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 1z6b_1_E DATA FIRST_RESID 84 DATA SEQUENCE DTSIDIEDIK KILPHRYPFL LVDKVIYMQP NKTIIGLKQV STNEPFFNGH DATA SEQUENCE FPQKQIMPGV LQIEALAQLA GILCLKSXXX XXNNLFLFAG VDGVRWKKPV DATA SEQUENCE LPGDTLTMQA NLISFKXXXG IAKLSGVGYV NGKVVINISE MTFAL 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.328 176.300 0.047 0.000 2.045 84 D CA 0.000 54.039 54.000 0.065 0.000 0.868 84 D CB 0.000 40.685 40.800 -0.191 0.000 0.688 85 T N 0.459 115.005 114.554 -0.013 0.000 2.899 85 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 85 T C 0.557 175.252 174.700 -0.009 0.000 1.004 85 T CA -0.571 61.528 62.100 -0.003 0.000 1.043 85 T CB 0.896 69.757 68.868 -0.012 0.000 1.013 85 T HN 0.378 nan 8.240 nan 0.000 0.518 86 S N 0.866 116.569 115.700 0.005 0.000 2.632 86 S HA 0.624 5.094 4.470 -0.000 0.000 0.267 86 S C -0.331 174.266 174.600 -0.006 0.000 1.276 86 S CA -0.900 57.303 58.200 0.006 0.000 0.998 86 S CB 0.196 63.406 63.200 0.016 0.000 0.953 86 S HN 0.562 nan 8.310 nan 0.000 0.547 87 I N 2.060 122.627 120.570 -0.005 0.000 2.410 87 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 87 I C -0.328 175.791 176.117 0.003 0.000 1.009 87 I CA -0.857 60.438 61.300 -0.007 0.000 1.111 87 I CB 1.518 39.508 38.000 -0.016 0.000 1.262 87 I HN 0.781 nan 8.210 nan 0.000 0.443 88 D N 5.100 125.503 120.400 0.005 0.000 2.414 88 D HA 0.020 4.660 4.640 -0.000 0.000 0.259 88 D C 0.978 177.286 176.300 0.014 0.000 1.269 88 D CA -0.349 53.657 54.000 0.011 0.000 1.028 88 D CB 1.059 41.865 40.800 0.010 0.000 1.093 88 D HN 0.415 nan 8.370 nan 0.000 0.545 89 I N -0.306 120.275 120.570 0.019 0.000 2.353 89 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 89 I C 1.786 177.919 176.117 0.027 0.000 1.119 89 I CA 1.375 62.690 61.300 0.025 0.000 1.417 89 I CB -0.521 37.496 38.000 0.030 0.000 1.078 89 I HN 0.326 nan 8.210 nan 0.000 0.421 90 E N 0.285 120.497 120.200 0.021 0.000 2.106 90 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 90 E C 1.718 178.329 176.600 0.019 0.000 0.984 90 E CA 1.175 57.588 56.400 0.021 0.000 0.806 90 E CB -0.466 29.243 29.700 0.015 0.000 0.750 90 E HN 0.527 nan 8.360 nan 0.000 0.458 91 D N 0.781 121.189 120.400 0.013 0.000 2.149 91 D HA -0.012 4.627 4.640 -0.000 0.000 0.201 91 D C 2.131 178.438 176.300 0.011 0.000 0.972 91 D CA 0.335 54.340 54.000 0.008 0.000 0.835 91 D CB -0.197 40.604 40.800 0.001 0.000 0.966 91 D HN 0.144 nan 8.370 nan 0.000 0.476 92 I N 0.817 121.396 120.570 0.015 0.000 2.208 92 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 92 I C 2.127 178.268 176.117 0.039 0.000 1.097 92 I CA 1.301 62.613 61.300 0.020 0.000 1.363 92 I CB -0.025 37.987 38.000 0.021 0.000 1.051 92 I HN -0.076 nan 8.210 nan 0.000 0.413 93 K N 0.500 120.926 120.400 0.044 0.000 2.211 93 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 93 K C 1.936 178.566 176.600 0.050 0.000 1.050 93 K CA 0.960 57.281 56.287 0.058 0.000 0.945 93 K CB 0.002 32.535 32.500 0.055 0.000 0.732 93 K HN 0.250 nan 8.250 nan 0.000 0.451 94 K N 0.258 120.678 120.400 0.033 0.000 2.288 94 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 94 K C 1.694 178.311 176.600 0.028 0.000 1.048 94 K CA 0.831 57.134 56.287 0.026 0.000 0.956 94 K CB 0.135 32.643 32.500 0.014 0.000 0.746 94 K HN 0.139 nan 8.250 nan 0.000 0.461 95 I N 0.254 120.843 120.570 0.032 0.000 2.556 95 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 95 I C 0.751 176.911 176.117 0.071 0.000 1.105 95 I CA 0.297 61.613 61.300 0.028 0.000 1.436 95 I CB 0.309 38.310 38.000 0.003 0.000 1.139 95 I HN -0.044 nan 8.210 nan 0.000 0.438 96 L N 2.164 123.453 121.223 0.111 0.000 2.334 96 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 96 L C -1.573 175.414 176.870 0.195 0.000 1.036 96 L CA -1.485 53.487 54.840 0.221 0.000 0.807 96 L CB 1.401 43.616 42.059 0.261 0.000 1.231 96 L HN -0.123 nan 8.230 nan 0.000 0.438 97 P HA -0.020 nan 4.420 nan 0.000 0.240 97 P C -0.021 177.280 177.300 0.002 0.000 1.190 97 P CA 0.381 63.502 63.100 0.035 0.000 0.781 97 P CB 0.099 31.762 31.700 -0.061 0.000 0.931 98 H N 0.618 119.723 119.070 0.058 0.000 2.815 98 H HA 0.288 4.844 4.556 -0.000 0.000 0.350 98 H C 1.116 176.497 175.328 0.088 0.000 1.080 98 H CA 0.655 56.749 56.048 0.077 0.000 1.433 98 H CB 0.380 30.195 29.762 0.089 0.000 1.432 98 H HN -0.085 nan 8.280 nan 0.000 0.592 99 R N 1.054 121.677 120.500 0.204 0.000 2.885 99 R HA 0.196 4.536 4.340 -0.000 0.000 0.260 99 R C -0.889 175.545 176.300 0.224 0.000 1.107 99 R CA -1.286 54.926 56.100 0.187 0.000 0.978 99 R CB 0.838 31.220 30.300 0.136 0.000 1.227 99 R HN 0.637 nan 8.270 nan 0.000 0.473 100 Y N 3.620 123.983 120.300 0.106 0.000 2.712 100 Y HA 0.047 4.597 4.550 -0.000 0.000 0.333 100 Y C -1.143 174.829 175.900 0.121 0.000 1.225 100 Y CA -0.366 57.798 58.100 0.107 0.000 1.499 100 Y CB 0.586 39.088 38.460 0.070 0.000 1.288 100 Y HN 0.284 nan 8.280 nan 0.000 0.575 101 P HA 0.162 nan 4.420 nan 0.000 0.250 101 P C -0.740 176.507 177.300 -0.087 0.000 1.808 101 P CA 0.309 62.943 63.100 -0.777 0.000 1.117 101 P CB -0.295 30.904 31.700 -0.835 0.000 1.602 102 F N 0.459 120.342 119.950 -0.111 0.000 2.815 102 F HA 0.301 4.828 4.527 -0.000 0.000 0.335 102 F C -0.158 175.677 175.800 0.059 0.000 1.179 102 F CA -0.610 57.381 58.000 -0.015 0.000 1.204 102 F CB 0.719 39.725 39.000 0.010 0.000 1.050 102 F HN -0.149 nan 8.300 nan 0.000 0.510 103 L N 1.626 122.909 121.223 0.101 0.000 2.272 103 L HA 0.501 4.840 4.340 -0.000 0.000 0.289 103 L C -0.565 176.291 176.870 -0.023 0.000 1.032 103 L CA 0.225 55.103 54.840 0.064 0.000 0.810 103 L CB 0.921 43.059 42.059 0.131 0.000 1.205 103 L HN 0.207 nan 8.230 nan 0.000 0.422 104 L N 5.946 127.109 121.223 -0.099 0.000 3.358 104 L HA 0.370 4.710 4.340 -0.000 0.000 0.301 104 L C -0.820 176.011 176.870 -0.065 0.000 1.276 104 L CA -0.169 54.608 54.840 -0.105 0.000 1.028 104 L CB 0.914 42.843 42.059 -0.217 0.000 1.421 104 L HN 0.331 nan 8.230 nan 0.000 0.604 105 V N -0.615 119.273 119.914 -0.044 0.000 2.448 105 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 105 V C 0.067 176.166 176.094 0.009 0.000 1.025 105 V CA -0.449 61.841 62.300 -0.017 0.000 0.859 105 V CB 2.096 33.902 31.823 -0.028 0.000 0.988 105 V HN 0.069 nan 8.190 nan 0.000 0.431 106 D N 2.540 122.954 120.400 0.022 0.000 2.338 106 D HA 0.146 4.785 4.640 -0.000 0.000 0.208 106 D C 0.599 176.915 176.300 0.027 0.000 0.997 106 D CA 0.776 54.794 54.000 0.032 0.000 0.880 106 D CB 0.833 41.657 40.800 0.040 0.000 0.980 106 D HN 0.578 nan 8.370 nan 0.000 0.509 107 K N -0.070 120.345 120.400 0.025 0.000 2.598 107 K HA 0.313 4.633 4.320 -0.000 0.000 0.271 107 K C -2.072 174.542 176.600 0.023 0.000 0.947 107 K CA -0.482 55.819 56.287 0.023 0.000 0.854 107 K CB 1.940 34.456 32.500 0.027 0.000 1.401 107 K HN -0.310 nan 8.250 nan 0.000 0.415 108 V N 5.960 125.885 119.914 0.018 0.000 2.417 108 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 108 V C 0.893 177.005 176.094 0.030 0.000 1.024 108 V CA -0.515 61.797 62.300 0.020 0.000 0.861 108 V CB 1.302 33.123 31.823 -0.002 0.000 0.985 108 V HN 0.800 nan 8.190 nan 0.000 0.436 109 I N 2.083 122.687 120.570 0.057 0.000 3.790 109 I HA 0.426 4.596 4.170 -0.000 0.000 0.305 109 I C 0.142 176.344 176.117 0.142 0.000 1.253 109 I CA 0.358 61.704 61.300 0.077 0.000 1.355 109 I CB 0.526 38.567 38.000 0.068 0.000 1.137 109 I HN 0.523 nan 8.210 nan 0.000 0.435 110 Y N 1.892 122.188 120.300 -0.007 0.000 2.513 110 Y HA 0.728 5.278 4.550 -0.000 0.000 0.340 110 Y C -1.372 174.522 175.900 -0.011 0.000 1.055 110 Y CA -1.181 56.913 58.100 -0.010 0.000 1.020 110 Y CB 1.897 40.351 38.460 -0.011 0.000 1.301 110 Y HN 0.041 nan 8.280 nan 0.000 0.453 111 M N 5.539 124.718 119.600 -0.702 0.000 2.413 111 M HA 0.334 4.813 4.480 -0.000 0.000 0.287 111 M C -2.236 173.607 176.300 -0.762 0.000 1.186 111 M CA -0.467 54.489 55.300 -0.572 0.000 0.927 111 M CB 2.440 34.882 32.600 -0.263 0.000 1.715 111 M HN 0.849 nan 8.290 nan 0.000 0.478 112 Q N 5.478 124.986 119.800 -0.486 0.000 2.347 112 Q HA 0.504 4.844 4.340 -0.000 0.000 0.265 112 Q C -2.556 173.355 176.000 -0.149 0.000 1.024 112 Q CA -1.715 53.918 55.803 -0.284 0.000 0.731 112 Q CB 2.002 30.664 28.738 -0.126 0.000 1.245 112 Q HN 0.300 nan 8.270 nan 0.000 0.472 113 P HA -0.078 nan 4.420 nan 0.000 0.263 113 P C -0.813 176.434 177.300 -0.087 0.000 1.175 113 P CA 0.976 64.007 63.100 -0.115 0.000 0.761 113 P CB 0.259 31.893 31.700 -0.110 0.000 0.794 114 N N -0.608 118.036 118.700 -0.093 0.000 2.741 114 N HA -0.258 4.482 4.740 -0.000 0.000 0.251 114 N C 0.564 176.058 175.510 -0.026 0.000 1.112 114 N CA 1.377 54.385 53.050 -0.069 0.000 0.750 114 N CB -0.746 37.700 38.487 -0.068 0.000 1.119 114 N HN 0.407 nan 8.380 nan 0.000 0.561 115 K N -1.743 118.646 120.400 -0.018 0.000 2.774 115 K HA 0.397 4.717 4.320 -0.000 0.000 0.242 115 K C -0.317 176.306 176.600 0.038 0.000 1.832 115 K CA 0.965 57.263 56.287 0.018 0.000 1.017 115 K CB 0.898 33.416 32.500 0.029 0.000 2.161 115 K HN 0.048 nan 8.250 nan 0.000 0.378 116 T N -0.205 114.379 114.554 0.050 0.000 2.853 116 T HA 0.618 4.968 4.350 -0.000 0.000 0.311 116 T C -1.815 172.929 174.700 0.075 0.000 1.307 116 T CA -0.603 61.551 62.100 0.090 0.000 1.019 116 T CB 0.831 69.790 68.868 0.151 0.000 1.264 116 T HN 0.246 nan 8.240 nan 0.000 0.497 117 I N 3.050 123.676 120.570 0.093 0.000 2.722 117 I HA 0.663 4.833 4.170 -0.000 0.000 0.295 117 I C -1.725 174.473 176.117 0.134 0.000 1.161 117 I CA -1.262 60.084 61.300 0.076 0.000 1.032 117 I CB 1.631 39.633 38.000 0.004 0.000 1.244 117 I HN 0.657 nan 8.210 nan 0.000 0.421 118 I N 6.494 127.166 120.570 0.169 0.000 2.466 118 I HA 0.707 4.877 4.170 -0.000 0.000 0.289 118 I C 0.140 176.318 176.117 0.101 0.000 1.026 118 I CA -0.260 61.126 61.300 0.144 0.000 1.078 118 I CB 1.813 39.908 38.000 0.158 0.000 1.249 118 I HN 0.679 nan 8.210 nan 0.000 0.429 119 G N 5.373 114.220 108.800 0.078 0.000 2.870 119 G HA2 0.861 4.821 3.960 -0.000 0.000 0.299 119 G HA3 0.861 4.821 3.960 -0.000 0.000 0.299 119 G C -1.626 173.310 174.900 0.060 0.000 1.324 119 G CA -0.629 44.506 45.100 0.058 0.000 0.808 119 G HN 0.563 nan 8.290 nan 0.000 0.535 120 L N -2.735 118.517 121.223 0.049 0.000 2.506 120 L HA 0.840 5.179 4.340 -0.000 0.000 0.257 120 L C -0.948 175.950 176.870 0.046 0.000 0.964 120 L CA -1.052 53.821 54.840 0.054 0.000 0.836 120 L CB 2.415 44.507 42.059 0.055 0.000 1.384 120 L HN 0.491 nan 8.230 nan 0.000 0.410 121 K N 2.169 122.601 120.400 0.053 0.000 2.323 121 K HA 0.440 4.760 4.320 -0.000 0.000 0.259 121 K C -1.254 175.390 176.600 0.073 0.000 0.947 121 K CA -0.426 55.893 56.287 0.053 0.000 0.819 121 K CB 1.668 34.192 32.500 0.040 0.000 1.109 121 K HN 0.806 nan 8.250 nan 0.000 0.429 122 Q N 2.514 122.359 119.800 0.075 0.000 2.267 122 Q HA 0.249 4.589 4.340 -0.000 0.000 0.255 122 Q C -0.451 175.621 176.000 0.119 0.000 0.923 122 Q CA -0.507 55.347 55.803 0.085 0.000 0.925 122 Q CB 1.712 30.491 28.738 0.068 0.000 1.195 122 Q HN 0.325 nan 8.270 nan 0.000 0.417 123 V N 2.014 122.013 119.914 0.143 0.000 2.350 123 V HA 0.372 4.492 4.120 -0.000 0.000 0.276 123 V C 0.197 176.407 176.094 0.194 0.000 1.028 123 V CA -0.384 62.052 62.300 0.228 0.000 0.860 123 V CB 1.362 33.348 31.823 0.271 0.000 0.990 123 V HN 0.676 nan 8.190 nan 0.000 0.453 124 S N 2.688 118.521 115.700 0.222 0.000 2.536 124 S HA 0.351 4.821 4.470 -0.000 0.000 0.298 124 S C 1.128 175.783 174.600 0.093 0.000 1.083 124 S CA 0.106 58.369 58.200 0.105 0.000 0.995 124 S CB 2.085 65.326 63.200 0.067 0.000 1.058 124 S HN 0.852 nan 8.310 nan 0.000 0.488 125 T N 2.387 116.873 114.554 -0.113 0.000 2.881 125 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 125 T C 1.090 175.781 174.700 -0.015 0.000 1.068 125 T CA 1.620 63.586 62.100 -0.222 0.000 1.131 125 T CB -0.602 68.128 68.868 -0.229 0.000 0.871 125 T HN 0.556 nan 8.240 nan 0.000 0.479 126 N N 1.791 120.494 118.700 0.004 0.000 2.509 126 N HA 0.076 4.816 4.740 -0.000 0.000 0.239 126 N C -0.650 174.865 175.510 0.008 0.000 1.215 126 N CA 0.051 53.106 53.050 0.010 0.000 0.882 126 N CB -0.013 38.478 38.487 0.007 0.000 1.189 126 N HN 0.556 nan 8.380 nan 0.000 0.490 127 E N -0.274 119.903 120.200 -0.039 0.000 2.195 127 E HA 0.204 4.554 4.350 -0.000 0.000 0.271 127 E C -1.613 174.781 176.600 -0.342 0.000 0.923 127 E CA -2.044 54.210 56.400 -0.244 0.000 0.790 127 E CB 1.615 30.948 29.700 -0.611 0.000 1.155 127 E HN 0.182 nan 8.360 nan 0.000 0.402 128 P HA -0.166 nan 4.420 nan 0.000 0.220 128 P C 1.117 178.340 177.300 -0.128 0.000 1.148 128 P CA 1.199 64.241 63.100 -0.097 0.000 0.803 128 P CB -0.041 31.655 31.700 -0.006 0.000 0.782 129 F N -2.636 117.244 119.950 -0.116 0.000 2.407 129 F HA 0.078 4.604 4.527 -0.000 0.000 0.299 129 F C 1.864 177.576 175.800 -0.146 0.000 1.097 129 F CA 0.188 58.077 58.000 -0.184 0.000 1.422 129 F CB -1.969 36.837 39.000 -0.324 0.000 1.067 129 F HN -0.303 nan 8.300 nan 0.000 0.539 130 F N 1.575 121.399 119.950 -0.211 0.000 2.216 130 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 130 F C 2.072 177.878 175.800 0.011 0.000 1.085 130 F CA 1.124 59.100 58.000 -0.039 0.000 1.326 130 F CB -1.133 37.767 39.000 -0.165 0.000 1.027 130 F HN 0.026 nan 8.300 nan 0.000 0.497 131 N N -0.160 118.638 118.700 0.162 0.000 2.364 131 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 131 N C 2.079 177.663 175.510 0.122 0.000 1.022 131 N CA 1.244 54.366 53.050 0.120 0.000 0.883 131 N CB -0.615 37.918 38.487 0.078 0.000 0.965 131 N HN 0.324 nan 8.380 nan 0.000 0.438 132 G N -2.622 106.251 108.800 0.122 0.000 2.921 132 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.213 132 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.213 132 G C 0.214 175.153 174.900 0.065 0.000 1.143 132 G CA 0.035 45.198 45.100 0.106 0.000 0.764 132 G HN 0.343 nan 8.290 nan 0.000 0.542 133 H N -0.723 118.257 119.070 -0.149 0.000 2.600 133 H HA 0.420 4.976 4.556 -0.000 0.000 0.224 133 H C -1.599 173.474 175.328 -0.426 0.000 1.413 133 H CA -0.436 55.177 56.048 -0.724 0.000 1.401 133 H CB -0.156 29.233 29.762 -0.621 0.000 1.772 133 H HN 0.038 nan 8.280 nan 0.000 0.528 134 F N 0.718 120.771 119.950 0.171 0.000 2.613 134 F HA 0.313 4.840 4.527 -0.000 0.000 0.310 134 F C -1.558 174.285 175.800 0.070 0.000 1.085 134 F CA -2.205 55.822 58.000 0.046 0.000 0.945 134 F CB 1.316 40.273 39.000 -0.071 0.000 1.298 134 F HN 0.078 nan 8.300 nan 0.000 0.455 135 P HA -0.211 nan 4.420 nan 0.000 0.217 135 P C 1.056 178.427 177.300 0.119 0.000 1.158 135 P CA 1.740 64.927 63.100 0.145 0.000 0.887 135 P CB 0.265 32.032 31.700 0.111 0.000 0.792 136 Q N -1.759 118.112 119.800 0.119 0.000 2.392 136 Q HA 0.144 4.484 4.340 -0.000 0.000 0.203 136 Q C 0.503 176.549 176.000 0.077 0.000 0.917 136 Q CA 0.498 56.342 55.803 0.068 0.000 0.939 136 Q CB 0.409 29.162 28.738 0.026 0.000 1.063 136 Q HN 0.271 nan 8.270 nan 0.000 0.516 137 K N 0.682 121.171 120.400 0.149 0.000 2.651 137 K HA 0.184 4.504 4.320 -0.000 0.000 0.259 137 K C -1.186 175.559 176.600 0.242 0.000 1.017 137 K CA -0.059 56.320 56.287 0.153 0.000 0.897 137 K CB 1.010 33.589 32.500 0.131 0.000 1.262 137 K HN -0.086 nan 8.250 nan 0.000 0.460 138 Q N 4.430 124.315 119.800 0.141 0.000 2.323 138 Q HA 0.325 4.665 4.340 -0.000 0.000 0.257 138 Q C -0.488 175.676 176.000 0.275 0.000 1.022 138 Q CA 0.089 55.997 55.803 0.176 0.000 0.919 138 Q CB 0.836 29.436 28.738 -0.229 0.000 1.220 138 Q HN 0.434 nan 8.270 nan 0.000 0.427 139 I N 2.494 123.368 120.570 0.506 0.000 2.534 139 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 139 I C -0.364 176.040 176.117 0.477 0.000 1.077 139 I CA -0.643 60.932 61.300 0.458 0.000 1.051 139 I CB 2.058 40.269 38.000 0.352 0.000 1.234 139 I HN 0.535 nan 8.210 nan 0.000 0.425 140 M N 8.212 128.028 119.600 0.359 0.000 2.268 140 M HA 0.301 4.781 4.480 -0.000 0.000 0.349 140 M C -2.310 173.765 176.300 -0.376 0.000 1.485 140 M CA -1.019 54.243 55.300 -0.065 0.000 1.094 140 M CB 0.619 33.233 32.600 0.024 0.000 1.843 140 M HN 0.153 nan 8.290 nan 0.000 0.460 141 P HA -0.010 nan 4.420 nan 0.000 0.261 141 P C 0.495 177.439 177.300 -0.593 0.000 1.173 141 P CA 0.359 62.869 63.100 -0.983 0.000 0.760 141 P CB 0.514 31.548 31.700 -1.110 0.000 0.783 142 G N 2.955 111.363 108.800 -0.653 0.000 2.469 142 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 142 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 142 G C 1.343 176.180 174.900 -0.104 0.000 1.150 142 G CA 1.187 45.781 45.100 -0.842 0.000 0.763 142 G HN 0.499 nan 8.290 nan 0.000 0.561 143 V N -0.978 118.821 119.914 -0.191 0.000 2.594 143 V HA 0.025 4.144 4.120 -0.000 0.000 0.253 143 V C 2.570 178.645 176.094 -0.032 0.000 1.069 143 V CA 1.434 63.750 62.300 0.027 0.000 1.082 143 V CB -0.465 31.333 31.823 -0.041 0.000 0.680 143 V HN 0.344 nan 8.190 nan 0.000 0.469 144 L N -0.556 120.530 121.223 -0.229 0.000 2.341 144 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 144 L C 2.823 179.578 176.870 -0.192 0.000 1.115 144 L CA 0.974 55.617 54.840 -0.329 0.000 0.820 144 L CB -0.495 41.171 42.059 -0.655 0.000 0.944 144 L HN 0.351 nan 8.230 nan 0.000 0.452 145 Q N 0.315 120.079 119.800 -0.061 0.000 2.079 145 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 145 Q C 2.310 178.380 176.000 0.116 0.000 0.974 145 Q CA 1.312 57.154 55.803 0.065 0.000 0.840 145 Q CB -0.017 28.842 28.738 0.202 0.000 0.898 145 Q HN 0.496 nan 8.270 nan 0.000 0.430 146 I N 0.762 121.451 120.570 0.197 0.000 2.118 146 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 146 I C 2.451 178.706 176.117 0.229 0.000 1.070 146 I CA 1.366 62.788 61.300 0.205 0.000 1.327 146 I CB -0.318 37.819 38.000 0.229 0.000 1.034 146 I HN 0.226 nan 8.210 nan 0.000 0.405 147 E N 1.424 121.723 120.200 0.165 0.000 2.058 147 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 147 E C 2.102 178.692 176.600 -0.017 0.000 0.997 147 E CA 1.931 58.395 56.400 0.107 0.000 0.801 147 E CB -0.278 29.378 29.700 -0.073 0.000 0.746 147 E HN 0.427 nan 8.360 nan 0.000 0.450 148 A N 0.333 123.111 122.820 -0.070 0.000 1.908 148 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 148 A C 2.398 179.972 177.584 -0.018 0.000 1.181 148 A CA 1.646 53.640 52.037 -0.072 0.000 0.627 148 A CB -0.824 18.140 19.000 -0.059 0.000 0.818 148 A HN 0.370 nan 8.150 nan 0.000 0.445 149 L N -1.106 120.139 121.223 0.037 0.000 2.093 149 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 149 L C 3.073 179.992 176.870 0.082 0.000 1.085 149 L CA 0.890 55.769 54.840 0.064 0.000 0.755 149 L CB -0.389 41.720 42.059 0.085 0.000 0.904 149 L HN 0.451 nan 8.230 nan 0.000 0.435 150 A N -0.651 122.238 122.820 0.115 0.000 1.902 150 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 150 A C 2.176 179.702 177.584 -0.097 0.000 1.181 150 A CA 1.474 53.554 52.037 0.073 0.000 0.623 150 A CB -0.409 18.588 19.000 -0.005 0.000 0.818 150 A HN 0.463 nan 8.150 nan 0.000 0.443 151 Q N -1.135 118.606 119.800 -0.098 0.000 2.050 151 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 151 Q C 2.111 178.057 176.000 -0.090 0.000 0.980 151 Q CA 1.472 57.192 55.803 -0.137 0.000 0.840 151 Q CB -0.353 28.206 28.738 -0.297 0.000 0.898 151 Q HN 0.561 nan 8.270 nan 0.000 0.424 152 L N 0.698 121.882 121.223 -0.066 0.000 2.043 152 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 152 L C 2.190 179.018 176.870 -0.069 0.000 1.075 152 L CA 2.050 56.862 54.840 -0.046 0.000 0.752 152 L CB -0.631 41.426 42.059 -0.003 0.000 0.891 152 L HN 0.164 nan 8.230 nan 0.000 0.432 153 A N -0.906 121.873 122.820 -0.068 0.000 1.930 153 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 153 A C 2.340 179.758 177.584 -0.277 0.000 1.175 153 A CA 1.423 53.414 52.037 -0.077 0.000 0.627 153 A CB -1.469 17.583 19.000 0.087 0.000 0.815 153 A HN 0.516 nan 8.150 nan 0.000 0.443 154 G N 0.188 108.690 108.800 -0.496 0.000 2.418 154 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 154 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 154 G C 1.515 176.107 174.900 -0.514 0.000 1.158 154 G CA 1.118 45.642 45.100 -0.959 0.000 0.771 154 G HN 0.481 nan 8.290 nan 0.000 0.545 155 I N 0.121 120.539 120.570 -0.254 0.000 2.163 155 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 155 I C 2.592 178.610 176.117 -0.166 0.000 1.085 155 I CA 0.760 61.965 61.300 -0.157 0.000 1.347 155 I CB -0.264 37.683 38.000 -0.089 0.000 1.044 155 I HN 0.181 nan 8.210 nan 0.000 0.408 156 L N 0.557 121.687 121.223 -0.155 0.000 2.042 156 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 156 L C 2.511 179.282 176.870 -0.166 0.000 1.076 156 L CA 1.886 56.647 54.840 -0.132 0.000 0.749 156 L CB -0.703 41.306 42.059 -0.083 0.000 0.893 156 L HN 0.306 nan 8.230 nan 0.000 0.432 157 C N -0.844 118.337 119.300 -0.199 0.000 2.429 157 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 157 C C 2.712 177.552 174.990 -0.251 0.000 1.262 157 C CA 0.827 59.718 59.018 -0.212 0.000 1.733 157 C CB -1.054 26.615 27.740 -0.119 0.000 2.010 157 C HN 0.576 nan 8.230 nan 0.000 0.483 158 L N 0.366 121.452 121.223 -0.228 0.000 2.131 158 L HA -0.056 4.283 4.340 -0.000 0.000 0.206 158 L C 2.468 179.253 176.870 -0.142 0.000 1.087 158 L CA 1.114 55.855 54.840 -0.166 0.000 0.767 158 L CB -0.569 41.408 42.059 -0.137 0.000 0.917 158 L HN 0.199 nan 8.230 nan 0.000 0.441 159 K N 0.097 120.412 120.400 -0.141 0.000 2.439 159 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 159 K C 0.963 177.477 176.600 -0.143 0.000 1.041 159 K CA 0.461 56.674 56.287 -0.123 0.000 0.970 159 K CB -0.046 32.387 32.500 -0.112 0.000 0.773 159 K HN 0.445 nan 8.250 nan 0.000 0.479 167 N N 2.254 121.005 118.700 0.086 0.000 2.461 167 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 167 N C -0.192 175.462 175.510 0.241 0.000 1.134 167 N CA 0.190 53.321 53.050 0.136 0.000 0.878 167 N CB 0.103 38.654 38.487 0.107 0.000 0.972 167 N HN 0.417 nan 8.380 nan 0.000 0.456 168 L N 1.833 123.147 121.223 0.151 0.000 2.315 168 L HA 0.302 4.642 4.340 -0.000 0.000 0.283 168 L C -0.673 176.316 176.870 0.198 0.000 1.089 168 L CA -0.331 54.567 54.840 0.096 0.000 0.833 168 L CB -0.103 41.959 42.059 0.005 0.000 1.170 168 L HN 0.168 nan 8.230 nan 0.000 0.442 169 F N 3.254 123.198 119.950 -0.010 0.000 2.565 169 F HA 0.818 5.345 4.527 -0.000 0.000 0.313 169 F C -1.276 174.546 175.800 0.036 0.000 1.091 169 F CA -1.421 56.584 58.000 0.008 0.000 0.915 169 F CB 0.838 39.817 39.000 -0.035 0.000 1.208 169 F HN 0.080 nan 8.300 nan 0.000 0.453 170 L N 2.559 123.820 121.223 0.063 0.000 2.319 170 L HA 0.492 4.832 4.340 -0.000 0.000 0.267 170 L C -0.892 176.149 176.870 0.285 0.000 1.011 170 L CA -1.065 53.804 54.840 0.047 0.000 0.818 170 L CB 1.866 43.962 42.059 0.063 0.000 1.316 170 L HN 0.577 nan 8.230 nan 0.000 0.432 171 F N 0.757 120.828 119.950 0.202 0.000 2.472 171 F HA 0.239 4.766 4.527 -0.000 0.000 0.364 171 F C 0.811 176.673 175.800 0.104 0.000 1.090 171 F CA -0.106 58.048 58.000 0.256 0.000 1.188 171 F CB 1.367 40.476 39.000 0.181 0.000 1.105 171 F HN 0.511 nan 8.300 nan 0.000 0.536 172 A N 3.304 126.329 122.820 0.342 0.000 2.035 172 A HA 0.597 4.916 4.320 -0.000 0.000 0.208 172 A C 0.890 178.521 177.584 0.079 0.000 1.206 172 A CA 0.799 52.927 52.037 0.151 0.000 0.773 172 A CB -0.359 18.692 19.000 0.085 0.000 0.878 172 A HN 0.858 nan 8.150 nan 0.000 0.469 173 G N -1.993 106.857 108.800 0.083 0.000 2.601 173 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 173 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 173 G C -1.927 172.937 174.900 -0.061 0.000 1.456 173 G CA 0.182 45.262 45.100 -0.034 0.000 0.804 173 G HN 0.892 nan 8.290 nan 0.000 0.499 174 V N 0.363 120.191 119.914 -0.143 0.000 2.777 174 V HA 0.702 4.822 4.120 -0.000 0.000 0.306 174 V C -1.824 174.204 176.094 -0.111 0.000 1.112 174 V CA -0.753 61.474 62.300 -0.120 0.000 0.917 174 V CB 2.254 33.947 31.823 -0.217 0.000 1.018 174 V HN 0.774 nan 8.190 nan 0.000 0.426 175 D N 3.384 123.731 120.400 -0.088 0.000 2.527 175 D HA 0.698 5.338 4.640 -0.000 0.000 0.233 175 D C 0.504 176.743 176.300 -0.101 0.000 1.063 175 D CA 0.910 54.859 54.000 -0.085 0.000 0.880 175 D CB 1.896 42.657 40.800 -0.064 0.000 1.457 175 D HN 1.247 nan 8.370 nan 0.000 0.475 176 G N 0.640 109.378 108.800 -0.104 0.000 2.372 176 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.297 176 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.297 176 G C -0.054 174.737 174.900 -0.180 0.000 1.005 176 G CA 0.065 45.095 45.100 -0.117 0.000 1.173 176 G HN 0.341 nan 8.290 nan 0.000 0.511 177 V N 1.763 121.522 119.914 -0.257 0.000 2.406 177 V HA 0.543 4.663 4.120 -0.000 0.000 0.272 177 V C 0.777 176.568 176.094 -0.505 0.000 1.043 177 V CA -0.324 61.695 62.300 -0.468 0.000 0.915 177 V CB 1.202 32.624 31.823 -0.668 0.000 0.988 177 V HN 0.513 nan 8.190 nan 0.000 0.466 178 R N 4.405 124.615 120.500 -0.484 0.000 2.476 178 R HA 0.369 4.709 4.340 -0.000 0.000 0.305 178 R C -1.450 174.660 176.300 -0.317 0.000 0.965 178 R CA -0.533 55.382 56.100 -0.308 0.000 0.867 178 R CB 2.122 32.338 30.300 -0.139 0.000 1.176 178 R HN 0.630 nan 8.270 nan 0.000 0.447 179 W N 4.126 125.418 121.300 -0.013 0.000 2.316 179 W HA 0.281 4.941 4.660 -0.000 0.000 0.308 179 W C 0.751 177.269 176.519 -0.003 0.000 1.106 179 W CA -0.588 56.752 57.345 -0.010 0.000 1.262 179 W CB 1.070 30.531 29.460 0.002 0.000 1.233 179 W HN 0.522 nan 8.180 nan 0.000 0.447 180 K N 1.831 122.333 120.400 0.170 0.000 2.284 180 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 180 K C 0.435 177.099 176.600 0.107 0.000 1.048 180 K CA 0.635 56.984 56.287 0.103 0.000 0.987 180 K CB 0.930 33.456 32.500 0.044 0.000 0.800 180 K HN 0.203 nan 8.250 nan 0.000 0.486 181 K N 1.121 121.597 120.400 0.126 0.000 2.557 181 K HA 0.242 4.562 4.320 -0.000 0.000 0.257 181 K C -3.025 173.643 176.600 0.113 0.000 0.933 181 K CA -1.650 54.698 56.287 0.102 0.000 0.820 181 K CB 2.018 34.568 32.500 0.083 0.000 1.330 181 K HN -0.291 nan 8.250 nan 0.000 0.432 182 P HA 0.080 nan 4.420 nan 0.000 0.271 182 P C -1.153 176.214 177.300 0.111 0.000 1.218 182 P CA -0.589 62.573 63.100 0.102 0.000 0.780 182 P CB 0.780 32.542 31.700 0.103 0.000 0.901 183 V N 4.266 124.254 119.914 0.124 0.000 2.370 183 V HA 0.363 4.482 4.120 -0.000 0.000 0.283 183 V C 0.271 176.484 176.094 0.198 0.000 1.023 183 V CA -0.331 62.054 62.300 0.142 0.000 0.857 183 V CB 0.770 32.671 31.823 0.131 0.000 0.985 183 V HN 0.362 nan 8.190 nan 0.000 0.443 184 L N 5.628 126.953 121.223 0.170 0.000 2.301 184 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 184 L C -2.575 174.351 176.870 0.094 0.000 1.016 184 L CA -2.395 52.528 54.840 0.139 0.000 0.821 184 L CB 2.340 44.438 42.059 0.065 0.000 1.346 184 L HN 0.351 nan 8.230 nan 0.000 0.429 185 P HA 0.057 nan 4.420 nan 0.000 0.264 185 P C 0.669 177.945 177.300 -0.040 0.000 1.183 185 P CA 0.982 63.995 63.100 -0.144 0.000 0.763 185 P CB 0.597 32.056 31.700 -0.402 0.000 0.807 186 G N 1.702 110.505 108.800 0.004 0.000 2.234 186 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.235 186 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.235 186 G C -0.010 174.916 174.900 0.043 0.000 0.997 186 G CA -0.277 44.832 45.100 0.016 0.000 0.623 186 G HN 0.505 nan 8.290 nan 0.000 0.514 187 D N 1.116 121.557 120.400 0.067 0.000 2.313 187 D HA 0.550 5.190 4.640 -0.000 0.000 0.247 187 D C 0.245 176.597 176.300 0.086 0.000 1.094 187 D CA 0.538 54.586 54.000 0.080 0.000 0.925 187 D CB 1.099 41.960 40.800 0.101 0.000 1.188 187 D HN 0.066 nan 8.370 nan 0.000 0.430 188 T N 1.641 116.242 114.554 0.079 0.000 2.756 188 T HA 0.291 4.641 4.350 -0.000 0.000 0.290 188 T C -0.099 174.657 174.700 0.093 0.000 0.985 188 T CA -0.595 61.553 62.100 0.079 0.000 0.955 188 T CB 0.625 69.531 68.868 0.063 0.000 0.930 188 T HN 0.068 nan 8.240 nan 0.000 0.451 189 L N 4.892 126.173 121.223 0.096 0.000 2.283 189 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 189 L C 0.137 177.072 176.870 0.107 0.000 1.073 189 L CA 0.281 55.183 54.840 0.104 0.000 0.822 189 L CB 0.242 42.356 42.059 0.091 0.000 1.186 189 L HN 0.557 nan 8.230 nan 0.000 0.436 190 T N 6.886 121.526 114.554 0.143 0.000 2.799 190 T HA 0.591 4.940 4.350 -0.000 0.000 0.286 190 T C -0.068 174.767 174.700 0.225 0.000 0.973 190 T CA -0.243 61.950 62.100 0.154 0.000 1.035 190 T CB 0.741 69.685 68.868 0.128 0.000 0.932 190 T HN 0.528 nan 8.240 nan 0.000 0.469 191 M N 2.869 122.572 119.600 0.171 0.000 2.393 191 M HA 0.434 4.914 4.480 -0.000 0.000 0.299 191 M C -0.593 175.803 176.300 0.160 0.000 1.103 191 M CA -0.743 54.652 55.300 0.159 0.000 0.910 191 M CB 2.739 35.394 32.600 0.091 0.000 1.659 191 M HN 0.494 nan 8.290 nan 0.000 0.445 192 Q N 1.705 121.613 119.800 0.179 0.000 2.356 192 Q HA 0.849 5.189 4.340 -0.000 0.000 0.270 192 Q C -1.906 174.161 176.000 0.112 0.000 1.058 192 Q CA -0.583 55.311 55.803 0.152 0.000 0.802 192 Q CB 2.558 31.410 28.738 0.190 0.000 1.303 192 Q HN 0.865 nan 8.270 nan 0.000 0.444 193 A N 3.852 126.730 122.820 0.095 0.000 2.386 193 A HA 0.697 5.017 4.320 -0.000 0.000 0.311 193 A C -1.346 176.286 177.584 0.079 0.000 1.068 193 A CA -0.781 51.306 52.037 0.083 0.000 0.743 193 A CB 1.262 20.307 19.000 0.075 0.000 1.258 193 A HN 0.833 nan 8.150 nan 0.000 0.429 194 N N 1.609 120.354 118.700 0.076 0.000 2.346 194 N HA 0.313 5.053 4.740 -0.000 0.000 0.289 194 N C -1.484 174.067 175.510 0.068 0.000 1.027 194 N CA -0.598 52.493 53.050 0.068 0.000 0.864 194 N CB 2.312 40.836 38.487 0.062 0.000 1.370 194 N HN 0.518 nan 8.380 nan 0.000 0.481 195 L N 3.002 124.262 121.223 0.063 0.000 2.418 195 L HA 0.251 4.591 4.340 -0.000 0.000 0.274 195 L C 0.942 177.852 176.870 0.067 0.000 1.135 195 L CA 0.421 55.306 54.840 0.075 0.000 0.870 195 L CB -0.001 42.094 42.059 0.060 0.000 1.154 195 L HN 0.597 nan 8.230 nan 0.000 0.462 196 I N 2.092 122.703 120.570 0.070 0.000 2.385 196 I HA 0.035 4.205 4.170 -0.000 0.000 0.244 196 I C 0.629 176.784 176.117 0.062 0.000 1.089 196 I CA 0.800 62.132 61.300 0.052 0.000 1.410 196 I CB -0.086 37.935 38.000 0.034 0.000 1.117 196 I HN 0.780 nan 8.210 nan 0.000 0.429 197 S N -1.080 114.670 115.700 0.085 0.000 2.588 197 S HA 0.615 5.085 4.470 -0.000 0.000 0.269 197 S C -1.132 173.575 174.600 0.179 0.000 1.157 197 S CA -0.745 57.518 58.200 0.105 0.000 0.824 197 S CB 2.567 65.802 63.200 0.057 0.000 1.126 197 S HN 0.052 nan 8.310 nan 0.000 0.464 198 F N 0.569 120.526 119.950 0.012 0.000 2.641 198 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 198 F C -0.769 175.038 175.800 0.011 0.000 1.105 198 F CA -0.246 57.762 58.000 0.014 0.000 0.964 198 F CB 1.934 40.937 39.000 0.004 0.000 1.294 198 F HN 1.133 nan 8.300 nan 0.000 0.442 204 I N 1.541 121.842 120.570 -0.448 0.000 2.439 204 I HA 0.650 4.820 4.170 -0.000 0.000 0.285 204 I C 0.110 175.928 176.117 -0.497 0.000 1.021 204 I CA -0.898 60.203 61.300 -0.333 0.000 1.091 204 I CB 2.083 39.976 38.000 -0.178 0.000 1.242 204 I HN 0.304 nan 8.210 nan 0.000 0.439 205 A N 6.630 129.277 122.820 -0.289 0.000 2.331 205 A HA 0.754 5.074 4.320 -0.000 0.000 0.320 205 A C -0.757 176.845 177.584 0.030 0.000 1.138 205 A CA -0.667 51.320 52.037 -0.084 0.000 0.790 205 A CB 1.049 20.158 19.000 0.181 0.000 1.206 205 A HN 0.672 nan 8.150 nan 0.000 0.470 206 K N 1.580 122.005 120.400 0.041 0.000 2.323 206 K HA 0.690 5.010 4.320 -0.000 0.000 0.259 206 K C -1.621 175.013 176.600 0.058 0.000 0.947 206 K CA -0.285 56.004 56.287 0.002 0.000 0.819 206 K CB 1.757 34.245 32.500 -0.020 0.000 1.109 206 K HN 0.560 nan 8.250 nan 0.000 0.429 207 L N 0.975 122.227 121.223 0.048 0.000 2.424 207 L HA 0.434 4.774 4.340 -0.000 0.000 0.258 207 L C -0.224 176.678 176.870 0.054 0.000 0.995 207 L CA -0.660 54.232 54.840 0.087 0.000 0.821 207 L CB 2.111 44.273 42.059 0.171 0.000 1.383 207 L HN 0.664 nan 8.230 nan 0.000 0.410 208 S N -0.330 115.400 115.700 0.051 0.000 2.690 208 S HA 0.974 5.444 4.470 -0.000 0.000 0.291 208 S C -0.225 174.403 174.600 0.046 0.000 1.138 208 S CA -0.194 58.025 58.200 0.032 0.000 1.013 208 S CB 1.848 65.059 63.200 0.018 0.000 1.053 208 S HN 0.931 nan 8.310 nan 0.000 0.539 209 G N -0.398 108.415 108.800 0.022 0.000 2.659 209 G HA2 0.634 4.593 3.960 -0.000 0.000 0.296 209 G HA3 0.634 4.593 3.960 -0.000 0.000 0.296 209 G C -1.740 173.141 174.900 -0.031 0.000 1.369 209 G CA -0.772 44.340 45.100 0.021 0.000 0.937 209 G HN 1.017 nan 8.290 nan 0.000 0.485 210 V N -0.241 119.652 119.914 -0.036 0.000 2.808 210 V HA 0.844 4.963 4.120 -0.000 0.000 0.308 210 V C 0.376 176.351 176.094 -0.197 0.000 1.099 210 V CA -0.438 61.760 62.300 -0.170 0.000 0.920 210 V CB 1.965 33.651 31.823 -0.229 0.000 1.014 210 V HN 1.196 nan 8.190 nan 0.000 0.425 211 G N 2.130 110.757 108.800 -0.289 0.000 2.452 211 G HA2 0.730 4.690 3.960 -0.000 0.000 0.324 211 G HA3 0.730 4.690 3.960 -0.000 0.000 0.324 211 G C -1.817 172.900 174.900 -0.305 0.000 1.214 211 G CA -0.401 44.605 45.100 -0.158 0.000 0.947 211 G HN 0.458 nan 8.290 nan 0.000 0.478 212 Y N 0.027 120.351 120.300 0.040 0.000 2.536 212 Y HA 0.631 5.181 4.550 0.000 0.000 0.347 212 Y C -0.109 175.818 175.900 0.045 0.000 1.000 212 Y CA -0.996 57.127 58.100 0.038 0.000 1.051 212 Y CB 2.921 41.397 38.460 0.027 0.000 1.259 212 Y HN 0.363 nan 8.280 nan 0.000 0.468 213 V N 2.580 122.620 119.914 0.210 0.000 2.569 213 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 213 V C -0.596 175.572 176.094 0.123 0.000 1.044 213 V CA -1.440 60.946 62.300 0.143 0.000 0.874 213 V CB 1.468 33.358 31.823 0.111 0.000 1.002 213 V HN 0.949 nan 8.190 nan 0.000 0.424 214 N N 3.880 122.636 118.700 0.093 0.000 2.735 214 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 214 N C 1.160 176.706 175.510 0.061 0.000 1.083 214 N CA 1.572 54.659 53.050 0.062 0.000 0.703 214 N CB -1.011 37.508 38.487 0.053 0.000 1.005 214 N HN 1.615 nan 8.380 nan 0.000 0.550 215 G N -1.533 107.308 108.800 0.068 0.000 2.199 215 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.254 215 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.254 215 G C 0.034 175.036 174.900 0.169 0.000 0.982 215 G CA 0.856 45.978 45.100 0.038 0.000 0.632 215 G HN 0.511 nan 8.290 nan 0.000 0.529 216 K N 0.265 120.796 120.400 0.218 0.000 2.164 216 K HA 0.633 4.953 4.320 -0.000 0.000 0.258 216 K C 0.364 177.089 176.600 0.210 0.000 0.951 216 K CA -0.852 55.558 56.287 0.206 0.000 0.844 216 K CB 2.685 35.253 32.500 0.114 0.000 1.099 216 K HN 0.036 nan 8.250 nan 0.000 0.435 217 V N 3.713 123.684 119.914 0.095 0.000 2.529 217 V HA -0.047 4.073 4.120 -0.000 0.000 0.292 217 V C 1.131 177.191 176.094 -0.058 0.000 1.028 217 V CA 0.200 62.414 62.300 -0.143 0.000 1.074 217 V CB 0.798 32.521 31.823 -0.167 0.000 0.958 217 V HN 0.782 nan 8.190 nan 0.000 0.481 218 V N 3.227 123.095 119.914 -0.076 0.000 3.455 218 V HA 0.517 4.637 4.120 -0.000 0.000 0.250 218 V C 0.476 176.590 176.094 0.033 0.000 1.230 218 V CA 0.469 62.781 62.300 0.020 0.000 1.105 218 V CB 0.415 32.280 31.823 0.070 0.000 0.850 218 V HN 0.619 nan 8.190 nan 0.000 0.461 219 I N 0.897 121.425 120.570 -0.070 0.000 2.692 219 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 219 I C -1.768 174.220 176.117 -0.215 0.000 1.200 219 I CA -0.592 60.626 61.300 -0.137 0.000 1.036 219 I CB 2.393 40.336 38.000 -0.095 0.000 1.258 219 I HN 0.231 nan 8.210 nan 0.000 0.421 220 N N 6.720 125.275 118.700 -0.242 0.000 2.321 220 N HA 0.647 5.387 4.740 -0.000 0.000 0.299 220 N C -1.444 173.927 175.510 -0.232 0.000 1.048 220 N CA -0.502 52.424 53.050 -0.206 0.000 0.836 220 N CB 2.235 40.626 38.487 -0.161 0.000 1.269 220 N HN 0.386 nan 8.380 nan 0.000 0.486 221 I N 1.935 122.409 120.570 -0.160 0.000 2.448 221 I HA 0.134 4.304 4.170 -0.000 0.000 0.281 221 I C 1.122 177.190 176.117 -0.082 0.000 1.027 221 I CA -0.314 60.904 61.300 -0.137 0.000 1.111 221 I CB 1.664 39.614 38.000 -0.084 0.000 1.236 221 I HN 0.653 nan 8.210 nan 0.000 0.452 222 S N 3.683 119.331 115.700 -0.087 0.000 2.368 222 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 222 S C 0.634 175.210 174.600 -0.039 0.000 1.030 222 S CA 0.862 59.028 58.200 -0.057 0.000 0.999 222 S CB 0.092 63.257 63.200 -0.058 0.000 0.844 222 S HN 0.761 nan 8.310 nan 0.000 0.459 223 E N -0.306 119.867 120.200 -0.045 0.000 2.347 223 E HA 0.420 4.770 4.350 -0.000 0.000 0.285 223 E C -1.772 174.802 176.600 -0.044 0.000 0.925 223 E CA -0.479 55.899 56.400 -0.037 0.000 0.779 223 E CB 1.354 31.029 29.700 -0.042 0.000 1.233 223 E HN 0.373 nan 8.360 nan 0.000 0.414 224 M N 2.457 122.020 119.600 -0.063 0.000 2.294 224 M HA 0.399 4.879 4.480 -0.000 0.000 0.335 224 M C -0.700 175.316 176.300 -0.474 0.000 1.079 224 M CA -0.605 54.598 55.300 -0.161 0.000 0.982 224 M CB 2.119 34.642 32.600 -0.128 0.000 1.651 224 M HN 0.312 nan 8.290 nan 0.000 0.437 225 T N 3.166 117.437 114.554 -0.471 0.000 2.779 225 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 225 T C -1.017 173.361 174.700 -0.538 0.000 0.987 225 T CA -0.379 61.469 62.100 -0.420 0.000 0.966 225 T CB 0.582 69.362 68.868 -0.147 0.000 0.933 225 T HN 0.270 nan 8.240 nan 0.000 0.442 226 F N 1.403 121.395 119.950 0.070 0.000 2.520 226 F HA 0.686 5.212 4.527 -0.000 0.000 0.322 226 F C 0.306 176.136 175.800 0.051 0.000 1.103 226 F CA -1.438 56.620 58.000 0.097 0.000 0.926 226 F CB 1.432 40.528 39.000 0.159 0.000 1.154 226 F HN 0.620 nan 8.300 nan 0.000 0.453 227 A N 4.555 127.533 122.820 0.265 0.000 2.260 227 A HA 0.812 5.132 4.320 -0.000 0.000 0.314 227 A C -0.774 176.927 177.584 0.196 0.000 1.257 227 A CA -0.351 51.776 52.037 0.150 0.000 0.871 227 A CB 0.223 19.284 19.000 0.102 0.000 1.166 227 A HN 0.785 nan 8.150 nan 0.000 0.522 228 L N 0.000 121.305 121.223 0.136 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 228 L CA 0.000 54.945 54.840 0.175 0.000 0.813 228 L CB 0.000 42.142 42.059 0.139 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502