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 3ohd_1_H 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 2.853 124.063 121.223 -0.022 0.000 3.181 2 L HA -0.231 4.109 4.340 0.000 0.000 0.569 2 L C 1.355 178.211 176.870 -0.023 0.000 1.002 2 L CA 0.788 55.612 54.840 -0.026 0.000 1.276 2 L CB -0.953 41.084 42.059 -0.036 0.000 1.285 2 L HN 0.741 nan 8.230 nan 0.000 0.642 3 T N -1.466 113.075 114.554 -0.021 0.000 2.698 3 T HA -0.109 4.241 4.350 0.000 0.000 0.260 3 T C 0.582 175.272 174.700 -0.018 0.000 1.044 3 T CA 1.262 63.351 62.100 -0.018 0.000 1.149 3 T CB 0.087 68.945 68.868 -0.018 0.000 0.864 3 T HN 0.625 nan 8.240 nan 0.000 0.419 4 D N 2.110 122.499 120.400 -0.018 0.000 2.454 4 D HA 0.416 5.056 4.640 0.000 0.000 0.247 4 D C -2.149 174.142 176.300 -0.014 0.000 1.129 4 D CA -2.609 51.384 54.000 -0.011 0.000 0.877 4 D CB 1.915 42.710 40.800 -0.008 0.000 1.082 4 D HN -0.067 nan 8.370 nan 0.000 0.537 5 P HA -0.102 nan 4.420 nan 0.000 0.215 5 P C 1.301 178.585 177.300 -0.026 0.000 1.153 5 P CA 0.581 63.665 63.100 -0.027 0.000 0.853 5 P CB 0.291 31.978 31.700 -0.021 0.000 0.788 6 I N 0.443 121.020 120.570 0.010 0.000 2.099 6 I HA -0.252 3.918 4.170 0.000 0.000 0.239 6 I C 2.453 178.547 176.117 -0.039 0.000 1.066 6 I CA 1.953 63.252 61.300 -0.002 0.000 1.324 6 I CB -1.683 36.362 38.000 0.075 0.000 1.037 6 I HN -0.124 nan 8.210 nan 0.000 0.401 7 A N -0.251 122.553 122.820 -0.027 0.000 2.024 7 A HA -0.306 4.014 4.320 0.000 0.000 0.220 7 A C 1.997 179.546 177.584 -0.059 0.000 1.164 7 A CA 2.248 54.257 52.037 -0.046 0.000 0.643 7 A CB -1.015 17.964 19.000 -0.036 0.000 0.806 7 A HN 0.544 nan 8.150 nan 0.000 0.451 8 D N -0.766 119.602 120.400 -0.053 0.000 2.077 8 D HA -0.229 4.411 4.640 0.000 0.000 0.193 8 D C 1.988 178.243 176.300 -0.075 0.000 0.989 8 D CA 1.890 55.853 54.000 -0.061 0.000 0.831 8 D CB -0.291 40.474 40.800 -0.059 0.000 0.979 8 D HN 0.391 nan 8.370 nan 0.000 0.449 9 M N 0.104 119.654 119.600 -0.084 0.000 2.226 9 M HA -0.260 4.220 4.480 0.000 0.000 0.257 9 M C 2.064 178.301 176.300 -0.104 0.000 1.070 9 M CA 1.867 57.107 55.300 -0.099 0.000 1.087 9 M CB -0.395 32.136 32.600 -0.115 0.000 1.278 9 M HN 0.193 nan 8.290 nan 0.000 0.426 10 L N -0.620 120.536 121.223 -0.113 0.000 2.021 10 L HA -0.277 4.063 4.340 0.000 0.000 0.215 10 L C 2.386 179.180 176.870 -0.127 0.000 1.074 10 L CA 2.335 57.095 54.840 -0.133 0.000 0.760 10 L CB -1.903 40.073 42.059 -0.140 0.000 0.889 10 L HN 0.490 nan 8.230 nan 0.000 0.433 11 T N -0.955 113.536 114.554 -0.105 0.000 2.777 11 T HA -0.107 4.243 4.350 0.000 0.000 0.266 11 T C 2.034 176.685 174.700 -0.081 0.000 1.040 11 T CA 0.722 62.766 62.100 -0.094 0.000 1.141 11 T CB -0.148 68.674 68.868 -0.076 0.000 0.868 11 T HN 0.249 nan 8.240 nan 0.000 0.444 12 R N 0.669 121.125 120.500 -0.073 0.000 2.133 12 R HA -0.119 4.221 4.340 0.000 0.000 0.245 12 R C 2.404 178.668 176.300 -0.061 0.000 1.137 12 R CA 1.532 57.597 56.100 -0.059 0.000 0.947 12 R CB -1.011 29.255 30.300 -0.058 0.000 0.865 12 R HN 0.435 nan 8.270 nan 0.000 0.437 13 I N 0.133 120.656 120.570 -0.078 0.000 2.099 13 I HA -0.303 3.867 4.170 0.000 0.000 0.239 13 I C 2.893 178.958 176.117 -0.086 0.000 1.066 13 I CA 1.286 62.538 61.300 -0.081 0.000 1.324 13 I CB -0.412 37.524 38.000 -0.107 0.000 1.037 13 I HN 0.182 nan 8.210 nan 0.000 0.401 14 R N 0.902 121.334 120.500 -0.112 0.000 2.133 14 R HA -0.233 4.107 4.340 0.000 0.000 0.247 14 R C 2.056 178.299 176.300 -0.094 0.000 1.151 14 R CA 1.989 58.016 56.100 -0.122 0.000 0.971 14 R CB -0.242 29.974 30.300 -0.141 0.000 0.866 14 R HN 0.443 nan 8.270 nan 0.000 0.447 15 N N 0.005 118.659 118.700 -0.078 0.000 2.250 15 N HA -0.078 4.662 4.740 0.000 0.000 0.181 15 N C 1.576 177.050 175.510 -0.059 0.000 1.017 15 N CA 1.121 54.132 53.050 -0.066 0.000 0.866 15 N CB -0.305 38.151 38.487 -0.052 0.000 0.985 15 N HN 0.260 nan 8.380 nan 0.000 0.429 16 A N 1.390 124.187 122.820 -0.039 0.000 1.837 16 A HA -0.234 4.086 4.320 0.000 0.000 0.216 16 A C 2.437 180.024 177.584 0.005 0.000 1.210 16 A CA 3.241 55.274 52.037 -0.006 0.000 0.632 16 A CB -1.660 17.348 19.000 0.013 0.000 0.843 16 A HN 0.492 nan 8.150 nan 0.000 0.448 17 T N -2.110 112.473 114.554 0.050 0.000 2.680 17 T HA -0.319 4.031 4.350 0.000 0.000 0.268 17 T C 1.838 176.404 174.700 -0.222 0.000 1.033 17 T CA 1.937 64.125 62.100 0.146 0.000 1.152 17 T CB -0.496 68.439 68.868 0.112 0.000 0.859 17 T HN 0.324 nan 8.240 nan 0.000 0.452 18 R N 1.231 121.601 120.500 -0.216 0.000 2.204 18 R HA -0.048 4.292 4.340 0.000 0.000 0.253 18 R C 2.316 178.327 176.300 -0.481 0.000 1.172 18 R CA 1.398 57.317 56.100 -0.302 0.000 0.994 18 R CB -0.931 29.272 30.300 -0.161 0.000 0.874 18 R HN 0.728 nan 8.270 nan 0.000 0.462 19 V N -4.966 114.697 119.914 -0.418 0.000 3.253 19 V HA 0.269 4.389 4.120 0.000 0.000 0.320 19 V C -0.780 175.173 176.094 -0.234 0.000 1.442 19 V CA -0.769 61.337 62.300 -0.323 0.000 1.097 19 V CB -0.619 31.142 31.823 -0.104 0.000 1.008 19 V HN 0.361 nan 8.190 nan 0.000 0.463 20 Y N -0.955 119.231 120.300 -0.191 0.000 3.128 20 Y HA -0.175 4.375 4.550 0.000 0.000 0.187 20 Y C 0.612 176.396 175.900 -0.193 0.000 1.597 20 Y CA 1.013 58.759 58.100 -0.591 0.000 1.183 20 Y CB -2.069 35.904 38.460 -0.813 0.000 1.454 20 Y HN 0.582 nan 8.280 nan 0.000 0.460 21 K N 0.509 121.014 120.400 0.174 0.000 2.087 21 K HA 0.322 4.642 4.320 0.000 0.000 0.255 21 K C 1.241 177.998 176.600 0.261 0.000 0.988 21 K CA -0.127 56.258 56.287 0.164 0.000 0.915 21 K CB 1.122 33.678 32.500 0.094 0.000 1.043 21 K HN 0.353 nan 8.250 nan 0.000 0.457 22 E N 0.670 120.981 120.200 0.185 0.000 2.001 22 E HA -0.124 4.226 4.350 0.000 0.000 0.195 22 E C -0.191 176.516 176.600 0.178 0.000 1.002 22 E CA 1.570 58.097 56.400 0.212 0.000 0.819 22 E CB 0.142 29.946 29.700 0.173 0.000 0.769 22 E HN 0.588 nan 8.360 nan 0.000 0.454 23 S N -2.040 113.692 115.700 0.055 0.000 2.697 23 S HA 0.697 5.167 4.470 0.000 0.000 0.289 23 S C -0.842 173.706 174.600 -0.087 0.000 1.149 23 S CA -0.826 57.297 58.200 -0.129 0.000 0.850 23 S CB 2.233 65.129 63.200 -0.506 0.000 1.151 23 S HN 0.046 nan 8.310 nan 0.000 0.491 24 T N 1.448 115.931 114.554 -0.119 0.000 3.105 24 T HA 0.439 4.789 4.350 0.000 0.000 0.321 24 T C -2.238 172.439 174.700 -0.038 0.000 1.135 24 T CA -0.643 61.426 62.100 -0.052 0.000 1.053 24 T CB 1.413 70.266 68.868 -0.024 0.000 1.133 24 T HN 0.640 nan 8.240 nan 0.000 0.463 25 D N 2.419 122.840 120.400 0.034 0.000 2.428 25 D HA 0.372 5.012 4.640 0.000 0.000 0.221 25 D C 0.260 176.685 176.300 0.208 0.000 1.123 25 D CA -0.270 53.816 54.000 0.143 0.000 0.869 25 D CB 0.962 41.884 40.800 0.203 0.000 1.032 25 D HN 0.377 nan 8.370 nan 0.000 0.506 26 V N 1.819 121.749 119.914 0.026 0.000 2.465 26 V HA 0.493 4.613 4.120 0.000 0.000 0.279 26 V C -2.525 173.394 176.094 -0.292 0.000 1.045 26 V CA -2.225 60.002 62.300 -0.122 0.000 0.938 26 V CB 1.267 33.017 31.823 -0.121 0.000 0.986 26 V HN 0.239 nan 8.190 nan 0.000 0.467 27 P HA 0.087 nan 4.420 nan 0.000 0.264 27 P C -0.103 177.014 177.300 -0.305 0.000 1.173 27 P CA 0.768 63.395 63.100 -0.789 0.000 0.761 27 P CB 0.228 31.518 31.700 -0.682 0.000 0.794 28 A N 2.708 125.426 122.820 -0.170 0.000 2.386 28 A HA 0.533 4.853 4.320 0.000 0.000 0.248 28 A C 0.311 177.852 177.584 -0.072 0.000 1.082 28 A CA 0.429 52.418 52.037 -0.080 0.000 0.789 28 A CB 0.032 19.028 19.000 -0.007 0.000 1.025 28 A HN 0.502 nan 8.150 nan 0.000 0.490 29 S N -0.101 115.563 115.700 -0.061 0.000 2.602 29 S HA 0.242 4.712 4.470 0.000 0.000 0.301 29 S C 0.567 175.157 174.600 -0.017 0.000 1.091 29 S CA -0.280 57.905 58.200 -0.025 0.000 0.895 29 S CB 0.796 63.991 63.200 -0.009 0.000 1.090 29 S HN 0.897 nan 8.310 nan 0.000 0.449 30 R N 2.116 122.628 120.500 0.022 0.000 2.133 30 R HA -0.135 4.205 4.340 0.000 0.000 0.247 30 R C 1.642 177.981 176.300 0.065 0.000 1.151 30 R CA 2.332 58.453 56.100 0.035 0.000 0.971 30 R CB -0.409 29.924 30.300 0.056 0.000 0.866 30 R HN 0.691 nan 8.270 nan 0.000 0.447 31 F N 1.232 121.148 119.950 -0.057 0.000 2.206 31 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 31 F C 1.795 177.547 175.800 -0.080 0.000 1.090 31 F CA 1.280 59.247 58.000 -0.054 0.000 1.323 31 F CB 0.028 39.002 39.000 -0.042 0.000 1.028 31 F HN -0.109 nan 8.300 nan 0.000 0.492 32 K N 0.282 120.589 120.400 -0.156 0.000 2.025 32 K HA -0.162 4.158 4.320 0.000 0.000 0.207 32 K C 2.010 178.403 176.600 -0.344 0.000 1.049 32 K CA 1.771 57.891 56.287 -0.278 0.000 0.933 32 K CB -0.294 32.100 32.500 -0.177 0.000 0.714 32 K HN 0.327 nan 8.250 nan 0.000 0.438 33 E N 0.865 120.876 120.200 -0.316 0.000 2.021 33 E HA -0.235 4.115 4.350 0.000 0.000 0.200 33 E C 1.999 178.395 176.600 -0.340 0.000 1.015 33 E CA 1.187 57.310 56.400 -0.461 0.000 0.824 33 E CB -0.082 29.437 29.700 -0.301 0.000 0.762 33 E HN 0.223 nan 8.360 nan 0.000 0.454 34 E N 0.571 120.650 120.200 -0.202 0.000 2.136 34 E HA -0.242 4.108 4.350 0.000 0.000 0.208 34 E C 2.165 178.644 176.600 -0.201 0.000 1.035 34 E CA 1.192 57.508 56.400 -0.141 0.000 0.838 34 E CB -0.438 29.208 29.700 -0.090 0.000 0.748 34 E HN 0.384 nan 8.360 nan 0.000 0.459 35 I N 0.550 120.908 120.570 -0.354 0.000 2.133 35 I HA -0.277 3.893 4.170 0.000 0.000 0.238 35 I C 2.633 178.637 176.117 -0.189 0.000 1.074 35 I CA 0.788 61.898 61.300 -0.317 0.000 1.342 35 I CB -0.419 37.317 38.000 -0.441 0.000 1.053 35 I HN 0.059 nan 8.210 nan 0.000 0.404 36 L N 0.515 121.597 121.223 -0.235 0.000 2.034 36 L HA -0.318 4.022 4.340 0.000 0.000 0.217 36 L C 2.837 179.729 176.870 0.037 0.000 1.077 36 L CA 1.642 56.389 54.840 -0.155 0.000 0.769 36 L CB -0.751 41.071 42.059 -0.396 0.000 0.890 36 L HN 0.318 nan 8.230 nan 0.000 0.435 37 R N 0.805 121.340 120.500 0.059 0.000 2.119 37 R HA -0.225 4.115 4.340 0.000 0.000 0.246 37 R C 2.115 178.497 176.300 0.137 0.000 1.146 37 R CA 1.946 58.186 56.100 0.233 0.000 0.962 37 R CB -0.357 30.043 30.300 0.168 0.000 0.863 37 R HN 0.403 nan 8.270 nan 0.000 0.442 38 I N 0.878 121.492 120.570 0.073 0.000 2.928 38 I HA -0.178 3.992 4.170 0.000 0.000 0.266 38 I C 1.555 177.755 176.117 0.137 0.000 1.234 38 I CA 0.109 61.458 61.300 0.082 0.000 1.483 38 I CB -0.024 38.004 38.000 0.046 0.000 1.097 38 I HN 0.191 nan 8.210 nan 0.000 0.455 39 L N 0.524 121.830 121.223 0.138 0.000 2.240 39 L HA 0.004 4.344 4.340 0.000 0.000 0.211 39 L C 2.600 179.599 176.870 0.215 0.000 1.106 39 L CA 1.567 56.546 54.840 0.231 0.000 0.793 39 L CB -1.460 40.679 42.059 0.134 0.000 0.927 39 L HN 0.218 nan 8.230 nan 0.000 0.446 40 A N -0.469 122.446 122.820 0.158 0.000 1.887 40 A HA -0.081 4.239 4.320 0.000 0.000 0.210 40 A C 2.390 180.011 177.584 0.061 0.000 1.221 40 A CA 0.388 52.489 52.037 0.106 0.000 0.635 40 A CB -0.402 18.666 19.000 0.114 0.000 0.881 40 A HN 0.211 nan 8.150 nan 0.000 0.456 41 R N -0.101 120.443 120.500 0.073 0.000 2.211 41 R HA -0.140 4.200 4.340 0.000 0.000 0.240 41 R C 0.632 176.951 176.300 0.032 0.000 1.144 41 R CA 1.664 57.792 56.100 0.047 0.000 0.992 41 R CB -0.043 30.291 30.300 0.057 0.000 0.869 41 R HN 0.458 nan 8.270 nan 0.000 0.462 42 E N -1.085 119.143 120.200 0.047 0.000 2.511 42 E HA 0.098 4.448 4.350 0.000 0.000 0.209 42 E C 0.304 176.824 176.600 -0.134 0.000 0.986 42 E CA 0.635 57.038 56.400 0.005 0.000 0.974 42 E CB 1.033 30.797 29.700 0.107 0.000 1.030 42 E HN 0.493 nan 8.360 nan 0.000 0.490 43 G N 1.668 110.416 108.800 -0.088 0.000 2.470 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.286 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.286 43 G C 0.077 174.783 174.900 -0.324 0.000 1.115 43 G CA -0.007 44.997 45.100 -0.161 0.000 1.122 43 G HN 0.210 nan 8.290 nan 0.000 0.522 44 F N -0.401 119.546 119.950 -0.006 0.000 2.706 44 F HA 0.414 4.941 4.527 0.000 0.000 0.308 44 F C 1.522 177.284 175.800 -0.063 0.000 1.095 44 F CA 0.380 58.359 58.000 -0.035 0.000 1.244 44 F CB 0.392 39.373 39.000 -0.033 0.000 1.063 44 F HN 0.466 nan 8.300 nan 0.000 0.582 45 I N -3.740 116.896 120.570 0.110 0.000 3.174 45 I HA 0.388 4.558 4.170 0.000 0.000 0.313 45 I C 0.564 176.710 176.117 0.048 0.000 1.155 45 I CA -1.085 60.255 61.300 0.067 0.000 0.977 45 I CB 1.942 40.008 38.000 0.109 0.000 1.248 45 I HN -0.312 nan 8.210 nan 0.000 0.453 46 K N 1.340 121.777 120.400 0.061 0.000 2.155 46 K HA 0.356 4.676 4.320 0.000 0.000 0.203 46 K C 0.763 177.389 176.600 0.043 0.000 1.052 46 K CA 0.923 57.229 56.287 0.030 0.000 0.948 46 K CB -0.081 32.423 32.500 0.008 0.000 0.728 46 K HN 0.968 nan 8.250 nan 0.000 0.448 47 G N -0.019 108.862 108.800 0.134 0.000 2.325 47 G HA2 0.043 4.003 3.960 0.000 0.000 0.285 47 G HA3 0.043 4.003 3.960 0.000 0.000 0.285 47 G C -1.951 173.113 174.900 0.272 0.000 1.303 47 G CA -0.648 44.526 45.100 0.124 0.000 0.970 47 G HN 0.186 nan 8.290 nan 0.000 0.490 48 Y N -0.645 119.752 120.300 0.161 0.000 2.609 48 Y HA 0.886 5.436 4.550 0.000 0.000 0.342 48 Y C -0.444 175.543 175.900 0.145 0.000 1.058 48 Y CA -0.683 57.495 58.100 0.131 0.000 1.055 48 Y CB 1.740 40.225 38.460 0.041 0.000 1.292 48 Y HN 1.081 nan 8.280 nan 0.000 0.476 49 E N 0.685 121.073 120.200 0.313 0.000 2.390 49 E HA 0.546 4.896 4.350 0.000 0.000 0.277 49 E C -1.526 175.215 176.600 0.235 0.000 0.939 49 E CA -1.388 55.145 56.400 0.223 0.000 0.769 49 E CB 1.893 31.691 29.700 0.164 0.000 1.251 49 E HN 0.724 nan 8.360 nan 0.000 0.450 50 R N 0.701 121.317 120.500 0.193 0.000 2.643 50 R HA 0.414 4.754 4.340 0.000 0.000 0.270 50 R C 0.436 176.800 176.300 0.107 0.000 1.061 50 R CA 0.036 56.221 56.100 0.142 0.000 1.107 50 R CB 0.756 31.126 30.300 0.117 0.000 0.999 50 R HN 0.553 nan 8.270 nan 0.000 0.460 51 V N -2.654 117.317 119.914 0.096 0.000 3.554 51 V HA 0.610 4.730 4.120 0.000 0.000 0.309 51 V C -1.034 175.095 176.094 0.059 0.000 1.435 51 V CA -0.738 61.603 62.300 0.069 0.000 0.978 51 V CB 2.337 34.191 31.823 0.051 0.000 1.144 51 V HN 0.704 nan 8.190 nan 0.000 0.479 52 D N -1.100 119.314 120.400 0.023 0.000 2.745 52 D HA 0.481 5.121 4.640 0.000 0.000 0.221 52 D C -1.655 174.605 176.300 -0.067 0.000 1.237 52 D CA -0.092 53.911 54.000 0.005 0.000 0.781 52 D CB 2.808 43.617 40.800 0.015 0.000 1.575 52 D HN 0.529 nan 8.370 nan 0.000 0.482 53 V N 2.028 121.876 119.914 -0.110 0.000 2.562 53 V HA 0.257 4.377 4.120 0.000 0.000 0.274 53 V C -0.462 175.577 176.094 -0.090 0.000 1.075 53 V CA -0.416 61.786 62.300 -0.162 0.000 1.204 53 V CB 0.198 31.806 31.823 -0.359 0.000 1.478 53 V HN 0.654 nan 8.190 nan 0.000 0.622 54 D N 1.633 122.007 120.400 -0.042 0.000 2.856 54 D HA -0.109 4.531 4.640 0.000 0.000 0.198 54 D C 1.166 177.468 176.300 0.004 0.000 1.000 54 D CA 0.821 54.811 54.000 -0.018 0.000 0.862 54 D CB -1.073 39.715 40.800 -0.020 0.000 0.919 54 D HN 0.940 nan 8.370 nan 0.000 0.426 55 G N 0.666 109.473 108.800 0.010 0.000 2.189 55 G HA2 -0.367 3.593 3.960 0.000 0.000 0.267 55 G HA3 -0.367 3.593 3.960 0.000 0.000 0.267 55 G C 0.237 175.162 174.900 0.042 0.000 0.975 55 G CA 1.028 46.142 45.100 0.023 0.000 0.644 55 G HN 0.432 nan 8.290 nan 0.000 0.537 56 K N 1.582 122.013 120.400 0.052 0.000 2.316 56 K HA 0.451 4.771 4.320 0.000 0.000 0.267 56 K C -2.679 174.024 176.600 0.172 0.000 1.025 56 K CA -1.884 54.471 56.287 0.113 0.000 0.896 56 K CB 2.473 35.056 32.500 0.138 0.000 1.124 56 K HN 0.057 nan 8.250 nan 0.000 0.451 57 P HA 0.063 nan 4.420 nan 0.000 0.280 57 P C -0.964 176.508 177.300 0.286 0.000 1.386 57 P CA -0.146 63.065 63.100 0.185 0.000 0.899 57 P CB 0.289 32.048 31.700 0.098 0.000 1.098 58 Y N 2.670 122.968 120.300 -0.005 0.000 2.707 58 Y HA 0.472 5.022 4.550 -0.000 0.000 0.409 58 Y C 1.059 176.951 175.900 -0.014 0.000 1.343 58 Y CA -1.027 57.064 58.100 -0.016 0.000 1.663 58 Y CB 0.324 38.770 38.460 -0.023 0.000 1.678 58 Y HN 0.123 nan 8.280 nan 0.000 0.687 59 L N 1.659 122.972 121.223 0.149 0.000 2.541 59 L HA 0.358 4.698 4.340 0.000 0.000 0.266 59 L C -0.796 176.098 176.870 0.040 0.000 0.966 59 L CA -0.820 54.066 54.840 0.076 0.000 0.871 59 L CB 1.547 43.601 42.059 -0.008 0.000 1.232 59 L HN 0.350 nan 8.230 nan 0.000 0.408 60 R N 2.614 123.120 120.500 0.011 0.000 2.399 60 R HA 0.258 4.598 4.340 0.000 0.000 0.324 60 R C -0.683 175.451 176.300 -0.277 0.000 1.030 60 R CA -0.171 55.819 56.100 -0.183 0.000 0.984 60 R CB 0.936 31.102 30.300 -0.224 0.000 0.961 60 R HN 0.252 nan 8.270 nan 0.000 0.433 61 V N 6.361 126.096 119.914 -0.299 0.000 2.326 61 V HA 0.209 4.329 4.120 0.000 0.000 0.281 61 V C -0.640 175.330 176.094 -0.207 0.000 1.015 61 V CA -0.858 61.354 62.300 -0.147 0.000 0.823 61 V CB 0.715 32.519 31.823 -0.032 0.000 1.009 61 V HN 0.532 nan 8.190 nan 0.000 0.436 62 Y N 4.824 125.156 120.300 0.052 0.000 2.393 62 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 62 Y C 0.757 176.650 175.900 -0.012 0.000 1.029 62 Y CA -0.758 57.359 58.100 0.029 0.000 1.239 62 Y CB 0.395 38.869 38.460 0.025 0.000 1.170 62 Y HN 0.344 nan 8.280 nan 0.000 0.515 63 L N 2.790 124.054 121.223 0.069 0.000 2.440 63 L HA 0.195 4.535 4.340 0.000 0.000 0.184 63 L C 0.170 176.907 176.870 -0.222 0.000 1.111 63 L CA 0.002 54.752 54.840 -0.150 0.000 0.910 63 L CB -0.094 41.780 42.059 -0.309 0.000 1.455 63 L HN 0.687 nan 8.230 nan 0.000 0.523 64 K N -0.469 119.593 120.400 -0.564 0.000 2.589 64 K HA 0.289 4.609 4.320 0.000 0.000 0.298 64 K C -1.843 174.489 176.600 -0.447 0.000 1.136 64 K CA -0.322 55.759 56.287 -0.343 0.000 1.020 64 K CB 0.691 33.111 32.500 -0.134 0.000 1.345 64 K HN 0.314 nan 8.250 nan 0.000 0.478 65 Y N 0.448 120.793 120.300 0.074 0.000 2.654 65 Y HA 0.655 5.205 4.550 0.000 0.000 0.327 65 Y C 1.241 177.162 175.900 0.035 0.000 1.122 65 Y CA -0.451 57.695 58.100 0.077 0.000 1.227 65 Y CB 0.969 39.510 38.460 0.136 0.000 1.370 65 Y HN 0.554 nan 8.280 nan 0.000 0.528 66 G N 0.057 108.982 108.800 0.208 0.000 2.510 66 G HA2 0.473 4.433 3.960 0.000 0.000 0.280 66 G HA3 0.473 4.433 3.960 0.000 0.000 0.280 66 G C -2.584 172.356 174.900 0.068 0.000 1.386 66 G CA -1.392 43.776 45.100 0.113 0.000 1.047 66 G HN 0.412 nan 8.290 nan 0.000 0.527 67 P HA 0.231 nan 4.420 nan 0.000 0.279 67 P C 0.056 177.349 177.300 -0.012 0.000 1.239 67 P CA -0.538 62.571 63.100 0.015 0.000 0.789 67 P CB 1.292 33.003 31.700 0.019 0.000 0.933 68 R N 2.130 122.608 120.500 -0.036 0.000 2.924 68 R HA 0.061 4.401 4.340 0.000 0.000 0.272 68 R C 0.237 176.518 176.300 -0.032 0.000 1.012 68 R CA 0.476 56.541 56.100 -0.059 0.000 1.171 68 R CB 0.338 30.603 30.300 -0.059 0.000 1.086 68 R HN 0.536 nan 8.270 nan 0.000 0.489 69 R N 0.537 121.017 120.500 -0.033 0.000 2.808 69 R HA 0.238 4.578 4.340 0.000 0.000 0.272 69 R C -0.778 175.515 176.300 -0.011 0.000 0.995 69 R CA -1.000 55.093 56.100 -0.013 0.000 0.917 69 R CB 1.741 32.039 30.300 -0.004 0.000 1.217 69 R HN 0.524 nan 8.270 nan 0.000 0.471 70 Q N 0.396 120.195 119.800 -0.002 0.000 2.237 70 Q HA 0.449 4.789 4.340 0.000 0.000 0.219 70 Q C 0.699 176.700 176.000 0.002 0.000 0.999 70 Q CA 0.269 56.071 55.803 -0.001 0.000 0.959 70 Q CB 1.251 29.990 28.738 0.002 0.000 1.173 70 Q HN 0.841 nan 8.270 nan 0.000 0.527 71 G N 0.876 109.677 108.800 0.002 0.000 2.693 71 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 71 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 71 G C -2.563 172.339 174.900 0.004 0.000 1.354 71 G CA -0.668 44.435 45.100 0.005 0.000 0.873 71 G HN 0.520 nan 8.290 nan 0.000 0.562 72 P HA 0.491 nan 4.420 nan 0.000 0.278 72 P C -0.114 177.192 177.300 0.011 0.000 1.258 72 P CA 0.593 63.697 63.100 0.007 0.000 0.811 72 P CB 0.661 32.367 31.700 0.009 0.000 1.063 73 D N 0.524 120.930 120.400 0.011 0.000 2.904 73 D HA -0.116 4.524 4.640 0.000 0.000 0.231 73 D C -1.291 175.011 176.300 0.005 0.000 1.185 73 D CA 0.201 54.210 54.000 0.016 0.000 0.783 73 D CB -0.627 40.191 40.800 0.031 0.000 0.961 73 D HN 0.259 nan 8.370 nan 0.000 0.409 74 P HA -0.131 nan 4.420 nan 0.000 0.239 74 P C 0.093 177.352 177.300 -0.068 0.000 1.184 74 P CA 0.367 63.448 63.100 -0.032 0.000 0.760 74 P CB 0.088 31.766 31.700 -0.037 0.000 0.884 75 R N 1.930 122.385 120.500 -0.075 0.000 2.583 75 R HA 0.069 4.409 4.340 0.000 0.000 0.274 75 R C -1.793 174.399 176.300 -0.179 0.000 0.998 75 R CA -1.077 54.912 56.100 -0.186 0.000 1.081 75 R CB -0.818 29.453 30.300 -0.047 0.000 0.940 75 R HN 0.248 nan 8.270 nan 0.000 0.413 76 P HA -0.039 nan 4.420 nan 0.000 0.272 76 P C -0.427 176.888 177.300 0.025 0.000 1.240 76 P CA -0.105 62.897 63.100 -0.164 0.000 0.791 76 P CB 0.639 32.197 31.700 -0.238 0.000 0.978 77 E N 0.063 120.331 120.200 0.114 0.000 2.385 77 E HA 0.105 4.455 4.350 0.000 0.000 0.254 77 E C -0.253 176.494 176.600 0.246 0.000 1.228 77 E CA -0.444 56.082 56.400 0.211 0.000 0.956 77 E CB 0.500 30.333 29.700 0.221 0.000 1.116 77 E HN 0.349 nan 8.360 nan 0.000 0.507 78 Q N 0.154 120.044 119.800 0.149 0.000 2.394 78 Q HA 0.246 4.587 4.340 0.000 0.000 0.273 78 Q C 0.491 176.310 176.000 -0.302 0.000 1.089 78 Q CA -0.660 55.166 55.803 0.038 0.000 0.812 78 Q CB 2.222 30.993 28.738 0.055 0.000 1.353 78 Q HN 0.404 nan 8.270 nan 0.000 0.438 79 V N 0.957 120.787 119.914 -0.140 0.000 2.453 79 V HA -0.056 4.064 4.120 0.000 0.000 0.247 79 V C 0.919 177.028 176.094 0.024 0.000 1.048 79 V CA 1.287 63.547 62.300 -0.067 0.000 1.049 79 V CB 0.105 31.922 31.823 -0.010 0.000 0.672 79 V HN 0.630 nan 8.190 nan 0.000 0.457 80 I N 0.193 120.730 120.570 -0.055 0.000 2.313 80 I HA 0.207 4.377 4.170 0.000 0.000 0.286 80 I C 1.044 177.031 176.117 -0.217 0.000 1.091 80 I CA -0.104 61.138 61.300 -0.097 0.000 1.216 80 I CB 0.727 38.640 38.000 -0.144 0.000 1.434 80 I HN 0.321 nan 8.210 nan 0.000 0.487 81 H N 2.682 121.710 119.070 -0.069 0.000 2.403 81 H HA -0.008 4.548 4.556 0.000 0.000 0.298 81 H C 0.258 175.390 175.328 -0.325 0.000 1.059 81 H CA 0.953 56.919 56.048 -0.136 0.000 1.363 81 H CB 0.170 29.886 29.762 -0.076 0.000 1.410 81 H HN 0.565 nan 8.280 nan 0.000 0.528 82 H N -0.534 118.153 119.070 -0.637 0.000 3.224 82 H HA 0.371 4.927 4.556 0.000 0.000 0.331 82 H C -1.710 173.191 175.328 -0.712 0.000 1.002 82 H CA -0.705 54.851 56.048 -0.820 0.000 1.473 82 H CB 0.615 29.480 29.762 -1.495 0.000 1.830 82 H HN 0.184 nan 8.280 nan 0.000 0.485 83 I N 5.720 125.808 120.570 -0.802 0.000 2.466 83 I HA 0.556 4.726 4.170 0.000 0.000 0.289 83 I C -1.578 174.197 176.117 -0.571 0.000 1.026 83 I CA -0.733 60.194 61.300 -0.622 0.000 1.078 83 I CB 0.894 38.643 38.000 -0.418 0.000 1.249 83 I HN 0.743 nan 8.210 nan 0.000 0.429 84 R N 6.571 126.800 120.500 -0.451 0.000 2.535 84 R HA 0.375 4.715 4.340 0.000 0.000 0.274 84 R C -1.194 175.029 176.300 -0.130 0.000 1.090 84 R CA -0.849 55.088 56.100 -0.273 0.000 0.930 84 R CB 1.915 32.057 30.300 -0.263 0.000 1.223 84 R HN 0.761 nan 8.270 nan 0.000 0.441 85 R N 4.381 124.825 120.500 -0.094 0.000 2.489 85 R HA 0.076 4.416 4.340 0.000 0.000 0.287 85 R C 0.832 177.119 176.300 -0.022 0.000 1.053 85 R CA -0.052 56.018 56.100 -0.051 0.000 1.036 85 R CB 0.444 30.718 30.300 -0.044 0.000 0.966 85 R HN 0.495 nan 8.270 nan 0.000 0.432 86 I N 1.627 122.194 120.570 -0.005 0.000 4.236 86 I HA -0.034 4.136 4.170 0.000 0.000 0.224 86 I C 0.802 176.909 176.117 -0.016 0.000 0.995 86 I CA 0.607 61.909 61.300 0.003 0.000 1.505 86 I CB -1.329 36.682 38.000 0.020 0.000 1.378 86 I HN 0.648 nan 8.210 nan 0.000 0.438 87 S N 2.433 118.119 115.700 -0.022 0.000 2.642 87 S HA -0.061 4.409 4.470 0.000 0.000 0.308 87 S C 0.009 174.586 174.600 -0.039 0.000 1.255 87 S CA 0.383 58.548 58.200 -0.059 0.000 1.057 87 S CB -0.168 62.994 63.200 -0.063 0.000 0.785 87 S HN 0.238 nan 8.310 nan 0.000 0.500 88 K N 4.414 124.780 120.400 -0.056 0.000 2.350 88 K HA 0.405 4.725 4.320 0.000 0.000 0.241 88 K C -1.866 174.709 176.600 -0.041 0.000 0.994 88 K CA -2.340 53.924 56.287 -0.038 0.000 0.839 88 K CB 1.517 33.996 32.500 -0.035 0.000 1.244 88 K HN 0.312 nan 8.250 nan 0.000 0.443 89 P HA -0.105 nan 4.420 nan 0.000 0.222 89 P C 0.719 178.002 177.300 -0.028 0.000 1.147 89 P CA 1.114 64.200 63.100 -0.024 0.000 0.790 89 P CB 0.234 31.923 31.700 -0.018 0.000 0.780 90 G N -1.062 107.719 108.800 -0.032 0.000 3.453 90 G HA2 0.091 4.051 3.960 0.000 0.000 0.263 90 G HA3 0.091 4.051 3.960 0.000 0.000 0.263 90 G C 0.666 175.541 174.900 -0.042 0.000 1.060 90 G CA -0.238 44.843 45.100 -0.032 0.000 0.793 90 G HN 0.190 nan 8.290 nan 0.000 0.532 91 R N 0.755 121.218 120.500 -0.061 0.000 2.891 91 R HA 0.101 4.441 4.340 0.000 0.000 0.202 91 R C -0.581 175.634 176.300 -0.142 0.000 1.510 91 R CA -0.685 55.365 56.100 -0.083 0.000 1.294 91 R CB 0.108 30.369 30.300 -0.065 0.000 1.556 91 R HN 0.003 nan 8.270 nan 0.000 0.694 92 R N 0.782 121.169 120.500 -0.190 0.000 2.537 92 R HA 0.079 4.419 4.340 0.000 0.000 0.281 92 R C -0.173 175.786 176.300 -0.568 0.000 0.988 92 R CA 0.044 55.923 56.100 -0.370 0.000 1.077 92 R CB 0.287 30.350 30.300 -0.395 0.000 0.932 92 R HN 0.091 nan 8.270 nan 0.000 0.409 93 V N 5.667 125.253 119.914 -0.548 0.000 2.357 93 V HA 0.328 4.448 4.120 0.000 0.000 0.284 93 V C -0.726 175.132 176.094 -0.393 0.000 1.018 93 V CA -0.656 61.406 62.300 -0.397 0.000 0.841 93 V CB 0.720 32.451 31.823 -0.153 0.000 0.991 93 V HN 0.498 nan 8.190 nan 0.000 0.437 94 Y N 3.499 123.806 120.300 0.011 0.000 2.549 94 Y HA 0.839 5.389 4.550 0.000 0.000 0.339 94 Y C 0.048 175.957 175.900 0.014 0.000 1.053 94 Y CA -1.517 56.590 58.100 0.012 0.000 1.105 94 Y CB 2.207 40.671 38.460 0.007 0.000 1.258 94 Y HN 0.441 nan 8.280 nan 0.000 0.478 95 V N -0.918 119.113 119.914 0.196 0.000 2.851 95 V HA 0.865 4.985 4.120 0.000 0.000 0.307 95 V C 0.078 176.218 176.094 0.078 0.000 1.129 95 V CA -1.176 61.189 62.300 0.107 0.000 0.932 95 V CB 1.141 33.012 31.823 0.080 0.000 1.024 95 V HN 0.985 nan 8.190 nan 0.000 0.426 96 G N 0.783 109.617 108.800 0.056 0.000 2.667 96 G HA2 0.362 4.322 3.960 0.000 0.000 0.250 96 G HA3 0.362 4.322 3.960 0.000 0.000 0.250 96 G C 0.899 175.820 174.900 0.035 0.000 1.212 96 G CA 0.231 45.353 45.100 0.037 0.000 0.874 96 G HN 1.320 nan 8.290 nan 0.000 0.561 97 V N -0.082 119.848 119.914 0.027 0.000 2.626 97 V HA -0.088 4.032 4.120 0.000 0.000 0.252 97 V C 2.497 178.606 176.094 0.025 0.000 1.067 97 V CA 2.313 64.629 62.300 0.026 0.000 1.081 97 V CB -0.493 31.342 31.823 0.020 0.000 0.686 97 V HN 0.769 nan 8.190 nan 0.000 0.468 98 K N -0.203 120.211 120.400 0.022 0.000 2.296 98 K HA -0.035 4.285 4.320 0.000 0.000 0.200 98 K C 1.815 178.428 176.600 0.021 0.000 1.048 98 K CA 1.383 57.681 56.287 0.019 0.000 0.966 98 K CB -0.043 32.467 32.500 0.016 0.000 0.754 98 K HN 0.605 nan 8.250 nan 0.000 0.466 99 E N 1.130 121.345 120.200 0.026 0.000 2.318 99 E HA 0.036 4.386 4.350 0.000 0.000 0.193 99 E C 0.240 176.858 176.600 0.030 0.000 0.998 99 E CA -0.067 56.350 56.400 0.028 0.000 0.859 99 E CB -0.014 29.706 29.700 0.034 0.000 0.812 99 E HN 0.236 nan 8.360 nan 0.000 0.492 100 I N 3.870 124.461 120.570 0.034 0.000 2.996 100 I HA -0.077 4.093 4.170 0.000 0.000 0.310 100 I C -2.004 174.132 176.117 0.033 0.000 1.225 100 I CA -1.152 60.171 61.300 0.038 0.000 1.442 100 I CB -0.460 37.564 38.000 0.039 0.000 1.334 100 I HN -0.181 nan 8.210 nan 0.000 0.550 101 P HA 0.144 nan 4.420 nan 0.000 0.271 101 P C -0.962 176.355 177.300 0.028 0.000 1.233 101 P CA -0.262 62.857 63.100 0.031 0.000 0.789 101 P CB 0.488 32.213 31.700 0.042 0.000 0.951 102 R N 0.591 121.100 120.500 0.015 0.000 2.477 102 R HA 0.324 4.664 4.340 0.000 0.000 0.285 102 R C -1.019 175.274 176.300 -0.011 0.000 1.415 102 R CA -0.555 55.548 56.100 0.006 0.000 1.446 102 R CB -0.127 30.171 30.300 -0.004 0.000 1.110 102 R HN 0.113 nan 8.270 nan 0.000 0.590 103 V N 2.560 122.478 119.914 0.007 0.000 2.493 103 V HA -0.012 4.108 4.120 0.000 0.000 0.292 103 V C 1.185 177.209 176.094 -0.116 0.000 1.016 103 V CA -0.152 62.137 62.300 -0.017 0.000 1.097 103 V CB 0.250 32.118 31.823 0.076 0.000 0.947 103 V HN 0.777 nan 8.190 nan 0.000 0.479 104 R N 3.329 123.681 120.500 -0.246 0.000 3.516 104 R HA -0.198 4.142 4.340 0.000 0.000 0.271 104 R C 0.539 176.705 176.300 -0.224 0.000 1.098 104 R CA 0.789 56.651 56.100 -0.396 0.000 0.732 104 R CB -1.599 28.292 30.300 -0.683 0.000 1.152 104 R HN 0.812 nan 8.270 nan 0.000 0.455 105 R N -1.582 118.834 120.500 -0.139 0.000 3.079 105 R HA -0.206 4.134 4.340 0.000 0.000 0.254 105 R C 1.158 177.421 176.300 -0.061 0.000 0.900 105 R CA 1.558 57.605 56.100 -0.088 0.000 0.641 105 R CB -1.926 28.318 30.300 -0.094 0.000 1.307 105 R HN 1.148 nan 8.270 nan 0.000 0.477 106 G N -0.197 108.582 108.800 -0.035 0.000 2.451 106 G HA2 -0.404 3.556 3.960 0.000 0.000 0.253 106 G HA3 -0.404 3.556 3.960 0.000 0.000 0.253 106 G C 1.059 175.965 174.900 0.010 0.000 1.033 106 G CA 0.544 45.639 45.100 -0.007 0.000 0.633 106 G HN 0.428 nan 8.290 nan 0.000 0.537 107 L N 0.817 122.032 121.223 -0.013 0.000 2.201 107 L HA 0.270 4.610 4.340 0.000 0.000 0.212 107 L C 1.969 178.908 176.870 0.115 0.000 1.105 107 L CA 1.040 55.894 54.840 0.024 0.000 0.775 107 L CB -0.658 41.387 42.059 -0.023 0.000 0.913 107 L HN 0.496 nan 8.230 nan 0.000 0.440 108 G N -0.827 108.035 108.800 0.104 0.000 2.932 108 G HA2 0.602 4.562 3.960 0.000 0.000 0.283 108 G HA3 0.602 4.562 3.960 0.000 0.000 0.283 108 G C -1.297 173.746 174.900 0.239 0.000 1.336 108 G CA -0.429 44.831 45.100 0.267 0.000 1.056 108 G HN -0.069 nan 8.290 nan 0.000 0.522 109 I N -1.044 119.706 120.570 0.298 0.000 2.785 109 I HA 0.683 4.853 4.170 0.000 0.000 0.302 109 I C -0.741 175.474 176.117 0.164 0.000 1.069 109 I CA -1.437 59.992 61.300 0.215 0.000 1.045 109 I CB 2.342 40.499 38.000 0.262 0.000 1.236 109 I HN 0.590 nan 8.210 nan 0.000 0.429 110 A N 8.067 130.957 122.820 0.117 0.000 2.842 110 A HA 0.514 4.834 4.320 0.000 0.000 0.339 110 A C -0.320 177.305 177.584 0.068 0.000 1.177 110 A CA -0.509 51.582 52.037 0.090 0.000 0.797 110 A CB -0.199 18.853 19.000 0.086 0.000 1.094 110 A HN 0.610 nan 8.150 nan 0.000 0.474 111 I N 1.387 121.986 120.570 0.047 0.000 3.003 111 I HA 0.171 4.341 4.170 0.000 0.000 0.294 111 I C -0.135 176.011 176.117 0.048 0.000 1.237 111 I CA 0.559 61.879 61.300 0.033 0.000 1.417 111 I CB 0.394 38.386 38.000 -0.013 0.000 1.340 111 I HN 0.617 nan 8.210 nan 0.000 0.594 112 L N 2.489 123.751 121.223 0.064 0.000 2.847 112 L HA 0.362 4.702 4.340 0.000 0.000 0.261 112 L C -0.448 176.496 176.870 0.123 0.000 0.926 112 L CA -0.464 54.435 54.840 0.098 0.000 1.010 112 L CB 0.968 43.081 42.059 0.089 0.000 1.538 112 L HN 0.463 nan 8.230 nan 0.000 0.465 113 S N 1.409 117.219 115.700 0.184 0.000 2.569 113 S HA 0.672 5.142 4.470 0.000 0.000 0.274 113 S C 0.215 174.880 174.600 0.109 0.000 1.353 113 S CA 0.894 59.212 58.200 0.197 0.000 1.023 113 S CB 0.408 63.743 63.200 0.225 0.000 0.876 113 S HN 1.545 nan 8.310 nan 0.000 0.540 114 T N -0.402 114.201 114.554 0.081 0.000 2.769 114 T HA 0.364 4.714 4.350 0.000 0.000 0.306 114 T C 0.892 175.603 174.700 0.017 0.000 1.400 114 T CA -0.001 62.121 62.100 0.037 0.000 1.007 114 T CB 0.512 69.403 68.868 0.038 0.000 1.392 114 T HN 0.744 nan 8.240 nan 0.000 0.500 115 S N 0.337 116.034 115.700 -0.005 0.000 2.500 115 S HA 0.096 4.566 4.470 0.000 0.000 0.239 115 S C 0.751 175.352 174.600 0.002 0.000 0.989 115 S CA 0.498 58.691 58.200 -0.013 0.000 0.951 115 S CB -0.537 62.649 63.200 -0.024 0.000 0.759 115 S HN 0.703 nan 8.310 nan 0.000 0.523 116 K N 1.591 121.999 120.400 0.014 0.000 3.084 116 K HA 0.484 4.804 4.320 0.000 0.000 0.172 116 K C -0.007 176.612 176.600 0.032 0.000 1.078 116 K CA -0.039 56.259 56.287 0.020 0.000 0.875 116 K CB 0.767 33.276 32.500 0.016 0.000 1.064 116 K HN 0.394 nan 8.250 nan 0.000 0.597 117 G N 0.092 108.918 108.800 0.044 0.000 2.722 117 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 117 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 117 G C -0.270 174.674 174.900 0.074 0.000 1.282 117 G CA -1.108 44.028 45.100 0.060 0.000 0.817 117 G HN 0.119 nan 8.290 nan 0.000 0.605 118 V N 3.769 123.739 119.914 0.094 0.000 2.415 118 V HA 0.145 4.265 4.120 0.000 0.000 0.252 118 V C 1.703 177.832 176.094 0.058 0.000 1.043 118 V CA 0.550 62.906 62.300 0.092 0.000 1.149 118 V CB -1.090 30.770 31.823 0.063 0.000 1.143 118 V HN 0.574 nan 8.190 nan 0.000 0.478 119 L N 3.968 125.227 121.223 0.060 0.000 2.777 119 L HA 0.636 4.976 4.340 0.000 0.000 0.195 119 L C 0.934 177.836 176.870 0.053 0.000 1.190 119 L CA -0.263 54.608 54.840 0.052 0.000 0.933 119 L CB 0.649 42.737 42.059 0.048 0.000 1.758 119 L HN 0.653 nan 8.230 nan 0.000 0.515 120 T N -4.292 110.295 114.554 0.055 0.000 2.716 120 T HA 0.205 4.555 4.350 0.000 0.000 0.286 120 T C 0.282 175.017 174.700 0.060 0.000 1.052 120 T CA -0.198 61.939 62.100 0.062 0.000 1.024 120 T CB 1.376 70.288 68.868 0.074 0.000 1.349 120 T HN 0.648 nan 8.240 nan 0.000 0.525 121 D N 1.091 121.530 120.400 0.065 0.000 2.120 121 D HA -0.193 4.447 4.640 0.000 0.000 0.191 121 D C 1.916 178.245 176.300 0.047 0.000 0.994 121 D CA 1.415 55.449 54.000 0.056 0.000 0.838 121 D CB -0.614 40.222 40.800 0.059 0.000 0.976 121 D HN 0.642 nan 8.370 nan 0.000 0.447 122 R N 0.657 121.185 120.500 0.048 0.000 2.096 122 R HA -0.111 4.229 4.340 0.000 0.000 0.240 122 R C 2.602 178.924 176.300 0.036 0.000 1.139 122 R CA 1.677 57.800 56.100 0.039 0.000 0.952 122 R CB -0.308 30.015 30.300 0.039 0.000 0.854 122 R HN 0.459 nan 8.270 nan 0.000 0.436 123 E N 0.308 120.532 120.200 0.041 0.000 2.058 123 E HA -0.203 4.147 4.350 0.000 0.000 0.194 123 E C 2.084 178.705 176.600 0.035 0.000 0.997 123 E CA 1.296 57.719 56.400 0.038 0.000 0.801 123 E CB -0.130 29.595 29.700 0.043 0.000 0.746 123 E HN 0.396 nan 8.360 nan 0.000 0.450 124 A N 1.578 124.421 122.820 0.038 0.000 1.854 124 A HA -0.161 4.159 4.320 0.000 0.000 0.214 124 A C 2.128 179.730 177.584 0.030 0.000 1.192 124 A CA 1.324 53.382 52.037 0.035 0.000 0.611 124 A CB -0.487 18.537 19.000 0.041 0.000 0.832 124 A HN 0.072 nan 8.150 nan 0.000 0.442 125 R N -0.076 120.442 120.500 0.030 0.000 2.133 125 R HA -0.219 4.121 4.340 0.000 0.000 0.247 125 R C 2.236 178.548 176.300 0.021 0.000 1.151 125 R CA 2.139 58.254 56.100 0.025 0.000 0.971 125 R CB -0.204 30.111 30.300 0.026 0.000 0.866 125 R HN 0.591 nan 8.270 nan 0.000 0.447 126 K N -0.214 120.199 120.400 0.022 0.000 2.098 126 K HA -0.045 4.275 4.320 0.000 0.000 0.203 126 K C 1.894 178.504 176.600 0.018 0.000 1.051 126 K CA 0.471 56.769 56.287 0.019 0.000 0.957 126 K CB 0.048 32.560 32.500 0.019 0.000 0.738 126 K HN 0.139 nan 8.250 nan 0.000 0.447 127 L N 1.329 122.564 121.223 0.020 0.000 2.450 127 L HA -0.032 4.308 4.340 0.000 0.000 0.224 127 L C 0.729 177.609 176.870 0.016 0.000 1.149 127 L CA 2.047 56.898 54.840 0.019 0.000 0.816 127 L CB -1.239 40.833 42.059 0.022 0.000 0.932 127 L HN 0.676 nan 8.230 nan 0.000 0.449 128 G N 0.147 108.957 108.800 0.017 0.000 2.289 128 G HA2 -0.184 3.776 3.960 0.000 0.000 0.280 128 G HA3 -0.184 3.776 3.960 0.000 0.000 0.280 128 G C 0.096 175.004 174.900 0.014 0.000 1.089 128 G CA 0.543 45.652 45.100 0.015 0.000 0.939 128 G HN 0.553 nan 8.290 nan 0.000 0.499 129 V N -3.367 116.557 119.914 0.018 0.000 3.103 129 V HA 1.097 5.217 4.120 0.000 0.000 0.311 129 V C 0.583 176.691 176.094 0.023 0.000 1.322 129 V CA 0.136 62.446 62.300 0.017 0.000 1.063 129 V CB 1.631 33.463 31.823 0.015 0.000 1.090 129 V HN 1.621 nan 8.190 nan 0.000 0.462 130 G N -1.830 106.983 108.800 0.021 0.000 3.183 130 G HA2 0.991 4.951 3.960 0.000 0.000 0.247 130 G HA3 0.991 4.951 3.960 0.000 0.000 0.247 130 G C 0.007 174.927 174.900 0.033 0.000 1.211 130 G CA -0.285 44.835 45.100 0.033 0.000 0.835 130 G HN 2.384 nan 8.290 nan 0.000 0.604 131 G N -1.381 107.448 108.800 0.047 0.000 2.359 131 G HA2 0.301 4.261 3.960 0.000 0.000 0.303 131 G HA3 0.301 4.261 3.960 0.000 0.000 0.303 131 G C -0.933 174.055 174.900 0.146 0.000 1.293 131 G CA -0.098 45.030 45.100 0.047 0.000 0.964 131 G HN 0.754 nan 8.290 nan 0.000 0.531 132 E N 0.223 120.540 120.200 0.196 0.000 2.341 132 E HA 0.190 4.540 4.350 0.000 0.000 0.256 132 E C 0.697 177.417 176.600 0.199 0.000 1.125 132 E CA -0.419 56.195 56.400 0.356 0.000 0.939 132 E CB 0.192 30.126 29.700 0.390 0.000 0.991 132 E HN 0.536 nan 8.360 nan 0.000 0.458 133 L N 6.767 128.082 121.223 0.154 0.000 2.660 133 L HA -0.106 4.234 4.340 0.000 0.000 0.272 133 L C 0.813 177.735 176.870 0.085 0.000 1.194 133 L CA -0.303 54.595 54.840 0.097 0.000 0.945 133 L CB 0.298 42.396 42.059 0.066 0.000 1.212 133 L HN 0.805 nan 8.230 nan 0.000 0.490 134 I N 4.418 125.041 120.570 0.089 0.000 2.556 134 I HA -0.004 4.166 4.170 0.000 0.000 0.251 134 I C 0.900 177.038 176.117 0.035 0.000 1.105 134 I CA 0.901 62.253 61.300 0.087 0.000 1.436 134 I CB -0.330 37.735 38.000 0.108 0.000 1.139 134 I HN 0.811 nan 8.210 nan 0.000 0.438 135 C N -0.090 119.221 119.300 0.019 0.000 3.216 135 C HA 0.565 5.025 4.460 0.000 0.000 0.346 135 C C -1.065 173.933 174.990 0.013 0.000 1.384 135 C CA -0.959 58.056 59.018 -0.006 0.000 1.208 135 C CB 1.275 28.982 27.740 -0.055 0.000 1.483 135 C HN 0.506 nan 8.230 nan 0.000 0.453 136 E N 1.047 121.256 120.200 0.016 0.000 2.199 136 E HA 0.752 5.102 4.350 0.000 0.000 0.265 136 E C -1.343 175.281 176.600 0.040 0.000 0.882 136 E CA -0.680 55.778 56.400 0.097 0.000 0.759 136 E CB 2.042 31.872 29.700 0.216 0.000 1.148 136 E HN 0.794 nan 8.360 nan 0.000 0.412 137 V N 4.214 124.156 119.914 0.046 0.000 2.656 137 V HA 0.660 4.780 4.120 0.000 0.000 0.307 137 V C -0.413 175.729 176.094 0.080 0.000 1.051 137 V CA -0.628 61.550 62.300 -0.204 0.000 0.893 137 V CB 0.915 32.410 31.823 -0.546 0.000 0.999 137 V HN 0.899 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.256 121.300 -0.074 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.495 57.345 0.250 0.000 1.226 138 W CB 0.000 29.603 29.460 0.239 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535