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 2ow8_1_i DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.060 123.279 121.223 -0.006 0.000 3.255 2 L HA 0.350 4.690 4.340 -0.000 0.000 0.293 2 L C 0.629 177.489 176.870 -0.017 0.000 1.302 2 L CA 0.679 55.514 54.840 -0.008 0.000 0.977 2 L CB 0.036 42.091 42.059 -0.006 0.000 1.390 2 L HN 0.847 nan 8.230 nan 0.000 0.588 3 T N -1.847 112.697 114.554 -0.017 0.000 3.069 3 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 3 T C 0.513 175.199 174.700 -0.023 0.000 1.053 3 T CA 0.163 62.247 62.100 -0.026 0.000 0.964 3 T CB 0.124 68.979 68.868 -0.022 0.000 1.005 3 T HN 0.229 nan 8.240 nan 0.000 0.532 4 D N 0.820 121.212 120.400 -0.012 0.000 2.945 4 D HA 0.270 4.910 4.640 -0.000 0.000 0.369 4 D C -2.046 174.256 176.300 0.003 0.000 1.294 4 D CA -1.490 52.508 54.000 -0.004 0.000 0.778 4 D CB 1.252 42.054 40.800 0.003 0.000 1.188 4 D HN 0.139 nan 8.370 nan 0.000 0.479 5 P HA -0.145 nan 4.420 nan 0.000 0.216 5 P C 1.798 179.109 177.300 0.018 0.000 1.153 5 P CA 0.969 64.074 63.100 0.008 0.000 0.858 5 P CB 0.326 32.031 31.700 0.008 0.000 0.789 6 I N -0.142 120.442 120.570 0.024 0.000 2.093 6 I HA -0.390 3.780 4.170 -0.000 0.000 0.239 6 I C 2.380 178.518 176.117 0.035 0.000 1.026 6 I CA 2.121 63.442 61.300 0.035 0.000 1.295 6 I CB -1.645 36.378 38.000 0.038 0.000 1.007 6 I HN -0.072 nan 8.210 nan 0.000 0.401 7 A N 1.207 124.046 122.820 0.031 0.000 1.927 7 A HA -0.371 3.949 4.320 -0.000 0.000 0.220 7 A C 1.933 179.536 177.584 0.031 0.000 1.185 7 A CA 2.743 54.800 52.037 0.034 0.000 0.639 7 A CB -1.151 17.866 19.000 0.028 0.000 0.820 7 A HN 0.726 nan 8.150 nan 0.000 0.451 8 D N 0.608 121.021 120.400 0.022 0.000 2.156 8 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 8 D C 1.914 178.227 176.300 0.021 0.000 0.998 8 D CA 2.941 56.951 54.000 0.017 0.000 0.842 8 D CB -0.490 40.317 40.800 0.011 0.000 0.974 8 D HN 0.463 nan 8.370 nan 0.000 0.447 9 M N -0.199 119.416 119.600 0.026 0.000 2.394 9 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 9 M C 2.305 178.629 176.300 0.040 0.000 1.073 9 M CA 0.980 56.300 55.300 0.032 0.000 1.111 9 M CB -1.180 31.443 32.600 0.038 0.000 1.401 9 M HN 0.177 nan 8.290 nan 0.000 0.448 10 L N 0.918 122.168 121.223 0.045 0.000 2.064 10 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 10 L C 2.282 179.180 176.870 0.048 0.000 1.077 10 L CA 2.264 57.139 54.840 0.058 0.000 0.766 10 L CB -1.120 40.982 42.059 0.072 0.000 0.890 10 L HN 0.469 nan 8.230 nan 0.000 0.435 11 T N -2.081 112.493 114.554 0.032 0.000 2.925 11 T HA -0.100 4.250 4.350 -0.000 0.000 0.245 11 T C 1.849 176.551 174.700 0.004 0.000 1.025 11 T CA 0.557 62.664 62.100 0.012 0.000 1.149 11 T CB -0.176 68.697 68.868 0.008 0.000 0.866 11 T HN 0.231 nan 8.240 nan 0.000 0.437 12 R N 0.710 121.216 120.500 0.010 0.000 2.133 12 R HA -0.153 4.187 4.340 -0.000 0.000 0.247 12 R C 1.646 177.959 176.300 0.021 0.000 1.151 12 R CA 1.691 57.797 56.100 0.010 0.000 0.971 12 R CB -0.346 29.962 30.300 0.014 0.000 0.866 12 R HN 0.294 nan 8.270 nan 0.000 0.447 13 I N 0.420 121.012 120.570 0.035 0.000 2.927 13 I HA -0.038 4.132 4.170 -0.000 0.000 0.268 13 I C 2.152 178.298 176.117 0.048 0.000 1.153 13 I CA 0.745 62.083 61.300 0.063 0.000 1.459 13 I CB -0.378 37.666 38.000 0.074 0.000 1.149 13 I HN 0.154 nan 8.210 nan 0.000 0.443 14 R N 0.897 121.407 120.500 0.017 0.000 2.303 14 R HA -0.160 4.180 4.340 -0.000 0.000 0.225 14 R C 1.631 177.896 176.300 -0.059 0.000 1.114 14 R CA 1.764 57.851 56.100 -0.023 0.000 1.007 14 R CB -0.767 29.507 30.300 -0.044 0.000 0.861 14 R HN 0.414 nan 8.270 nan 0.000 0.471 15 N N 1.275 119.950 118.700 -0.043 0.000 2.413 15 N HA 0.003 4.743 4.740 -0.000 0.000 0.193 15 N C 1.640 177.097 175.510 -0.088 0.000 1.043 15 N CA 1.297 54.299 53.050 -0.079 0.000 0.910 15 N CB -0.307 38.145 38.487 -0.057 0.000 1.111 15 N HN 0.186 nan 8.380 nan 0.000 0.452 16 A N -0.862 121.954 122.820 -0.006 0.000 2.285 16 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 16 A C 2.000 179.688 177.584 0.173 0.000 1.188 16 A CA 1.842 53.916 52.037 0.061 0.000 0.707 16 A CB -1.087 17.989 19.000 0.128 0.000 0.771 16 A HN 0.533 nan 8.150 nan 0.000 0.488 17 T N -1.986 112.616 114.554 0.081 0.000 3.087 17 T HA 0.109 4.459 4.350 -0.000 0.000 0.237 17 T C 1.288 175.799 174.700 -0.315 0.000 0.990 17 T CA 0.237 62.456 62.100 0.199 0.000 1.160 17 T CB -0.003 68.991 68.868 0.211 0.000 0.923 17 T HN 0.317 nan 8.240 nan 0.000 0.442 18 R N 0.919 121.245 120.500 -0.290 0.000 4.263 18 R HA 0.470 4.810 4.340 -0.000 0.000 0.248 18 R C 0.299 176.310 176.300 -0.482 0.000 1.796 18 R CA 0.062 55.929 56.100 -0.389 0.000 1.518 18 R CB -0.124 30.037 30.300 -0.231 0.000 1.342 18 R HN 0.270 nan 8.270 nan 0.000 0.706 19 V N -1.830 117.618 119.914 -0.777 0.000 4.945 19 V HA 0.087 4.207 4.120 -0.000 0.000 0.130 19 V C -1.639 174.036 176.094 -0.698 0.000 1.286 19 V CA -0.234 61.714 62.300 -0.588 0.000 0.949 19 V CB 0.210 31.870 31.823 -0.272 0.000 1.082 19 V HN 0.326 nan 8.190 nan 0.000 0.653 20 Y N 1.151 121.200 120.300 -0.419 0.000 2.868 20 Y HA 0.130 4.680 4.550 -0.000 0.000 0.030 20 Y C -0.466 175.352 175.900 -0.137 0.000 2.236 20 Y CA 0.051 57.775 58.100 -0.628 0.000 1.171 20 Y CB -1.117 36.950 38.460 -0.656 0.000 1.871 20 Y HN 0.303 nan 8.280 nan 0.000 0.284 21 K N 2.833 123.388 120.400 0.259 0.000 2.427 21 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 21 K C 0.545 177.269 176.600 0.208 0.000 0.931 21 K CA -0.435 55.956 56.287 0.172 0.000 0.793 21 K CB 2.525 35.085 32.500 0.100 0.000 1.211 21 K HN 0.777 nan 8.250 nan 0.000 0.426 22 E N 1.443 121.672 120.200 0.048 0.000 2.023 22 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 22 E C 0.924 177.349 176.600 -0.292 0.000 0.964 22 E CA 0.807 57.141 56.400 -0.109 0.000 0.845 22 E CB -0.079 29.479 29.700 -0.236 0.000 0.813 22 E HN 0.560 nan 8.360 nan 0.000 0.476 23 S N 0.105 115.537 115.700 -0.446 0.000 2.520 23 S HA -0.117 4.353 4.470 -0.000 0.000 0.249 23 S C 0.295 174.895 174.600 -0.001 0.000 0.983 23 S CA 0.938 58.929 58.200 -0.350 0.000 0.958 23 S CB -0.884 62.192 63.200 -0.207 0.000 0.750 23 S HN 0.420 nan 8.310 nan 0.000 0.527 24 T N 3.827 118.395 114.554 0.023 0.000 2.455 24 T HA -0.156 4.194 4.350 -0.000 0.000 0.513 24 T C -0.248 174.496 174.700 0.072 0.000 0.865 24 T CA 0.459 62.602 62.100 0.073 0.000 3.890 24 T CB -1.207 67.735 68.868 0.123 0.000 0.645 24 T HN 0.480 nan 8.240 nan 0.000 0.209 25 D N 0.910 121.324 120.400 0.024 0.000 2.560 25 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 25 D C 0.426 176.709 176.300 -0.027 0.000 1.222 25 D CA 0.590 54.578 54.000 -0.020 0.000 0.880 25 D CB 0.449 41.200 40.800 -0.082 0.000 1.234 25 D HN 0.440 nan 8.370 nan 0.000 0.515 26 V N 1.737 121.596 119.914 -0.091 0.000 2.874 26 V HA 0.094 4.214 4.120 -0.000 0.000 0.251 26 V C -2.426 173.619 176.094 -0.082 0.000 1.750 26 V CA -1.043 61.217 62.300 -0.067 0.000 0.858 26 V CB 1.975 33.814 31.823 0.026 0.000 1.228 26 V HN 0.312 nan 8.190 nan 0.000 0.487 27 P HA 0.398 nan 4.420 nan 0.000 0.211 27 P C -0.462 176.953 177.300 0.192 0.000 1.158 27 P CA 1.547 64.709 63.100 0.103 0.000 0.704 27 P CB 0.307 32.053 31.700 0.076 0.000 0.618 28 A N -1.725 121.181 122.820 0.144 0.000 2.488 28 A HA 0.639 4.959 4.320 -0.000 0.000 0.295 28 A C -0.987 176.642 177.584 0.074 0.000 1.045 28 A CA -0.183 51.918 52.037 0.106 0.000 0.703 28 A CB 1.192 20.259 19.000 0.112 0.000 1.271 28 A HN 0.187 nan 8.150 nan 0.000 0.400 29 S N 0.763 116.500 115.700 0.061 0.000 2.542 29 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 29 S C 0.341 174.983 174.600 0.070 0.000 1.148 29 S CA -0.585 57.655 58.200 0.067 0.000 0.886 29 S CB 1.151 64.394 63.200 0.070 0.000 1.109 29 S HN 0.628 nan 8.310 nan 0.000 0.458 30 R N 1.891 122.447 120.500 0.093 0.000 2.066 30 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 30 R C 1.500 177.855 176.300 0.092 0.000 1.131 30 R CA 1.546 57.693 56.100 0.079 0.000 0.955 30 R CB -1.231 29.124 30.300 0.091 0.000 0.851 30 R HN 0.728 nan 8.270 nan 0.000 0.432 31 F N 1.742 121.679 119.950 -0.022 0.000 2.333 31 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 31 F C 2.087 177.868 175.800 -0.032 0.000 1.083 31 F CA 1.220 59.207 58.000 -0.023 0.000 1.395 31 F CB -0.056 38.937 39.000 -0.011 0.000 1.056 31 F HN 0.009 nan 8.300 nan 0.000 0.529 32 K N 0.052 120.529 120.400 0.129 0.000 1.965 32 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 32 K C 2.047 178.613 176.600 -0.056 0.000 1.048 32 K CA 1.949 58.261 56.287 0.042 0.000 0.960 32 K CB -0.547 31.971 32.500 0.030 0.000 0.732 32 K HN 0.178 nan 8.250 nan 0.000 0.444 33 E N 0.558 120.688 120.200 -0.116 0.000 2.097 33 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 33 E C 1.969 178.406 176.600 -0.272 0.000 1.000 33 E CA 1.346 57.583 56.400 -0.273 0.000 0.804 33 E CB 0.160 29.701 29.700 -0.266 0.000 0.740 33 E HN 0.215 nan 8.360 nan 0.000 0.454 34 E N 0.427 120.511 120.200 -0.194 0.000 2.070 34 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 34 E C 2.124 178.632 176.600 -0.154 0.000 1.004 34 E CA 0.966 57.251 56.400 -0.193 0.000 0.805 34 E CB -0.309 29.232 29.700 -0.265 0.000 0.744 34 E HN 0.414 nan 8.360 nan 0.000 0.451 35 I N 0.965 121.463 120.570 -0.120 0.000 2.315 35 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 35 I C 2.664 178.756 176.117 -0.042 0.000 1.117 35 I CA 0.656 61.924 61.300 -0.053 0.000 1.404 35 I CB -1.386 36.618 38.000 0.005 0.000 1.071 35 I HN 0.065 nan 8.210 nan 0.000 0.419 36 L N 0.408 121.572 121.223 -0.099 0.000 2.064 36 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 36 L C 2.886 179.755 176.870 -0.002 0.000 1.077 36 L CA 1.760 56.543 54.840 -0.094 0.000 0.766 36 L CB -0.509 41.327 42.059 -0.371 0.000 0.890 36 L HN 0.249 nan 8.230 nan 0.000 0.435 37 R N -0.052 120.425 120.500 -0.038 0.000 2.119 37 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 37 R C 2.242 178.556 176.300 0.024 0.000 1.088 37 R CA 0.686 56.809 56.100 0.038 0.000 0.984 37 R CB -0.029 30.282 30.300 0.019 0.000 0.884 37 R HN 0.289 nan 8.270 nan 0.000 0.447 38 I N 1.627 122.200 120.570 0.005 0.000 2.039 38 I HA -0.368 3.802 4.170 -0.000 0.000 0.233 38 I C 2.191 178.349 176.117 0.069 0.000 1.040 38 I CA 1.632 62.947 61.300 0.025 0.000 1.308 38 I CB -0.621 37.388 38.000 0.015 0.000 1.035 38 I HN 0.237 nan 8.210 nan 0.000 0.392 39 L N -0.220 121.060 121.223 0.096 0.000 2.447 39 L HA -0.097 4.243 4.340 -0.000 0.000 0.225 39 L C 2.456 179.403 176.870 0.129 0.000 1.148 39 L CA 1.299 56.243 54.840 0.172 0.000 0.808 39 L CB -1.017 41.139 42.059 0.163 0.000 0.928 39 L HN 0.201 nan 8.230 nan 0.000 0.448 40 A N 1.389 124.249 122.820 0.067 0.000 1.843 40 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 40 A C 2.422 179.988 177.584 -0.031 0.000 1.202 40 A CA 1.088 53.140 52.037 0.026 0.000 0.607 40 A CB -0.474 18.560 19.000 0.056 0.000 0.847 40 A HN 0.436 nan 8.150 nan 0.000 0.445 41 R N 0.114 120.605 120.500 -0.014 0.000 2.261 41 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 41 R C 1.259 177.505 176.300 -0.091 0.000 1.141 41 R CA 1.276 57.352 56.100 -0.039 0.000 1.001 41 R CB -0.218 30.075 30.300 -0.011 0.000 0.866 41 R HN 0.490 nan 8.270 nan 0.000 0.468 42 E N -0.519 119.620 120.200 -0.102 0.000 2.371 42 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 42 E C 1.241 177.289 176.600 -0.921 0.000 1.012 42 E CA 0.772 57.009 56.400 -0.273 0.000 0.860 42 E CB 0.089 29.910 29.700 0.200 0.000 0.811 42 E HN 0.457 nan 8.360 nan 0.000 0.502 43 G N 1.029 109.501 108.800 -0.547 0.000 2.198 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 43 G C 0.288 174.839 174.900 -0.582 0.000 1.042 43 G CA 0.551 45.340 45.100 -0.519 0.000 0.791 43 G HN 0.260 nan 8.290 nan 0.000 0.502 44 F N -1.298 118.646 119.950 -0.011 0.000 2.778 44 F HA 0.475 5.002 4.527 -0.000 0.000 0.314 44 F C 1.893 177.659 175.800 -0.056 0.000 1.073 44 F CA -0.340 57.647 58.000 -0.022 0.000 1.218 44 F CB -0.170 38.837 39.000 0.012 0.000 1.037 44 F HN 0.350 nan 8.300 nan 0.000 0.594 45 I N -0.077 120.555 120.570 0.103 0.000 3.852 45 I HA 0.098 4.268 4.170 -0.000 0.000 0.170 45 I C 1.074 177.182 176.117 -0.014 0.000 1.534 45 I CA 0.240 61.572 61.300 0.053 0.000 0.791 45 I CB 0.945 38.993 38.000 0.080 0.000 1.878 45 I HN 0.033 nan 8.210 nan 0.000 0.942 46 K N -1.160 119.248 120.400 0.013 0.000 3.026 46 K HA 0.217 4.537 4.320 -0.000 0.000 0.287 46 K C -0.151 176.420 176.600 -0.048 0.000 2.775 46 K CA 0.211 56.498 56.287 0.000 0.000 1.542 46 K CB 0.395 32.932 32.500 0.062 0.000 3.003 46 K HN 0.682 nan 8.250 nan 0.000 0.353 47 G N -0.089 108.653 108.800 -0.098 0.000 3.222 47 G HA2 0.694 4.654 3.960 -0.000 0.000 0.263 47 G HA3 0.694 4.654 3.960 -0.000 0.000 0.263 47 G C -1.683 173.064 174.900 -0.257 0.000 1.312 47 G CA -0.151 44.697 45.100 -0.420 0.000 0.934 47 G HN 0.386 nan 8.290 nan 0.000 0.577 48 Y N -2.149 117.870 120.300 -0.468 0.000 2.879 48 Y HA 0.522 5.072 4.550 -0.000 0.000 0.385 48 Y C -1.740 174.057 175.900 -0.171 0.000 1.153 48 Y CA -1.217 56.746 58.100 -0.227 0.000 1.245 48 Y CB 0.435 38.834 38.460 -0.101 0.000 1.472 48 Y HN 0.862 nan 8.280 nan 0.000 0.490 49 E N 1.482 121.848 120.200 0.277 0.000 2.593 49 E HA 0.282 4.632 4.350 -0.000 0.000 0.362 49 E C -0.937 175.780 176.600 0.195 0.000 0.962 49 E CA -1.044 55.473 56.400 0.194 0.000 0.760 49 E CB 0.967 30.715 29.700 0.080 0.000 1.521 49 E HN 0.792 nan 8.360 nan 0.000 0.384 50 R N 0.787 121.402 120.500 0.191 0.000 2.479 50 R HA -0.006 4.334 4.340 -0.000 0.000 0.212 50 R C 0.236 176.600 176.300 0.106 0.000 1.367 50 R CA 0.215 56.386 56.100 0.118 0.000 1.290 50 R CB -1.408 28.936 30.300 0.072 0.000 0.876 50 R HN 0.259 nan 8.270 nan 0.000 0.486 51 V N 0.305 120.291 119.914 0.120 0.000 4.056 51 V HA -0.092 4.028 4.120 -0.000 0.000 0.293 51 V C 0.256 176.399 176.094 0.081 0.000 1.051 51 V CA 0.614 62.970 62.300 0.094 0.000 1.099 51 V CB 0.238 32.124 31.823 0.105 0.000 1.176 51 V HN 0.439 nan 8.190 nan 0.000 0.469 52 D N -1.009 119.395 120.400 0.006 0.000 2.849 52 D HA 0.357 4.997 4.640 -0.000 0.000 0.314 52 D C -0.582 175.528 176.300 -0.316 0.000 1.210 52 D CA -0.216 53.705 54.000 -0.132 0.000 0.756 52 D CB 0.723 41.462 40.800 -0.102 0.000 1.222 52 D HN 0.249 nan 8.370 nan 0.000 0.521 53 V N 0.869 120.582 119.914 -0.334 0.000 2.901 53 V HA -0.024 4.096 4.120 -0.000 0.000 0.307 53 V C 0.989 176.768 176.094 -0.525 0.000 1.084 53 V CA 0.492 62.638 62.300 -0.257 0.000 1.184 53 V CB 0.444 32.406 31.823 0.231 0.000 0.941 53 V HN 0.538 nan 8.190 nan 0.000 0.493 54 D N 1.903 122.192 120.400 -0.186 0.000 2.921 54 D HA -0.231 4.409 4.640 -0.000 0.000 0.202 54 D C 1.180 177.378 176.300 -0.170 0.000 1.082 54 D CA 2.521 56.446 54.000 -0.126 0.000 1.014 54 D CB -1.186 39.596 40.800 -0.030 0.000 1.120 54 D HN 1.373 nan 8.370 nan 0.000 0.416 55 G N -1.504 107.138 108.800 -0.263 0.000 2.316 55 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.203 55 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.203 55 G C -0.123 174.634 174.900 -0.237 0.000 0.999 55 G CA -0.023 44.964 45.100 -0.188 0.000 0.649 55 G HN 0.310 nan 8.290 nan 0.000 0.489 56 K N 2.772 122.920 120.400 -0.420 0.000 2.258 56 K HA 0.525 4.845 4.320 -0.000 0.000 0.284 56 K C -2.342 173.945 176.600 -0.522 0.000 1.051 56 K CA -2.277 53.797 56.287 -0.355 0.000 0.923 56 K CB 1.100 33.518 32.500 -0.136 0.000 1.046 56 K HN 0.147 nan 8.250 nan 0.000 0.474 57 P HA -0.149 nan 4.420 nan 0.000 0.256 57 P C -0.996 176.510 177.300 0.343 0.000 1.173 57 P CA 0.744 63.860 63.100 0.027 0.000 0.768 57 P CB 0.007 31.751 31.700 0.073 0.000 0.758 58 Y N 3.021 123.347 120.300 0.044 0.000 2.749 58 Y HA 0.139 4.689 4.550 0.000 0.000 0.343 58 Y C 1.105 177.048 175.900 0.072 0.000 1.015 58 Y CA -1.286 56.848 58.100 0.056 0.000 1.270 58 Y CB 1.207 39.701 38.460 0.056 0.000 1.097 58 Y HN 0.071 nan 8.280 nan 0.000 0.571 59 L N 1.840 123.194 121.223 0.217 0.000 2.721 59 L HA -0.024 4.316 4.340 -0.000 0.000 0.241 59 L C 0.822 177.804 176.870 0.186 0.000 1.168 59 L CA 0.523 55.462 54.840 0.165 0.000 0.866 59 L CB -1.282 40.838 42.059 0.101 0.000 0.996 59 L HN 0.458 nan 8.230 nan 0.000 0.451 60 R N -0.276 120.344 120.500 0.200 0.000 4.028 60 R HA -0.105 4.235 4.340 -0.000 0.000 0.088 60 R C -0.212 176.258 176.300 0.284 0.000 0.518 60 R CA 0.599 56.834 56.100 0.225 0.000 0.732 60 R CB -0.802 29.655 30.300 0.261 0.000 1.316 60 R HN 0.226 nan 8.270 nan 0.000 0.186 61 V N 1.389 121.474 119.914 0.284 0.000 2.881 61 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 61 V C -0.248 176.187 176.094 0.568 0.000 1.070 61 V CA -1.016 61.476 62.300 0.320 0.000 0.976 61 V CB 1.868 33.807 31.823 0.194 0.000 1.038 61 V HN 0.536 nan 8.190 nan 0.000 0.446 62 Y N 1.665 122.006 120.300 0.068 0.000 2.509 62 Y HA 0.790 5.340 4.550 -0.000 0.000 0.341 62 Y C -0.723 175.179 175.900 0.004 0.000 1.038 62 Y CA -1.355 56.770 58.100 0.041 0.000 1.089 62 Y CB 2.247 40.718 38.460 0.019 0.000 1.241 62 Y HN 0.431 nan 8.280 nan 0.000 0.468 63 L N 2.517 123.809 121.223 0.114 0.000 2.381 63 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 63 L C -0.384 176.083 176.870 -0.672 0.000 0.997 63 L CA -1.119 53.644 54.840 -0.128 0.000 0.818 63 L CB 1.958 44.020 42.059 0.006 0.000 1.310 63 L HN 0.526 nan 8.230 nan 0.000 0.416 64 K N 1.898 121.897 120.400 -0.669 0.000 2.118 64 K HA 0.756 5.076 4.320 -0.000 0.000 0.254 64 K C -1.711 174.389 176.600 -0.833 0.000 0.961 64 K CA -0.407 55.433 56.287 -0.744 0.000 0.876 64 K CB 1.474 33.829 32.500 -0.242 0.000 1.077 64 K HN 0.498 nan 8.250 nan 0.000 0.440 65 Y N -1.442 118.915 120.300 0.096 0.000 2.713 65 Y HA 0.298 4.848 4.550 -0.000 0.000 0.335 65 Y C -0.016 175.909 175.900 0.043 0.000 1.222 65 Y CA -1.572 56.613 58.100 0.141 0.000 1.061 65 Y CB 0.292 38.980 38.460 0.380 0.000 1.314 65 Y HN 0.634 nan 8.280 nan 0.000 0.453 66 G N 2.813 111.764 108.800 0.252 0.000 2.195 66 G HA2 0.336 4.296 3.960 -0.000 0.000 0.264 66 G HA3 0.336 4.296 3.960 -0.000 0.000 0.264 66 G C -2.489 172.440 174.900 0.047 0.000 1.148 66 G CA -0.835 44.335 45.100 0.117 0.000 1.023 66 G HN 0.413 nan 8.290 nan 0.000 0.429 67 P HA 0.077 nan 4.420 nan 0.000 0.270 67 P C 0.579 177.854 177.300 -0.042 0.000 1.242 67 P CA -0.441 62.628 63.100 -0.053 0.000 0.768 67 P CB 0.669 32.350 31.700 -0.030 0.000 0.820 68 R N 3.556 124.013 120.500 -0.071 0.000 2.416 68 R HA -0.203 4.137 4.340 -0.000 0.000 0.278 68 R C 1.384 177.676 176.300 -0.013 0.000 0.954 68 R CA 1.099 57.180 56.100 -0.032 0.000 1.077 68 R CB 0.450 30.725 30.300 -0.042 0.000 0.832 68 R HN 0.618 nan 8.270 nan 0.000 0.432 69 R N 2.283 122.782 120.500 -0.001 0.000 1.805 69 R HA 0.344 4.684 4.340 -0.000 0.000 0.126 69 R C 0.141 176.441 176.300 0.000 0.000 2.041 69 R CA -0.539 55.562 56.100 0.001 0.000 1.762 69 R CB 0.455 30.760 30.300 0.007 0.000 1.390 69 R HN 0.723 nan 8.270 nan 0.000 0.488 70 Q N -1.786 118.016 119.800 0.003 0.000 2.819 70 Q HA 0.374 4.714 4.340 -0.000 0.000 0.335 70 Q C -0.753 175.249 176.000 0.003 0.000 0.779 70 Q CA -0.450 55.354 55.803 0.002 0.000 0.848 70 Q CB 1.673 30.411 28.738 0.001 0.000 1.332 70 Q HN 0.775 nan 8.270 nan 0.000 0.505 71 G N 1.150 109.951 108.800 0.002 0.000 2.536 71 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.280 71 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.280 71 G C -2.249 172.652 174.900 0.001 0.000 1.152 71 G CA -0.020 45.081 45.100 0.002 0.000 0.970 71 G HN 0.529 nan 8.290 nan 0.000 0.549 72 P HA 0.453 nan 4.420 nan 0.000 0.291 72 P C -0.573 176.727 177.300 0.000 0.000 1.378 72 P CA 0.757 63.858 63.100 0.000 0.000 0.853 72 P CB 1.171 32.871 31.700 0.000 0.000 1.002 73 D N 4.736 125.136 120.400 -0.001 0.000 3.400 73 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 73 D C -1.765 174.539 176.300 0.006 0.000 1.152 73 D CA -0.074 53.926 54.000 0.000 0.000 1.008 73 D CB -0.463 40.334 40.800 -0.005 0.000 0.866 73 D HN 0.305 nan 8.370 nan 0.000 0.402 74 P HA 0.016 nan 4.420 nan 0.000 0.235 74 P C -0.337 176.978 177.300 0.025 0.000 1.720 74 P CA -0.120 62.987 63.100 0.012 0.000 1.003 74 P CB -0.034 31.670 31.700 0.007 0.000 1.968 75 R N 1.909 122.425 120.500 0.026 0.000 3.570 75 R HA 0.320 4.660 4.340 -0.000 0.000 0.233 75 R C -2.182 174.140 176.300 0.037 0.000 1.492 75 R CA -1.983 54.146 56.100 0.048 0.000 1.504 75 R CB -0.708 29.603 30.300 0.018 0.000 1.314 75 R HN 0.310 nan 8.270 nan 0.000 0.687 76 P HA -0.117 nan 4.420 nan 0.000 0.264 76 P C 0.239 177.547 177.300 0.013 0.000 1.179 76 P CA 0.118 63.233 63.100 0.025 0.000 0.763 76 P CB 0.542 32.257 31.700 0.026 0.000 0.806 77 E N 2.317 122.502 120.200 -0.026 0.000 3.131 77 E HA -0.190 4.160 4.350 -0.000 0.000 0.258 77 E C -0.055 176.478 176.600 -0.112 0.000 0.901 77 E CA 0.531 56.857 56.400 -0.123 0.000 0.964 77 E CB 0.111 29.748 29.700 -0.105 0.000 0.903 77 E HN 0.201 nan 8.360 nan 0.000 0.537 78 Q N 3.940 123.630 119.800 -0.184 0.000 2.300 78 Q HA 0.049 4.389 4.340 -0.000 0.000 0.262 78 Q C 1.318 177.261 176.000 -0.095 0.000 1.109 78 Q CA 0.396 56.159 55.803 -0.067 0.000 0.905 78 Q CB 0.269 28.955 28.738 -0.086 0.000 1.280 78 Q HN 0.437 nan 8.270 nan 0.000 0.426 79 V N 2.206 122.168 119.914 0.081 0.000 2.329 79 V HA -0.291 3.829 4.120 -0.000 0.000 0.265 79 V C 0.726 176.861 176.094 0.067 0.000 1.119 79 V CA 1.819 64.248 62.300 0.216 0.000 1.110 79 V CB -0.930 31.168 31.823 0.457 0.000 0.735 79 V HN 0.651 nan 8.190 nan 0.000 0.455 80 I N -0.053 120.464 120.570 -0.087 0.000 2.502 80 I HA 0.438 4.608 4.170 -0.000 0.000 0.276 80 I C 0.846 176.806 176.117 -0.262 0.000 1.057 80 I CA -0.751 60.430 61.300 -0.199 0.000 1.163 80 I CB 0.688 38.536 38.000 -0.254 0.000 1.288 80 I HN 0.119 nan 8.210 nan 0.000 0.479 81 H N 3.337 122.133 119.070 -0.457 0.000 2.520 81 H HA -0.073 4.483 4.556 -0.000 0.000 0.295 81 H C 0.504 175.349 175.328 -0.804 0.000 1.096 81 H CA 1.712 57.397 56.048 -0.605 0.000 1.249 81 H CB -0.325 29.006 29.762 -0.719 0.000 1.365 81 H HN 0.679 nan 8.280 nan 0.000 0.556 82 H N -2.722 115.784 119.070 -0.939 0.000 2.896 82 H HA 0.261 4.817 4.556 -0.000 0.000 0.237 82 H C -1.755 173.362 175.328 -0.351 0.000 1.374 82 H CA -0.531 55.147 56.048 -0.617 0.000 1.224 82 H CB 0.082 29.593 29.762 -0.419 0.000 1.789 82 H HN -0.003 nan 8.280 nan 0.000 0.411 83 I N 2.227 122.919 120.570 0.205 0.000 2.741 83 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 83 I C -0.879 175.229 176.117 -0.015 0.000 1.482 83 I CA -0.529 60.894 61.300 0.206 0.000 1.050 83 I CB 2.159 40.235 38.000 0.127 0.000 1.388 83 I HN 0.420 nan 8.210 nan 0.000 0.428 84 R N 3.955 124.422 120.500 -0.055 0.000 2.939 84 R HA 0.704 5.044 4.340 -0.000 0.000 0.254 84 R C -0.655 175.634 176.300 -0.018 0.000 1.123 84 R CA -1.204 54.856 56.100 -0.067 0.000 1.020 84 R CB 1.634 31.861 30.300 -0.123 0.000 1.206 84 R HN 0.379 nan 8.270 nan 0.000 0.491 85 R N 0.151 120.647 120.500 -0.007 0.000 2.608 85 R HA 0.419 4.759 4.340 -0.000 0.000 0.255 85 R C 0.432 176.725 176.300 -0.011 0.000 1.086 85 R CA -0.420 55.681 56.100 0.002 0.000 1.125 85 R CB 0.594 30.902 30.300 0.012 0.000 1.193 85 R HN 0.487 nan 8.270 nan 0.000 0.553 86 I N -1.180 119.388 120.570 -0.004 0.000 3.357 86 I HA 0.025 4.195 4.170 -0.000 0.000 0.267 86 I C 0.588 176.703 176.117 -0.004 0.000 1.061 86 I CA 0.341 61.635 61.300 -0.010 0.000 1.727 86 I CB -0.435 37.557 38.000 -0.013 0.000 1.756 86 I HN 0.375 nan 8.210 nan 0.000 0.402 87 S N 2.790 118.497 115.700 0.011 0.000 2.700 87 S HA 0.300 4.770 4.470 -0.000 0.000 0.321 87 S C -0.075 174.534 174.600 0.015 0.000 1.161 87 S CA -0.125 58.084 58.200 0.016 0.000 1.078 87 S CB -0.807 62.428 63.200 0.057 0.000 1.302 87 S HN 0.022 nan 8.310 nan 0.000 0.540 88 K N 3.927 124.326 120.400 -0.002 0.000 2.168 88 K HA 0.474 4.794 4.320 -0.000 0.000 0.239 88 K C -2.146 174.448 176.600 -0.010 0.000 0.999 88 K CA -2.250 54.035 56.287 -0.003 0.000 0.900 88 K CB 0.481 32.978 32.500 -0.005 0.000 1.111 88 K HN 0.139 nan 8.250 nan 0.000 0.452 89 P HA 0.068 nan 4.420 nan 0.000 0.261 89 P C -0.260 177.030 177.300 -0.017 0.000 1.650 89 P CA 0.434 63.528 63.100 -0.011 0.000 0.846 89 P CB -0.156 31.539 31.700 -0.009 0.000 1.758 90 G N -0.283 108.503 108.800 -0.024 0.000 4.406 90 G HA2 0.039 3.999 3.960 -0.000 0.000 0.212 90 G HA3 0.039 3.999 3.960 -0.000 0.000 0.212 90 G C 0.070 174.948 174.900 -0.036 0.000 0.941 90 G CA -0.262 44.822 45.100 -0.027 0.000 0.821 90 G HN 0.190 nan 8.290 nan 0.000 0.429 91 R N 0.979 121.452 120.500 -0.045 0.000 2.595 91 R HA 0.091 4.431 4.340 -0.000 0.000 0.192 91 R C -0.664 175.593 176.300 -0.072 0.000 1.319 91 R CA -0.438 55.627 56.100 -0.057 0.000 0.796 91 R CB -0.190 30.086 30.300 -0.040 0.000 1.438 91 R HN 0.161 nan 8.270 nan 0.000 0.379 92 R N 0.559 120.983 120.500 -0.127 0.000 2.694 92 R HA 0.281 4.620 4.340 -0.000 0.000 0.268 92 R C 0.116 176.301 176.300 -0.192 0.000 1.061 92 R CA -0.164 55.818 56.100 -0.197 0.000 1.133 92 R CB 0.939 30.971 30.300 -0.447 0.000 1.020 92 R HN 0.150 nan 8.270 nan 0.000 0.475 93 V N 4.293 124.161 119.914 -0.076 0.000 2.464 93 V HA 0.169 4.289 4.120 -0.000 0.000 0.255 93 V C -0.687 175.542 176.094 0.225 0.000 0.946 93 V CA -0.494 61.821 62.300 0.024 0.000 0.988 93 V CB -0.098 31.750 31.823 0.041 0.000 1.210 93 V HN 0.626 nan 8.190 nan 0.000 0.523 94 Y N 2.069 122.368 120.300 -0.002 0.000 2.620 94 Y HA 0.466 5.016 4.550 0.000 0.000 0.352 94 Y C 0.564 176.464 175.900 0.000 0.000 1.140 94 Y CA -0.615 57.485 58.100 0.001 0.000 1.529 94 Y CB 1.031 39.491 38.460 0.001 0.000 1.321 94 Y HN 0.451 nan 8.280 nan 0.000 0.501 95 V N 1.640 121.644 119.914 0.150 0.000 3.119 95 V HA 1.042 5.162 4.120 -0.000 0.000 0.311 95 V C -0.290 175.835 176.094 0.051 0.000 1.259 95 V CA -0.304 62.043 62.300 0.080 0.000 1.067 95 V CB 1.862 33.717 31.823 0.054 0.000 1.123 95 V HN 0.591 nan 8.190 nan 0.000 0.463 96 G N -0.788 108.033 108.800 0.034 0.000 3.243 96 G HA2 0.545 4.505 3.960 -0.000 0.000 0.248 96 G HA3 0.545 4.505 3.960 -0.000 0.000 0.248 96 G C 0.455 175.365 174.900 0.016 0.000 1.267 96 G CA 0.094 45.208 45.100 0.022 0.000 0.906 96 G HN 1.454 nan 8.290 nan 0.000 0.592 97 V N 1.305 121.226 119.914 0.012 0.000 2.288 97 V HA -0.193 3.927 4.120 -0.000 0.000 0.229 97 V C 3.070 179.168 176.094 0.008 0.000 0.983 97 V CA 3.613 65.919 62.300 0.009 0.000 1.006 97 V CB -0.510 31.317 31.823 0.007 0.000 0.660 97 V HN 0.860 nan 8.190 nan 0.000 0.490 98 K N 0.314 120.718 120.400 0.006 0.000 2.189 98 K HA -0.294 4.026 4.320 -0.000 0.000 0.207 98 K C 1.731 178.333 176.600 0.003 0.000 1.046 98 K CA 2.549 58.838 56.287 0.004 0.000 0.928 98 K CB -1.351 31.151 32.500 0.003 0.000 0.720 98 K HN 0.807 nan 8.250 nan 0.000 0.458 99 E N 0.648 120.852 120.200 0.006 0.000 2.331 99 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 99 E C 0.355 176.957 176.600 0.004 0.000 1.008 99 E CA 0.242 56.646 56.400 0.006 0.000 0.843 99 E CB -0.181 29.527 29.700 0.013 0.000 0.761 99 E HN 0.427 nan 8.360 nan 0.000 0.507 100 I N 3.017 123.590 120.570 0.004 0.000 2.496 100 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 100 I C -1.796 174.317 176.117 -0.005 0.000 1.080 100 I CA -1.898 59.402 61.300 0.001 0.000 1.404 100 I CB 0.246 38.249 38.000 0.004 0.000 1.403 100 I HN -0.124 nan 8.210 nan 0.000 0.539 101 P HA 0.299 nan 4.420 nan 0.000 0.297 101 P C -0.871 176.419 177.300 -0.017 0.000 1.307 101 P CA -0.848 62.242 63.100 -0.018 0.000 0.773 101 P CB 0.583 32.267 31.700 -0.027 0.000 1.265 102 R N -0.575 119.914 120.500 -0.019 0.000 2.570 102 R HA 0.263 4.603 4.340 -0.000 0.000 0.277 102 R C -0.280 176.007 176.300 -0.022 0.000 1.039 102 R CA -0.119 55.971 56.100 -0.016 0.000 1.065 102 R CB -0.123 30.168 30.300 -0.016 0.000 0.964 102 R HN 0.200 nan 8.270 nan 0.000 0.428 103 V N 3.736 123.643 119.914 -0.012 0.000 2.294 103 V HA 0.259 4.379 4.120 -0.000 0.000 0.258 103 V C 0.314 176.408 176.094 0.001 0.000 1.080 103 V CA -0.546 61.747 62.300 -0.012 0.000 1.128 103 V CB 0.132 31.955 31.823 0.001 0.000 1.323 103 V HN 0.853 nan 8.190 nan 0.000 0.498 104 R N 1.414 121.909 120.500 -0.009 0.000 3.643 104 R HA -0.155 4.185 4.340 -0.000 0.000 0.466 104 R C 1.116 177.420 176.300 0.007 0.000 0.985 104 R CA 0.919 57.020 56.100 0.003 0.000 1.148 104 R CB -1.841 28.474 30.300 0.024 0.000 1.841 104 R HN 0.632 nan 8.270 nan 0.000 0.510 105 R N -2.955 117.546 120.500 0.001 0.000 3.870 105 R HA -0.179 4.161 4.340 -0.000 0.000 0.463 105 R C 0.768 177.074 176.300 0.010 0.000 0.790 105 R CA 2.716 58.818 56.100 0.004 0.000 1.576 105 R CB -1.681 28.621 30.300 0.004 0.000 2.233 105 R HN 0.996 nan 8.270 nan 0.000 0.463 106 G N -2.149 106.661 108.800 0.017 0.000 4.398 106 G HA2 0.230 4.190 3.960 -0.000 0.000 0.224 106 G HA3 0.230 4.190 3.960 -0.000 0.000 0.224 106 G C 0.084 175.005 174.900 0.035 0.000 0.991 106 G CA 0.049 45.163 45.100 0.023 0.000 1.262 106 G HN 0.103 nan 8.290 nan 0.000 0.704 107 L N -0.668 120.581 121.223 0.042 0.000 3.821 107 L HA 0.452 4.792 4.340 -0.000 0.000 0.188 107 L C 1.701 178.621 176.870 0.084 0.000 1.156 107 L CA 0.101 54.978 54.840 0.063 0.000 0.888 107 L CB -0.347 41.749 42.059 0.061 0.000 1.614 107 L HN 0.163 nan 8.230 nan 0.000 0.671 108 G N 3.015 111.865 108.800 0.083 0.000 2.515 108 G HA2 0.264 4.224 3.960 -0.000 0.000 0.290 108 G HA3 0.264 4.224 3.960 -0.000 0.000 0.290 108 G C 0.031 174.979 174.900 0.079 0.000 0.795 108 G CA -0.055 45.108 45.100 0.106 0.000 1.866 108 G HN 0.243 nan 8.290 nan 0.000 0.476 109 I N 0.235 120.861 120.570 0.093 0.000 2.945 109 I HA 0.689 4.859 4.170 -0.000 0.000 0.292 109 I C 0.479 176.627 176.117 0.051 0.000 1.093 109 I CA -1.180 60.160 61.300 0.068 0.000 1.336 109 I CB 1.157 39.207 38.000 0.082 0.000 1.435 109 I HN 0.353 nan 8.210 nan 0.000 0.593 110 A N 5.509 128.349 122.820 0.033 0.000 2.304 110 A HA 0.744 5.064 4.320 -0.000 0.000 0.323 110 A C -0.107 177.497 177.584 0.033 0.000 1.195 110 A CA -0.802 51.247 52.037 0.020 0.000 0.826 110 A CB 0.243 19.243 19.000 0.001 0.000 1.184 110 A HN 0.777 nan 8.150 nan 0.000 0.496 111 I N 2.332 122.924 120.570 0.037 0.000 2.301 111 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 111 I C -0.403 175.739 176.117 0.042 0.000 1.046 111 I CA -0.431 60.896 61.300 0.045 0.000 1.282 111 I CB 0.508 38.541 38.000 0.055 0.000 1.409 111 I HN 0.623 nan 8.210 nan 0.000 0.484 112 L N 3.358 124.605 121.223 0.041 0.000 2.346 112 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 112 L C -0.097 176.800 176.870 0.046 0.000 1.006 112 L CA -0.441 54.423 54.840 0.041 0.000 0.817 112 L CB 2.043 44.121 42.059 0.032 0.000 1.272 112 L HN 0.607 nan 8.230 nan 0.000 0.421 113 S N 2.534 118.268 115.700 0.057 0.000 2.485 113 S HA 0.334 4.804 4.470 -0.000 0.000 0.312 113 S C 0.292 174.917 174.600 0.042 0.000 1.102 113 S CA -0.275 57.966 58.200 0.068 0.000 1.066 113 S CB -0.453 62.809 63.200 0.105 0.000 1.102 113 S HN 0.866 nan 8.310 nan 0.000 0.519 114 T N 2.169 116.739 114.554 0.026 0.000 2.918 114 T HA 0.338 4.688 4.350 -0.000 0.000 0.283 114 T C 1.400 176.103 174.700 0.005 0.000 1.001 114 T CA -0.537 61.569 62.100 0.010 0.000 1.041 114 T CB 1.398 70.269 68.868 0.005 0.000 1.028 114 T HN 0.405 nan 8.240 nan 0.000 0.511 115 S N 0.419 116.114 115.700 -0.007 0.000 2.370 115 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 115 S C 1.137 175.731 174.600 -0.009 0.000 1.033 115 S CA 1.176 59.370 58.200 -0.010 0.000 1.011 115 S CB -0.507 62.681 63.200 -0.020 0.000 0.852 115 S HN 0.747 nan 8.310 nan 0.000 0.457 116 K N 0.744 121.137 120.400 -0.011 0.000 2.265 116 K HA 0.404 4.724 4.320 -0.000 0.000 0.242 116 K C 0.847 177.434 176.600 -0.021 0.000 1.137 116 K CA 0.353 56.630 56.287 -0.016 0.000 1.082 116 K CB -0.550 31.943 32.500 -0.013 0.000 1.731 116 K HN 0.408 nan 8.250 nan 0.000 0.392 117 G N 0.965 109.745 108.800 -0.034 0.000 2.543 117 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.286 117 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.286 117 G C -0.503 174.378 174.900 -0.032 0.000 1.153 117 G CA -0.020 45.050 45.100 -0.049 0.000 0.968 117 G HN 0.500 nan 8.290 nan 0.000 0.544 118 V N -0.368 119.534 119.914 -0.020 0.000 3.258 118 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 118 V C -0.136 175.962 176.094 0.006 0.000 1.489 118 V CA -0.124 62.175 62.300 -0.001 0.000 1.062 118 V CB 1.884 33.708 31.823 0.001 0.000 1.116 118 V HN 1.191 nan 8.190 nan 0.000 0.464 119 L N -0.065 121.169 121.223 0.018 0.000 2.947 119 L HA 0.803 5.143 4.340 -0.000 0.000 0.272 119 L C -0.590 176.299 176.870 0.032 0.000 1.071 119 L CA -0.365 54.488 54.840 0.022 0.000 0.987 119 L CB 2.155 44.224 42.059 0.016 0.000 1.577 119 L HN 0.868 nan 8.230 nan 0.000 0.373 120 T N -3.703 110.871 114.554 0.033 0.000 2.742 120 T HA 0.296 4.646 4.350 -0.000 0.000 0.282 120 T C 0.342 175.060 174.700 0.031 0.000 1.025 120 T CA 0.300 62.423 62.100 0.040 0.000 1.020 120 T CB 1.557 70.458 68.868 0.056 0.000 1.317 120 T HN 0.757 nan 8.240 nan 0.000 0.538 121 D N 0.731 121.149 120.400 0.031 0.000 2.653 121 D HA -0.309 4.331 4.640 -0.000 0.000 0.199 121 D C 2.132 178.444 176.300 0.019 0.000 1.042 121 D CA 3.105 57.118 54.000 0.022 0.000 0.876 121 D CB -0.001 40.814 40.800 0.024 0.000 1.010 121 D HN 0.600 nan 8.370 nan 0.000 0.473 122 R N 0.602 121.116 120.500 0.022 0.000 2.094 122 R HA -0.083 4.257 4.340 -0.000 0.000 0.214 122 R C 2.113 178.422 176.300 0.016 0.000 1.174 122 R CA 1.553 57.664 56.100 0.018 0.000 0.919 122 R CB -1.473 28.838 30.300 0.019 0.000 0.795 122 R HN 0.182 nan 8.270 nan 0.000 0.465 123 E N 1.933 122.143 120.200 0.017 0.000 2.257 123 E HA -0.305 4.045 4.350 -0.000 0.000 0.229 123 E C 2.066 178.673 176.600 0.012 0.000 1.089 123 E CA 2.654 59.063 56.400 0.014 0.000 0.947 123 E CB -0.885 28.824 29.700 0.016 0.000 0.808 123 E HN 0.630 nan 8.360 nan 0.000 0.471 124 A N 0.708 123.537 122.820 0.015 0.000 1.837 124 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 124 A C 2.213 179.803 177.584 0.010 0.000 1.210 124 A CA 2.241 54.286 52.037 0.013 0.000 0.632 124 A CB -0.770 18.240 19.000 0.016 0.000 0.843 124 A HN 0.186 nan 8.150 nan 0.000 0.448 125 R N -0.691 119.815 120.500 0.011 0.000 2.105 125 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 125 R C 2.412 178.716 176.300 0.007 0.000 1.135 125 R CA 1.731 57.836 56.100 0.008 0.000 0.967 125 R CB -0.250 30.054 30.300 0.008 0.000 0.861 125 R HN 0.665 nan 8.270 nan 0.000 0.442 126 K N 0.981 121.385 120.400 0.008 0.000 1.991 126 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 126 K C 1.904 178.507 176.600 0.005 0.000 1.049 126 K CA 1.425 57.716 56.287 0.007 0.000 0.932 126 K CB -0.170 32.335 32.500 0.008 0.000 0.717 126 K HN 0.130 nan 8.250 nan 0.000 0.441 127 L N -0.283 120.943 121.223 0.005 0.000 2.270 127 L HA -0.163 4.177 4.340 -0.000 0.000 0.217 127 L C 1.434 178.306 176.870 0.002 0.000 1.107 127 L CA 1.390 56.231 54.840 0.003 0.000 0.772 127 L CB -0.868 41.192 42.059 0.002 0.000 0.902 127 L HN 0.790 nan 8.230 nan 0.000 0.439 128 G N 0.074 108.877 108.800 0.004 0.000 2.132 128 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.234 128 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.234 128 G C 0.077 174.979 174.900 0.003 0.000 0.989 128 G CA 0.231 45.333 45.100 0.003 0.000 0.676 128 G HN 0.510 nan 8.290 nan 0.000 0.522 129 V N -4.807 115.109 119.914 0.004 0.000 3.285 129 V HA 1.029 5.149 4.120 -0.000 0.000 0.293 129 V C 0.365 176.462 176.094 0.005 0.000 1.563 129 V CA 0.210 62.512 62.300 0.004 0.000 1.058 129 V CB 1.295 33.119 31.823 0.001 0.000 1.142 129 V HN 1.865 nan 8.190 nan 0.000 0.470 130 G N -1.400 107.403 108.800 0.006 0.000 3.008 130 G HA2 1.010 4.970 3.960 -0.000 0.000 0.148 130 G HA3 1.010 4.970 3.960 -0.000 0.000 0.148 130 G C 0.026 174.929 174.900 0.005 0.000 1.184 130 G CA 0.009 45.114 45.100 0.008 0.000 1.087 130 G HN 2.413 nan 8.290 nan 0.000 0.602 131 G N -1.269 107.537 108.800 0.011 0.000 2.336 131 G HA2 0.430 4.390 3.960 -0.000 0.000 0.286 131 G HA3 0.430 4.390 3.960 -0.000 0.000 0.286 131 G C -0.885 174.029 174.900 0.024 0.000 1.269 131 G CA -0.312 44.790 45.100 0.004 0.000 0.873 131 G HN 0.635 nan 8.290 nan 0.000 0.494 132 E N -1.023 119.184 120.200 0.012 0.000 2.556 132 E HA 0.119 4.469 4.350 -0.000 0.000 0.273 132 E C -0.474 176.173 176.600 0.078 0.000 1.175 132 E CA 0.568 57.011 56.400 0.072 0.000 1.066 132 E CB 0.711 30.437 29.700 0.043 0.000 1.036 132 E HN 0.468 nan 8.360 nan 0.000 0.471 133 L N 1.469 122.752 121.223 0.099 0.000 2.385 133 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 133 L C -0.434 176.472 176.870 0.061 0.000 0.990 133 L CA -0.491 54.389 54.840 0.066 0.000 0.821 133 L CB 1.033 43.122 42.059 0.049 0.000 1.279 133 L HN 0.465 nan 8.230 nan 0.000 0.412 134 I N 3.204 123.804 120.570 0.050 0.000 4.300 134 I HA 0.248 4.418 4.170 -0.000 0.000 0.234 134 I C 0.833 176.966 176.117 0.028 0.000 1.037 134 I CA 0.923 62.250 61.300 0.046 0.000 1.620 134 I CB 0.227 38.262 38.000 0.058 0.000 1.514 134 I HN 0.894 nan 8.210 nan 0.000 0.462 135 C N -1.067 118.249 119.300 0.026 0.000 3.685 135 C HA 0.746 5.206 4.460 -0.000 0.000 0.332 135 C C -0.503 174.492 174.990 0.008 0.000 4.844 135 C CA -0.405 58.620 59.018 0.012 0.000 1.499 135 C CB 0.993 28.746 27.740 0.022 0.000 5.533 135 C HN 0.598 nan 8.230 nan 0.000 0.501 136 E N 0.326 120.538 120.200 0.019 0.000 2.440 136 E HA 0.760 5.110 4.350 -0.000 0.000 0.263 136 E C -1.816 174.834 176.600 0.082 0.000 0.938 136 E CA -0.718 55.701 56.400 0.031 0.000 0.831 136 E CB 2.053 31.737 29.700 -0.026 0.000 1.456 136 E HN 0.589 nan 8.360 nan 0.000 0.427 137 V N 1.733 121.715 119.914 0.113 0.000 2.498 137 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 137 V C -1.021 175.200 176.094 0.211 0.000 1.015 137 V CA -0.565 61.784 62.300 0.081 0.000 0.867 137 V CB 0.346 32.195 31.823 0.043 0.000 1.025 137 V HN 0.745 nan 8.190 nan 0.000 0.441 138 W N 0.000 121.241 121.300 -0.098 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.320 57.345 -0.041 0.000 1.226 138 W CB 0.000 29.422 29.460 -0.063 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535