0.086 42.210 42.059 0.108 0.000 1.104 313 L HN 0.769 nan 8.230 nan 0.000 0.500 314 T N -0.945 113.651 114.554 0.071 0.000 2.849 314 T HA 0.362 4.740 4.350 0.047 0.000 0.284 314 T C 1.084 175.842 174.700 0.097 0.000 1.004 314 T CA -0.263 61.880 62.100 0.073 0.000 1.021 314 T CB 1.507 70.384 68.868 0.015 0.000 1.013 314 T HN 0.643 nan 8.240 nan 0.000 0.527 315 A N 0.907 123.808 122.820 0.136 0.000 1.933 315 A HA 0.037 4.386 4.320 0.047 0.000 0.218 315 A C 2.270 179.863 177.584 0.014 0.000 1.175 315 A CA 1.070 53.153 52.037 0.076 0.000 0.628 315 A CB -0.990 18.044 19.000 0.057 0.000 0.814 315 A HN 0.873 nan 8.150 nan 0.000 0.444 316 L N -0.427 120.818 121.223 0.037 0.000 2.017 316 L HA -0.202 4.167 4.340 0.047 0.000 0.208 316 L C 2.526 179.404 176.870 0.014 0.000 1.073 316 L CA 2.202 57.047 54.840 0.009 0.000 0.745 316 L CB -0.581 41.491 42.059 0.022 0.000 0.894 316 L HN 0.541 nan 8.230 nan 0.000 0.432 317 E N -0.130 120.094 120.200 0.041 0.000 2.085 317 E HA -0.234 4.145 4.350 0.047 0.000 0.194 317 E C 2.141 178.820 176.600 0.133 0.000 0.994 317 E CA 1.219 57.665 56.400 0.077 0.000 0.801 317 E CB -0.185 29.569 29.700 0.090 0.000 0.743 317 E HN 0.595 nan 8.360 nan 0.000 0.453 318 A N 1.124 124.035 122.820 0.152 0.000 1.940 318 A HA -0.194 4.154 4.320 0.047 0.000 0.219 318 A C 2.139 179.776 177.584 0.088 0.000 1.176 318 A CA 1.414 53.604 52.037 0.256 0.000 0.631 318 A CB -0.498 18.704 19.000 0.336 0.000 0.814 318 A HN 0.161 nan 8.150 nan 0.000 0.446 319 M N -0.079 119.469 119.600 -0.087 0.000 2.374 319 M HA -0.096 4.412 4.480 0.047 0.000 0.264 319 M C 1.924 178.301 176.300 0.129 0.000 1.067 319 M CA 1.702 56.887 55.300 -0.191 0.000 1.103 319 M CB -0.479 31.921 32.600 -0.334 0.000 1.402 319 M HN 0.642 nan 8.290 nan 0.000 0.444 320 T N -3.705 110.927 114.554 0.131 0.000 3.107 320 T HA 0.016 4.394 4.350 0.047 0.000 0.249 320 T C 0.670 175.471 174.700 0.170 0.000 1.096 320 T CA -0.247 61.937 62.100 0.140 0.000 1.012 320 T CB -0.417 68.500 68.868 0.081 0.000 0.977 320 T HN 0.309 nan 8.240 nan 0.000 0.527 321 H N 2.893 122.052 119.070 0.149 0.000 2.972 321 H HA 0.099 4.673 4.556 0.029 0.000 0.343 321 H C -1.762 173.600 175.328 0.056 0.000 1.054 321 H CA -1.297 54.810 56.048 0.098 0.000 1.412 321 H CB 1.450 31.250 29.762 0.063 0.000 1.385 321 H HN -0.015 nan 8.280 nan 0.000 0.600 322 P HA -0.195 nan 4.420 nan 0.000 0.218 322 P C 1.211 178.531 177.300 0.033 0.000 1.146 322 P CA 1.158 64.209 63.100 -0.081 0.000 0.813 322 P CB -0.273 31.323 31.700 -0.174 0.000 0.778 323 Y N -0.234 120.111 120.300 0.075 0.000 2.241 323 Y HA -0.202 4.369 4.550 0.035 0.000 0.286 323 Y C 1.402 176.965 175.900 -0.562 0.000 1.166 323 Y CA 1.579 59.483 58.100 -0.326 0.000 1.203 323 Y CB -0.881 37.138 38.460 -0.736 0.000 0.977 323 Y HN -0.126 nan 8.280 nan 0.000 0.529 324 F N 0.588 120.402 119.950 -0.228 0.000 2.693 324 F HA 0.088 4.631 4.527 0.027 0.000 0.303 324 F C 2.224 177.845 175.800 -0.299 0.000 1.097 324 F CA 0.238 58.022 58.000 -0.360 0.000 1.330 324 F CB -0.766 38.083 39.000 -0.251 0.000 1.067 324 F HN 0.213 nan 8.300 nan 0.000 0.565 325 Q N 1.010 120.769 119.800 -0.069 0.000 2.077 325 Q HA -0.344 4.024 4.340 0.047 0.000 0.206 325 Q C 2.024 177.981 176.000 -0.072 0.000 0.989 325 Q CA 2.285 58.052 55.803 -0.059 0.000 0.853 325 Q CB -0.690 28.019 28.738 -0.049 0.000 0.907 325 Q HN 0.594 nan 8.270 nan 0.000 0.418 326 Q N 0.347 120.112 119.800 -0.058 0.000 2.170 326 Q HA -0.117 4.252 4.340 0.047 0.000 0.203 326 Q C 2.066 178.101 176.000 0.059 0.000 0.976 326 Q CA 1.548 57.356 55.803 0.008 0.000 0.858 326 Q CB 0.122 28.891 28.738 0.052 0.000 0.907 326 Q HN 0.395 nan 8.270 nan 0.000 0.433 327 V N 0.965 120.860 119.914 -0.032 0.000 2.307 327 V HA -0.239 3.909 4.120 0.047 0.000 0.245 327 V C 2.379 178.309 176.094 -0.273 0.000 1.045 327 V CA 2.043 64.252 62.300 -0.152 0.000 1.024 327 V CB -0.552 30.983 31.823 -0.479 0.000 0.651 327 V HN 0.362 nan 8.190 nan 0.000 0.449 328 R N 0.336 120.616 120.500 -0.366 0.000 2.073 328 R HA -0.133 4.235 4.340 0.047 0.000 0.234 328 R C 2.444 178.685 176.300 -0.099 0.000 1.134 328 R CA 1.545 57.498 56.100 -0.246 0.000 0.952 328 R CB -0.691 29.522 30.300 -0.146 0.000 0.850 328 R HN 0.522 nan 8.270 nan 0.000 0.433 329 A N 1.295 124.074 122.820 -0.068 0.000 1.972 329 A HA -0.110 4.238 4.320 0.047 0.000 0.219 329 A C 2.357 179.922 177.584 -0.031 0.000 1.169 329 A CA 1.669 53.682 52.037 -0.041 0.000 0.635 329 A CB -0.540 18.437 19.000 -0.039 0.000 0.810 329 A HN 0.414 nan 8.150 nan 0.000 0.446 330 A N -0.618 122.190 122.820 -0.021 0.000 1.969 330 A HA -0.139 4.210 4.320 0.047 0.000 0.218 330 A C 1.967 179.553 177.584 0.003 0.000 1.169 330 A CA 1.657 53.691 52.037 -0.006 0.000 0.635 330 A CB -0.419 18.607 19.000 0.042 0.000 0.810 330 A HN 0.634 nan 8.150 nan 0.000 0.445 331 E N -0.052 120.149 120.200 0.001 0.000 2.152 331 E HA -0.128 4.251 4.350 0.047 0.000 0.192 331 E C 1.480 178.087 176.600 0.012 0.000 0.983 331 E CA 1.003 57.414 56.400 0.019 0.000 0.818 331 E CB -0.161 29.554 29.700 0.024 0.000 0.758 331 E HN 0.795 nan 8.360 nan 0.000 0.467 332 N N -0.367 118.332 118.700 -0.002 0.000 2.512 332 N HA -0.021 4.747 4.740 0.047 0.000 0.183 332 N C -0.494 175.012 175.510 -0.006 0.000 1.073 332 N CA 0.138 53.187 53.050 -0.002 0.000 0.911 332 N CB 0.316 38.798 38.487 -0.007 0.000 0.964 332 N HN -0.092 nan 8.380 nan 0.000 0.447 333 S N 0.000 115.695 115.700 -0.009 0.000 2.498 333 S HA 0.000 4.498 4.470 0.047 0.000 0.327 333 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 333 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517