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 2an6_1_C DATA FIRST_RESID 92 DATA SEQUENCE NSVLFPCKYA SSGCEITLPH TEKAEHEELC EFRPYSCPCP GASCKWQGSL DATA SEQUENCE DAVMPHLMHQ HKSITTLQGE DIVFLATDIN LPGAVDWVMM QSCFGFHFML DATA SEQUENCE VLEKQEKYDG HQQFFAIVQL IGTRKQAENF AYRLELNGHR RRLTWEATPR DATA SEQUENCE SIHEGIATAI MNSDCLVFDT SIAQLFAENG NLGINVTISM C 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 92 N HA 0.000 nan 4.740 nan 0.000 0.220 92 N C 0.000 175.519 175.510 0.015 0.000 1.280 92 N CA 0.000 53.059 53.050 0.016 0.000 0.885 92 N CB 0.000 38.493 38.487 0.010 0.000 1.341 93 S N 0.867 116.569 115.700 0.002 0.000 2.437 93 S HA 0.335 4.814 4.470 0.014 0.000 0.304 93 S C -0.382 174.198 174.600 -0.034 0.000 1.167 93 S CA -0.247 57.950 58.200 -0.004 0.000 1.106 93 S CB -0.213 62.982 63.200 -0.008 0.000 1.099 93 S HN 0.259 nan 8.310 nan 0.000 0.524 94 V N 6.695 126.587 119.914 -0.037 0.000 2.443 94 V HA 0.389 4.518 4.120 0.014 0.000 0.293 94 V C -0.274 175.695 176.094 -0.207 0.000 1.021 94 V CA -0.675 61.536 62.300 -0.150 0.000 0.848 94 V CB 1.448 33.192 31.823 -0.132 0.000 0.998 94 V HN 0.672 nan 8.190 nan 0.000 0.424 95 L N 5.022 126.078 121.223 -0.277 0.000 2.343 95 L HA 0.694 5.043 4.340 0.014 0.000 0.275 95 L C -0.869 175.744 176.870 -0.428 0.000 1.056 95 L CA -0.281 54.441 54.840 -0.196 0.000 0.804 95 L CB 1.104 43.104 42.059 -0.099 0.000 1.203 95 L HN 0.400 nan 8.230 nan 0.000 0.440 96 F N 1.253 121.216 119.950 0.022 0.000 2.563 96 F HA 0.557 5.093 4.527 0.015 0.000 0.316 96 F C -2.185 173.625 175.800 0.015 0.000 1.076 96 F CA -2.253 55.760 58.000 0.023 0.000 0.921 96 F CB 1.708 40.737 39.000 0.048 0.000 1.209 96 F HN 0.261 nan 8.300 nan 0.000 0.462 97 P HA 0.087 nan 4.420 nan 0.000 0.276 97 P C -0.509 176.852 177.300 0.102 0.000 1.244 97 P CA -0.380 62.782 63.100 0.102 0.000 0.801 97 P CB 1.269 33.007 31.700 0.065 0.000 1.006 98 C N 3.390 122.743 119.300 0.089 0.000 2.644 98 C HA 0.124 4.593 4.460 0.014 0.000 0.417 98 C C 2.402 177.380 174.990 -0.020 0.000 1.304 98 C CA -0.210 58.863 59.018 0.092 0.000 2.035 98 C CB -1.007 26.866 27.740 0.223 0.000 2.673 98 C HN 0.798 nan 8.230 nan 0.000 0.602 99 K N 2.494 122.799 120.400 -0.158 0.000 2.089 99 K HA -0.209 4.120 4.320 0.014 0.000 0.210 99 K C 0.360 176.741 176.600 -0.365 0.000 1.048 99 K CA 2.147 58.225 56.287 -0.348 0.000 0.926 99 K CB -0.267 31.880 32.500 -0.587 0.000 0.714 99 K HN 0.911 nan 8.250 nan 0.000 0.448 100 Y N -0.409 119.895 120.300 0.007 0.000 2.811 100 Y HA 0.370 4.929 4.550 0.014 0.000 0.330 100 Y C 1.321 177.179 175.900 -0.070 0.000 1.081 100 Y CA -0.152 57.941 58.100 -0.012 0.000 1.408 100 Y CB -0.094 38.381 38.460 0.025 0.000 1.235 100 Y HN 0.066 nan 8.280 nan 0.000 0.529 101 A N 0.328 123.158 122.820 0.018 0.000 2.070 101 A HA -0.167 4.162 4.320 0.014 0.000 0.220 101 A C 2.038 179.560 177.584 -0.104 0.000 1.159 101 A CA 1.761 53.759 52.037 -0.064 0.000 0.656 101 A CB -0.566 18.413 19.000 -0.034 0.000 0.800 101 A HN 0.465 nan 8.150 nan 0.000 0.453 102 S N -1.263 114.411 115.700 -0.043 0.000 2.597 102 S HA 0.214 4.693 4.470 0.014 0.000 0.224 102 S C 0.601 175.188 174.600 -0.021 0.000 0.955 102 S CA 0.340 58.517 58.200 -0.038 0.000 0.933 102 S CB 0.134 63.325 63.200 -0.015 0.000 0.788 102 S HN 0.227 nan 8.310 nan 0.000 0.488 103 S N 1.626 117.309 115.700 -0.028 0.000 2.537 103 S HA 0.533 5.011 4.470 0.014 0.000 0.246 103 S C 1.045 175.427 174.600 -0.364 0.000 1.036 103 S CA -0.144 58.032 58.200 -0.040 0.000 1.041 103 S CB 0.008 63.286 63.200 0.130 0.000 0.799 103 S HN 0.951 nan 8.310 nan 0.000 0.456 104 G N 1.169 109.730 108.800 -0.399 0.000 2.272 104 G HA2 -0.272 3.696 3.960 0.014 0.000 0.280 104 G HA3 -0.272 3.696 3.960 0.014 0.000 0.280 104 G C 0.204 174.465 174.900 -1.065 0.000 1.067 104 G CA 0.109 44.875 45.100 -0.556 0.000 0.902 104 G HN 0.624 nan 8.290 nan 0.000 0.500 105 C N -0.866 117.950 119.300 -0.806 0.000 2.398 105 C HA 0.740 5.209 4.460 0.014 0.000 0.364 105 C C 1.517 176.412 174.990 -0.157 0.000 1.219 105 C CA 0.039 58.768 59.018 -0.482 0.000 2.312 105 C CB 1.585 29.280 27.740 -0.074 0.000 2.428 105 C HN 0.674 nan 8.230 nan 0.000 0.564 106 E N 1.657 121.841 120.200 -0.025 0.000 2.541 106 E HA 0.178 4.537 4.350 0.014 0.000 0.219 106 E C 0.427 177.031 176.600 0.006 0.000 0.922 106 E CA -0.124 56.267 56.400 -0.014 0.000 1.095 106 E CB 0.331 30.025 29.700 -0.011 0.000 1.112 106 E HN 0.740 nan 8.360 nan 0.000 0.516 107 I N 1.955 122.537 120.570 0.021 0.000 2.692 107 I HA 0.096 4.275 4.170 0.014 0.000 0.284 107 I C 0.308 176.418 176.117 -0.010 0.000 1.159 107 I CA 0.207 61.488 61.300 -0.032 0.000 1.423 107 I CB -0.120 37.779 38.000 -0.168 0.000 1.380 107 I HN -0.078 nan 8.210 nan 0.000 0.580 108 T N 5.130 119.672 114.554 -0.020 0.000 2.991 108 T HA 0.712 5.071 4.350 0.014 0.000 0.347 108 T C -0.647 174.055 174.700 0.004 0.000 1.122 108 T CA -0.632 61.470 62.100 0.003 0.000 1.062 108 T CB 0.313 69.170 68.868 -0.019 0.000 1.043 108 T HN 0.510 nan 8.240 nan 0.000 0.491 109 L N 4.567 125.818 121.223 0.046 0.000 2.342 109 L HA 0.639 4.987 4.340 0.014 0.000 0.271 109 L C -2.095 174.861 176.870 0.143 0.000 1.008 109 L CA -2.924 51.947 54.840 0.051 0.000 0.818 109 L CB 2.555 44.622 42.059 0.013 0.000 1.296 109 L HN 0.373 nan 8.230 nan 0.000 0.427 110 P HA -0.049 nan 4.420 nan 0.000 0.271 110 P C -0.100 177.331 177.300 0.219 0.000 1.244 110 P CA 0.030 63.256 63.100 0.209 0.000 0.793 110 P CB 0.800 32.573 31.700 0.122 0.000 0.984 111 H N 0.694 119.872 119.070 0.181 0.000 2.326 111 H HA -0.137 4.428 4.556 0.014 0.000 0.301 111 H C 1.788 177.139 175.328 0.038 0.000 1.081 111 H CA 3.117 59.197 56.048 0.053 0.000 1.334 111 H CB -0.858 28.874 29.762 -0.051 0.000 1.385 111 H HN 0.464 nan 8.280 nan 0.000 0.504 112 T N -0.540 114.045 114.554 0.051 0.000 2.602 112 T HA -0.306 4.053 4.350 0.014 0.000 0.264 112 T C 1.614 176.280 174.700 -0.057 0.000 1.085 112 T CA 2.109 64.211 62.100 0.004 0.000 1.164 112 T CB -0.540 68.356 68.868 0.045 0.000 0.860 112 T HN 0.599 nan 8.240 nan 0.000 0.442 113 E N 0.591 120.776 120.200 -0.025 0.000 2.489 113 E HA 0.139 4.498 4.350 0.014 0.000 0.193 113 E C 2.109 178.695 176.600 -0.023 0.000 1.057 113 E CA -0.139 56.253 56.400 -0.014 0.000 0.866 113 E CB 0.099 29.805 29.700 0.010 0.000 0.916 113 E HN 0.468 nan 8.360 nan 0.000 0.500 114 K N 1.590 121.930 120.400 -0.099 0.000 1.979 114 K HA -0.045 4.284 4.320 0.014 0.000 0.213 114 K C 2.174 178.740 176.600 -0.056 0.000 1.036 114 K CA 1.141 57.386 56.287 -0.071 0.000 0.954 114 K CB -0.292 32.119 32.500 -0.148 0.000 0.743 114 K HN 0.087 nan 8.250 nan 0.000 0.443 115 A N 1.826 124.541 122.820 -0.176 0.000 1.971 115 A HA -0.296 4.033 4.320 0.014 0.000 0.222 115 A C 2.065 179.635 177.584 -0.023 0.000 1.182 115 A CA 2.425 54.406 52.037 -0.094 0.000 0.649 115 A CB -0.821 18.112 19.000 -0.112 0.000 0.818 115 A HN 0.714 nan 8.150 nan 0.000 0.458 116 E N -1.134 119.059 120.200 -0.011 0.000 2.055 116 E HA -0.357 4.001 4.350 0.014 0.000 0.209 116 E C 1.879 178.526 176.600 0.078 0.000 1.036 116 E CA 2.040 58.459 56.400 0.031 0.000 0.849 116 E CB -0.315 29.405 29.700 0.034 0.000 0.767 116 E HN 0.910 nan 8.360 nan 0.000 0.461 117 H N -0.053 119.026 119.070 0.014 0.000 2.524 117 H HA 0.059 4.624 4.556 0.015 0.000 0.282 117 H C 1.591 176.963 175.328 0.074 0.000 1.016 117 H CA 1.163 57.238 56.048 0.045 0.000 1.270 117 H CB 0.178 29.970 29.762 0.049 0.000 1.394 117 H HN 0.215 nan 8.280 nan 0.000 0.568 118 E N 0.286 120.470 120.200 -0.025 0.000 2.401 118 E HA -0.141 4.218 4.350 0.014 0.000 0.199 118 E C 1.197 177.798 176.600 0.001 0.000 1.023 118 E CA 1.059 57.441 56.400 -0.029 0.000 0.859 118 E CB 0.179 29.866 29.700 -0.021 0.000 0.780 118 E HN 0.791 nan 8.360 nan 0.000 0.523 119 E N -0.033 120.137 120.200 -0.049 0.000 2.244 119 E HA 0.055 4.414 4.350 0.014 0.000 0.196 119 E C 1.225 177.801 176.600 -0.040 0.000 0.939 119 E CA 0.047 56.413 56.400 -0.056 0.000 0.884 119 E CB 0.240 29.922 29.700 -0.030 0.000 0.850 119 E HN 0.130 nan 8.360 nan 0.000 0.481 120 L N 1.349 122.546 121.223 -0.043 0.000 2.779 120 L HA 0.179 4.528 4.340 0.014 0.000 0.239 120 L C 0.190 177.023 176.870 -0.063 0.000 1.245 120 L CA -0.381 54.451 54.840 -0.012 0.000 1.064 120 L CB 0.093 42.174 42.059 0.037 0.000 1.350 120 L HN 0.091 nan 8.230 nan 0.000 0.455 121 C N -0.000 119.217 119.300 -0.138 0.000 2.322 121 C HA 0.139 4.607 4.460 0.014 0.000 0.324 121 C C 1.946 176.877 174.990 -0.098 0.000 1.284 121 C CA -0.654 58.251 59.018 -0.189 0.000 1.606 121 C CB 1.095 28.629 27.740 -0.343 0.000 2.251 121 C HN 0.766 nan 8.230 nan 0.000 0.502 122 E N 2.475 122.614 120.200 -0.101 0.000 2.136 122 E HA -0.257 4.101 4.350 0.014 0.000 0.202 122 E C 0.685 177.042 176.600 -0.405 0.000 1.019 122 E CA 2.176 58.383 56.400 -0.321 0.000 0.819 122 E CB -0.072 29.258 29.700 -0.617 0.000 0.739 122 E HN 0.873 nan 8.360 nan 0.000 0.458 123 F N 0.317 120.207 119.950 -0.101 0.000 2.765 123 F HA 0.178 4.714 4.527 0.014 0.000 0.302 123 F C 1.235 176.770 175.800 -0.442 0.000 1.111 123 F CA -0.174 57.731 58.000 -0.158 0.000 1.359 123 F CB 0.007 38.983 39.000 -0.040 0.000 1.097 123 F HN -0.157 nan 8.300 nan 0.000 0.577 124 R N 3.114 123.257 120.500 -0.596 0.000 2.502 124 R HA 0.049 4.398 4.340 0.014 0.000 0.292 124 R C -2.697 173.196 176.300 -0.678 0.000 0.998 124 R CA -1.326 54.075 56.100 -1.164 0.000 1.056 124 R CB 0.124 29.812 30.300 -1.020 0.000 0.939 124 R HN -0.072 nan 8.270 nan 0.000 0.411 125 P HA 0.129 nan 4.420 nan 0.000 0.279 125 P C -1.467 175.561 177.300 -0.454 0.000 1.239 125 P CA -0.083 62.814 63.100 -0.339 0.000 0.789 125 P CB 0.500 32.076 31.700 -0.206 0.000 0.933 126 Y N -0.085 120.203 120.300 -0.020 0.000 2.364 126 Y HA 0.411 4.969 4.550 0.014 0.000 0.340 126 Y C 1.042 176.997 175.900 0.091 0.000 0.975 126 Y CA -0.462 57.693 58.100 0.092 0.000 1.089 126 Y CB 1.485 40.053 38.460 0.180 0.000 1.192 126 Y HN 0.300 nan 8.280 nan 0.000 0.454 127 S N 0.509 116.345 115.700 0.227 0.000 2.672 127 S HA 0.253 4.732 4.470 0.014 0.000 0.276 127 S C -0.042 174.763 174.600 0.341 0.000 1.207 127 S CA -1.043 57.294 58.200 0.228 0.000 1.002 127 S CB 1.164 64.432 63.200 0.113 0.000 0.998 127 S HN 0.882 nan 8.310 nan 0.000 0.542 128 C N 4.032 123.560 119.300 0.380 0.000 2.419 128 C HA 0.158 4.627 4.460 0.014 0.000 0.398 128 C C -1.230 173.868 174.990 0.180 0.000 1.498 128 C CA -1.087 58.128 59.018 0.328 0.000 1.494 128 C CB -0.559 27.377 27.740 0.327 0.000 2.485 128 C HN 0.716 nan 8.230 nan 0.000 0.608 129 P HA 0.131 nan 4.420 nan 0.000 0.254 129 P C -0.043 177.260 177.300 0.006 0.000 1.631 129 P CA 0.163 63.308 63.100 0.075 0.000 0.861 129 P CB -0.435 31.295 31.700 0.050 0.000 1.663 130 C N 2.251 121.543 119.300 -0.013 0.000 2.382 130 C HA 0.445 4.913 4.460 0.014 0.000 0.327 130 C C -0.622 174.343 174.990 -0.041 0.000 1.250 130 C CA -2.084 56.878 59.018 -0.094 0.000 1.707 130 C CB 1.293 28.880 27.740 -0.254 0.000 2.272 130 C HN 0.222 nan 8.230 nan 0.000 0.506 131 P HA -0.029 nan 4.420 nan 0.000 0.217 131 P C 1.534 178.821 177.300 -0.022 0.000 1.150 131 P CA 1.902 64.992 63.100 -0.016 0.000 0.832 131 P CB -0.087 31.612 31.700 -0.002 0.000 0.787 132 G N 1.392 110.167 108.800 -0.041 0.000 2.556 132 G HA2 -0.248 3.721 3.960 0.014 0.000 0.220 132 G HA3 -0.248 3.721 3.960 0.014 0.000 0.220 132 G C 1.241 176.146 174.900 0.009 0.000 1.156 132 G CA 2.081 47.171 45.100 -0.017 0.000 0.766 132 G HN 0.536 nan 8.290 nan 0.000 0.583 133 A N -1.523 121.310 122.820 0.022 0.000 2.816 133 A HA -0.196 4.133 4.320 0.014 0.000 0.270 133 A C 1.943 179.560 177.584 0.056 0.000 1.413 133 A CA 1.953 54.015 52.037 0.041 0.000 0.866 133 A CB -1.790 17.223 19.000 0.021 0.000 1.032 133 A HN 0.821 nan 8.150 nan 0.000 0.642 134 S N -1.865 113.881 115.700 0.077 0.000 2.427 134 S HA 0.070 4.549 4.470 0.014 0.000 0.224 134 S C 1.189 175.857 174.600 0.114 0.000 1.047 134 S CA 0.469 58.717 58.200 0.081 0.000 0.953 134 S CB -0.347 62.900 63.200 0.078 0.000 0.824 134 S HN 1.401 nan 8.310 nan 0.000 0.502 135 C N 3.629 123.037 119.300 0.180 0.000 2.465 135 C HA 0.125 4.594 4.460 0.014 0.000 0.402 135 C C 1.448 176.558 174.990 0.201 0.000 1.448 135 C CA 0.284 59.450 59.018 0.247 0.000 1.589 135 C CB -0.410 27.595 27.740 0.441 0.000 2.535 135 C HN 0.350 nan 8.230 nan 0.000 0.600 136 K N 3.879 124.386 120.400 0.179 0.000 2.367 136 K HA 0.164 4.493 4.320 0.014 0.000 0.194 136 K C 0.223 176.898 176.600 0.126 0.000 1.027 136 K CA -0.184 56.177 56.287 0.123 0.000 1.075 136 K CB -0.069 32.475 32.500 0.074 0.000 0.845 136 K HN 0.860 nan 8.250 nan 0.000 0.529 137 W N 2.148 123.424 121.300 -0.040 0.000 2.345 137 W HA -0.090 4.579 4.660 0.014 0.000 0.346 137 W C -0.347 176.092 176.519 -0.134 0.000 1.243 137 W CA 1.014 58.261 57.345 -0.164 0.000 1.327 137 W CB 0.448 29.606 29.460 -0.503 0.000 1.187 137 W HN 0.044 nan 8.180 nan 0.000 0.588 138 Q N 3.193 122.240 119.800 -1.255 0.000 2.320 138 Q HA 0.567 4.916 4.340 0.014 0.000 0.272 138 Q C -0.433 174.453 176.000 -1.857 0.000 1.023 138 Q CA -0.570 54.505 55.803 -1.214 0.000 0.855 138 Q CB 2.202 30.622 28.738 -0.529 0.000 1.367 138 Q HN 0.730 nan 8.270 nan 0.000 0.406 139 G N 0.406 108.413 108.800 -1.322 0.000 2.559 139 G HA2 0.450 4.419 3.960 0.014 0.000 0.291 139 G HA3 0.450 4.419 3.960 0.014 0.000 0.291 139 G C -0.698 174.192 174.900 -0.017 0.000 1.424 139 G CA -0.342 44.394 45.100 -0.606 0.000 0.786 139 G HN 0.593 nan 8.290 nan 0.000 0.485 140 S N -0.826 114.901 115.700 0.046 0.000 2.598 140 S HA 0.157 4.635 4.470 0.014 0.000 0.256 140 S C 1.638 176.360 174.600 0.203 0.000 1.350 140 S CA 0.109 58.364 58.200 0.091 0.000 0.984 140 S CB 0.717 63.912 63.200 -0.008 0.000 0.930 140 S HN 0.875 nan 8.310 nan 0.000 0.577 141 L N 0.057 121.369 121.223 0.147 0.000 2.083 141 L HA -0.104 4.245 4.340 0.014 0.000 0.209 141 L C 1.566 178.418 176.870 -0.030 0.000 1.083 141 L CA 1.764 56.576 54.840 -0.048 0.000 0.752 141 L CB -0.499 41.496 42.059 -0.107 0.000 0.899 141 L HN 0.685 nan 8.230 nan 0.000 0.433 142 D N -0.350 120.055 120.400 0.007 0.000 2.277 142 D HA -0.030 4.618 4.640 0.014 0.000 0.208 142 D C 1.969 178.289 176.300 0.033 0.000 0.962 142 D CA 1.012 55.010 54.000 -0.003 0.000 0.865 142 D CB 0.023 40.812 40.800 -0.018 0.000 0.939 142 D HN 0.355 nan 8.370 nan 0.000 0.510 143 A N 0.252 123.144 122.820 0.119 0.000 2.235 143 A HA 0.046 4.375 4.320 0.014 0.000 0.208 143 A C 2.017 179.718 177.584 0.194 0.000 1.172 143 A CA 0.339 52.502 52.037 0.210 0.000 0.786 143 A CB -0.222 18.991 19.000 0.356 0.000 0.804 143 A HN 0.101 nan 8.150 nan 0.000 0.479 144 V N -1.005 118.970 119.914 0.102 0.000 2.331 144 V HA -0.175 3.954 4.120 0.014 0.000 0.242 144 V C 2.430 178.420 176.094 -0.173 0.000 1.034 144 V CA 1.901 64.163 62.300 -0.063 0.000 1.027 144 V CB -0.598 31.222 31.823 -0.005 0.000 0.667 144 V HN 0.609 nan 8.190 nan 0.000 0.457 145 M N 0.900 120.427 119.600 -0.122 0.000 2.080 145 M HA -0.039 4.450 4.480 0.014 0.000 0.260 145 M C -0.404 175.789 176.300 -0.178 0.000 1.068 145 M CA 2.097 57.303 55.300 -0.157 0.000 1.109 145 M CB -1.827 30.700 32.600 -0.122 0.000 1.342 145 M HN 0.163 nan 8.290 nan 0.000 0.405 146 P HA -0.213 nan 4.420 nan 0.000 0.213 146 P C 1.418 178.581 177.300 -0.229 0.000 1.170 146 P CA 2.004 65.011 63.100 -0.154 0.000 0.902 146 P CB -0.487 31.095 31.700 -0.196 0.000 0.789 147 H N -0.235 118.570 119.070 -0.442 0.000 2.362 147 H HA -0.179 4.386 4.556 0.014 0.000 0.294 147 H C 1.676 176.805 175.328 -0.331 0.000 1.113 147 H CA 1.853 57.547 56.048 -0.591 0.000 1.253 147 H CB -1.174 27.785 29.762 -1.339 0.000 1.363 147 H HN 0.025 nan 8.280 nan 0.000 0.494 148 L N -0.920 119.990 121.223 -0.523 0.000 2.072 148 L HA -0.096 4.253 4.340 0.014 0.000 0.205 148 L C 2.721 179.457 176.870 -0.222 0.000 1.079 148 L CA 1.367 55.965 54.840 -0.403 0.000 0.752 148 L CB -0.323 41.575 42.059 -0.268 0.000 0.906 148 L HN 0.311 nan 8.230 nan 0.000 0.436 149 M N -1.636 117.869 119.600 -0.158 0.000 2.229 149 M HA -0.138 4.351 4.480 0.014 0.000 0.264 149 M C 2.126 178.390 176.300 -0.060 0.000 1.063 149 M CA 1.354 56.597 55.300 -0.094 0.000 1.114 149 M CB -0.513 32.046 32.600 -0.068 0.000 1.387 149 M HN 0.256 nan 8.290 nan 0.000 0.420 150 H N -0.095 118.854 119.070 -0.201 0.000 2.300 150 H HA -0.078 4.486 4.556 0.014 0.000 0.302 150 H C 1.852 177.059 175.328 -0.202 0.000 1.049 150 H CA 1.400 57.349 56.048 -0.165 0.000 1.254 150 H CB -0.112 29.574 29.762 -0.126 0.000 1.396 150 H HN 0.405 nan 8.280 nan 0.000 0.518 151 Q N -0.070 119.641 119.800 -0.148 0.000 2.389 151 Q HA -0.053 4.296 4.340 0.014 0.000 0.204 151 Q C 0.450 176.177 176.000 -0.456 0.000 0.944 151 Q CA 0.446 56.079 55.803 -0.283 0.000 0.908 151 Q CB 0.483 29.046 28.738 -0.292 0.000 1.002 151 Q HN 0.494 nan 8.270 nan 0.000 0.493 152 H N 0.471 119.390 119.070 -0.252 0.000 2.490 152 H HA 0.070 4.635 4.556 0.015 0.000 0.285 152 H C 1.267 176.503 175.328 -0.152 0.000 1.127 152 H CA 0.024 55.952 56.048 -0.200 0.000 0.993 152 H CB 0.464 30.079 29.762 -0.245 0.000 1.653 152 H HN 0.221 nan 8.280 nan 0.000 0.557 153 K N 0.544 120.899 120.400 -0.075 0.000 2.127 153 K HA -0.208 4.121 4.320 0.014 0.000 0.208 153 K C 1.878 178.449 176.600 -0.049 0.000 1.047 153 K CA 1.682 57.926 56.287 -0.072 0.000 0.927 153 K CB -0.321 32.126 32.500 -0.088 0.000 0.716 153 K HN 0.237 nan 8.250 nan 0.000 0.450 154 S N 2.422 118.104 115.700 -0.031 0.000 2.380 154 S HA -0.197 4.282 4.470 0.014 0.000 0.229 154 S C 1.313 175.896 174.600 -0.028 0.000 1.050 154 S CA 1.044 59.230 58.200 -0.023 0.000 1.100 154 S CB -0.842 62.354 63.200 -0.007 0.000 0.984 154 S HN 0.347 nan 8.310 nan 0.000 0.434 155 I N 3.650 124.204 120.570 -0.027 0.000 3.508 155 I HA -0.092 4.087 4.170 0.014 0.000 0.330 155 I C 0.740 176.819 176.117 -0.063 0.000 1.258 155 I CA 0.813 62.083 61.300 -0.052 0.000 1.416 155 I CB -2.325 35.634 38.000 -0.067 0.000 1.396 155 I HN 0.375 nan 8.210 nan 0.000 0.485 156 T N 6.387 120.902 114.554 -0.065 0.000 2.855 156 T HA 0.156 4.515 4.350 0.014 0.000 0.322 156 T C 0.653 175.303 174.700 -0.083 0.000 1.088 156 T CA 0.219 62.278 62.100 -0.069 0.000 1.104 156 T CB 0.521 69.343 68.868 -0.077 0.000 0.996 156 T HN 0.689 nan 8.240 nan 0.000 0.549 157 T N 2.000 116.513 114.554 -0.068 0.000 2.956 157 T HA 0.571 4.930 4.350 0.014 0.000 0.312 157 T C -1.632 173.045 174.700 -0.038 0.000 1.151 157 T CA -0.595 61.472 62.100 -0.055 0.000 1.024 157 T CB 1.565 70.400 68.868 -0.054 0.000 1.140 157 T HN 0.365 nan 8.240 nan 0.000 0.473 158 L N 3.096 124.306 121.223 -0.022 0.000 2.436 158 L HA 0.583 4.931 4.340 0.014 0.000 0.268 158 L C -0.446 176.425 176.870 0.001 0.000 0.974 158 L CA -0.536 54.294 54.840 -0.017 0.000 0.826 158 L CB 1.939 43.980 42.059 -0.031 0.000 1.291 158 L HN 0.478 nan 8.230 nan 0.000 0.406 159 Q N 2.064 121.862 119.800 -0.003 0.000 2.526 159 Q HA 0.666 5.014 4.340 0.014 0.000 0.207 159 Q C 0.658 176.634 176.000 -0.040 0.000 1.078 159 Q CA 0.585 56.381 55.803 -0.012 0.000 1.041 159 Q CB 0.314 29.044 28.738 -0.014 0.000 1.228 159 Q HN 1.030 nan 8.270 nan 0.000 0.603 160 G N 0.567 109.323 108.800 -0.072 0.000 2.615 160 G HA2 -0.166 3.803 3.960 0.014 0.000 0.218 160 G HA3 -0.166 3.803 3.960 0.014 0.000 0.218 160 G C -0.080 174.732 174.900 -0.148 0.000 1.339 160 G CA 0.368 45.408 45.100 -0.099 0.000 0.884 160 G HN 0.743 nan 8.290 nan 0.000 0.559 161 E N -0.996 119.121 120.200 -0.138 0.000 2.321 161 E HA 0.047 4.406 4.350 0.014 0.000 0.158 161 E C -0.864 175.681 176.600 -0.092 0.000 0.877 161 E CA 0.420 56.720 56.400 -0.168 0.000 1.344 161 E CB -0.138 29.370 29.700 -0.321 0.000 1.630 161 E HN 0.435 nan 8.360 nan 0.000 0.669 162 D N 2.605 122.970 120.400 -0.059 0.000 2.473 162 D HA 0.389 5.038 4.640 0.014 0.000 0.226 162 D C 0.215 176.500 176.300 -0.027 0.000 1.089 162 D CA -0.233 53.748 54.000 -0.032 0.000 0.883 162 D CB 0.943 41.733 40.800 -0.018 0.000 1.029 162 D HN 0.373 nan 8.370 nan 0.000 0.517 163 I N -1.299 119.259 120.570 -0.020 0.000 2.785 163 I HA 0.573 4.752 4.170 0.014 0.000 0.302 163 I C -0.722 175.405 176.117 0.016 0.000 1.069 163 I CA -0.985 60.312 61.300 -0.005 0.000 1.045 163 I CB 2.104 40.099 38.000 -0.009 0.000 1.236 163 I HN -0.217 nan 8.210 nan 0.000 0.429 164 V N 4.826 124.754 119.914 0.024 0.000 2.465 164 V HA 0.245 4.374 4.120 0.014 0.000 0.279 164 V C -0.322 175.843 176.094 0.119 0.000 1.045 164 V CA -0.300 62.026 62.300 0.043 0.000 0.938 164 V CB 1.240 33.074 31.823 0.019 0.000 0.986 164 V HN 0.624 nan 8.190 nan 0.000 0.467 165 F N 6.615 126.523 119.950 -0.069 0.000 2.334 165 F HA 0.502 5.039 4.527 0.017 0.000 0.367 165 F C -0.463 175.275 175.800 -0.104 0.000 1.115 165 F CA -1.102 56.855 58.000 -0.071 0.000 1.116 165 F CB 1.001 39.958 39.000 -0.072 0.000 1.230 165 F HN 0.389 nan 8.300 nan 0.000 0.484 166 L N 7.420 128.874 121.223 0.385 0.000 2.282 166 L HA 0.427 4.776 4.340 0.014 0.000 0.287 166 L C 0.073 177.018 176.870 0.125 0.000 1.075 166 L CA -0.410 54.509 54.840 0.133 0.000 0.839 166 L CB 0.251 42.353 42.059 0.072 0.000 1.219 166 L HN 0.659 nan 8.230 nan 0.000 0.434 167 A N 3.716 126.424 122.820 -0.188 0.000 2.505 167 A HA 0.307 4.635 4.320 0.014 0.000 0.271 167 A C 0.479 177.966 177.584 -0.161 0.000 1.112 167 A CA 0.053 51.814 52.037 -0.461 0.000 0.781 167 A CB -0.709 17.714 19.000 -0.961 0.000 1.059 167 A HN 0.729 nan 8.150 nan 0.000 0.508 168 T N 3.115 117.765 114.554 0.159 0.000 2.761 168 T HA 0.298 4.657 4.350 0.014 0.000 0.296 168 T C 0.090 175.011 174.700 0.369 0.000 0.934 168 T CA 0.434 62.693 62.100 0.266 0.000 1.091 168 T CB 0.132 69.185 68.868 0.308 0.000 0.896 168 T HN 0.739 nan 8.240 nan 0.000 0.515 169 D N 1.672 122.206 120.400 0.223 0.000 2.846 169 D HA -0.139 4.510 4.640 0.014 0.000 0.231 169 D C 1.107 177.595 176.300 0.314 0.000 1.102 169 D CA -0.054 54.089 54.000 0.238 0.000 0.744 169 D CB -0.665 40.279 40.800 0.240 0.000 1.092 169 D HN 0.431 nan 8.370 nan 0.000 0.437 170 I N 1.435 122.140 120.570 0.226 0.000 2.191 170 I HA -0.318 3.861 4.170 0.014 0.000 0.248 170 I C 1.722 178.073 176.117 0.390 0.000 1.061 170 I CA 1.881 63.330 61.300 0.249 0.000 1.329 170 I CB -0.244 37.796 38.000 0.067 0.000 1.024 170 I HN 0.318 nan 8.210 nan 0.000 0.423 171 N N 0.591 119.451 118.700 0.267 0.000 2.455 171 N HA 0.108 4.856 4.740 0.014 0.000 0.258 171 N C 0.020 175.633 175.510 0.171 0.000 1.158 171 N CA -0.172 53.009 53.050 0.218 0.000 0.893 171 N CB 0.256 38.835 38.487 0.154 0.000 1.173 171 N HN 0.281 nan 8.380 nan 0.000 0.503 172 L N 3.205 124.548 121.223 0.200 0.000 2.485 172 L HA 0.129 4.478 4.340 0.014 0.000 0.279 172 L C -1.712 175.212 176.870 0.090 0.000 1.124 172 L CA -1.295 53.619 54.840 0.123 0.000 0.888 172 L CB 0.228 42.345 42.059 0.096 0.000 1.217 172 L HN -0.049 nan 8.230 nan 0.000 0.464 173 P HA 0.041 nan 4.420 nan 0.000 0.260 173 P C 0.188 177.498 177.300 0.016 0.000 1.185 173 P CA 0.470 63.592 63.100 0.037 0.000 0.763 173 P CB 0.438 32.155 31.700 0.028 0.000 0.776 174 G N 2.860 111.664 108.800 0.006 0.000 2.764 174 G HA2 0.149 4.118 3.960 0.014 0.000 0.686 174 G HA3 0.149 4.118 3.960 0.014 0.000 0.686 174 G C 0.020 174.907 174.900 -0.022 0.000 1.258 174 G CA -0.343 44.748 45.100 -0.015 0.000 0.846 174 G HN 0.745 nan 8.290 nan 0.000 0.596 175 A N 0.192 122.989 122.820 -0.038 0.000 1.984 175 A HA 0.406 4.734 4.320 0.014 0.000 0.335 175 A C 1.290 178.843 177.584 -0.051 0.000 0.768 175 A CA 1.943 53.953 52.037 -0.044 0.000 1.493 175 A CB -1.005 17.957 19.000 -0.062 0.000 0.622 175 A HN 2.496 nan 8.150 nan 0.000 0.227 176 V N -0.208 119.685 119.914 -0.035 0.000 3.158 176 V HA 0.996 5.125 4.120 0.014 0.000 0.311 176 V C -0.617 175.364 176.094 -0.188 0.000 1.181 176 V CA -1.100 61.095 62.300 -0.176 0.000 1.054 176 V CB 2.503 34.147 31.823 -0.299 0.000 1.085 176 V HN 0.739 nan 8.190 nan 0.000 0.446 177 D N -0.364 119.740 120.400 -0.494 0.000 2.859 177 D HA 0.440 5.089 4.640 0.014 0.000 0.223 177 D C -1.539 174.519 176.300 -0.404 0.000 1.218 177 D CA 0.042 53.919 54.000 -0.204 0.000 0.850 177 D CB 2.214 42.969 40.800 -0.075 0.000 1.656 177 D HN 0.708 nan 8.370 nan 0.000 0.484 178 W N 0.627 122.026 121.300 0.165 0.000 2.820 178 W HA 0.685 5.352 4.660 0.012 0.000 0.350 178 W C -0.507 176.090 176.519 0.129 0.000 1.116 178 W CA -1.027 56.429 57.345 0.184 0.000 1.146 178 W CB 2.218 31.905 29.460 0.380 0.000 1.433 178 W HN 0.101 nan 8.180 nan 0.000 0.561 179 V N 3.108 123.159 119.914 0.228 0.000 3.023 179 V HA 0.607 4.736 4.120 0.014 0.000 0.294 179 V C -1.034 174.977 176.094 -0.138 0.000 1.324 179 V CA -0.671 61.653 62.300 0.038 0.000 0.979 179 V CB 2.104 33.941 31.823 0.024 0.000 1.093 179 V HN 0.658 nan 8.190 nan 0.000 0.434 180 M N 5.315 124.760 119.600 -0.258 0.000 2.813 180 M HA 0.773 5.262 4.480 0.014 0.000 0.270 180 M C -1.867 174.327 176.300 -0.177 0.000 1.267 180 M CA -0.747 54.391 55.300 -0.271 0.000 0.822 180 M CB 2.532 34.842 32.600 -0.483 0.000 1.671 180 M HN 0.451 nan 8.290 nan 0.000 0.468 181 M N 1.659 121.187 119.600 -0.120 0.000 2.395 181 M HA 0.455 4.943 4.480 0.014 0.000 0.307 181 M C -1.468 174.827 176.300 -0.007 0.000 1.091 181 M CA -0.365 54.911 55.300 -0.040 0.000 0.919 181 M CB 2.402 34.981 32.600 -0.035 0.000 1.662 181 M HN 0.868 nan 8.290 nan 0.000 0.440 182 Q N 2.380 122.217 119.800 0.061 0.000 2.331 182 Q HA 0.559 4.908 4.340 0.014 0.000 0.267 182 Q C -1.184 174.933 176.000 0.195 0.000 1.006 182 Q CA -0.427 55.420 55.803 0.074 0.000 0.818 182 Q CB 1.979 30.730 28.738 0.020 0.000 1.276 182 Q HN 0.775 nan 8.270 nan 0.000 0.450 183 S N 3.244 119.044 115.700 0.166 0.000 2.501 183 S HA 0.890 5.369 4.470 0.014 0.000 0.301 183 S C -0.376 174.245 174.600 0.034 0.000 1.096 183 S CA -0.206 58.094 58.200 0.168 0.000 1.063 183 S CB 0.907 64.255 63.200 0.247 0.000 1.042 183 S HN 0.936 nan 8.310 nan 0.000 0.494 184 C N 0.231 119.557 119.300 0.042 0.000 3.259 184 C HA 0.733 5.202 4.460 0.014 0.000 0.344 184 C C -0.488 174.554 174.990 0.087 0.000 1.401 184 C CA -1.327 57.605 59.018 -0.142 0.000 1.219 184 C CB -1.234 26.206 27.740 -0.501 0.000 1.521 184 C HN 1.177 nan 8.230 nan 0.000 0.455 185 F N 1.012 121.114 119.950 0.254 0.000 2.866 185 F HA -0.014 4.521 4.527 0.014 0.000 0.254 185 F C 1.650 177.673 175.800 0.373 0.000 1.009 185 F CA 1.350 59.563 58.000 0.355 0.000 0.907 185 F CB -1.457 37.892 39.000 0.582 0.000 0.859 185 F HN 1.807 nan 8.300 nan 0.000 0.842 186 G N 0.501 109.432 108.800 0.218 0.000 2.379 186 G HA2 -0.176 3.793 3.960 0.014 0.000 0.281 186 G HA3 -0.176 3.793 3.960 0.014 0.000 0.281 186 G C -0.426 174.317 174.900 -0.262 0.000 0.855 186 G CA 0.667 45.738 45.100 -0.048 0.000 1.105 186 G HN 0.535 nan 8.290 nan 0.000 0.482 187 F N -1.332 118.486 119.950 -0.220 0.000 2.662 187 F HA 0.494 5.030 4.527 0.015 0.000 0.312 187 F C 0.097 175.499 175.800 -0.663 0.000 1.113 187 F CA -1.135 56.613 58.000 -0.421 0.000 0.951 187 F CB 1.632 40.396 39.000 -0.393 0.000 1.344 187 F HN 0.122 nan 8.300 nan 0.000 0.462 188 H N 2.203 121.201 119.070 -0.120 0.000 2.638 188 H HA 0.362 4.927 4.556 0.014 0.000 0.317 188 H C -1.168 174.018 175.328 -0.237 0.000 1.006 188 H CA -0.537 55.441 56.048 -0.117 0.000 1.222 188 H CB 0.797 30.514 29.762 -0.075 0.000 1.419 188 H HN 0.271 nan 8.280 nan 0.000 0.489 189 F N 2.215 122.199 119.950 0.056 0.000 2.379 189 F HA 0.326 4.862 4.527 0.015 0.000 0.332 189 F C 0.798 176.593 175.800 -0.007 0.000 1.096 189 F CA -0.737 57.260 58.000 -0.005 0.000 1.105 189 F CB 1.351 40.300 39.000 -0.085 0.000 1.189 189 F HN 0.275 nan 8.300 nan 0.000 0.515 190 M N 5.179 124.877 119.600 0.163 0.000 2.085 190 M HA 0.459 4.947 4.480 0.014 0.000 0.309 190 M C -1.852 174.480 176.300 0.053 0.000 0.947 190 M CA -0.401 54.940 55.300 0.069 0.000 0.918 190 M CB 0.700 33.318 32.600 0.031 0.000 1.504 190 M HN 0.526 nan 8.290 nan 0.000 0.420 191 L N 4.873 126.114 121.223 0.030 0.000 2.399 191 L HA 0.723 5.071 4.340 0.014 0.000 0.266 191 L C -0.608 176.372 176.870 0.184 0.000 1.114 191 L CA -1.004 53.892 54.840 0.094 0.000 0.804 191 L CB 1.335 43.478 42.059 0.140 0.000 1.146 191 L HN 0.450 nan 8.230 nan 0.000 0.451 192 V N 3.541 123.634 119.914 0.297 0.000 2.614 192 V HA 0.185 4.314 4.120 0.014 0.000 0.281 192 V C -0.695 175.594 176.094 0.325 0.000 1.031 192 V CA -0.328 62.159 62.300 0.313 0.000 0.899 192 V CB 1.992 33.924 31.823 0.182 0.000 1.037 192 V HN 0.446 nan 8.190 nan 0.000 0.456 193 L N 4.408 125.898 121.223 0.446 0.000 2.292 193 L HA 0.691 5.040 4.340 0.014 0.000 0.284 193 L C -0.049 177.117 176.870 0.494 0.000 1.065 193 L CA 0.319 55.348 54.840 0.315 0.000 0.806 193 L CB 1.275 43.341 42.059 0.012 0.000 1.175 193 L HN 0.846 nan 8.230 nan 0.000 0.431 194 E N 3.849 124.290 120.200 0.402 0.000 2.266 194 E HA 0.370 4.729 4.350 0.014 0.000 0.268 194 E C -1.430 175.412 176.600 0.404 0.000 0.879 194 E CA -0.833 55.784 56.400 0.361 0.000 0.762 194 E CB 1.596 31.397 29.700 0.170 0.000 1.199 194 E HN 0.591 nan 8.360 nan 0.000 0.422 195 K N 2.941 123.542 120.400 0.335 0.000 2.235 195 K HA 0.232 4.561 4.320 0.014 0.000 0.266 195 K C -1.052 175.552 176.600 0.007 0.000 0.980 195 K CA -0.505 55.858 56.287 0.127 0.000 0.849 195 K CB 1.438 34.018 32.500 0.132 0.000 1.098 195 K HN 0.352 nan 8.250 nan 0.000 0.445 196 Q N 2.037 121.818 119.800 -0.032 0.000 2.309 196 Q HA 0.166 4.515 4.340 0.014 0.000 0.264 196 Q C -0.769 175.193 176.000 -0.062 0.000 1.008 196 Q CA -0.296 55.457 55.803 -0.083 0.000 0.853 196 Q CB 1.518 30.179 28.738 -0.128 0.000 1.314 196 Q HN 0.714 nan 8.270 nan 0.000 0.448 197 E N 2.108 122.248 120.200 -0.099 0.000 2.758 197 E HA 0.137 4.496 4.350 0.014 0.000 0.215 197 E C 0.366 176.867 176.600 -0.165 0.000 0.985 197 E CA -0.358 56.006 56.400 -0.061 0.000 1.102 197 E CB 0.356 30.030 29.700 -0.043 0.000 1.042 197 E HN 0.404 nan 8.360 nan 0.000 0.480 198 K N 0.810 120.967 120.400 -0.404 0.000 2.169 198 K HA -0.189 4.140 4.320 0.014 0.000 0.213 198 K C -0.072 176.125 176.600 -0.672 0.000 1.050 198 K CA 1.560 57.426 56.287 -0.701 0.000 0.935 198 K CB -0.529 31.279 32.500 -1.153 0.000 0.722 198 K HN 0.406 nan 8.250 nan 0.000 0.468 199 Y N 1.496 121.812 120.300 0.027 0.000 2.385 199 Y HA 0.248 4.807 4.550 0.014 0.000 0.341 199 Y C -0.097 175.832 175.900 0.049 0.000 0.965 199 Y CA -1.698 56.429 58.100 0.045 0.000 1.180 199 Y CB 0.449 38.961 38.460 0.086 0.000 1.139 199 Y HN -0.166 nan 8.280 nan 0.000 0.502 200 D N 2.868 123.334 120.400 0.109 0.000 2.554 200 D HA 0.210 4.859 4.640 0.014 0.000 0.251 200 D C 1.228 177.591 176.300 0.105 0.000 1.213 200 D CA 2.211 56.255 54.000 0.072 0.000 0.900 200 D CB 0.660 41.483 40.800 0.040 0.000 1.135 200 D HN 0.982 nan 8.370 nan 0.000 0.522 201 G N 3.278 112.137 108.800 0.098 0.000 2.399 201 G HA2 -0.301 3.668 3.960 0.014 0.000 0.216 201 G HA3 -0.301 3.668 3.960 0.014 0.000 0.216 201 G C 0.602 175.597 174.900 0.158 0.000 1.096 201 G CA -0.184 44.978 45.100 0.103 0.000 0.650 201 G HN 0.620 nan 8.290 nan 0.000 0.512 202 H N 3.115 122.238 119.070 0.088 0.000 3.268 202 H HA 0.478 5.037 4.556 0.005 0.000 0.213 202 H C 0.829 176.224 175.328 0.112 0.000 1.858 202 H CA 0.343 56.442 56.048 0.085 0.000 1.386 202 H CB -0.621 29.180 29.762 0.066 0.000 1.734 202 H HN 0.453 nan 8.280 nan 0.000 0.612 203 Q N 2.330 122.114 119.800 -0.027 0.000 2.276 203 Q HA 0.073 4.422 4.340 0.014 0.000 0.267 203 Q C -0.265 175.555 176.000 -0.300 0.000 1.135 203 Q CA 0.377 56.099 55.803 -0.134 0.000 0.910 203 Q CB 0.548 29.198 28.738 -0.147 0.000 1.271 203 Q HN 0.609 nan 8.270 nan 0.000 0.417 204 Q N 2.590 122.250 119.800 -0.233 0.000 2.330 204 Q HA 0.337 4.686 4.340 0.014 0.000 0.269 204 Q C -0.966 174.870 176.000 -0.274 0.000 1.022 204 Q CA -0.496 55.128 55.803 -0.298 0.000 0.796 204 Q CB 1.456 30.104 28.738 -0.150 0.000 1.271 204 Q HN 0.490 nan 8.270 nan 0.000 0.450 205 F N 1.679 121.356 119.950 -0.455 0.000 2.459 205 F HA 0.278 4.814 4.527 0.015 0.000 0.346 205 F C -0.028 175.274 175.800 -0.831 0.000 1.128 205 F CA 0.181 57.805 58.000 -0.628 0.000 1.268 205 F CB 0.552 38.750 39.000 -1.336 0.000 1.161 205 F HN 0.409 nan 8.300 nan 0.000 0.583 206 F N 1.612 121.433 119.950 -0.214 0.000 2.612 206 F HA 0.567 5.102 4.527 0.013 0.000 0.332 206 F C -0.176 175.574 175.800 -0.084 0.000 1.167 206 F CA -0.896 57.005 58.000 -0.165 0.000 0.970 206 F CB 1.401 40.357 39.000 -0.074 0.000 1.234 206 F HN 0.457 nan 8.300 nan 0.000 0.453 207 A N 5.016 127.842 122.820 0.010 0.000 2.318 207 A HA 0.915 5.244 4.320 0.014 0.000 0.324 207 A C -1.143 176.476 177.584 0.058 0.000 1.170 207 A CA -0.675 51.389 52.037 0.046 0.000 0.810 207 A CB 1.151 20.165 19.000 0.022 0.000 1.198 207 A HN 0.826 nan 8.150 nan 0.000 0.484 208 I N 1.974 122.595 120.570 0.085 0.000 2.841 208 I HA 0.482 4.661 4.170 0.014 0.000 0.298 208 I C -1.406 174.675 176.117 -0.059 0.000 1.304 208 I CA -0.752 60.593 61.300 0.075 0.000 1.019 208 I CB 2.346 40.439 38.000 0.154 0.000 1.282 208 I HN 0.420 nan 8.210 nan 0.000 0.432 209 V N 5.471 125.191 119.914 -0.324 0.000 2.581 209 V HA 0.511 4.640 4.120 0.014 0.000 0.303 209 V C -0.557 175.510 176.094 -0.044 0.000 1.041 209 V CA -0.409 61.703 62.300 -0.314 0.000 0.907 209 V CB 1.682 33.050 31.823 -0.759 0.000 0.994 209 V HN 0.746 nan 8.190 nan 0.000 0.442 210 Q N 3.366 123.207 119.800 0.068 0.000 2.347 210 Q HA 0.697 5.045 4.340 0.014 0.000 0.271 210 Q C -1.866 174.225 176.000 0.151 0.000 1.064 210 Q CA -0.753 55.127 55.803 0.128 0.000 0.800 210 Q CB 2.408 31.208 28.738 0.103 0.000 1.304 210 Q HN 0.704 nan 8.270 nan 0.000 0.438 211 L N 3.707 125.013 121.223 0.137 0.000 2.322 211 L HA 0.465 4.814 4.340 0.014 0.000 0.279 211 L C -0.692 176.171 176.870 -0.011 0.000 1.036 211 L CA -0.575 54.264 54.840 -0.003 0.000 0.807 211 L CB 1.241 43.251 42.059 -0.082 0.000 1.226 211 L HN 0.720 nan 8.230 nan 0.000 0.433 212 I N 5.542 126.080 120.570 -0.053 0.000 2.270 212 I HA 0.399 4.578 4.170 0.014 0.000 0.294 212 I C 0.733 176.859 176.117 0.016 0.000 1.164 212 I CA 0.290 61.574 61.300 -0.027 0.000 1.680 212 I CB -1.873 36.120 38.000 -0.012 0.000 1.494 212 I HN 0.803 nan 8.210 nan 0.000 0.767 213 G N 2.956 111.769 108.800 0.021 0.000 2.561 213 G HA2 0.505 4.474 3.960 0.014 0.000 0.310 213 G HA3 0.505 4.474 3.960 0.014 0.000 0.310 213 G C -0.432 174.506 174.900 0.064 0.000 1.292 213 G CA -0.280 44.869 45.100 0.082 0.000 0.811 213 G HN 0.304 nan 8.290 nan 0.000 0.482 214 T N -1.937 112.676 114.554 0.098 0.000 2.810 214 T HA 0.409 4.767 4.350 0.014 0.000 0.277 214 T C 1.258 176.028 174.700 0.115 0.000 0.973 214 T CA -0.351 61.818 62.100 0.116 0.000 0.949 214 T CB 1.716 70.643 68.868 0.098 0.000 1.075 214 T HN 0.455 nan 8.240 nan 0.000 0.537 215 R N -0.229 120.340 120.500 0.115 0.000 2.189 215 R HA 0.055 4.404 4.340 0.014 0.000 0.218 215 R C 2.533 178.878 176.300 0.076 0.000 1.074 215 R CA 0.503 56.666 56.100 0.106 0.000 0.991 215 R CB -0.105 30.259 30.300 0.106 0.000 0.883 215 R HN 0.553 nan 8.270 nan 0.000 0.457 216 K N 1.256 121.693 120.400 0.063 0.000 2.001 216 K HA -0.191 4.138 4.320 0.014 0.000 0.208 216 K C 1.840 178.458 176.600 0.030 0.000 1.048 216 K CA 1.625 57.937 56.287 0.041 0.000 0.932 216 K CB 0.035 32.558 32.500 0.038 0.000 0.715 216 K HN 0.137 nan 8.250 nan 0.000 0.437 217 Q N -0.098 119.731 119.800 0.048 0.000 2.152 217 Q HA -0.154 4.194 4.340 0.014 0.000 0.206 217 Q C 1.970 177.980 176.000 0.017 0.000 0.985 217 Q CA 1.892 57.707 55.803 0.021 0.000 0.863 217 Q CB -0.188 28.607 28.738 0.095 0.000 0.904 217 Q HN 0.452 nan 8.270 nan 0.000 0.422 218 A N 0.819 123.690 122.820 0.085 0.000 1.933 218 A HA -0.228 4.101 4.320 0.014 0.000 0.218 218 A C 1.667 179.345 177.584 0.156 0.000 1.175 218 A CA 1.473 53.607 52.037 0.162 0.000 0.628 218 A CB -0.383 18.713 19.000 0.161 0.000 0.814 218 A HN 0.355 nan 8.150 nan 0.000 0.444 219 E N 0.222 120.460 120.200 0.064 0.000 2.472 219 E HA -0.084 4.275 4.350 0.014 0.000 0.200 219 E C 0.582 177.144 176.600 -0.063 0.000 1.046 219 E CA 0.397 56.807 56.400 0.016 0.000 0.871 219 E CB -0.088 29.612 29.700 0.001 0.000 0.806 219 E HN 0.598 nan 8.360 nan 0.000 0.533 220 N N -0.279 118.324 118.700 -0.162 0.000 2.336 220 N HA 0.049 4.798 4.740 0.014 0.000 0.189 220 N C -0.316 174.879 175.510 -0.526 0.000 1.113 220 N CA 0.494 53.318 53.050 -0.377 0.000 0.858 220 N CB 0.457 38.637 38.487 -0.512 0.000 0.970 220 N HN 0.034 nan 8.380 nan 0.000 0.471 221 F N 0.074 119.990 119.950 -0.057 0.000 2.611 221 F HA 0.679 5.215 4.527 0.015 0.000 0.324 221 F C -0.331 175.458 175.800 -0.018 0.000 1.061 221 F CA -1.207 56.784 58.000 -0.016 0.000 0.954 221 F CB 1.984 41.057 39.000 0.122 0.000 1.301 221 F HN -0.227 nan 8.300 nan 0.000 0.482 222 A N 1.322 124.286 122.820 0.240 0.000 2.517 222 A HA 0.624 4.953 4.320 0.014 0.000 0.297 222 A C -1.988 175.612 177.584 0.025 0.000 1.050 222 A CA -0.638 51.424 52.037 0.042 0.000 0.694 222 A CB 0.706 19.659 19.000 -0.079 0.000 1.277 222 A HN 0.730 nan 8.150 nan 0.000 0.400 223 Y N 0.227 120.497 120.300 -0.049 0.000 2.376 223 Y HA 0.822 5.380 4.550 0.013 0.000 0.325 223 Y C 0.099 175.961 175.900 -0.064 0.000 1.199 223 Y CA -1.055 56.999 58.100 -0.077 0.000 1.206 223 Y CB 1.031 39.452 38.460 -0.065 0.000 1.229 223 Y HN 0.741 nan 8.280 nan 0.000 0.480 224 R N 3.712 124.279 120.500 0.111 0.000 2.343 224 R HA 0.588 4.937 4.340 0.014 0.000 0.320 224 R C -1.894 174.542 176.300 0.227 0.000 0.956 224 R CA -0.640 55.518 56.100 0.097 0.000 0.836 224 R CB 0.722 31.029 30.300 0.012 0.000 1.151 224 R HN 0.948 nan 8.270 nan 0.000 0.450 225 L N 3.314 124.725 121.223 0.312 0.000 2.282 225 L HA 0.485 4.834 4.340 0.014 0.000 0.288 225 L C -0.023 176.878 176.870 0.051 0.000 1.033 225 L CA -0.434 54.516 54.840 0.183 0.000 0.807 225 L CB 1.692 43.889 42.059 0.230 0.000 1.209 225 L HN 0.620 nan 8.230 nan 0.000 0.423 226 E N 3.124 123.288 120.200 -0.060 0.000 2.221 226 E HA 0.732 5.090 4.350 0.014 0.000 0.268 226 E C -1.513 174.899 176.600 -0.314 0.000 0.933 226 E CA -0.711 55.599 56.400 -0.150 0.000 0.809 226 E CB 1.824 31.461 29.700 -0.105 0.000 1.190 226 E HN 0.441 nan 8.360 nan 0.000 0.406 227 L N 3.260 124.198 121.223 -0.474 0.000 2.385 227 L HA 0.502 4.851 4.340 0.014 0.000 0.273 227 L C -0.544 175.996 176.870 -0.549 0.000 0.990 227 L CA -0.790 53.595 54.840 -0.759 0.000 0.821 227 L CB 1.819 42.937 42.059 -1.568 0.000 1.279 227 L HN 0.452 nan 8.230 nan 0.000 0.412 228 N N 1.495 120.078 118.700 -0.196 0.000 2.319 228 N HA 0.796 5.545 4.740 0.014 0.000 0.305 228 N C -0.543 175.182 175.510 0.358 0.000 1.103 228 N CA -0.445 52.659 53.050 0.090 0.000 0.815 228 N CB 2.951 41.444 38.487 0.009 0.000 1.288 228 N HN 0.754 nan 8.380 nan 0.000 0.493 229 G N -0.696 108.274 108.800 0.283 0.000 2.663 229 G HA2 0.170 4.139 3.960 0.014 0.000 0.299 229 G HA3 0.170 4.139 3.960 0.014 0.000 0.299 229 G C -1.573 173.365 174.900 0.063 0.000 1.372 229 G CA -0.602 44.569 45.100 0.119 0.000 0.781 229 G HN 0.610 nan 8.290 nan 0.000 0.491 230 H N 0.563 119.601 119.070 -0.054 0.000 3.046 230 H HA 0.298 4.862 4.556 0.013 0.000 0.303 230 H C 1.214 176.521 175.328 -0.035 0.000 1.002 230 H CA 0.693 56.717 56.048 -0.039 0.000 1.460 230 H CB 0.127 29.859 29.762 -0.050 0.000 1.493 230 H HN 0.534 nan 8.280 nan 0.000 0.559 231 R N 2.577 122.861 120.500 -0.359 0.000 3.301 231 R HA -0.242 4.107 4.340 0.014 0.000 0.249 231 R C -0.629 175.617 176.300 -0.089 0.000 0.964 231 R CA 1.232 57.179 56.100 -0.255 0.000 0.653 231 R CB -1.419 28.691 30.300 -0.317 0.000 1.043 231 R HN 0.862 nan 8.270 nan 0.000 0.454 232 R N -1.167 119.318 120.500 -0.024 0.000 2.634 232 R HA 0.590 4.939 4.340 0.014 0.000 0.263 232 R C -1.428 174.968 176.300 0.159 0.000 1.060 232 R CA -1.183 54.946 56.100 0.048 0.000 0.898 232 R CB 1.835 32.141 30.300 0.010 0.000 1.253 232 R HN 0.123 nan 8.270 nan 0.000 0.461 233 R N 1.703 122.291 120.500 0.145 0.000 2.668 233 R HA 0.557 4.906 4.340 0.014 0.000 0.272 233 R C -2.019 174.299 176.300 0.030 0.000 1.019 233 R CA -0.978 55.168 56.100 0.078 0.000 0.894 233 R CB 2.159 32.462 30.300 0.006 0.000 1.228 233 R HN 0.611 nan 8.270 nan 0.000 0.460 234 L N 1.397 122.545 121.223 -0.126 0.000 2.505 234 L HA 0.595 4.943 4.340 0.014 0.000 0.266 234 L C -1.797 174.969 176.870 -0.173 0.000 0.954 234 L CA 0.142 54.899 54.840 -0.139 0.000 0.852 234 L CB 2.586 44.534 42.059 -0.185 0.000 1.282 234 L HN 0.631 nan 8.230 nan 0.000 0.403 235 T N 3.528 118.057 114.554 -0.042 0.000 2.921 235 T HA 0.476 4.835 4.350 0.014 0.000 0.297 235 T C -1.771 173.022 174.700 0.155 0.000 1.013 235 T CA -0.270 61.838 62.100 0.012 0.000 0.990 235 T CB 1.538 70.403 68.868 -0.006 0.000 1.023 235 T HN 0.699 nan 8.240 nan 0.000 0.447 236 W N 4.056 125.326 121.300 -0.051 0.000 2.587 236 W HA 0.551 5.222 4.660 0.018 0.000 0.324 236 W C -1.300 175.182 176.519 -0.062 0.000 1.008 236 W CA -0.754 56.575 57.345 -0.027 0.000 1.265 236 W CB 0.852 30.324 29.460 0.020 0.000 1.328 236 W HN 0.641 nan 8.180 nan 0.000 0.432 237 E N 3.307 123.248 120.200 -0.432 0.000 2.318 237 E HA 0.782 5.141 4.350 0.014 0.000 0.265 237 E C -0.115 175.677 176.600 -1.345 0.000 1.069 237 E CA -0.009 55.971 56.400 -0.700 0.000 0.893 237 E CB 1.831 31.276 29.700 -0.425 0.000 1.076 237 E HN 0.535 nan 8.360 nan 0.000 0.414 238 A N 0.372 122.401 122.820 -1.318 0.000 2.438 238 A HA 0.600 4.929 4.320 0.014 0.000 0.301 238 A C -1.071 176.065 177.584 -0.747 0.000 1.101 238 A CA -0.486 50.929 52.037 -1.037 0.000 0.621 238 A CB 0.853 19.213 19.000 -1.066 0.000 1.350 238 A HN 0.578 nan 8.150 nan 0.000 0.496 239 T N 0.178 114.557 114.554 -0.291 0.000 2.859 239 T HA 0.720 5.079 4.350 0.014 0.000 0.281 239 T C -2.813 172.051 174.700 0.272 0.000 1.005 239 T CA -1.959 60.123 62.100 -0.030 0.000 1.025 239 T CB 1.307 70.185 68.868 0.017 0.000 0.977 239 T HN 0.454 nan 8.240 nan 0.000 0.458 240 P HA 0.035 nan 4.420 nan 0.000 0.256 240 P C 0.352 177.848 177.300 0.327 0.000 1.189 240 P CA -0.182 63.207 63.100 0.482 0.000 0.808 240 P CB 0.226 32.197 31.700 0.452 0.000 0.793 241 R N 1.812 122.500 120.500 0.314 0.000 2.705 241 R HA 0.014 4.363 4.340 0.014 0.000 0.264 241 R C 0.739 177.159 176.300 0.198 0.000 0.988 241 R CA 0.665 56.906 56.100 0.234 0.000 1.103 241 R CB 0.014 30.445 30.300 0.219 0.000 0.950 241 R HN 0.405 nan 8.270 nan 0.000 0.427 242 S N 0.708 116.518 115.700 0.183 0.000 2.549 242 S HA 0.250 4.728 4.470 0.014 0.000 0.297 242 S C 1.914 176.622 174.600 0.181 0.000 1.115 242 S CA -0.817 57.488 58.200 0.175 0.000 1.059 242 S CB 0.790 64.102 63.200 0.186 0.000 1.046 242 S HN 0.462 nan 8.310 nan 0.000 0.506 243 I N 3.357 124.023 120.570 0.160 0.000 2.121 243 I HA -0.316 3.862 4.170 0.014 0.000 0.243 243 I C 2.508 178.767 176.117 0.237 0.000 1.047 243 I CA 1.973 63.375 61.300 0.170 0.000 1.308 243 I CB -0.667 37.421 38.000 0.147 0.000 1.015 243 I HN 0.805 nan 8.210 nan 0.000 0.410 244 H N 0.983 120.208 119.070 0.258 0.000 2.267 244 H HA -0.227 4.338 4.556 0.015 0.000 0.297 244 H C 2.208 177.633 175.328 0.163 0.000 1.080 244 H CA 2.277 58.482 56.048 0.262 0.000 1.278 244 H CB -0.041 29.890 29.762 0.281 0.000 1.365 244 H HN 0.419 nan 8.280 nan 0.000 0.489 245 E N 0.322 120.656 120.200 0.225 0.000 2.219 245 E HA -0.069 4.290 4.350 0.014 0.000 0.198 245 E C 0.904 177.547 176.600 0.072 0.000 0.998 245 E CA 0.857 57.342 56.400 0.142 0.000 0.818 245 E CB -0.212 29.592 29.700 0.174 0.000 0.741 245 E HN 0.743 nan 8.360 nan 0.000 0.477 246 G N -0.154 108.693 108.800 0.077 0.000 2.693 246 G HA2 -0.286 3.682 3.960 0.014 0.000 0.226 246 G HA3 -0.286 3.682 3.960 0.014 0.000 0.226 246 G C 0.442 175.392 174.900 0.084 0.000 1.354 246 G CA -0.055 45.082 45.100 0.062 0.000 0.873 246 G HN 0.638 nan 8.290 nan 0.000 0.562 247 I N -4.287 116.324 120.570 0.068 0.000 4.541 247 I HA 0.673 4.852 4.170 0.014 0.000 0.337 247 I C 2.032 178.179 176.117 0.050 0.000 1.338 247 I CA 1.084 62.432 61.300 0.079 0.000 1.244 247 I CB 0.179 38.230 38.000 0.086 0.000 1.417 247 I HN 1.126 nan 8.210 nan 0.000 0.501 248 A N 2.247 125.082 122.820 0.025 0.000 1.873 248 A HA -0.120 4.209 4.320 0.014 0.000 0.215 248 A C 2.401 179.988 177.584 0.005 0.000 1.186 248 A CA 2.813 54.846 52.037 -0.006 0.000 0.616 248 A CB -1.300 17.693 19.000 -0.013 0.000 0.823 248 A HN 0.606 nan 8.150 nan 0.000 0.442 249 T N -1.604 112.969 114.554 0.032 0.000 2.812 249 T HA 0.093 4.452 4.350 0.014 0.000 0.264 249 T C 2.050 176.798 174.700 0.080 0.000 1.042 249 T CA 1.547 63.678 62.100 0.050 0.000 1.140 249 T CB -0.768 68.135 68.868 0.058 0.000 0.870 249 T HN 0.588 nan 8.240 nan 0.000 0.445 250 A N 2.139 125.019 122.820 0.100 0.000 1.884 250 A HA -0.060 4.269 4.320 0.014 0.000 0.219 250 A C 2.428 180.098 177.584 0.144 0.000 1.197 250 A CA 1.884 54.006 52.037 0.143 0.000 0.637 250 A CB -1.077 18.023 19.000 0.166 0.000 0.827 250 A HN 0.597 nan 8.150 nan 0.000 0.450 251 I N -1.164 119.463 120.570 0.094 0.000 2.286 251 I HA -0.271 3.908 4.170 0.014 0.000 0.248 251 I C 2.665 178.796 176.117 0.022 0.000 1.115 251 I CA 1.142 62.467 61.300 0.041 0.000 1.392 251 I CB -0.375 37.520 38.000 -0.175 0.000 1.065 251 I HN 0.291 nan 8.210 nan 0.000 0.418 252 M N 0.335 119.948 119.600 0.021 0.000 2.117 252 M HA -0.161 4.328 4.480 0.014 0.000 0.262 252 M C 1.789 178.156 176.300 0.111 0.000 1.065 252 M CA 1.650 56.981 55.300 0.053 0.000 1.114 252 M CB -1.278 31.346 32.600 0.039 0.000 1.361 252 M HN 0.235 nan 8.290 nan 0.000 0.408 253 N N 0.439 119.209 118.700 0.117 0.000 2.521 253 N HA -0.022 4.727 4.740 0.014 0.000 0.188 253 N C 0.124 175.721 175.510 0.146 0.000 1.146 253 N CA 0.503 53.627 53.050 0.124 0.000 0.893 253 N CB -0.050 38.509 38.487 0.120 0.000 0.975 253 N HN 0.259 nan 8.380 nan 0.000 0.451 254 S N 0.063 115.878 115.700 0.193 0.000 3.521 254 S HA -0.188 4.291 4.470 0.014 0.000 0.328 254 S C 0.081 174.747 174.600 0.109 0.000 1.165 254 S CA 0.588 58.893 58.200 0.175 0.000 0.941 254 S CB -1.492 61.773 63.200 0.109 0.000 0.951 254 S HN 0.427 nan 8.310 nan 0.000 0.539 255 D N 1.781 122.289 120.400 0.180 0.000 2.767 255 D HA 0.379 5.027 4.640 0.014 0.000 0.231 255 D C 0.503 176.960 176.300 0.260 0.000 1.105 255 D CA 0.509 54.681 54.000 0.286 0.000 1.024 255 D CB -0.884 40.090 40.800 0.291 0.000 1.123 255 D HN 0.716 nan 8.370 nan 0.000 0.470 256 C N -0.179 118.995 119.300 -0.210 0.000 3.284 256 C HA 0.562 5.031 4.460 0.014 0.000 0.348 256 C C -0.574 173.494 174.990 -1.537 0.000 1.448 256 C CA -1.438 57.228 59.018 -0.587 0.000 1.223 256 C CB 0.182 27.878 27.740 -0.072 0.000 1.588 256 C HN 0.243 nan 8.230 nan 0.000 0.451 257 L N 2.700 123.021 121.223 -1.504 0.000 2.360 257 L HA 0.657 5.005 4.340 0.014 0.000 0.276 257 L C 0.155 176.776 176.870 -0.416 0.000 1.121 257 L CA 0.581 54.873 54.840 -0.914 0.000 0.845 257 L CB 0.929 42.674 42.059 -0.523 0.000 1.143 257 L HN 1.261 nan 8.230 nan 0.000 0.452 258 V N 3.262 122.988 119.914 -0.313 0.000 2.808 258 V HA 0.813 4.941 4.120 0.014 0.000 0.308 258 V C -1.003 174.990 176.094 -0.168 0.000 1.099 258 V CA -0.693 61.287 62.300 -0.532 0.000 0.920 258 V CB 1.435 32.759 31.823 -0.832 0.000 1.014 258 V HN 0.779 nan 8.190 nan 0.000 0.425 259 F N 0.777 120.565 119.950 -0.270 0.000 2.678 259 F HA 0.822 5.355 4.527 0.010 0.000 0.308 259 F C -0.875 174.920 175.800 -0.008 0.000 1.118 259 F CA -0.969 56.980 58.000 -0.085 0.000 0.959 259 F CB 1.085 40.086 39.000 0.002 0.000 1.305 259 F HN 0.498 nan 8.300 nan 0.000 0.443 260 D N 0.462 120.959 120.400 0.163 0.000 2.283 260 D HA 0.194 4.842 4.640 0.014 0.000 0.248 260 D C 1.281 177.712 176.300 0.219 0.000 1.072 260 D CA 0.129 54.154 54.000 0.042 0.000 0.929 260 D CB 1.648 42.458 40.800 0.016 0.000 1.182 260 D HN 0.833 nan 8.370 nan 0.000 0.433 261 T N -1.263 113.347 114.554 0.094 0.000 2.721 261 T HA -0.265 4.093 4.350 0.014 0.000 0.268 261 T C 1.827 176.642 174.700 0.190 0.000 1.038 261 T CA 1.989 64.213 62.100 0.206 0.000 1.145 261 T CB -0.578 68.331 68.868 0.070 0.000 0.858 261 T HN 0.420 nan 8.240 nan 0.000 0.459 262 S N 2.157 117.928 115.700 0.118 0.000 2.365 262 S HA -0.110 4.369 4.470 0.014 0.000 0.225 262 S C 2.045 176.692 174.600 0.079 0.000 1.039 262 S CA 1.305 59.555 58.200 0.083 0.000 1.033 262 S CB -0.990 62.245 63.200 0.058 0.000 0.887 262 S HN 0.537 nan 8.310 nan 0.000 0.447 263 I N 2.275 122.923 120.570 0.130 0.000 2.163 263 I HA -0.210 3.968 4.170 0.014 0.000 0.243 263 I C 2.994 179.187 176.117 0.128 0.000 1.085 263 I CA 1.286 62.656 61.300 0.117 0.000 1.347 263 I CB -0.612 37.548 38.000 0.266 0.000 1.044 263 I HN 0.428 nan 8.210 nan 0.000 0.408 264 A N -0.118 122.887 122.820 0.308 0.000 1.978 264 A HA -0.248 4.080 4.320 0.014 0.000 0.220 264 A C 2.147 179.802 177.584 0.118 0.000 1.170 264 A CA 1.318 53.523 52.037 0.281 0.000 0.636 264 A CB -0.425 18.799 19.000 0.372 0.000 0.810 264 A HN 0.446 nan 8.150 nan 0.000 0.448 265 Q N -0.070 119.778 119.800 0.079 0.000 2.061 265 Q HA -0.139 4.210 4.340 0.014 0.000 0.204 265 Q C 2.039 177.997 176.000 -0.070 0.000 0.984 265 Q CA 1.443 57.257 55.803 0.017 0.000 0.846 265 Q CB -0.699 28.051 28.738 0.019 0.000 0.902 265 Q HN 0.710 nan 8.270 nan 0.000 0.421 266 L N -0.825 120.287 121.223 -0.184 0.000 2.362 266 L HA -0.080 4.269 4.340 0.014 0.000 0.219 266 L C 1.644 178.225 176.870 -0.481 0.000 1.134 266 L CA 0.744 55.372 54.840 -0.353 0.000 0.807 266 L CB -0.220 41.552 42.059 -0.477 0.000 0.927 266 L HN 0.098 nan 8.230 nan 0.000 0.447 267 F N -0.626 119.271 119.950 -0.089 0.000 2.731 267 F HA 0.307 4.843 4.527 0.015 0.000 0.298 267 F C 1.255 176.978 175.800 -0.128 0.000 1.106 267 F CA -0.421 57.498 58.000 -0.135 0.000 1.329 267 F CB 0.102 38.959 39.000 -0.240 0.000 1.100 267 F HN -0.126 nan 8.300 nan 0.000 0.592 268 A N 1.134 123.978 122.820 0.040 0.000 2.292 268 A HA 0.457 4.786 4.320 0.014 0.000 0.319 268 A C -0.432 177.151 177.584 -0.001 0.000 1.206 268 A CA -0.340 51.698 52.037 0.001 0.000 0.835 268 A CB 0.429 19.424 19.000 -0.008 0.000 1.164 268 A HN 0.282 nan 8.150 nan 0.000 0.505 269 E N 2.688 122.886 120.200 -0.005 0.000 2.113 269 E HA 0.392 4.750 4.350 0.014 0.000 0.273 269 E C -0.878 175.725 176.600 0.004 0.000 0.924 269 E CA -0.621 55.779 56.400 -0.000 0.000 0.764 269 E CB 0.217 29.918 29.700 0.001 0.000 1.104 269 E HN 0.607 nan 8.360 nan 0.000 0.406 270 N N 3.684 122.390 118.700 0.010 0.000 2.648 270 N HA -0.171 4.578 4.740 0.014 0.000 0.265 270 N C 0.492 176.019 175.510 0.027 0.000 1.100 270 N CA 1.174 54.235 53.050 0.019 0.000 0.715 270 N CB -1.546 36.952 38.487 0.019 0.000 0.881 270 N HN 0.958 nan 8.380 nan 0.000 0.548 271 G N -0.695 108.125 108.800 0.034 0.000 2.280 271 G HA2 -0.377 3.591 3.960 0.014 0.000 0.282 271 G HA3 -0.377 3.591 3.960 0.014 0.000 0.282 271 G C -0.205 174.722 174.900 0.044 0.000 1.000 271 G CA 0.810 45.942 45.100 0.053 0.000 0.751 271 G HN 0.662 nan 8.290 nan 0.000 0.515 272 N N -0.669 118.036 118.700 0.008 0.000 2.399 272 N HA 0.505 5.254 4.740 0.014 0.000 0.284 272 N C -0.971 174.488 175.510 -0.085 0.000 1.025 272 N CA -0.689 52.344 53.050 -0.029 0.000 0.885 272 N CB 1.819 40.305 38.487 -0.002 0.000 1.339 272 N HN 0.105 nan 8.380 nan 0.000 0.487 273 L N 1.809 122.921 121.223 -0.185 0.000 2.259 273 L HA 0.558 4.906 4.340 0.014 0.000 0.288 273 L C 0.625 177.334 176.870 -0.268 0.000 1.051 273 L CA -0.433 54.258 54.840 -0.247 0.000 0.824 273 L CB 0.420 42.239 42.059 -0.401 0.000 1.206 273 L HN 0.617 nan 8.230 nan 0.000 0.429 274 G N 6.366 115.057 108.800 -0.181 0.000 2.380 274 G HA2 0.468 4.437 3.960 0.014 0.000 0.262 274 G HA3 0.468 4.437 3.960 0.014 0.000 0.262 274 G C -0.436 174.321 174.900 -0.240 0.000 1.243 274 G CA -0.372 44.632 45.100 -0.160 0.000 0.865 274 G HN 0.604 nan 8.290 nan 0.000 0.513 275 I N 2.138 122.563 120.570 -0.243 0.000 2.465 275 I HA 0.201 4.379 4.170 0.014 0.000 0.291 275 I C -0.648 175.398 176.117 -0.120 0.000 1.014 275 I CA -1.115 60.035 61.300 -0.250 0.000 1.093 275 I CB 2.002 39.791 38.000 -0.351 0.000 1.267 275 I HN 0.350 nan 8.210 nan 0.000 0.431 276 N N 5.578 124.214 118.700 -0.107 0.000 2.488 276 N HA 0.309 5.057 4.740 0.014 0.000 0.274 276 N C -0.681 174.818 175.510 -0.018 0.000 1.111 276 N CA -0.209 52.813 53.050 -0.047 0.000 0.974 276 N CB 2.155 40.614 38.487 -0.046 0.000 1.089 276 N HN 0.210 nan 8.380 nan 0.000 0.465 277 V N 1.792 121.714 119.914 0.013 0.000 2.495 277 V HA 0.479 4.607 4.120 0.014 0.000 0.298 277 V C 0.079 176.176 176.094 0.005 0.000 1.031 277 V CA -0.512 61.805 62.300 0.029 0.000 0.871 277 V CB 1.824 33.674 31.823 0.045 0.000 0.988 277 V HN 0.611 nan 8.190 nan 0.000 0.432 278 T N 5.860 120.423 114.554 0.016 0.000 2.928 278 T HA 0.654 5.013 4.350 0.014 0.000 0.296 278 T C -0.584 174.111 174.700 -0.008 0.000 1.000 278 T CA -0.201 61.897 62.100 -0.003 0.000 0.989 278 T CB 1.255 70.128 68.868 0.010 0.000 1.005 278 T HN 0.395 nan 8.240 nan 0.000 0.442 279 I N 3.171 123.711 120.570 -0.050 0.000 2.433 279 I HA 0.595 4.774 4.170 0.014 0.000 0.292 279 I C 0.242 176.466 176.117 0.178 0.000 1.001 279 I CA -0.525 60.732 61.300 -0.071 0.000 1.119 279 I CB 1.858 39.588 38.000 -0.449 0.000 1.289 279 I HN 0.724 nan 8.210 nan 0.000 0.438 280 S N 6.022 121.853 115.700 0.218 0.000 2.627 280 S HA 0.651 5.130 4.470 0.014 0.000 0.283 280 S C -0.669 174.044 174.600 0.187 0.000 1.127 280 S CA -1.114 57.236 58.200 0.249 0.000 0.863 280 S CB 2.035 65.302 63.200 0.111 0.000 1.121 280 S HN 0.358 nan 8.310 nan 0.000 0.479 281 M N 1.744 121.260 119.600 -0.140 0.000 2.235 281 M HA 0.444 4.933 4.480 0.014 0.000 0.351 281 M C 0.093 176.268 176.300 -0.209 0.000 1.178 281 M CA -0.389 54.702 55.300 -0.349 0.000 1.143 281 M CB 0.415 32.690 32.600 -0.542 0.000 1.530 281 M HN 1.100 nan 8.290 nan 0.000 0.461 282 C N 0.000 119.159 119.300 -0.234 0.000 2.653 282 C HA 0.000 4.469 4.460 0.014 0.000 0.325 282 C CA 0.000 58.924 59.018 -0.157 0.000 1.963 282 C CB 0.000 27.677 27.740 -0.105 0.000 2.134 282 C HN 0.000 nan 8.230 nan 0.000 0.568