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 1auv_1_B DATA FIRST_RESID 110 DATA SEQUENCE GAAARVLLVI DEPHTDWAKY FKGKKIHGEI DIKVEQAEFS DLNLVAHANG DATA SEQUENCE GFSVDXEVLR NGVKVVRSLK PDFVLIRQHA FSXARNGDYR SLVIGLQYAG DATA SEQUENCE IPSINSLHSV YNFCDKPWVF AQXVRLHKKL GTEEFPLINQ TFYPNHKEXL DATA SEQUENCE SSTTYPVVVK XGHAHSGXGK VKVDNQHDFQ DIASVVALTK TYATTEPFID DATA SEQUENCE AKYDVRIQKI GQNYKAYXRX XXXXXXXXXX XXXXLEQIAX SDRYKLWVDT DATA SEQUENCE CSEIFGGLDI CAVEALHGKD GRDHIIEVVG SSXPLIGDHQ DEDKQLIVEL DATA SEQUENCE VVNKXAQA 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 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 110 G C 0.000 174.906 174.900 0.010 0.000 0.946 110 G CA 0.000 45.105 45.100 0.008 0.000 0.502 111 A N 0.522 123.350 122.820 0.013 0.000 2.301 111 A HA 0.842 5.161 4.320 -0.001 0.000 0.298 111 A C 0.697 178.291 177.584 0.016 0.000 1.185 111 A CA 0.725 52.771 52.037 0.015 0.000 0.830 111 A CB 0.514 19.525 19.000 0.019 0.000 1.112 111 A HN 2.058 nan 8.150 nan 0.000 0.508 112 A N 1.697 124.526 122.820 0.016 0.000 2.507 112 A HA 0.509 4.828 4.320 -0.001 0.000 0.235 112 A C 0.805 178.401 177.584 0.020 0.000 1.070 112 A CA 0.510 52.556 52.037 0.015 0.000 0.768 112 A CB -0.115 18.893 19.000 0.014 0.000 1.011 112 A HN 2.121 nan 8.150 nan 0.000 0.502 113 A N 1.875 124.705 122.820 0.017 0.000 2.295 113 A HA 0.658 4.977 4.320 -0.001 0.000 0.318 113 A C 0.284 177.879 177.584 0.017 0.000 1.134 113 A CA -0.793 51.254 52.037 0.017 0.000 0.827 113 A CB 0.470 19.477 19.000 0.012 0.000 1.136 113 A HN 0.763 nan 8.150 nan 0.000 0.493 114 R N 0.928 121.438 120.500 0.016 0.000 2.340 114 R HA 0.337 4.676 4.340 -0.001 0.000 0.300 114 R C -0.793 175.508 176.300 0.001 0.000 1.069 114 R CA -0.331 55.781 56.100 0.020 0.000 0.984 114 R CB 0.860 31.170 30.300 0.017 0.000 1.003 114 R HN 0.427 nan 8.270 nan 0.000 0.459 115 V N 5.302 125.225 119.914 0.015 0.000 2.406 115 V HA 0.174 4.293 4.120 -0.001 0.000 0.272 115 V C 0.120 176.207 176.094 -0.012 0.000 1.043 115 V CA -0.666 61.632 62.300 -0.004 0.000 0.915 115 V CB 1.209 33.039 31.823 0.013 0.000 0.988 115 V HN 0.473 nan 8.190 nan 0.000 0.466 116 L N 6.767 127.940 121.223 -0.085 0.000 2.287 116 L HA 0.632 4.972 4.340 -0.001 0.000 0.287 116 L C -0.727 176.065 176.870 -0.129 0.000 1.022 116 L CA -0.285 54.482 54.840 -0.123 0.000 0.814 116 L CB 1.419 43.275 42.059 -0.339 0.000 1.217 116 L HN 0.613 nan 8.230 nan 0.000 0.420 117 L N 6.594 127.765 121.223 -0.087 0.000 2.275 117 L HA 0.603 4.942 4.340 -0.001 0.000 0.288 117 L C -1.040 175.731 176.870 -0.166 0.000 1.046 117 L CA -0.069 54.705 54.840 -0.110 0.000 0.805 117 L CB 1.516 43.523 42.059 -0.087 0.000 1.193 117 L HN 0.426 nan 8.230 nan 0.000 0.426 118 V N 7.101 126.902 119.914 -0.188 0.000 2.357 118 V HA 0.388 4.508 4.120 -0.001 0.000 0.284 118 V C 0.222 176.184 176.094 -0.221 0.000 1.018 118 V CA -0.459 61.692 62.300 -0.249 0.000 0.841 118 V CB 1.284 32.922 31.823 -0.309 0.000 0.991 118 V HN 0.599 nan 8.190 nan 0.000 0.437 119 I N 4.898 125.293 120.570 -0.293 0.000 2.281 119 I HA 0.486 4.656 4.170 -0.001 0.000 0.293 119 I C -0.289 175.682 176.117 -0.243 0.000 1.085 119 I CA 0.457 61.527 61.300 -0.384 0.000 1.257 119 I CB 0.492 38.037 38.000 -0.759 0.000 1.430 119 I HN 0.583 nan 8.210 nan 0.000 0.489 120 D N 4.799 125.124 120.400 -0.125 0.000 2.653 120 D HA 0.230 4.870 4.640 -0.001 0.000 0.258 120 D C -0.757 175.523 176.300 -0.035 0.000 1.252 120 D CA -0.523 53.470 54.000 -0.011 0.000 0.777 120 D CB 1.933 42.807 40.800 0.124 0.000 1.339 120 D HN 0.337 nan 8.370 nan 0.000 0.422 121 E N 0.698 120.858 120.200 -0.067 0.000 2.392 121 E HA 0.159 4.509 4.350 -0.001 0.000 0.259 121 E C -1.366 175.087 176.600 -0.246 0.000 1.108 121 E CA -1.343 54.994 56.400 -0.105 0.000 0.916 121 E CB 0.896 30.600 29.700 0.007 0.000 0.989 121 E HN 0.253 nan 8.360 nan 0.000 0.432 122 P HA -0.191 nan 4.420 nan 0.000 0.225 122 P C 0.742 177.991 177.300 -0.085 0.000 1.148 122 P CA 1.384 64.444 63.100 -0.066 0.000 0.779 122 P CB -0.158 31.545 31.700 0.005 0.000 0.780 123 H N -0.876 118.225 119.070 0.051 0.000 2.466 123 H HA -0.039 4.517 4.556 -0.001 0.000 0.297 123 H C 0.011 175.339 175.328 -0.000 0.000 1.113 123 H CA 0.912 56.976 56.048 0.028 0.000 1.273 123 H CB -1.913 27.866 29.762 0.028 0.000 1.371 123 H HN -0.021 nan 8.280 nan 0.000 0.528 124 T N 0.981 115.450 114.554 -0.141 0.000 2.770 124 T HA 0.109 4.459 4.350 -0.001 0.000 0.283 124 T C -0.691 173.919 174.700 -0.150 0.000 0.988 124 T CA -0.733 61.268 62.100 -0.165 0.000 0.957 124 T CB 1.540 70.170 68.868 -0.397 0.000 0.930 124 T HN 0.276 nan 8.240 nan 0.000 0.443 125 D N 1.967 122.341 120.400 -0.043 0.000 2.470 125 D HA 0.149 4.789 4.640 -0.001 0.000 0.226 125 D C 0.221 176.601 176.300 0.133 0.000 1.196 125 D CA -0.655 53.358 54.000 0.023 0.000 0.979 125 D CB 0.076 40.856 40.800 -0.033 0.000 1.059 125 D HN 0.606 nan 8.370 nan 0.000 0.515 126 W N 2.772 124.226 121.300 0.257 0.000 2.402 126 W HA -0.069 4.591 4.660 -0.001 0.000 0.286 126 W C 2.356 179.103 176.519 0.380 0.000 1.221 126 W CA 0.634 58.210 57.345 0.386 0.000 1.257 126 W CB -0.014 29.607 29.460 0.270 0.000 1.120 126 W HN 0.523 nan 8.180 nan 0.000 0.551 127 A N 0.358 123.411 122.820 0.389 0.000 1.978 127 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 127 A C 1.962 179.662 177.584 0.193 0.000 1.170 127 A CA 1.898 54.087 52.037 0.254 0.000 0.636 127 A CB -0.690 18.387 19.000 0.129 0.000 0.810 127 A HN 0.322 nan 8.150 nan 0.000 0.448 128 K N -1.494 118.943 120.400 0.062 0.000 2.057 128 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 128 K C 1.576 178.070 176.600 -0.177 0.000 1.050 128 K CA 1.545 57.745 56.287 -0.144 0.000 0.935 128 K CB -0.249 32.021 32.500 -0.384 0.000 0.715 128 K HN 0.592 nan 8.250 nan 0.000 0.439 129 Y N -1.156 119.202 120.300 0.096 0.000 2.516 129 Y HA -0.026 4.524 4.550 -0.001 0.000 0.291 129 Y C 1.516 177.394 175.900 -0.036 0.000 1.131 129 Y CA 0.487 58.597 58.100 0.017 0.000 1.281 129 Y CB 0.045 38.497 38.460 -0.014 0.000 1.013 129 Y HN 0.004 nan 8.280 nan 0.000 0.554 130 F N 0.301 120.392 119.950 0.235 0.000 2.754 130 F HA 0.127 4.654 4.527 -0.001 0.000 0.297 130 F C 1.283 177.128 175.800 0.075 0.000 1.122 130 F CA -0.169 57.921 58.000 0.151 0.000 1.400 130 F CB 0.104 39.190 39.000 0.144 0.000 1.117 130 F HN -0.288 nan 8.300 nan 0.000 0.587 131 K N 0.446 120.964 120.400 0.197 0.000 2.491 131 K HA 0.177 4.497 4.320 -0.001 0.000 0.279 131 K C 1.270 177.913 176.600 0.072 0.000 1.026 131 K CA 1.086 57.438 56.287 0.108 0.000 1.070 131 K CB 0.016 32.545 32.500 0.048 0.000 0.887 131 K HN 0.417 nan 8.250 nan 0.000 0.481 132 G N 3.228 112.068 108.800 0.067 0.000 2.234 132 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.260 132 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.260 132 G C -0.271 174.659 174.900 0.050 0.000 0.987 132 G CA 0.050 45.178 45.100 0.046 0.000 0.625 132 G HN 0.568 nan 8.290 nan 0.000 0.532 133 K N 1.311 121.755 120.400 0.075 0.000 2.379 133 K HA 0.450 4.770 4.320 -0.001 0.000 0.284 133 K C 0.340 176.983 176.600 0.072 0.000 1.044 133 K CA 0.368 56.696 56.287 0.069 0.000 0.974 133 K CB 1.058 33.611 32.500 0.088 0.000 0.962 133 K HN 0.456 nan 8.250 nan 0.000 0.474 134 K N 2.451 122.874 120.400 0.038 0.000 2.371 134 K HA 0.450 4.769 4.320 -0.001 0.000 0.251 134 K C -0.134 176.461 176.600 -0.008 0.000 0.934 134 K CA -0.724 55.579 56.287 0.026 0.000 0.798 134 K CB 1.836 34.355 32.500 0.031 0.000 1.204 134 K HN 0.378 nan 8.250 nan 0.000 0.427 135 I N 4.330 124.881 120.570 -0.031 0.000 2.396 135 I HA 0.012 4.182 4.170 -0.001 0.000 0.289 135 I C 0.321 176.389 176.117 -0.081 0.000 1.056 135 I CA 0.164 61.378 61.300 -0.143 0.000 1.365 135 I CB 0.088 37.996 38.000 -0.154 0.000 1.407 135 I HN 0.746 nan 8.210 nan 0.000 0.509 136 H N 4.129 123.205 119.070 0.009 0.000 3.080 136 H HA -0.182 4.373 4.556 -0.001 0.000 0.254 136 H C 1.407 176.741 175.328 0.010 0.000 1.179 136 H CA 0.829 56.883 56.048 0.009 0.000 1.144 136 H CB -1.623 28.145 29.762 0.009 0.000 1.261 136 H HN 1.090 nan 8.280 nan 0.000 0.333 137 G N -0.333 108.514 108.800 0.079 0.000 2.168 137 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.263 137 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.263 137 G C 0.870 175.806 174.900 0.059 0.000 0.977 137 G CA 1.295 46.429 45.100 0.057 0.000 0.659 137 G HN 0.621 nan 8.290 nan 0.000 0.533 138 E N -0.777 119.470 120.200 0.079 0.000 2.476 138 E HA 0.309 4.659 4.350 -0.001 0.000 0.193 138 E C 0.975 177.610 176.600 0.057 0.000 0.966 138 E CA -0.339 56.100 56.400 0.067 0.000 1.114 138 E CB 0.356 30.103 29.700 0.078 0.000 1.151 138 E HN 0.474 nan 8.360 nan 0.000 0.487 139 I N 3.331 123.943 120.570 0.069 0.000 2.618 139 I HA 0.010 4.180 4.170 -0.001 0.000 0.284 139 I C 0.247 176.386 176.117 0.036 0.000 1.146 139 I CA 0.008 61.340 61.300 0.053 0.000 1.425 139 I CB 0.271 38.310 38.000 0.066 0.000 1.383 139 I HN 0.062 nan 8.210 nan 0.000 0.562 140 D N 6.599 127.019 120.400 0.033 0.000 2.313 140 D HA 0.445 5.085 4.640 -0.001 0.000 0.247 140 D C -0.185 176.130 176.300 0.025 0.000 1.094 140 D CA -0.013 54.006 54.000 0.032 0.000 0.925 140 D CB 1.889 42.706 40.800 0.029 0.000 1.188 140 D HN 0.295 nan 8.370 nan 0.000 0.430 141 I N 1.732 122.320 120.570 0.030 0.000 2.406 141 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 141 I C 0.251 176.367 176.117 -0.003 0.000 0.999 141 I CA -0.648 60.654 61.300 0.005 0.000 1.124 141 I CB 1.774 39.783 38.000 0.014 0.000 1.289 141 I HN -0.028 nan 8.210 nan 0.000 0.441 142 K N 6.237 126.621 120.400 -0.026 0.000 2.240 142 K HA 0.510 4.830 4.320 -0.001 0.000 0.271 142 K C -1.259 175.301 176.600 -0.066 0.000 1.018 142 K CA -0.501 55.772 56.287 -0.024 0.000 0.874 142 K CB 1.604 34.097 32.500 -0.012 0.000 1.098 142 K HN 0.362 nan 8.250 nan 0.000 0.458 143 V N 5.059 124.936 119.914 -0.062 0.000 2.364 143 V HA 0.196 4.315 4.120 -0.001 0.000 0.272 143 V C -0.272 175.795 176.094 -0.045 0.000 1.036 143 V CA -0.586 61.653 62.300 -0.102 0.000 0.880 143 V CB 1.195 32.974 31.823 -0.074 0.000 0.991 143 V HN 0.732 nan 8.190 nan 0.000 0.460 144 E N 4.228 124.391 120.200 -0.061 0.000 2.179 144 E HA 0.487 4.837 4.350 -0.001 0.000 0.275 144 E C -0.669 175.905 176.600 -0.043 0.000 0.945 144 E CA -0.426 55.952 56.400 -0.037 0.000 0.792 144 E CB 2.439 32.115 29.700 -0.039 0.000 1.125 144 E HN 0.682 nan 8.360 nan 0.000 0.397 145 Q N 1.039 120.828 119.800 -0.017 0.000 2.304 145 Q HA 0.678 5.018 4.340 -0.001 0.000 0.270 145 Q C -1.701 174.282 176.000 -0.029 0.000 1.035 145 Q CA -0.558 55.237 55.803 -0.013 0.000 0.781 145 Q CB 1.808 30.583 28.738 0.062 0.000 1.261 145 Q HN 0.641 nan 8.270 nan 0.000 0.444 146 A N 3.313 126.091 122.820 -0.069 0.000 2.568 146 A HA 0.662 4.982 4.320 -0.001 0.000 0.291 146 A C -1.501 176.008 177.584 -0.125 0.000 1.159 146 A CA -0.755 51.236 52.037 -0.078 0.000 0.679 146 A CB 1.581 20.533 19.000 -0.081 0.000 1.285 146 A HN 0.728 nan 8.150 nan 0.000 0.428 147 E N -0.619 119.513 120.200 -0.113 0.000 2.222 147 E HA 0.465 4.815 4.350 -0.001 0.000 0.267 147 E C -0.232 176.246 176.600 -0.204 0.000 0.963 147 E CA -0.731 55.590 56.400 -0.133 0.000 0.837 147 E CB 1.046 30.728 29.700 -0.030 0.000 1.183 147 E HN 0.474 nan 8.360 nan 0.000 0.403 148 F N 1.234 120.986 119.950 -0.331 0.000 2.091 148 F HA -0.297 4.230 4.527 -0.001 0.000 0.299 148 F C 2.721 178.089 175.800 -0.720 0.000 1.103 148 F CA 2.009 59.621 58.000 -0.647 0.000 1.228 148 F CB -0.581 37.630 39.000 -1.314 0.000 0.984 148 F HN 0.474 nan 8.300 nan 0.000 0.477 149 S N -0.560 114.894 115.700 -0.411 0.000 2.365 149 S HA -0.229 4.241 4.470 -0.001 0.000 0.225 149 S C 1.280 175.867 174.600 -0.022 0.000 1.039 149 S CA 1.680 59.825 58.200 -0.092 0.000 1.033 149 S CB -0.756 62.510 63.200 0.110 0.000 0.887 149 S HN 0.347 nan 8.310 nan 0.000 0.447 150 D N 1.892 122.268 120.400 -0.040 0.000 2.395 150 D HA 0.359 4.998 4.640 -0.001 0.000 0.250 150 D C -0.226 176.056 176.300 -0.030 0.000 1.203 150 D CA 0.273 54.261 54.000 -0.020 0.000 0.872 150 D CB -0.266 40.521 40.800 -0.021 0.000 0.941 150 D HN 0.442 nan 8.370 nan 0.000 0.504 151 L N -0.193 121.012 121.223 -0.031 0.000 2.409 151 L HA 0.423 4.763 4.340 -0.001 0.000 0.262 151 L C -0.291 176.588 176.870 0.015 0.000 0.992 151 L CA -0.811 54.017 54.840 -0.019 0.000 0.817 151 L CB 2.366 44.397 42.059 -0.047 0.000 1.350 151 L HN -0.274 nan 8.230 nan 0.000 0.411 152 N N 0.960 119.670 118.700 0.017 0.000 2.525 152 N HA 0.877 5.616 4.740 -0.001 0.000 0.270 152 N C -1.867 173.656 175.510 0.021 0.000 1.321 152 N CA -0.490 52.575 53.050 0.024 0.000 0.797 152 N CB 2.646 41.144 38.487 0.019 0.000 1.529 152 N HN 0.471 nan 8.380 nan 0.000 0.491 153 L N -2.000 119.231 121.223 0.012 0.000 2.838 153 L HA 0.854 5.194 4.340 -0.001 0.000 0.266 153 L C -1.823 175.030 176.870 -0.027 0.000 1.040 153 L CA -0.848 54.002 54.840 0.017 0.000 0.906 153 L CB 1.317 43.400 42.059 0.039 0.000 1.501 153 L HN 0.214 nan 8.230 nan 0.000 0.407 154 V N 0.108 119.999 119.914 -0.037 0.000 2.686 154 V HA 0.976 5.096 4.120 -0.001 0.000 0.306 154 V C -0.309 175.672 176.094 -0.189 0.000 1.065 154 V CA 0.016 62.227 62.300 -0.148 0.000 0.894 154 V CB 1.418 33.158 31.823 -0.138 0.000 1.004 154 V HN 1.252 nan 8.190 nan 0.000 0.424 155 A N 3.332 125.954 122.820 -0.330 0.000 2.393 155 A HA 0.888 5.208 4.320 -0.001 0.000 0.306 155 A C -1.022 176.396 177.584 -0.277 0.000 1.050 155 A CA -0.582 51.341 52.037 -0.190 0.000 0.724 155 A CB 1.289 20.279 19.000 -0.016 0.000 1.248 155 A HN 0.895 nan 8.150 nan 0.000 0.424 156 H N 1.413 120.622 119.070 0.232 0.000 2.569 156 H HA 0.531 5.087 4.556 -0.001 0.000 0.357 156 H C 1.019 176.505 175.328 0.263 0.000 1.153 156 H CA -0.008 56.179 56.048 0.232 0.000 1.193 156 H CB 2.166 32.011 29.762 0.138 0.000 1.602 156 H HN 0.766 nan 8.280 nan 0.000 0.523 157 A N 2.525 125.551 122.820 0.345 0.000 2.125 157 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 157 A C 1.627 179.266 177.584 0.091 0.000 1.156 157 A CA 1.484 53.593 52.037 0.120 0.000 0.671 157 A CB -0.672 18.357 19.000 0.049 0.000 0.794 157 A HN 0.791 nan 8.150 nan 0.000 0.459 158 N N -1.674 117.110 118.700 0.140 0.000 2.461 158 N HA 0.279 5.019 4.740 -0.001 0.000 0.188 158 N C 1.017 176.593 175.510 0.109 0.000 1.134 158 N CA 1.284 54.389 53.050 0.092 0.000 0.878 158 N CB -0.040 38.485 38.487 0.063 0.000 0.972 158 N HN 0.606 nan 8.380 nan 0.000 0.456 159 G N -1.927 106.970 108.800 0.162 0.000 2.238 159 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 159 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 159 G C 0.383 175.464 174.900 0.302 0.000 0.996 159 G CA -0.227 44.984 45.100 0.185 0.000 0.632 159 G HN 0.742 nan 8.290 nan 0.000 0.503 160 G N 0.430 109.407 108.800 0.295 0.000 2.491 160 G HA2 0.712 4.671 3.960 -0.001 0.000 0.242 160 G HA3 0.712 4.671 3.960 -0.001 0.000 0.242 160 G C -0.241 174.969 174.900 0.518 0.000 1.266 160 G CA 0.553 45.850 45.100 0.329 0.000 0.844 160 G HN 1.672 nan 8.290 nan 0.000 0.571 161 F N -0.791 119.264 119.950 0.174 0.000 2.858 161 F HA 0.748 5.275 4.527 -0.001 0.000 0.319 161 F C -0.697 175.131 175.800 0.047 0.000 1.166 161 F CA -1.013 57.031 58.000 0.074 0.000 0.899 161 F CB 1.392 40.411 39.000 0.032 0.000 1.332 161 F HN 0.901 nan 8.300 nan 0.000 0.461 162 S N 0.596 116.355 115.700 0.100 0.000 2.584 162 S HA 0.653 5.123 4.470 -0.001 0.000 0.280 162 S C -2.101 172.575 174.600 0.126 0.000 1.162 162 S CA -0.667 57.515 58.200 -0.031 0.000 0.951 162 S CB 0.977 64.150 63.200 -0.046 0.000 1.108 162 S HN 1.050 nan 8.310 nan 0.000 0.464 163 V N 4.149 124.142 119.914 0.132 0.000 2.293 163 V HA 0.424 4.544 4.120 -0.001 0.000 0.275 163 V C -0.159 175.958 176.094 0.038 0.000 1.021 163 V CA -0.446 61.918 62.300 0.107 0.000 0.815 163 V CB 0.739 32.640 31.823 0.131 0.000 1.025 163 V HN 0.935 nan 8.190 nan 0.000 0.448 167 V N 3.199 123.113 119.914 -0.001 0.000 2.442 167 V HA -0.060 4.060 4.120 -0.001 0.000 0.272 167 V C 1.116 177.215 176.094 0.008 0.000 0.989 167 V CA 0.857 63.158 62.300 0.003 0.000 1.123 167 V CB -0.017 31.805 31.823 -0.001 0.000 1.008 167 V HN 0.403 nan 8.190 nan 0.000 0.469 168 L N 5.904 127.135 121.223 0.013 0.000 2.858 168 L HA 0.160 4.500 4.340 -0.001 0.000 0.243 168 L C 1.064 177.943 176.870 0.016 0.000 1.416 168 L CA 0.035 54.884 54.840 0.015 0.000 1.182 168 L CB -0.580 41.490 42.059 0.018 0.000 1.564 168 L HN 0.471 nan 8.230 nan 0.000 0.436 169 R N 2.145 122.653 120.500 0.013 0.000 2.248 169 R HA 0.116 4.455 4.340 -0.001 0.000 0.337 169 R C 0.410 176.718 176.300 0.012 0.000 1.106 169 R CA 0.101 56.210 56.100 0.014 0.000 0.959 169 R CB 0.394 30.703 30.300 0.014 0.000 1.075 169 R HN 0.509 nan 8.270 nan 0.000 0.480 170 N N 0.603 119.311 118.700 0.013 0.000 1.823 170 N HA -0.198 4.542 4.740 -0.001 0.000 0.214 170 N C 0.562 176.078 175.510 0.010 0.000 0.706 170 N CA 2.216 55.272 53.050 0.011 0.000 4.239 170 N CB -1.242 37.251 38.487 0.010 0.000 0.705 170 N HN 0.615 nan 8.380 nan 0.000 0.239 171 G N 2.096 110.902 108.800 0.009 0.000 2.370 171 G HA2 0.506 4.466 3.960 -0.001 0.000 0.272 171 G HA3 0.506 4.466 3.960 -0.001 0.000 0.272 171 G C 0.489 175.395 174.900 0.009 0.000 1.208 171 G CA 0.160 45.265 45.100 0.008 0.000 0.856 171 G HN 0.465 nan 8.290 nan 0.000 0.500 172 V N 0.893 120.812 119.914 0.009 0.000 2.583 172 V HA 0.471 4.590 4.120 -0.001 0.000 0.287 172 V C 0.528 176.628 176.094 0.009 0.000 1.051 172 V CA -1.245 61.061 62.300 0.010 0.000 1.010 172 V CB 1.305 33.134 31.823 0.009 0.000 0.988 172 V HN 0.751 nan 8.190 nan 0.000 0.478 173 K N 1.437 121.843 120.400 0.010 0.000 3.077 173 K HA -0.134 4.186 4.320 -0.001 0.000 0.264 173 K C -0.266 176.338 176.600 0.007 0.000 1.008 173 K CA 0.807 57.100 56.287 0.009 0.000 0.740 173 K CB -1.971 30.535 32.500 0.009 0.000 1.273 173 K HN 0.778 nan 8.250 nan 0.000 0.477 174 V N 1.473 121.392 119.914 0.007 0.000 2.389 174 V HA 0.166 4.286 4.120 -0.001 0.000 0.264 174 V C 0.636 176.732 176.094 0.003 0.000 1.049 174 V CA -0.625 61.678 62.300 0.005 0.000 0.932 174 V CB 1.628 33.454 31.823 0.004 0.000 1.011 174 V HN 0.061 nan 8.190 nan 0.000 0.475 175 V N 6.665 126.580 119.914 0.002 0.000 2.384 175 V HA 0.497 4.616 4.120 -0.001 0.000 0.287 175 V C 0.178 176.271 176.094 -0.003 0.000 1.020 175 V CA -0.668 61.632 62.300 -0.000 0.000 0.850 175 V CB 1.576 33.400 31.823 0.001 0.000 0.987 175 V HN 0.837 nan 8.190 nan 0.000 0.436 176 R N 3.265 123.762 120.500 -0.005 0.000 2.337 176 R HA 0.503 4.842 4.340 -0.001 0.000 0.319 176 R C -0.206 176.088 176.300 -0.010 0.000 0.954 176 R CA -0.091 56.005 56.100 -0.007 0.000 0.840 176 R CB 1.455 31.751 30.300 -0.007 0.000 1.164 176 R HN 0.722 nan 8.270 nan 0.000 0.472 177 S N 4.352 120.044 115.700 -0.013 0.000 2.584 177 S HA 0.538 5.008 4.470 -0.001 0.000 0.273 177 S C -0.389 174.197 174.600 -0.023 0.000 1.311 177 S CA -0.534 57.655 58.200 -0.018 0.000 1.034 177 S CB 0.370 63.555 63.200 -0.025 0.000 0.939 177 S HN 0.469 nan 8.310 nan 0.000 0.513 178 L N 1.739 122.949 121.223 -0.022 0.000 2.397 178 L HA 0.783 5.123 4.340 -0.001 0.000 0.251 178 L C -1.004 175.848 176.870 -0.030 0.000 1.064 178 L CA -1.135 53.693 54.840 -0.020 0.000 0.859 178 L CB 1.595 43.651 42.059 -0.004 0.000 1.468 178 L HN 0.488 nan 8.230 nan 0.000 0.411 179 K N 0.637 121.025 120.400 -0.019 0.000 2.664 179 K HA 0.554 4.874 4.320 -0.001 0.000 0.234 179 K C -2.767 173.913 176.600 0.133 0.000 0.980 179 K CA -1.319 54.952 56.287 -0.028 0.000 0.996 179 K CB 1.559 33.933 32.500 -0.209 0.000 1.190 179 K HN 0.348 nan 8.250 nan 0.000 0.479 180 P HA 0.173 nan 4.420 nan 0.000 0.280 180 P C -0.490 176.932 177.300 0.203 0.000 1.244 180 P CA -0.310 62.890 63.100 0.166 0.000 0.784 180 P CB 1.058 32.818 31.700 0.099 0.000 0.913 181 D N 1.137 121.622 120.400 0.141 0.000 2.346 181 D HA 0.124 4.764 4.640 -0.001 0.000 0.206 181 D C -0.022 176.379 176.300 0.167 0.000 1.001 181 D CA 0.991 55.080 54.000 0.148 0.000 0.871 181 D CB 0.324 41.203 40.800 0.132 0.000 0.943 181 D HN 0.272 nan 8.370 nan 0.000 0.518 182 F N 0.131 120.053 119.950 -0.047 0.000 2.693 182 F HA 0.312 4.839 4.527 -0.001 0.000 0.309 182 F C -1.627 174.106 175.800 -0.111 0.000 1.129 182 F CA -0.875 57.078 58.000 -0.079 0.000 0.948 182 F CB 1.606 40.556 39.000 -0.083 0.000 1.315 182 F HN -0.423 nan 8.300 nan 0.000 0.447 183 V N 3.948 123.707 119.914 -0.259 0.000 2.789 183 V HA 0.598 4.718 4.120 -0.001 0.000 0.311 183 V C -1.561 174.497 176.094 -0.060 0.000 1.073 183 V CA -0.813 61.395 62.300 -0.153 0.000 0.921 183 V CB 1.862 33.543 31.823 -0.236 0.000 1.009 183 V HN 0.620 nan 8.190 nan 0.000 0.426 184 L N 5.555 126.727 121.223 -0.085 0.000 2.342 184 L HA 0.639 4.979 4.340 -0.001 0.000 0.276 184 L C -0.712 176.041 176.870 -0.195 0.000 0.997 184 L CA -0.003 54.766 54.840 -0.118 0.000 0.838 184 L CB 1.043 42.947 42.059 -0.258 0.000 1.224 184 L HN 0.580 nan 8.230 nan 0.000 0.416 185 I N 5.922 126.409 120.570 -0.139 0.000 2.291 185 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 185 I C 0.640 176.709 176.117 -0.080 0.000 1.050 185 I CA -0.378 60.848 61.300 -0.124 0.000 1.245 185 I CB 0.582 38.562 38.000 -0.034 0.000 1.405 185 I HN 0.551 nan 8.210 nan 0.000 0.478 186 R N 4.413 124.869 120.500 -0.074 0.000 2.509 186 R HA 0.241 4.581 4.340 -0.001 0.000 0.300 186 R C -0.047 176.311 176.300 0.098 0.000 0.985 186 R CA -0.024 56.087 56.100 0.019 0.000 1.092 186 R CB 0.586 30.932 30.300 0.078 0.000 1.237 186 R HN 0.625 nan 8.270 nan 0.000 0.546 187 Q N 0.136 120.011 119.800 0.125 0.000 2.394 187 Q HA 0.224 4.563 4.340 -0.001 0.000 0.273 187 Q C -0.933 175.298 176.000 0.385 0.000 1.089 187 Q CA -0.633 55.345 55.803 0.292 0.000 0.812 187 Q CB 1.697 30.613 28.738 0.296 0.000 1.353 187 Q HN 0.290 nan 8.270 nan 0.000 0.438 188 H N 2.100 121.335 119.070 0.275 0.000 2.955 188 H HA 0.084 4.639 4.556 -0.000 0.000 0.290 188 H C 0.401 175.827 175.328 0.162 0.000 1.047 188 H CA 0.453 56.628 56.048 0.212 0.000 1.484 188 H CB 1.313 31.135 29.762 0.101 0.000 1.501 188 H HN 0.795 nan 8.280 nan 0.000 0.521 189 A N 4.494 127.383 122.820 0.116 0.000 2.216 189 A HA -0.053 4.266 4.320 -0.001 0.000 0.214 189 A C 0.196 177.705 177.584 -0.125 0.000 1.160 189 A CA 0.751 52.632 52.037 -0.259 0.000 0.725 189 A CB -0.163 18.693 19.000 -0.239 0.000 0.784 189 A HN 0.472 nan 8.150 nan 0.000 0.472 190 F N -2.169 117.632 119.950 -0.250 0.000 2.645 190 F HA 0.638 5.164 4.527 -0.001 0.000 0.310 190 F C -0.406 175.176 175.800 -0.362 0.000 1.102 190 F CA -0.741 56.974 58.000 -0.476 0.000 0.952 190 F CB 1.425 40.011 39.000 -0.689 0.000 1.326 190 F HN -0.088 nan 8.300 nan 0.000 0.456 194 R N 1.988 122.460 120.500 -0.047 0.000 2.494 194 R HA 0.115 4.455 4.340 -0.001 0.000 0.291 194 R C -0.088 176.198 176.300 -0.024 0.000 0.953 194 R CA 0.977 57.059 56.100 -0.030 0.000 1.098 194 R CB -0.154 30.139 30.300 -0.012 0.000 0.911 194 R HN 0.718 nan 8.270 nan 0.000 0.407 195 N N 0.817 119.498 118.700 -0.032 0.000 2.815 195 N HA -0.139 4.601 4.740 -0.001 0.000 0.249 195 N C 0.472 175.878 175.510 -0.172 0.000 1.114 195 N CA 1.057 54.093 53.050 -0.024 0.000 0.717 195 N CB -1.201 37.328 38.487 0.071 0.000 1.074 195 N HN 0.916 nan 8.380 nan 0.000 0.555 196 G N -0.476 108.172 108.800 -0.254 0.000 3.126 196 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.224 196 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.224 196 G C 0.062 174.654 174.900 -0.513 0.000 1.142 196 G CA 0.120 44.975 45.100 -0.409 0.000 0.759 196 G HN 0.353 nan 8.290 nan 0.000 0.550 197 D N 0.171 120.303 120.400 -0.447 0.000 2.373 197 D HA 0.257 4.897 4.640 -0.001 0.000 0.227 197 D C -0.664 175.365 176.300 -0.451 0.000 1.091 197 D CA -0.565 53.272 54.000 -0.272 0.000 0.840 197 D CB 0.882 41.629 40.800 -0.088 0.000 1.060 197 D HN 0.110 nan 8.370 nan 0.000 0.502 198 Y N 2.601 122.801 120.300 -0.168 0.000 2.706 198 Y HA 0.226 4.775 4.550 -0.001 0.000 0.255 198 Y C 1.907 177.659 175.900 -0.248 0.000 1.163 198 Y CA -0.563 57.371 58.100 -0.277 0.000 1.174 198 Y CB -0.008 38.009 38.460 -0.738 0.000 1.200 198 Y HN 0.399 nan 8.280 nan 0.000 0.544 199 R N 0.624 121.043 120.500 -0.135 0.000 2.092 199 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 199 R C 2.264 178.566 176.300 0.003 0.000 1.119 199 R CA 1.800 57.816 56.100 -0.140 0.000 0.970 199 R CB 0.077 30.174 30.300 -0.339 0.000 0.864 199 R HN 0.367 nan 8.270 nan 0.000 0.440 200 S N 0.331 116.031 115.700 0.001 0.000 2.402 200 S HA -0.100 4.370 4.470 -0.001 0.000 0.229 200 S C 2.043 176.676 174.600 0.056 0.000 1.021 200 S CA 0.896 59.112 58.200 0.027 0.000 0.974 200 S CB -0.404 62.801 63.200 0.008 0.000 0.800 200 S HN 0.323 nan 8.310 nan 0.000 0.484 201 L N 0.975 122.257 121.223 0.098 0.000 2.056 201 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 201 L C 2.744 179.694 176.870 0.134 0.000 1.078 201 L CA 1.009 55.927 54.840 0.130 0.000 0.749 201 L CB -0.899 41.295 42.059 0.225 0.000 0.901 201 L HN 0.255 nan 8.230 nan 0.000 0.433 202 V N 0.529 120.538 119.914 0.159 0.000 2.332 202 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 202 V C 2.390 178.551 176.094 0.111 0.000 1.055 202 V CA 1.867 64.263 62.300 0.161 0.000 1.038 202 V CB -0.321 31.612 31.823 0.183 0.000 0.651 202 V HN 0.321 nan 8.190 nan 0.000 0.450 203 I N 0.555 121.193 120.570 0.114 0.000 2.286 203 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 203 I C 2.547 178.702 176.117 0.062 0.000 1.115 203 I CA 1.670 63.010 61.300 0.067 0.000 1.392 203 I CB -0.890 37.153 38.000 0.071 0.000 1.065 203 I HN 0.421 nan 8.210 nan 0.000 0.418 204 G N 1.010 109.829 108.800 0.032 0.000 2.402 204 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 204 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 204 G C 1.710 176.613 174.900 0.005 0.000 1.162 204 G CA 0.363 45.458 45.100 -0.009 0.000 0.777 204 G HN 0.254 nan 8.290 nan 0.000 0.539 205 L N -0.223 120.998 121.223 -0.004 0.000 2.046 205 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 205 L C 2.928 179.749 176.870 -0.082 0.000 1.077 205 L CA 1.412 56.211 54.840 -0.068 0.000 0.747 205 L CB -0.354 41.673 42.059 -0.052 0.000 0.896 205 L HN 0.243 nan 8.230 nan 0.000 0.432 206 Q N -0.561 119.222 119.800 -0.029 0.000 2.079 206 Q HA -0.251 4.089 4.340 -0.001 0.000 0.200 206 Q C 2.112 178.099 176.000 -0.022 0.000 0.974 206 Q CA 1.696 57.472 55.803 -0.045 0.000 0.840 206 Q CB -0.449 28.263 28.738 -0.044 0.000 0.898 206 Q HN 0.435 nan 8.270 nan 0.000 0.430 207 Y N -0.224 120.012 120.300 -0.106 0.000 2.256 207 Y HA -0.158 4.391 4.550 -0.000 0.000 0.288 207 Y C 1.851 177.685 175.900 -0.110 0.000 1.155 207 Y CA 1.546 59.592 58.100 -0.091 0.000 1.203 207 Y CB -0.288 38.127 38.460 -0.074 0.000 0.980 207 Y HN 0.241 nan 8.280 nan 0.000 0.530 208 A N -0.770 122.069 122.820 0.032 0.000 2.238 208 A HA 0.282 4.602 4.320 -0.001 0.000 0.208 208 A C 1.892 179.319 177.584 -0.261 0.000 1.177 208 A CA 0.792 52.732 52.037 -0.161 0.000 0.804 208 A CB -1.264 17.476 19.000 -0.433 0.000 0.823 208 A HN 0.773 nan 8.150 nan 0.000 0.482 209 G N -0.409 108.284 108.800 -0.179 0.000 2.179 209 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.257 209 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.257 209 G C 0.059 174.829 174.900 -0.216 0.000 1.010 209 G CA 0.446 45.446 45.100 -0.167 0.000 0.736 209 G HN 0.554 nan 8.290 nan 0.000 0.513 210 I N 1.288 121.682 120.570 -0.293 0.000 2.396 210 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 210 I C -1.619 174.308 176.117 -0.317 0.000 1.056 210 I CA -2.171 58.938 61.300 -0.317 0.000 1.365 210 I CB 0.910 38.684 38.000 -0.377 0.000 1.407 210 I HN -0.109 nan 8.210 nan 0.000 0.509 211 P HA 0.101 nan 4.420 nan 0.000 0.269 211 P C -0.553 176.120 177.300 -1.044 0.000 1.209 211 P CA -0.029 62.762 63.100 -0.514 0.000 0.776 211 P CB 0.852 32.353 31.700 -0.333 0.000 0.876 212 S N 1.770 116.976 115.700 -0.824 0.000 2.607 212 S HA 0.731 5.201 4.470 -0.001 0.000 0.273 212 S C -1.550 172.895 174.600 -0.257 0.000 1.148 212 S CA -0.682 57.100 58.200 -0.697 0.000 0.833 212 S CB 0.703 63.707 63.200 -0.327 0.000 1.130 212 S HN 0.261 nan 8.310 nan 0.000 0.470 213 I N 3.467 124.010 120.570 -0.045 0.000 2.497 213 I HA 0.331 4.501 4.170 -0.001 0.000 0.284 213 I C -0.663 175.456 176.117 0.004 0.000 1.060 213 I CA -0.746 60.604 61.300 0.083 0.000 1.071 213 I CB 1.891 40.020 38.000 0.214 0.000 1.216 213 I HN 0.566 nan 8.210 nan 0.000 0.442 214 N N 3.050 121.738 118.700 -0.020 0.000 2.317 214 N HA 0.170 4.909 4.740 -0.001 0.000 0.245 214 N C 0.133 175.645 175.510 0.003 0.000 1.294 214 N CA -0.187 52.863 53.050 -0.001 0.000 0.924 214 N CB 0.654 39.121 38.487 -0.033 0.000 1.186 214 N HN 0.611 nan 8.380 nan 0.000 0.495 215 S N -0.371 115.353 115.700 0.041 0.000 2.563 215 S HA 0.022 4.491 4.470 -0.001 0.000 0.284 215 S C 1.668 176.300 174.600 0.053 0.000 1.331 215 S CA -0.411 57.815 58.200 0.043 0.000 1.047 215 S CB 0.106 63.370 63.200 0.108 0.000 0.859 215 S HN 0.443 nan 8.310 nan 0.000 0.514 216 L N 0.818 122.056 121.223 0.026 0.000 2.131 216 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 216 L C 2.675 179.605 176.870 0.101 0.000 1.092 216 L CA 1.908 56.775 54.840 0.045 0.000 0.759 216 L CB -0.867 41.193 42.059 0.002 0.000 0.903 216 L HN 0.920 nan 8.230 nan 0.000 0.435 217 H N 0.342 119.429 119.070 0.028 0.000 2.319 217 H HA -0.189 4.366 4.556 -0.000 0.000 0.299 217 H C 2.472 177.865 175.328 0.107 0.000 1.092 217 H CA 2.006 58.081 56.048 0.045 0.000 1.302 217 H CB 0.039 29.829 29.762 0.046 0.000 1.373 217 H HN 0.368 nan 8.280 nan 0.000 0.497 218 S N -0.821 114.964 115.700 0.142 0.000 2.368 218 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 218 S C 2.333 177.035 174.600 0.170 0.000 1.029 218 S CA 1.128 59.442 58.200 0.190 0.000 0.988 218 S CB -0.829 62.562 63.200 0.319 0.000 0.838 218 S HN 0.224 nan 8.310 nan 0.000 0.462 219 V N 1.005 120.984 119.914 0.109 0.000 2.332 219 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 219 V C 2.288 178.467 176.094 0.140 0.000 1.055 219 V CA 2.174 64.542 62.300 0.113 0.000 1.038 219 V CB -1.046 30.837 31.823 0.099 0.000 0.651 219 V HN 0.654 nan 8.190 nan 0.000 0.450 220 Y N 1.354 121.626 120.300 -0.046 0.000 2.181 220 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 220 Y C 2.439 178.239 175.900 -0.167 0.000 1.146 220 Y CA 1.957 59.992 58.100 -0.109 0.000 1.164 220 Y CB -0.281 38.092 38.460 -0.145 0.000 0.982 220 Y HN 0.263 nan 8.280 nan 0.000 0.515 221 N N -0.609 118.020 118.700 -0.118 0.000 2.512 221 N HA -0.133 4.607 4.740 -0.001 0.000 0.183 221 N C 0.881 176.294 175.510 -0.163 0.000 1.073 221 N CA 0.713 53.536 53.050 -0.378 0.000 0.911 221 N CB -0.267 37.513 38.487 -1.178 0.000 0.964 221 N HN 0.331 nan 8.380 nan 0.000 0.447 222 F N 0.311 120.204 119.950 -0.095 0.000 2.797 222 F HA 0.080 4.607 4.527 -0.001 0.000 0.302 222 F C 1.911 177.825 175.800 0.189 0.000 1.130 222 F CA -0.105 57.979 58.000 0.141 0.000 1.387 222 F CB -0.039 39.063 39.000 0.170 0.000 1.107 222 F HN 0.034 nan 8.300 nan 0.000 0.577 223 C N -0.356 119.031 119.300 0.145 0.000 2.432 223 C HA -0.083 4.376 4.460 -0.001 0.000 0.282 223 C C 0.549 175.761 174.990 0.370 0.000 1.388 223 C CA 0.575 59.675 59.018 0.136 0.000 1.777 223 C CB -0.863 26.709 27.740 -0.280 0.000 1.882 223 C HN 0.185 nan 8.230 nan 0.000 0.520 224 D N 0.335 120.906 120.400 0.285 0.000 2.453 224 D HA 0.124 4.764 4.640 -0.001 0.000 0.238 224 D C 0.479 176.968 176.300 0.315 0.000 1.088 224 D CA -0.215 54.026 54.000 0.402 0.000 0.854 224 D CB 0.899 41.825 40.800 0.209 0.000 1.076 224 D HN 0.338 nan 8.370 nan 0.000 0.533 225 K N 1.491 122.073 120.400 0.303 0.000 2.059 225 K HA -0.162 4.158 4.320 -0.001 0.000 0.212 225 K C -0.899 175.778 176.600 0.128 0.000 1.050 225 K CA 1.346 57.731 56.287 0.164 0.000 0.927 225 K CB -0.713 31.847 32.500 0.099 0.000 0.714 225 K HN 0.273 nan 8.250 nan 0.000 0.447 226 P HA -0.179 nan 4.420 nan 0.000 0.222 226 P C 0.820 178.116 177.300 -0.007 0.000 1.147 226 P CA 0.802 63.891 63.100 -0.018 0.000 0.790 226 P CB -0.147 31.436 31.700 -0.196 0.000 0.780 227 W N 0.163 121.366 121.300 -0.162 0.000 2.418 227 W HA -0.114 4.546 4.660 -0.000 0.000 0.292 227 W C 1.287 177.824 176.519 0.031 0.000 1.213 227 W CA 0.812 58.097 57.345 -0.100 0.000 1.283 227 W CB -0.325 29.090 29.460 -0.077 0.000 1.119 227 W HN -0.258 nan 8.180 nan 0.000 0.542 228 V N 0.896 120.863 119.914 0.088 0.000 2.358 228 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 228 V C 2.003 178.017 176.094 -0.134 0.000 1.047 228 V CA 1.992 64.231 62.300 -0.102 0.000 1.035 228 V CB -1.275 30.356 31.823 -0.320 0.000 0.658 228 V HN 0.105 nan 8.190 nan 0.000 0.452 229 F N 1.458 121.314 119.950 -0.156 0.000 2.171 229 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 229 F C 2.335 178.031 175.800 -0.175 0.000 1.090 229 F CA 1.201 59.123 58.000 -0.129 0.000 1.293 229 F CB -0.426 38.526 39.000 -0.080 0.000 1.013 229 F HN 0.084 nan 8.300 nan 0.000 0.486 230 A N -0.087 122.683 122.820 -0.084 0.000 1.986 230 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 230 A C 1.504 178.879 177.584 -0.350 0.000 1.171 230 A CA 1.030 52.934 52.037 -0.222 0.000 0.640 230 A CB -0.650 18.158 19.000 -0.319 0.000 0.811 230 A HN 0.409 nan 8.150 nan 0.000 0.451 234 R N 0.819 121.202 120.500 -0.195 0.000 2.081 234 R HA -0.029 4.310 4.340 -0.001 0.000 0.235 234 R C 2.097 178.256 176.300 -0.234 0.000 1.131 234 R CA 1.962 57.945 56.100 -0.195 0.000 0.960 234 R CB -0.165 30.005 30.300 -0.216 0.000 0.856 234 R HN 0.537 nan 8.270 nan 0.000 0.436 235 L N -0.407 120.613 121.223 -0.339 0.000 2.056 235 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 235 L C 2.647 179.220 176.870 -0.495 0.000 1.078 235 L CA 1.544 56.067 54.840 -0.528 0.000 0.749 235 L CB -0.720 40.794 42.059 -0.909 0.000 0.901 235 L HN 0.371 nan 8.230 nan 0.000 0.433 236 H N 0.688 119.517 119.070 -0.403 0.000 2.353 236 H HA -0.142 4.413 4.556 -0.000 0.000 0.300 236 H C 2.220 177.504 175.328 -0.073 0.000 1.090 236 H CA 1.665 57.677 56.048 -0.061 0.000 1.327 236 H CB 0.113 29.930 29.762 0.093 0.000 1.383 236 H HN 0.076 nan 8.280 nan 0.000 0.508 237 K N 0.072 120.339 120.400 -0.221 0.000 2.097 237 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 237 K C 2.276 178.752 176.600 -0.206 0.000 1.050 237 K CA 1.257 57.388 56.287 -0.260 0.000 0.938 237 K CB 0.034 32.438 32.500 -0.160 0.000 0.718 237 K HN 0.246 nan 8.250 nan 0.000 0.442 238 K N 1.012 121.302 120.400 -0.183 0.000 2.031 238 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 238 K C 2.029 178.555 176.600 -0.122 0.000 1.049 238 K CA 0.912 57.111 56.287 -0.147 0.000 0.939 238 K CB 0.045 32.454 32.500 -0.151 0.000 0.717 238 K HN 0.053 nan 8.250 nan 0.000 0.438 239 L N 0.213 121.359 121.223 -0.129 0.000 2.109 239 L HA 0.057 4.397 4.340 -0.001 0.000 0.207 239 L C 0.970 177.842 176.870 0.003 0.000 1.086 239 L CA 0.603 55.416 54.840 -0.046 0.000 0.760 239 L CB -0.435 41.612 42.059 -0.020 0.000 0.910 239 L HN 0.538 nan 8.230 nan 0.000 0.437 240 G N -1.017 107.761 108.800 -0.036 0.000 2.690 240 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 240 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 240 G C 0.326 175.302 174.900 0.128 0.000 1.277 240 G CA -0.294 44.785 45.100 -0.034 0.000 0.799 240 G HN -0.010 nan 8.290 nan 0.000 0.613 241 T N 0.730 115.371 114.554 0.145 0.000 2.759 241 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 241 T C 2.097 176.892 174.700 0.159 0.000 1.042 241 T CA 2.034 64.273 62.100 0.232 0.000 1.140 241 T CB -0.160 68.818 68.868 0.182 0.000 0.864 241 T HN 0.582 nan 8.240 nan 0.000 0.455 242 E N 0.897 121.170 120.200 0.121 0.000 2.268 242 E HA -0.069 4.280 4.350 -0.001 0.000 0.195 242 E C 2.138 178.838 176.600 0.168 0.000 0.995 242 E CA 0.790 57.257 56.400 0.113 0.000 0.836 242 E CB -0.045 29.697 29.700 0.071 0.000 0.763 242 E HN 0.543 nan 8.360 nan 0.000 0.491 243 E N -1.036 119.290 120.200 0.211 0.000 2.206 243 E HA 0.073 4.423 4.350 -0.001 0.000 0.195 243 E C 0.008 176.920 176.600 0.520 0.000 0.935 243 E CA 0.088 56.665 56.400 0.294 0.000 0.875 243 E CB 0.370 30.197 29.700 0.212 0.000 0.841 243 E HN 0.079 nan 8.360 nan 0.000 0.477 244 F N 2.974 123.042 119.950 0.196 0.000 2.824 244 F HA 0.277 4.804 4.527 -0.000 0.000 0.375 244 F C -2.432 173.325 175.800 -0.072 0.000 1.190 244 F CA -2.394 55.624 58.000 0.031 0.000 1.180 244 F CB 1.753 40.781 39.000 0.046 0.000 1.477 244 F HN -0.253 nan 8.300 nan 0.000 0.542 245 P HA 0.050 nan 4.420 nan 0.000 0.237 245 P C -0.320 176.642 177.300 -0.563 0.000 1.788 245 P CA 0.010 62.912 63.100 -0.330 0.000 1.061 245 P CB 0.436 31.974 31.700 -0.269 0.000 1.967 246 L N 3.254 124.061 121.223 -0.693 0.000 2.416 246 L HA 0.186 4.526 4.340 -0.001 0.000 0.272 246 L C 0.508 177.168 176.870 -0.350 0.000 1.161 246 L CA -0.552 53.915 54.840 -0.622 0.000 0.845 246 L CB 0.203 41.878 42.059 -0.639 0.000 1.119 246 L HN 0.159 nan 8.230 nan 0.000 0.464 247 I N 4.109 124.603 120.570 -0.127 0.000 2.752 247 I HA -0.082 4.088 4.170 -0.001 0.000 0.287 247 I C 0.479 176.613 176.117 0.028 0.000 1.188 247 I CA 0.069 61.356 61.300 -0.022 0.000 1.427 247 I CB 0.485 38.474 38.000 -0.018 0.000 1.365 247 I HN 0.800 nan 8.210 nan 0.000 0.585 248 N N 6.827 125.525 118.700 -0.003 0.000 2.895 248 N HA 0.037 4.777 4.740 -0.001 0.000 0.277 248 N C -0.406 175.105 175.510 0.002 0.000 1.185 248 N CA -0.059 53.005 53.050 0.023 0.000 1.106 248 N CB 0.147 38.642 38.487 0.012 0.000 1.422 248 N HN 0.576 nan 8.380 nan 0.000 0.521 249 Q N 0.837 120.648 119.800 0.017 0.000 2.306 249 Q HA 0.291 4.630 4.340 -0.001 0.000 0.241 249 Q C -0.754 175.209 176.000 -0.062 0.000 0.948 249 Q CA -0.149 55.591 55.803 -0.105 0.000 0.886 249 Q CB 0.799 29.287 28.738 -0.417 0.000 1.227 249 Q HN 0.354 nan 8.270 nan 0.000 0.457 250 T N 3.092 117.593 114.554 -0.088 0.000 2.824 250 T HA 0.401 4.751 4.350 -0.001 0.000 0.282 250 T C -1.350 173.269 174.700 -0.135 0.000 0.993 250 T CA -0.407 61.616 62.100 -0.129 0.000 0.967 250 T CB 0.490 69.243 68.868 -0.190 0.000 0.960 250 T HN 0.438 nan 8.240 nan 0.000 0.441 251 F N 3.384 123.154 119.950 -0.299 0.000 2.421 251 F HA 0.650 5.176 4.527 -0.000 0.000 0.337 251 F C -1.577 174.028 175.800 -0.326 0.000 1.105 251 F CA -1.174 56.702 58.000 -0.208 0.000 1.049 251 F CB 0.828 39.755 39.000 -0.121 0.000 1.139 251 F HN 0.505 nan 8.300 nan 0.000 0.479 252 Y N 7.059 126.898 120.300 -0.768 0.000 2.332 252 Y HA 0.321 4.870 4.550 -0.000 0.000 0.326 252 Y C -1.766 173.621 175.900 -0.855 0.000 0.978 252 Y CA -2.238 55.534 58.100 -0.546 0.000 1.205 252 Y CB 1.304 39.622 38.460 -0.238 0.000 1.131 252 Y HN 0.439 nan 8.280 nan 0.000 0.462 253 P HA -0.147 nan 4.420 nan 0.000 0.229 253 P C -0.710 176.596 177.300 0.010 0.000 1.150 253 P CA 1.361 64.368 63.100 -0.156 0.000 0.765 253 P CB 0.373 32.150 31.700 0.129 0.000 0.783 254 N N -2.791 115.893 118.700 -0.027 0.000 3.514 254 N HA -0.084 4.655 4.740 -0.001 0.000 0.268 254 N C 0.866 176.346 175.510 -0.051 0.000 1.391 254 N CA -0.672 52.382 53.050 0.005 0.000 0.821 254 N CB -0.821 37.675 38.487 0.015 0.000 1.563 254 N HN -0.147 nan 8.380 nan 0.000 0.426 255 H N -0.637 118.379 119.070 -0.090 0.000 2.524 255 H HA 0.200 4.756 4.556 -0.000 0.000 0.282 255 H C 0.499 175.750 175.328 -0.129 0.000 1.016 255 H CA 1.022 56.978 56.048 -0.154 0.000 1.270 255 H CB 0.080 29.752 29.762 -0.151 0.000 1.394 255 H HN 0.591 nan 8.280 nan 0.000 0.568 256 K N 0.467 120.396 120.400 -0.784 0.000 2.103 256 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 256 K C 0.815 177.311 176.600 -0.174 0.000 1.048 256 K CA 0.979 56.982 56.287 -0.473 0.000 0.930 256 K CB 0.252 32.527 32.500 -0.375 0.000 0.716 256 K HN 0.432 nan 8.250 nan 0.000 0.444 260 S N -0.728 115.133 115.700 0.267 0.000 2.688 260 S HA 0.805 5.274 4.470 -0.001 0.000 0.275 260 S C -0.926 173.474 174.600 -0.333 0.000 1.175 260 S CA -0.591 57.603 58.200 -0.011 0.000 0.818 260 S CB 2.389 65.608 63.200 0.033 0.000 1.157 260 S HN 0.047 nan 8.310 nan 0.000 0.482 261 S N 0.558 115.878 115.700 -0.632 0.000 2.568 261 S HA 0.577 5.047 4.470 -0.001 0.000 0.293 261 S C 1.101 175.427 174.600 -0.456 0.000 1.089 261 S CA -0.331 57.477 58.200 -0.653 0.000 0.945 261 S CB 1.622 64.129 63.200 -1.154 0.000 1.077 261 S HN 0.947 nan 8.310 nan 0.000 0.485 262 T N -0.887 113.497 114.554 -0.284 0.000 2.857 262 T HA 0.026 4.376 4.350 -0.001 0.000 0.266 262 T C 0.859 175.455 174.700 -0.172 0.000 1.048 262 T CA 1.078 63.081 62.100 -0.162 0.000 1.139 262 T CB -0.563 68.250 68.868 -0.092 0.000 0.874 262 T HN 0.749 nan 8.240 nan 0.000 0.455 263 T N -0.431 113.955 114.554 -0.280 0.000 2.893 263 T HA 0.687 5.036 4.350 -0.001 0.000 0.291 263 T C -1.549 172.924 174.700 -0.378 0.000 1.028 263 T CA -0.962 61.024 62.100 -0.191 0.000 0.995 263 T CB 1.711 70.522 68.868 -0.094 0.000 1.051 263 T HN 0.252 nan 8.240 nan 0.000 0.470 264 Y N 0.364 120.628 120.300 -0.061 0.000 2.512 264 Y HA 0.589 5.138 4.550 -0.000 0.000 0.348 264 Y C -2.198 173.699 175.900 -0.005 0.000 0.990 264 Y CA -2.185 55.884 58.100 -0.051 0.000 1.033 264 Y CB 1.224 39.640 38.460 -0.073 0.000 1.259 264 Y HN 0.554 nan 8.280 nan 0.000 0.461 265 P HA 0.320 nan 4.420 nan 0.000 0.272 265 P C -1.443 175.919 177.300 0.102 0.000 1.254 265 P CA -0.422 62.766 63.100 0.145 0.000 0.795 265 P CB 0.759 32.471 31.700 0.019 0.000 1.022 266 V N 0.120 120.084 119.914 0.083 0.000 2.924 266 V HA 0.299 4.418 4.120 -0.001 0.000 0.300 266 V C -1.283 174.862 176.094 0.084 0.000 1.227 266 V CA -0.752 61.571 62.300 0.039 0.000 0.954 266 V CB 2.360 34.114 31.823 -0.115 0.000 1.055 266 V HN 0.183 nan 8.190 nan 0.000 0.429 267 V N 6.827 126.797 119.914 0.093 0.000 2.383 267 V HA 0.463 4.582 4.120 -0.001 0.000 0.275 267 V C -0.030 176.106 176.094 0.070 0.000 1.036 267 V CA -0.412 61.940 62.300 0.086 0.000 0.889 267 V CB 1.489 33.373 31.823 0.103 0.000 0.985 267 V HN 0.651 nan 8.190 nan 0.000 0.459 268 V N 6.384 126.341 119.914 0.072 0.000 2.370 268 V HA 0.416 4.535 4.120 -0.001 0.000 0.279 268 V C 0.285 176.399 176.094 0.034 0.000 1.029 268 V CA -0.666 61.678 62.300 0.073 0.000 0.870 268 V CB 1.156 33.025 31.823 0.077 0.000 0.984 268 V HN 0.850 nan 8.190 nan 0.000 0.451 272 H N 1.097 120.095 119.070 -0.121 0.000 2.690 272 H HA 0.770 5.326 4.556 -0.001 0.000 0.280 272 H C 0.277 175.475 175.328 -0.217 0.000 1.138 272 H CA 0.466 56.450 56.048 -0.106 0.000 1.241 272 H CB 0.527 30.122 29.762 -0.278 0.000 1.394 272 H HN 0.702 nan 8.280 nan 0.000 0.489 273 A N 3.942 126.600 122.820 -0.269 0.000 2.616 273 A HA 0.755 5.074 4.320 -0.001 0.000 0.253 273 A C -0.902 176.401 177.584 -0.469 0.000 1.239 273 A CA -0.321 51.443 52.037 -0.454 0.000 0.914 273 A CB 1.328 20.148 19.000 -0.300 0.000 1.454 273 A HN 0.905 nan 8.150 nan 0.000 0.460 274 H N -3.903 115.107 119.070 -0.100 0.000 2.864 274 H HA 0.271 4.827 4.556 -0.001 0.000 0.265 274 H C -0.194 175.084 175.328 -0.084 0.000 1.452 274 H CA -0.250 55.735 56.048 -0.105 0.000 1.153 274 H CB -0.044 29.626 29.762 -0.153 0.000 1.792 274 H HN 1.058 nan 8.280 nan 0.000 0.472 275 S N -0.302 115.463 115.700 0.109 0.000 3.533 275 S HA -0.124 4.345 4.470 -0.001 0.000 0.347 275 S C 1.042 175.661 174.600 0.031 0.000 1.101 275 S CA 2.111 60.350 58.200 0.065 0.000 1.009 275 S CB -1.862 61.397 63.200 0.098 0.000 0.916 275 S HN 1.852 nan 8.310 nan 0.000 0.496 279 K N 0.696 121.067 120.400 -0.050 0.000 2.159 279 K HA 0.733 5.053 4.320 -0.001 0.000 0.266 279 K C -1.108 175.482 176.600 -0.017 0.000 0.975 279 K CA -0.616 55.658 56.287 -0.022 0.000 0.865 279 K CB 2.794 35.290 32.500 -0.007 0.000 1.087 279 K HN -0.045 nan 8.250 nan 0.000 0.446 280 V N 3.349 123.261 119.914 -0.004 0.000 2.668 280 V HA 0.195 4.315 4.120 -0.001 0.000 0.304 280 V C -0.887 175.215 176.094 0.012 0.000 1.071 280 V CA -0.920 61.378 62.300 -0.004 0.000 0.894 280 V CB 1.957 33.774 31.823 -0.010 0.000 1.008 280 V HN 0.655 nan 8.190 nan 0.000 0.425 281 K N 4.591 124.985 120.400 -0.011 0.000 2.264 281 K HA 0.660 4.980 4.320 -0.001 0.000 0.277 281 K C -1.125 175.474 176.600 -0.001 0.000 1.067 281 K CA -0.302 55.970 56.287 -0.026 0.000 0.900 281 K CB 1.387 33.805 32.500 -0.137 0.000 1.124 281 K HN 0.481 nan 8.250 nan 0.000 0.469 282 V N 4.205 124.163 119.914 0.073 0.000 2.532 282 V HA 0.125 4.244 4.120 -0.001 0.000 0.295 282 V C 0.021 176.206 176.094 0.152 0.000 1.041 282 V CA -0.484 61.896 62.300 0.133 0.000 0.926 282 V CB 1.639 33.626 31.823 0.274 0.000 0.992 282 V HN 0.840 nan 8.190 nan 0.000 0.457 283 D N 2.046 122.501 120.400 0.091 0.000 2.423 283 D HA 0.128 4.768 4.640 -0.001 0.000 0.208 283 D C 0.283 176.546 176.300 -0.062 0.000 1.068 283 D CA 0.447 54.479 54.000 0.053 0.000 0.860 283 D CB 0.317 41.108 40.800 -0.014 0.000 0.992 283 D HN 0.816 nan 8.370 nan 0.000 0.504 284 N N -1.508 117.084 118.700 -0.180 0.000 2.825 284 N HA 0.126 4.865 4.740 -0.001 0.000 0.253 284 N C 0.414 175.567 175.510 -0.596 0.000 1.426 284 N CA -0.648 52.065 53.050 -0.562 0.000 0.851 284 N CB 1.418 39.747 38.487 -0.263 0.000 1.470 284 N HN -0.389 nan 8.380 nan 0.000 0.517 285 Q N 0.083 119.395 119.800 -0.814 0.000 2.096 285 Q HA -0.258 4.082 4.340 -0.001 0.000 0.208 285 Q C 0.964 176.859 176.000 -0.175 0.000 0.993 285 Q CA 2.364 57.901 55.803 -0.445 0.000 0.862 285 Q CB -0.616 27.813 28.738 -0.515 0.000 0.915 285 Q HN 0.815 nan 8.270 nan 0.000 0.416 286 H N -0.658 118.389 119.070 -0.038 0.000 2.293 286 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 286 H C 1.612 176.955 175.328 0.024 0.000 1.082 286 H CA 1.305 57.352 56.048 -0.001 0.000 1.308 286 H CB -0.075 29.669 29.762 -0.030 0.000 1.375 286 H HN 0.342 nan 8.280 nan 0.000 0.495 287 D N 0.183 120.662 120.400 0.132 0.000 2.178 287 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 287 D C 1.827 178.202 176.300 0.125 0.000 0.980 287 D CA 0.701 54.758 54.000 0.095 0.000 0.842 287 D CB -0.439 40.404 40.800 0.071 0.000 0.948 287 D HN 0.263 nan 8.370 nan 0.000 0.472 288 F N 1.483 121.452 119.950 0.033 0.000 2.134 288 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 288 F C 2.174 177.983 175.800 0.015 0.000 1.097 288 F CA 1.409 59.449 58.000 0.068 0.000 1.264 288 F CB -0.231 38.888 39.000 0.198 0.000 1.001 288 F HN -0.097 nan 8.300 nan 0.000 0.479 289 Q N -0.115 119.688 119.800 0.006 0.000 2.224 289 Q HA -0.183 4.157 4.340 -0.001 0.000 0.203 289 Q C 1.675 177.598 176.000 -0.129 0.000 0.970 289 Q CA 1.481 57.222 55.803 -0.103 0.000 0.865 289 Q CB -0.210 28.543 28.738 0.026 0.000 0.922 289 Q HN 0.420 nan 8.270 nan 0.000 0.445 290 D N 0.523 120.877 120.400 -0.077 0.000 2.084 290 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 290 D C 1.770 177.993 176.300 -0.128 0.000 0.985 290 D CA 0.864 54.817 54.000 -0.078 0.000 0.826 290 D CB -0.066 40.710 40.800 -0.039 0.000 0.978 290 D HN 0.155 nan 8.370 nan 0.000 0.456 291 I N 1.294 121.772 120.570 -0.153 0.000 2.361 291 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 291 I C 2.378 178.340 176.117 -0.258 0.000 1.133 291 I CA 0.596 61.789 61.300 -0.178 0.000 1.413 291 I CB -1.210 36.701 38.000 -0.149 0.000 1.073 291 I HN -0.117 nan 8.210 nan 0.000 0.424 292 A N 0.519 123.113 122.820 -0.378 0.000 1.933 292 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 292 A C 2.573 180.025 177.584 -0.220 0.000 1.175 292 A CA 2.093 53.907 52.037 -0.373 0.000 0.628 292 A CB -0.623 18.107 19.000 -0.451 0.000 0.814 292 A HN 0.434 nan 8.150 nan 0.000 0.444 293 S N -0.563 115.018 115.700 -0.197 0.000 2.387 293 S HA -0.082 4.387 4.470 -0.001 0.000 0.226 293 S C 1.816 176.296 174.600 -0.200 0.000 1.026 293 S CA 1.212 59.294 58.200 -0.197 0.000 0.972 293 S CB -0.329 62.786 63.200 -0.143 0.000 0.814 293 S HN 0.332 nan 8.310 nan 0.000 0.477 294 V N 1.602 121.417 119.914 -0.164 0.000 2.427 294 V HA -0.108 4.011 4.120 -0.001 0.000 0.248 294 V C 2.251 178.257 176.094 -0.147 0.000 1.051 294 V CA 1.228 63.444 62.300 -0.140 0.000 1.048 294 V CB -0.617 31.137 31.823 -0.115 0.000 0.666 294 V HN 0.336 nan 8.190 nan 0.000 0.456 295 V N 0.288 120.108 119.914 -0.156 0.000 2.427 295 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 295 V C 2.669 178.680 176.094 -0.139 0.000 1.051 295 V CA 1.788 64.012 62.300 -0.127 0.000 1.048 295 V CB -0.993 30.762 31.823 -0.114 0.000 0.666 295 V HN 0.560 nan 8.190 nan 0.000 0.456 296 A N -0.132 122.527 122.820 -0.267 0.000 1.933 296 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 296 A C 2.062 179.486 177.584 -0.266 0.000 1.175 296 A CA 1.477 53.217 52.037 -0.495 0.000 0.628 296 A CB -0.514 17.866 19.000 -1.034 0.000 0.814 296 A HN 0.525 nan 8.150 nan 0.000 0.444 297 L N 0.367 121.466 121.223 -0.208 0.000 2.622 297 L HA -0.052 4.288 4.340 -0.001 0.000 0.233 297 L C 2.154 178.958 176.870 -0.111 0.000 1.156 297 L CA 1.270 56.024 54.840 -0.142 0.000 0.866 297 L CB -0.476 41.509 42.059 -0.124 0.000 0.980 297 L HN 0.663 nan 8.230 nan 0.000 0.448 298 T N -5.868 108.619 114.554 -0.111 0.000 3.023 298 T HA 0.066 4.416 4.350 -0.001 0.000 0.253 298 T C 1.043 175.693 174.700 -0.084 0.000 1.038 298 T CA -0.417 61.624 62.100 -0.098 0.000 0.962 298 T CB 0.220 69.021 68.868 -0.111 0.000 1.018 298 T HN 0.005 nan 8.240 nan 0.000 0.521 299 K N 1.123 121.481 120.400 -0.069 0.000 2.960 299 K HA -0.146 4.173 4.320 -0.001 0.000 0.259 299 K C 0.118 176.694 176.600 -0.040 0.000 1.025 299 K CA 1.161 57.428 56.287 -0.033 0.000 0.756 299 K CB -2.349 30.134 32.500 -0.030 0.000 1.221 299 K HN 0.651 nan 8.250 nan 0.000 0.483 300 T N -1.070 113.434 114.554 -0.083 0.000 2.838 300 T HA 0.546 4.895 4.350 -0.001 0.000 0.292 300 T C -0.543 174.058 174.700 -0.165 0.000 1.113 300 T CA -0.850 61.140 62.100 -0.183 0.000 1.008 300 T CB 0.907 69.581 68.868 -0.323 0.000 1.259 300 T HN 0.152 nan 8.240 nan 0.000 0.520 301 Y N 0.782 121.110 120.300 0.046 0.000 2.258 301 Y HA 0.740 5.289 4.550 -0.000 0.000 0.345 301 Y C -0.059 175.819 175.900 -0.036 0.000 1.303 301 Y CA -1.121 56.950 58.100 -0.047 0.000 1.537 301 Y CB -0.185 38.252 38.460 -0.038 0.000 1.383 301 Y HN 0.780 nan 8.280 nan 0.000 0.606 302 A N 0.389 123.325 122.820 0.193 0.000 2.609 302 A HA 0.766 5.086 4.320 -0.001 0.000 0.291 302 A C -0.730 176.948 177.584 0.158 0.000 1.096 302 A CA -0.336 51.808 52.037 0.179 0.000 0.684 302 A CB 1.010 20.048 19.000 0.063 0.000 1.282 302 A HN 1.276 nan 8.150 nan 0.000 0.412 303 T N -1.296 113.355 114.554 0.162 0.000 2.916 303 T HA 0.862 5.212 4.350 -0.001 0.000 0.292 303 T C -0.293 174.485 174.700 0.129 0.000 1.055 303 T CA -0.040 62.136 62.100 0.126 0.000 1.009 303 T CB 1.586 70.466 68.868 0.020 0.000 1.118 303 T HN 1.757 nan 8.240 nan 0.000 0.497 304 T N -1.038 113.592 114.554 0.128 0.000 2.900 304 T HA 0.793 5.143 4.350 -0.001 0.000 0.295 304 T C -1.226 173.478 174.700 0.007 0.000 1.044 304 T CA -0.892 61.275 62.100 0.112 0.000 0.995 304 T CB 2.057 71.058 68.868 0.221 0.000 1.072 304 T HN 1.065 nan 8.240 nan 0.000 0.473 305 E N 0.741 120.930 120.200 -0.017 0.000 2.372 305 E HA 0.511 4.861 4.350 -0.001 0.000 0.279 305 E C -3.353 173.219 176.600 -0.046 0.000 0.946 305 E CA -2.589 53.777 56.400 -0.057 0.000 0.769 305 E CB 1.654 31.302 29.700 -0.086 0.000 1.230 305 E HN 0.285 nan 8.360 nan 0.000 0.442 306 P HA -0.013 nan 4.420 nan 0.000 0.266 306 P C -0.857 176.419 177.300 -0.039 0.000 1.195 306 P CA -0.050 63.012 63.100 -0.064 0.000 0.768 306 P CB 0.092 31.730 31.700 -0.103 0.000 0.838 307 F N 4.792 124.685 119.950 -0.095 0.000 2.484 307 F HA 0.252 4.779 4.527 -0.000 0.000 0.360 307 F C -0.255 175.475 175.800 -0.118 0.000 1.101 307 F CA -0.060 57.890 58.000 -0.083 0.000 1.251 307 F CB 0.143 39.117 39.000 -0.044 0.000 1.132 307 F HN 0.118 nan 8.300 nan 0.000 0.570 308 I N 5.691 125.602 120.570 -1.099 0.000 2.420 308 I HA 0.113 4.282 4.170 -0.001 0.000 0.282 308 I C -0.559 174.860 176.117 -1.163 0.000 1.019 308 I CA -0.752 60.008 61.300 -0.901 0.000 1.130 308 I CB 0.710 38.306 38.000 -0.674 0.000 1.262 308 I HN 0.475 nan 8.210 nan 0.000 0.454 309 D N 5.732 125.570 120.400 -0.937 0.000 2.382 309 D HA 0.358 4.998 4.640 -0.001 0.000 0.259 309 D C -0.048 176.084 176.300 -0.280 0.000 1.224 309 D CA 0.306 54.020 54.000 -0.475 0.000 0.894 309 D CB 0.966 41.722 40.800 -0.074 0.000 1.127 309 D HN 0.635 nan 8.370 nan 0.000 0.487 310 A N 4.237 126.944 122.820 -0.188 0.000 2.324 310 A HA 0.325 4.644 4.320 -0.001 0.000 0.330 310 A C 1.161 178.739 177.584 -0.010 0.000 1.165 310 A CA -0.713 51.258 52.037 -0.110 0.000 0.813 310 A CB 1.388 20.325 19.000 -0.105 0.000 1.197 310 A HN 0.630 nan 8.150 nan 0.000 0.484 311 K N 0.309 120.707 120.400 -0.002 0.000 2.044 311 K HA 0.053 4.373 4.320 -0.001 0.000 0.204 311 K C -0.230 176.502 176.600 0.220 0.000 1.049 311 K CA 1.482 57.834 56.287 0.109 0.000 0.945 311 K CB -0.077 32.518 32.500 0.158 0.000 0.724 311 K HN 0.816 nan 8.250 nan 0.000 0.440 312 Y N -1.559 118.826 120.300 0.142 0.000 2.656 312 Y HA 0.486 5.035 4.550 -0.001 0.000 0.334 312 Y C -1.807 174.170 175.900 0.129 0.000 1.179 312 Y CA -1.796 56.376 58.100 0.119 0.000 1.050 312 Y CB 0.820 39.341 38.460 0.102 0.000 1.308 312 Y HN -0.189 nan 8.280 nan 0.000 0.456 313 D N 0.885 121.495 120.400 0.349 0.000 2.228 313 D HA 0.689 5.329 4.640 -0.001 0.000 0.247 313 D C -1.086 175.407 176.300 0.322 0.000 0.995 313 D CA -0.390 53.755 54.000 0.241 0.000 0.903 313 D CB 2.373 43.268 40.800 0.159 0.000 1.205 313 D HN 0.536 nan 8.370 nan 0.000 0.459 314 V N 1.278 121.331 119.914 0.232 0.000 2.760 314 V HA 0.511 4.631 4.120 -0.001 0.000 0.309 314 V C -0.429 175.726 176.094 0.101 0.000 1.077 314 V CA -0.882 61.522 62.300 0.173 0.000 0.910 314 V CB 2.306 34.211 31.823 0.136 0.000 1.008 314 V HN 0.380 nan 8.190 nan 0.000 0.424 315 R N 3.335 123.892 120.500 0.096 0.000 2.476 315 R HA 0.692 5.032 4.340 -0.001 0.000 0.305 315 R C -1.819 174.531 176.300 0.084 0.000 0.965 315 R CA -0.647 55.518 56.100 0.108 0.000 0.867 315 R CB 1.440 31.828 30.300 0.147 0.000 1.176 315 R HN 0.654 nan 8.270 nan 0.000 0.447 316 I N 4.961 125.567 120.570 0.059 0.000 2.312 316 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 316 I C 0.040 176.241 176.117 0.140 0.000 1.008 316 I CA -0.194 61.140 61.300 0.057 0.000 1.226 316 I CB 1.677 39.688 38.000 0.018 0.000 1.371 316 I HN 0.517 nan 8.210 nan 0.000 0.468 317 Q N 5.663 125.553 119.800 0.150 0.000 2.301 317 Q HA 0.689 5.029 4.340 -0.001 0.000 0.267 317 Q C -0.920 175.141 176.000 0.101 0.000 1.035 317 Q CA -1.163 54.724 55.803 0.139 0.000 0.856 317 Q CB 2.608 31.434 28.738 0.148 0.000 1.337 317 Q HN 0.456 nan 8.270 nan 0.000 0.450 318 K N 2.609 123.029 120.400 0.032 0.000 2.601 318 K HA 0.439 4.759 4.320 -0.001 0.000 0.249 318 K C -1.787 174.750 176.600 -0.105 0.000 0.966 318 K CA -0.467 55.742 56.287 -0.131 0.000 0.827 318 K CB 1.272 33.707 32.500 -0.109 0.000 1.178 318 K HN 0.786 nan 8.250 nan 0.000 0.437 319 I N 4.714 125.199 120.570 -0.142 0.000 2.420 319 I HA 0.278 4.448 4.170 -0.001 0.000 0.282 319 I C 0.888 176.937 176.117 -0.114 0.000 1.019 319 I CA -0.197 61.056 61.300 -0.078 0.000 1.130 319 I CB 1.380 39.362 38.000 -0.029 0.000 1.262 319 I HN 1.054 nan 8.210 nan 0.000 0.454 320 G N 5.683 114.429 108.800 -0.090 0.000 2.620 320 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.315 320 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.315 320 G C 0.568 175.376 174.900 -0.152 0.000 1.179 320 G CA 0.086 45.137 45.100 -0.082 0.000 0.971 320 G HN 0.529 nan 8.290 nan 0.000 0.544 321 Q N 1.443 121.154 119.800 -0.148 0.000 2.172 321 Q HA 0.214 4.554 4.340 -0.001 0.000 0.217 321 Q C 0.517 176.371 176.000 -0.243 0.000 0.832 321 Q CA -0.154 55.543 55.803 -0.177 0.000 1.010 321 Q CB 0.335 29.054 28.738 -0.031 0.000 1.133 321 Q HN 0.587 nan 8.270 nan 0.000 0.489 322 N N 0.299 118.829 118.700 -0.284 0.000 2.421 322 N HA 0.212 4.952 4.740 -0.001 0.000 0.285 322 N C -1.412 173.921 175.510 -0.295 0.000 1.027 322 N CA -0.082 52.863 53.050 -0.176 0.000 0.918 322 N CB 0.802 39.243 38.487 -0.077 0.000 1.152 322 N HN -0.127 nan 8.380 nan 0.000 0.485 323 Y N 1.651 121.946 120.300 -0.009 0.000 2.468 323 Y HA 0.471 5.021 4.550 -0.001 0.000 0.342 323 Y C 0.064 175.932 175.900 -0.054 0.000 1.021 323 Y CA -0.655 57.438 58.100 -0.011 0.000 1.079 323 Y CB 1.909 40.365 38.460 -0.005 0.000 1.226 323 Y HN 0.229 nan 8.280 nan 0.000 0.460 324 K N 1.437 121.893 120.400 0.094 0.000 2.523 324 K HA 0.835 5.155 4.320 -0.001 0.000 0.257 324 K C -1.639 174.911 176.600 -0.083 0.000 0.932 324 K CA -0.982 55.256 56.287 -0.082 0.000 0.812 324 K CB 2.564 34.984 32.500 -0.133 0.000 1.326 324 K HN 0.704 nan 8.250 nan 0.000 0.433 325 A N 2.702 125.392 122.820 -0.218 0.000 2.343 325 A HA 0.713 5.033 4.320 -0.001 0.000 0.308 325 A C -1.695 175.714 177.584 -0.290 0.000 1.092 325 A CA -0.453 51.491 52.037 -0.155 0.000 0.751 325 A CB 0.491 19.447 19.000 -0.074 0.000 1.203 325 A HN 0.614 nan 8.150 nan 0.000 0.452 345 E N 2.247 122.541 120.200 0.156 0.000 2.246 345 E HA 0.284 4.634 4.350 -0.001 0.000 0.266 345 E C -1.331 175.339 176.600 0.118 0.000 0.880 345 E CA -0.606 55.864 56.400 0.117 0.000 0.762 345 E CB 2.376 32.091 29.700 0.025 0.000 1.180 345 E HN 0.584 nan 8.360 nan 0.000 0.416 346 Q N 5.776 125.612 119.800 0.061 0.000 2.296 346 Q HA 0.281 4.620 4.340 -0.001 0.000 0.263 346 Q C -0.235 175.696 176.000 -0.115 0.000 1.026 346 Q CA -0.325 55.375 55.803 -0.172 0.000 0.912 346 Q CB 0.423 28.998 28.738 -0.271 0.000 1.198 346 Q HN 0.557 nan 8.270 nan 0.000 0.407 347 I N 0.465 120.966 120.570 -0.115 0.000 2.918 347 I HA 0.803 4.973 4.170 -0.001 0.000 0.316 347 I C 0.096 176.175 176.117 -0.062 0.000 1.001 347 I CA -1.257 60.005 61.300 -0.062 0.000 1.142 347 I CB 1.164 39.157 38.000 -0.012 0.000 1.356 347 I HN 0.629 nan 8.210 nan 0.000 0.524 351 D N 0.560 120.809 120.400 -0.251 0.000 2.218 351 D HA -0.053 4.586 4.640 -0.001 0.000 0.204 351 D C 1.786 177.936 176.300 -0.250 0.000 0.976 351 D CA 1.215 55.087 54.000 -0.212 0.000 0.853 351 D CB -0.194 40.512 40.800 -0.157 0.000 0.939 351 D HN 0.577 nan 8.370 nan 0.000 0.481 352 R N -0.386 119.896 120.500 -0.363 0.000 2.062 352 R HA -0.161 4.179 4.340 -0.001 0.000 0.231 352 R C 2.077 177.913 176.300 -0.773 0.000 1.136 352 R CA 0.993 56.785 56.100 -0.513 0.000 0.948 352 R CB -0.251 29.705 30.300 -0.574 0.000 0.845 352 R HN 0.080 nan 8.270 nan 0.000 0.430 353 Y N 1.267 121.102 120.300 -0.775 0.000 2.128 353 Y HA -0.222 4.328 4.550 -0.001 0.000 0.284 353 Y C 2.343 178.053 175.900 -0.317 0.000 1.154 353 Y CA 1.385 59.092 58.100 -0.654 0.000 1.149 353 Y CB -0.772 37.473 38.460 -0.359 0.000 0.976 353 Y HN 0.139 nan 8.280 nan 0.000 0.505 354 K N 0.043 120.375 120.400 -0.113 0.000 2.032 354 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 354 K C 2.149 178.745 176.600 -0.006 0.000 1.048 354 K CA 1.423 57.622 56.287 -0.146 0.000 0.927 354 K CB -0.539 31.773 32.500 -0.313 0.000 0.712 354 K HN 0.193 nan 8.250 nan 0.000 0.441 355 L N 0.514 121.723 121.223 -0.023 0.000 2.043 355 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 355 L C 1.836 178.911 176.870 0.341 0.000 1.075 355 L CA 1.755 56.663 54.840 0.113 0.000 0.752 355 L CB -0.590 41.528 42.059 0.099 0.000 0.891 355 L HN 0.339 nan 8.230 nan 0.000 0.432 356 W N -1.099 120.326 121.300 0.208 0.000 2.355 356 W HA -0.112 4.547 4.660 -0.000 0.000 0.309 356 W C 2.805 179.471 176.519 0.245 0.000 1.206 356 W CA 1.311 58.819 57.345 0.272 0.000 1.284 356 W CB -1.426 28.113 29.460 0.133 0.000 1.145 356 W HN 0.070 nan 8.180 nan 0.000 0.502 357 V N 0.450 120.616 119.914 0.420 0.000 2.591 357 V HA -0.189 3.931 4.120 -0.001 0.000 0.249 357 V C 1.811 178.077 176.094 0.286 0.000 1.053 357 V CA 2.138 64.635 62.300 0.329 0.000 1.068 357 V CB -0.429 31.582 31.823 0.315 0.000 0.689 357 V HN -0.118 nan 8.190 nan 0.000 0.462 358 D N 0.084 120.649 120.400 0.275 0.000 2.117 358 D HA -0.136 4.504 4.640 -0.001 0.000 0.198 358 D C 2.358 178.751 176.300 0.156 0.000 0.982 358 D CA 2.048 56.180 54.000 0.219 0.000 0.828 358 D CB -0.411 40.495 40.800 0.175 0.000 0.967 358 D HN 0.663 nan 8.370 nan 0.000 0.464 359 T N -1.677 112.974 114.554 0.161 0.000 2.777 359 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 359 T C 2.403 177.138 174.700 0.059 0.000 1.040 359 T CA 1.062 63.205 62.100 0.072 0.000 1.141 359 T CB -0.954 67.917 68.868 0.005 0.000 0.868 359 T HN 0.115 nan 8.240 nan 0.000 0.444 360 C N 2.480 121.874 119.300 0.155 0.000 2.425 360 C HA 0.003 4.463 4.460 -0.001 0.000 0.277 360 C C 3.392 178.449 174.990 0.113 0.000 1.280 360 C CA 1.131 60.230 59.018 0.135 0.000 1.744 360 C CB -1.422 26.448 27.740 0.216 0.000 1.989 360 C HN 0.833 nan 8.230 nan 0.000 0.491 361 S N 0.563 116.341 115.700 0.130 0.000 2.547 361 S HA -0.096 4.373 4.470 -0.001 0.000 0.235 361 S C 1.218 175.869 174.600 0.085 0.000 0.980 361 S CA 1.193 59.461 58.200 0.114 0.000 0.941 361 S CB -0.583 62.683 63.200 0.110 0.000 0.763 361 S HN 0.745 nan 8.310 nan 0.000 0.532 362 E N 0.944 121.174 120.200 0.051 0.000 2.474 362 E HA 0.259 4.609 4.350 -0.001 0.000 0.194 362 E C 0.766 177.363 176.600 -0.005 0.000 1.041 362 E CA -0.118 56.297 56.400 0.026 0.000 0.874 362 E CB 0.046 29.747 29.700 0.002 0.000 0.914 362 E HN 0.844 nan 8.360 nan 0.000 0.498 363 I N -1.762 118.776 120.570 -0.052 0.000 2.938 363 I HA -0.002 4.167 4.170 -0.001 0.000 0.285 363 I C -0.342 175.752 176.117 -0.037 0.000 1.182 363 I CA -0.653 60.512 61.300 -0.225 0.000 1.388 363 I CB 0.114 37.814 38.000 -0.500 0.000 1.390 363 I HN -0.013 nan 8.210 nan 0.000 0.600 364 F N 3.729 123.766 119.950 0.144 0.000 3.048 364 F HA -0.151 4.376 4.527 -0.000 0.000 0.269 364 F C 1.534 177.499 175.800 0.276 0.000 0.960 364 F CA 1.097 59.252 58.000 0.257 0.000 0.909 364 F CB -2.261 36.910 39.000 0.285 0.000 0.837 364 F HN 1.063 nan 8.300 nan 0.000 0.768 365 G N -1.589 107.378 108.800 0.277 0.000 2.184 365 G HA2 0.260 4.220 3.960 -0.001 0.000 0.264 365 G HA3 0.260 4.220 3.960 -0.001 0.000 0.264 365 G C 0.931 175.916 174.900 0.141 0.000 0.975 365 G CA 0.755 45.958 45.100 0.172 0.000 0.642 365 G HN 2.425 nan 8.290 nan 0.000 0.536 366 G N -1.241 107.655 108.800 0.160 0.000 3.326 366 G HA2 0.347 4.307 3.960 -0.001 0.000 0.681 366 G HA3 0.347 4.307 3.960 -0.001 0.000 0.681 366 G C -0.683 174.300 174.900 0.138 0.000 1.255 366 G CA -0.322 44.851 45.100 0.121 0.000 0.976 366 G HN 1.145 nan 8.290 nan 0.000 0.563 367 L N 2.840 124.134 121.223 0.118 0.000 2.298 367 L HA 0.417 4.756 4.340 -0.001 0.000 0.284 367 L C 0.691 177.594 176.870 0.055 0.000 1.013 367 L CA -1.030 53.866 54.840 0.094 0.000 0.824 367 L CB 1.518 43.642 42.059 0.109 0.000 1.221 367 L HN 0.615 nan 8.230 nan 0.000 0.418 368 D N 3.133 123.557 120.400 0.039 0.000 2.183 368 D HA 0.087 4.727 4.640 -0.001 0.000 0.203 368 D C 0.497 176.798 176.300 0.003 0.000 0.969 368 D CA 1.439 55.453 54.000 0.023 0.000 0.842 368 D CB 0.830 41.650 40.800 0.034 0.000 0.957 368 D HN 0.352 nan 8.370 nan 0.000 0.484 369 I N 1.069 121.640 120.570 0.000 0.000 2.447 369 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 369 I C -0.183 175.934 176.117 -0.000 0.000 1.023 369 I CA -0.597 60.702 61.300 -0.002 0.000 1.083 369 I CB 2.164 40.162 38.000 -0.003 0.000 1.245 369 I HN 0.089 nan 8.210 nan 0.000 0.434 370 C N 3.949 123.268 119.300 0.031 0.000 3.295 370 C HA 1.004 5.464 4.460 -0.001 0.000 0.341 370 C C -1.260 173.793 174.990 0.105 0.000 1.418 370 C CA -0.492 58.567 59.018 0.068 0.000 1.240 370 C CB 1.290 29.091 27.740 0.101 0.000 1.562 370 C HN 1.062 nan 8.230 nan 0.000 0.457 371 A N 0.363 123.269 122.820 0.144 0.000 2.594 371 A HA 0.753 5.072 4.320 -0.001 0.000 0.296 371 A C -1.557 176.131 177.584 0.173 0.000 1.061 371 A CA -0.349 51.782 52.037 0.156 0.000 0.689 371 A CB 1.103 20.190 19.000 0.146 0.000 1.280 371 A HN 1.894 nan 8.150 nan 0.000 0.406 372 V N 2.353 122.367 119.914 0.167 0.000 2.398 372 V HA 0.435 4.555 4.120 -0.001 0.000 0.286 372 V C -0.256 175.906 176.094 0.113 0.000 1.026 372 V CA -0.579 61.807 62.300 0.144 0.000 0.868 372 V CB 1.552 33.475 31.823 0.167 0.000 0.982 372 V HN 0.840 nan 8.190 nan 0.000 0.443 373 E N 3.334 123.586 120.200 0.087 0.000 2.197 373 E HA 0.738 5.088 4.350 -0.001 0.000 0.281 373 E C -0.329 176.284 176.600 0.020 0.000 0.995 373 E CA -0.218 56.227 56.400 0.075 0.000 0.808 373 E CB 2.255 32.008 29.700 0.089 0.000 1.093 373 E HN 0.799 nan 8.360 nan 0.000 0.394 374 A N 3.711 126.552 122.820 0.034 0.000 2.515 374 A HA 0.663 4.983 4.320 -0.001 0.000 0.298 374 A C -1.023 176.593 177.584 0.053 0.000 1.059 374 A CA -0.680 51.353 52.037 -0.007 0.000 0.698 374 A CB 1.073 20.063 19.000 -0.018 0.000 1.289 374 A HN 0.506 nan 8.150 nan 0.000 0.404 375 L N 1.076 122.319 121.223 0.033 0.000 2.331 375 L HA 0.477 4.816 4.340 -0.001 0.000 0.275 375 L C -0.365 176.510 176.870 0.008 0.000 1.022 375 L CA -0.769 54.090 54.840 0.030 0.000 0.812 375 L CB 1.790 43.852 42.059 0.004 0.000 1.257 375 L HN 0.924 nan 8.230 nan 0.000 0.435 376 H N 1.249 120.174 119.070 -0.242 0.000 2.691 376 H HA 0.418 4.974 4.556 -0.001 0.000 0.281 376 H C 0.271 175.440 175.328 -0.264 0.000 1.121 376 H CA -0.419 55.392 56.048 -0.395 0.000 1.254 376 H CB 0.888 29.991 29.762 -1.099 0.000 1.390 376 H HN 0.680 nan 8.280 nan 0.000 0.491 377 G N 2.814 111.440 108.800 -0.290 0.000 2.699 377 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.246 377 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.246 377 G C 0.597 175.381 174.900 -0.195 0.000 1.219 377 G CA -0.607 44.386 45.100 -0.177 0.000 0.866 377 G HN 0.737 nan 8.290 nan 0.000 0.572 378 K N -0.202 120.134 120.400 -0.107 0.000 2.280 378 K HA -0.105 4.215 4.320 -0.001 0.000 0.202 378 K C 1.973 178.545 176.600 -0.047 0.000 1.047 378 K CA 1.254 57.516 56.287 -0.041 0.000 0.942 378 K CB 0.078 32.567 32.500 -0.018 0.000 0.739 378 K HN 0.675 nan 8.250 nan 0.000 0.457 379 D N -0.078 120.276 120.400 -0.076 0.000 2.378 379 D HA -0.091 4.549 4.640 -0.001 0.000 0.222 379 D C 0.990 177.241 176.300 -0.082 0.000 0.980 379 D CA 1.096 55.062 54.000 -0.056 0.000 0.907 379 D CB -0.266 40.516 40.800 -0.030 0.000 0.899 379 D HN 0.235 nan 8.370 nan 0.000 0.527 380 G N 0.141 108.838 108.800 -0.171 0.000 2.182 380 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 380 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 380 G C 0.059 174.809 174.900 -0.249 0.000 1.042 380 G CA 0.145 45.155 45.100 -0.150 0.000 0.775 380 G HN 0.553 nan 8.290 nan 0.000 0.501 381 R N -0.794 119.421 120.500 -0.475 0.000 2.855 381 R HA 0.546 4.886 4.340 -0.001 0.000 0.266 381 R C -1.343 174.588 176.300 -0.615 0.000 1.034 381 R CA -1.109 54.758 56.100 -0.389 0.000 0.944 381 R CB 1.164 31.288 30.300 -0.293 0.000 1.219 381 R HN 0.101 nan 8.270 nan 0.000 0.474 382 D N 0.683 120.835 120.400 -0.413 0.000 2.193 382 D HA 0.314 4.954 4.640 -0.001 0.000 0.249 382 D C -0.827 175.041 176.300 -0.720 0.000 1.034 382 D CA -0.050 53.769 54.000 -0.302 0.000 0.902 382 D CB 1.314 42.232 40.800 0.197 0.000 1.182 382 D HN 0.399 nan 8.370 nan 0.000 0.436 383 H N 0.145 119.099 119.070 -0.194 0.000 2.840 383 H HA 0.417 4.973 4.556 -0.000 0.000 0.340 383 H C -0.390 174.730 175.328 -0.346 0.000 1.004 383 H CA -0.524 55.362 56.048 -0.269 0.000 1.288 383 H CB 1.254 30.890 29.762 -0.208 0.000 1.607 383 H HN 0.144 nan 8.280 nan 0.000 0.522 384 I N 4.343 124.655 120.570 -0.431 0.000 2.371 384 I HA 0.011 4.180 4.170 -0.001 0.000 0.290 384 I C 0.432 176.426 176.117 -0.206 0.000 1.028 384 I CA -0.102 60.901 61.300 -0.496 0.000 1.345 384 I CB 0.773 38.200 38.000 -0.955 0.000 1.407 384 I HN 0.659 nan 8.210 nan 0.000 0.501 385 I N 4.471 124.991 120.570 -0.083 0.000 2.685 385 I HA 0.147 4.317 4.170 -0.001 0.000 0.251 385 I C 0.859 177.085 176.117 0.181 0.000 1.102 385 I CA 1.016 62.349 61.300 0.055 0.000 1.442 385 I CB -0.591 37.429 38.000 0.032 0.000 1.194 385 I HN 0.691 nan 8.210 nan 0.000 0.448 386 E N -0.209 120.059 120.200 0.114 0.000 2.439 386 E HA 0.482 4.831 4.350 -0.001 0.000 0.279 386 E C -1.540 175.145 176.600 0.143 0.000 1.077 386 E CA -0.722 55.783 56.400 0.174 0.000 0.849 386 E CB 2.836 32.654 29.700 0.198 0.000 1.408 386 E HN -0.185 nan 8.360 nan 0.000 0.457 387 V N 1.120 121.149 119.914 0.192 0.000 2.656 387 V HA 0.684 4.804 4.120 -0.001 0.000 0.307 387 V C -0.896 175.439 176.094 0.402 0.000 1.051 387 V CA -0.386 62.064 62.300 0.250 0.000 0.893 387 V CB 1.588 33.557 31.823 0.242 0.000 0.999 387 V HN 0.719 nan 8.190 nan 0.000 0.426 388 V N 4.047 124.184 119.914 0.373 0.000 2.769 388 V HA 1.017 5.137 4.120 -0.001 0.000 0.312 388 V C 0.577 176.783 176.094 0.187 0.000 1.058 388 V CA 0.236 62.773 62.300 0.396 0.000 0.952 388 V CB 1.085 33.077 31.823 0.282 0.000 1.019 388 V HN 1.015 nan 8.190 nan 0.000 0.445 389 G N 1.230 109.933 108.800 -0.162 0.000 2.714 389 G HA2 0.349 4.308 3.960 -0.001 0.000 0.197 389 G HA3 0.349 4.308 3.960 -0.001 0.000 0.197 389 G C 1.094 175.855 174.900 -0.232 0.000 1.449 389 G CA 0.215 45.008 45.100 -0.512 0.000 1.065 389 G HN 1.381 nan 8.290 nan 0.000 0.575 390 S N -0.781 114.777 115.700 -0.238 0.000 2.500 390 S HA -0.005 4.465 4.470 -0.001 0.000 0.239 390 S C 1.421 175.974 174.600 -0.079 0.000 0.989 390 S CA 1.017 59.149 58.200 -0.113 0.000 0.951 390 S CB -0.669 62.476 63.200 -0.091 0.000 0.759 390 S HN 0.886 nan 8.310 nan 0.000 0.523 394 L N 2.928 124.194 121.223 0.072 0.000 2.290 394 L HA 0.566 4.906 4.340 -0.001 0.000 0.284 394 L C 0.950 177.799 176.870 -0.036 0.000 1.078 394 L CA -0.634 54.226 54.840 0.034 0.000 0.815 394 L CB 0.541 42.621 42.059 0.035 0.000 1.162 394 L HN 0.404 nan 8.230 nan 0.000 0.435 395 I N -0.448 120.052 120.570 -0.117 0.000 3.264 395 I HA 0.993 5.163 4.170 -0.001 0.000 0.309 395 I C 0.627 176.474 176.117 -0.449 0.000 1.099 395 I CA -0.585 60.563 61.300 -0.252 0.000 0.989 395 I CB 1.846 39.669 38.000 -0.296 0.000 1.250 395 I HN 0.667 nan 8.210 nan 0.000 0.478 396 G N 1.908 110.415 108.800 -0.488 0.000 2.598 396 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.244 396 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.244 396 G C -0.099 174.761 174.900 -0.068 0.000 1.302 396 G CA 0.838 45.697 45.100 -0.401 0.000 0.903 396 G HN 1.106 nan 8.290 nan 0.000 0.575 397 D N -1.555 118.911 120.400 0.110 0.000 2.216 397 D HA 0.029 4.669 4.640 -0.001 0.000 0.208 397 D C 1.749 178.038 176.300 -0.019 0.000 0.960 397 D CA 1.103 55.118 54.000 0.026 0.000 0.861 397 D CB -0.107 40.686 40.800 -0.013 0.000 0.985 397 D HN 0.514 nan 8.370 nan 0.000 0.493 398 H N 1.003 120.152 119.070 0.131 0.000 2.832 398 H HA 0.059 4.614 4.556 -0.000 0.000 0.297 398 H C 1.122 176.486 175.328 0.060 0.000 1.103 398 H CA 0.154 56.268 56.048 0.109 0.000 1.201 398 H CB 0.181 30.038 29.762 0.158 0.000 1.291 398 H HN 0.462 nan 8.280 nan 0.000 0.614 399 Q N 0.249 120.094 119.800 0.076 0.000 2.084 399 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 399 Q C 1.151 177.122 176.000 -0.047 0.000 0.978 399 Q CA 1.432 57.239 55.803 0.008 0.000 0.844 399 Q CB 0.111 28.829 28.738 -0.034 0.000 0.898 399 Q HN 0.515 nan 8.270 nan 0.000 0.426 400 D N 0.517 120.897 120.400 -0.034 0.000 2.149 400 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 400 D C 1.600 177.885 176.300 -0.025 0.000 0.972 400 D CA 0.903 54.872 54.000 -0.051 0.000 0.835 400 D CB 0.144 40.972 40.800 0.046 0.000 0.966 400 D HN 0.195 nan 8.370 nan 0.000 0.476 401 E N 0.449 120.672 120.200 0.039 0.000 2.110 401 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 401 E C 1.385 178.015 176.600 0.050 0.000 0.988 401 E CA 0.999 57.441 56.400 0.070 0.000 0.804 401 E CB 0.030 29.823 29.700 0.155 0.000 0.745 401 E HN 0.256 nan 8.360 nan 0.000 0.458 402 D N 0.308 120.743 120.400 0.059 0.000 2.183 402 D HA -0.085 4.555 4.640 -0.001 0.000 0.203 402 D C 1.550 177.865 176.300 0.024 0.000 0.969 402 D CA 0.824 54.856 54.000 0.053 0.000 0.842 402 D CB -0.044 40.806 40.800 0.084 0.000 0.957 402 D HN 0.121 nan 8.370 nan 0.000 0.484 403 K N 0.449 120.805 120.400 -0.072 0.000 2.057 403 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 403 K C 2.170 178.742 176.600 -0.048 0.000 1.049 403 K CA 0.901 57.094 56.287 -0.157 0.000 0.931 403 K CB -0.048 31.965 32.500 -0.812 0.000 0.714 403 K HN 0.200 nan 8.250 nan 0.000 0.440 404 Q N 0.537 120.297 119.800 -0.066 0.000 2.224 404 Q HA -0.053 4.287 4.340 -0.001 0.000 0.203 404 Q C 2.113 178.093 176.000 -0.033 0.000 0.970 404 Q CA 0.810 56.595 55.803 -0.029 0.000 0.865 404 Q CB 0.023 28.765 28.738 0.006 0.000 0.922 404 Q HN 0.291 nan 8.270 nan 0.000 0.445 405 L N 0.153 121.372 121.223 -0.006 0.000 2.093 405 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 405 L C 2.203 179.066 176.870 -0.011 0.000 1.085 405 L CA 0.923 55.758 54.840 -0.008 0.000 0.755 405 L CB -0.264 41.798 42.059 0.005 0.000 0.904 405 L HN 0.267 nan 8.230 nan 0.000 0.435 406 I N -1.041 119.543 120.570 0.024 0.000 2.315 406 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 406 I C 2.432 178.531 176.117 -0.030 0.000 1.117 406 I CA 0.881 62.198 61.300 0.028 0.000 1.404 406 I CB -0.201 37.867 38.000 0.112 0.000 1.071 406 I HN 0.029 nan 8.210 nan 0.000 0.419 407 V N 0.939 120.789 119.914 -0.107 0.000 2.295 407 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 407 V C 2.334 178.279 176.094 -0.248 0.000 1.049 407 V CA 1.977 64.017 62.300 -0.434 0.000 1.024 407 V CB -0.642 30.800 31.823 -0.634 0.000 0.648 407 V HN 0.441 nan 8.190 nan 0.000 0.447 408 E N -0.221 119.892 120.200 -0.145 0.000 2.110 408 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 408 E C 2.097 178.656 176.600 -0.069 0.000 0.988 408 E CA 1.359 57.704 56.400 -0.092 0.000 0.804 408 E CB -0.255 29.409 29.700 -0.061 0.000 0.745 408 E HN 0.419 nan 8.360 nan 0.000 0.458 409 L N 0.763 121.952 121.223 -0.056 0.000 1.976 409 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 409 L C 2.269 179.096 176.870 -0.072 0.000 1.071 409 L CA 1.531 56.344 54.840 -0.045 0.000 0.746 409 L CB -0.549 41.495 42.059 -0.024 0.000 0.890 409 L HN -0.046 nan 8.230 nan 0.000 0.432 410 V N -0.907 118.967 119.914 -0.067 0.000 2.255 410 V HA -0.323 3.797 4.120 -0.001 0.000 0.247 410 V C 2.536 178.467 176.094 -0.273 0.000 1.051 410 V CA 1.830 64.026 62.300 -0.173 0.000 1.018 410 V CB -0.698 31.141 31.823 0.027 0.000 0.641 410 V HN 0.385 nan 8.190 nan 0.000 0.445 411 V N 0.705 120.577 119.914 -0.070 0.000 2.282 411 V HA -0.343 3.777 4.120 -0.001 0.000 0.249 411 V C 2.343 178.340 176.094 -0.161 0.000 1.057 411 V CA 2.545 64.798 62.300 -0.078 0.000 1.032 411 V CB -0.994 30.823 31.823 -0.010 0.000 0.645 411 V HN 0.710 nan 8.190 nan 0.000 0.447 412 N N -0.235 118.387 118.700 -0.130 0.000 2.166 412 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 412 N C 1.061 176.498 175.510 -0.121 0.000 1.019 412 N CA 0.768 53.752 53.050 -0.110 0.000 0.856 412 N CB 0.116 38.564 38.487 -0.065 0.000 0.993 412 N HN 0.371 nan 8.380 nan 0.000 0.426 416 Q N 0.629 120.432 119.800 0.006 0.000 2.230 416 Q HA 0.261 4.601 4.340 -0.001 0.000 0.202 416 Q C 1.320 177.371 176.000 0.086 0.000 0.963 416 Q CA 0.897 56.739 55.803 0.063 0.000 0.866 416 Q CB -0.155 28.614 28.738 0.052 0.000 0.931 416 Q HN 0.728 nan 8.270 nan 0.000 0.452 417 A N 0.000 122.877 122.820 0.095 0.000 2.254 417 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 417 A CA 0.000 52.102 52.037 0.108 0.000 0.836 417 A CB 0.000 19.093 19.000 0.156 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486