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 1s57_1_B DATA FIRST_RESID 83 DATA SEQUENCE VEETYIMVKP DGIQRGLVGE IISRFEKKGF KLIGLKMFQC PKELAEEHYK DATA SEQUENCE DLSAKSFFPN LIEYITSGPV VCMAWEGVGV VASARKLIGK TDPLQAEPGT DATA SEQUENCE IRGDLAVQTG RNIVHGSDSP ENGKREIGLW FKEGELCKWD SALATWLRE 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.089 176.094 -0.008 0.000 1.182 83 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 83 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 84 E N 2.887 123.086 120.200 -0.002 0.000 2.502 84 E HA 0.170 4.519 4.350 -0.000 0.000 0.261 84 E C -0.418 176.171 176.600 -0.019 0.000 0.974 84 E CA 0.419 56.813 56.400 -0.009 0.000 0.936 84 E CB 0.678 30.372 29.700 -0.010 0.000 0.926 84 E HN 0.695 nan 8.360 nan 0.000 0.459 85 E N 2.094 122.283 120.200 -0.019 0.000 2.336 85 E HA 0.421 4.771 4.350 -0.000 0.000 0.267 85 E C -1.026 175.567 176.600 -0.011 0.000 0.906 85 E CA -0.912 55.477 56.400 -0.018 0.000 0.781 85 E CB 2.316 32.008 29.700 -0.013 0.000 1.261 85 E HN 0.376 nan 8.360 nan 0.000 0.436 86 T N 0.388 114.940 114.554 -0.004 0.000 2.900 86 T HA 0.333 4.683 4.350 -0.000 0.000 0.303 86 T C -2.013 172.744 174.700 0.095 0.000 1.142 86 T CA -0.564 61.542 62.100 0.009 0.000 1.007 86 T CB 0.807 69.610 68.868 -0.109 0.000 1.156 86 T HN 0.431 nan 8.240 nan 0.000 0.490 87 Y N 4.255 124.554 120.300 -0.003 0.000 2.326 87 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 87 Y C -0.823 175.046 175.900 -0.051 0.000 1.023 87 Y CA -1.209 56.913 58.100 0.036 0.000 1.143 87 Y CB 0.443 38.952 38.460 0.081 0.000 1.183 87 Y HN 0.515 nan 8.280 nan 0.000 0.485 88 I N 8.185 128.385 120.570 -0.616 0.000 2.498 88 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 88 I C -0.819 174.862 176.117 -0.727 0.000 1.032 88 I CA -0.875 60.077 61.300 -0.581 0.000 1.073 88 I CB 1.986 39.721 38.000 -0.442 0.000 1.251 88 I HN 0.639 nan 8.210 nan 0.000 0.426 89 M N 6.788 126.046 119.600 -0.570 0.000 2.263 89 M HA 0.499 4.979 4.480 -0.000 0.000 0.295 89 M C -1.743 174.454 176.300 -0.172 0.000 1.028 89 M CA -0.653 54.374 55.300 -0.456 0.000 0.921 89 M CB 2.077 34.300 32.600 -0.629 0.000 1.601 89 M HN 0.281 nan 8.290 nan 0.000 0.440 90 V N 5.642 125.499 119.914 -0.094 0.000 2.432 90 V HA 0.281 4.401 4.120 -0.000 0.000 0.271 90 V C 0.219 176.293 176.094 -0.032 0.000 1.046 90 V CA -0.453 61.839 62.300 -0.014 0.000 0.945 90 V CB 0.764 32.603 31.823 0.028 0.000 0.992 90 V HN 0.846 nan 8.190 nan 0.000 0.471 91 K N 5.585 125.979 120.400 -0.009 0.000 2.149 91 K HA 0.217 4.537 4.320 -0.000 0.000 0.245 91 K C -1.572 175.007 176.600 -0.036 0.000 1.024 91 K CA -1.329 54.925 56.287 -0.055 0.000 0.899 91 K CB 0.234 32.730 32.500 -0.006 0.000 1.038 91 K HN 0.268 nan 8.250 nan 0.000 0.496 92 P HA -0.260 nan 4.420 nan 0.000 0.217 92 P C 0.513 177.847 177.300 0.057 0.000 1.151 92 P CA 1.579 64.661 63.100 -0.031 0.000 0.849 92 P CB 0.038 31.689 31.700 -0.081 0.000 0.787 93 D N -1.253 119.230 120.400 0.138 0.000 2.219 93 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 93 D C 2.172 178.524 176.300 0.087 0.000 0.970 93 D CA 1.571 55.655 54.000 0.140 0.000 0.851 93 D CB -1.526 39.390 40.800 0.193 0.000 0.943 93 D HN 0.173 nan 8.370 nan 0.000 0.488 94 G N 0.665 109.512 108.800 0.078 0.000 2.408 94 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 94 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 94 G C 1.647 176.576 174.900 0.047 0.000 1.150 94 G CA 0.595 45.730 45.100 0.058 0.000 0.776 94 G HN 0.207 nan 8.290 nan 0.000 0.542 95 I N 0.523 121.118 120.570 0.043 0.000 2.202 95 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 95 I C 2.812 178.950 176.117 0.035 0.000 1.091 95 I CA 0.860 62.182 61.300 0.037 0.000 1.368 95 I CB -0.399 37.620 38.000 0.031 0.000 1.058 95 I HN 0.088 nan 8.210 nan 0.000 0.410 96 Q N 0.321 120.144 119.800 0.039 0.000 2.181 96 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 96 Q C 2.056 178.076 176.000 0.033 0.000 0.980 96 Q CA 1.205 57.030 55.803 0.036 0.000 0.862 96 Q CB -0.224 28.540 28.738 0.043 0.000 0.905 96 Q HN 0.518 nan 8.270 nan 0.000 0.429 97 R N -0.703 119.818 120.500 0.036 0.000 2.317 97 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 97 R C 0.654 176.970 176.300 0.026 0.000 0.914 97 R CA 0.513 56.631 56.100 0.030 0.000 1.060 97 R CB 0.393 30.712 30.300 0.032 0.000 1.015 97 R HN 0.287 nan 8.270 nan 0.000 0.498 98 G N 1.769 110.586 108.800 0.028 0.000 2.295 98 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.287 98 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.287 98 G C 0.368 175.285 174.900 0.028 0.000 1.055 98 G CA -0.001 45.115 45.100 0.027 0.000 0.922 98 G HN 0.325 nan 8.290 nan 0.000 0.503 99 L N -0.566 120.677 121.223 0.033 0.000 2.728 99 L HA 0.146 4.486 4.340 -0.000 0.000 0.238 99 L C 2.498 179.395 176.870 0.045 0.000 1.143 99 L CA -0.193 54.666 54.840 0.033 0.000 0.937 99 L CB 0.214 42.292 42.059 0.031 0.000 1.225 99 L HN 0.216 nan 8.230 nan 0.000 0.507 100 V N 0.895 120.840 119.914 0.052 0.000 2.233 100 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 100 V C 2.639 178.783 176.094 0.084 0.000 1.050 100 V CA 2.440 64.783 62.300 0.070 0.000 1.010 100 V CB -1.117 30.745 31.823 0.066 0.000 0.637 100 V HN 0.590 nan 8.190 nan 0.000 0.444 101 G N -0.822 108.019 108.800 0.068 0.000 2.418 101 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 101 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 101 G C 1.543 176.482 174.900 0.065 0.000 1.158 101 G CA 0.998 46.141 45.100 0.072 0.000 0.771 101 G HN 0.610 nan 8.290 nan 0.000 0.545 102 E N 0.056 120.280 120.200 0.040 0.000 2.077 102 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 102 E C 2.435 179.032 176.600 -0.005 0.000 0.989 102 E CA 0.810 57.217 56.400 0.012 0.000 0.800 102 E CB -0.207 29.493 29.700 0.001 0.000 0.746 102 E HN 0.528 nan 8.360 nan 0.000 0.452 103 I N 0.651 121.237 120.570 0.026 0.000 2.252 103 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 103 I C 2.360 178.534 176.117 0.095 0.000 1.102 103 I CA 0.787 62.101 61.300 0.024 0.000 1.385 103 I CB -0.174 37.884 38.000 0.098 0.000 1.064 103 I HN 0.213 nan 8.210 nan 0.000 0.414 104 I N 0.173 120.865 120.570 0.202 0.000 2.226 104 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 104 I C 2.602 178.870 176.117 0.252 0.000 1.100 104 I CA 1.253 62.769 61.300 0.360 0.000 1.374 104 I CB -0.309 37.892 38.000 0.334 0.000 1.057 104 I HN 0.143 nan 8.210 nan 0.000 0.413 105 S N 0.363 116.134 115.700 0.118 0.000 2.400 105 S HA -0.152 4.317 4.470 -0.000 0.000 0.232 105 S C 2.025 176.599 174.600 -0.044 0.000 1.025 105 S CA 1.106 59.343 58.200 0.061 0.000 0.993 105 S CB -0.259 62.957 63.200 0.027 0.000 0.808 105 S HN 0.371 nan 8.310 nan 0.000 0.478 106 R N -0.089 120.297 120.500 -0.191 0.000 2.081 106 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 106 R C 1.778 177.791 176.300 -0.478 0.000 1.131 106 R CA 1.349 57.216 56.100 -0.387 0.000 0.960 106 R CB -0.458 29.481 30.300 -0.601 0.000 0.856 106 R HN 0.421 nan 8.270 nan 0.000 0.436 107 F N 0.885 120.683 119.950 -0.253 0.000 2.293 107 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 107 F C 2.257 177.918 175.800 -0.230 0.000 1.089 107 F CA 0.689 58.401 58.000 -0.480 0.000 1.377 107 F CB -0.276 37.880 39.000 -1.407 0.000 1.051 107 F HN 0.003 nan 8.300 nan 0.000 0.511 108 E N 0.525 120.820 120.200 0.157 0.000 2.047 108 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 108 E C 2.021 178.711 176.600 0.151 0.000 0.987 108 E CA 1.124 57.718 56.400 0.322 0.000 0.799 108 E CB -0.114 29.780 29.700 0.324 0.000 0.752 108 E HN 0.371 nan 8.360 nan 0.000 0.449 109 K N 0.738 121.169 120.400 0.052 0.000 2.148 109 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 109 K C 2.067 178.644 176.600 -0.038 0.000 1.050 109 K CA 0.891 57.180 56.287 0.004 0.000 0.942 109 K CB -0.013 32.470 32.500 -0.029 0.000 0.724 109 K HN -0.146 nan 8.250 nan 0.000 0.446 110 K N 0.154 120.513 120.400 -0.068 0.000 2.097 110 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 110 K C 1.071 177.527 176.600 -0.239 0.000 1.049 110 K CA 1.890 58.096 56.287 -0.135 0.000 0.933 110 K CB -0.059 32.393 32.500 -0.080 0.000 0.717 110 K HN 0.286 nan 8.250 nan 0.000 0.442 111 G N -2.077 106.626 108.800 -0.161 0.000 2.183 111 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.168 111 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.168 111 G C -0.179 174.622 174.900 -0.165 0.000 1.008 111 G CA -0.217 44.780 45.100 -0.172 0.000 0.677 111 G HN 0.114 nan 8.290 nan 0.000 0.498 112 F N 0.975 121.039 119.950 0.189 0.000 2.370 112 F HA 0.632 5.159 4.527 -0.000 0.000 0.324 112 F C 0.862 176.923 175.800 0.435 0.000 1.116 112 F CA -0.682 57.476 58.000 0.264 0.000 1.123 112 F CB 1.105 40.260 39.000 0.258 0.000 1.238 112 F HN -0.002 nan 8.300 nan 0.000 0.536 113 K N 2.275 122.984 120.400 0.516 0.000 2.234 113 K HA 0.436 4.755 4.320 -0.000 0.000 0.277 113 K C -1.151 175.554 176.600 0.174 0.000 1.038 113 K CA -0.782 55.663 56.287 0.263 0.000 0.888 113 K CB 0.736 33.157 32.500 -0.133 0.000 1.091 113 K HN 0.554 nan 8.250 nan 0.000 0.467 114 L N 7.358 128.555 121.223 -0.043 0.000 2.361 114 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 114 L C 0.260 177.045 176.870 -0.140 0.000 1.113 114 L CA 0.493 54.892 54.840 -0.735 0.000 0.849 114 L CB 0.542 42.048 42.059 -0.922 0.000 1.155 114 L HN 0.814 nan 8.230 nan 0.000 0.452 115 I N 1.498 121.907 120.570 -0.268 0.000 4.240 115 I HA 0.602 4.771 4.170 -0.000 0.000 0.331 115 I C 0.532 176.494 176.117 -0.259 0.000 1.381 115 I CA -0.102 61.140 61.300 -0.097 0.000 1.136 115 I CB 0.455 38.404 38.000 -0.084 0.000 1.137 115 I HN 0.613 nan 8.210 nan 0.000 0.411 116 G N 2.251 110.812 108.800 -0.398 0.000 2.753 116 G HA2 0.634 4.594 3.960 -0.000 0.000 0.295 116 G HA3 0.634 4.594 3.960 -0.000 0.000 0.295 116 G C -2.128 172.666 174.900 -0.176 0.000 1.437 116 G CA -0.448 44.356 45.100 -0.493 0.000 1.094 116 G HN 0.077 nan 8.290 nan 0.000 0.540 117 L N 1.609 122.876 121.223 0.073 0.000 2.565 117 L HA 0.891 5.231 4.340 -0.000 0.000 0.261 117 L C -1.127 175.866 176.870 0.204 0.000 0.932 117 L CA -0.683 54.250 54.840 0.156 0.000 0.878 117 L CB 2.069 44.132 42.059 0.007 0.000 1.333 117 L HN 0.857 nan 8.230 nan 0.000 0.409 118 K N 4.086 124.592 120.400 0.177 0.000 2.600 118 K HA 0.443 4.763 4.320 -0.000 0.000 0.262 118 K C -1.675 174.992 176.600 0.112 0.000 0.935 118 K CA -0.841 55.520 56.287 0.123 0.000 0.866 118 K CB 1.435 33.998 32.500 0.105 0.000 1.354 118 K HN 0.678 nan 8.250 nan 0.000 0.419 119 M N 3.943 123.616 119.600 0.121 0.000 2.185 119 M HA 0.469 4.948 4.480 -0.000 0.000 0.357 119 M C -1.702 174.732 176.300 0.223 0.000 1.260 119 M CA -0.330 55.049 55.300 0.132 0.000 1.124 119 M CB 0.461 33.115 32.600 0.090 0.000 1.600 119 M HN 0.710 nan 8.290 nan 0.000 0.467 120 F N 3.898 123.858 119.950 0.017 0.000 2.581 120 F HA 0.393 4.920 4.527 -0.000 0.000 0.311 120 F C -1.260 174.561 175.800 0.036 0.000 1.113 120 F CA -0.654 57.361 58.000 0.024 0.000 0.935 120 F CB 1.717 40.736 39.000 0.031 0.000 1.232 120 F HN 0.564 nan 8.300 nan 0.000 0.445 121 Q N 5.501 124.971 119.800 -0.549 0.000 2.398 121 Q HA 0.301 4.641 4.340 -0.000 0.000 0.251 121 Q C -1.042 174.407 176.000 -0.918 0.000 0.999 121 Q CA -0.254 55.255 55.803 -0.489 0.000 0.874 121 Q CB 0.631 29.193 28.738 -0.294 0.000 1.215 121 Q HN 0.794 nan 8.270 nan 0.000 0.470 122 C N 8.489 127.429 119.300 -0.600 0.000 2.624 122 C HA 0.450 4.910 4.460 -0.000 0.000 0.397 122 C C -1.964 172.852 174.990 -0.289 0.000 1.331 122 C CA -1.494 57.254 59.018 -0.450 0.000 1.716 122 C CB -0.383 27.390 27.740 0.054 0.000 2.452 122 C HN 0.729 nan 8.230 nan 0.000 0.586 123 P HA 0.129 nan 4.420 nan 0.000 0.271 123 P C 0.321 177.556 177.300 -0.109 0.000 1.218 123 P CA 0.061 63.065 63.100 -0.161 0.000 0.780 123 P CB 0.727 32.351 31.700 -0.127 0.000 0.901 124 K N 1.395 121.752 120.400 -0.072 0.000 2.059 124 K HA -0.212 4.107 4.320 -0.000 0.000 0.212 124 K C 1.899 178.481 176.600 -0.030 0.000 1.050 124 K CA 1.877 58.138 56.287 -0.043 0.000 0.927 124 K CB -0.096 32.388 32.500 -0.028 0.000 0.714 124 K HN 0.541 nan 8.250 nan 0.000 0.447 125 E N 0.414 120.594 120.200 -0.034 0.000 2.153 125 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 125 E C 1.930 178.497 176.600 -0.056 0.000 0.988 125 E CA 0.747 57.133 56.400 -0.023 0.000 0.811 125 E CB 0.000 29.685 29.700 -0.025 0.000 0.746 125 E HN 0.108 nan 8.360 nan 0.000 0.466 126 L N 0.575 121.725 121.223 -0.121 0.000 2.109 126 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 126 L C 2.122 178.831 176.870 -0.269 0.000 1.086 126 L CA 1.770 56.464 54.840 -0.243 0.000 0.760 126 L CB -0.577 41.285 42.059 -0.329 0.000 0.910 126 L HN -0.007 nan 8.230 nan 0.000 0.437 127 A N -0.636 122.092 122.820 -0.153 0.000 1.902 127 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 127 A C 2.125 179.798 177.584 0.148 0.000 1.181 127 A CA 1.740 53.784 52.037 0.012 0.000 0.623 127 A CB -0.599 18.461 19.000 0.099 0.000 0.818 127 A HN 0.598 nan 8.150 nan 0.000 0.443 128 E N -0.664 119.609 120.200 0.122 0.000 2.204 128 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 128 E C 1.969 178.722 176.600 0.255 0.000 0.989 128 E CA 1.173 57.736 56.400 0.272 0.000 0.824 128 E CB -0.096 29.763 29.700 0.264 0.000 0.756 128 E HN 0.860 nan 8.360 nan 0.000 0.477 129 E N 0.329 120.585 120.200 0.094 0.000 2.107 129 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 129 E C 2.018 178.639 176.600 0.035 0.000 0.982 129 E CA 0.782 57.205 56.400 0.039 0.000 0.809 129 E CB -0.001 29.673 29.700 -0.043 0.000 0.756 129 E HN 0.255 nan 8.360 nan 0.000 0.459 130 H N -0.787 118.217 119.070 -0.111 0.000 2.353 130 H HA -0.143 4.412 4.556 -0.000 0.000 0.300 130 H C 0.502 175.756 175.328 -0.124 0.000 1.090 130 H CA 1.848 57.795 56.048 -0.167 0.000 1.327 130 H CB -0.053 29.559 29.762 -0.249 0.000 1.383 130 H HN 0.217 nan 8.280 nan 0.000 0.508 131 Y N 0.793 121.172 120.300 0.131 0.000 2.583 131 Y HA 0.183 4.732 4.550 -0.000 0.000 0.294 131 Y C 1.972 178.016 175.900 0.241 0.000 1.170 131 Y CA -0.178 58.020 58.100 0.163 0.000 1.265 131 Y CB -0.167 38.477 38.460 0.307 0.000 1.119 131 Y HN 0.210 nan 8.280 nan 0.000 0.522 132 K N 0.674 121.211 120.400 0.227 0.000 2.077 132 K HA -0.261 4.058 4.320 -0.000 0.000 0.213 132 K C 0.833 177.447 176.600 0.023 0.000 1.051 132 K CA 2.393 58.746 56.287 0.109 0.000 0.929 132 K CB -0.007 32.519 32.500 0.043 0.000 0.715 132 K HN 0.223 nan 8.250 nan 0.000 0.451 133 D N 0.368 120.799 120.400 0.051 0.000 2.309 133 D HA -0.113 4.526 4.640 -0.000 0.000 0.212 133 D C 1.271 177.569 176.300 -0.002 0.000 0.968 133 D CA 0.906 54.918 54.000 0.020 0.000 0.882 133 D CB 0.078 40.907 40.800 0.049 0.000 0.918 133 D HN 0.356 nan 8.370 nan 0.000 0.503 134 L N -0.255 120.990 121.223 0.037 0.000 2.667 134 L HA 0.178 4.517 4.340 -0.000 0.000 0.232 134 L C 2.010 178.662 176.870 -0.363 0.000 1.138 134 L CA -0.112 54.711 54.840 -0.028 0.000 0.921 134 L CB 0.152 42.340 42.059 0.215 0.000 1.180 134 L HN -0.145 nan 8.230 nan 0.000 0.487 135 S N 1.211 116.500 115.700 -0.685 0.000 2.402 135 S HA -0.213 4.256 4.470 -0.000 0.000 0.233 135 S C 1.953 176.113 174.600 -0.734 0.000 1.030 135 S CA 1.684 59.101 58.200 -1.305 0.000 1.003 135 S CB 0.115 62.841 63.200 -0.791 0.000 0.813 135 S HN 0.541 nan 8.310 nan 0.000 0.477 136 A N 0.362 122.934 122.820 -0.413 0.000 2.218 136 A HA 0.257 4.576 4.320 -0.000 0.000 0.209 136 A C 0.726 178.163 177.584 -0.245 0.000 1.168 136 A CA -0.024 51.855 52.037 -0.264 0.000 0.804 136 A CB 0.062 18.957 19.000 -0.176 0.000 0.834 136 A HN 0.268 nan 8.150 nan 0.000 0.482 137 K N 0.814 121.008 120.400 -0.344 0.000 2.237 137 K HA 0.157 4.476 4.320 -0.000 0.000 0.270 137 K C 1.356 177.713 176.600 -0.405 0.000 1.015 137 K CA 0.574 56.584 56.287 -0.461 0.000 0.949 137 K CB 1.012 32.945 32.500 -0.945 0.000 0.976 137 K HN 0.339 nan 8.250 nan 0.000 0.472 138 S N 1.090 116.629 115.700 -0.269 0.000 2.419 138 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 138 S C 1.515 176.102 174.600 -0.022 0.000 1.016 138 S CA 1.084 59.231 58.200 -0.087 0.000 0.974 138 S CB -0.577 62.631 63.200 0.015 0.000 0.786 138 S HN 0.613 nan 8.310 nan 0.000 0.492 139 F N -0.646 119.348 119.950 0.074 0.000 2.765 139 F HA 0.478 5.005 4.527 -0.000 0.000 0.302 139 F C 1.412 177.260 175.800 0.080 0.000 1.111 139 F CA -1.549 56.483 58.000 0.053 0.000 1.359 139 F CB -0.832 38.178 39.000 0.016 0.000 1.097 139 F HN 0.098 nan 8.300 nan 0.000 0.577 140 F N 3.245 123.041 119.950 -0.257 0.000 2.065 140 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 140 F C -0.653 175.157 175.800 0.018 0.000 1.112 140 F CA 1.567 59.497 58.000 -0.117 0.000 1.212 140 F CB -1.643 37.257 39.000 -0.166 0.000 0.975 140 F HN -0.051 nan 8.300 nan 0.000 0.476 141 P HA -0.181 nan 4.420 nan 0.000 0.215 141 P C 0.958 178.238 177.300 -0.034 0.000 1.153 141 P CA 2.288 65.376 63.100 -0.021 0.000 0.853 141 P CB -0.208 31.527 31.700 0.058 0.000 0.788 142 N N -0.936 117.786 118.700 0.036 0.000 2.142 142 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 142 N C 1.622 177.166 175.510 0.056 0.000 1.023 142 N CA 0.415 53.496 53.050 0.051 0.000 0.852 142 N CB -0.534 37.998 38.487 0.076 0.000 0.998 142 N HN 0.016 nan 8.380 nan 0.000 0.424 143 L N 1.562 122.808 121.223 0.039 0.000 2.017 143 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 143 L C 1.834 178.680 176.870 -0.040 0.000 1.073 143 L CA 1.468 56.308 54.840 -0.001 0.000 0.745 143 L CB -0.469 41.519 42.059 -0.118 0.000 0.894 143 L HN 0.138 nan 8.230 nan 0.000 0.432 144 I N -0.406 120.051 120.570 -0.188 0.000 2.252 144 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 144 I C 2.538 178.637 176.117 -0.031 0.000 1.102 144 I CA 1.228 62.443 61.300 -0.141 0.000 1.385 144 I CB -1.393 36.424 38.000 -0.305 0.000 1.064 144 I HN 0.365 nan 8.210 nan 0.000 0.414 145 E N 0.712 120.905 120.200 -0.011 0.000 2.077 145 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 145 E C 2.266 178.920 176.600 0.089 0.000 0.989 145 E CA 1.389 57.807 56.400 0.030 0.000 0.800 145 E CB -0.474 29.248 29.700 0.037 0.000 0.746 145 E HN 0.466 nan 8.360 nan 0.000 0.452 146 Y N 0.270 120.563 120.300 -0.011 0.000 2.114 146 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 146 Y C 2.012 177.938 175.900 0.042 0.000 1.143 146 Y CA 1.559 59.664 58.100 0.008 0.000 1.135 146 Y CB -0.722 37.736 38.460 -0.004 0.000 0.980 146 Y HN 0.156 nan 8.280 nan 0.000 0.499 147 I N 0.514 120.955 120.570 -0.215 0.000 2.756 147 I HA -0.175 3.995 4.170 -0.000 0.000 0.262 147 I C 1.922 177.986 176.117 -0.088 0.000 1.225 147 I CA 2.067 63.224 61.300 -0.240 0.000 1.472 147 I CB -0.550 37.511 38.000 0.102 0.000 1.094 147 I HN 0.548 nan 8.210 nan 0.000 0.454 148 T N -3.810 110.717 114.554 -0.044 0.000 3.092 148 T HA 0.108 4.458 4.350 -0.000 0.000 0.258 148 T C 1.615 176.293 174.700 -0.036 0.000 1.031 148 T CA 0.388 62.464 62.100 -0.040 0.000 0.925 148 T CB -0.584 68.263 68.868 -0.035 0.000 1.036 148 T HN 0.328 nan 8.240 nan 0.000 0.544 149 S N 0.333 116.020 115.700 -0.021 0.000 2.555 149 S HA 0.474 4.944 4.470 -0.000 0.000 0.230 149 S C 1.050 175.650 174.600 0.000 0.000 0.978 149 S CA 0.103 58.309 58.200 0.011 0.000 0.934 149 S CB -0.289 62.953 63.200 0.069 0.000 0.766 149 S HN 0.964 nan 8.310 nan 0.000 0.533 150 G N 0.863 109.649 108.800 -0.024 0.000 2.451 150 G HA2 0.505 4.465 3.960 -0.000 0.000 0.292 150 G HA3 0.505 4.465 3.960 -0.000 0.000 0.292 150 G C -3.556 171.324 174.900 -0.033 0.000 1.427 150 G CA -1.108 43.980 45.100 -0.019 0.000 0.792 150 G HN 0.051 nan 8.290 nan 0.000 0.498 151 P HA 0.416 nan 4.420 nan 0.000 0.272 151 P C 0.201 177.506 177.300 0.009 0.000 1.223 151 P CA -0.069 63.022 63.100 -0.014 0.000 0.784 151 P CB 1.561 33.261 31.700 0.001 0.000 0.923 152 V N -0.237 119.704 119.914 0.044 0.000 3.103 152 V HA 0.649 4.768 4.120 -0.000 0.000 0.318 152 V C -0.447 175.690 176.094 0.072 0.000 1.114 152 V CA -1.013 61.311 62.300 0.039 0.000 1.020 152 V CB 1.942 33.783 31.823 0.030 0.000 1.085 152 V HN 0.240 nan 8.190 nan 0.000 0.446 153 V N 0.923 120.854 119.914 0.028 0.000 2.376 153 V HA 0.361 4.481 4.120 -0.000 0.000 0.287 153 V C -0.102 175.980 176.094 -0.021 0.000 1.015 153 V CA -0.301 62.024 62.300 0.042 0.000 0.834 153 V CB 1.036 32.893 31.823 0.056 0.000 1.001 153 V HN 1.133 nan 8.190 nan 0.000 0.428 154 C N 6.923 126.212 119.300 -0.018 0.000 2.452 154 C HA 0.736 5.195 4.460 -0.000 0.000 0.379 154 C C 0.266 175.346 174.990 0.150 0.000 1.275 154 C CA -0.555 58.410 59.018 -0.088 0.000 2.056 154 C CB -0.144 27.392 27.740 -0.341 0.000 2.506 154 C HN 0.817 nan 8.230 nan 0.000 0.560 155 M N 2.347 122.034 119.600 0.146 0.000 2.484 155 M HA 0.625 5.105 4.480 -0.000 0.000 0.289 155 M C -0.703 175.722 176.300 0.207 0.000 1.206 155 M CA -0.241 55.187 55.300 0.212 0.000 0.892 155 M CB 2.114 34.819 32.600 0.175 0.000 1.712 155 M HN 0.681 nan 8.290 nan 0.000 0.462 156 A N 1.705 124.468 122.820 -0.095 0.000 2.343 156 A HA 0.841 5.161 4.320 -0.000 0.000 0.308 156 A C -2.307 175.082 177.584 -0.325 0.000 1.092 156 A CA -0.398 51.560 52.037 -0.131 0.000 0.751 156 A CB 0.774 19.552 19.000 -0.370 0.000 1.203 156 A HN 0.841 nan 8.150 nan 0.000 0.452 157 W N 0.725 121.943 121.300 -0.136 0.000 2.736 157 W HA 0.629 5.289 4.660 -0.000 0.000 0.335 157 W C 0.207 176.646 176.519 -0.132 0.000 1.059 157 W CA -0.210 57.058 57.345 -0.129 0.000 1.226 157 W CB 1.653 30.970 29.460 -0.238 0.000 1.416 157 W HN 0.762 nan 8.180 nan 0.000 0.505 158 E N 1.355 121.643 120.200 0.147 0.000 2.227 158 E HA 0.750 5.099 4.350 -0.000 0.000 0.268 158 E C -0.248 176.449 176.600 0.162 0.000 0.907 158 E CA -0.764 55.677 56.400 0.069 0.000 0.786 158 E CB 1.872 31.572 29.700 -0.001 0.000 1.191 158 E HN 0.674 nan 8.360 nan 0.000 0.411 159 G N 1.005 109.874 108.800 0.114 0.000 2.352 159 G HA2 0.084 4.043 3.960 -0.000 0.000 0.303 159 G HA3 0.084 4.043 3.960 -0.000 0.000 0.303 159 G C -1.314 173.684 174.900 0.164 0.000 1.593 159 G CA -0.446 44.807 45.100 0.254 0.000 0.963 159 G HN 0.531 nan 8.290 nan 0.000 0.685 160 V N 1.857 121.878 119.914 0.178 0.000 2.529 160 V HA 0.493 4.613 4.120 -0.000 0.000 0.292 160 V C 1.566 177.756 176.094 0.160 0.000 1.028 160 V CA 2.111 64.482 62.300 0.117 0.000 1.074 160 V CB 0.689 32.562 31.823 0.083 0.000 0.958 160 V HN 2.919 nan 8.190 nan 0.000 0.481 161 G N 4.141 112.987 108.800 0.076 0.000 2.155 161 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 161 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 161 G C 0.772 175.666 174.900 -0.010 0.000 0.983 161 G CA 0.775 45.913 45.100 0.063 0.000 0.676 161 G HN 1.521 nan 8.290 nan 0.000 0.528 162 V N -0.049 119.763 119.914 -0.171 0.000 2.469 162 V HA -0.180 3.939 4.120 -0.000 0.000 0.251 162 V C 2.759 178.601 176.094 -0.420 0.000 1.064 162 V CA 2.864 64.759 62.300 -0.674 0.000 1.066 162 V CB -0.185 31.173 31.823 -0.776 0.000 0.667 162 V HN 0.436 nan 8.190 nan 0.000 0.461 163 V N 0.530 120.318 119.914 -0.211 0.000 2.237 163 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 163 V C 2.817 178.846 176.094 -0.107 0.000 1.046 163 V CA 2.326 64.540 62.300 -0.144 0.000 1.007 163 V CB -1.353 30.428 31.823 -0.070 0.000 0.638 163 V HN 0.641 nan 8.190 nan 0.000 0.445 164 A N -0.877 121.907 122.820 -0.059 0.000 1.933 164 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 164 A C 2.552 180.131 177.584 -0.007 0.000 1.175 164 A CA 2.220 54.245 52.037 -0.021 0.000 0.628 164 A CB -0.775 18.228 19.000 0.005 0.000 0.814 164 A HN 0.478 nan 8.150 nan 0.000 0.444 165 S N -0.466 115.235 115.700 0.001 0.000 2.368 165 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 165 S C 2.197 176.836 174.600 0.065 0.000 1.030 165 S CA 1.532 59.780 58.200 0.082 0.000 0.999 165 S CB -0.473 62.882 63.200 0.257 0.000 0.844 165 S HN 0.802 nan 8.310 nan 0.000 0.459 166 A N 2.376 125.162 122.820 -0.058 0.000 1.902 166 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 166 A C 2.241 179.839 177.584 0.023 0.000 1.181 166 A CA 1.208 53.237 52.037 -0.014 0.000 0.623 166 A CB -0.606 18.205 19.000 -0.315 0.000 0.818 166 A HN 0.464 nan 8.150 nan 0.000 0.443 167 R N -0.113 120.366 120.500 -0.035 0.000 2.105 167 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 167 R C 2.185 178.492 176.300 0.012 0.000 1.135 167 R CA 1.757 57.844 56.100 -0.021 0.000 0.967 167 R CB -0.626 29.660 30.300 -0.024 0.000 0.861 167 R HN 0.725 nan 8.270 nan 0.000 0.442 168 K N 0.860 121.275 120.400 0.024 0.000 2.057 168 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 168 K C 2.189 178.803 176.600 0.023 0.000 1.050 168 K CA 0.872 57.174 56.287 0.026 0.000 0.935 168 K CB -0.028 32.492 32.500 0.034 0.000 0.715 168 K HN 0.077 nan 8.250 nan 0.000 0.439 169 L N 0.811 122.060 121.223 0.043 0.000 2.141 169 L HA -0.150 4.189 4.340 -0.000 0.000 0.209 169 L C 2.340 179.198 176.870 -0.019 0.000 1.094 169 L CA 0.953 55.790 54.840 -0.006 0.000 0.763 169 L CB -0.323 41.719 42.059 -0.029 0.000 0.908 169 L HN 0.258 nan 8.230 nan 0.000 0.437 170 I N -0.722 119.873 120.570 0.041 0.000 2.286 170 I HA -0.019 4.151 4.170 -0.000 0.000 0.245 170 I C 1.266 177.391 176.117 0.013 0.000 1.104 170 I CA 0.760 62.082 61.300 0.038 0.000 1.397 170 I CB -0.355 37.678 38.000 0.054 0.000 1.072 170 I HN 0.400 nan 8.210 nan 0.000 0.417 171 G N 1.038 109.845 108.800 0.012 0.000 2.712 171 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.683 171 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.683 171 G C -0.501 174.408 174.900 0.015 0.000 1.320 171 G CA -0.862 44.243 45.100 0.008 0.000 0.847 171 G HN 0.166 nan 8.290 nan 0.000 0.553 172 K N -0.071 120.337 120.400 0.013 0.000 2.440 172 K HA 0.268 4.588 4.320 -0.000 0.000 0.270 172 K C 1.902 178.515 176.600 0.022 0.000 0.980 172 K CA 0.506 56.803 56.287 0.017 0.000 0.953 172 K CB 0.227 32.733 32.500 0.011 0.000 0.925 172 K HN 0.553 nan 8.250 nan 0.000 0.497 173 T N 0.571 115.142 114.554 0.028 0.000 2.699 173 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 173 T C 0.595 175.304 174.700 0.015 0.000 1.036 173 T CA 1.460 63.580 62.100 0.033 0.000 1.147 173 T CB -0.178 68.711 68.868 0.034 0.000 0.862 173 T HN 0.584 nan 8.240 nan 0.000 0.446 174 D N 1.391 121.792 120.400 0.003 0.000 2.339 174 D HA 0.175 4.814 4.640 -0.000 0.000 0.241 174 D C -1.932 174.365 176.300 -0.004 0.000 1.183 174 D CA -2.646 51.349 54.000 -0.009 0.000 0.859 174 D CB 1.596 42.388 40.800 -0.014 0.000 1.067 174 D HN -0.007 nan 8.370 nan 0.000 0.484 175 P HA -0.088 nan 4.420 nan 0.000 0.219 175 P C 1.541 178.837 177.300 -0.007 0.000 1.146 175 P CA 0.811 63.909 63.100 -0.003 0.000 0.808 175 P CB 0.280 31.978 31.700 -0.003 0.000 0.779 176 L N -1.266 119.951 121.223 -0.010 0.000 2.141 176 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 176 L C 2.362 179.228 176.870 -0.008 0.000 1.094 176 L CA 1.208 56.042 54.840 -0.010 0.000 0.763 176 L CB -0.649 41.402 42.059 -0.013 0.000 0.908 176 L HN 0.007 nan 8.230 nan 0.000 0.437 177 Q N 0.049 119.846 119.800 -0.006 0.000 2.302 177 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 177 Q C 0.997 176.995 176.000 -0.002 0.000 0.936 177 Q CA 0.458 56.259 55.803 -0.004 0.000 0.886 177 Q CB -0.073 28.664 28.738 -0.002 0.000 0.986 177 Q HN 0.368 nan 8.270 nan 0.000 0.487 178 A N 2.425 125.244 122.820 -0.002 0.000 2.565 178 A HA 0.011 4.330 4.320 -0.000 0.000 0.237 178 A C 0.255 177.836 177.584 -0.005 0.000 1.053 178 A CA 0.022 52.059 52.037 -0.001 0.000 0.755 178 A CB 0.204 19.204 19.000 -0.000 0.000 0.980 178 A HN -0.011 nan 8.150 nan 0.000 0.506 179 E N 2.010 122.206 120.200 -0.006 0.000 2.366 179 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 179 E C -2.358 174.235 176.600 -0.013 0.000 1.051 179 E CA -1.896 54.499 56.400 -0.008 0.000 0.884 179 E CB -0.101 29.595 29.700 -0.007 0.000 1.006 179 E HN 0.365 nan 8.360 nan 0.000 0.417 180 P HA 0.057 nan 4.420 nan 0.000 0.268 180 P C 0.682 177.968 177.300 -0.022 0.000 1.205 180 P CA 0.949 64.039 63.100 -0.018 0.000 0.771 180 P CB 0.562 32.253 31.700 -0.015 0.000 0.858 181 G N 1.277 110.059 108.800 -0.030 0.000 2.307 181 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.210 181 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.210 181 G C 0.350 175.220 174.900 -0.050 0.000 1.005 181 G CA 0.198 45.275 45.100 -0.039 0.000 0.634 181 G HN 0.784 nan 8.290 nan 0.000 0.496 182 T N -0.518 114.011 114.554 -0.041 0.000 2.874 182 T HA 0.717 5.067 4.350 -0.000 0.000 0.281 182 T C 1.741 176.410 174.700 -0.052 0.000 0.994 182 T CA -0.094 61.978 62.100 -0.047 0.000 1.015 182 T CB 1.684 70.537 68.868 -0.025 0.000 1.028 182 T HN 0.233 nan 8.240 nan 0.000 0.523 183 I N 0.588 121.120 120.570 -0.063 0.000 2.127 183 I HA -0.177 3.993 4.170 -0.000 0.000 0.241 183 I C 3.053 179.157 176.117 -0.021 0.000 1.075 183 I CA 1.428 62.695 61.300 -0.055 0.000 1.334 183 I CB -0.320 37.648 38.000 -0.054 0.000 1.040 183 I HN 0.675 nan 8.210 nan 0.000 0.405 184 R N 0.502 120.998 120.500 -0.006 0.000 2.115 184 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 184 R C 2.367 178.665 176.300 -0.004 0.000 1.100 184 R CA 1.191 57.293 56.100 0.004 0.000 0.980 184 R CB -0.566 29.743 30.300 0.016 0.000 0.875 184 R HN 0.444 nan 8.270 nan 0.000 0.445 185 G N 0.980 109.774 108.800 -0.010 0.000 2.422 185 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.218 185 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.218 185 G C 0.859 175.751 174.900 -0.014 0.000 1.140 185 G CA 0.684 45.777 45.100 -0.012 0.000 0.775 185 G HN 0.201 nan 8.290 nan 0.000 0.545 186 D N -0.108 120.280 120.400 -0.020 0.000 2.277 186 D HA 0.106 4.745 4.640 -0.000 0.000 0.209 186 D C 2.023 178.314 176.300 -0.015 0.000 0.970 186 D CA 0.393 54.381 54.000 -0.021 0.000 0.874 186 D CB 0.345 41.127 40.800 -0.030 0.000 0.982 186 D HN 0.318 nan 8.370 nan 0.000 0.504 187 L N -0.315 120.901 121.223 -0.012 0.000 3.069 187 L HA 0.514 4.853 4.340 -0.000 0.000 0.271 187 L C 0.308 177.180 176.870 0.003 0.000 1.201 187 L CA -0.295 54.542 54.840 -0.005 0.000 1.015 187 L CB 0.834 42.890 42.059 -0.005 0.000 1.371 187 L HN -0.167 nan 8.230 nan 0.000 0.574 188 A N 0.040 122.861 122.820 0.002 0.000 2.566 188 A HA 0.672 4.991 4.320 -0.000 0.000 0.292 188 A C 0.168 177.750 177.584 -0.003 0.000 1.112 188 A CA 0.023 52.063 52.037 0.004 0.000 0.707 188 A CB 1.863 20.871 19.000 0.013 0.000 1.302 188 A HN -0.068 nan 8.150 nan 0.000 0.409 189 V N -2.885 117.024 119.914 -0.008 0.000 3.485 189 V HA 0.408 4.528 4.120 -0.000 0.000 0.280 189 V C 0.148 176.228 176.094 -0.023 0.000 1.495 189 V CA 0.711 63.002 62.300 -0.014 0.000 1.018 189 V CB -0.221 31.593 31.823 -0.014 0.000 0.818 189 V HN 0.838 nan 8.190 nan 0.000 0.436 190 Q N -0.358 119.424 119.800 -0.031 0.000 2.359 190 Q HA 0.382 4.722 4.340 -0.000 0.000 0.274 190 Q C 0.367 176.332 176.000 -0.059 0.000 1.074 190 Q CA 0.157 55.930 55.803 -0.049 0.000 0.810 190 Q CB 2.579 31.278 28.738 -0.066 0.000 1.342 190 Q HN 0.277 nan 8.270 nan 0.000 0.427 191 T N 1.333 115.847 114.554 -0.068 0.000 2.759 191 T HA -0.127 4.222 4.350 -0.000 0.000 0.269 191 T C 1.299 175.930 174.700 -0.116 0.000 1.042 191 T CA 1.624 63.681 62.100 -0.073 0.000 1.140 191 T CB -0.254 68.562 68.868 -0.086 0.000 0.864 191 T HN 0.816 nan 8.240 nan 0.000 0.455 192 G N 0.595 109.286 108.800 -0.181 0.000 2.776 192 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.209 192 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.209 192 G C 0.846 175.457 174.900 -0.482 0.000 1.145 192 G CA 0.006 44.914 45.100 -0.319 0.000 0.791 192 G HN 0.257 nan 8.290 nan 0.000 0.530 193 R N 0.600 120.957 120.500 -0.239 0.000 2.593 193 R HA 0.081 4.421 4.340 -0.000 0.000 0.258 193 R C -0.230 176.076 176.300 0.011 0.000 1.410 193 R CA -0.362 55.659 56.100 -0.132 0.000 1.537 193 R CB -0.038 30.199 30.300 -0.104 0.000 1.362 193 R HN 0.376 nan 8.270 nan 0.000 0.734 194 N N 1.371 120.108 118.700 0.062 0.000 2.378 194 N HA -0.003 4.736 4.740 -0.000 0.000 0.243 194 N C 1.284 176.858 175.510 0.107 0.000 1.137 194 N CA -0.180 52.914 53.050 0.072 0.000 0.862 194 N CB -0.564 37.958 38.487 0.058 0.000 1.116 194 N HN 0.591 nan 8.380 nan 0.000 0.499 195 I N -4.522 116.128 120.570 0.133 0.000 3.538 195 I HA -0.383 3.786 4.170 -0.000 0.000 0.191 195 I C -0.378 175.799 176.117 0.100 0.000 0.468 195 I CA 1.226 62.597 61.300 0.118 0.000 1.255 195 I CB -1.441 36.604 38.000 0.076 0.000 1.056 195 I HN 0.134 nan 8.210 nan 0.000 0.288 196 V N 0.047 120.024 119.914 0.105 0.000 3.178 196 V HA 0.719 4.838 4.120 -0.000 0.000 0.302 196 V C -1.227 174.939 176.094 0.120 0.000 1.262 196 V CA -0.116 62.235 62.300 0.085 0.000 1.030 196 V CB 2.287 34.154 31.823 0.072 0.000 1.074 196 V HN 0.490 nan 8.190 nan 0.000 0.438 197 H N 2.231 121.284 119.070 -0.028 0.000 2.768 197 H HA 0.859 5.415 4.556 -0.000 0.000 0.371 197 H C -0.431 174.845 175.328 -0.086 0.000 1.151 197 H CA 0.262 56.302 56.048 -0.013 0.000 1.165 197 H CB 2.327 32.094 29.762 0.009 0.000 1.722 197 H HN 1.023 nan 8.280 nan 0.000 0.543 198 G N 1.818 110.038 108.800 -0.967 0.000 2.638 198 G HA2 0.410 4.370 3.960 -0.000 0.000 0.302 198 G HA3 0.410 4.370 3.960 -0.000 0.000 0.302 198 G C -1.060 173.415 174.900 -0.708 0.000 1.365 198 G CA -0.827 43.847 45.100 -0.710 0.000 0.987 198 G HN 0.685 nan 8.290 nan 0.000 0.495 199 S N 0.588 116.102 115.700 -0.310 0.000 2.558 199 S HA 0.069 4.539 4.470 -0.000 0.000 0.291 199 S C 1.144 175.729 174.600 -0.024 0.000 1.306 199 S CA 0.381 58.576 58.200 -0.008 0.000 1.056 199 S CB 1.023 64.278 63.200 0.092 0.000 0.836 199 S HN 0.816 nan 8.310 nan 0.000 0.504 200 D N 0.144 120.581 120.400 0.061 0.000 2.339 200 D HA 0.040 4.680 4.640 -0.000 0.000 0.217 200 D C 0.341 176.663 176.300 0.037 0.000 1.050 200 D CA 0.043 54.070 54.000 0.045 0.000 0.856 200 D CB -0.025 40.826 40.800 0.084 0.000 0.922 200 D HN 0.412 nan 8.370 nan 0.000 0.518 201 S N -1.798 113.927 115.700 0.042 0.000 2.567 201 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 201 S C -2.556 172.063 174.600 0.032 0.000 1.152 201 S CA -0.948 57.271 58.200 0.032 0.000 0.835 201 S CB 1.992 65.216 63.200 0.040 0.000 1.115 201 S HN -0.230 nan 8.310 nan 0.000 0.459 202 P HA -0.188 nan 4.420 nan 0.000 0.218 202 P C 1.254 178.573 177.300 0.033 0.000 1.148 202 P CA 1.880 64.992 63.100 0.019 0.000 0.822 202 P CB -0.112 31.594 31.700 0.011 0.000 0.784 203 E N 0.634 120.855 120.200 0.035 0.000 2.072 203 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 203 E C 1.803 178.437 176.600 0.057 0.000 0.985 203 E CA 1.176 57.599 56.400 0.039 0.000 0.801 203 E CB -1.208 28.512 29.700 0.034 0.000 0.750 203 E HN 0.298 nan 8.360 nan 0.000 0.452 204 N N 0.645 119.388 118.700 0.072 0.000 2.381 204 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 204 N C 1.928 177.518 175.510 0.133 0.000 1.025 204 N CA 0.492 53.605 53.050 0.106 0.000 0.888 204 N CB -0.101 38.462 38.487 0.127 0.000 0.965 204 N HN 0.349 nan 8.380 nan 0.000 0.438 205 G N 1.595 110.458 108.800 0.105 0.000 2.421 205 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 205 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 205 G C 1.491 176.457 174.900 0.110 0.000 1.171 205 G CA 0.658 45.827 45.100 0.116 0.000 0.775 205 G HN 0.220 nan 8.290 nan 0.000 0.543 206 K N -0.074 120.370 120.400 0.073 0.000 2.057 206 K HA -0.024 4.295 4.320 -0.000 0.000 0.206 206 K C 2.562 179.199 176.600 0.063 0.000 1.050 206 K CA 0.892 57.214 56.287 0.057 0.000 0.935 206 K CB -0.152 32.370 32.500 0.037 0.000 0.715 206 K HN 0.210 nan 8.250 nan 0.000 0.439 207 R N 1.823 122.364 120.500 0.069 0.000 2.080 207 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 207 R C 1.781 178.128 176.300 0.079 0.000 1.137 207 R CA 1.896 58.035 56.100 0.065 0.000 0.943 207 R CB -0.036 30.305 30.300 0.070 0.000 0.846 207 R HN 0.237 nan 8.270 nan 0.000 0.431 208 E N 0.267 120.537 120.200 0.116 0.000 2.072 208 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 208 E C 2.144 178.715 176.600 -0.049 0.000 0.985 208 E CA 1.420 57.870 56.400 0.083 0.000 0.801 208 E CB -0.122 29.659 29.700 0.135 0.000 0.750 208 E HN 0.436 nan 8.360 nan 0.000 0.452 209 I N 1.052 121.659 120.570 0.063 0.000 2.226 209 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 209 I C 2.516 178.728 176.117 0.158 0.000 1.100 209 I CA 1.202 62.613 61.300 0.184 0.000 1.374 209 I CB -0.467 37.630 38.000 0.161 0.000 1.057 209 I HN 0.170 nan 8.210 nan 0.000 0.413 210 G N 0.601 109.448 108.800 0.077 0.000 2.443 210 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 210 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 210 G C 1.604 176.502 174.900 -0.002 0.000 1.131 210 G CA 0.339 45.465 45.100 0.043 0.000 0.775 210 G HN 0.241 nan 8.290 nan 0.000 0.547 211 L N -1.213 119.989 121.223 -0.036 0.000 2.102 211 L HA 0.302 4.642 4.340 -0.000 0.000 0.202 211 L C 2.348 179.026 176.870 -0.320 0.000 1.076 211 L CA 1.191 55.929 54.840 -0.170 0.000 0.761 211 L CB -0.389 41.552 42.059 -0.196 0.000 0.921 211 L HN 0.320 nan 8.230 nan 0.000 0.444 212 W N -1.379 119.694 121.300 -0.377 0.000 2.523 212 W HA 0.099 4.759 4.660 -0.000 0.000 0.278 212 W C 0.698 176.830 176.519 -0.646 0.000 1.236 212 W CA 0.067 57.072 57.345 -0.567 0.000 1.306 212 W CB -0.253 28.707 29.460 -0.833 0.000 1.101 212 W HN -0.115 nan 8.180 nan 0.000 0.577 213 F N 0.705 120.605 119.950 -0.083 0.000 2.440 213 F HA 0.359 4.886 4.527 -0.001 0.000 0.328 213 F C 0.492 176.233 175.800 -0.099 0.000 1.070 213 F CA -1.151 56.789 58.000 -0.100 0.000 1.011 213 F CB 0.936 39.913 39.000 -0.038 0.000 1.226 213 F HN -0.555 nan 8.300 nan 0.000 0.491 214 K N 1.308 121.796 120.400 0.147 0.000 2.240 214 K HA 0.144 4.464 4.320 -0.000 0.000 0.271 214 K C 0.504 177.149 176.600 0.076 0.000 1.018 214 K CA -0.538 55.787 56.287 0.064 0.000 0.874 214 K CB 1.800 34.319 32.500 0.031 0.000 1.098 214 K HN 0.513 nan 8.250 nan 0.000 0.458 215 E N 2.933 123.158 120.200 0.042 0.000 2.196 215 E HA -0.256 4.094 4.350 -0.000 0.000 0.222 215 E C 1.574 178.177 176.600 0.005 0.000 1.072 215 E CA 2.495 58.905 56.400 0.017 0.000 0.902 215 E CB -0.455 29.249 29.700 0.007 0.000 0.780 215 E HN 0.910 nan 8.360 nan 0.000 0.467 216 G N -0.516 108.292 108.800 0.013 0.000 2.586 216 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 216 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 216 G C 1.147 176.052 174.900 0.008 0.000 1.128 216 G CA 0.723 45.828 45.100 0.007 0.000 0.774 216 G HN 0.423 nan 8.290 nan 0.000 0.543 217 E N -0.752 119.465 120.200 0.027 0.000 2.299 217 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 217 E C 0.134 176.697 176.600 -0.060 0.000 0.998 217 E CA -0.290 56.135 56.400 0.043 0.000 0.851 217 E CB 0.157 29.975 29.700 0.196 0.000 0.795 217 E HN 0.250 nan 8.360 nan 0.000 0.492 218 L N 0.736 121.880 121.223 -0.131 0.000 2.417 218 L HA 0.045 4.385 4.340 -0.000 0.000 0.268 218 L C -0.243 176.571 176.870 -0.092 0.000 1.158 218 L CA 0.158 54.877 54.840 -0.201 0.000 0.819 218 L CB 0.870 42.800 42.059 -0.215 0.000 1.112 218 L HN 0.042 nan 8.230 nan 0.000 0.458 219 C N 2.853 122.114 119.300 -0.066 0.000 2.408 219 C HA 0.581 5.041 4.460 -0.000 0.000 0.321 219 C C -0.072 175.004 174.990 0.143 0.000 1.245 219 C CA -1.302 57.726 59.018 0.017 0.000 1.523 219 C CB 1.219 28.947 27.740 -0.020 0.000 2.178 219 C HN 0.565 nan 8.230 nan 0.000 0.488 220 K N 3.265 123.749 120.400 0.139 0.000 2.130 220 K HA 0.648 4.968 4.320 -0.000 0.000 0.268 220 K C -0.455 176.332 176.600 0.312 0.000 0.983 220 K CA -0.089 56.294 56.287 0.160 0.000 0.893 220 K CB 1.535 34.066 32.500 0.052 0.000 1.066 220 K HN 0.955 nan 8.250 nan 0.000 0.450 221 W N 0.441 121.720 121.300 -0.036 0.000 3.153 221 W HA 0.353 5.012 4.660 -0.001 0.000 0.316 221 W C -1.540 174.973 176.519 -0.010 0.000 1.255 221 W CA -0.676 56.655 57.345 -0.023 0.000 1.192 221 W CB 0.398 29.842 29.460 -0.026 0.000 1.400 221 W HN 0.299 nan 8.180 nan 0.000 0.568 222 D N 2.283 122.756 120.400 0.121 0.000 2.373 222 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 222 D C -0.156 176.152 176.300 0.013 0.000 1.091 222 D CA -0.084 53.895 54.000 -0.035 0.000 0.840 222 D CB 2.124 42.937 40.800 0.022 0.000 1.060 222 D HN 0.276 nan 8.370 nan 0.000 0.502 223 S N 1.250 116.812 115.700 -0.231 0.000 2.510 223 S HA 0.256 4.725 4.470 -0.000 0.000 0.279 223 S C 1.357 175.986 174.600 0.048 0.000 1.284 223 S CA -0.489 57.651 58.200 -0.101 0.000 1.059 223 S CB 1.016 64.037 63.200 -0.300 0.000 0.901 223 S HN 0.490 nan 8.310 nan 0.000 0.491 224 A N 5.208 128.117 122.820 0.149 0.000 1.972 224 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 224 A C 1.696 179.373 177.584 0.154 0.000 1.169 224 A CA 1.183 53.302 52.037 0.136 0.000 0.635 224 A CB -0.458 18.631 19.000 0.149 0.000 0.810 224 A HN 0.848 nan 8.150 nan 0.000 0.446 225 L N -0.850 120.470 121.223 0.162 0.000 2.611 225 L HA 0.122 4.461 4.340 -0.000 0.000 0.229 225 L C 2.579 179.538 176.870 0.148 0.000 1.137 225 L CA 0.239 55.215 54.840 0.227 0.000 0.901 225 L CB -0.293 41.882 42.059 0.194 0.000 1.098 225 L HN 0.403 nan 8.230 nan 0.000 0.456 226 A N 0.423 123.269 122.820 0.042 0.000 1.903 226 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 226 A C 2.324 179.865 177.584 -0.071 0.000 1.191 226 A CA 2.717 54.735 52.037 -0.031 0.000 0.638 226 A CB -0.899 18.057 19.000 -0.072 0.000 0.823 226 A HN 0.378 nan 8.150 nan 0.000 0.451 227 T N -2.032 112.431 114.554 -0.151 0.000 2.929 227 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 227 T C 1.158 175.568 174.700 -0.484 0.000 1.085 227 T CA 1.405 63.288 62.100 -0.361 0.000 1.125 227 T CB -0.356 68.189 68.868 -0.537 0.000 0.874 227 T HN 0.761 nan 8.240 nan 0.000 0.494 228 W N -0.094 121.195 121.300 -0.018 0.000 3.211 228 W HA 0.375 5.035 4.660 -0.000 0.000 0.292 228 W C 1.467 177.969 176.519 -0.030 0.000 1.268 228 W CA -0.537 56.796 57.345 -0.019 0.000 1.702 228 W CB 0.166 29.619 29.460 -0.012 0.000 1.092 228 W HN 0.095 nan 8.180 nan 0.000 0.643 229 L N -0.198 121.088 121.223 0.105 0.000 2.470 229 L HA 0.284 4.623 4.340 -0.000 0.000 0.219 229 L C 0.547 177.410 176.870 -0.012 0.000 1.071 229 L CA 1.200 56.061 54.840 0.035 0.000 0.850 229 L CB -0.453 41.606 42.059 -0.000 0.000 1.040 229 L HN -0.159 nan 8.230 nan 0.000 0.475 230 R N 0.520 120.998 120.500 -0.036 0.000 2.584 230 R HA 0.273 4.612 4.340 -0.000 0.000 0.276 230 R C -0.330 175.921 176.300 -0.081 0.000 1.046 230 R CA -0.480 55.592 56.100 -0.047 0.000 0.906 230 R CB 2.342 32.619 30.300 -0.039 0.000 1.215 230 R HN 0.114 nan 8.270 nan 0.000 0.449 231 E N 0.000 120.157 120.200 -0.071 0.000 2.725 231 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 231 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 231 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440