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 2wrn_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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 2.478 123.691 121.223 -0.016 0.000 0.606 2 L HA -0.248 4.091 4.340 -0.000 0.000 0.356 2 L C 0.521 177.380 176.870 -0.019 0.000 1.005 2 L CA 1.546 56.374 54.840 -0.021 0.000 1.222 2 L CB -0.121 41.922 42.059 -0.027 0.000 0.015 2 L HN 0.842 nan 8.230 nan 0.000 0.100 3 T N -2.081 112.461 114.554 -0.021 0.000 3.232 3 T HA 0.113 4.463 4.350 -0.000 0.000 0.259 3 T C 0.241 174.930 174.700 -0.018 0.000 0.987 3 T CA 0.396 62.486 62.100 -0.017 0.000 1.096 3 T CB 0.299 69.158 68.868 -0.015 0.000 1.131 3 T HN 0.623 nan 8.240 nan 0.000 0.445 4 D N 2.932 123.317 120.400 -0.025 0.000 2.479 4 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 4 D C -2.046 174.229 176.300 -0.041 0.000 1.119 4 D CA -2.358 51.625 54.000 -0.028 0.000 0.922 4 D CB 1.703 42.484 40.800 -0.033 0.000 1.014 4 D HN -0.039 nan 8.370 nan 0.000 0.510 5 P HA -0.166 nan 4.420 nan 0.000 0.214 5 P C 1.535 178.785 177.300 -0.083 0.000 1.169 5 P CA 0.758 63.821 63.100 -0.061 0.000 0.908 5 P CB 0.440 32.111 31.700 -0.048 0.000 0.791 6 I N 0.210 120.735 120.570 -0.076 0.000 2.039 6 I HA -0.275 3.895 4.170 -0.000 0.000 0.233 6 I C 2.416 178.465 176.117 -0.113 0.000 1.040 6 I CA 2.091 63.324 61.300 -0.112 0.000 1.308 6 I CB -1.741 36.210 38.000 -0.081 0.000 1.035 6 I HN -0.132 nan 8.210 nan 0.000 0.392 7 A N -0.405 122.361 122.820 -0.090 0.000 2.093 7 A HA -0.330 3.990 4.320 -0.000 0.000 0.222 7 A C 1.985 179.512 177.584 -0.095 0.000 1.162 7 A CA 2.392 54.372 52.037 -0.095 0.000 0.655 7 A CB -1.130 17.824 19.000 -0.076 0.000 0.805 7 A HN 0.632 nan 8.150 nan 0.000 0.461 8 D N -1.382 118.966 120.400 -0.086 0.000 2.137 8 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 8 D C 1.919 178.162 176.300 -0.095 0.000 0.970 8 D CA 1.394 55.346 54.000 -0.080 0.000 0.837 8 D CB -0.213 40.544 40.800 -0.071 0.000 0.981 8 D HN 0.425 nan 8.370 nan 0.000 0.475 9 M N -0.008 119.524 119.600 -0.114 0.000 2.066 9 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 9 M C 2.097 178.314 176.300 -0.138 0.000 1.074 9 M CA 1.334 56.554 55.300 -0.133 0.000 1.114 9 M CB -0.267 32.231 32.600 -0.170 0.000 1.306 9 M HN 0.138 nan 8.290 nan 0.000 0.411 10 L N -0.272 120.859 121.223 -0.153 0.000 2.103 10 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 10 L C 2.246 179.027 176.870 -0.148 0.000 1.080 10 L CA 2.019 56.760 54.840 -0.165 0.000 0.764 10 L CB -1.120 40.837 42.059 -0.170 0.000 0.890 10 L HN 0.462 nan 8.230 nan 0.000 0.435 11 T N -1.606 112.873 114.554 -0.125 0.000 2.937 11 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 11 T C 1.914 176.558 174.700 -0.094 0.000 1.051 11 T CA 0.390 62.424 62.100 -0.110 0.000 1.141 11 T CB -0.075 68.738 68.868 -0.093 0.000 0.879 11 T HN 0.251 nan 8.240 nan 0.000 0.459 12 R N 0.693 121.141 120.500 -0.086 0.000 2.211 12 R HA -0.064 4.276 4.340 -0.000 0.000 0.240 12 R C 1.937 178.193 176.300 -0.074 0.000 1.144 12 R CA 0.905 56.964 56.100 -0.069 0.000 0.992 12 R CB -0.461 29.803 30.300 -0.061 0.000 0.869 12 R HN 0.373 nan 8.270 nan 0.000 0.462 13 I N 0.265 120.778 120.570 -0.095 0.000 2.185 13 I HA -0.166 4.004 4.170 -0.000 0.000 0.235 13 I C 2.463 178.521 176.117 -0.099 0.000 1.069 13 I CA 0.902 62.143 61.300 -0.099 0.000 1.354 13 I CB -1.253 36.673 38.000 -0.122 0.000 1.093 13 I HN 0.088 nan 8.210 nan 0.000 0.411 14 R N 0.984 121.415 120.500 -0.116 0.000 2.189 14 R HA -0.263 4.077 4.340 -0.000 0.000 0.252 14 R C 2.074 178.315 176.300 -0.099 0.000 1.134 14 R CA 2.240 58.270 56.100 -0.116 0.000 0.954 14 R CB -0.376 29.847 30.300 -0.128 0.000 0.890 14 R HN 0.519 nan 8.270 nan 0.000 0.443 15 N N 0.083 118.731 118.700 -0.087 0.000 2.025 15 N HA -0.198 4.542 4.740 -0.000 0.000 0.194 15 N C 1.805 177.271 175.510 -0.073 0.000 1.044 15 N CA 1.566 54.571 53.050 -0.075 0.000 0.851 15 N CB -0.570 37.881 38.487 -0.060 0.000 1.036 15 N HN 0.280 nan 8.380 nan 0.000 0.422 16 A N 1.200 123.985 122.820 -0.058 0.000 1.903 16 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 16 A C 2.530 180.099 177.584 -0.026 0.000 1.191 16 A CA 3.092 55.109 52.037 -0.033 0.000 0.638 16 A CB -1.487 17.498 19.000 -0.025 0.000 0.823 16 A HN 0.617 nan 8.150 nan 0.000 0.451 17 T N -2.617 111.901 114.554 -0.059 0.000 2.674 17 T HA -0.218 4.132 4.350 -0.000 0.000 0.265 17 T C 1.943 176.514 174.700 -0.215 0.000 1.039 17 T CA 1.536 63.597 62.100 -0.066 0.000 1.150 17 T CB -0.382 68.418 68.868 -0.114 0.000 0.864 17 T HN 0.316 nan 8.240 nan 0.000 0.427 18 R N 1.557 121.912 120.500 -0.241 0.000 2.140 18 R HA -0.073 4.267 4.340 -0.000 0.000 0.250 18 R C 1.702 177.668 176.300 -0.557 0.000 1.150 18 R CA 1.546 57.435 56.100 -0.350 0.000 0.966 18 R CB -1.209 28.982 30.300 -0.182 0.000 0.869 18 R HN 0.648 nan 8.270 nan 0.000 0.445 19 V N -2.211 117.504 119.914 -0.331 0.000 2.615 19 V HA 0.247 4.367 4.120 -0.000 0.000 0.308 19 V C -0.690 175.342 176.094 -0.104 0.000 1.257 19 V CA -1.127 61.039 62.300 -0.224 0.000 1.454 19 V CB -1.060 30.715 31.823 -0.080 0.000 1.537 19 V HN 0.256 nan 8.190 nan 0.000 0.566 20 Y N 0.246 120.626 120.300 0.135 0.000 3.093 20 Y HA -0.251 4.298 4.550 -0.000 0.000 0.232 20 Y C 1.133 177.085 175.900 0.085 0.000 0.963 20 Y CA 1.052 59.259 58.100 0.179 0.000 0.735 20 Y CB -0.948 37.395 38.460 -0.195 0.000 1.008 20 Y HN 0.704 nan 8.280 nan 0.000 0.396 21 K N 1.777 122.339 120.400 0.269 0.000 2.234 21 K HA 0.088 4.408 4.320 -0.000 0.000 0.282 21 K C 1.266 178.010 176.600 0.240 0.000 1.039 21 K CA -0.327 56.065 56.287 0.175 0.000 0.928 21 K CB 0.960 33.519 32.500 0.097 0.000 1.039 21 K HN 0.415 nan 8.250 nan 0.000 0.470 22 E N 2.497 122.790 120.200 0.156 0.000 2.132 22 E HA -0.276 4.074 4.350 -0.000 0.000 0.218 22 E C -0.403 176.334 176.600 0.229 0.000 1.058 22 E CA 2.108 58.614 56.400 0.178 0.000 0.882 22 E CB 0.035 29.810 29.700 0.125 0.000 0.774 22 E HN 0.548 nan 8.360 nan 0.000 0.467 23 S N -2.527 113.256 115.700 0.138 0.000 2.578 23 S HA 0.393 4.863 4.470 -0.000 0.000 0.285 23 S C -0.649 173.941 174.600 -0.017 0.000 1.126 23 S CA -0.259 57.968 58.200 0.045 0.000 0.878 23 S CB 1.274 64.439 63.200 -0.058 0.000 1.091 23 S HN 0.171 nan 8.310 nan 0.000 0.450 24 T N 2.132 116.658 114.554 -0.046 0.000 2.919 24 T HA 0.718 5.067 4.350 -0.000 0.000 0.282 24 T C -0.581 174.076 174.700 -0.071 0.000 1.020 24 T CA -0.165 61.909 62.100 -0.043 0.000 0.994 24 T CB 1.071 69.922 68.868 -0.028 0.000 1.180 24 T HN 0.784 nan 8.240 nan 0.000 0.566 25 D N -0.441 119.941 120.400 -0.030 0.000 2.489 25 D HA 0.734 5.374 4.640 -0.000 0.000 0.232 25 D C -0.743 175.591 176.300 0.056 0.000 1.230 25 D CA -0.149 53.859 54.000 0.013 0.000 1.101 25 D CB 0.581 41.404 40.800 0.038 0.000 1.198 25 D HN 0.492 nan 8.370 nan 0.000 0.611 26 V N -0.566 119.470 119.914 0.204 0.000 2.540 26 V HA 0.160 4.280 4.120 -0.000 0.000 0.268 26 V C -2.967 173.043 176.094 -0.140 0.000 1.799 26 V CA -1.222 61.112 62.300 0.057 0.000 0.802 26 V CB 1.163 32.948 31.823 -0.064 0.000 1.348 26 V HN 0.245 nan 8.190 nan 0.000 0.417 27 P HA 0.451 nan 4.420 nan 0.000 0.269 27 P C -0.884 176.159 177.300 -0.428 0.000 1.211 27 P CA 0.712 63.305 63.100 -0.846 0.000 0.781 27 P CB 0.517 31.906 31.700 -0.518 0.000 0.877 28 A N 1.200 123.813 122.820 -0.346 0.000 2.330 28 A HA 0.651 4.971 4.320 -0.000 0.000 0.327 28 A C -0.440 177.071 177.584 -0.123 0.000 1.155 28 A CA -0.272 51.663 52.037 -0.170 0.000 0.803 28 A CB 0.838 19.791 19.000 -0.079 0.000 1.208 28 A HN 0.397 nan 8.150 nan 0.000 0.477 29 S N 1.387 117.026 115.700 -0.101 0.000 2.614 29 S HA 0.355 4.825 4.470 -0.000 0.000 0.275 29 S C 0.911 175.494 174.600 -0.029 0.000 1.161 29 S CA -0.596 57.572 58.200 -0.054 0.000 0.969 29 S CB 1.249 64.421 63.200 -0.046 0.000 1.059 29 S HN 0.842 nan 8.310 nan 0.000 0.482 30 R N 2.287 122.801 120.500 0.022 0.000 2.133 30 R HA -0.175 4.165 4.340 -0.000 0.000 0.245 30 R C 1.766 178.116 176.300 0.083 0.000 1.137 30 R CA 2.513 58.644 56.100 0.051 0.000 0.947 30 R CB -0.606 29.733 30.300 0.066 0.000 0.865 30 R HN 0.744 nan 8.270 nan 0.000 0.437 31 F N 1.496 121.424 119.950 -0.038 0.000 2.234 31 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 31 F C 2.008 177.768 175.800 -0.067 0.000 1.087 31 F CA 1.364 59.338 58.000 -0.044 0.000 1.340 31 F CB -0.253 38.721 39.000 -0.044 0.000 1.031 31 F HN -0.072 nan 8.300 nan 0.000 0.500 32 K N 0.523 120.721 120.400 -0.337 0.000 2.032 32 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 32 K C 2.092 178.445 176.600 -0.412 0.000 1.048 32 K CA 1.955 57.954 56.287 -0.480 0.000 0.927 32 K CB -0.223 32.102 32.500 -0.292 0.000 0.712 32 K HN 0.382 nan 8.250 nan 0.000 0.441 33 E N 0.278 120.313 120.200 -0.274 0.000 2.048 33 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 33 E C 1.833 178.278 176.600 -0.258 0.000 1.021 33 E CA 1.666 57.890 56.400 -0.292 0.000 0.825 33 E CB -0.090 29.559 29.700 -0.084 0.000 0.756 33 E HN 0.281 nan 8.360 nan 0.000 0.454 34 E N 0.730 120.847 120.200 -0.139 0.000 2.132 34 E HA -0.276 4.074 4.350 -0.000 0.000 0.218 34 E C 2.134 178.651 176.600 -0.138 0.000 1.058 34 E CA 1.262 57.620 56.400 -0.070 0.000 0.882 34 E CB -0.778 28.930 29.700 0.013 0.000 0.774 34 E HN 0.306 nan 8.360 nan 0.000 0.467 35 I N 1.097 121.502 120.570 -0.274 0.000 2.064 35 I HA -0.332 3.838 4.170 -0.000 0.000 0.234 35 I C 2.782 178.776 176.117 -0.204 0.000 1.019 35 I CA 1.480 62.622 61.300 -0.264 0.000 1.301 35 I CB -1.506 36.272 38.000 -0.370 0.000 1.017 35 I HN 0.117 nan 8.210 nan 0.000 0.392 36 L N -0.007 121.041 121.223 -0.291 0.000 1.997 36 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 36 L C 2.673 179.479 176.870 -0.107 0.000 1.074 36 L CA 1.811 56.470 54.840 -0.301 0.000 0.763 36 L CB -0.859 40.791 42.059 -0.681 0.000 0.890 36 L HN 0.326 nan 8.230 nan 0.000 0.434 37 R N 0.538 121.003 120.500 -0.059 0.000 2.417 37 R HA -0.169 4.171 4.340 -0.000 0.000 0.220 37 R C 1.688 178.056 176.300 0.114 0.000 1.128 37 R CA 1.138 57.345 56.100 0.178 0.000 1.048 37 R CB -0.174 30.226 30.300 0.167 0.000 0.835 37 R HN 0.517 nan 8.270 nan 0.000 0.483 38 I N -0.901 119.701 120.570 0.053 0.000 3.883 38 I HA -0.115 4.055 4.170 -0.000 0.000 0.305 38 I C 1.568 177.748 176.117 0.105 0.000 1.247 38 I CA -0.260 61.079 61.300 0.065 0.000 1.350 38 I CB -0.013 38.002 38.000 0.025 0.000 1.194 38 I HN 0.024 nan 8.210 nan 0.000 0.441 39 L N 1.509 122.780 121.223 0.079 0.000 1.937 39 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 39 L C 2.953 179.974 176.870 0.252 0.000 1.077 39 L CA 2.562 57.499 54.840 0.160 0.000 0.758 39 L CB -1.767 40.324 42.059 0.053 0.000 0.888 39 L HN 0.217 nan 8.230 nan 0.000 0.433 40 A N -0.301 122.638 122.820 0.197 0.000 1.927 40 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 40 A C 2.496 180.168 177.584 0.146 0.000 1.185 40 A CA 2.150 54.294 52.037 0.179 0.000 0.639 40 A CB -0.706 18.411 19.000 0.194 0.000 0.820 40 A HN 0.447 nan 8.150 nan 0.000 0.451 41 R N -0.179 120.409 120.500 0.147 0.000 2.097 41 R HA -0.176 4.163 4.340 -0.000 0.000 0.236 41 R C 0.878 177.243 176.300 0.108 0.000 1.135 41 R CA 1.844 58.012 56.100 0.114 0.000 0.934 41 R CB -0.304 30.061 30.300 0.109 0.000 0.846 41 R HN 0.436 nan 8.270 nan 0.000 0.431 42 E N 0.078 120.371 120.200 0.155 0.000 2.365 42 E HA 0.062 4.412 4.350 -0.000 0.000 0.188 42 E C 0.097 176.754 176.600 0.094 0.000 1.102 42 E CA 0.685 57.182 56.400 0.161 0.000 0.927 42 E CB -0.019 29.847 29.700 0.277 0.000 1.073 42 E HN 0.618 nan 8.360 nan 0.000 0.467 43 G N 1.081 109.925 108.800 0.073 0.000 2.342 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 43 G C 0.066 174.882 174.900 -0.140 0.000 0.922 43 G CA 0.069 45.159 45.100 -0.017 0.000 1.342 43 G HN 0.341 nan 8.290 nan 0.000 0.430 44 F N -0.017 119.958 119.950 0.043 0.000 2.876 44 F HA 0.359 4.886 4.527 -0.000 0.000 0.344 44 F C 1.425 177.229 175.800 0.006 0.000 1.029 44 F CA 0.479 58.498 58.000 0.031 0.000 1.154 44 F CB 0.420 39.435 39.000 0.025 0.000 1.040 44 F HN 0.463 nan 8.300 nan 0.000 0.576 45 I N -2.987 117.696 120.570 0.189 0.000 3.466 45 I HA 0.385 4.555 4.170 -0.000 0.000 0.311 45 I C 0.450 176.642 176.117 0.126 0.000 1.155 45 I CA -1.004 60.374 61.300 0.131 0.000 0.959 45 I CB 1.738 39.821 38.000 0.138 0.000 1.332 45 I HN -0.344 nan 8.210 nan 0.000 0.483 46 K N 0.459 120.950 120.400 0.152 0.000 2.323 46 K HA 0.481 4.800 4.320 -0.000 0.000 0.197 46 K C 0.526 177.223 176.600 0.162 0.000 1.043 46 K CA 0.541 56.912 56.287 0.140 0.000 0.997 46 K CB 0.648 33.236 32.500 0.147 0.000 0.807 46 K HN 0.927 nan 8.250 nan 0.000 0.497 47 G N 0.167 109.117 108.800 0.249 0.000 2.340 47 G HA2 0.083 4.043 3.960 -0.000 0.000 0.282 47 G HA3 0.083 4.043 3.960 -0.000 0.000 0.282 47 G C -1.855 173.317 174.900 0.454 0.000 1.312 47 G CA -0.689 44.580 45.100 0.282 0.000 0.942 47 G HN 0.158 nan 8.290 nan 0.000 0.495 48 Y N -1.700 118.732 120.300 0.221 0.000 2.840 48 Y HA 0.858 5.408 4.550 -0.000 0.000 0.324 48 Y C -0.889 175.130 175.900 0.199 0.000 1.378 48 Y CA -0.476 57.738 58.100 0.189 0.000 1.077 48 Y CB 1.442 39.931 38.460 0.048 0.000 1.361 48 Y HN 1.085 nan 8.280 nan 0.000 0.459 49 E N 0.713 121.074 120.200 0.269 0.000 2.406 49 E HA 0.252 4.602 4.350 -0.000 0.000 0.297 49 E C -1.579 175.137 176.600 0.193 0.000 0.917 49 E CA -1.032 55.444 56.400 0.126 0.000 0.795 49 E CB 1.594 31.378 29.700 0.141 0.000 1.285 49 E HN 0.870 nan 8.360 nan 0.000 0.400 50 R N 2.533 123.138 120.500 0.176 0.000 2.523 50 R HA 0.135 4.475 4.340 -0.000 0.000 0.281 50 R C -0.046 176.324 176.300 0.117 0.000 0.969 50 R CA 0.603 56.795 56.100 0.154 0.000 1.093 50 R CB 0.283 30.654 30.300 0.117 0.000 0.917 50 R HN 0.518 nan 8.270 nan 0.000 0.408 51 V N -0.205 119.780 119.914 0.117 0.000 3.087 51 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 51 V C -1.064 175.090 176.094 0.100 0.000 1.333 51 V CA -0.904 61.454 62.300 0.097 0.000 1.054 51 V CB 2.188 34.064 31.823 0.087 0.000 1.123 51 V HN 0.732 nan 8.190 nan 0.000 0.473 52 D N -0.960 119.483 120.400 0.073 0.000 2.934 52 D HA 0.731 5.371 4.640 -0.000 0.000 0.230 52 D C -1.485 174.823 176.300 0.013 0.000 1.204 52 D CA -0.084 53.958 54.000 0.070 0.000 0.873 52 D CB 2.326 43.156 40.800 0.051 0.000 1.645 52 D HN 0.608 nan 8.370 nan 0.000 0.502 53 V N 2.697 122.618 119.914 0.011 0.000 2.385 53 V HA 0.241 4.361 4.120 -0.000 0.000 0.277 53 V C -1.016 175.062 176.094 -0.026 0.000 1.012 53 V CA -0.953 61.281 62.300 -0.111 0.000 0.832 53 V CB 1.133 32.684 31.823 -0.454 0.000 1.028 53 V HN 0.730 nan 8.190 nan 0.000 0.436 54 D N 4.286 124.676 120.400 -0.018 0.000 2.904 54 D HA -0.104 4.536 4.640 -0.000 0.000 0.231 54 D C 1.334 177.654 176.300 0.034 0.000 1.185 54 D CA 1.799 55.801 54.000 0.004 0.000 0.783 54 D CB -0.993 39.804 40.800 -0.004 0.000 0.961 54 D HN 1.208 nan 8.370 nan 0.000 0.409 55 G N 0.638 109.460 108.800 0.038 0.000 4.148 55 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.221 55 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.221 55 G C 0.299 175.243 174.900 0.075 0.000 1.373 55 G CA 0.392 45.521 45.100 0.047 0.000 0.940 55 G HN 0.616 nan 8.290 nan 0.000 0.610 56 K N 3.371 123.833 120.400 0.103 0.000 2.366 56 K HA 0.248 4.568 4.320 -0.000 0.000 0.272 56 K C -2.314 174.422 176.600 0.226 0.000 1.151 56 K CA -0.037 56.340 56.287 0.151 0.000 1.173 56 K CB 0.370 33.000 32.500 0.217 0.000 0.853 56 K HN 0.388 nan 8.250 nan 0.000 0.473 57 P HA -0.035 nan 4.420 nan 0.000 0.270 57 P C -1.077 176.307 177.300 0.141 0.000 1.242 57 P CA 0.326 63.506 63.100 0.134 0.000 0.768 57 P CB 0.342 32.081 31.700 0.065 0.000 0.820 58 Y N 2.398 122.699 120.300 0.001 0.000 2.618 58 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 58 Y C 0.868 176.765 175.900 -0.005 0.000 1.168 58 Y CA -0.883 57.209 58.100 -0.012 0.000 1.269 58 Y CB 1.178 39.627 38.460 -0.019 0.000 1.388 58 Y HN 0.200 nan 8.280 nan 0.000 0.528 59 L N 0.971 122.272 121.223 0.130 0.000 2.323 59 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 59 L C -0.827 176.079 176.870 0.059 0.000 1.012 59 L CA -1.067 53.815 54.840 0.069 0.000 0.820 59 L CB 2.303 44.329 42.059 -0.054 0.000 1.334 59 L HN 0.503 nan 8.230 nan 0.000 0.427 60 R N 1.540 122.063 120.500 0.037 0.000 2.502 60 R HA 0.552 4.892 4.340 -0.000 0.000 0.298 60 R C -1.948 174.248 176.300 -0.174 0.000 1.018 60 R CA -0.512 55.529 56.100 -0.098 0.000 0.899 60 R CB 1.777 31.977 30.300 -0.167 0.000 1.181 60 R HN 0.377 nan 8.270 nan 0.000 0.444 61 V N 5.155 124.954 119.914 -0.192 0.000 2.432 61 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 61 V C -0.652 175.304 176.094 -0.229 0.000 1.043 61 V CA -0.496 61.727 62.300 -0.128 0.000 0.925 61 V CB 1.008 32.785 31.823 -0.077 0.000 0.985 61 V HN 0.634 nan 8.190 nan 0.000 0.466 62 Y N 4.761 125.123 120.300 0.103 0.000 2.751 62 Y HA 0.342 4.892 4.550 -0.000 0.000 0.333 62 Y C 0.499 176.448 175.900 0.081 0.000 1.122 62 Y CA -0.880 57.276 58.100 0.092 0.000 1.367 62 Y CB 0.177 38.688 38.460 0.086 0.000 1.242 62 Y HN 0.384 nan 8.280 nan 0.000 0.505 63 L N 3.053 124.365 121.223 0.149 0.000 2.536 63 L HA -0.051 4.288 4.340 -0.000 0.000 0.294 63 L C 0.398 177.297 176.870 0.048 0.000 1.257 63 L CA 0.808 55.673 54.840 0.041 0.000 0.850 63 L CB 0.213 42.289 42.059 0.029 0.000 1.105 63 L HN 0.569 nan 8.230 nan 0.000 0.517 64 K N 0.915 121.184 120.400 -0.219 0.000 2.444 64 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 64 K C -1.499 174.790 176.600 -0.519 0.000 0.993 64 K CA -0.495 55.722 56.287 -0.115 0.000 0.847 64 K CB 2.108 34.606 32.500 -0.003 0.000 1.340 64 K HN 0.327 nan 8.250 nan 0.000 0.446 65 Y N -1.227 119.112 120.300 0.065 0.000 3.059 65 Y HA 0.485 5.035 4.550 -0.000 0.000 0.301 65 Y C 0.622 176.529 175.900 0.012 0.000 1.677 65 Y CA -0.646 57.484 58.100 0.050 0.000 1.079 65 Y CB 0.613 39.099 38.460 0.043 0.000 1.534 65 Y HN 0.724 nan 8.280 nan 0.000 0.473 66 G N -0.216 108.696 108.800 0.186 0.000 3.008 66 G HA2 0.644 4.604 3.960 -0.000 0.000 0.181 66 G HA3 0.644 4.604 3.960 -0.000 0.000 0.181 66 G C -2.622 172.305 174.900 0.044 0.000 1.309 66 G CA -1.347 43.801 45.100 0.080 0.000 1.009 66 G HN 0.365 nan 8.290 nan 0.000 0.584 67 P HA 0.356 nan 4.420 nan 0.000 0.283 67 P C -0.411 176.863 177.300 -0.043 0.000 1.271 67 P CA -0.668 62.425 63.100 -0.011 0.000 0.841 67 P CB 1.871 33.567 31.700 -0.005 0.000 1.122 68 R N 0.692 121.157 120.500 -0.058 0.000 2.893 68 R HA 0.219 4.559 4.340 -0.000 0.000 0.279 68 R C 0.205 176.472 176.300 -0.054 0.000 1.076 68 R CA 0.132 56.184 56.100 -0.080 0.000 1.203 68 R CB 0.454 30.711 30.300 -0.073 0.000 1.137 68 R HN 0.497 nan 8.270 nan 0.000 0.541 69 R N -0.042 120.426 120.500 -0.053 0.000 2.817 69 R HA 0.243 4.583 4.340 -0.000 0.000 0.268 69 R C -0.694 175.592 176.300 -0.024 0.000 1.027 69 R CA -1.031 55.050 56.100 -0.031 0.000 0.928 69 R CB 1.501 31.787 30.300 -0.023 0.000 1.228 69 R HN 0.580 nan 8.270 nan 0.000 0.469 70 Q N 0.133 119.925 119.800 -0.013 0.000 2.189 70 Q HA 0.401 4.741 4.340 -0.000 0.000 0.193 70 Q C 0.529 176.526 176.000 -0.005 0.000 1.034 70 Q CA -0.239 55.558 55.803 -0.009 0.000 1.062 70 Q CB 0.488 29.223 28.738 -0.005 0.000 1.118 70 Q HN 0.815 nan 8.270 nan 0.000 0.569 71 G N 0.712 109.510 108.800 -0.003 0.000 2.992 71 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.340 71 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.340 71 G C -2.407 172.494 174.900 0.001 0.000 1.539 71 G CA -0.782 44.319 45.100 0.001 0.000 0.997 71 G HN 0.437 nan 8.290 nan 0.000 0.561 72 P HA 0.219 nan 4.420 nan 0.000 0.269 72 P C 0.326 177.632 177.300 0.009 0.000 1.200 72 P CA 1.432 64.536 63.100 0.007 0.000 0.779 72 P CB 0.248 31.953 31.700 0.010 0.000 0.841 73 D N 1.250 121.657 120.400 0.011 0.000 3.278 73 D HA -0.122 4.517 4.640 -0.000 0.000 0.233 73 D C -1.434 174.867 176.300 0.002 0.000 1.149 73 D CA 0.271 54.282 54.000 0.017 0.000 0.957 73 D CB -0.466 40.353 40.800 0.032 0.000 0.913 73 D HN 0.245 nan 8.370 nan 0.000 0.409 74 P HA -0.088 nan 4.420 nan 0.000 0.231 74 P C 0.379 177.629 177.300 -0.082 0.000 1.168 74 P CA 0.084 63.159 63.100 -0.041 0.000 0.779 74 P CB 0.173 31.846 31.700 -0.045 0.000 0.844 75 R N 1.816 122.264 120.500 -0.086 0.000 2.474 75 R HA -0.036 4.304 4.340 -0.000 0.000 0.290 75 R C -1.492 174.686 176.300 -0.205 0.000 0.918 75 R CA -0.477 55.498 56.100 -0.208 0.000 1.130 75 R CB -0.510 29.783 30.300 -0.011 0.000 0.881 75 R HN 0.307 nan 8.270 nan 0.000 0.416 76 P HA -0.084 nan 4.420 nan 0.000 0.310 76 P C -0.646 176.631 177.300 -0.039 0.000 1.309 76 P CA 0.083 63.081 63.100 -0.169 0.000 0.753 76 P CB 0.424 32.009 31.700 -0.192 0.000 1.491 77 E N -1.166 119.053 120.200 0.031 0.000 2.263 77 E HA 0.235 4.585 4.350 -0.000 0.000 0.264 77 E C -0.666 175.991 176.600 0.096 0.000 0.923 77 E CA -0.760 55.684 56.400 0.075 0.000 0.802 77 E CB 1.228 30.955 29.700 0.046 0.000 1.228 77 E HN 0.233 nan 8.360 nan 0.000 0.417 78 Q N 1.608 121.418 119.800 0.017 0.000 2.226 78 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 78 Q C 0.667 176.498 176.000 -0.281 0.000 0.962 78 Q CA -0.585 55.184 55.803 -0.057 0.000 0.887 78 Q CB 2.220 30.935 28.738 -0.037 0.000 1.282 78 Q HN 0.540 nan 8.270 nan 0.000 0.449 79 V N 1.093 120.926 119.914 -0.133 0.000 2.591 79 V HA -0.057 4.063 4.120 -0.000 0.000 0.249 79 V C 0.990 177.211 176.094 0.211 0.000 1.053 79 V CA 1.162 63.459 62.300 -0.007 0.000 1.068 79 V CB -0.004 31.830 31.823 0.019 0.000 0.689 79 V HN 0.601 nan 8.190 nan 0.000 0.462 80 I N 0.769 121.416 120.570 0.128 0.000 2.316 80 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 80 I C 0.910 177.094 176.117 0.112 0.000 1.107 80 I CA -0.287 61.153 61.300 0.233 0.000 1.219 80 I CB 0.679 38.721 38.000 0.070 0.000 1.455 80 I HN 0.254 nan 8.210 nan 0.000 0.498 81 H N 1.971 121.082 119.070 0.068 0.000 2.497 81 H HA 0.202 4.758 4.556 -0.000 0.000 0.282 81 H C 0.233 175.379 175.328 -0.303 0.000 1.003 81 H CA 0.521 56.557 56.048 -0.019 0.000 1.307 81 H CB -0.157 29.730 29.762 0.207 0.000 1.437 81 H HN 0.466 nan 8.280 nan 0.000 0.544 82 H N -0.817 117.939 119.070 -0.522 0.000 2.946 82 H HA 0.552 5.108 4.556 -0.000 0.000 0.365 82 H C -1.480 173.538 175.328 -0.517 0.000 1.197 82 H CA -1.719 53.822 56.048 -0.845 0.000 1.131 82 H CB 1.960 30.519 29.762 -2.004 0.000 1.849 82 H HN 0.083 nan 8.280 nan 0.000 0.555 83 I N 1.779 121.921 120.570 -0.713 0.000 2.786 83 I HA 0.195 4.365 4.170 -0.000 0.000 0.277 83 I C -2.026 173.801 176.117 -0.483 0.000 1.589 83 I CA 0.070 61.077 61.300 -0.489 0.000 1.212 83 I CB 0.152 37.946 38.000 -0.343 0.000 1.607 83 I HN 0.680 nan 8.210 nan 0.000 0.409 84 R N 5.609 125.858 120.500 -0.418 0.000 2.604 84 R HA 0.647 4.987 4.340 -0.000 0.000 0.281 84 R C -1.077 175.107 176.300 -0.193 0.000 1.020 84 R CA -1.015 54.904 56.100 -0.302 0.000 0.899 84 R CB 1.766 31.872 30.300 -0.322 0.000 1.205 84 R HN 0.686 nan 8.270 nan 0.000 0.450 85 R N 4.370 124.781 120.500 -0.148 0.000 2.401 85 R HA 0.115 4.455 4.340 -0.000 0.000 0.299 85 R C 0.680 176.931 176.300 -0.081 0.000 1.064 85 R CA -0.012 56.024 56.100 -0.107 0.000 1.000 85 R CB 0.449 30.696 30.300 -0.089 0.000 0.973 85 R HN 0.578 nan 8.270 nan 0.000 0.438 86 I N 1.551 122.081 120.570 -0.066 0.000 2.956 86 I HA -0.021 4.149 4.170 -0.000 0.000 0.233 86 I C 0.721 176.817 176.117 -0.036 0.000 1.054 86 I CA 0.630 61.905 61.300 -0.043 0.000 1.456 86 I CB -1.098 36.882 38.000 -0.034 0.000 1.297 86 I HN 0.566 nan 8.210 nan 0.000 0.448 87 S N 3.114 118.785 115.700 -0.048 0.000 2.457 87 S HA 0.061 4.530 4.470 -0.000 0.000 0.294 87 S C 0.052 174.631 174.600 -0.035 0.000 1.201 87 S CA -0.183 57.988 58.200 -0.048 0.000 1.112 87 S CB -0.570 62.559 63.200 -0.119 0.000 1.018 87 S HN 0.161 nan 8.310 nan 0.000 0.511 88 K N 5.634 126.025 120.400 -0.014 0.000 2.168 88 K HA 0.431 4.751 4.320 -0.000 0.000 0.239 88 K C -1.735 174.869 176.600 0.006 0.000 0.999 88 K CA -2.299 53.981 56.287 -0.011 0.000 0.900 88 K CB 0.617 33.110 32.500 -0.012 0.000 1.111 88 K HN 0.268 nan 8.250 nan 0.000 0.452 89 P HA -0.075 nan 4.420 nan 0.000 0.227 89 P C 0.942 178.254 177.300 0.020 0.000 1.161 89 P CA 0.973 64.085 63.100 0.018 0.000 0.788 89 P CB 0.108 31.814 31.700 0.010 0.000 0.822 90 G N -0.229 108.578 108.800 0.012 0.000 2.679 90 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 90 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 90 G C 1.050 175.960 174.900 0.017 0.000 1.137 90 G CA -0.072 45.034 45.100 0.011 0.000 0.787 90 G HN 0.275 nan 8.290 nan 0.000 0.534 91 R N 0.125 120.641 120.500 0.027 0.000 3.124 91 R HA 0.089 4.429 4.340 -0.000 0.000 0.212 91 R C -0.560 175.778 176.300 0.064 0.000 1.677 91 R CA -0.718 55.405 56.100 0.038 0.000 1.186 91 R CB 0.169 30.485 30.300 0.026 0.000 1.571 91 R HN 0.025 nan 8.270 nan 0.000 0.583 92 R N 1.224 121.789 120.500 0.107 0.000 2.538 92 R HA 0.133 4.473 4.340 -0.000 0.000 0.282 92 R C -0.233 176.233 176.300 0.277 0.000 1.009 92 R CA -0.022 56.204 56.100 0.209 0.000 1.063 92 R CB 0.555 31.082 30.300 0.377 0.000 0.945 92 R HN 0.097 nan 8.270 nan 0.000 0.414 93 V N 5.053 125.071 119.914 0.173 0.000 2.443 93 V HA 0.349 4.468 4.120 -0.000 0.000 0.293 93 V C -1.027 175.112 176.094 0.075 0.000 1.021 93 V CA -0.880 61.526 62.300 0.178 0.000 0.848 93 V CB 0.981 32.836 31.823 0.054 0.000 0.998 93 V HN 0.513 nan 8.190 nan 0.000 0.424 94 Y N 3.561 123.861 120.300 -0.001 0.000 2.485 94 Y HA 0.832 5.382 4.550 -0.000 0.000 0.345 94 Y C 0.044 175.945 175.900 0.002 0.000 0.998 94 Y CA -1.465 56.634 58.100 -0.001 0.000 1.059 94 Y CB 2.261 40.717 38.460 -0.006 0.000 1.234 94 Y HN 0.541 nan 8.280 nan 0.000 0.461 95 V N -0.898 119.097 119.914 0.134 0.000 2.971 95 V HA 1.020 5.140 4.120 -0.000 0.000 0.309 95 V C -0.027 176.107 176.094 0.066 0.000 1.130 95 V CA -0.981 61.370 62.300 0.085 0.000 0.964 95 V CB 1.508 33.362 31.823 0.053 0.000 1.029 95 V HN 0.969 nan 8.190 nan 0.000 0.427 96 G N 0.770 109.601 108.800 0.052 0.000 2.572 96 G HA2 0.430 4.390 3.960 -0.000 0.000 0.261 96 G HA3 0.430 4.390 3.960 -0.000 0.000 0.261 96 G C 0.769 175.688 174.900 0.031 0.000 1.197 96 G CA 0.105 45.229 45.100 0.040 0.000 0.870 96 G HN 1.313 nan 8.290 nan 0.000 0.548 97 V N 1.054 120.984 119.914 0.027 0.000 2.282 97 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 97 V C 3.018 179.124 176.094 0.021 0.000 1.057 97 V CA 3.109 65.422 62.300 0.023 0.000 1.032 97 V CB -0.552 31.283 31.823 0.020 0.000 0.645 97 V HN 0.965 nan 8.190 nan 0.000 0.447 98 K N -0.042 120.369 120.400 0.019 0.000 2.032 98 K HA -0.240 4.079 4.320 -0.000 0.000 0.209 98 K C 1.593 178.204 176.600 0.018 0.000 1.048 98 K CA 2.373 58.669 56.287 0.017 0.000 0.927 98 K CB -0.609 31.899 32.500 0.014 0.000 0.712 98 K HN 0.597 nan 8.250 nan 0.000 0.441 99 E N 1.002 121.215 120.200 0.021 0.000 2.463 99 E HA 0.137 4.487 4.350 -0.000 0.000 0.191 99 E C 0.044 176.659 176.600 0.026 0.000 1.083 99 E CA -0.302 56.112 56.400 0.023 0.000 0.872 99 E CB -0.100 29.616 29.700 0.027 0.000 0.966 99 E HN 0.333 nan 8.360 nan 0.000 0.491 100 I N 2.393 122.978 120.570 0.025 0.000 2.813 100 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 100 I C -1.887 174.246 176.117 0.026 0.000 1.196 100 I CA -1.724 59.591 61.300 0.025 0.000 1.421 100 I CB 0.200 38.215 38.000 0.024 0.000 1.365 100 I HN -0.170 nan 8.210 nan 0.000 0.591 101 P HA 0.157 nan 4.420 nan 0.000 0.273 101 P C -0.939 176.381 177.300 0.033 0.000 1.250 101 P CA -0.242 62.878 63.100 0.033 0.000 0.793 101 P CB 0.516 32.239 31.700 0.038 0.000 1.011 102 R N 0.136 120.657 120.500 0.034 0.000 2.674 102 R HA 0.262 4.602 4.340 -0.000 0.000 0.270 102 R C -1.185 175.134 176.300 0.032 0.000 1.492 102 R CA -0.425 55.692 56.100 0.029 0.000 1.624 102 R CB -0.445 29.864 30.300 0.016 0.000 1.307 102 R HN 0.120 nan 8.270 nan 0.000 0.683 103 V N 2.084 122.033 119.914 0.058 0.000 2.625 103 V HA -0.115 4.005 4.120 -0.000 0.000 0.305 103 V C 0.965 177.072 176.094 0.022 0.000 1.055 103 V CA 0.154 62.503 62.300 0.082 0.000 1.209 103 V CB 0.045 31.960 31.823 0.154 0.000 0.877 103 V HN 0.622 nan 8.190 nan 0.000 0.489 104 R N 3.372 123.836 120.500 -0.061 0.000 3.038 104 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 104 R C 0.885 177.109 176.300 -0.127 0.000 0.866 104 R CA 0.785 56.761 56.100 -0.207 0.000 0.601 104 R CB -1.592 28.461 30.300 -0.411 0.000 1.107 104 R HN 0.804 nan 8.270 nan 0.000 0.492 105 R N -0.105 120.345 120.500 -0.083 0.000 3.121 105 R HA -0.275 4.065 4.340 -0.000 0.000 0.233 105 R C 1.191 177.466 176.300 -0.042 0.000 0.884 105 R CA 2.259 58.325 56.100 -0.057 0.000 0.600 105 R CB -1.666 28.592 30.300 -0.069 0.000 1.023 105 R HN 1.167 nan 8.270 nan 0.000 0.482 106 G N -1.864 106.923 108.800 -0.021 0.000 2.254 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.225 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.225 106 G C 0.756 175.661 174.900 0.009 0.000 1.003 106 G CA 0.152 45.251 45.100 -0.002 0.000 0.622 106 G HN 0.354 nan 8.290 nan 0.000 0.507 107 L N 1.219 122.433 121.223 -0.015 0.000 2.341 107 L HA 0.368 4.707 4.340 -0.000 0.000 0.214 107 L C 1.964 178.891 176.870 0.095 0.000 1.115 107 L CA 0.734 55.577 54.840 0.005 0.000 0.820 107 L CB -0.384 41.639 42.059 -0.060 0.000 0.944 107 L HN 0.397 nan 8.230 nan 0.000 0.452 108 G N -0.297 108.573 108.800 0.116 0.000 2.502 108 G HA2 0.497 4.457 3.960 -0.000 0.000 0.305 108 G HA3 0.497 4.457 3.960 -0.000 0.000 0.305 108 G C -0.693 174.346 174.900 0.230 0.000 1.190 108 G CA -0.428 44.832 45.100 0.266 0.000 0.933 108 G HN -0.019 nan 8.290 nan 0.000 0.503 109 I N -1.288 119.436 120.570 0.256 0.000 3.573 109 I HA 0.769 4.939 4.170 -0.000 0.000 0.285 109 I C -0.492 175.684 176.117 0.099 0.000 1.203 109 I CA -1.354 60.050 61.300 0.172 0.000 1.033 109 I CB 2.273 40.393 38.000 0.200 0.000 1.348 109 I HN 0.715 nan 8.210 nan 0.000 0.525 110 A N 4.039 126.891 122.820 0.052 0.000 2.333 110 A HA 0.377 4.696 4.320 -0.000 0.000 0.298 110 A C -0.788 176.801 177.584 0.007 0.000 1.239 110 A CA -0.512 51.539 52.037 0.024 0.000 0.896 110 A CB -0.556 18.471 19.000 0.044 0.000 1.421 110 A HN 0.519 nan 8.150 nan 0.000 0.433 111 I N 2.374 122.931 120.570 -0.021 0.000 2.938 111 I HA 0.517 4.687 4.170 -0.000 0.000 0.285 111 I C 0.403 176.516 176.117 -0.007 0.000 1.182 111 I CA 0.032 61.323 61.300 -0.015 0.000 1.388 111 I CB 0.740 38.712 38.000 -0.046 0.000 1.390 111 I HN 0.718 nan 8.210 nan 0.000 0.600 112 L N 1.173 122.403 121.223 0.012 0.000 2.794 112 L HA 0.542 4.881 4.340 -0.000 0.000 0.261 112 L C -1.031 175.854 176.870 0.025 0.000 0.989 112 L CA -0.734 54.108 54.840 0.003 0.000 0.900 112 L CB 1.861 43.913 42.059 -0.011 0.000 1.473 112 L HN 0.476 nan 8.230 nan 0.000 0.414 113 S N 0.508 116.207 115.700 -0.002 0.000 2.489 113 S HA 0.892 5.362 4.470 -0.000 0.000 0.291 113 S C -0.315 174.264 174.600 -0.035 0.000 1.151 113 S CA 0.432 58.625 58.200 -0.012 0.000 1.082 113 S CB 1.172 64.319 63.200 -0.088 0.000 1.019 113 S HN 1.019 nan 8.310 nan 0.000 0.492 114 T N 0.397 114.940 114.554 -0.018 0.000 2.841 114 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 114 T C 1.178 175.871 174.700 -0.010 0.000 1.166 114 T CA -0.230 61.865 62.100 -0.008 0.000 1.007 114 T CB 0.877 69.750 68.868 0.007 0.000 1.253 114 T HN 0.475 nan 8.240 nan 0.000 0.511 115 S N 0.281 115.980 115.700 -0.001 0.000 2.423 115 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 115 S C 0.748 175.348 174.600 -0.001 0.000 1.028 115 S CA 0.913 59.111 58.200 -0.002 0.000 1.000 115 S CB -0.662 62.541 63.200 0.005 0.000 0.797 115 S HN 0.737 nan 8.310 nan 0.000 0.487 116 K N 2.158 122.562 120.400 0.006 0.000 2.459 116 K HA 0.492 4.812 4.320 -0.000 0.000 0.218 116 K C 0.722 177.333 176.600 0.017 0.000 1.067 116 K CA 0.014 56.308 56.287 0.011 0.000 1.045 116 K CB 0.625 33.133 32.500 0.014 0.000 1.623 116 K HN 0.365 nan 8.250 nan 0.000 0.509 117 G N 0.420 109.230 108.800 0.017 0.000 2.791 117 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 117 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 117 G C -0.290 174.636 174.900 0.044 0.000 1.380 117 G CA -0.822 44.298 45.100 0.033 0.000 0.904 117 G HN 0.282 nan 8.290 nan 0.000 0.563 118 V N 1.854 121.813 119.914 0.075 0.000 2.353 118 V HA 0.491 4.611 4.120 -0.000 0.000 0.264 118 V C 1.093 177.224 176.094 0.062 0.000 1.049 118 V CA -0.073 62.282 62.300 0.091 0.000 0.896 118 V CB 0.120 32.037 31.823 0.156 0.000 1.025 118 V HN 0.658 nan 8.190 nan 0.000 0.475 119 L N 3.836 125.088 121.223 0.048 0.000 2.585 119 L HA 0.832 5.172 4.340 -0.000 0.000 0.260 119 L C 0.630 177.523 176.870 0.039 0.000 1.085 119 L CA -0.762 54.102 54.840 0.041 0.000 0.913 119 L CB 1.492 43.572 42.059 0.035 0.000 1.638 119 L HN 0.593 nan 8.230 nan 0.000 0.531 120 T N -4.260 110.318 114.554 0.041 0.000 2.910 120 T HA 0.186 4.536 4.350 -0.000 0.000 0.287 120 T C 0.350 175.074 174.700 0.041 0.000 1.050 120 T CA -0.479 61.647 62.100 0.044 0.000 1.011 120 T CB 1.395 70.298 68.868 0.059 0.000 1.195 120 T HN 0.704 nan 8.240 nan 0.000 0.540 121 D N -0.349 120.078 120.400 0.045 0.000 2.407 121 D HA -0.091 4.549 4.640 -0.000 0.000 0.234 121 D C 1.217 177.541 176.300 0.039 0.000 1.029 121 D CA 0.444 54.469 54.000 0.041 0.000 0.937 121 D CB 0.131 40.960 40.800 0.048 0.000 0.882 121 D HN 0.538 nan 8.370 nan 0.000 0.531 122 R N 0.059 120.583 120.500 0.041 0.000 2.197 122 R HA 0.123 4.463 4.340 -0.000 0.000 0.188 122 R C 1.864 178.184 176.300 0.032 0.000 1.015 122 R CA -0.077 56.045 56.100 0.036 0.000 1.132 122 R CB 0.074 30.399 30.300 0.041 0.000 1.134 122 R HN 0.113 nan 8.270 nan 0.000 0.560 123 E N 1.122 121.343 120.200 0.035 0.000 2.401 123 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 123 E C 1.359 177.976 176.600 0.029 0.000 1.023 123 E CA 0.970 57.389 56.400 0.032 0.000 0.859 123 E CB 0.199 29.921 29.700 0.037 0.000 0.780 123 E HN 0.302 nan 8.360 nan 0.000 0.523 124 A N 0.838 123.675 122.820 0.028 0.000 2.013 124 A HA 0.059 4.379 4.320 -0.000 0.000 0.204 124 A C 1.983 179.581 177.584 0.023 0.000 1.262 124 A CA 0.111 52.163 52.037 0.025 0.000 0.800 124 A CB 0.022 19.037 19.000 0.024 0.000 0.909 124 A HN 0.024 nan 8.150 nan 0.000 0.472 125 R N 0.617 121.131 120.500 0.024 0.000 2.081 125 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 125 R C 2.145 178.457 176.300 0.020 0.000 1.131 125 R CA 1.963 58.076 56.100 0.022 0.000 0.960 125 R CB -0.203 30.111 30.300 0.023 0.000 0.856 125 R HN 0.493 nan 8.270 nan 0.000 0.436 126 K N 0.119 120.532 120.400 0.021 0.000 2.031 126 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 126 K C 1.972 178.582 176.600 0.017 0.000 1.049 126 K CA 0.786 57.084 56.287 0.019 0.000 0.939 126 K CB -0.106 32.406 32.500 0.020 0.000 0.717 126 K HN 0.191 nan 8.250 nan 0.000 0.438 127 L N 1.278 122.513 121.223 0.019 0.000 2.353 127 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 127 L C 0.771 177.651 176.870 0.016 0.000 1.133 127 L CA 2.105 56.955 54.840 0.018 0.000 0.798 127 L CB -1.261 40.809 42.059 0.019 0.000 0.922 127 L HN 0.730 nan 8.230 nan 0.000 0.445 128 G N 0.045 108.855 108.800 0.017 0.000 2.198 128 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.257 128 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.257 128 G C 0.277 175.187 174.900 0.016 0.000 1.042 128 G CA 0.606 45.715 45.100 0.016 0.000 0.791 128 G HN 0.539 nan 8.290 nan 0.000 0.502 129 V N -2.621 117.304 119.914 0.018 0.000 3.302 129 V HA 1.102 5.222 4.120 -0.000 0.000 0.304 129 V C 0.749 176.856 176.094 0.021 0.000 1.209 129 V CA 0.071 62.382 62.300 0.019 0.000 1.032 129 V CB 1.882 33.715 31.823 0.018 0.000 1.219 129 V HN 1.480 nan 8.190 nan 0.000 0.469 130 G N -2.157 106.658 108.800 0.024 0.000 2.733 130 G HA2 0.896 4.856 3.960 -0.000 0.000 0.288 130 G HA3 0.896 4.856 3.960 -0.000 0.000 0.288 130 G C -0.445 174.473 174.900 0.030 0.000 1.373 130 G CA -0.335 44.783 45.100 0.030 0.000 0.895 130 G HN 1.785 nan 8.290 nan 0.000 0.479 131 G N -1.371 107.448 108.800 0.032 0.000 2.341 131 G HA2 0.457 4.416 3.960 -0.000 0.000 0.299 131 G HA3 0.457 4.416 3.960 -0.000 0.000 0.299 131 G C -1.540 173.331 174.900 -0.049 0.000 1.274 131 G CA -0.480 44.626 45.100 0.009 0.000 0.853 131 G HN 0.701 nan 8.290 nan 0.000 0.493 132 E N -0.162 119.929 120.200 -0.182 0.000 2.227 132 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 132 E C -0.524 175.944 176.600 -0.220 0.000 1.015 132 E CA -0.657 55.494 56.400 -0.415 0.000 0.823 132 E CB 1.261 30.569 29.700 -0.654 0.000 1.081 132 E HN 0.353 nan 8.360 nan 0.000 0.396 133 L N 5.133 126.246 121.223 -0.184 0.000 2.461 133 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 133 L C 0.570 177.385 176.870 -0.092 0.000 1.197 133 L CA 0.462 55.246 54.840 -0.093 0.000 0.836 133 L CB 0.781 42.806 42.059 -0.057 0.000 1.105 133 L HN 0.760 nan 8.230 nan 0.000 0.477 134 I N 1.238 121.774 120.570 -0.056 0.000 4.033 134 I HA 0.156 4.325 4.170 -0.000 0.000 0.296 134 I C -0.149 175.926 176.117 -0.069 0.000 1.210 134 I CA 0.592 61.863 61.300 -0.048 0.000 1.341 134 I CB -0.013 37.977 38.000 -0.017 0.000 1.369 134 I HN 0.738 nan 8.210 nan 0.000 0.453 135 C N 1.572 120.829 119.300 -0.072 0.000 3.232 135 C HA 0.298 4.758 4.460 -0.000 0.000 0.432 135 C C -0.447 174.491 174.990 -0.087 0.000 0.950 135 C CA -1.287 57.672 59.018 -0.098 0.000 1.258 135 C CB -0.748 26.905 27.740 -0.145 0.000 1.658 135 C HN 0.518 nan 8.230 nan 0.000 0.596 136 E N 2.179 122.349 120.200 -0.049 0.000 2.344 136 E HA 0.637 4.986 4.350 -0.000 0.000 0.270 136 E C -0.361 176.217 176.600 -0.036 0.000 1.021 136 E CA -0.520 55.891 56.400 0.019 0.000 0.887 136 E CB 1.085 30.851 29.700 0.110 0.000 0.997 136 E HN 0.652 nan 8.360 nan 0.000 0.429 137 V N 4.481 124.384 119.914 -0.020 0.000 2.876 137 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 137 V C -0.483 175.714 176.094 0.173 0.000 1.085 137 V CA -0.814 61.400 62.300 -0.143 0.000 0.945 137 V CB 1.020 32.554 31.823 -0.482 0.000 1.017 137 V HN 0.916 nan 8.190 nan 0.000 0.428 138 W N 0.000 121.376 121.300 0.126 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.504 57.345 0.265 0.000 1.226 138 W CB 0.000 29.488 29.460 0.047 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535