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 2zsi_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVNLIESRTV VPLNTWVLIS NFKVAYNILR RPDGTFNRHL AEYLDRKVTA DATA SEQUENCE NANPVDGVFS FDVLIDRRIN LLSRVYRPAY ADQEQPPSIL DLEKPVDGDI DATA SEQUENCE VPVILFFHGG SFAHSSANSA IYDTLCRRLV GLCKCVVVSV NYRRAPENPY DATA SEQUENCE PCAYDDGWIA LNWVNSRSWL KSKKDSKVHI FLAGDSSGGN IAHNVALRAG DATA SEQUENCE ESGIDVLGNI LLNPMFGGNE RTESEKSLDG KYFVTVRDRD WYWKAFLPEG DATA SEQUENCE EDREHPACNP FSPRGKSLEG VSFPKSLVVV AGLDLIRDWQ LAYAEGLKKA DATA SEQUENCE GQEVKLMHLE KATVGFYLLP NNNHFHNVMD EISAFVNAE 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.606 176.600 0.010 0.000 1.382 6 E CA 0.000 56.406 56.400 0.009 0.000 0.976 6 E CB 0.000 29.707 29.700 0.012 0.000 0.812 7 V N 3.026 122.949 119.914 0.016 0.000 2.509 7 V HA 0.298 4.418 4.120 0.001 0.000 0.297 7 V C -0.147 175.959 176.094 0.021 0.000 1.014 7 V CA 1.016 63.329 62.300 0.022 0.000 1.127 7 V CB 0.265 32.108 31.823 0.033 0.000 0.925 7 V HN 0.396 nan 8.190 nan 0.000 0.480 8 N N 4.836 123.546 118.700 0.017 0.000 2.599 8 N HA 0.329 5.069 4.740 0.001 0.000 0.283 8 N C -0.344 175.174 175.510 0.013 0.000 1.160 8 N CA -0.538 52.517 53.050 0.009 0.000 0.869 8 N CB 1.366 39.847 38.487 -0.009 0.000 1.448 8 N HN 0.445 nan 8.380 nan 0.000 0.535 9 L N 3.759 125.011 121.223 0.049 0.000 2.700 9 L HA 0.354 4.695 4.340 0.001 0.000 0.234 9 L C 1.662 178.536 176.870 0.006 0.000 1.156 9 L CA -0.078 54.825 54.840 0.107 0.000 0.946 9 L CB -0.053 42.230 42.059 0.372 0.000 1.216 9 L HN 0.542 nan 8.230 nan 0.000 0.493 10 I N 0.655 121.191 120.570 -0.057 0.000 2.264 10 I HA -0.311 3.860 4.170 0.001 0.000 0.248 10 I C 2.596 178.667 176.117 -0.076 0.000 1.111 10 I CA 1.570 62.808 61.300 -0.103 0.000 1.382 10 I CB -0.033 37.921 38.000 -0.077 0.000 1.060 10 I HN 0.446 nan 8.210 nan 0.000 0.418 11 E N 1.036 121.202 120.200 -0.057 0.000 2.058 11 E HA -0.263 4.087 4.350 0.001 0.000 0.194 11 E C 2.231 178.837 176.600 0.011 0.000 0.997 11 E CA 2.049 58.421 56.400 -0.046 0.000 0.801 11 E CB 0.031 29.661 29.700 -0.117 0.000 0.746 11 E HN 0.545 nan 8.360 nan 0.000 0.450 12 S N 0.111 115.798 115.700 -0.020 0.000 2.447 12 S HA -0.069 4.402 4.470 0.001 0.000 0.233 12 S C 1.822 176.591 174.600 0.280 0.000 1.006 12 S CA 0.451 58.733 58.200 0.136 0.000 0.957 12 S CB -0.225 62.961 63.200 -0.024 0.000 0.773 12 S HN 0.227 nan 8.310 nan 0.000 0.507 13 R N 1.276 121.787 120.500 0.018 0.000 2.189 13 R HA -0.014 4.327 4.340 0.001 0.000 0.218 13 R C 2.472 178.759 176.300 -0.021 0.000 1.074 13 R CA 1.494 57.472 56.100 -0.204 0.000 0.991 13 R CB -0.862 29.111 30.300 -0.544 0.000 0.883 13 R HN 0.800 nan 8.270 nan 0.000 0.457 14 T N -1.593 112.981 114.554 0.033 0.000 2.995 14 T HA -0.037 4.314 4.350 0.001 0.000 0.269 14 T C 1.833 176.588 174.700 0.091 0.000 1.091 14 T CA 1.016 63.145 62.100 0.048 0.000 1.128 14 T CB -0.108 68.789 68.868 0.049 0.000 0.891 14 T HN 0.174 nan 8.240 nan 0.000 0.492 15 V N -0.575 119.430 119.914 0.151 0.000 3.660 15 V HA 0.520 4.640 4.120 0.001 0.000 0.276 15 V C 0.521 176.719 176.094 0.172 0.000 1.317 15 V CA -0.124 62.258 62.300 0.136 0.000 1.097 15 V CB -0.470 31.404 31.823 0.086 0.000 0.863 15 V HN 0.535 nan 8.190 nan 0.000 0.438 16 V N -4.286 115.762 119.914 0.224 0.000 3.078 16 V HA 0.773 4.894 4.120 0.001 0.000 0.311 16 V C -3.042 173.170 176.094 0.198 0.000 1.138 16 V CA -2.577 59.871 62.300 0.246 0.000 1.007 16 V CB 1.234 33.280 31.823 0.370 0.000 1.045 16 V HN 0.082 nan 8.190 nan 0.000 0.432 17 P HA 0.207 nan 4.420 nan 0.000 0.269 17 P C 0.635 178.021 177.300 0.144 0.000 1.215 17 P CA -0.226 62.938 63.100 0.106 0.000 0.780 17 P CB 0.647 32.389 31.700 0.071 0.000 0.898 18 L N 3.186 124.467 121.223 0.097 0.000 2.042 18 L HA -0.219 4.121 4.340 0.001 0.000 0.210 18 L C 1.789 178.755 176.870 0.159 0.000 1.076 18 L CA 2.088 56.998 54.840 0.117 0.000 0.749 18 L CB -1.127 40.952 42.059 0.034 0.000 0.893 18 L HN 0.429 nan 8.230 nan 0.000 0.432 19 N N -2.517 116.233 118.700 0.083 0.000 2.244 19 N HA -0.146 4.594 4.740 0.001 0.000 0.183 19 N C 1.522 177.048 175.510 0.027 0.000 1.016 19 N CA 1.839 54.915 53.050 0.043 0.000 0.866 19 N CB -1.289 37.195 38.487 -0.004 0.000 0.980 19 N HN 0.262 nan 8.380 nan 0.000 0.430 20 T N -0.320 114.263 114.554 0.050 0.000 2.777 20 T HA -0.112 4.239 4.350 0.001 0.000 0.266 20 T C 1.194 175.893 174.700 -0.002 0.000 1.040 20 T CA 1.074 63.175 62.100 0.002 0.000 1.141 20 T CB -0.479 68.418 68.868 0.049 0.000 0.868 20 T HN 0.429 nan 8.240 nan 0.000 0.444 21 W N 1.476 122.771 121.300 -0.008 0.000 2.338 21 W HA -0.156 4.522 4.660 0.030 0.000 0.304 21 W C 2.082 178.566 176.519 -0.058 0.000 1.212 21 W CA 0.691 58.070 57.345 0.057 0.000 1.264 21 W CB -0.469 29.082 29.460 0.152 0.000 1.142 21 W HN -0.053 nan 8.180 nan 0.000 0.512 22 V N 0.717 120.741 119.914 0.183 0.000 2.358 22 V HA -0.303 3.817 4.120 0.001 0.000 0.246 22 V C 2.175 178.110 176.094 -0.264 0.000 1.047 22 V CA 1.866 64.172 62.300 0.011 0.000 1.035 22 V CB -1.185 30.680 31.823 0.070 0.000 0.658 22 V HN 0.279 nan 8.190 nan 0.000 0.452 23 L N -0.132 120.930 121.223 -0.269 0.000 1.994 23 L HA -0.157 4.183 4.340 0.001 0.000 0.208 23 L C 2.243 178.825 176.870 -0.481 0.000 1.071 23 L CA 2.125 56.734 54.840 -0.385 0.000 0.745 23 L CB -0.500 41.405 42.059 -0.257 0.000 0.892 23 L HN 0.159 nan 8.230 nan 0.000 0.431 24 I N -0.878 119.384 120.570 -0.514 0.000 2.315 24 I HA -0.185 3.986 4.170 0.001 0.000 0.248 24 I C 2.503 178.182 176.117 -0.729 0.000 1.117 24 I CA 1.238 62.145 61.300 -0.655 0.000 1.404 24 I CB -1.643 35.614 38.000 -1.238 0.000 1.071 24 I HN 0.254 nan 8.210 nan 0.000 0.419 25 S N 1.075 116.266 115.700 -0.849 0.000 2.402 25 S HA -0.174 4.296 4.470 0.001 0.000 0.229 25 S C 1.804 176.124 174.600 -0.466 0.000 1.021 25 S CA 1.468 59.248 58.200 -0.701 0.000 0.974 25 S CB -0.402 62.110 63.200 -1.147 0.000 0.800 25 S HN 0.475 nan 8.310 nan 0.000 0.484 26 N N 0.842 119.254 118.700 -0.480 0.000 2.120 26 N HA -0.053 4.688 4.740 0.001 0.000 0.188 26 N C 1.316 176.557 175.510 -0.448 0.000 1.024 26 N CA 1.318 54.112 53.050 -0.427 0.000 0.852 26 N CB -0.345 37.844 38.487 -0.497 0.000 1.003 26 N HN 0.250 nan 8.380 nan 0.000 0.424 27 F N 1.340 120.991 119.950 -0.497 0.000 2.102 27 F HA -0.032 4.494 4.527 -0.002 0.000 0.298 27 F C 2.384 177.662 175.800 -0.870 0.000 1.105 27 F CA 1.087 58.603 58.000 -0.807 0.000 1.239 27 F CB -0.707 37.719 39.000 -0.958 0.000 0.991 27 F HN 0.089 nan 8.300 nan 0.000 0.474 28 K N 0.816 120.982 120.400 -0.390 0.000 2.020 28 K HA -0.205 4.116 4.320 0.001 0.000 0.212 28 K C 2.100 178.630 176.600 -0.117 0.000 1.050 28 K CA 2.319 58.468 56.287 -0.229 0.000 0.929 28 K CB -0.382 32.033 32.500 -0.141 0.000 0.714 28 K HN 0.253 nan 8.250 nan 0.000 0.443 29 V N -1.676 118.163 119.914 -0.126 0.000 2.358 29 V HA -0.074 4.046 4.120 0.001 0.000 0.246 29 V C 2.305 178.394 176.094 -0.008 0.000 1.047 29 V CA 1.627 63.893 62.300 -0.055 0.000 1.035 29 V CB -1.137 30.648 31.823 -0.064 0.000 0.658 29 V HN 0.342 nan 8.190 nan 0.000 0.452 30 A N -0.473 122.341 122.820 -0.011 0.000 1.902 30 A HA -0.137 4.184 4.320 0.001 0.000 0.217 30 A C 2.126 179.864 177.584 0.256 0.000 1.181 30 A CA 1.972 54.072 52.037 0.105 0.000 0.623 30 A CB -0.942 18.140 19.000 0.137 0.000 0.818 30 A HN 0.610 nan 8.150 nan 0.000 0.443 31 Y N 0.844 121.152 120.300 0.012 0.000 2.352 31 Y HA -0.127 4.426 4.550 0.005 0.000 0.292 31 Y C 2.300 178.192 175.900 -0.014 0.000 1.136 31 Y CA 0.625 58.751 58.100 0.044 0.000 1.227 31 Y CB -0.888 37.558 38.460 -0.024 0.000 0.991 31 Y HN 0.334 nan 8.280 nan 0.000 0.545 32 N N 0.341 119.114 118.700 0.121 0.000 2.149 32 N HA -0.156 4.584 4.740 0.001 0.000 0.188 32 N C 1.906 177.398 175.510 -0.030 0.000 1.019 32 N CA 1.354 54.414 53.050 0.015 0.000 0.857 32 N CB -0.425 38.070 38.487 0.012 0.000 0.997 32 N HN 0.366 nan 8.380 nan 0.000 0.426 33 I N 0.602 121.168 120.570 -0.006 0.000 2.353 33 I HA -0.152 4.019 4.170 0.001 0.000 0.248 33 I C 1.923 177.974 176.117 -0.109 0.000 1.119 33 I CA 0.593 61.870 61.300 -0.038 0.000 1.417 33 I CB -0.137 37.856 38.000 -0.010 0.000 1.078 33 I HN 0.026 nan 8.210 nan 0.000 0.421 34 L N 0.313 121.447 121.223 -0.148 0.000 2.093 34 L HA -0.080 4.260 4.340 0.001 0.000 0.208 34 L C 1.096 177.667 176.870 -0.498 0.000 1.085 34 L CA 0.846 55.432 54.840 -0.424 0.000 0.755 34 L CB -0.507 41.233 42.059 -0.531 0.000 0.904 34 L HN 0.138 nan 8.230 nan 0.000 0.435 35 R N 1.232 121.509 120.500 -0.373 0.000 2.298 35 R HA 0.294 4.634 4.340 0.001 0.000 0.310 35 R C -0.337 175.815 176.300 -0.247 0.000 1.068 35 R CA -0.190 55.556 56.100 -0.591 0.000 0.957 35 R CB 0.686 30.244 30.300 -1.236 0.000 1.003 35 R HN 0.174 nan 8.270 nan 0.000 0.454 36 R N 3.630 124.177 120.500 0.077 0.000 2.532 36 R HA 0.194 4.534 4.340 0.001 0.000 0.295 36 R C -1.771 174.718 176.300 0.315 0.000 0.968 36 R CA -2.053 54.138 56.100 0.152 0.000 0.916 36 R CB 1.234 31.626 30.300 0.153 0.000 1.124 36 R HN 0.343 nan 8.270 nan 0.000 0.463 37 P HA -0.215 nan 4.420 nan 0.000 0.217 37 P C 0.476 177.897 177.300 0.202 0.000 1.151 37 P CA 1.387 64.610 63.100 0.205 0.000 0.849 37 P CB 0.139 31.907 31.700 0.114 0.000 0.787 38 D N -1.927 118.571 120.400 0.163 0.000 2.363 38 D HA 0.047 4.687 4.640 0.001 0.000 0.226 38 D C 1.411 177.763 176.300 0.087 0.000 1.020 38 D CA 0.750 54.813 54.000 0.104 0.000 0.892 38 D CB -0.962 39.884 40.800 0.077 0.000 0.900 38 D HN 0.263 nan 8.370 nan 0.000 0.531 39 G N -0.134 108.769 108.800 0.171 0.000 2.175 39 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 39 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 39 G C 0.516 175.495 174.900 0.131 0.000 0.982 39 G CA 0.476 45.562 45.100 -0.023 0.000 0.641 39 G HN 0.784 nan 8.290 nan 0.000 0.527 40 T N -1.701 113.010 114.554 0.263 0.000 2.874 40 T HA 0.683 5.033 4.350 0.001 0.000 0.281 40 T C -0.378 174.616 174.700 0.490 0.000 0.994 40 T CA -0.381 61.887 62.100 0.280 0.000 1.015 40 T CB 2.374 71.344 68.868 0.170 0.000 1.028 40 T HN 0.985 nan 8.240 nan 0.000 0.523 41 F N 0.868 120.952 119.950 0.222 0.000 2.556 41 F HA 0.432 4.959 4.527 -0.000 0.000 0.314 41 F C 0.049 175.907 175.800 0.098 0.000 1.106 41 F CA -1.192 56.920 58.000 0.187 0.000 0.911 41 F CB 1.814 40.950 39.000 0.227 0.000 1.190 41 F HN 0.782 nan 8.300 nan 0.000 0.448 42 N N 4.418 122.856 118.700 -0.437 0.000 2.895 42 N HA 0.064 4.804 4.740 0.001 0.000 0.277 42 N C 1.299 176.653 175.510 -0.261 0.000 1.185 42 N CA -0.190 52.706 53.050 -0.257 0.000 1.106 42 N CB 0.201 38.546 38.487 -0.237 0.000 1.422 42 N HN 0.621 nan 8.380 nan 0.000 0.521 43 R N 1.080 121.618 120.500 0.063 0.000 2.081 43 R HA -0.199 4.141 4.340 0.001 0.000 0.235 43 R C 2.082 178.467 176.300 0.142 0.000 1.131 43 R CA 1.690 57.926 56.100 0.226 0.000 0.960 43 R CB -0.725 29.747 30.300 0.288 0.000 0.856 43 R HN 0.603 nan 8.270 nan 0.000 0.436 44 H N -0.140 118.958 119.070 0.047 0.000 2.321 44 H HA -0.135 4.421 4.556 0.001 0.000 0.300 44 H C 1.690 177.055 175.328 0.061 0.000 1.087 44 H CA 2.002 58.079 56.048 0.047 0.000 1.319 44 H CB -0.202 29.569 29.762 0.015 0.000 1.379 44 H HN 0.265 nan 8.280 nan 0.000 0.501 45 L N 1.174 122.506 121.223 0.181 0.000 2.093 45 L HA -0.022 4.318 4.340 0.001 0.000 0.208 45 L C 2.742 179.678 176.870 0.111 0.000 1.085 45 L CA 1.923 56.851 54.840 0.148 0.000 0.755 45 L CB -1.150 40.956 42.059 0.079 0.000 0.904 45 L HN 0.325 nan 8.230 nan 0.000 0.435 46 A N -0.645 122.194 122.820 0.032 0.000 1.865 46 A HA -0.188 4.132 4.320 0.001 0.000 0.217 46 A C 2.081 179.734 177.584 0.114 0.000 1.191 46 A CA 1.812 53.895 52.037 0.078 0.000 0.623 46 A CB -0.595 18.470 19.000 0.107 0.000 0.826 46 A HN 0.513 nan 8.150 nan 0.000 0.444 47 E N -1.507 118.740 120.200 0.078 0.000 2.347 47 E HA -0.120 4.231 4.350 0.001 0.000 0.196 47 E C 1.597 178.210 176.600 0.021 0.000 1.008 47 E CA 0.949 57.373 56.400 0.040 0.000 0.852 47 E CB -0.411 29.295 29.700 0.011 0.000 0.783 47 E HN 0.851 nan 8.360 nan 0.000 0.505 48 Y N 0.868 121.110 120.300 -0.098 0.000 2.243 48 Y HA -0.019 4.531 4.550 0.001 0.000 0.293 48 Y C 2.004 177.892 175.900 -0.019 0.000 1.124 48 Y CA 1.046 59.092 58.100 -0.089 0.000 1.159 48 Y CB -0.148 38.244 38.460 -0.114 0.000 1.008 48 Y HN -0.091 nan 8.280 nan 0.000 0.527 49 L N -0.038 121.188 121.223 0.005 0.000 2.156 49 L HA -0.087 4.253 4.340 0.001 0.000 0.208 49 L C 0.608 177.455 176.870 -0.039 0.000 1.095 49 L CA 0.750 55.563 54.840 -0.045 0.000 0.770 49 L CB -0.656 41.467 42.059 0.107 0.000 0.914 49 L HN 0.127 nan 8.230 nan 0.000 0.439 50 D N 0.820 121.242 120.400 0.037 0.000 2.472 50 D HA -0.029 4.612 4.640 0.001 0.000 0.237 50 D C 0.020 176.314 176.300 -0.009 0.000 1.141 50 D CA 0.135 54.181 54.000 0.076 0.000 0.875 50 D CB 0.653 41.509 40.800 0.093 0.000 1.192 50 D HN -0.146 nan 8.370 nan 0.000 0.450 51 R N 3.628 124.137 120.500 0.015 0.000 2.221 51 R HA 0.373 4.714 4.340 0.001 0.000 0.327 51 R C -0.033 176.262 176.300 -0.009 0.000 1.033 51 R CA -0.286 55.797 56.100 -0.027 0.000 0.887 51 R CB 0.709 30.989 30.300 -0.033 0.000 1.057 51 R HN 0.443 nan 8.270 nan 0.000 0.455 52 K N 0.918 121.305 120.400 -0.023 0.000 2.350 52 K HA 0.659 4.980 4.320 0.001 0.000 0.241 52 K C -0.444 176.153 176.600 -0.006 0.000 0.994 52 K CA -1.056 55.226 56.287 -0.008 0.000 0.839 52 K CB 2.373 34.865 32.500 -0.013 0.000 1.244 52 K HN 0.368 nan 8.250 nan 0.000 0.443 53 V N -2.457 117.463 119.914 0.009 0.000 2.971 53 V HA 0.531 4.652 4.120 0.001 0.000 0.309 53 V C -0.115 175.991 176.094 0.019 0.000 1.130 53 V CA -0.940 61.369 62.300 0.015 0.000 0.964 53 V CB 1.352 33.191 31.823 0.027 0.000 1.029 53 V HN 0.968 nan 8.190 nan 0.000 0.427 54 T N 1.346 115.909 114.554 0.016 0.000 2.788 54 T HA 0.814 5.165 4.350 0.001 0.000 0.280 54 T C 0.579 175.289 174.700 0.016 0.000 0.984 54 T CA 0.128 62.236 62.100 0.013 0.000 0.972 54 T CB 1.227 70.104 68.868 0.015 0.000 1.039 54 T HN 1.983 nan 8.240 nan 0.000 0.530 55 A N 0.854 123.677 122.820 0.006 0.000 2.280 55 A HA 0.608 4.929 4.320 0.001 0.000 0.268 55 A C 0.309 177.920 177.584 0.045 0.000 1.111 55 A CA -0.697 51.338 52.037 -0.002 0.000 0.814 55 A CB -0.150 18.844 19.000 -0.010 0.000 1.093 55 A HN 0.935 nan 8.150 nan 0.000 0.498 56 N N -1.866 116.882 118.700 0.081 0.000 2.616 56 N HA 0.390 5.130 4.740 0.001 0.000 0.281 56 N C 0.015 175.631 175.510 0.176 0.000 1.145 56 N CA 0.201 53.312 53.050 0.102 0.000 0.919 56 N CB 1.523 40.061 38.487 0.085 0.000 1.509 56 N HN 0.620 nan 8.380 nan 0.000 0.537 57 A N 2.895 125.801 122.820 0.144 0.000 2.067 57 A HA 0.001 4.322 4.320 0.001 0.000 0.219 57 A C 0.586 178.166 177.584 -0.006 0.000 1.158 57 A CA 0.623 52.735 52.037 0.125 0.000 0.661 57 A CB -0.350 18.651 19.000 0.002 0.000 0.801 57 A HN 0.664 nan 8.150 nan 0.000 0.452 58 N N 1.334 120.051 118.700 0.028 0.000 2.442 58 N HA 0.225 4.965 4.740 0.001 0.000 0.265 58 N C -2.934 172.615 175.510 0.064 0.000 1.138 58 N CA -0.968 52.083 53.050 0.002 0.000 0.956 58 N CB 0.506 39.000 38.487 0.011 0.000 1.067 58 N HN 0.075 nan 8.380 nan 0.000 0.474 59 P HA 0.062 nan 4.420 nan 0.000 0.267 59 P C -0.618 176.731 177.300 0.082 0.000 1.209 59 P CA 0.064 63.230 63.100 0.109 0.000 0.763 59 P CB 0.717 32.455 31.700 0.063 0.000 0.816 60 V N 3.712 123.685 119.914 0.098 0.000 2.483 60 V HA 0.204 4.324 4.120 0.001 0.000 0.297 60 V C 0.430 176.562 176.094 0.064 0.000 1.027 60 V CA -0.246 62.094 62.300 0.068 0.000 0.855 60 V CB 1.181 33.042 31.823 0.065 0.000 0.995 60 V HN 0.636 nan 8.190 nan 0.000 0.424 61 D N 4.256 124.686 120.400 0.049 0.000 2.837 61 D HA -0.170 4.470 4.640 0.001 0.000 0.230 61 D C 1.182 177.514 176.300 0.052 0.000 1.152 61 D CA 2.080 56.106 54.000 0.044 0.000 0.736 61 D CB -1.046 39.775 40.800 0.036 0.000 1.084 61 D HN 1.597 nan 8.370 nan 0.000 0.429 62 G N -2.206 106.632 108.800 0.064 0.000 2.143 62 G HA2 -0.168 3.793 3.960 0.001 0.000 0.249 62 G HA3 -0.168 3.793 3.960 0.001 0.000 0.249 62 G C 0.235 175.193 174.900 0.098 0.000 0.981 62 G CA 0.285 45.430 45.100 0.076 0.000 0.665 62 G HN 1.073 nan 8.290 nan 0.000 0.528 63 V N 0.463 120.444 119.914 0.112 0.000 2.760 63 V HA 0.825 4.946 4.120 0.001 0.000 0.309 63 V C -0.151 176.061 176.094 0.198 0.000 1.077 63 V CA -0.553 61.818 62.300 0.119 0.000 0.910 63 V CB 1.795 33.665 31.823 0.080 0.000 1.008 63 V HN 0.864 nan 8.190 nan 0.000 0.424 64 F N 1.756 121.731 119.950 0.041 0.000 2.631 64 F HA 0.994 5.521 4.527 0.001 0.000 0.328 64 F C -0.156 175.679 175.800 0.059 0.000 1.067 64 F CA -0.662 57.358 58.000 0.033 0.000 0.969 64 F CB 2.124 41.108 39.000 -0.028 0.000 1.332 64 F HN 0.556 nan 8.300 nan 0.000 0.490 65 S N 1.004 116.773 115.700 0.115 0.000 2.607 65 S HA 0.892 5.363 4.470 0.001 0.000 0.273 65 S C -1.395 173.292 174.600 0.146 0.000 1.148 65 S CA -0.761 57.346 58.200 -0.156 0.000 0.833 65 S CB 2.039 64.972 63.200 -0.446 0.000 1.130 65 S HN 1.438 nan 8.310 nan 0.000 0.470 66 F N -1.148 118.700 119.950 -0.169 0.000 2.665 66 F HA 0.720 5.247 4.527 0.001 0.000 0.308 66 F C -1.517 174.221 175.800 -0.103 0.000 1.112 66 F CA -0.938 57.023 58.000 -0.064 0.000 0.972 66 F CB 0.842 39.865 39.000 0.039 0.000 1.295 66 F HN 0.422 nan 8.300 nan 0.000 0.440 67 D N 2.087 122.519 120.400 0.054 0.000 2.225 67 D HA 0.607 5.247 4.640 0.001 0.000 0.249 67 D C -0.774 175.553 176.300 0.044 0.000 1.052 67 D CA -0.181 53.790 54.000 -0.048 0.000 0.909 67 D CB 2.570 43.347 40.800 -0.038 0.000 1.186 67 D HN 0.454 nan 8.370 nan 0.000 0.431 68 V N 2.132 121.999 119.914 -0.079 0.000 2.709 68 V HA 0.192 4.312 4.120 0.001 0.000 0.308 68 V C -0.509 175.482 176.094 -0.172 0.000 1.062 68 V CA -0.958 61.301 62.300 -0.069 0.000 0.901 68 V CB 2.223 33.960 31.823 -0.144 0.000 1.003 68 V HN 0.312 nan 8.190 nan 0.000 0.425 69 L N 6.371 127.540 121.223 -0.090 0.000 2.295 69 L HA 0.465 4.805 4.340 0.001 0.000 0.288 69 L C 0.827 177.612 176.870 -0.141 0.000 1.079 69 L CA 0.347 55.130 54.840 -0.094 0.000 0.830 69 L CB 0.545 42.590 42.059 -0.024 0.000 1.200 69 L HN 0.725 nan 8.230 nan 0.000 0.438 70 I N -0.054 120.373 120.570 -0.238 0.000 3.427 70 I HA 0.337 4.508 4.170 0.001 0.000 0.288 70 I C -0.126 175.949 176.117 -0.072 0.000 1.249 70 I CA 0.240 61.378 61.300 -0.271 0.000 1.421 70 I CB 0.210 37.907 38.000 -0.505 0.000 1.086 70 I HN 0.485 nan 8.210 nan 0.000 0.448 71 D N 1.413 121.787 120.400 -0.043 0.000 2.591 71 D HA 0.130 4.770 4.640 0.001 0.000 0.222 71 D C 0.499 176.802 176.300 0.007 0.000 1.360 71 D CA -0.340 53.662 54.000 0.004 0.000 0.967 71 D CB 1.920 42.730 40.800 0.017 0.000 1.456 71 D HN -0.049 nan 8.370 nan 0.000 0.588 72 R N 3.440 123.951 120.500 0.017 0.000 2.075 72 R HA -0.002 4.338 4.340 0.001 0.000 0.232 72 R C 2.074 178.385 176.300 0.019 0.000 1.126 72 R CA 1.668 57.779 56.100 0.017 0.000 0.963 72 R CB -0.237 30.076 30.300 0.023 0.000 0.858 72 R HN 0.437 nan 8.270 nan 0.000 0.435 73 R N 0.560 121.074 120.500 0.023 0.000 2.133 73 R HA -0.146 4.195 4.340 0.001 0.000 0.247 73 R C 1.527 177.840 176.300 0.021 0.000 1.151 73 R CA 2.272 58.386 56.100 0.023 0.000 0.971 73 R CB -0.385 29.930 30.300 0.026 0.000 0.866 73 R HN 0.588 nan 8.270 nan 0.000 0.447 74 I N -3.606 116.977 120.570 0.022 0.000 4.081 74 I HA 0.236 4.407 4.170 0.001 0.000 0.333 74 I C -0.651 175.476 176.117 0.018 0.000 1.413 74 I CA -0.467 60.846 61.300 0.022 0.000 1.110 74 I CB 0.328 38.346 38.000 0.030 0.000 1.082 74 I HN -0.005 nan 8.210 nan 0.000 0.402 75 N N 2.659 121.366 118.700 0.012 0.000 2.714 75 N HA -0.178 4.562 4.740 0.001 0.000 0.253 75 N C -0.421 175.086 175.510 -0.004 0.000 1.024 75 N CA 0.589 53.641 53.050 0.003 0.000 0.726 75 N CB -0.946 37.545 38.487 0.007 0.000 0.908 75 N HN 0.406 nan 8.380 nan 0.000 0.542 76 L N 0.842 122.059 121.223 -0.009 0.000 2.315 76 L HA 0.405 4.746 4.340 0.001 0.000 0.283 76 L C -0.028 176.801 176.870 -0.067 0.000 1.089 76 L CA 0.012 54.841 54.840 -0.018 0.000 0.833 76 L CB 0.502 42.560 42.059 -0.001 0.000 1.170 76 L HN 0.157 nan 8.230 nan 0.000 0.442 77 L N 3.989 125.171 121.223 -0.068 0.000 2.334 77 L HA 0.706 5.046 4.340 0.001 0.000 0.270 77 L C 0.027 176.815 176.870 -0.138 0.000 1.018 77 L CA -0.560 54.213 54.840 -0.112 0.000 0.811 77 L CB 1.911 43.924 42.059 -0.076 0.000 1.271 77 L HN 0.580 nan 8.230 nan 0.000 0.443 78 S N 0.251 115.824 115.700 -0.211 0.000 2.536 78 S HA 0.486 4.956 4.470 0.001 0.000 0.271 78 S C -1.113 173.339 174.600 -0.247 0.000 1.134 78 S CA -0.703 57.367 58.200 -0.217 0.000 0.897 78 S CB 2.422 65.431 63.200 -0.318 0.000 1.094 78 S HN 0.517 nan 8.310 nan 0.000 0.473 79 R N 2.060 122.435 120.500 -0.207 0.000 2.338 79 R HA 0.676 5.016 4.340 0.001 0.000 0.317 79 R C -1.388 174.624 176.300 -0.479 0.000 0.968 79 R CA -0.393 55.488 56.100 -0.365 0.000 0.849 79 R CB 0.743 30.835 30.300 -0.345 0.000 1.128 79 R HN 0.457 nan 8.270 nan 0.000 0.448 80 V N 5.564 125.036 119.914 -0.737 0.000 2.439 80 V HA 0.341 4.462 4.120 0.001 0.000 0.282 80 V C -0.943 174.674 176.094 -0.796 0.000 1.039 80 V CA -0.468 61.420 62.300 -0.687 0.000 0.913 80 V CB 1.168 32.393 31.823 -0.997 0.000 0.983 80 V HN 0.668 nan 8.190 nan 0.000 0.460 81 Y N 4.328 124.445 120.300 -0.305 0.000 2.341 81 Y HA 0.727 5.278 4.550 0.002 0.000 0.338 81 Y C 0.423 176.146 175.900 -0.295 0.000 0.965 81 Y CA -0.705 57.220 58.100 -0.291 0.000 1.108 81 Y CB 1.694 40.045 38.460 -0.182 0.000 1.180 81 Y HN 0.501 nan 8.280 nan 0.000 0.458 82 R N 3.472 123.743 120.500 -0.382 0.000 2.795 82 R HA 0.494 4.835 4.340 0.001 0.000 0.275 82 R C -2.994 173.162 176.300 -0.239 0.000 0.981 82 R CA -2.285 53.620 56.100 -0.324 0.000 0.917 82 R CB 2.139 32.178 30.300 -0.436 0.000 1.202 82 R HN 0.331 nan 8.270 nan 0.000 0.469 83 P HA 0.067 nan 4.420 nan 0.000 0.274 83 P C -0.640 176.763 177.300 0.172 0.000 1.231 83 P CA -0.243 62.901 63.100 0.074 0.000 0.790 83 P CB 0.792 32.543 31.700 0.085 0.000 0.951 84 A N 3.134 126.071 122.820 0.196 0.000 2.540 84 A HA 0.068 4.389 4.320 0.001 0.000 0.239 84 A C -0.180 177.496 177.584 0.153 0.000 1.061 84 A CA 0.168 52.306 52.037 0.167 0.000 0.758 84 A CB -0.839 18.226 19.000 0.109 0.000 0.991 84 A HN 0.392 nan 8.150 nan 0.000 0.502 85 Y N 0.659 121.047 120.300 0.146 0.000 2.511 85 Y HA 0.314 4.865 4.550 0.001 0.000 0.332 85 Y C 1.112 177.040 175.900 0.048 0.000 1.177 85 Y CA 0.155 58.307 58.100 0.087 0.000 1.422 85 Y CB 0.185 38.654 38.460 0.014 0.000 1.271 85 Y HN 0.798 nan 8.280 nan 0.000 0.550 86 A N 2.522 125.475 122.820 0.222 0.000 2.388 86 A HA 0.305 4.625 4.320 0.001 0.000 0.257 86 A C 0.541 178.176 177.584 0.084 0.000 1.095 86 A CA -0.232 51.878 52.037 0.122 0.000 0.791 86 A CB -0.134 18.923 19.000 0.094 0.000 1.029 86 A HN 0.939 nan 8.150 nan 0.000 0.489 87 D N -0.301 120.134 120.400 0.058 0.000 2.945 87 D HA -0.167 4.474 4.640 0.001 0.000 0.225 87 D C 0.160 176.476 176.300 0.027 0.000 1.158 87 D CA 1.670 55.690 54.000 0.033 0.000 0.805 87 D CB -1.253 39.558 40.800 0.019 0.000 1.098 87 D HN 0.954 nan 8.370 nan 0.000 0.426 88 Q N -0.084 119.745 119.800 0.047 0.000 2.294 88 Q HA 0.389 4.729 4.340 0.001 0.000 0.257 88 Q C 0.590 176.597 176.000 0.011 0.000 0.955 88 Q CA -0.229 55.594 55.803 0.034 0.000 0.936 88 Q CB 0.972 29.759 28.738 0.081 0.000 1.188 88 Q HN 0.111 nan 8.270 nan 0.000 0.420 89 E N 1.713 121.911 120.200 -0.004 0.000 2.371 89 E HA -0.020 4.330 4.350 0.001 0.000 0.194 89 E C -0.066 176.525 176.600 -0.014 0.000 1.012 89 E CA 0.456 56.850 56.400 -0.008 0.000 0.860 89 E CB 0.435 30.128 29.700 -0.012 0.000 0.811 89 E HN 0.596 nan 8.360 nan 0.000 0.502 90 Q N 0.343 120.130 119.800 -0.021 0.000 2.421 90 Q HA 0.327 4.667 4.340 0.001 0.000 0.280 90 Q C -2.531 173.443 176.000 -0.044 0.000 1.085 90 Q CA -2.183 53.602 55.803 -0.030 0.000 0.807 90 Q CB 1.681 30.399 28.738 -0.033 0.000 1.405 90 Q HN -0.030 nan 8.270 nan 0.000 0.419 91 P HA 0.203 nan 4.420 nan 0.000 0.270 91 P C -2.497 174.735 177.300 -0.114 0.000 1.223 91 P CA -1.118 61.924 63.100 -0.097 0.000 0.785 91 P CB -0.516 31.135 31.700 -0.081 0.000 0.923 92 P HA 0.048 nan 4.420 nan 0.000 0.267 92 P C 0.367 177.587 177.300 -0.132 0.000 1.209 92 P CA 0.273 63.266 63.100 -0.177 0.000 0.763 92 P CB 0.211 31.681 31.700 -0.384 0.000 0.816 93 S N 2.853 118.492 115.700 -0.102 0.000 2.681 93 S HA 0.242 4.713 4.470 0.001 0.000 0.270 93 S C 1.409 175.945 174.600 -0.106 0.000 1.209 93 S CA -0.660 57.487 58.200 -0.087 0.000 0.988 93 S CB 0.164 63.321 63.200 -0.073 0.000 1.006 93 S HN 0.489 nan 8.310 nan 0.000 0.558 94 I N -1.603 118.913 120.570 -0.089 0.000 3.010 94 I HA 0.052 4.222 4.170 0.001 0.000 0.271 94 I C 1.028 177.065 176.117 -0.133 0.000 1.293 94 I CA 1.094 62.331 61.300 -0.105 0.000 1.452 94 I CB -0.631 37.331 38.000 -0.063 0.000 1.082 94 I HN 0.493 nan 8.210 nan 0.000 0.484 95 L N 0.516 121.667 121.223 -0.122 0.000 2.640 95 L HA 0.212 4.553 4.340 0.001 0.000 0.230 95 L C 0.747 177.523 176.870 -0.157 0.000 1.123 95 L CA 0.135 54.899 54.840 -0.127 0.000 0.900 95 L CB -0.163 41.841 42.059 -0.092 0.000 1.146 95 L HN 0.206 nan 8.230 nan 0.000 0.484 96 D N -0.158 120.146 120.400 -0.160 0.000 2.431 96 D HA 0.145 4.786 4.640 0.001 0.000 0.213 96 D C 1.926 178.155 176.300 -0.118 0.000 1.130 96 D CA 0.141 54.058 54.000 -0.140 0.000 0.834 96 D CB 0.811 41.559 40.800 -0.085 0.000 0.985 96 D HN 0.278 nan 8.370 nan 0.000 0.504 97 L N 0.409 121.449 121.223 -0.305 0.000 2.217 97 L HA 0.001 4.342 4.340 0.001 0.000 0.211 97 L C 1.234 177.726 176.870 -0.629 0.000 1.107 97 L CA 1.027 55.525 54.840 -0.569 0.000 0.783 97 L CB -0.105 41.239 42.059 -1.191 0.000 0.919 97 L HN -0.137 nan 8.230 nan 0.000 0.442 98 E N 0.195 119.990 120.200 -0.676 0.000 2.499 98 E HA 0.063 4.413 4.350 0.001 0.000 0.207 98 E C 0.093 176.339 176.600 -0.590 0.000 1.034 98 E CA -0.274 55.431 56.400 -1.158 0.000 1.098 98 E CB 0.366 29.137 29.700 -1.548 0.000 1.148 98 E HN 0.054 nan 8.360 nan 0.000 0.447 99 K N 2.605 122.892 120.400 -0.189 0.000 2.451 99 K HA 0.104 4.424 4.320 0.001 0.000 0.280 99 K C -2.489 174.174 176.600 0.105 0.000 1.020 99 K CA -1.774 54.451 56.287 -0.104 0.000 1.008 99 K CB 0.326 32.634 32.500 -0.319 0.000 0.917 99 K HN -0.089 nan 8.250 nan 0.000 0.478 100 P HA -0.125 nan 4.420 nan 0.000 0.261 100 P C -0.529 176.888 177.300 0.195 0.000 1.173 100 P CA -0.111 63.119 63.100 0.217 0.000 0.760 100 P CB 0.293 32.065 31.700 0.121 0.000 0.783 101 V N 0.367 120.421 119.914 0.234 0.000 2.763 101 V HA 0.161 4.282 4.120 0.001 0.000 0.306 101 V C 0.218 176.379 176.094 0.110 0.000 1.059 101 V CA -0.136 62.278 62.300 0.189 0.000 1.138 101 V CB 0.567 32.481 31.823 0.153 0.000 0.940 101 V HN 0.399 nan 8.190 nan 0.000 0.489 102 D N 2.820 123.282 120.400 0.103 0.000 2.381 102 D HA 0.720 5.360 4.640 0.001 0.000 0.235 102 D C 0.015 176.345 176.300 0.049 0.000 1.068 102 D CA 0.872 54.910 54.000 0.064 0.000 0.832 102 D CB 1.009 41.845 40.800 0.061 0.000 1.101 102 D HN 1.360 nan 8.370 nan 0.000 0.515 103 G N 3.099 111.913 108.800 0.023 0.000 2.322 103 G HA2 0.035 3.995 3.960 0.001 0.000 0.289 103 G HA3 0.035 3.995 3.960 0.001 0.000 0.289 103 G C 0.225 175.114 174.900 -0.018 0.000 1.687 103 G CA -0.595 44.509 45.100 0.008 0.000 0.944 103 G HN 0.350 nan 8.290 nan 0.000 0.718 104 D N -0.102 120.289 120.400 -0.016 0.000 2.104 104 D HA -0.063 4.578 4.640 0.001 0.000 0.194 104 D C 1.078 177.334 176.300 -0.073 0.000 0.994 104 D CA 1.385 55.371 54.000 -0.023 0.000 0.830 104 D CB 0.090 40.888 40.800 -0.003 0.000 0.959 104 D HN 0.447 nan 8.370 nan 0.000 0.452 105 I N 0.368 120.885 120.570 -0.088 0.000 2.478 105 I HA 0.215 4.386 4.170 0.001 0.000 0.287 105 I C -1.087 174.940 176.117 -0.150 0.000 1.042 105 I CA -0.767 60.413 61.300 -0.200 0.000 1.067 105 I CB 2.693 40.649 38.000 -0.073 0.000 1.233 105 I HN -0.356 nan 8.210 nan 0.000 0.431 106 V N 8.049 127.831 119.914 -0.220 0.000 2.340 106 V HA 0.304 4.424 4.120 0.001 0.000 0.277 106 V C -2.083 173.997 176.094 -0.023 0.000 1.017 106 V CA -1.522 60.733 62.300 -0.076 0.000 0.820 106 V CB 1.392 33.194 31.823 -0.034 0.000 1.028 106 V HN 0.555 nan 8.190 nan 0.000 0.436 107 P HA 0.198 nan 4.420 nan 0.000 0.268 107 P C -0.758 176.651 177.300 0.181 0.000 1.205 107 P CA 0.087 63.327 63.100 0.234 0.000 0.771 107 P CB 1.737 33.548 31.700 0.185 0.000 0.858 108 V N 5.009 125.072 119.914 0.249 0.000 2.443 108 V HA 0.319 4.440 4.120 0.001 0.000 0.293 108 V C 0.462 176.688 176.094 0.221 0.000 1.021 108 V CA -0.569 61.828 62.300 0.161 0.000 0.848 108 V CB 1.447 33.318 31.823 0.079 0.000 0.998 108 V HN 0.406 nan 8.190 nan 0.000 0.424 109 I N 5.702 126.374 120.570 0.170 0.000 2.304 109 I HA 0.289 4.459 4.170 0.001 0.000 0.291 109 I C -0.394 175.804 176.117 0.136 0.000 1.018 109 I CA -0.556 60.856 61.300 0.187 0.000 1.260 109 I CB 1.454 39.531 38.000 0.128 0.000 1.390 109 I HN 0.405 nan 8.210 nan 0.000 0.475 110 L N 8.639 129.934 121.223 0.120 0.000 2.268 110 L HA 0.375 4.715 4.340 0.001 0.000 0.289 110 L C -0.874 175.924 176.870 -0.120 0.000 1.064 110 L CA 0.127 54.956 54.840 -0.019 0.000 0.824 110 L CB 0.178 42.236 42.059 -0.003 0.000 1.202 110 L HN 0.335 nan 8.230 nan 0.000 0.433 111 F N 5.557 125.306 119.950 -0.334 0.000 2.421 111 F HA 0.623 5.150 4.527 -0.000 0.000 0.337 111 F C -1.097 174.361 175.800 -0.570 0.000 1.105 111 F CA -0.591 57.223 58.000 -0.309 0.000 1.049 111 F CB 0.931 39.847 39.000 -0.140 0.000 1.139 111 F HN 0.309 nan 8.300 nan 0.000 0.479 112 F N 4.976 124.312 119.950 -1.023 0.000 2.460 112 F HA 0.288 4.815 4.527 -0.000 0.000 0.341 112 F C -0.129 174.894 175.800 -1.296 0.000 1.130 112 F CA -0.899 56.614 58.000 -0.811 0.000 0.962 112 F CB 0.607 39.280 39.000 -0.544 0.000 1.171 112 F HN 0.577 nan 8.300 nan 0.000 0.436 113 H N 0.669 119.283 119.070 -0.759 0.000 2.745 113 H HA 0.588 5.144 4.556 0.000 0.000 0.373 113 H C 0.524 175.474 175.328 -0.630 0.000 1.226 113 H CA -0.468 54.977 56.048 -1.004 0.000 1.435 113 H CB 0.312 29.316 29.762 -1.264 0.000 1.461 113 H HN 0.676 nan 8.280 nan 0.000 0.616 114 G N -1.367 107.193 108.800 -0.399 0.000 2.510 114 G HA2 0.448 4.408 3.960 0.001 0.000 0.280 114 G HA3 0.448 4.408 3.960 0.001 0.000 0.280 114 G C 0.540 175.471 174.900 0.052 0.000 1.386 114 G CA -0.910 44.123 45.100 -0.113 0.000 1.047 114 G HN 1.546 nan 8.290 nan 0.000 0.527 115 G N -2.573 106.189 108.800 -0.064 0.000 2.155 115 G HA2 0.115 4.075 3.960 0.001 0.000 0.130 115 G HA3 0.115 4.075 3.960 0.001 0.000 0.130 115 G C 0.540 175.290 174.900 -0.251 0.000 1.027 115 G CA 0.498 45.567 45.100 -0.051 0.000 0.705 115 G HN 1.739 nan 8.290 nan 0.000 0.496 116 S N -1.490 113.941 115.700 -0.449 0.000 3.587 116 S HA -0.301 4.169 4.470 0.001 0.000 0.337 116 S C 1.246 175.597 174.600 -0.415 0.000 1.119 116 S CA 1.456 59.279 58.200 -0.628 0.000 0.976 116 S CB -1.707 60.883 63.200 -1.016 0.000 0.922 116 S HN 1.746 nan 8.310 nan 0.000 0.503 117 F N -4.000 115.747 119.950 -0.339 0.000 2.590 117 F HA -0.385 4.143 4.527 0.002 0.000 0.471 117 F C 1.610 177.329 175.800 -0.135 0.000 0.551 117 F CA 1.286 59.128 58.000 -0.264 0.000 1.228 117 F CB -1.799 36.867 39.000 -0.556 0.000 1.862 117 F HN 0.530 nan 8.300 nan 0.000 0.271 118 A N -2.148 120.626 122.820 -0.077 0.000 2.211 118 A HA 0.294 4.614 4.320 0.001 0.000 0.208 118 A C 0.628 177.899 177.584 -0.521 0.000 1.250 118 A CA 0.253 52.091 52.037 -0.331 0.000 0.935 118 A CB 0.157 18.910 19.000 -0.412 0.000 0.982 118 A HN 0.406 nan 8.150 nan 0.000 0.490 119 H N -0.346 118.595 119.070 -0.215 0.000 2.651 119 H HA 0.610 5.168 4.556 0.003 0.000 0.353 119 H C 0.040 175.300 175.328 -0.113 0.000 1.178 119 H CA 0.201 56.137 56.048 -0.185 0.000 1.224 119 H CB 1.510 31.066 29.762 -0.345 0.000 1.702 119 H HN 0.298 nan 8.280 nan 0.000 0.550 120 S N 0.119 115.825 115.700 0.010 0.000 3.799 120 S HA -0.123 4.347 4.470 0.001 0.000 0.726 120 S C -0.533 173.761 174.600 -0.511 0.000 1.480 120 S CA 0.378 58.462 58.200 -0.194 0.000 1.488 120 S CB -0.496 62.605 63.200 -0.165 0.000 0.408 120 S HN 0.775 nan 8.310 nan 0.000 0.868 121 S N -0.190 115.167 115.700 -0.573 0.000 2.685 121 S HA 0.780 5.251 4.470 0.001 0.000 0.282 121 S C 1.074 175.472 174.600 -0.337 0.000 1.159 121 S CA -0.323 57.607 58.200 -0.450 0.000 0.833 121 S CB 1.718 64.824 63.200 -0.158 0.000 1.151 121 S HN 1.344 nan 8.310 nan 0.000 0.485 122 A N 1.397 124.172 122.820 -0.075 0.000 2.019 122 A HA -0.119 4.202 4.320 0.001 0.000 0.219 122 A C 1.339 178.980 177.584 0.095 0.000 1.164 122 A CA 1.791 53.877 52.037 0.083 0.000 0.644 122 A CB -1.070 17.982 19.000 0.087 0.000 0.805 122 A HN 0.892 nan 8.150 nan 0.000 0.449 123 N N -0.947 117.770 118.700 0.029 0.000 2.314 123 N HA 0.092 4.832 4.740 0.001 0.000 0.200 123 N C -0.290 175.244 175.510 0.039 0.000 1.135 123 N CA 0.052 53.127 53.050 0.043 0.000 0.835 123 N CB 0.205 38.698 38.487 0.011 0.000 0.989 123 N HN 0.120 nan 8.380 nan 0.000 0.478 124 S N 0.526 116.250 115.700 0.040 0.000 2.549 124 S HA 0.238 4.709 4.470 0.001 0.000 0.279 124 S C 1.406 176.034 174.600 0.047 0.000 1.321 124 S CA -0.392 57.832 58.200 0.039 0.000 1.054 124 S CB 1.341 64.573 63.200 0.054 0.000 0.899 124 S HN 0.479 nan 8.310 nan 0.000 0.497 125 A N 3.902 126.732 122.820 0.017 0.000 1.948 125 A HA -0.166 4.154 4.320 0.001 0.000 0.220 125 A C 1.915 179.470 177.584 -0.048 0.000 1.177 125 A CA 1.905 53.941 52.037 -0.002 0.000 0.636 125 A CB -0.981 18.011 19.000 -0.014 0.000 0.815 125 A HN 0.943 nan 8.150 nan 0.000 0.449 126 I N -4.519 115.984 120.570 -0.111 0.000 2.286 126 I HA -0.219 3.952 4.170 0.001 0.000 0.248 126 I C 2.220 178.127 176.117 -0.350 0.000 1.115 126 I CA 1.699 62.838 61.300 -0.268 0.000 1.392 126 I CB -0.560 37.185 38.000 -0.424 0.000 1.065 126 I HN 0.237 nan 8.210 nan 0.000 0.418 127 Y N 1.266 121.567 120.300 0.003 0.000 2.448 127 Y HA -0.040 4.512 4.550 0.003 0.000 0.289 127 Y C 2.240 178.105 175.900 -0.057 0.000 1.114 127 Y CA 1.145 59.256 58.100 0.019 0.000 1.235 127 Y CB -0.529 38.006 38.460 0.125 0.000 1.045 127 Y HN 0.279 nan 8.280 nan 0.000 0.554 128 D N -0.778 119.687 120.400 0.109 0.000 2.144 128 D HA -0.146 4.494 4.640 0.001 0.000 0.200 128 D C 1.880 178.140 176.300 -0.066 0.000 0.978 128 D CA 1.845 55.901 54.000 0.095 0.000 0.833 128 D CB 0.154 41.049 40.800 0.158 0.000 0.961 128 D HN 0.151 nan 8.370 nan 0.000 0.470 129 T N 0.226 114.745 114.554 -0.058 0.000 2.777 129 T HA -0.123 4.227 4.350 0.001 0.000 0.266 129 T C 1.738 176.364 174.700 -0.123 0.000 1.040 129 T CA 0.850 62.902 62.100 -0.080 0.000 1.141 129 T CB -0.341 68.484 68.868 -0.071 0.000 0.868 129 T HN 0.102 nan 8.240 nan 0.000 0.444 130 L N 1.007 122.150 121.223 -0.132 0.000 2.042 130 L HA -0.056 4.284 4.340 0.001 0.000 0.210 130 L C 2.435 179.112 176.870 -0.322 0.000 1.076 130 L CA 1.563 56.316 54.840 -0.145 0.000 0.749 130 L CB -1.017 40.984 42.059 -0.097 0.000 0.893 130 L HN 0.306 nan 8.230 nan 0.000 0.432 131 C N -0.454 118.543 119.300 -0.505 0.000 2.440 131 C HA -0.100 4.360 4.460 0.001 0.000 0.278 131 C C 2.779 177.377 174.990 -0.653 0.000 1.295 131 C CA 0.805 59.364 59.018 -0.765 0.000 1.738 131 C CB -1.038 25.953 27.740 -1.248 0.000 1.987 131 C HN 0.516 nan 8.230 nan 0.000 0.492 132 R N 0.366 120.554 120.500 -0.521 0.000 2.096 132 R HA -0.076 4.264 4.340 0.001 0.000 0.235 132 R C 2.409 178.626 176.300 -0.138 0.000 1.127 132 R CA 1.183 57.131 56.100 -0.252 0.000 0.968 132 R CB -0.232 30.009 30.300 -0.098 0.000 0.861 132 R HN 0.571 nan 8.270 nan 0.000 0.440 133 R N 0.369 120.800 120.500 -0.114 0.000 2.092 133 R HA -0.050 4.291 4.340 0.001 0.000 0.231 133 R C 2.278 178.546 176.300 -0.054 0.000 1.119 133 R CA 1.043 57.131 56.100 -0.020 0.000 0.970 133 R CB -0.293 30.058 30.300 0.085 0.000 0.864 133 R HN 0.189 nan 8.270 nan 0.000 0.440 134 L N 0.153 121.294 121.223 -0.137 0.000 2.046 134 L HA -0.189 4.151 4.340 0.001 0.000 0.208 134 L C 2.333 179.141 176.870 -0.104 0.000 1.077 134 L CA 1.043 55.798 54.840 -0.142 0.000 0.747 134 L CB -0.432 41.494 42.059 -0.220 0.000 0.896 134 L HN 0.050 nan 8.230 nan 0.000 0.432 135 V N 0.106 119.952 119.914 -0.113 0.000 2.287 135 V HA -0.244 3.876 4.120 0.001 0.000 0.248 135 V C 2.550 178.628 176.094 -0.026 0.000 1.053 135 V CA 2.137 64.402 62.300 -0.059 0.000 1.027 135 V CB -1.190 30.605 31.823 -0.047 0.000 0.646 135 V HN 0.587 nan 8.190 nan 0.000 0.447 136 G N -0.745 108.044 108.800 -0.020 0.000 2.403 136 G HA2 -0.116 3.845 3.960 0.001 0.000 0.216 136 G HA3 -0.116 3.845 3.960 0.001 0.000 0.216 136 G C 1.516 176.419 174.900 0.005 0.000 1.154 136 G CA 0.498 45.601 45.100 0.005 0.000 0.784 136 G HN 0.479 nan 8.290 nan 0.000 0.538 137 L N -0.257 120.963 121.223 -0.005 0.000 2.341 137 L HA 0.088 4.429 4.340 0.001 0.000 0.214 137 L C 1.973 178.828 176.870 -0.024 0.000 1.115 137 L CA 0.193 55.028 54.840 -0.008 0.000 0.820 137 L CB 0.094 42.143 42.059 -0.017 0.000 0.944 137 L HN 0.241 nan 8.230 nan 0.000 0.452 138 C N -1.424 117.855 119.300 -0.035 0.000 3.228 138 C HA 0.185 4.646 4.460 0.001 0.000 0.290 138 C C 0.575 175.548 174.990 -0.029 0.000 1.301 138 C CA -0.701 58.291 59.018 -0.044 0.000 1.703 138 C CB -0.037 27.661 27.740 -0.070 0.000 2.141 138 C HN 0.342 nan 8.230 nan 0.000 0.656 139 K N 1.090 121.482 120.400 -0.013 0.000 3.974 139 K HA -0.187 4.134 4.320 0.001 0.000 0.280 139 K C -0.279 176.325 176.600 0.007 0.000 0.949 139 K CA 1.107 57.397 56.287 0.005 0.000 0.817 139 K CB -2.330 30.176 32.500 0.010 0.000 1.535 139 K HN 0.856 nan 8.250 nan 0.000 0.444 140 C N -3.773 115.530 119.300 0.005 0.000 3.335 140 C HA 0.775 5.235 4.460 0.001 0.000 0.356 140 C C 0.286 175.294 174.990 0.030 0.000 1.570 140 C CA -1.071 57.959 59.018 0.019 0.000 1.271 140 C CB 1.821 29.564 27.740 0.004 0.000 1.873 140 C HN 0.145 nan 8.230 nan 0.000 0.439 141 V N 1.232 121.177 119.914 0.052 0.000 2.532 141 V HA 0.702 4.823 4.120 0.001 0.000 0.295 141 V C -0.220 175.912 176.094 0.064 0.000 1.041 141 V CA -0.240 62.098 62.300 0.063 0.000 0.926 141 V CB 1.507 33.385 31.823 0.091 0.000 0.992 141 V HN 0.811 nan 8.190 nan 0.000 0.457 142 V N 4.616 124.576 119.914 0.077 0.000 2.604 142 V HA 0.527 4.648 4.120 0.001 0.000 0.305 142 V C -0.520 175.674 176.094 0.168 0.000 1.043 142 V CA -0.593 61.760 62.300 0.088 0.000 0.888 142 V CB 2.168 33.975 31.823 -0.026 0.000 0.995 142 V HN 0.579 nan 8.190 nan 0.000 0.429 143 V N 3.289 123.279 119.914 0.126 0.000 2.376 143 V HA 0.421 4.541 4.120 0.001 0.000 0.287 143 V C 0.085 176.220 176.094 0.070 0.000 1.015 143 V CA -0.272 62.082 62.300 0.090 0.000 0.834 143 V CB 1.787 33.664 31.823 0.089 0.000 1.001 143 V HN 0.855 nan 8.190 nan 0.000 0.428 144 S N 4.556 120.337 115.700 0.134 0.000 2.438 144 S HA 0.574 5.045 4.470 0.001 0.000 0.293 144 S C -0.359 174.247 174.600 0.010 0.000 1.141 144 S CA -0.464 57.831 58.200 0.158 0.000 1.080 144 S CB 1.032 64.459 63.200 0.378 0.000 0.978 144 S HN 0.478 nan 8.310 nan 0.000 0.479 145 V N 5.670 125.520 119.914 -0.106 0.000 2.461 145 V HA 0.252 4.372 4.120 0.001 0.000 0.275 145 V C 0.648 176.785 176.094 0.071 0.000 1.047 145 V CA -0.704 61.570 62.300 -0.043 0.000 0.955 145 V CB 0.913 32.709 31.823 -0.045 0.000 0.988 145 V HN 0.879 nan 8.190 nan 0.000 0.471 146 N N 4.240 122.962 118.700 0.035 0.000 3.298 146 N HA 0.171 4.912 4.740 0.001 0.000 0.292 146 N C -0.301 175.214 175.510 0.009 0.000 1.271 146 N CA -0.537 52.514 53.050 0.002 0.000 1.184 146 N CB -0.270 38.206 38.487 -0.020 0.000 1.452 146 N HN 0.640 nan 8.380 nan 0.000 0.534 147 Y N -0.524 119.815 120.300 0.065 0.000 2.550 147 Y HA 0.304 4.854 4.550 -0.000 0.000 0.343 147 Y C 0.432 176.365 175.900 0.056 0.000 1.245 147 Y CA -1.012 57.124 58.100 0.060 0.000 1.462 147 Y CB 0.468 38.966 38.460 0.063 0.000 1.340 147 Y HN 0.056 nan 8.280 nan 0.000 0.604 148 R N 2.218 122.867 120.500 0.249 0.000 2.590 148 R HA 0.331 4.671 4.340 0.001 0.000 0.274 148 R C -0.532 175.896 176.300 0.213 0.000 1.061 148 R CA -0.370 55.819 56.100 0.149 0.000 1.081 148 R CB 0.337 30.703 30.300 0.111 0.000 0.984 148 R HN 0.654 nan 8.270 nan 0.000 0.448 149 R N 1.014 121.569 120.500 0.091 0.000 2.598 149 R HA 0.515 4.855 4.340 0.001 0.000 0.279 149 R C -0.428 175.898 176.300 0.043 0.000 0.984 149 R CA -0.466 55.679 56.100 0.077 0.000 0.999 149 R CB 1.631 31.898 30.300 -0.056 0.000 1.114 149 R HN 0.746 nan 8.270 nan 0.000 0.493 150 A N 2.941 125.797 122.820 0.060 0.000 2.271 150 A HA 0.426 4.746 4.320 0.001 0.000 0.288 150 A C -1.719 175.791 177.584 -0.124 0.000 1.094 150 A CA -1.323 50.730 52.037 0.027 0.000 0.828 150 A CB 0.155 19.237 19.000 0.136 0.000 1.091 150 A HN 0.682 nan 8.150 nan 0.000 0.493 151 P HA -0.000 nan 4.420 nan 0.000 0.245 151 P C 0.331 177.614 177.300 -0.028 0.000 1.206 151 P CA 0.751 63.816 63.100 -0.057 0.000 0.781 151 P CB 0.326 31.979 31.700 -0.077 0.000 0.994 152 E N 0.519 120.715 120.200 -0.007 0.000 2.110 152 E HA -0.058 4.292 4.350 0.001 0.000 0.193 152 E C 0.638 177.237 176.600 -0.001 0.000 0.988 152 E CA 0.959 57.365 56.400 0.009 0.000 0.804 152 E CB -0.312 29.407 29.700 0.031 0.000 0.745 152 E HN 0.285 nan 8.360 nan 0.000 0.458 153 N N 1.148 119.851 118.700 0.005 0.000 2.841 153 N HA 0.168 4.908 4.740 0.001 0.000 0.257 153 N C -2.650 172.867 175.510 0.012 0.000 1.396 153 N CA -0.946 52.107 53.050 0.006 0.000 0.823 153 N CB 1.542 40.047 38.487 0.031 0.000 1.162 153 N HN 0.097 nan 8.380 nan 0.000 0.503 154 P HA 0.017 nan 4.420 nan 0.000 0.297 154 P C -0.043 177.107 177.300 -0.250 0.000 1.303 154 P CA -0.370 62.670 63.100 -0.100 0.000 0.753 154 P CB 0.793 32.392 31.700 -0.168 0.000 1.281 155 Y N 1.963 121.761 120.300 -0.837 0.000 2.904 155 Y HA -0.016 4.534 4.550 0.001 0.000 0.336 155 Y C -1.270 174.350 175.900 -0.467 0.000 1.263 155 Y CA -0.392 57.132 58.100 -0.960 0.000 1.547 155 Y CB -0.210 37.381 38.460 -1.449 0.000 1.272 155 Y HN 0.245 nan 8.280 nan 0.000 0.596 156 P HA 0.134 nan 4.420 nan 0.000 0.259 156 P C 0.791 177.812 177.300 -0.464 0.000 1.530 156 P CA 0.147 62.535 63.100 -1.187 0.000 1.022 156 P CB -0.308 30.639 31.700 -1.255 0.000 1.514 157 C N 0.997 120.134 119.300 -0.271 0.000 2.363 157 C HA -0.203 4.257 4.460 0.001 0.000 0.274 157 C C 3.021 178.017 174.990 0.009 0.000 1.183 157 C CA 1.893 60.864 59.018 -0.079 0.000 1.771 157 C CB -1.630 26.100 27.740 -0.016 0.000 2.059 157 C HN 0.361 nan 8.230 nan 0.000 0.455 158 A N -0.514 122.321 122.820 0.026 0.000 1.883 158 A HA -0.198 4.122 4.320 0.001 0.000 0.217 158 A C 1.947 179.565 177.584 0.056 0.000 1.186 158 A CA 2.009 54.064 52.037 0.029 0.000 0.624 158 A CB -0.878 18.096 19.000 -0.043 0.000 0.822 158 A HN 0.643 nan 8.150 nan 0.000 0.444 159 Y N 0.596 120.888 120.300 -0.012 0.000 2.200 159 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 159 Y C 2.231 178.145 175.900 0.024 0.000 1.137 159 Y CA 0.645 58.720 58.100 -0.042 0.000 1.163 159 Y CB -1.016 37.433 38.460 -0.018 0.000 0.988 159 Y HN 0.333 nan 8.280 nan 0.000 0.518 160 D N 0.075 120.578 120.400 0.172 0.000 2.144 160 D HA -0.144 4.497 4.640 0.001 0.000 0.199 160 D C 1.573 178.012 176.300 0.231 0.000 0.984 160 D CA 1.431 55.539 54.000 0.181 0.000 0.834 160 D CB -0.260 40.589 40.800 0.081 0.000 0.955 160 D HN 0.324 nan 8.370 nan 0.000 0.465 161 D N -0.015 120.499 120.400 0.190 0.000 2.144 161 D HA -0.071 4.569 4.640 0.001 0.000 0.200 161 D C 2.161 178.622 176.300 0.270 0.000 0.978 161 D CA 1.170 55.293 54.000 0.205 0.000 0.833 161 D CB -0.593 40.340 40.800 0.221 0.000 0.961 161 D HN 0.267 nan 8.370 nan 0.000 0.470 162 G N 0.033 109.014 108.800 0.301 0.000 2.408 162 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 162 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 162 G C 1.469 176.601 174.900 0.386 0.000 1.150 162 G CA 0.270 45.624 45.100 0.424 0.000 0.776 162 G HN 0.328 nan 8.290 nan 0.000 0.542 163 W N 1.045 122.417 121.300 0.121 0.000 2.379 163 W HA -0.075 4.586 4.660 0.000 0.000 0.307 163 W C 2.179 178.766 176.519 0.113 0.000 1.200 163 W CA 0.818 58.218 57.345 0.093 0.000 1.297 163 W CB -0.100 29.394 29.460 0.057 0.000 1.140 163 W HN 0.196 nan 8.180 nan 0.000 0.507 164 I N 1.377 121.996 120.570 0.081 0.000 2.208 164 I HA -0.314 3.856 4.170 0.001 0.000 0.245 164 I C 2.735 178.851 176.117 -0.002 0.000 1.097 164 I CA 1.645 62.926 61.300 -0.030 0.000 1.363 164 I CB -1.010 37.030 38.000 0.068 0.000 1.051 164 I HN -0.037 nan 8.210 nan 0.000 0.413 165 A N 0.627 123.495 122.820 0.080 0.000 1.930 165 A HA -0.197 4.123 4.320 0.001 0.000 0.217 165 A C 2.244 179.901 177.584 0.121 0.000 1.175 165 A CA 1.379 53.479 52.037 0.105 0.000 0.627 165 A CB -0.706 18.353 19.000 0.098 0.000 0.815 165 A HN 0.388 nan 8.150 nan 0.000 0.443 166 L N 0.561 121.815 121.223 0.052 0.000 2.046 166 L HA -0.156 4.185 4.340 0.001 0.000 0.208 166 L C 1.875 178.655 176.870 -0.150 0.000 1.077 166 L CA 2.152 56.981 54.840 -0.019 0.000 0.747 166 L CB -0.778 41.272 42.059 -0.015 0.000 0.896 166 L HN 0.367 nan 8.230 nan 0.000 0.432 167 N N -1.222 117.288 118.700 -0.315 0.000 2.188 167 N HA -0.239 4.502 4.740 0.001 0.000 0.184 167 N C 1.635 177.074 175.510 -0.118 0.000 1.018 167 N CA 1.616 54.475 53.050 -0.318 0.000 0.858 167 N CB -0.440 37.773 38.487 -0.457 0.000 0.989 167 N HN 0.579 nan 8.380 nan 0.000 0.426 168 W N 2.206 123.398 121.300 -0.180 0.000 2.354 168 W HA -0.142 4.518 4.660 0.001 0.000 0.315 168 W C 2.107 178.542 176.519 -0.139 0.000 1.206 168 W CA 1.025 58.302 57.345 -0.114 0.000 1.290 168 W CB -0.517 28.905 29.460 -0.063 0.000 1.152 168 W HN -0.269 nan 8.180 nan 0.000 0.489 169 V N 1.170 121.114 119.914 0.050 0.000 2.287 169 V HA -0.364 3.756 4.120 0.001 0.000 0.248 169 V C 2.085 177.988 176.094 -0.319 0.000 1.053 169 V CA 2.416 64.610 62.300 -0.177 0.000 1.027 169 V CB -1.335 30.499 31.823 0.019 0.000 0.646 169 V HN 0.317 nan 8.190 nan 0.000 0.447 170 N N 0.535 119.105 118.700 -0.216 0.000 2.364 170 N HA -0.129 4.611 4.740 0.001 0.000 0.183 170 N C 1.599 176.961 175.510 -0.246 0.000 1.022 170 N CA 1.333 54.259 53.050 -0.207 0.000 0.883 170 N CB -0.108 38.280 38.487 -0.164 0.000 0.965 170 N HN 0.588 nan 8.380 nan 0.000 0.438 171 S N -1.493 114.024 115.700 -0.306 0.000 2.577 171 S HA 0.269 4.739 4.470 0.001 0.000 0.219 171 S C 0.167 174.528 174.600 -0.399 0.000 0.962 171 S CA -0.504 57.522 58.200 -0.290 0.000 0.921 171 S CB 0.157 63.223 63.200 -0.224 0.000 0.789 171 S HN 0.002 nan 8.310 nan 0.000 0.497 172 R N 2.887 123.023 120.500 -0.606 0.000 2.242 172 R HA 0.293 4.633 4.340 0.001 0.000 0.334 172 R C 1.373 177.318 176.300 -0.592 0.000 1.071 172 R CA 0.272 55.870 56.100 -0.837 0.000 0.922 172 R CB 0.543 29.929 30.300 -1.524 0.000 1.023 172 R HN 0.543 nan 8.270 nan 0.000 0.458 173 S N 3.037 118.554 115.700 -0.306 0.000 2.399 173 S HA -0.116 4.354 4.470 0.001 0.000 0.231 173 S C 1.401 175.966 174.600 -0.059 0.000 1.022 173 S CA 0.590 58.719 58.200 -0.119 0.000 0.983 173 S CB -0.213 62.993 63.200 0.010 0.000 0.803 173 S HN 0.823 nan 8.310 nan 0.000 0.480 174 W N 0.997 122.261 121.300 -0.060 0.000 3.077 174 W HA 0.396 5.056 4.660 0.000 0.000 0.245 174 W C 0.604 177.121 176.519 -0.004 0.000 1.316 174 W CA -0.361 56.972 57.345 -0.019 0.000 1.537 174 W CB -0.867 28.599 29.460 0.009 0.000 1.131 174 W HN 0.289 nan 8.180 nan 0.000 0.695 175 L N 0.793 121.822 121.223 -0.323 0.000 2.808 175 L HA 0.229 4.570 4.340 0.001 0.000 0.246 175 L C 0.795 177.578 176.870 -0.146 0.000 1.153 175 L CA -0.045 54.636 54.840 -0.265 0.000 0.956 175 L CB -0.044 41.709 42.059 -0.511 0.000 1.270 175 L HN -0.312 nan 8.230 nan 0.000 0.528 176 K N 0.850 121.184 120.400 -0.110 0.000 2.350 176 K HA 0.209 4.529 4.320 0.001 0.000 0.279 176 K C 0.157 176.729 176.600 -0.047 0.000 1.027 176 K CA -0.132 56.116 56.287 -0.064 0.000 0.969 176 K CB 1.161 33.632 32.500 -0.048 0.000 0.954 176 K HN -0.052 nan 8.250 nan 0.000 0.474 177 S N 2.224 117.880 115.700 -0.072 0.000 2.565 177 S HA 0.096 4.566 4.470 0.001 0.000 0.274 177 S C 1.507 176.077 174.600 -0.051 0.000 1.309 177 S CA -0.344 57.774 58.200 -0.136 0.000 1.043 177 S CB 1.526 64.466 63.200 -0.433 0.000 0.939 177 S HN 0.707 nan 8.310 nan 0.000 0.504 178 K N 3.197 123.574 120.400 -0.038 0.000 2.097 178 K HA -0.110 4.210 4.320 0.001 0.000 0.206 178 K C 1.881 178.485 176.600 0.005 0.000 1.049 178 K CA 1.925 58.206 56.287 -0.009 0.000 0.933 178 K CB -0.798 31.699 32.500 -0.004 0.000 0.717 178 K HN 0.628 nan 8.250 nan 0.000 0.442 179 K N 1.112 121.516 120.400 0.006 0.000 2.015 179 K HA -0.226 4.094 4.320 0.001 0.000 0.220 179 K C 0.930 177.561 176.600 0.052 0.000 1.055 179 K CA 2.481 58.790 56.287 0.036 0.000 0.951 179 K CB -0.236 32.302 32.500 0.064 0.000 0.725 179 K HN 0.659 nan 8.250 nan 0.000 0.449 180 D N -1.728 118.726 120.400 0.089 0.000 2.479 180 D HA 0.123 4.764 4.640 0.001 0.000 0.218 180 D C -0.403 175.927 176.300 0.051 0.000 1.177 180 D CA -0.064 53.978 54.000 0.070 0.000 0.830 180 D CB 0.745 41.590 40.800 0.076 0.000 1.014 180 D HN 0.116 nan 8.370 nan 0.000 0.503 181 S N -0.588 115.138 115.700 0.043 0.000 3.587 181 S HA -0.221 4.250 4.470 0.001 0.000 0.337 181 S C -0.136 174.474 174.600 0.017 0.000 1.119 181 S CA 0.768 58.979 58.200 0.018 0.000 0.976 181 S CB -1.549 61.655 63.200 0.006 0.000 0.922 181 S HN 0.562 nan 8.310 nan 0.000 0.503 182 K N -0.097 120.339 120.400 0.060 0.000 2.385 182 K HA 0.651 4.971 4.320 0.001 0.000 0.248 182 K C -0.392 176.281 176.600 0.122 0.000 0.955 182 K CA -0.959 55.358 56.287 0.050 0.000 0.816 182 K CB 1.877 34.388 32.500 0.018 0.000 1.250 182 K HN -0.006 nan 8.250 nan 0.000 0.434 183 V N 2.658 122.592 119.914 0.033 0.000 2.455 183 V HA 0.066 4.186 4.120 0.001 0.000 0.273 183 V C -0.053 176.106 176.094 0.108 0.000 1.045 183 V CA -0.370 61.946 62.300 0.027 0.000 0.976 183 V CB 0.101 31.866 31.823 -0.097 0.000 0.993 183 V HN 0.648 nan 8.190 nan 0.000 0.475 184 H N 5.761 124.786 119.070 -0.075 0.000 2.911 184 H HA 0.375 4.932 4.556 0.001 0.000 0.273 184 H C -0.301 174.954 175.328 -0.122 0.000 1.157 184 H CA -0.390 55.593 56.048 -0.108 0.000 1.402 184 H CB 0.576 30.335 29.762 -0.004 0.000 1.463 184 H HN 0.511 nan 8.280 nan 0.000 0.475 185 I N 4.120 124.592 120.570 -0.162 0.000 2.353 185 I HA 0.183 4.353 4.170 0.001 0.000 0.293 185 I C -0.498 175.416 176.117 -0.339 0.000 0.992 185 I CA -0.350 60.871 61.300 -0.131 0.000 1.268 185 I CB 0.848 38.796 38.000 -0.088 0.000 1.387 185 I HN 0.325 nan 8.210 nan 0.000 0.478 186 F N 5.843 125.830 119.950 0.061 0.000 2.529 186 F HA 0.511 5.039 4.527 0.002 0.000 0.320 186 F C -0.224 175.650 175.800 0.124 0.000 1.118 186 F CA -0.564 57.493 58.000 0.095 0.000 0.915 186 F CB 1.588 40.660 39.000 0.121 0.000 1.161 186 F HN 0.146 nan 8.300 nan 0.000 0.445 187 L N 3.516 124.916 121.223 0.295 0.000 2.334 187 L HA 0.859 5.200 4.340 0.001 0.000 0.277 187 L C -0.100 176.948 176.870 0.298 0.000 1.075 187 L CA -0.627 54.383 54.840 0.284 0.000 0.804 187 L CB 1.395 43.602 42.059 0.245 0.000 1.174 187 L HN 0.766 nan 8.230 nan 0.000 0.438 188 A N 1.859 124.852 122.820 0.289 0.000 2.572 188 A HA 0.957 5.278 4.320 0.001 0.000 0.295 188 A C -0.574 177.100 177.584 0.149 0.000 1.072 188 A CA -0.154 52.038 52.037 0.257 0.000 0.691 188 A CB 2.104 21.299 19.000 0.324 0.000 1.291 188 A HN 0.793 nan 8.150 nan 0.000 0.404 189 G N 0.849 109.672 108.800 0.039 0.000 2.473 189 G HA2 0.537 4.497 3.960 0.001 0.000 0.298 189 G HA3 0.537 4.497 3.960 0.001 0.000 0.298 189 G C -2.019 172.777 174.900 -0.173 0.000 1.575 189 G CA -0.162 44.786 45.100 -0.253 0.000 0.846 189 G HN 1.046 nan 8.290 nan 0.000 0.585 190 D N -0.084 120.189 120.400 -0.211 0.000 2.269 190 D HA 0.735 5.375 4.640 0.001 0.000 0.244 190 D C 0.819 177.002 176.300 -0.194 0.000 0.992 190 D CA 0.338 54.234 54.000 -0.174 0.000 0.894 190 D CB 1.790 42.499 40.800 -0.153 0.000 1.248 190 D HN 1.221 nan 8.370 nan 0.000 0.468 191 S N 1.687 117.287 115.700 -0.166 0.000 3.938 191 S HA -0.354 4.116 4.470 0.001 0.000 0.624 191 S C 1.607 175.922 174.600 -0.474 0.000 2.186 191 S CA 2.761 60.812 58.200 -0.249 0.000 4.144 191 S CB -1.872 61.225 63.200 -0.171 0.000 0.230 191 S HN 1.183 nan 8.310 nan 0.000 0.755 192 S N 1.391 116.688 115.700 -0.673 0.000 2.419 192 S HA 0.055 4.526 4.470 0.001 0.000 0.235 192 S C 2.144 176.181 174.600 -0.938 0.000 1.019 192 S CA 1.777 59.264 58.200 -1.189 0.000 0.982 192 S CB -1.563 60.447 63.200 -1.984 0.000 0.789 192 S HN 1.606 nan 8.310 nan 0.000 0.490 193 G N 1.385 109.793 108.800 -0.653 0.000 2.432 193 G HA2 0.121 4.081 3.960 0.001 0.000 0.219 193 G HA3 0.121 4.081 3.960 0.001 0.000 0.219 193 G C 1.349 176.010 174.900 -0.398 0.000 1.135 193 G CA 0.540 45.324 45.100 -0.527 0.000 0.767 193 G HN 0.641 nan 8.290 nan 0.000 0.550 194 G N 0.764 109.340 108.800 -0.373 0.000 2.403 194 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 194 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 194 G C 1.706 176.443 174.900 -0.272 0.000 1.154 194 G CA 1.035 45.974 45.100 -0.267 0.000 0.784 194 G HN 0.454 nan 8.290 nan 0.000 0.538 195 N N 1.163 119.599 118.700 -0.441 0.000 2.084 195 N HA -0.084 4.657 4.740 0.001 0.000 0.190 195 N C 2.302 177.808 175.510 -0.007 0.000 1.030 195 N CA 1.103 54.006 53.050 -0.245 0.000 0.849 195 N CB -0.273 38.107 38.487 -0.178 0.000 1.012 195 N HN 0.381 nan 8.380 nan 0.000 0.423 196 I N 1.187 121.644 120.570 -0.188 0.000 2.208 196 I HA -0.244 3.927 4.170 0.001 0.000 0.245 196 I C 2.526 178.350 176.117 -0.488 0.000 1.097 196 I CA 1.147 62.243 61.300 -0.340 0.000 1.363 196 I CB -0.416 37.112 38.000 -0.787 0.000 1.051 196 I HN 0.138 nan 8.210 nan 0.000 0.413 197 A N 0.282 122.880 122.820 -0.371 0.000 1.908 197 A HA -0.323 3.998 4.320 0.001 0.000 0.218 197 A C 2.196 179.792 177.584 0.020 0.000 1.181 197 A CA 2.285 54.247 52.037 -0.126 0.000 0.627 197 A CB -1.050 17.993 19.000 0.072 0.000 0.818 197 A HN 0.565 nan 8.150 nan 0.000 0.445 198 H N 0.419 119.523 119.070 0.056 0.000 2.319 198 H HA -0.096 4.460 4.556 0.001 0.000 0.299 198 H C 1.978 177.372 175.328 0.110 0.000 1.092 198 H CA 2.186 58.378 56.048 0.240 0.000 1.302 198 H CB -0.145 29.830 29.762 0.356 0.000 1.373 198 H HN 0.448 nan 8.280 nan 0.000 0.497 199 N N -0.145 118.458 118.700 -0.163 0.000 2.244 199 N HA -0.107 4.633 4.740 0.001 0.000 0.183 199 N C 1.972 177.283 175.510 -0.333 0.000 1.016 199 N CA 1.200 54.006 53.050 -0.408 0.000 0.866 199 N CB 0.074 37.994 38.487 -0.946 0.000 0.980 199 N HN 0.245 nan 8.380 nan 0.000 0.430 200 V N 1.646 121.411 119.914 -0.249 0.000 2.453 200 V HA -0.121 4.000 4.120 0.001 0.000 0.247 200 V C 2.459 178.555 176.094 0.002 0.000 1.048 200 V CA 1.519 63.777 62.300 -0.070 0.000 1.049 200 V CB -0.701 31.107 31.823 -0.025 0.000 0.672 200 V HN 0.238 nan 8.190 nan 0.000 0.457 201 A N -0.035 122.755 122.820 -0.049 0.000 1.902 201 A HA -0.144 4.177 4.320 0.001 0.000 0.217 201 A C 2.206 179.777 177.584 -0.020 0.000 1.181 201 A CA 1.644 53.634 52.037 -0.077 0.000 0.623 201 A CB -0.503 18.346 19.000 -0.250 0.000 0.818 201 A HN 0.490 nan 8.150 nan 0.000 0.443 202 L N -1.190 120.025 121.223 -0.014 0.000 2.012 202 L HA -0.208 4.132 4.340 0.001 0.000 0.210 202 L C 2.822 179.643 176.870 -0.082 0.000 1.073 202 L CA 1.951 56.779 54.840 -0.020 0.000 0.748 202 L CB -0.457 41.505 42.059 -0.161 0.000 0.891 202 L HN 0.451 nan 8.230 nan 0.000 0.431 203 R N 0.046 120.450 120.500 -0.161 0.000 2.092 203 R HA -0.134 4.206 4.340 0.001 0.000 0.231 203 R C 2.343 178.522 176.300 -0.202 0.000 1.119 203 R CA 1.230 57.136 56.100 -0.323 0.000 0.970 203 R CB -0.175 29.771 30.300 -0.590 0.000 0.864 203 R HN 0.342 nan 8.270 nan 0.000 0.440 204 A N 0.151 123.021 122.820 0.083 0.000 1.877 204 A HA -0.062 4.259 4.320 0.001 0.000 0.216 204 A C 2.327 179.980 177.584 0.114 0.000 1.186 204 A CA 1.624 53.823 52.037 0.270 0.000 0.620 204 A CB -1.257 17.870 19.000 0.211 0.000 0.822 204 A HN 0.551 nan 8.150 nan 0.000 0.443 205 G N -0.593 108.233 108.800 0.044 0.000 2.470 205 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 205 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 205 G C 1.237 176.150 174.900 0.022 0.000 1.121 205 G CA 0.931 46.051 45.100 0.033 0.000 0.766 205 G HN 0.688 nan 8.290 nan 0.000 0.553 206 E N 0.018 120.215 120.200 -0.006 0.000 2.479 206 E HA 0.125 4.476 4.350 0.001 0.000 0.193 206 E C 1.358 177.955 176.600 -0.005 0.000 1.049 206 E CA 0.056 56.440 56.400 -0.027 0.000 0.870 206 E CB 0.437 30.089 29.700 -0.080 0.000 0.944 206 E HN 0.336 nan 8.360 nan 0.000 0.492 207 S N -1.025 114.708 115.700 0.056 0.000 2.666 207 S HA 0.247 4.718 4.470 0.001 0.000 0.239 207 S C 1.193 175.866 174.600 0.122 0.000 1.031 207 S CA 0.237 58.515 58.200 0.130 0.000 1.015 207 S CB 1.467 64.865 63.200 0.329 0.000 0.981 207 S HN 0.425 nan 8.310 nan 0.000 0.547 208 G N 1.996 110.844 108.800 0.080 0.000 2.213 208 G HA2 -0.216 3.744 3.960 0.001 0.000 0.236 208 G HA3 -0.216 3.744 3.960 0.001 0.000 0.236 208 G C 0.073 174.994 174.900 0.034 0.000 0.991 208 G CA -0.309 44.819 45.100 0.046 0.000 0.629 208 G HN 0.491 nan 8.290 nan 0.000 0.517 209 I N 2.055 122.666 120.570 0.068 0.000 2.452 209 I HA 0.258 4.429 4.170 0.001 0.000 0.287 209 I C 0.097 176.209 176.117 -0.008 0.000 1.079 209 I CA -0.205 61.109 61.300 0.024 0.000 1.387 209 I CB 0.890 38.917 38.000 0.044 0.000 1.404 209 I HN 0.147 nan 8.210 nan 0.000 0.522 210 D N 6.914 127.279 120.400 -0.058 0.000 2.347 210 D HA 0.263 4.903 4.640 0.001 0.000 0.235 210 D C -0.671 175.538 176.300 -0.151 0.000 1.149 210 D CA -0.189 53.752 54.000 -0.099 0.000 0.850 210 D CB 1.060 41.791 40.800 -0.116 0.000 1.061 210 D HN 0.105 nan 8.370 nan 0.000 0.487 211 V N 5.984 125.803 119.914 -0.159 0.000 2.407 211 V HA 0.125 4.245 4.120 0.001 0.000 0.278 211 V C 1.448 177.361 176.094 -0.302 0.000 1.037 211 V CA -0.466 61.705 62.300 -0.215 0.000 0.900 211 V CB 1.512 33.240 31.823 -0.158 0.000 0.983 211 V HN 0.634 nan 8.190 nan 0.000 0.459 212 L N 3.909 124.825 121.223 -0.510 0.000 2.418 212 L HA 0.380 4.721 4.340 0.001 0.000 0.218 212 L C 1.017 177.642 176.870 -0.409 0.000 1.125 212 L CA 0.858 55.337 54.840 -0.602 0.000 0.835 212 L CB -0.213 41.239 42.059 -1.013 0.000 0.953 212 L HN 0.833 nan 8.230 nan 0.000 0.454 213 G N -0.866 107.799 108.800 -0.226 0.000 2.442 213 G HA2 0.255 4.215 3.960 0.001 0.000 0.296 213 G HA3 0.255 4.215 3.960 0.001 0.000 0.296 213 G C -1.831 173.346 174.900 0.461 0.000 1.564 213 G CA -0.704 44.558 45.100 0.271 0.000 0.828 213 G HN -0.146 nan 8.290 nan 0.000 0.571 214 N N -0.356 118.635 118.700 0.486 0.000 2.321 214 N HA 0.681 5.421 4.740 0.001 0.000 0.299 214 N C -0.846 174.826 175.510 0.271 0.000 1.048 214 N CA -0.487 52.764 53.050 0.336 0.000 0.836 214 N CB 2.147 40.769 38.487 0.225 0.000 1.269 214 N HN 0.443 nan 8.380 nan 0.000 0.486 215 I N 2.248 122.936 120.570 0.196 0.000 2.411 215 I HA 0.279 4.449 4.170 0.001 0.000 0.284 215 I C -1.010 175.143 176.117 0.059 0.000 1.012 215 I CA -0.589 60.731 61.300 0.033 0.000 1.119 215 I CB 1.123 39.153 38.000 0.048 0.000 1.261 215 I HN 0.111 nan 8.210 nan 0.000 0.448 216 L N 7.553 128.802 121.223 0.043 0.000 2.298 216 L HA 0.502 4.843 4.340 0.001 0.000 0.284 216 L C -0.485 176.384 176.870 -0.003 0.000 1.013 216 L CA -0.202 54.655 54.840 0.029 0.000 0.824 216 L CB 1.334 43.444 42.059 0.085 0.000 1.221 216 L HN 0.416 nan 8.230 nan 0.000 0.418 217 L N 4.651 125.832 121.223 -0.070 0.000 2.280 217 L HA 0.432 4.773 4.340 0.001 0.000 0.287 217 L C -0.005 176.838 176.870 -0.045 0.000 1.023 217 L CA -0.868 53.916 54.840 -0.093 0.000 0.819 217 L CB 0.800 42.634 42.059 -0.375 0.000 1.212 217 L HN 0.605 nan 8.230 nan 0.000 0.420 218 N N 1.892 120.647 118.700 0.091 0.000 2.699 218 N HA -0.141 4.599 4.740 0.001 0.000 0.256 218 N C -2.354 173.147 175.510 -0.014 0.000 0.993 218 N CA 0.309 53.428 53.050 0.116 0.000 0.759 218 N CB -1.219 37.395 38.487 0.212 0.000 0.906 218 N HN 0.445 nan 8.380 nan 0.000 0.541 219 P HA -0.081 nan 4.420 nan 0.000 0.266 219 P C 0.239 177.280 177.300 -0.431 0.000 1.195 219 P CA 0.011 62.904 63.100 -0.346 0.000 0.768 219 P CB 0.676 32.133 31.700 -0.405 0.000 0.838 220 M N 4.238 123.487 119.600 -0.584 0.000 2.201 220 M HA 0.318 4.799 4.480 0.001 0.000 0.345 220 M C -1.549 174.569 176.300 -0.304 0.000 1.352 220 M CA -0.051 55.041 55.300 -0.346 0.000 1.218 220 M CB -0.612 31.759 32.600 -0.380 0.000 1.512 220 M HN 0.172 nan 8.290 nan 0.000 0.447 221 F N 2.134 122.259 119.950 0.292 0.000 2.620 221 F HA 0.920 5.447 4.527 0.001 0.000 0.320 221 F C 0.479 176.255 175.800 -0.039 0.000 1.069 221 F CA -0.696 57.415 58.000 0.185 0.000 0.953 221 F CB 1.969 40.999 39.000 0.049 0.000 1.322 221 F HN 0.572 nan 8.300 nan 0.000 0.479 222 G N -0.880 107.642 108.800 -0.463 0.000 2.753 222 G HA2 0.690 4.651 3.960 0.001 0.000 0.303 222 G HA3 0.690 4.651 3.960 0.001 0.000 0.303 222 G C -1.100 172.685 174.900 -1.857 0.000 1.242 222 G CA -0.256 44.032 45.100 -1.354 0.000 0.810 222 G HN 1.172 nan 8.290 nan 0.000 0.515 223 G N -1.574 106.366 108.800 -1.434 0.000 2.356 223 G HA2 0.391 4.352 3.960 0.001 0.000 0.294 223 G HA3 0.391 4.352 3.960 0.001 0.000 0.294 223 G C -0.110 174.660 174.900 -0.217 0.000 1.423 223 G CA -0.043 44.570 45.100 -0.812 0.000 0.806 223 G HN 0.442 nan 8.290 nan 0.000 0.527 224 N N -0.160 118.516 118.700 -0.040 0.000 2.166 224 N HA -0.053 4.688 4.740 0.001 0.000 0.186 224 N C 1.027 176.632 175.510 0.159 0.000 1.019 224 N CA 1.165 54.238 53.050 0.039 0.000 0.856 224 N CB -0.010 38.493 38.487 0.028 0.000 0.993 224 N HN 0.752 nan 8.380 nan 0.000 0.426 225 E N 1.103 121.472 120.200 0.281 0.000 2.398 225 E HA 0.002 4.352 4.350 0.001 0.000 0.263 225 E C -0.466 176.337 176.600 0.339 0.000 1.046 225 E CA -0.390 56.171 56.400 0.268 0.000 0.908 225 E CB 0.560 30.388 29.700 0.213 0.000 0.963 225 E HN -0.059 nan 8.360 nan 0.000 0.431 226 R N 3.175 123.792 120.500 0.195 0.000 2.204 226 R HA 0.165 4.506 4.340 0.001 0.000 0.341 226 R C -0.223 176.124 176.300 0.079 0.000 1.035 226 R CA -0.339 55.871 56.100 0.184 0.000 0.887 226 R CB 0.431 30.812 30.300 0.135 0.000 1.114 226 R HN 0.682 nan 8.270 nan 0.000 0.473 227 T N -0.931 113.635 114.554 0.021 0.000 2.748 227 T HA 0.081 4.432 4.350 0.001 0.000 0.304 227 T C 1.232 175.905 174.700 -0.046 0.000 1.041 227 T CA -0.598 61.412 62.100 -0.149 0.000 1.033 227 T CB 1.144 69.778 68.868 -0.390 0.000 0.995 227 T HN 0.345 nan 8.240 nan 0.000 0.536 228 E N 0.801 120.961 120.200 -0.066 0.000 2.077 228 E HA -0.119 4.232 4.350 0.001 0.000 0.193 228 E C 2.599 179.209 176.600 0.016 0.000 0.989 228 E CA 1.664 58.054 56.400 -0.017 0.000 0.800 228 E CB -0.747 28.938 29.700 -0.025 0.000 0.746 228 E HN 0.873 nan 8.360 nan 0.000 0.452 229 S N 0.730 116.436 115.700 0.010 0.000 2.382 229 S HA -0.139 4.331 4.470 0.001 0.000 0.228 229 S C 1.896 176.555 174.600 0.099 0.000 1.027 229 S CA 1.055 59.289 58.200 0.058 0.000 0.991 229 S CB -0.243 62.991 63.200 0.057 0.000 0.823 229 S HN 0.231 nan 8.310 nan 0.000 0.469 230 E N 1.458 121.723 120.200 0.108 0.000 2.072 230 E HA -0.080 4.271 4.350 0.001 0.000 0.191 230 E C 2.238 178.914 176.600 0.125 0.000 0.985 230 E CA 1.153 57.647 56.400 0.157 0.000 0.801 230 E CB -0.089 29.736 29.700 0.209 0.000 0.750 230 E HN 0.588 nan 8.360 nan 0.000 0.452 231 K N 0.380 120.836 120.400 0.095 0.000 2.057 231 K HA -0.088 4.233 4.320 0.001 0.000 0.206 231 K C 2.455 179.097 176.600 0.070 0.000 1.050 231 K CA 1.484 57.818 56.287 0.078 0.000 0.935 231 K CB -0.050 32.485 32.500 0.059 0.000 0.715 231 K HN 0.070 nan 8.250 nan 0.000 0.439 232 S N 0.748 116.489 115.700 0.069 0.000 2.414 232 S HA -0.001 4.469 4.470 0.001 0.000 0.227 232 S C 1.790 176.442 174.600 0.086 0.000 1.022 232 S CA 0.567 58.808 58.200 0.069 0.000 0.958 232 S CB -0.179 63.060 63.200 0.065 0.000 0.797 232 S HN 0.172 nan 8.310 nan 0.000 0.493 233 L N 1.296 122.587 121.223 0.114 0.000 2.607 233 L HA 0.291 4.631 4.340 0.001 0.000 0.228 233 L C 0.307 177.241 176.870 0.106 0.000 1.123 233 L CA -0.210 54.718 54.840 0.147 0.000 0.890 233 L CB -0.385 41.807 42.059 0.221 0.000 1.103 233 L HN 0.193 nan 8.230 nan 0.000 0.468 234 D N 1.505 121.962 120.400 0.094 0.000 2.662 234 D HA 0.033 4.673 4.640 0.001 0.000 0.237 234 D C 1.416 177.741 176.300 0.041 0.000 1.154 234 D CA 1.423 55.475 54.000 0.086 0.000 0.861 234 D CB 0.632 41.484 40.800 0.087 0.000 1.146 234 D HN 0.352 nan 8.370 nan 0.000 0.518 235 G N 4.051 112.876 108.800 0.043 0.000 2.196 235 G HA2 -0.403 3.558 3.960 0.001 0.000 0.268 235 G HA3 -0.403 3.558 3.960 0.001 0.000 0.268 235 G C 1.257 176.095 174.900 -0.103 0.000 0.975 235 G CA 0.896 45.995 45.100 -0.001 0.000 0.648 235 G HN 0.599 nan 8.290 nan 0.000 0.538 236 K N -1.263 119.025 120.400 -0.187 0.000 2.186 236 K HA 0.162 4.482 4.320 0.001 0.000 0.202 236 K C 0.238 176.304 176.600 -0.889 0.000 1.052 236 K CA 0.943 56.921 56.287 -0.515 0.000 0.965 236 K CB 0.215 32.350 32.500 -0.608 0.000 0.746 236 K HN 0.471 nan 8.250 nan 0.000 0.457 237 Y N -0.054 120.134 120.300 -0.187 0.000 2.495 237 Y HA 0.180 4.720 4.550 -0.016 0.000 0.362 237 Y C -0.578 175.073 175.900 -0.415 0.000 0.956 237 Y CA -1.090 56.733 58.100 -0.462 0.000 1.127 237 Y CB -0.098 38.221 38.460 -0.234 0.000 1.173 237 Y HN -0.010 nan 8.280 nan 0.000 0.639 238 F N -2.409 117.581 119.950 0.068 0.000 2.558 238 F HA -0.296 4.225 4.527 -0.010 0.000 0.554 238 F C -0.104 175.709 175.800 0.023 0.000 0.517 238 F CA 0.013 58.009 58.000 -0.006 0.000 1.084 238 F CB -1.493 37.480 39.000 -0.045 0.000 1.821 238 F HN -0.009 nan 8.300 nan 0.000 0.262 239 V N 0.214 120.255 119.914 0.213 0.000 2.628 239 V HA 0.757 4.877 4.120 0.001 0.000 0.306 239 V C 0.255 176.443 176.094 0.157 0.000 1.045 239 V CA -0.226 62.188 62.300 0.190 0.000 0.905 239 V CB 2.050 33.997 31.823 0.206 0.000 0.997 239 V HN 0.300 nan 8.190 nan 0.000 0.436 240 T N -0.185 114.467 114.554 0.164 0.000 2.908 240 T HA 0.542 4.892 4.350 0.001 0.000 0.290 240 T C 0.741 175.552 174.700 0.185 0.000 1.034 240 T CA -0.574 61.616 62.100 0.149 0.000 1.010 240 T CB 1.784 70.724 68.868 0.121 0.000 1.068 240 T HN 0.152 nan 8.240 nan 0.000 0.481 241 V N 1.545 121.566 119.914 0.178 0.000 2.407 241 V HA -0.103 4.018 4.120 0.001 0.000 0.248 241 V C 2.963 179.183 176.094 0.210 0.000 1.055 241 V CA 2.020 64.445 62.300 0.209 0.000 1.049 241 V CB -0.942 30.994 31.823 0.187 0.000 0.662 241 V HN 0.969 nan 8.190 nan 0.000 0.455 242 R N 1.210 121.813 120.500 0.172 0.000 2.083 242 R HA -0.254 4.086 4.340 0.001 0.000 0.237 242 R C 2.071 178.488 176.300 0.196 0.000 1.137 242 R CA 2.504 58.704 56.100 0.167 0.000 0.951 242 R CB -0.426 29.951 30.300 0.127 0.000 0.851 242 R HN 0.801 nan 8.270 nan 0.000 0.434 243 D N -0.627 119.883 120.400 0.183 0.000 2.183 243 D HA -0.136 4.504 4.640 0.001 0.000 0.203 243 D C 1.692 178.171 176.300 0.297 0.000 0.969 243 D CA 0.518 54.620 54.000 0.170 0.000 0.842 243 D CB -0.090 40.817 40.800 0.178 0.000 0.957 243 D HN 0.050 nan 8.370 nan 0.000 0.484 244 R N 0.724 121.423 120.500 0.330 0.000 2.073 244 R HA -0.094 4.247 4.340 0.001 0.000 0.234 244 R C 1.511 178.044 176.300 0.389 0.000 1.134 244 R CA 1.390 57.704 56.100 0.357 0.000 0.952 244 R CB -0.900 29.619 30.300 0.364 0.000 0.850 244 R HN 0.353 nan 8.270 nan 0.000 0.433 245 D N -0.598 120.020 120.400 0.364 0.000 2.149 245 D HA -0.186 4.455 4.640 0.001 0.000 0.198 245 D C 1.680 178.147 176.300 0.278 0.000 0.990 245 D CA 0.778 54.980 54.000 0.337 0.000 0.839 245 D CB -0.368 40.575 40.800 0.237 0.000 0.948 245 D HN 0.286 nan 8.370 nan 0.000 0.460 246 W N 0.302 121.620 121.300 0.031 0.000 2.355 246 W HA -0.265 4.396 4.660 0.002 0.000 0.309 246 W C 1.956 178.399 176.519 -0.126 0.000 1.206 246 W CA 1.302 58.588 57.345 -0.099 0.000 1.284 246 W CB -0.406 28.900 29.460 -0.256 0.000 1.145 246 W HN -0.037 nan 8.180 nan 0.000 0.502 247 Y N -1.348 119.237 120.300 0.475 0.000 2.242 247 Y HA -0.188 4.363 4.550 0.000 0.000 0.291 247 Y C 2.092 178.010 175.900 0.031 0.000 1.137 247 Y CA 1.703 59.951 58.100 0.247 0.000 1.181 247 Y CB -1.393 37.105 38.460 0.064 0.000 0.989 247 Y HN -0.004 nan 8.280 nan 0.000 0.527 248 W N 0.408 121.863 121.300 0.259 0.000 2.381 248 W HA -0.166 4.495 4.660 0.001 0.000 0.301 248 W C 2.574 179.088 176.519 -0.008 0.000 1.205 248 W CA 1.217 58.641 57.345 0.132 0.000 1.285 248 W CB -0.235 29.276 29.460 0.084 0.000 1.133 248 W HN -0.108 nan 8.180 nan 0.000 0.521 249 K N 0.472 120.953 120.400 0.135 0.000 2.147 249 K HA -0.143 4.178 4.320 0.001 0.000 0.205 249 K C 2.083 178.567 176.600 -0.193 0.000 1.049 249 K CA 1.436 57.679 56.287 -0.074 0.000 0.936 249 K CB -0.262 32.137 32.500 -0.169 0.000 0.722 249 K HN 0.086 nan 8.250 nan 0.000 0.446 250 A N 0.104 122.758 122.820 -0.278 0.000 1.968 250 A HA -0.080 4.240 4.320 0.001 0.000 0.217 250 A C 1.834 179.365 177.584 -0.087 0.000 1.169 250 A CA 0.827 52.678 52.037 -0.311 0.000 0.638 250 A CB -0.467 18.238 19.000 -0.491 0.000 0.812 250 A HN 0.488 nan 8.150 nan 0.000 0.446 251 F N 0.225 120.077 119.950 -0.164 0.000 2.262 251 F HA 0.336 4.864 4.527 0.002 0.000 0.292 251 F C 0.619 176.283 175.800 -0.228 0.000 1.081 251 F CA -0.206 57.659 58.000 -0.226 0.000 1.355 251 F CB -0.183 38.584 39.000 -0.388 0.000 1.069 251 F HN -0.011 nan 8.300 nan 0.000 0.506 252 L N 1.689 122.713 121.223 -0.332 0.000 2.464 252 L HA 0.229 4.569 4.340 0.001 0.000 0.264 252 L C -1.948 174.670 176.870 -0.420 0.000 1.199 252 L CA -2.000 52.512 54.840 -0.546 0.000 0.818 252 L CB -0.277 41.568 42.059 -0.356 0.000 1.102 252 L HN -0.092 nan 8.230 nan 0.000 0.473 253 P HA -0.024 nan 4.420 nan 0.000 0.268 253 P C -0.747 176.441 177.300 -0.186 0.000 1.208 253 P CA -0.182 62.767 63.100 -0.252 0.000 0.777 253 P CB 0.341 31.917 31.700 -0.206 0.000 0.875 254 E N 1.313 121.433 120.200 -0.133 0.000 2.415 254 E HA 0.155 4.505 4.350 0.001 0.000 0.263 254 E C 1.507 178.055 176.600 -0.088 0.000 0.995 254 E CA 1.298 57.635 56.400 -0.105 0.000 0.915 254 E CB -0.150 29.501 29.700 -0.082 0.000 0.951 254 E HN 0.791 nan 8.360 nan 0.000 0.449 255 G N 3.090 111.842 108.800 -0.080 0.000 2.199 255 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 255 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 255 G C 0.378 175.238 174.900 -0.065 0.000 0.982 255 G CA 0.105 45.168 45.100 -0.063 0.000 0.632 255 G HN 0.449 nan 8.290 nan 0.000 0.529 256 E N 1.324 121.469 120.200 -0.092 0.000 2.312 256 E HA 0.503 4.853 4.350 0.001 0.000 0.259 256 E C 0.216 176.762 176.600 -0.090 0.000 1.122 256 E CA 0.307 56.653 56.400 -0.090 0.000 0.922 256 E CB 1.164 30.774 29.700 -0.150 0.000 1.109 256 E HN 0.584 nan 8.360 nan 0.000 0.442 257 D N -1.463 118.889 120.400 -0.081 0.000 2.654 257 D HA 0.223 4.864 4.640 0.001 0.000 0.255 257 D C 0.314 176.530 176.300 -0.140 0.000 1.101 257 D CA -0.687 53.260 54.000 -0.089 0.000 1.116 257 D CB 0.480 41.242 40.800 -0.063 0.000 1.348 257 D HN 0.136 nan 8.370 nan 0.000 0.609 258 R N -0.610 119.777 120.500 -0.188 0.000 2.346 258 R HA 0.042 4.383 4.340 0.001 0.000 0.199 258 R C 0.314 176.420 176.300 -0.323 0.000 1.015 258 R CA 0.354 56.243 56.100 -0.351 0.000 1.058 258 R CB 0.071 30.102 30.300 -0.449 0.000 0.921 258 R HN 0.393 nan 8.270 nan 0.000 0.475 259 E N -0.019 120.071 120.200 -0.183 0.000 2.474 259 E HA -0.018 4.332 4.350 0.001 0.000 0.195 259 E C -0.032 176.489 176.600 -0.132 0.000 1.039 259 E CA 0.057 56.368 56.400 -0.148 0.000 0.881 259 E CB 0.002 29.650 29.700 -0.086 0.000 0.970 259 E HN 0.308 nan 8.360 nan 0.000 0.486 260 H N 1.627 120.555 119.070 -0.237 0.000 2.848 260 H HA 0.026 4.582 4.556 0.001 0.000 0.341 260 H C -1.739 173.453 175.328 -0.228 0.000 1.060 260 H CA -1.344 54.561 56.048 -0.238 0.000 1.444 260 H CB 1.474 31.053 29.762 -0.305 0.000 1.446 260 H HN -0.218 nan 8.280 nan 0.000 0.583 261 P HA -0.148 nan 4.420 nan 0.000 0.218 261 P C 0.962 178.303 177.300 0.069 0.000 1.146 261 P CA 2.032 65.037 63.100 -0.159 0.000 0.813 261 P CB 0.060 31.620 31.700 -0.233 0.000 0.778 262 A N -1.796 121.220 122.820 0.326 0.000 2.015 262 A HA -0.183 4.138 4.320 0.001 0.000 0.219 262 A C 2.343 180.137 177.584 0.350 0.000 1.163 262 A CA 1.575 53.865 52.037 0.421 0.000 0.646 262 A CB -1.621 17.460 19.000 0.136 0.000 0.806 262 A HN 0.329 nan 8.150 nan 0.000 0.448 263 C N -0.971 118.333 119.300 0.006 0.000 2.520 263 C HA 0.238 4.699 4.460 0.001 0.000 0.291 263 C C 0.839 175.645 174.990 -0.307 0.000 1.364 263 C CA 0.703 59.436 59.018 -0.476 0.000 1.781 263 C CB -0.656 26.509 27.740 -0.957 0.000 2.171 263 C HN 0.543 nan 8.230 nan 0.000 0.516 264 N N 0.765 119.308 118.700 -0.262 0.000 2.706 264 N HA 0.347 5.087 4.740 0.001 0.000 0.240 264 N C -1.719 173.672 175.510 -0.199 0.000 1.039 264 N CA -2.161 50.743 53.050 -0.243 0.000 0.888 264 N CB 1.346 39.671 38.487 -0.270 0.000 1.128 264 N HN 0.317 nan 8.380 nan 0.000 0.512 265 P HA -0.061 nan 4.420 nan 0.000 0.226 265 P C 0.019 176.912 177.300 -0.678 0.000 1.146 265 P CA 0.907 63.708 63.100 -0.498 0.000 0.773 265 P CB 0.013 31.197 31.700 -0.860 0.000 0.772 266 F N -0.294 119.572 119.950 -0.141 0.000 2.791 266 F HA 0.248 4.775 4.527 0.000 0.000 0.308 266 F C 1.382 177.146 175.800 -0.060 0.000 1.138 266 F CA -0.631 57.310 58.000 -0.099 0.000 1.294 266 F CB -0.150 38.793 39.000 -0.094 0.000 0.975 266 F HN -0.180 nan 8.300 nan 0.000 0.512 267 S N 0.987 116.691 115.700 0.007 0.000 2.593 267 S HA 0.197 4.668 4.470 0.001 0.000 0.269 267 S C -1.377 173.214 174.600 -0.016 0.000 1.334 267 S CA -0.987 57.207 58.200 -0.009 0.000 1.015 267 S CB 1.207 64.357 63.200 -0.083 0.000 0.912 267 S HN -0.002 nan 8.310 nan 0.000 0.541 268 P HA -0.010 nan 4.420 nan 0.000 0.221 268 P C 0.918 178.189 177.300 -0.048 0.000 1.145 268 P CA 1.043 64.132 63.100 -0.019 0.000 0.795 268 P CB 0.070 31.761 31.700 -0.016 0.000 0.775 269 R N -1.084 119.370 120.500 -0.078 0.000 2.240 269 R HA 0.138 4.478 4.340 0.001 0.000 0.203 269 R C 1.405 177.629 176.300 -0.127 0.000 1.011 269 R CA 0.268 56.301 56.100 -0.112 0.000 1.007 269 R CB -0.378 29.828 30.300 -0.157 0.000 0.911 269 R HN 0.164 nan 8.270 nan 0.000 0.468 270 G N 1.250 109.978 108.800 -0.121 0.000 2.467 270 G HA2 0.074 4.034 3.960 0.001 0.000 0.257 270 G HA3 0.074 4.034 3.960 0.001 0.000 0.257 270 G C -0.817 174.019 174.900 -0.107 0.000 1.227 270 G CA -0.494 44.524 45.100 -0.136 0.000 0.835 270 G HN 0.038 nan 8.290 nan 0.000 0.556 271 K N 0.840 121.174 120.400 -0.111 0.000 2.326 271 K HA 0.240 4.560 4.320 0.001 0.000 0.275 271 K C 0.859 177.407 176.600 -0.088 0.000 1.018 271 K CA -0.302 55.932 56.287 -0.089 0.000 0.962 271 K CB 0.532 32.980 32.500 -0.086 0.000 0.953 271 K HN 0.452 nan 8.250 nan 0.000 0.475 272 S N 3.269 118.936 115.700 -0.055 0.000 2.568 272 S HA 0.051 4.522 4.470 0.001 0.000 0.282 272 S C 0.936 175.504 174.600 -0.053 0.000 1.338 272 S CA -0.587 57.593 58.200 -0.033 0.000 1.045 272 S CB 0.334 63.523 63.200 -0.018 0.000 0.873 272 S HN 0.564 nan 8.310 nan 0.000 0.516 273 L N 2.332 123.530 121.223 -0.042 0.000 2.640 273 L HA 0.325 4.665 4.340 0.001 0.000 0.230 273 L C 0.785 177.636 176.870 -0.033 0.000 1.123 273 L CA 0.376 55.168 54.840 -0.080 0.000 0.900 273 L CB -1.026 40.943 42.059 -0.150 0.000 1.146 273 L HN 0.717 nan 8.230 nan 0.000 0.484 274 E N 0.883 121.075 120.200 -0.014 0.000 2.415 274 E HA 0.299 4.649 4.350 0.001 0.000 0.260 274 E C 1.213 177.811 176.600 -0.003 0.000 1.016 274 E CA 0.844 57.240 56.400 -0.007 0.000 0.924 274 E CB 0.179 29.874 29.700 -0.008 0.000 0.961 274 E HN 0.363 nan 8.360 nan 0.000 0.459 275 G N 3.033 111.837 108.800 0.006 0.000 2.160 275 G HA2 -0.222 3.738 3.960 0.001 0.000 0.251 275 G HA3 -0.222 3.738 3.960 0.001 0.000 0.251 275 G C -0.092 174.818 174.900 0.017 0.000 1.008 275 G CA 0.264 45.371 45.100 0.011 0.000 0.724 275 G HN 0.497 nan 8.290 nan 0.000 0.514 276 V N 0.178 120.107 119.914 0.025 0.000 2.547 276 V HA 0.679 4.799 4.120 0.001 0.000 0.299 276 V C 0.981 177.129 176.094 0.089 0.000 1.040 276 V CA 0.042 62.366 62.300 0.041 0.000 0.913 276 V CB 1.899 33.734 31.823 0.020 0.000 0.992 276 V HN 0.454 nan 8.190 nan 0.000 0.449 277 S N 4.323 120.075 115.700 0.087 0.000 2.498 277 S HA 0.387 4.858 4.470 0.001 0.000 0.314 277 S C -0.902 173.802 174.600 0.174 0.000 1.141 277 S CA -0.151 58.106 58.200 0.095 0.000 1.087 277 S CB -0.854 62.374 63.200 0.047 0.000 1.178 277 S HN 0.467 nan 8.310 nan 0.000 0.533 278 F N 6.903 126.857 119.950 0.007 0.000 2.551 278 F HA 0.627 5.154 4.527 0.000 0.000 0.316 278 F C -2.182 173.643 175.800 0.041 0.000 1.089 278 F CA -1.985 56.026 58.000 0.019 0.000 0.915 278 F CB 1.718 40.737 39.000 0.032 0.000 1.186 278 F HN 0.382 nan 8.300 nan 0.000 0.456 279 P HA 0.141 nan 4.420 nan 0.000 0.272 279 P C -1.432 175.870 177.300 0.004 0.000 1.230 279 P CA -0.499 62.478 63.100 -0.206 0.000 0.788 279 P CB 0.760 32.290 31.700 -0.283 0.000 0.949 280 K N 0.489 120.960 120.400 0.118 0.000 2.380 280 K HA 0.334 4.655 4.320 0.001 0.000 0.267 280 K C -0.318 176.556 176.600 0.457 0.000 0.990 280 K CA -0.296 56.155 56.287 0.274 0.000 0.946 280 K CB 0.012 32.661 32.500 0.248 0.000 0.937 280 K HN 0.271 nan 8.250 nan 0.000 0.491 281 S N 1.350 117.310 115.700 0.433 0.000 2.542 281 S HA 0.430 4.900 4.470 0.001 0.000 0.293 281 S C -1.458 173.170 174.600 0.047 0.000 1.089 281 S CA -0.989 57.407 58.200 0.326 0.000 0.961 281 S CB 1.339 64.757 63.200 0.362 0.000 1.062 281 S HN 0.558 nan 8.310 nan 0.000 0.483 282 L N 3.258 124.292 121.223 -0.316 0.000 2.345 282 L HA 0.660 5.000 4.340 0.001 0.000 0.274 282 L C -1.479 175.318 176.870 -0.121 0.000 0.999 282 L CA -0.397 54.180 54.840 -0.439 0.000 0.849 282 L CB 1.005 42.456 42.059 -1.013 0.000 1.220 282 L HN 0.446 nan 8.230 nan 0.000 0.422 283 V N 6.000 125.928 119.914 0.023 0.000 2.357 283 V HA 0.493 4.613 4.120 0.001 0.000 0.284 283 V C -0.225 175.928 176.094 0.098 0.000 1.018 283 V CA -0.654 61.720 62.300 0.123 0.000 0.841 283 V CB 1.678 33.650 31.823 0.248 0.000 0.991 283 V HN 0.488 nan 8.190 nan 0.000 0.437 284 V N 6.003 125.979 119.914 0.103 0.000 2.398 284 V HA 0.490 4.611 4.120 0.001 0.000 0.286 284 V C -0.153 176.041 176.094 0.166 0.000 1.026 284 V CA -0.494 61.887 62.300 0.136 0.000 0.868 284 V CB 1.829 33.763 31.823 0.186 0.000 0.982 284 V HN 0.602 nan 8.190 nan 0.000 0.443 285 V N 4.195 124.194 119.914 0.142 0.000 2.444 285 V HA 0.669 4.790 4.120 0.001 0.000 0.294 285 V C 0.410 176.589 176.094 0.141 0.000 1.022 285 V CA -0.708 61.665 62.300 0.121 0.000 0.850 285 V CB 1.767 33.586 31.823 -0.006 0.000 0.992 285 V HN 0.963 nan 8.190 nan 0.000 0.426 286 A N 3.457 126.377 122.820 0.167 0.000 2.362 286 A HA 0.584 4.904 4.320 0.001 0.000 0.276 286 A C 1.503 179.145 177.584 0.098 0.000 1.153 286 A CA 0.329 52.423 52.037 0.096 0.000 0.813 286 A CB 0.741 19.857 19.000 0.194 0.000 1.081 286 A HN 1.132 nan 8.150 nan 0.000 0.507 287 G N 1.520 110.368 108.800 0.080 0.000 2.462 287 G HA2 -0.094 3.866 3.960 0.001 0.000 0.220 287 G HA3 -0.094 3.866 3.960 0.001 0.000 0.220 287 G C 0.848 175.766 174.900 0.029 0.000 1.121 287 G CA 0.731 45.915 45.100 0.140 0.000 0.758 287 G HN 0.660 nan 8.290 nan 0.000 0.559 288 L N 0.696 121.872 121.223 -0.078 0.000 2.791 288 L HA 0.251 4.592 4.340 0.001 0.000 0.239 288 L C -0.059 176.814 176.870 0.005 0.000 1.203 288 L CA -0.438 54.294 54.840 -0.180 0.000 1.002 288 L CB 0.273 41.963 42.059 -0.615 0.000 1.295 288 L HN 0.011 nan 8.230 nan 0.000 0.504 289 D N 1.427 121.882 120.400 0.091 0.000 2.280 289 D HA 0.084 4.724 4.640 0.001 0.000 0.243 289 D C 1.285 177.690 176.300 0.175 0.000 1.129 289 D CA -0.328 53.767 54.000 0.160 0.000 0.848 289 D CB 1.730 42.632 40.800 0.170 0.000 1.107 289 D HN 0.189 nan 8.370 nan 0.000 0.471 290 L N 3.829 125.175 121.223 0.204 0.000 2.261 290 L HA -0.086 4.255 4.340 0.001 0.000 0.216 290 L C 1.480 178.488 176.870 0.230 0.000 1.114 290 L CA 1.316 56.280 54.840 0.208 0.000 0.777 290 L CB -0.519 41.668 42.059 0.213 0.000 0.910 290 L HN 0.486 nan 8.230 nan 0.000 0.440 291 I N -2.912 117.819 120.570 0.269 0.000 3.858 291 I HA 0.132 4.303 4.170 0.001 0.000 0.325 291 I C 2.239 178.537 176.117 0.302 0.000 1.403 291 I CA -0.270 61.255 61.300 0.376 0.000 1.169 291 I CB -0.353 37.921 38.000 0.457 0.000 1.077 291 I HN 0.211 nan 8.210 nan 0.000 0.403 292 R N 1.867 122.478 120.500 0.185 0.000 2.113 292 R HA -0.235 4.106 4.340 0.001 0.000 0.244 292 R C 1.351 177.686 176.300 0.059 0.000 1.142 292 R CA 2.665 58.828 56.100 0.105 0.000 0.953 292 R CB -0.266 30.075 30.300 0.070 0.000 0.860 292 R HN 0.416 nan 8.270 nan 0.000 0.438 293 D N -0.708 119.696 120.400 0.008 0.000 2.178 293 D HA -0.179 4.461 4.640 0.001 0.000 0.201 293 D C 1.603 177.845 176.300 -0.096 0.000 0.980 293 D CA 1.219 55.152 54.000 -0.112 0.000 0.842 293 D CB -0.390 40.266 40.800 -0.241 0.000 0.948 293 D HN 0.428 nan 8.370 nan 0.000 0.472 294 W N 1.123 122.495 121.300 0.119 0.000 2.418 294 W HA -0.055 4.605 4.660 -0.001 0.000 0.292 294 W C 2.591 179.239 176.519 0.214 0.000 1.213 294 W CA 0.270 57.714 57.345 0.165 0.000 1.283 294 W CB -0.130 29.464 29.460 0.224 0.000 1.119 294 W HN 0.010 nan 8.180 nan 0.000 0.542 295 Q N 0.220 120.277 119.800 0.429 0.000 2.079 295 Q HA -0.151 4.189 4.340 0.001 0.000 0.200 295 Q C 2.176 178.334 176.000 0.263 0.000 0.974 295 Q CA 1.377 57.404 55.803 0.373 0.000 0.840 295 Q CB -0.524 28.370 28.738 0.260 0.000 0.898 295 Q HN 0.362 nan 8.270 nan 0.000 0.430 296 L N 0.040 121.329 121.223 0.110 0.000 2.093 296 L HA -0.140 4.200 4.340 0.001 0.000 0.208 296 L C 2.442 179.328 176.870 0.027 0.000 1.085 296 L CA 0.863 55.711 54.840 0.013 0.000 0.755 296 L CB -0.542 41.464 42.059 -0.089 0.000 0.904 296 L HN 0.218 nan 8.230 nan 0.000 0.435 297 A N -0.790 122.060 122.820 0.051 0.000 1.969 297 A HA -0.264 4.056 4.320 0.001 0.000 0.218 297 A C 2.164 179.735 177.584 -0.022 0.000 1.169 297 A CA 1.311 53.346 52.037 -0.004 0.000 0.635 297 A CB -0.718 18.304 19.000 0.036 0.000 0.810 297 A HN 0.493 nan 8.150 nan 0.000 0.445 298 Y N 0.527 120.847 120.300 0.033 0.000 2.163 298 Y HA -0.010 4.541 4.550 0.001 0.000 0.288 298 Y C 2.587 178.487 175.900 0.001 0.000 1.136 298 Y CA 1.217 59.352 58.100 0.059 0.000 1.147 298 Y CB -0.533 37.976 38.460 0.083 0.000 0.987 298 Y HN 0.283 nan 8.280 nan 0.000 0.509 299 A N 0.031 122.875 122.820 0.041 0.000 1.933 299 A HA -0.212 4.108 4.320 0.001 0.000 0.218 299 A C 2.088 179.568 177.584 -0.173 0.000 1.175 299 A CA 1.954 53.963 52.037 -0.047 0.000 0.628 299 A CB -0.793 18.253 19.000 0.076 0.000 0.814 299 A HN 0.534 nan 8.150 nan 0.000 0.444 300 E N 0.113 120.198 120.200 -0.190 0.000 2.106 300 E HA -0.018 4.332 4.350 0.001 0.000 0.192 300 E C 1.962 178.325 176.600 -0.395 0.000 0.984 300 E CA 1.397 57.662 56.400 -0.225 0.000 0.806 300 E CB -0.797 28.794 29.700 -0.182 0.000 0.750 300 E HN 0.395 nan 8.360 nan 0.000 0.458 301 G N 0.713 109.083 108.800 -0.717 0.000 2.418 301 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 301 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 301 G C 1.602 176.022 174.900 -0.800 0.000 1.158 301 G CA 0.920 45.216 45.100 -1.339 0.000 0.771 301 G HN 0.301 nan 8.290 nan 0.000 0.545 302 L N 0.076 121.006 121.223 -0.489 0.000 2.027 302 L HA -0.045 4.295 4.340 0.001 0.000 0.206 302 L C 2.817 179.614 176.870 -0.122 0.000 1.074 302 L CA 1.655 56.389 54.840 -0.176 0.000 0.745 302 L CB -0.390 41.580 42.059 -0.150 0.000 0.898 302 L HN 0.228 nan 8.230 nan 0.000 0.433 303 K N 0.820 121.139 120.400 -0.135 0.000 2.063 303 K HA -0.271 4.049 4.320 0.001 0.000 0.208 303 K C 2.213 178.761 176.600 -0.087 0.000 1.048 303 K CA 1.758 57.998 56.287 -0.078 0.000 0.928 303 K CB -0.021 32.435 32.500 -0.072 0.000 0.713 303 K HN 0.059 nan 8.250 nan 0.000 0.442 304 K N -0.255 120.058 120.400 -0.144 0.000 2.211 304 K HA -0.054 4.266 4.320 0.001 0.000 0.203 304 K C 1.392 177.939 176.600 -0.089 0.000 1.050 304 K CA 1.092 57.304 56.287 -0.125 0.000 0.945 304 K CB -0.024 32.368 32.500 -0.179 0.000 0.732 304 K HN 0.249 nan 8.250 nan 0.000 0.451 305 A N -0.035 122.734 122.820 -0.085 0.000 2.278 305 A HA 0.232 4.552 4.320 0.001 0.000 0.212 305 A C 1.127 178.703 177.584 -0.014 0.000 1.213 305 A CA 0.585 52.600 52.037 -0.035 0.000 0.840 305 A CB -0.388 18.608 19.000 -0.007 0.000 0.866 305 A HN 0.473 nan 8.150 nan 0.000 0.489 306 G N -1.062 107.729 108.800 -0.015 0.000 2.143 306 G HA2 -0.223 3.738 3.960 0.001 0.000 0.248 306 G HA3 -0.223 3.738 3.960 0.001 0.000 0.248 306 G C -0.010 174.912 174.900 0.037 0.000 0.991 306 G CA 0.305 45.410 45.100 0.008 0.000 0.689 306 G HN 0.492 nan 8.290 nan 0.000 0.522 307 Q N 0.077 119.905 119.800 0.047 0.000 2.260 307 Q HA 0.425 4.766 4.340 0.001 0.000 0.242 307 Q C 0.339 176.407 176.000 0.113 0.000 0.932 307 Q CA -0.508 55.360 55.803 0.110 0.000 0.891 307 Q CB 1.169 29.999 28.738 0.154 0.000 1.222 307 Q HN 0.635 nan 8.270 nan 0.000 0.453 308 E N 0.971 121.261 120.200 0.150 0.000 2.257 308 E HA 0.308 4.658 4.350 0.001 0.000 0.278 308 E C -1.312 175.398 176.600 0.183 0.000 1.049 308 E CA -0.264 56.224 56.400 0.146 0.000 0.876 308 E CB 0.754 30.544 29.700 0.149 0.000 1.035 308 E HN 0.270 nan 8.360 nan 0.000 0.419 309 V N 5.093 125.093 119.914 0.144 0.000 2.777 309 V HA 0.373 4.493 4.120 0.001 0.000 0.306 309 V C -1.491 174.672 176.094 0.114 0.000 1.112 309 V CA -0.789 61.597 62.300 0.143 0.000 0.917 309 V CB 1.887 33.769 31.823 0.099 0.000 1.018 309 V HN 0.700 nan 8.190 nan 0.000 0.426 310 K N 5.896 126.363 120.400 0.111 0.000 2.339 310 K HA 0.636 4.957 4.320 0.001 0.000 0.264 310 K C -1.439 175.196 176.600 0.058 0.000 0.986 310 K CA -0.716 55.620 56.287 0.082 0.000 0.866 310 K CB 1.614 34.166 32.500 0.087 0.000 1.103 310 K HN 0.663 nan 8.250 nan 0.000 0.441 311 L N 5.326 126.587 121.223 0.064 0.000 2.295 311 L HA 0.442 4.782 4.340 0.001 0.000 0.285 311 L C -1.074 175.841 176.870 0.076 0.000 1.035 311 L CA -0.071 54.812 54.840 0.072 0.000 0.806 311 L CB 1.211 43.312 42.059 0.069 0.000 1.214 311 L HN 0.747 nan 8.230 nan 0.000 0.426 312 M N 5.658 125.308 119.600 0.082 0.000 2.023 312 M HA 0.266 4.746 4.480 0.001 0.000 0.325 312 M C -1.016 175.364 176.300 0.134 0.000 0.963 312 M CA -0.184 55.168 55.300 0.088 0.000 0.928 312 M CB 0.709 33.347 32.600 0.063 0.000 1.429 312 M HN 0.618 nan 8.290 nan 0.000 0.404 313 H N 4.884 123.963 119.070 0.016 0.000 2.741 313 H HA 0.404 4.960 4.556 0.001 0.000 0.282 313 H C -1.074 174.236 175.328 -0.030 0.000 1.122 313 H CA -0.625 55.425 56.048 0.003 0.000 1.293 313 H CB 0.672 30.442 29.762 0.012 0.000 1.415 313 H HN 0.628 nan 8.280 nan 0.000 0.472 314 L N 5.697 126.977 121.223 0.094 0.000 2.328 314 L HA 0.076 4.417 4.340 0.001 0.000 0.280 314 L C 1.104 177.874 176.870 -0.168 0.000 1.111 314 L CA -0.544 54.231 54.840 -0.107 0.000 0.909 314 L CB 0.774 42.637 42.059 -0.328 0.000 1.277 314 L HN 0.692 nan 8.230 nan 0.000 0.433 315 E N 1.822 121.891 120.200 -0.218 0.000 2.113 315 E HA -0.252 4.099 4.350 0.001 0.000 0.210 315 E C 1.081 177.590 176.600 -0.153 0.000 1.040 315 E CA 1.861 58.124 56.400 -0.229 0.000 0.847 315 E CB -0.013 29.573 29.700 -0.191 0.000 0.755 315 E HN 0.451 nan 8.360 nan 0.000 0.459 316 K N -0.478 119.847 120.400 -0.124 0.000 2.437 316 K HA 0.391 4.712 4.320 0.001 0.000 0.205 316 K C -0.207 176.260 176.600 -0.222 0.000 1.026 316 K CA -0.023 56.195 56.287 -0.115 0.000 1.153 316 K CB 1.109 33.618 32.500 0.014 0.000 0.863 316 K HN 0.048 nan 8.250 nan 0.000 0.502 317 A N 1.514 124.017 122.820 -0.528 0.000 2.322 317 A HA 0.347 4.667 4.320 0.001 0.000 0.269 317 A C 0.523 177.994 177.584 -0.188 0.000 1.094 317 A CA -0.285 51.363 52.037 -0.648 0.000 0.807 317 A CB 0.404 18.721 19.000 -1.138 0.000 1.047 317 A HN 0.250 nan 8.150 nan 0.000 0.487 318 T N -1.624 112.950 114.554 0.033 0.000 2.905 318 T HA 0.643 4.993 4.350 0.001 0.000 0.283 318 T C 0.313 175.182 174.700 0.282 0.000 1.031 318 T CA -0.094 62.099 62.100 0.155 0.000 1.002 318 T CB 0.354 69.398 68.868 0.293 0.000 1.200 318 T HN 1.637 nan 8.240 nan 0.000 0.560 319 V N -0.975 119.099 119.914 0.266 0.000 2.999 319 V HA 0.535 4.655 4.120 0.001 0.000 0.307 319 V C 1.635 177.724 176.094 -0.008 0.000 1.084 319 V CA 0.224 62.627 62.300 0.172 0.000 1.155 319 V CB -0.504 31.406 31.823 0.144 0.000 0.975 319 V HN 1.971 nan 8.190 nan 0.000 0.490 320 G N 2.779 111.389 108.800 -0.316 0.000 2.166 320 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 320 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 320 G C 0.193 174.685 174.900 -0.681 0.000 0.986 320 G CA 0.983 45.655 45.100 -0.713 0.000 0.683 320 G HN 1.987 nan 8.290 nan 0.000 0.527 321 F N 0.235 119.978 119.950 -0.344 0.000 2.333 321 F HA 0.084 4.610 4.527 -0.002 0.000 0.300 321 F C 1.974 177.758 175.800 -0.026 0.000 1.083 321 F CA 0.868 58.813 58.000 -0.091 0.000 1.395 321 F CB -0.820 38.231 39.000 0.086 0.000 1.056 321 F HN 0.395 nan 8.300 nan 0.000 0.529 322 Y N -0.613 119.379 120.300 -0.515 0.000 2.461 322 Y HA 0.438 4.991 4.550 0.005 0.000 0.277 322 Y C 1.237 177.146 175.900 0.015 0.000 1.182 322 Y CA -0.508 57.542 58.100 -0.083 0.000 1.276 322 Y CB -1.191 37.035 38.460 -0.389 0.000 1.087 322 Y HN 0.164 nan 8.280 nan 0.000 0.519 323 L N -0.095 120.929 121.223 -0.331 0.000 2.375 323 L HA 0.167 4.507 4.340 0.001 0.000 0.215 323 L C -0.457 176.268 176.870 -0.242 0.000 1.108 323 L CA 0.260 54.951 54.840 -0.249 0.000 0.830 323 L CB 0.144 42.000 42.059 -0.338 0.000 0.959 323 L HN 0.165 nan 8.230 nan 0.000 0.457 324 L N 0.181 121.227 121.223 -0.296 0.000 2.410 324 L HA 0.380 4.720 4.340 0.001 0.000 0.270 324 L C -2.233 174.250 176.870 -0.645 0.000 0.983 324 L CA -1.188 53.435 54.840 -0.362 0.000 0.822 324 L CB 1.692 43.623 42.059 -0.214 0.000 1.285 324 L HN -0.280 nan 8.230 nan 0.000 0.409 325 P HA 0.133 nan 4.420 nan 0.000 0.220 325 P C -0.617 176.506 177.300 -0.294 0.000 1.778 325 P CA -0.066 62.430 63.100 -1.006 0.000 0.912 325 P CB -0.163 31.134 31.700 -0.672 0.000 1.861 326 N N 0.933 119.488 118.700 -0.241 0.000 2.299 326 N HA 0.043 4.783 4.740 0.001 0.000 0.246 326 N C -0.583 174.917 175.510 -0.016 0.000 1.254 326 N CA -0.675 52.345 53.050 -0.050 0.000 0.879 326 N CB -0.476 37.981 38.487 -0.048 0.000 1.214 326 N HN 0.217 nan 8.380 nan 0.000 0.510 327 N N -1.641 116.993 118.700 -0.110 0.000 2.591 327 N HA 0.324 5.065 4.740 0.001 0.000 0.263 327 N C -0.401 175.001 175.510 -0.180 0.000 1.308 327 N CA -0.825 52.182 53.050 -0.072 0.000 0.837 327 N CB 0.612 39.108 38.487 0.015 0.000 1.548 327 N HN -0.297 nan 8.380 nan 0.000 0.493 328 N N -0.224 118.389 118.700 -0.145 0.000 2.381 328 N HA -0.104 4.636 4.740 0.001 0.000 0.182 328 N C 0.651 176.081 175.510 -0.133 0.000 1.025 328 N CA 0.863 53.868 53.050 -0.076 0.000 0.888 328 N CB -0.451 37.968 38.487 -0.113 0.000 0.965 328 N HN 0.549 nan 8.380 nan 0.000 0.438 329 H N -0.096 118.955 119.070 -0.033 0.000 2.326 329 H HA -0.077 4.475 4.556 -0.007 0.000 0.301 329 H C 1.880 177.243 175.328 0.058 0.000 1.081 329 H CA 0.695 56.643 56.048 -0.166 0.000 1.334 329 H CB -0.772 28.674 29.762 -0.526 0.000 1.385 329 H HN 0.225 nan 8.280 nan 0.000 0.504 330 F N 2.271 122.329 119.950 0.180 0.000 2.069 330 F HA -0.257 4.270 4.527 0.000 0.000 0.298 330 F C 2.657 178.501 175.800 0.074 0.000 1.113 330 F CA 1.617 59.730 58.000 0.190 0.000 1.214 330 F CB -0.299 38.675 39.000 -0.043 0.000 0.978 330 F HN 0.119 nan 8.300 nan 0.000 0.474 331 H N 0.118 119.327 119.070 0.231 0.000 2.319 331 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 331 H C 2.032 177.346 175.328 -0.023 0.000 1.092 331 H CA 1.889 57.980 56.048 0.072 0.000 1.302 331 H CB -1.331 28.513 29.762 0.137 0.000 1.373 331 H HN 0.456 nan 8.280 nan 0.000 0.497 332 N N 0.059 118.832 118.700 0.121 0.000 2.120 332 N HA -0.118 4.623 4.740 0.001 0.000 0.188 332 N C 2.018 177.546 175.510 0.030 0.000 1.024 332 N CA 1.074 54.162 53.050 0.063 0.000 0.852 332 N CB 0.109 38.627 38.487 0.051 0.000 1.003 332 N HN -0.013 nan 8.380 nan 0.000 0.424 333 V N 1.263 121.196 119.914 0.032 0.000 2.307 333 V HA -0.191 3.929 4.120 0.001 0.000 0.245 333 V C 2.271 178.328 176.094 -0.062 0.000 1.045 333 V CA 1.272 63.592 62.300 0.033 0.000 1.024 333 V CB -0.323 31.616 31.823 0.193 0.000 0.651 333 V HN 0.369 nan 8.190 nan 0.000 0.449 334 M N -0.447 119.037 119.600 -0.193 0.000 2.159 334 M HA -0.159 4.322 4.480 0.001 0.000 0.263 334 M C 1.948 178.189 176.300 -0.099 0.000 1.063 334 M CA 1.577 56.738 55.300 -0.231 0.000 1.110 334 M CB -1.359 30.986 32.600 -0.425 0.000 1.374 334 M HN 0.357 nan 8.290 nan 0.000 0.411 335 D N 0.231 120.601 120.400 -0.050 0.000 2.117 335 D HA -0.142 4.499 4.640 0.001 0.000 0.197 335 D C 2.015 178.317 176.300 0.004 0.000 0.987 335 D CA 1.048 55.042 54.000 -0.009 0.000 0.829 335 D CB -0.104 40.705 40.800 0.014 0.000 0.961 335 D HN 0.288 nan 8.370 nan 0.000 0.460 336 E N 0.370 120.575 120.200 0.008 0.000 2.150 336 E HA -0.053 4.298 4.350 0.001 0.000 0.193 336 E C 2.469 179.095 176.600 0.043 0.000 0.985 336 E CA 0.131 56.550 56.400 0.031 0.000 0.814 336 E CB -0.130 29.582 29.700 0.021 0.000 0.752 336 E HN 0.415 nan 8.360 nan 0.000 0.466 337 I N 0.564 121.133 120.570 -0.001 0.000 2.179 337 I HA -0.259 3.912 4.170 0.001 0.000 0.242 337 I C 2.609 178.742 176.117 0.026 0.000 1.088 337 I CA 1.040 62.344 61.300 0.006 0.000 1.357 337 I CB -0.300 37.671 38.000 -0.049 0.000 1.051 337 I HN 0.039 nan 8.210 nan 0.000 0.409 338 S N 0.572 116.265 115.700 -0.011 0.000 2.356 338 S HA -0.198 4.272 4.470 0.001 0.000 0.223 338 S C 2.224 176.819 174.600 -0.007 0.000 1.032 338 S CA 1.522 59.706 58.200 -0.027 0.000 1.005 338 S CB -0.237 62.948 63.200 -0.024 0.000 0.867 338 S HN 0.473 nan 8.310 nan 0.000 0.449 339 A N 0.375 123.214 122.820 0.032 0.000 1.933 339 A HA -0.021 4.300 4.320 0.001 0.000 0.218 339 A C 1.972 179.602 177.584 0.076 0.000 1.175 339 A CA 1.631 53.697 52.037 0.049 0.000 0.628 339 A CB -1.022 18.019 19.000 0.067 0.000 0.814 339 A HN 0.661 nan 8.150 nan 0.000 0.444 340 F N 1.085 121.000 119.950 -0.059 0.000 2.075 340 F HA -0.175 4.354 4.527 0.002 0.000 0.297 340 F C 2.347 178.052 175.800 -0.159 0.000 1.113 340 F CA 2.230 60.196 58.000 -0.056 0.000 1.218 340 F CB -0.281 38.696 39.000 -0.039 0.000 0.984 340 F HN 0.122 nan 8.300 nan 0.000 0.472 341 V N -1.650 118.086 119.914 -0.296 0.000 2.667 341 V HA -0.101 4.019 4.120 0.001 0.000 0.252 341 V C 1.408 177.239 176.094 -0.439 0.000 1.065 341 V CA 1.957 63.726 62.300 -0.885 0.000 1.083 341 V CB -0.867 30.437 31.823 -0.866 0.000 0.692 341 V HN 0.375 nan 8.190 nan 0.000 0.468 342 N N 1.139 119.726 118.700 -0.188 0.000 2.236 342 N HA 0.377 5.117 4.740 0.001 0.000 0.196 342 N C 0.765 176.262 175.510 -0.021 0.000 1.114 342 N CA 0.730 53.741 53.050 -0.065 0.000 0.859 342 N CB 0.685 39.147 38.487 -0.041 0.000 0.982 342 N HN 0.651 nan 8.380 nan 0.000 0.493 343 A N 1.017 123.812 122.820 -0.042 0.000 2.386 343 A HA 0.159 4.480 4.320 0.001 0.000 0.248 343 A C 0.680 178.269 177.584 0.008 0.000 1.082 343 A CA -0.180 51.849 52.037 -0.014 0.000 0.789 343 A CB 0.723 19.706 19.000 -0.027 0.000 1.025 343 A HN 0.182 nan 8.150 nan 0.000 0.490 344 E N 0.000 120.209 120.200 0.015 0.000 2.725 344 E HA 0.000 4.350 4.350 0.001 0.000 0.291 344 E CA 0.000 56.413 56.400 0.022 0.000 0.976 344 E CB 0.000 29.713 29.700 0.021 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440