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 2a61_1_B DATA FIRST_RESID 5 DATA SEQUENCE KQPFERILRE ICFMVKVEGR KVLRDFGITP AQFDILQKIY FEGPKRPGEL DATA SEQUENCE SVLLGVAKST VTGLVKRLEA DGYLTRTPDX XXXRAYFLVI TRKGEEVIEK DATA SEQUENCE VIERRENFIE KITSDLGKEK SSKILDYLKE LKGVMERNFS K 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.654 176.600 0.090 0.000 0.988 5 K CA 0.000 56.297 56.287 0.017 0.000 0.838 5 K CB 0.000 32.504 32.500 0.006 0.000 1.064 6 Q N 1.244 121.099 119.800 0.091 0.000 2.042 6 Q HA 0.134 4.473 4.340 -0.003 0.000 0.194 6 Q C -0.981 175.070 176.000 0.086 0.000 0.978 6 Q CA 0.918 56.765 55.803 0.074 0.000 0.828 6 Q CB -0.278 28.488 28.738 0.047 0.000 0.901 6 Q HN 0.250 nan 8.270 nan 0.000 0.461 7 P HA -0.153 nan 4.420 nan 0.000 0.216 7 P C 1.193 178.545 177.300 0.086 0.000 1.153 7 P CA 1.060 64.197 63.100 0.062 0.000 0.844 7 P CB -0.281 31.445 31.700 0.042 0.000 0.787 8 F N 1.633 121.584 119.950 0.002 0.000 2.065 8 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 8 F C 2.592 178.397 175.800 0.008 0.000 1.112 8 F CA 1.817 59.819 58.000 0.004 0.000 1.212 8 F CB -0.278 38.725 39.000 0.005 0.000 0.975 8 F HN -0.111 nan 8.300 nan 0.000 0.476 9 E N 0.575 120.966 120.200 0.317 0.000 2.077 9 E HA -0.292 4.057 4.350 -0.003 0.000 0.193 9 E C 2.298 178.965 176.600 0.111 0.000 0.989 9 E CA 1.398 57.920 56.400 0.203 0.000 0.800 9 E CB -0.300 29.474 29.700 0.124 0.000 0.746 9 E HN 0.271 nan 8.360 nan 0.000 0.452 10 R N 0.574 121.118 120.500 0.074 0.000 2.075 10 R HA -0.015 4.324 4.340 -0.003 0.000 0.232 10 R C 2.458 178.765 176.300 0.012 0.000 1.126 10 R CA 1.293 57.413 56.100 0.033 0.000 0.963 10 R CB -0.598 29.714 30.300 0.019 0.000 0.858 10 R HN 0.242 nan 8.270 nan 0.000 0.435 11 I N -0.075 120.485 120.570 -0.016 0.000 2.353 11 I HA -0.187 3.981 4.170 -0.003 0.000 0.248 11 I C 1.920 178.008 176.117 -0.049 0.000 1.119 11 I CA 0.649 61.913 61.300 -0.059 0.000 1.417 11 I CB -0.175 37.742 38.000 -0.137 0.000 1.078 11 I HN 0.186 nan 8.210 nan 0.000 0.421 12 L N 0.798 121.997 121.223 -0.039 0.000 2.093 12 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 12 L C 2.597 179.500 176.870 0.055 0.000 1.085 12 L CA 1.626 56.471 54.840 0.008 0.000 0.755 12 L CB -0.625 41.486 42.059 0.087 0.000 0.904 12 L HN 0.096 nan 8.230 nan 0.000 0.435 13 R N -0.610 119.928 120.500 0.063 0.000 2.091 13 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 13 R C 1.972 178.333 176.300 0.101 0.000 1.136 13 R CA 1.538 57.684 56.100 0.076 0.000 0.959 13 R CB -0.131 30.200 30.300 0.051 0.000 0.856 13 R HN 0.411 nan 8.270 nan 0.000 0.437 14 E N 0.541 120.786 120.200 0.075 0.000 2.106 14 E HA -0.151 4.198 4.350 -0.003 0.000 0.192 14 E C 2.087 178.777 176.600 0.150 0.000 0.984 14 E CA 0.972 57.437 56.400 0.109 0.000 0.806 14 E CB -0.154 29.579 29.700 0.056 0.000 0.750 14 E HN 0.443 nan 8.360 nan 0.000 0.458 15 I N 0.431 121.058 120.570 0.095 0.000 2.179 15 I HA -0.306 3.862 4.170 -0.003 0.000 0.242 15 I C 2.504 178.693 176.117 0.121 0.000 1.088 15 I CA 0.814 62.169 61.300 0.091 0.000 1.357 15 I CB -0.203 37.816 38.000 0.033 0.000 1.051 15 I HN 0.111 nan 8.210 nan 0.000 0.409 16 C N 0.009 119.378 119.300 0.115 0.000 2.429 16 C HA -0.194 4.265 4.460 -0.003 0.000 0.277 16 C C 2.720 177.790 174.990 0.134 0.000 1.262 16 C CA 0.425 59.508 59.018 0.109 0.000 1.733 16 C CB -1.043 26.755 27.740 0.096 0.000 2.010 16 C HN 0.526 nan 8.230 nan 0.000 0.483 17 F N 1.256 121.228 119.950 0.036 0.000 2.095 17 F HA -0.184 4.341 4.527 -0.002 0.000 0.298 17 F C 2.378 178.192 175.800 0.024 0.000 1.104 17 F CA 1.796 59.812 58.000 0.026 0.000 1.232 17 F CB -0.451 38.561 39.000 0.020 0.000 0.987 17 F HN 0.128 nan 8.300 nan 0.000 0.475 18 M N -0.998 118.646 119.600 0.073 0.000 2.117 18 M HA -0.180 4.298 4.480 -0.003 0.000 0.262 18 M C 2.306 178.565 176.300 -0.067 0.000 1.065 18 M CA 1.595 56.892 55.300 -0.005 0.000 1.114 18 M CB -0.656 32.072 32.600 0.213 0.000 1.361 18 M HN 0.182 nan 8.290 nan 0.000 0.408 19 V N 0.449 120.412 119.914 0.081 0.000 2.427 19 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 19 V C 2.304 178.363 176.094 -0.058 0.000 1.051 19 V CA 1.933 64.291 62.300 0.096 0.000 1.048 19 V CB -0.450 31.476 31.823 0.171 0.000 0.666 19 V HN 0.455 nan 8.190 nan 0.000 0.456 20 K N -0.560 119.782 120.400 -0.097 0.000 2.002 20 K HA -0.149 4.170 4.320 -0.003 0.000 0.209 20 K C 2.008 178.460 176.600 -0.248 0.000 1.048 20 K CA 2.163 58.370 56.287 -0.134 0.000 0.930 20 K CB -0.255 32.176 32.500 -0.115 0.000 0.714 20 K HN 0.410 nan 8.250 nan 0.000 0.438 21 V N 1.384 121.056 119.914 -0.404 0.000 2.427 21 V HA -0.194 3.925 4.120 -0.003 0.000 0.248 21 V C 2.306 178.189 176.094 -0.352 0.000 1.051 21 V CA 2.071 64.113 62.300 -0.430 0.000 1.048 21 V CB -0.464 30.988 31.823 -0.617 0.000 0.666 21 V HN 0.444 nan 8.190 nan 0.000 0.456 22 E N 1.102 121.063 120.200 -0.399 0.000 2.038 22 E HA -0.168 4.180 4.350 -0.003 0.000 0.195 22 E C 2.237 178.654 176.600 -0.305 0.000 1.000 22 E CA 1.885 58.004 56.400 -0.470 0.000 0.803 22 E CB -0.938 28.243 29.700 -0.865 0.000 0.750 22 E HN 0.453 nan 8.360 nan 0.000 0.448 23 G N 0.146 108.809 108.800 -0.228 0.000 2.440 23 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.218 23 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.218 23 G C 1.567 176.330 174.900 -0.229 0.000 1.154 23 G CA 0.833 45.834 45.100 -0.164 0.000 0.767 23 G HN 0.226 nan 8.290 nan 0.000 0.552 24 R N 0.222 120.550 120.500 -0.287 0.000 2.316 24 R HA 0.082 4.420 4.340 -0.003 0.000 0.202 24 R C 2.293 178.443 176.300 -0.251 0.000 1.029 24 R CA 0.492 56.378 56.100 -0.357 0.000 1.018 24 R CB -0.045 30.044 30.300 -0.352 0.000 0.888 24 R HN 0.321 nan 8.270 nan 0.000 0.471 25 K N 0.453 120.730 120.400 -0.205 0.000 2.209 25 K HA -0.104 4.215 4.320 -0.003 0.000 0.204 25 K C 2.020 178.558 176.600 -0.104 0.000 1.048 25 K CA 1.422 57.619 56.287 -0.151 0.000 0.940 25 K CB -0.066 32.343 32.500 -0.151 0.000 0.729 25 K HN 0.161 nan 8.250 nan 0.000 0.451 26 V N -0.723 119.136 119.914 -0.092 0.000 2.759 26 V HA -0.141 3.977 4.120 -0.003 0.000 0.256 26 V C 1.629 177.788 176.094 0.109 0.000 1.080 26 V CA 1.355 63.661 62.300 0.009 0.000 1.101 26 V CB -0.711 31.152 31.823 0.067 0.000 0.698 26 V HN 0.196 nan 8.190 nan 0.000 0.477 27 L N -0.333 120.888 121.223 -0.005 0.000 2.456 27 L HA -0.004 4.335 4.340 -0.003 0.000 0.224 27 L C 2.890 179.793 176.870 0.056 0.000 1.148 27 L CA 1.177 56.041 54.840 0.040 0.000 0.825 27 L CB -0.700 41.258 42.059 -0.169 0.000 0.937 27 L HN 0.277 nan 8.230 nan 0.000 0.450 28 R N 0.073 120.572 120.500 -0.001 0.000 2.152 28 R HA -0.121 4.218 4.340 -0.003 0.000 0.232 28 R C 1.269 177.554 176.300 -0.025 0.000 1.117 28 R CA 1.094 57.182 56.100 -0.019 0.000 0.981 28 R CB -0.167 30.108 30.300 -0.042 0.000 0.870 28 R HN 0.356 nan 8.270 nan 0.000 0.451 29 D N -0.866 119.502 120.400 -0.052 0.000 2.348 29 D HA -0.013 4.625 4.640 -0.003 0.000 0.211 29 D C 1.018 177.155 176.300 -0.271 0.000 0.998 29 D CA 0.830 54.713 54.000 -0.195 0.000 0.873 29 D CB 0.205 40.806 40.800 -0.333 0.000 0.925 29 D HN 0.176 nan 8.370 nan 0.000 0.524 30 F N -0.128 119.816 119.950 -0.010 0.000 2.559 30 F HA 0.215 4.741 4.527 -0.002 0.000 0.286 30 F C 1.933 177.751 175.800 0.030 0.000 1.108 30 F CA 0.416 58.432 58.000 0.027 0.000 1.436 30 F CB 0.504 39.505 39.000 0.001 0.000 1.130 30 F HN 0.004 nan 8.300 nan 0.000 0.584 31 G N 1.678 110.580 108.800 0.170 0.000 2.153 31 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.252 31 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.252 31 G C 0.224 175.169 174.900 0.076 0.000 0.994 31 G CA -0.043 45.116 45.100 0.098 0.000 0.698 31 G HN 0.286 nan 8.290 nan 0.000 0.521 32 I N 2.116 122.716 120.570 0.050 0.000 2.441 32 I HA 0.307 4.476 4.170 -0.003 0.000 0.287 32 I C 1.534 177.638 176.117 -0.022 0.000 1.049 32 I CA 0.261 61.528 61.300 -0.054 0.000 1.381 32 I CB 1.006 38.892 38.000 -0.190 0.000 1.409 32 I HN 0.329 nan 8.210 nan 0.000 0.523 33 T N 3.177 117.725 114.554 -0.009 0.000 2.849 33 T HA 0.259 4.607 4.350 -0.003 0.000 0.284 33 T C -1.857 172.860 174.700 0.029 0.000 1.004 33 T CA -1.580 60.524 62.100 0.007 0.000 1.021 33 T CB 1.343 70.220 68.868 0.015 0.000 1.013 33 T HN 0.300 nan 8.240 nan 0.000 0.527 34 P HA -0.058 nan 4.420 nan 0.000 0.215 34 P C 1.733 179.096 177.300 0.106 0.000 1.157 34 P CA 1.728 64.869 63.100 0.068 0.000 0.868 34 P CB -0.348 31.375 31.700 0.038 0.000 0.788 35 A N -0.395 122.462 122.820 0.063 0.000 1.940 35 A HA -0.281 4.038 4.320 -0.003 0.000 0.219 35 A C 2.219 179.826 177.584 0.038 0.000 1.176 35 A CA 1.713 53.780 52.037 0.050 0.000 0.631 35 A CB -1.339 17.681 19.000 0.034 0.000 0.814 35 A HN 0.233 nan 8.150 nan 0.000 0.446 36 Q N -2.059 117.760 119.800 0.033 0.000 2.167 36 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 36 Q C 1.880 177.877 176.000 -0.005 0.000 0.970 36 Q CA 1.457 57.260 55.803 0.000 0.000 0.855 36 Q CB -0.259 28.463 28.738 -0.027 0.000 0.911 36 Q HN 0.767 nan 8.270 nan 0.000 0.438 37 F N 1.999 121.883 119.950 -0.111 0.000 2.186 37 F HA -0.157 4.368 4.527 -0.003 0.000 0.299 37 F C 1.484 177.241 175.800 -0.071 0.000 1.090 37 F CA 1.218 59.141 58.000 -0.129 0.000 1.307 37 F CB -0.008 38.917 39.000 -0.125 0.000 1.019 37 F HN -0.025 nan 8.300 nan 0.000 0.489 38 D N 0.798 121.161 120.400 -0.062 0.000 2.123 38 D HA -0.196 4.442 4.640 -0.003 0.000 0.196 38 D C 2.476 178.689 176.300 -0.144 0.000 0.992 38 D CA 1.790 55.719 54.000 -0.118 0.000 0.833 38 D CB -0.396 40.410 40.800 0.010 0.000 0.954 38 D HN 0.362 nan 8.370 nan 0.000 0.455 39 I N 0.569 121.084 120.570 -0.091 0.000 2.179 39 I HA -0.252 3.916 4.170 -0.003 0.000 0.242 39 I C 2.490 178.548 176.117 -0.099 0.000 1.088 39 I CA 0.729 61.992 61.300 -0.062 0.000 1.357 39 I CB -0.180 37.806 38.000 -0.023 0.000 1.051 39 I HN -0.009 nan 8.210 nan 0.000 0.409 40 L N 0.421 121.541 121.223 -0.172 0.000 2.017 40 L HA -0.252 4.086 4.340 -0.003 0.000 0.208 40 L C 2.784 179.509 176.870 -0.241 0.000 1.073 40 L CA 1.771 56.498 54.840 -0.189 0.000 0.745 40 L CB -0.700 41.218 42.059 -0.234 0.000 0.894 40 L HN 0.439 nan 8.230 nan 0.000 0.432 41 Q N -0.045 119.485 119.800 -0.451 0.000 2.297 41 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 41 Q C 2.011 178.010 176.000 -0.002 0.000 0.962 41 Q CA 1.200 56.790 55.803 -0.355 0.000 0.879 41 Q CB -0.059 28.321 28.738 -0.597 0.000 0.947 41 Q HN 0.172 nan 8.270 nan 0.000 0.462 42 K N 1.183 121.573 120.400 -0.016 0.000 2.062 42 K HA 0.049 4.368 4.320 -0.003 0.000 0.205 42 K C 1.778 178.428 176.600 0.083 0.000 1.051 42 K CA 1.156 57.489 56.287 0.075 0.000 0.941 42 K CB -0.088 32.433 32.500 0.034 0.000 0.719 42 K HN 0.327 nan 8.250 nan 0.000 0.440 43 I N -0.414 120.178 120.570 0.037 0.000 2.202 43 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 43 I C 1.946 178.068 176.117 0.009 0.000 1.091 43 I CA 1.164 62.486 61.300 0.036 0.000 1.368 43 I CB -0.381 37.639 38.000 0.035 0.000 1.058 43 I HN 0.163 nan 8.210 nan 0.000 0.410 44 Y N 1.298 121.496 120.300 -0.170 0.000 2.102 44 Y HA -0.332 4.216 4.550 -0.003 0.000 0.280 44 Y C 2.175 177.885 175.900 -0.316 0.000 1.178 44 Y CA 1.977 59.889 58.100 -0.313 0.000 1.146 44 Y CB -0.286 37.855 38.460 -0.531 0.000 0.968 44 Y HN -0.008 nan 8.280 nan 0.000 0.504 45 F N -0.270 119.749 119.950 0.114 0.000 2.512 45 F HA 0.033 4.559 4.527 -0.002 0.000 0.296 45 F C 1.793 177.585 175.800 -0.013 0.000 1.110 45 F CA 1.259 59.289 58.000 0.050 0.000 1.446 45 F CB -0.007 39.050 39.000 0.095 0.000 1.092 45 F HN 0.135 nan 8.300 nan 0.000 0.554 46 E N -1.113 119.171 120.200 0.139 0.000 2.606 46 E HA 0.392 4.741 4.350 -0.003 0.000 0.224 46 E C 0.970 177.589 176.600 0.032 0.000 0.930 46 E CA 0.350 56.801 56.400 0.085 0.000 1.125 46 E CB 0.862 30.620 29.700 0.096 0.000 1.123 46 E HN 0.216 nan 8.360 nan 0.000 0.522 47 G N 2.351 111.151 108.800 -0.000 0.000 2.610 47 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.304 47 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.304 47 G C -2.905 172.001 174.900 0.009 0.000 1.309 47 G CA -1.229 43.852 45.100 -0.032 0.000 0.906 47 G HN -0.115 nan 8.290 nan 0.000 0.521 48 P HA 0.404 nan 4.420 nan 0.000 0.264 48 P C -0.352 177.130 177.300 0.303 0.000 1.193 48 P CA 0.372 63.526 63.100 0.090 0.000 0.763 48 P CB 0.712 32.371 31.700 -0.067 0.000 0.810 49 K N 2.925 123.512 120.400 0.311 0.000 2.259 49 K HA 0.448 4.767 4.320 -0.003 0.000 0.249 49 K C 0.155 176.823 176.600 0.114 0.000 0.942 49 K CA -0.713 55.719 56.287 0.242 0.000 0.816 49 K CB 1.434 34.003 32.500 0.114 0.000 1.155 49 K HN 0.248 nan 8.250 nan 0.000 0.428 50 R N 2.388 122.833 120.500 -0.091 0.000 2.582 50 R HA 0.169 4.507 4.340 -0.003 0.000 0.271 50 R C -1.688 174.504 176.300 -0.181 0.000 1.078 50 R CA -1.708 54.200 56.100 -0.321 0.000 1.127 50 R CB 0.018 30.068 30.300 -0.416 0.000 1.038 50 R HN 0.356 nan 8.270 nan 0.000 0.500 51 P HA -0.180 nan 4.420 nan 0.000 0.216 51 P C 1.221 178.471 177.300 -0.082 0.000 1.150 51 P CA 1.473 64.506 63.100 -0.111 0.000 0.843 51 P CB 0.064 31.688 31.700 -0.126 0.000 0.787 52 G N -0.065 108.668 108.800 -0.111 0.000 2.432 52 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.219 52 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.219 52 G C 1.388 176.261 174.900 -0.045 0.000 1.135 52 G CA 0.564 45.621 45.100 -0.072 0.000 0.767 52 G HN 0.309 nan 8.290 nan 0.000 0.550 53 E N 0.021 120.195 120.200 -0.044 0.000 2.150 53 E HA -0.017 4.332 4.350 -0.003 0.000 0.193 53 E C 2.464 179.064 176.600 -0.000 0.000 0.985 53 E CA 0.418 56.810 56.400 -0.013 0.000 0.814 53 E CB -0.146 29.556 29.700 0.003 0.000 0.752 53 E HN 0.433 nan 8.360 nan 0.000 0.466 54 L N 0.925 122.147 121.223 -0.003 0.000 2.156 54 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 54 L C 2.654 179.527 176.870 0.006 0.000 1.095 54 L CA 1.093 55.937 54.840 0.007 0.000 0.770 54 L CB -0.476 41.591 42.059 0.013 0.000 0.914 54 L HN 0.163 nan 8.230 nan 0.000 0.439 55 S N -0.853 114.846 115.700 -0.002 0.000 2.406 55 S HA -0.078 4.391 4.470 -0.003 0.000 0.228 55 S C 1.914 176.516 174.600 0.003 0.000 1.020 55 S CA 0.703 58.903 58.200 0.000 0.000 0.965 55 S CB -0.572 62.624 63.200 -0.006 0.000 0.798 55 S HN 0.140 nan 8.310 nan 0.000 0.488 56 V N 2.090 122.005 119.914 0.001 0.000 2.307 56 V HA -0.094 4.025 4.120 -0.003 0.000 0.245 56 V C 2.482 178.584 176.094 0.013 0.000 1.045 56 V CA 1.704 64.007 62.300 0.006 0.000 1.024 56 V CB -0.922 30.903 31.823 0.003 0.000 0.651 56 V HN 0.510 nan 8.190 nan 0.000 0.449 57 L N -0.125 121.107 121.223 0.015 0.000 1.990 57 L HA -0.203 4.136 4.340 -0.003 0.000 0.213 57 L C 2.146 179.029 176.870 0.022 0.000 1.072 57 L CA 2.199 57.052 54.840 0.021 0.000 0.755 57 L CB -0.460 41.611 42.059 0.020 0.000 0.889 57 L HN 0.222 nan 8.230 nan 0.000 0.432 58 L N -0.843 120.391 121.223 0.019 0.000 2.209 58 L HA 0.224 4.563 4.340 -0.003 0.000 0.207 58 L C 1.476 178.358 176.870 0.021 0.000 1.094 58 L CA 0.547 55.400 54.840 0.022 0.000 0.790 58 L CB -0.634 41.437 42.059 0.020 0.000 0.932 58 L HN 0.573 nan 8.230 nan 0.000 0.447 59 G N 1.128 109.938 108.800 0.017 0.000 2.204 59 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.244 59 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.244 59 G C -0.095 174.813 174.900 0.013 0.000 1.062 59 G CA 0.144 45.254 45.100 0.015 0.000 0.798 59 G HN 0.280 nan 8.290 nan 0.000 0.496 60 V N -3.721 116.201 119.914 0.012 0.000 3.141 60 V HA 1.001 5.119 4.120 -0.003 0.000 0.312 60 V C 0.634 176.733 176.094 0.008 0.000 1.157 60 V CA -0.704 61.603 62.300 0.012 0.000 1.041 60 V CB 1.474 33.306 31.823 0.015 0.000 1.071 60 V HN 1.845 nan 8.190 nan 0.000 0.441 61 A N 0.648 123.473 122.820 0.009 0.000 2.366 61 A HA 0.410 4.728 4.320 -0.003 0.000 0.249 61 A C 1.222 178.810 177.584 0.007 0.000 1.084 61 A CA 0.380 52.421 52.037 0.006 0.000 0.794 61 A CB 0.189 19.193 19.000 0.007 0.000 1.034 61 A HN 1.110 nan 8.150 nan 0.000 0.491 62 K N 0.712 121.115 120.400 0.004 0.000 2.074 62 K HA -0.203 4.115 4.320 -0.003 0.000 0.209 62 K C 2.139 178.748 176.600 0.014 0.000 1.048 62 K CA 2.188 58.478 56.287 0.006 0.000 0.926 62 K CB -0.234 32.266 32.500 -0.000 0.000 0.713 62 K HN 0.877 nan 8.250 nan 0.000 0.444 63 S N -0.311 115.397 115.700 0.014 0.000 2.383 63 S HA -0.167 4.302 4.470 -0.003 0.000 0.229 63 S C 1.946 176.558 174.600 0.020 0.000 1.030 63 S CA 1.882 60.092 58.200 0.017 0.000 1.002 63 S CB -0.870 62.339 63.200 0.014 0.000 0.829 63 S HN 0.331 nan 8.310 nan 0.000 0.467 64 T N 2.342 116.907 114.554 0.018 0.000 2.708 64 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 64 T C 1.952 176.666 174.700 0.023 0.000 1.037 64 T CA 1.437 63.548 62.100 0.020 0.000 1.146 64 T CB -0.653 68.225 68.868 0.018 0.000 0.865 64 T HN 0.305 nan 8.240 nan 0.000 0.435 65 V N 1.744 121.672 119.914 0.023 0.000 2.295 65 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 65 V C 2.800 178.917 176.094 0.039 0.000 1.049 65 V CA 2.094 64.410 62.300 0.028 0.000 1.024 65 V CB -1.336 30.500 31.823 0.023 0.000 0.648 65 V HN 0.532 nan 8.190 nan 0.000 0.447 66 T N 0.484 115.062 114.554 0.040 0.000 2.665 66 T HA -0.180 4.169 4.350 -0.003 0.000 0.268 66 T C 1.918 176.643 174.700 0.042 0.000 1.035 66 T CA 1.748 63.878 62.100 0.050 0.000 1.151 66 T CB -0.772 68.124 68.868 0.046 0.000 0.862 66 T HN 0.641 nan 8.240 nan 0.000 0.438 67 G N 1.291 110.111 108.800 0.034 0.000 2.421 67 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.216 67 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.216 67 G C 1.509 176.430 174.900 0.035 0.000 1.171 67 G CA 0.580 45.699 45.100 0.031 0.000 0.775 67 G HN 0.454 nan 8.290 nan 0.000 0.543 68 L N 0.064 121.308 121.223 0.035 0.000 2.046 68 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 68 L C 2.962 179.858 176.870 0.044 0.000 1.077 68 L CA 0.468 55.329 54.840 0.035 0.000 0.747 68 L CB -0.480 41.596 42.059 0.029 0.000 0.896 68 L HN 0.100 nan 8.230 nan 0.000 0.432 69 V N -0.186 119.757 119.914 0.050 0.000 2.379 69 V HA -0.251 3.867 4.120 -0.003 0.000 0.245 69 V C 2.573 178.702 176.094 0.058 0.000 1.044 69 V CA 1.550 63.887 62.300 0.061 0.000 1.036 69 V CB -0.426 31.444 31.823 0.078 0.000 0.664 69 V HN 0.414 nan 8.190 nan 0.000 0.453 70 K N 0.171 120.599 120.400 0.047 0.000 2.044 70 K HA -0.290 4.028 4.320 -0.003 0.000 0.210 70 K C 2.354 178.981 176.600 0.045 0.000 1.049 70 K CA 2.089 58.397 56.287 0.035 0.000 0.927 70 K CB -0.100 32.417 32.500 0.029 0.000 0.713 70 K HN 0.209 nan 8.250 nan 0.000 0.443 71 R N 0.814 121.347 120.500 0.054 0.000 2.075 71 R HA -0.001 4.337 4.340 -0.003 0.000 0.232 71 R C 2.268 178.635 176.300 0.111 0.000 1.126 71 R CA 1.173 57.316 56.100 0.070 0.000 0.963 71 R CB -0.442 29.896 30.300 0.064 0.000 0.858 71 R HN 0.224 nan 8.270 nan 0.000 0.435 72 L N 0.251 121.543 121.223 0.115 0.000 2.079 72 L HA -0.190 4.149 4.340 -0.003 0.000 0.210 72 L C 2.290 179.269 176.870 0.182 0.000 1.081 72 L CA 1.668 56.620 54.840 0.187 0.000 0.752 72 L CB -0.412 41.721 42.059 0.124 0.000 0.896 72 L HN 0.350 nan 8.230 nan 0.000 0.433 73 E N -0.151 120.110 120.200 0.101 0.000 2.047 73 E HA -0.205 4.144 4.350 -0.003 0.000 0.191 73 E C 2.298 178.921 176.600 0.040 0.000 0.987 73 E CA 1.099 57.535 56.400 0.059 0.000 0.799 73 E CB -0.134 29.581 29.700 0.025 0.000 0.752 73 E HN 0.499 nan 8.360 nan 0.000 0.449 74 A N 1.567 124.414 122.820 0.045 0.000 1.972 74 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 74 A C 1.328 178.927 177.584 0.025 0.000 1.169 74 A CA 1.518 53.572 52.037 0.029 0.000 0.635 74 A CB -0.133 18.887 19.000 0.034 0.000 0.810 74 A HN 0.071 nan 8.150 nan 0.000 0.446 75 D N -1.273 119.165 120.400 0.062 0.000 2.325 75 D HA 0.317 4.956 4.640 -0.003 0.000 0.225 75 D C 1.229 177.392 176.300 -0.228 0.000 1.096 75 D CA 0.903 54.913 54.000 0.017 0.000 0.844 75 D CB -0.053 40.885 40.800 0.230 0.000 0.925 75 D HN 0.551 nan 8.370 nan 0.000 0.513 76 G N 0.532 109.246 108.800 -0.143 0.000 2.143 76 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.248 76 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.248 76 G C 0.629 175.385 174.900 -0.240 0.000 0.991 76 G CA 0.241 45.221 45.100 -0.200 0.000 0.689 76 G HN 0.395 nan 8.290 nan 0.000 0.522 77 Y N -0.715 119.598 120.300 0.021 0.000 2.509 77 Y HA 0.566 5.115 4.550 -0.002 0.000 0.270 77 Y C 1.594 177.501 175.900 0.011 0.000 1.103 77 Y CA 0.315 58.423 58.100 0.013 0.000 1.278 77 Y CB 0.494 38.957 38.460 0.005 0.000 1.087 77 Y HN 0.288 nan 8.280 nan 0.000 0.542 78 L N -1.063 120.251 121.223 0.152 0.000 2.393 78 L HA 0.569 4.907 4.340 -0.003 0.000 0.260 78 L C -0.301 176.605 176.870 0.060 0.000 1.002 78 L CA -0.576 54.324 54.840 0.101 0.000 0.818 78 L CB 2.588 44.708 42.059 0.102 0.000 1.369 78 L HN -0.241 nan 8.230 nan 0.000 0.412 79 T N 0.364 114.950 114.554 0.054 0.000 2.864 79 T HA 0.611 4.960 4.350 -0.003 0.000 0.289 79 T C -0.964 173.767 174.700 0.052 0.000 1.082 79 T CA -0.601 61.519 62.100 0.033 0.000 1.009 79 T CB 1.800 70.680 68.868 0.021 0.000 1.234 79 T HN 0.483 nan 8.240 nan 0.000 0.526 80 R N 0.847 121.363 120.500 0.028 0.000 2.664 80 R HA 0.706 5.045 4.340 -0.003 0.000 0.286 80 R C -0.618 175.732 176.300 0.083 0.000 0.967 80 R CA -0.795 55.343 56.100 0.063 0.000 0.933 80 R CB 1.742 31.999 30.300 -0.071 0.000 1.146 80 R HN 0.745 nan 8.270 nan 0.000 0.468 81 T N -0.555 114.096 114.554 0.162 0.000 2.907 81 T HA 0.527 4.876 4.350 -0.003 0.000 0.292 81 T C -2.674 172.159 174.700 0.222 0.000 1.043 81 T CA -2.472 59.713 62.100 0.142 0.000 1.003 81 T CB 2.123 71.051 68.868 0.099 0.000 1.084 81 T HN 0.210 nan 8.240 nan 0.000 0.483 82 P HA 0.277 nan 4.420 nan 0.000 0.274 82 P C -0.042 177.410 177.300 0.253 0.000 1.237 82 P CA -0.418 62.798 63.100 0.192 0.000 0.793 82 P CB 0.432 32.201 31.700 0.115 0.000 0.977 89 A N 1.029 123.875 122.820 0.042 0.000 2.310 89 A HA 0.583 4.902 4.320 -0.003 0.000 0.299 89 A C -0.841 176.772 177.584 0.049 0.000 1.147 89 A CA -0.386 51.626 52.037 -0.042 0.000 0.818 89 A CB 0.262 19.194 19.000 -0.114 0.000 1.096 89 A HN 0.365 nan 8.150 nan 0.000 0.495 90 Y N -0.420 119.824 120.300 -0.092 0.000 2.512 90 Y HA 0.795 5.344 4.550 -0.002 0.000 0.348 90 Y C -1.374 174.444 175.900 -0.138 0.000 0.990 90 Y CA -2.007 56.084 58.100 -0.014 0.000 1.033 90 Y CB 0.889 39.359 38.460 0.017 0.000 1.259 90 Y HN 0.453 nan 8.280 nan 0.000 0.461 91 F N 2.862 122.915 119.950 0.171 0.000 2.432 91 F HA 0.510 5.035 4.527 -0.003 0.000 0.329 91 F C -0.432 175.501 175.800 0.220 0.000 1.076 91 F CA -1.120 56.946 58.000 0.110 0.000 1.018 91 F CB 1.238 40.271 39.000 0.055 0.000 1.201 91 F HN 0.278 nan 8.300 nan 0.000 0.489 92 L N 3.501 124.926 121.223 0.337 0.000 2.290 92 L HA 0.465 4.803 4.340 -0.003 0.000 0.284 92 L C -0.124 176.858 176.870 0.187 0.000 1.078 92 L CA -0.533 54.453 54.840 0.242 0.000 0.815 92 L CB 0.704 42.872 42.059 0.182 0.000 1.162 92 L HN 0.433 nan 8.230 nan 0.000 0.435 93 V N 3.548 123.543 119.914 0.135 0.000 2.680 93 V HA 0.581 4.700 4.120 -0.003 0.000 0.309 93 V C -0.208 175.923 176.094 0.061 0.000 1.052 93 V CA -0.890 61.458 62.300 0.081 0.000 0.908 93 V CB 2.193 34.047 31.823 0.051 0.000 1.001 93 V HN 0.656 nan 8.190 nan 0.000 0.431 94 I N 4.969 125.565 120.570 0.042 0.000 2.575 94 I HA 0.457 4.625 4.170 -0.003 0.000 0.285 94 I C 1.008 177.151 176.117 0.043 0.000 1.085 94 I CA 0.367 61.699 61.300 0.052 0.000 1.403 94 I CB 1.599 39.630 38.000 0.052 0.000 1.409 94 I HN 1.118 nan 8.210 nan 0.000 0.557 95 T N 3.494 118.083 114.554 0.058 0.000 2.862 95 T HA 0.268 4.616 4.350 -0.003 0.000 0.276 95 T C 1.114 175.843 174.700 0.047 0.000 0.974 95 T CA -0.525 61.597 62.100 0.037 0.000 0.966 95 T CB 1.213 70.092 68.868 0.019 0.000 1.072 95 T HN 0.739 nan 8.240 nan 0.000 0.538 96 R N 0.281 120.799 120.500 0.030 0.000 2.105 96 R HA -0.097 4.242 4.340 -0.003 0.000 0.239 96 R C 2.382 178.717 176.300 0.059 0.000 1.135 96 R CA 1.554 57.679 56.100 0.041 0.000 0.967 96 R CB -0.272 30.043 30.300 0.025 0.000 0.861 96 R HN 0.779 nan 8.270 nan 0.000 0.442 97 K N -0.598 119.826 120.400 0.040 0.000 2.026 97 K HA -0.109 4.209 4.320 -0.003 0.000 0.208 97 K C 1.938 178.635 176.600 0.160 0.000 1.048 97 K CA 1.663 57.978 56.287 0.048 0.000 0.929 97 K CB -0.361 32.078 32.500 -0.103 0.000 0.713 97 K HN 0.347 nan 8.250 nan 0.000 0.439 98 G N 0.936 109.857 108.800 0.201 0.000 2.418 98 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 98 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 98 G C 1.171 176.128 174.900 0.096 0.000 1.158 98 G CA 0.906 46.150 45.100 0.240 0.000 0.771 98 G HN 0.434 nan 8.290 nan 0.000 0.545 99 E N 0.353 120.623 120.200 0.118 0.000 2.085 99 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 99 E C 2.430 179.064 176.600 0.057 0.000 0.994 99 E CA 1.195 57.694 56.400 0.164 0.000 0.801 99 E CB -0.123 29.691 29.700 0.190 0.000 0.743 99 E HN 0.560 nan 8.360 nan 0.000 0.453 100 E N 0.147 120.385 120.200 0.063 0.000 2.153 100 E HA -0.167 4.181 4.350 -0.003 0.000 0.194 100 E C 2.099 178.693 176.600 -0.011 0.000 0.988 100 E CA 0.941 57.377 56.400 0.060 0.000 0.811 100 E CB 0.089 29.861 29.700 0.120 0.000 0.746 100 E HN 0.072 nan 8.360 nan 0.000 0.466 101 V N 1.492 121.316 119.914 -0.149 0.000 2.237 101 V HA -0.285 3.833 4.120 -0.003 0.000 0.245 101 V C 2.192 178.146 176.094 -0.234 0.000 1.046 101 V CA 1.423 63.451 62.300 -0.453 0.000 1.007 101 V CB -0.464 31.001 31.823 -0.596 0.000 0.638 101 V HN 0.288 nan 8.190 nan 0.000 0.445 102 I N 0.313 120.741 120.570 -0.237 0.000 2.151 102 I HA -0.257 3.912 4.170 -0.003 0.000 0.243 102 I C 2.513 178.462 176.117 -0.279 0.000 1.080 102 I CA 1.702 62.799 61.300 -0.339 0.000 1.339 102 I CB -1.537 35.840 38.000 -1.038 0.000 1.039 102 I HN 0.469 nan 8.210 nan 0.000 0.409 103 E N 0.762 120.823 120.200 -0.231 0.000 2.110 103 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 103 E C 2.187 178.785 176.600 -0.003 0.000 0.988 103 E CA 0.965 57.321 56.400 -0.074 0.000 0.804 103 E CB -0.035 29.671 29.700 0.009 0.000 0.745 103 E HN 0.483 nan 8.360 nan 0.000 0.458 104 K N 0.356 120.767 120.400 0.017 0.000 2.097 104 K HA -0.096 4.222 4.320 -0.003 0.000 0.205 104 K C 2.201 178.823 176.600 0.036 0.000 1.050 104 K CA 0.957 57.286 56.287 0.069 0.000 0.938 104 K CB -0.052 32.560 32.500 0.188 0.000 0.718 104 K HN 0.023 nan 8.250 nan 0.000 0.442 105 V N 1.891 121.804 119.914 -0.002 0.000 2.295 105 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 105 V C 2.239 178.345 176.094 0.019 0.000 1.049 105 V CA 1.594 63.880 62.300 -0.023 0.000 1.024 105 V CB -0.386 31.420 31.823 -0.028 0.000 0.648 105 V HN 0.228 nan 8.190 nan 0.000 0.447 106 I N 0.016 120.608 120.570 0.037 0.000 2.208 106 I HA -0.285 3.884 4.170 -0.003 0.000 0.245 106 I C 2.609 178.763 176.117 0.061 0.000 1.097 106 I CA 2.002 63.341 61.300 0.065 0.000 1.363 106 I CB -0.364 37.681 38.000 0.076 0.000 1.051 106 I HN 0.415 nan 8.210 nan 0.000 0.413 107 E N 0.993 121.223 120.200 0.049 0.000 2.077 107 E HA -0.303 4.045 4.350 -0.003 0.000 0.193 107 E C 2.312 178.944 176.600 0.053 0.000 0.989 107 E CA 1.215 57.647 56.400 0.053 0.000 0.800 107 E CB 0.031 29.761 29.700 0.050 0.000 0.746 107 E HN 0.230 nan 8.360 nan 0.000 0.452 108 R N 0.935 121.458 120.500 0.039 0.000 2.096 108 R HA -0.099 4.240 4.340 -0.003 0.000 0.235 108 R C 2.198 178.534 176.300 0.059 0.000 1.127 108 R CA 1.705 57.822 56.100 0.028 0.000 0.968 108 R CB -0.219 30.071 30.300 -0.017 0.000 0.861 108 R HN 0.090 nan 8.270 nan 0.000 0.440 109 R N 0.254 120.792 120.500 0.064 0.000 2.066 109 R HA -0.063 4.275 4.340 -0.003 0.000 0.232 109 R C 2.337 178.730 176.300 0.156 0.000 1.131 109 R CA 1.870 58.044 56.100 0.123 0.000 0.955 109 R CB -0.343 30.014 30.300 0.094 0.000 0.851 109 R HN 0.390 nan 8.270 nan 0.000 0.432 110 E N 0.452 120.715 120.200 0.104 0.000 2.086 110 E HA -0.216 4.132 4.350 -0.003 0.000 0.200 110 E C 1.697 178.349 176.600 0.087 0.000 1.012 110 E CA 1.398 57.848 56.400 0.083 0.000 0.812 110 E CB -0.113 29.627 29.700 0.067 0.000 0.743 110 E HN 0.303 nan 8.360 nan 0.000 0.453 111 N N 0.036 118.796 118.700 0.100 0.000 2.244 111 N HA -0.126 4.613 4.740 -0.003 0.000 0.183 111 N C 1.471 177.069 175.510 0.148 0.000 1.016 111 N CA 0.582 53.690 53.050 0.097 0.000 0.866 111 N CB -0.311 38.225 38.487 0.082 0.000 0.980 111 N HN 0.113 nan 8.380 nan 0.000 0.430 112 F N 1.506 121.455 119.950 -0.003 0.000 2.134 112 F HA 0.015 4.540 4.527 -0.003 0.000 0.299 112 F C 1.949 177.747 175.800 -0.004 0.000 1.097 112 F CA 0.832 58.827 58.000 -0.007 0.000 1.264 112 F CB -0.432 38.559 39.000 -0.014 0.000 1.001 112 F HN -0.107 nan 8.300 nan 0.000 0.479 113 I N 0.111 120.667 120.570 -0.023 0.000 2.315 113 I HA -0.239 3.930 4.170 -0.003 0.000 0.248 113 I C 2.495 178.560 176.117 -0.088 0.000 1.117 113 I CA 1.395 62.619 61.300 -0.126 0.000 1.404 113 I CB -0.559 37.420 38.000 -0.036 0.000 1.071 113 I HN 0.196 nan 8.210 nan 0.000 0.419 114 E N 1.225 121.410 120.200 -0.024 0.000 2.077 114 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 114 E C 2.047 178.629 176.600 -0.031 0.000 0.989 114 E CA 1.104 57.495 56.400 -0.016 0.000 0.800 114 E CB 0.173 29.880 29.700 0.012 0.000 0.746 114 E HN 0.385 nan 8.360 nan 0.000 0.452 115 K N 0.341 120.721 120.400 -0.033 0.000 2.063 115 K HA -0.167 4.152 4.320 -0.003 0.000 0.208 115 K C 2.282 178.831 176.600 -0.085 0.000 1.048 115 K CA 1.185 57.449 56.287 -0.039 0.000 0.928 115 K CB -0.446 32.047 32.500 -0.012 0.000 0.713 115 K HN 0.300 nan 8.250 nan 0.000 0.442 116 I N 1.869 122.343 120.570 -0.160 0.000 2.163 116 I HA -0.279 3.889 4.170 -0.003 0.000 0.243 116 I C 2.741 178.799 176.117 -0.099 0.000 1.085 116 I CA 1.945 63.144 61.300 -0.168 0.000 1.347 116 I CB -1.018 36.829 38.000 -0.255 0.000 1.044 116 I HN 0.306 nan 8.210 nan 0.000 0.408 117 T N -2.350 112.157 114.554 -0.078 0.000 2.929 117 T HA -0.103 4.245 4.350 -0.003 0.000 0.271 117 T C 1.895 176.575 174.700 -0.034 0.000 1.085 117 T CA 1.554 63.626 62.100 -0.047 0.000 1.125 117 T CB -0.351 68.498 68.868 -0.031 0.000 0.874 117 T HN 0.215 nan 8.240 nan 0.000 0.494 118 S N 1.834 117.514 115.700 -0.034 0.000 2.357 118 S HA -0.052 4.416 4.470 -0.003 0.000 0.221 118 S C 1.765 176.351 174.600 -0.024 0.000 1.031 118 S CA 1.128 59.314 58.200 -0.023 0.000 0.982 118 S CB -0.440 62.751 63.200 -0.017 0.000 0.853 118 S HN 0.564 nan 8.310 nan 0.000 0.458 119 D N 1.651 122.031 120.400 -0.033 0.000 2.218 119 D HA -0.010 4.628 4.640 -0.003 0.000 0.204 119 D C 1.672 177.954 176.300 -0.029 0.000 0.976 119 D CA 0.695 54.677 54.000 -0.030 0.000 0.853 119 D CB -0.282 40.495 40.800 -0.037 0.000 0.939 119 D HN 0.342 nan 8.370 nan 0.000 0.481 120 L N -0.518 120.685 121.223 -0.034 0.000 2.270 120 L HA 0.229 4.568 4.340 -0.003 0.000 0.210 120 L C 1.301 178.160 176.870 -0.019 0.000 1.104 120 L CA 0.401 55.223 54.840 -0.029 0.000 0.804 120 L CB -0.510 41.529 42.059 -0.035 0.000 0.937 120 L HN 0.074 nan 8.230 nan 0.000 0.450 121 G N 0.211 109.001 108.800 -0.016 0.000 2.707 121 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.686 121 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.686 121 G C 0.065 174.961 174.900 -0.006 0.000 1.315 121 G CA -0.126 44.968 45.100 -0.009 0.000 0.832 121 G HN 0.069 nan 8.290 nan 0.000 0.573 122 K N -0.231 120.168 120.400 -0.002 0.000 2.076 122 K HA 0.012 4.331 4.320 -0.003 0.000 0.204 122 K C 2.332 178.935 176.600 0.006 0.000 1.051 122 K CA 1.455 57.742 56.287 0.001 0.000 0.949 122 K CB -0.022 32.480 32.500 0.002 0.000 0.726 122 K HN 0.592 nan 8.250 nan 0.000 0.443 123 E N 1.247 121.451 120.200 0.007 0.000 2.047 123 E HA -0.209 4.140 4.350 -0.003 0.000 0.191 123 E C 2.022 178.634 176.600 0.019 0.000 0.987 123 E CA 1.228 57.636 56.400 0.013 0.000 0.799 123 E CB 0.181 29.888 29.700 0.012 0.000 0.752 123 E HN 0.095 nan 8.360 nan 0.000 0.449 124 K N 0.047 120.455 120.400 0.012 0.000 2.097 124 K HA -0.094 4.225 4.320 -0.003 0.000 0.205 124 K C 2.287 178.897 176.600 0.017 0.000 1.050 124 K CA 1.281 57.576 56.287 0.013 0.000 0.938 124 K CB -0.011 32.487 32.500 -0.003 0.000 0.718 124 K HN -0.020 nan 8.250 nan 0.000 0.442 125 S N 0.422 116.126 115.700 0.007 0.000 2.370 125 S HA -0.117 4.351 4.470 -0.003 0.000 0.226 125 S C 1.944 176.556 174.600 0.020 0.000 1.033 125 S CA 1.634 59.837 58.200 0.005 0.000 1.011 125 S CB -0.158 63.039 63.200 -0.004 0.000 0.852 125 S HN 0.318 nan 8.310 nan 0.000 0.457 126 S N 0.618 116.331 115.700 0.023 0.000 2.402 126 S HA 0.003 4.471 4.470 -0.003 0.000 0.229 126 S C 1.825 176.453 174.600 0.047 0.000 1.021 126 S CA 0.906 59.122 58.200 0.026 0.000 0.974 126 S CB -0.109 63.102 63.200 0.018 0.000 0.800 126 S HN 0.404 nan 8.310 nan 0.000 0.484 127 K N 0.989 121.433 120.400 0.074 0.000 2.057 127 K HA 0.096 4.414 4.320 -0.003 0.000 0.206 127 K C 1.869 178.615 176.600 0.243 0.000 1.050 127 K CA 0.946 57.325 56.287 0.152 0.000 0.935 127 K CB -0.156 32.444 32.500 0.166 0.000 0.715 127 K HN 0.285 nan 8.250 nan 0.000 0.439 128 I N 0.742 121.398 120.570 0.143 0.000 2.226 128 I HA -0.270 3.899 4.170 -0.003 0.000 0.245 128 I C 2.185 178.372 176.117 0.117 0.000 1.100 128 I CA 0.590 61.964 61.300 0.123 0.000 1.374 128 I CB -0.212 37.810 38.000 0.036 0.000 1.057 128 I HN 0.195 nan 8.210 nan 0.000 0.413 129 L N 1.055 122.319 121.223 0.070 0.000 2.012 129 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 129 L C 1.981 178.874 176.870 0.039 0.000 1.073 129 L CA 2.031 56.898 54.840 0.046 0.000 0.748 129 L CB -0.837 41.236 42.059 0.024 0.000 0.891 129 L HN 0.180 nan 8.230 nan 0.000 0.431 130 D N -1.300 119.113 120.400 0.022 0.000 2.116 130 D HA -0.254 4.385 4.640 -0.003 0.000 0.193 130 D C 2.127 178.366 176.300 -0.102 0.000 0.998 130 D CA 1.810 55.771 54.000 -0.065 0.000 0.836 130 D CB -0.347 40.371 40.800 -0.138 0.000 0.951 130 D HN 0.431 nan 8.370 nan 0.000 0.449 131 Y N 0.588 120.895 120.300 0.012 0.000 2.293 131 Y HA -0.013 4.535 4.550 -0.003 0.000 0.291 131 Y C 2.457 178.375 175.900 0.029 0.000 1.137 131 Y CA 0.504 58.617 58.100 0.022 0.000 1.202 131 Y CB -0.237 38.237 38.460 0.023 0.000 0.990 131 Y HN -0.040 nan 8.280 nan 0.000 0.537 132 L N -0.317 120.998 121.223 0.154 0.000 2.093 132 L HA -0.230 4.109 4.340 -0.003 0.000 0.208 132 L C 2.227 179.133 176.870 0.059 0.000 1.085 132 L CA 1.424 56.322 54.840 0.097 0.000 0.755 132 L CB -0.440 41.656 42.059 0.063 0.000 0.904 132 L HN 0.188 nan 8.230 nan 0.000 0.435 133 K N -0.038 120.381 120.400 0.032 0.000 2.026 133 K HA -0.245 4.073 4.320 -0.003 0.000 0.208 133 K C 2.022 178.624 176.600 0.004 0.000 1.048 133 K CA 1.553 57.843 56.287 0.007 0.000 0.929 133 K CB -0.101 32.390 32.500 -0.014 0.000 0.713 133 K HN 0.273 nan 8.250 nan 0.000 0.439 134 E N 0.858 121.056 120.200 -0.003 0.000 2.077 134 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 134 E C 2.041 178.664 176.600 0.038 0.000 0.989 134 E CA 0.801 57.201 56.400 -0.001 0.000 0.800 134 E CB 0.019 29.698 29.700 -0.034 0.000 0.746 134 E HN 0.103 nan 8.360 nan 0.000 0.452 135 L N 1.708 122.979 121.223 0.080 0.000 2.012 135 L HA -0.208 4.131 4.340 -0.003 0.000 0.210 135 L C 2.284 179.184 176.870 0.050 0.000 1.073 135 L CA 1.901 56.796 54.840 0.092 0.000 0.748 135 L CB -0.488 41.664 42.059 0.155 0.000 0.891 135 L HN -0.020 nan 8.230 nan 0.000 0.431 136 K N -0.236 120.185 120.400 0.035 0.000 2.057 136 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 136 K C 1.976 178.575 176.600 -0.002 0.000 1.049 136 K CA 1.487 57.778 56.287 0.006 0.000 0.931 136 K CB -0.768 31.730 32.500 -0.003 0.000 0.714 136 K HN 0.513 nan 8.250 nan 0.000 0.440 137 G N 0.737 109.540 108.800 0.004 0.000 2.418 137 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.217 137 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.217 137 G C 1.654 176.560 174.900 0.011 0.000 1.158 137 G CA 0.834 45.937 45.100 0.004 0.000 0.771 137 G HN 0.199 nan 8.290 nan 0.000 0.545 138 V N 0.838 120.759 119.914 0.012 0.000 2.427 138 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 138 V C 2.668 178.771 176.094 0.015 0.000 1.051 138 V CA 2.101 64.408 62.300 0.011 0.000 1.048 138 V CB -0.327 31.500 31.823 0.006 0.000 0.666 138 V HN 0.484 nan 8.190 nan 0.000 0.456 139 M N -0.180 119.427 119.600 0.012 0.000 2.086 139 M HA -0.229 4.249 4.480 -0.003 0.000 0.261 139 M C 2.226 178.554 176.300 0.046 0.000 1.067 139 M CA 2.165 57.473 55.300 0.015 0.000 1.116 139 M CB -0.178 32.415 32.600 -0.012 0.000 1.348 139 M HN 0.353 nan 8.290 nan 0.000 0.407 140 E N -0.125 120.091 120.200 0.026 0.000 2.110 140 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 140 E C 2.097 178.765 176.600 0.113 0.000 0.988 140 E CA 1.311 57.749 56.400 0.063 0.000 0.804 140 E CB -0.043 29.671 29.700 0.023 0.000 0.745 140 E HN 0.447 nan 8.360 nan 0.000 0.458 141 R N 0.184 120.726 120.500 0.069 0.000 2.115 141 R HA -0.042 4.296 4.340 -0.003 0.000 0.230 141 R C 1.546 177.885 176.300 0.065 0.000 1.111 141 R CA 1.353 57.488 56.100 0.057 0.000 0.976 141 R CB 0.040 30.359 30.300 0.031 0.000 0.870 141 R HN 0.179 nan 8.270 nan 0.000 0.445 142 N N -0.297 118.450 118.700 0.078 0.000 2.412 142 N HA -0.092 4.646 4.740 -0.003 0.000 0.184 142 N C -0.527 175.060 175.510 0.128 0.000 1.101 142 N CA 0.163 53.257 53.050 0.075 0.000 0.881 142 N CB 0.244 38.761 38.487 0.051 0.000 0.969 142 N HN 0.052 nan 8.380 nan 0.000 0.459 143 F N 2.283 122.228 119.950 -0.008 0.000 2.421 143 F HA 0.200 4.727 4.527 -0.001 0.000 0.358 143 F C 0.295 176.092 175.800 -0.005 0.000 1.115 143 F CA -0.735 57.262 58.000 -0.006 0.000 1.160 143 F CB 0.495 39.492 39.000 -0.004 0.000 1.123 143 F HN -0.279 nan 8.300 nan 0.000 0.508 144 S N 6.111 121.553 115.700 -0.430 0.000 2.584 144 S HA 0.478 4.946 4.470 -0.003 0.000 0.273 144 S C -0.188 174.065 174.600 -0.579 0.000 1.311 144 S CA -0.690 57.282 58.200 -0.380 0.000 1.034 144 S CB 1.202 64.262 63.200 -0.234 0.000 0.939 144 S HN 0.641 nan 8.310 nan 0.000 0.513 145 K N 0.000 120.208 120.400 -0.320 0.000 2.780 145 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 145 K CA 0.000 56.135 56.287 -0.254 0.000 0.838 145 K CB 0.000 32.404 32.500 -0.159 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543