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 3eit_1_B DATA FIRST_RESID 80 DATA SEQUENCE HRVTLRKATL ASLXQSLSGE SSNRVXWNDR YDTLLIARDP REIKNAIEKS DATA SEQUENCE VTDFGGLENY KELTGGADPF ALXTPVXGLS ANNIFKLXTE KDVPIDPTSI DATA SEQUENCE EYLENTSFAE HVNTLDSHKN YVVIVNDGRL GHKFLIDLPA XXXXPRTAYI DATA SEQUENCE IQSDLGGGAL PAVRVEDWIS RRGSDPVSLD ELNQLLSKDF SKXPDDVQTR DATA SEQUENCE LLASILQIDK DPHKVDIKKL HLDGKLRFAS HEYDFRQFQR NAQYVAGL 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 80 H HA 0.000 nan 4.556 nan 0.000 0.296 80 H C 0.000 175.338 175.328 0.016 0.000 0.993 80 H CA 0.000 56.060 56.048 0.020 0.000 1.023 80 H CB 0.000 29.778 29.762 0.026 0.000 1.292 81 R N 1.428 121.912 120.500 -0.026 0.000 2.115 81 R HA 0.178 4.517 4.340 -0.001 0.000 0.230 81 R C 2.660 178.889 176.300 -0.118 0.000 1.111 81 R CA 1.897 57.926 56.100 -0.118 0.000 0.976 81 R CB -1.495 28.667 30.300 -0.230 0.000 0.870 81 R HN 0.718 nan 8.270 nan 0.000 0.445 82 V N 1.135 121.017 119.914 -0.053 0.000 2.252 82 V HA -0.307 3.813 4.120 -0.001 0.000 0.249 82 V C 2.660 178.751 176.094 -0.005 0.000 1.056 82 V CA 2.710 64.995 62.300 -0.025 0.000 1.022 82 V CB -0.838 30.999 31.823 0.024 0.000 0.641 82 V HN 0.656 nan 8.190 nan 0.000 0.445 83 T N -0.136 114.432 114.554 0.023 0.000 2.812 83 T HA -0.057 4.293 4.350 -0.001 0.000 0.264 83 T C 1.932 176.679 174.700 0.078 0.000 1.042 83 T CA 1.227 63.351 62.100 0.040 0.000 1.140 83 T CB -0.254 68.636 68.868 0.036 0.000 0.870 83 T HN 0.277 nan 8.240 nan 0.000 0.445 84 L N 0.820 122.117 121.223 0.123 0.000 2.012 84 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 84 L C 2.951 180.007 176.870 0.311 0.000 1.073 84 L CA 1.602 56.572 54.840 0.218 0.000 0.748 84 L CB -0.326 41.938 42.059 0.341 0.000 0.891 84 L HN 0.203 nan 8.230 nan 0.000 0.431 85 R N 0.255 120.985 120.500 0.383 0.000 2.094 85 R HA -0.284 4.055 4.340 -0.001 0.000 0.239 85 R C 2.407 178.834 176.300 0.211 0.000 1.137 85 R CA 2.305 58.661 56.100 0.426 0.000 0.943 85 R CB -0.271 30.151 30.300 0.203 0.000 0.850 85 R HN 0.261 nan 8.270 nan 0.000 0.433 86 K N -0.232 120.218 120.400 0.084 0.000 2.044 86 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 86 K C 1.944 178.580 176.600 0.060 0.000 1.049 86 K CA 1.849 58.160 56.287 0.040 0.000 0.927 86 K CB -0.258 32.245 32.500 0.005 0.000 0.713 86 K HN 0.308 nan 8.250 nan 0.000 0.443 87 A N 0.213 123.071 122.820 0.065 0.000 1.933 87 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 87 A C 2.182 179.783 177.584 0.028 0.000 1.175 87 A CA 2.197 54.260 52.037 0.043 0.000 0.628 87 A CB -0.928 18.096 19.000 0.040 0.000 0.814 87 A HN 0.467 nan 8.150 nan 0.000 0.444 88 T N 0.395 114.973 114.554 0.041 0.000 2.737 88 T HA -0.045 4.304 4.350 -0.001 0.000 0.265 88 T C 1.820 176.514 174.700 -0.009 0.000 1.038 88 T CA 1.443 63.515 62.100 -0.047 0.000 1.144 88 T CB -0.367 68.414 68.868 -0.145 0.000 0.866 88 T HN 0.367 nan 8.240 nan 0.000 0.434 89 L N 0.781 122.068 121.223 0.107 0.000 2.083 89 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 89 L C 3.021 179.944 176.870 0.088 0.000 1.083 89 L CA 1.129 56.056 54.840 0.144 0.000 0.752 89 L CB -0.650 41.522 42.059 0.189 0.000 0.899 89 L HN 0.236 nan 8.230 nan 0.000 0.433 90 A N -0.278 122.579 122.820 0.062 0.000 1.898 90 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 90 A C 2.556 180.157 177.584 0.028 0.000 1.181 90 A CA 1.952 54.017 52.037 0.046 0.000 0.620 90 A CB -0.673 18.346 19.000 0.032 0.000 0.819 90 A HN 0.452 nan 8.150 nan 0.000 0.442 91 S N -0.931 114.772 115.700 0.006 0.000 2.406 91 S HA 0.003 4.473 4.470 -0.001 0.000 0.228 91 S C 1.052 175.638 174.600 -0.024 0.000 1.020 91 S CA 0.699 58.891 58.200 -0.014 0.000 0.965 91 S CB -0.716 62.463 63.200 -0.035 0.000 0.798 91 S HN 0.454 nan 8.310 nan 0.000 0.488 95 S N 0.508 116.205 115.700 -0.004 0.000 2.507 95 S HA -0.036 4.434 4.470 -0.001 0.000 0.235 95 S C 1.460 176.049 174.600 -0.019 0.000 0.988 95 S CA 0.627 58.810 58.200 -0.027 0.000 0.944 95 S CB 0.030 63.192 63.200 -0.063 0.000 0.762 95 S HN 0.215 nan 8.310 nan 0.000 0.526 96 L N 2.663 123.895 121.223 0.015 0.000 2.610 96 L HA 0.222 4.562 4.340 -0.001 0.000 0.232 96 L C 2.428 179.347 176.870 0.081 0.000 1.149 96 L CA 0.946 55.814 54.840 0.046 0.000 0.872 96 L CB -0.799 41.340 42.059 0.134 0.000 0.992 96 L HN 0.626 nan 8.230 nan 0.000 0.447 97 S N -2.095 113.640 115.700 0.059 0.000 2.562 97 S HA 0.141 4.611 4.470 -0.001 0.000 0.221 97 S C 1.169 175.788 174.600 0.032 0.000 0.975 97 S CA 0.013 58.245 58.200 0.054 0.000 0.918 97 S CB -0.402 62.824 63.200 0.044 0.000 0.772 97 S HN 0.287 nan 8.310 nan 0.000 0.531 98 G N 0.934 109.742 108.800 0.013 0.000 2.353 98 G HA2 0.340 4.300 3.960 -0.001 0.000 0.284 98 G HA3 0.340 4.300 3.960 -0.001 0.000 0.284 98 G C 0.334 175.233 174.900 -0.002 0.000 1.172 98 G CA -0.513 44.584 45.100 -0.005 0.000 0.854 98 G HN 0.347 nan 8.290 nan 0.000 0.485 99 E N 1.901 122.104 120.200 0.005 0.000 2.035 99 E HA -0.222 4.127 4.350 -0.001 0.000 0.204 99 E C 2.464 179.065 176.600 0.002 0.000 1.025 99 E CA 1.990 58.401 56.400 0.018 0.000 0.835 99 E CB 0.004 29.716 29.700 0.019 0.000 0.764 99 E HN 0.509 nan 8.360 nan 0.000 0.457 100 S N 0.300 115.986 115.700 -0.024 0.000 2.356 100 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 100 S C 2.183 176.735 174.600 -0.081 0.000 1.032 100 S CA 1.266 59.438 58.200 -0.046 0.000 1.005 100 S CB -0.265 62.896 63.200 -0.066 0.000 0.867 100 S HN 0.225 nan 8.310 nan 0.000 0.449 101 S N 2.112 117.751 115.700 -0.102 0.000 2.353 101 S HA -0.174 4.296 4.470 -0.001 0.000 0.222 101 S C 1.793 176.298 174.600 -0.158 0.000 1.035 101 S CA 1.474 59.587 58.200 -0.145 0.000 1.025 101 S CB -0.742 62.379 63.200 -0.132 0.000 0.902 101 S HN 0.629 nan 8.310 nan 0.000 0.440 102 N N 0.910 119.555 118.700 -0.091 0.000 2.094 102 N HA -0.137 4.603 4.740 -0.001 0.000 0.191 102 N C 1.845 177.321 175.510 -0.058 0.000 1.023 102 N CA 1.216 54.232 53.050 -0.056 0.000 0.857 102 N CB 0.011 38.550 38.487 0.088 0.000 1.013 102 N HN 0.285 nan 8.380 nan 0.000 0.426 103 R N -0.416 120.073 120.500 -0.020 0.000 2.161 103 R HA 0.096 4.435 4.340 -0.001 0.000 0.213 103 R C 0.442 176.730 176.300 -0.020 0.000 1.055 103 R CA 0.093 56.201 56.100 0.013 0.000 0.996 103 R CB 0.125 30.439 30.300 0.025 0.000 0.901 103 R HN 0.073 nan 8.270 nan 0.000 0.456 107 N N 2.388 121.190 118.700 0.170 0.000 2.482 107 N HA 0.022 4.761 4.740 -0.001 0.000 0.260 107 N C 0.427 175.946 175.510 0.015 0.000 1.236 107 N CA 1.048 54.140 53.050 0.070 0.000 0.938 107 N CB 0.984 39.482 38.487 0.019 0.000 1.128 107 N HN 0.119 nan 8.380 nan 0.000 0.448 108 D N -0.242 120.075 120.400 -0.138 0.000 2.462 108 D HA 0.060 4.699 4.640 -0.001 0.000 0.221 108 D C 0.414 176.202 176.300 -0.852 0.000 1.173 108 D CA -0.190 53.523 54.000 -0.478 0.000 0.831 108 D CB -0.386 40.264 40.800 -0.250 0.000 1.001 108 D HN 0.415 nan 8.370 nan 0.000 0.499 109 R N 0.618 120.840 120.500 -0.462 0.000 2.298 109 R HA 0.382 4.722 4.340 -0.001 0.000 0.310 109 R C -0.344 175.794 176.300 -0.270 0.000 1.068 109 R CA -0.134 55.766 56.100 -0.334 0.000 0.957 109 R CB -0.563 29.663 30.300 -0.123 0.000 1.003 109 R HN 0.223 nan 8.270 nan 0.000 0.454 110 Y N 0.388 120.715 120.300 0.045 0.000 2.526 110 Y HA 0.062 4.612 4.550 -0.001 0.000 0.265 110 Y C 1.746 177.672 175.900 0.043 0.000 1.092 110 Y CA 0.024 58.154 58.100 0.050 0.000 1.277 110 Y CB 0.663 39.153 38.460 0.050 0.000 1.228 110 Y HN 0.827 nan 8.280 nan 0.000 0.507 111 D N -0.027 120.470 120.400 0.161 0.000 2.352 111 D HA -0.001 4.639 4.640 -0.001 0.000 0.232 111 D C -0.151 176.193 176.300 0.073 0.000 1.055 111 D CA 0.571 54.635 54.000 0.106 0.000 0.891 111 D CB -0.250 40.597 40.800 0.078 0.000 0.897 111 D HN 0.078 nan 8.370 nan 0.000 0.529 112 T N 0.830 115.427 114.554 0.072 0.000 2.876 112 T HA 0.319 4.669 4.350 -0.001 0.000 0.289 112 T C -0.334 174.396 174.700 0.050 0.000 1.014 112 T CA -0.841 61.286 62.100 0.045 0.000 0.986 112 T CB 2.173 71.056 68.868 0.026 0.000 1.021 112 T HN -0.039 nan 8.240 nan 0.000 0.458 113 L N 3.398 124.636 121.223 0.026 0.000 2.559 113 L HA 0.139 4.479 4.340 -0.001 0.000 0.274 113 L C 1.394 178.268 176.870 0.006 0.000 1.205 113 L CA 0.283 55.129 54.840 0.010 0.000 0.907 113 L CB -0.089 41.958 42.059 -0.021 0.000 1.153 113 L HN 0.764 nan 8.230 nan 0.000 0.490 114 L N 5.498 126.735 121.223 0.023 0.000 2.079 114 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 114 L C 1.947 178.821 176.870 0.007 0.000 1.081 114 L CA 1.800 56.661 54.840 0.036 0.000 0.752 114 L CB -0.123 41.970 42.059 0.057 0.000 0.896 114 L HN 0.855 nan 8.230 nan 0.000 0.433 115 I N -3.388 117.131 120.570 -0.085 0.000 3.444 115 I HA 0.049 4.219 4.170 -0.001 0.000 0.287 115 I C 1.779 177.685 176.117 -0.350 0.000 1.302 115 I CA 0.857 61.974 61.300 -0.305 0.000 1.368 115 I CB -0.522 37.168 38.000 -0.516 0.000 1.048 115 I HN 0.145 nan 8.210 nan 0.000 0.487 116 A N 1.147 123.887 122.820 -0.135 0.000 2.308 116 A HA 0.274 4.594 4.320 -0.001 0.000 0.217 116 A C 1.062 178.648 177.584 0.002 0.000 1.216 116 A CA -0.408 51.583 52.037 -0.078 0.000 0.864 116 A CB -0.174 18.793 19.000 -0.056 0.000 0.902 116 A HN 0.375 nan 8.150 nan 0.000 0.499 117 R N 1.435 121.959 120.500 0.039 0.000 2.404 117 R HA 0.133 4.472 4.340 -0.001 0.000 0.315 117 R C -1.038 175.320 176.300 0.096 0.000 1.032 117 R CA -0.094 56.043 56.100 0.062 0.000 0.992 117 R CB 0.201 30.539 30.300 0.063 0.000 0.959 117 R HN 0.252 nan 8.270 nan 0.000 0.428 118 D N 4.270 124.707 120.400 0.062 0.000 2.280 118 D HA 0.163 4.803 4.640 -0.001 0.000 0.243 118 D C -1.706 174.619 176.300 0.041 0.000 1.129 118 D CA -2.554 51.484 54.000 0.063 0.000 0.848 118 D CB 1.627 42.454 40.800 0.045 0.000 1.107 118 D HN 0.138 nan 8.370 nan 0.000 0.471 119 P HA -0.134 nan 4.420 nan 0.000 0.215 119 P C 1.398 178.711 177.300 0.022 0.000 1.153 119 P CA 0.921 64.030 63.100 0.014 0.000 0.853 119 P CB 0.263 31.957 31.700 -0.010 0.000 0.788 120 R N -0.044 120.469 120.500 0.022 0.000 2.097 120 R HA -0.198 4.142 4.340 -0.001 0.000 0.236 120 R C 2.386 178.703 176.300 0.028 0.000 1.135 120 R CA 1.680 57.795 56.100 0.025 0.000 0.934 120 R CB -0.796 29.517 30.300 0.021 0.000 0.846 120 R HN 0.100 nan 8.270 nan 0.000 0.431 121 E N 0.766 120.982 120.200 0.025 0.000 2.118 121 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 121 E C 1.949 178.561 176.600 0.019 0.000 0.992 121 E CA 1.332 57.745 56.400 0.022 0.000 0.804 121 E CB -0.102 29.609 29.700 0.019 0.000 0.741 121 E HN 0.418 nan 8.360 nan 0.000 0.458 122 I N 0.502 121.083 120.570 0.019 0.000 2.315 122 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 122 I C 2.745 178.869 176.117 0.011 0.000 1.117 122 I CA 1.015 62.320 61.300 0.009 0.000 1.404 122 I CB -0.188 37.818 38.000 0.010 0.000 1.071 122 I HN 0.024 nan 8.210 nan 0.000 0.419 123 K N 0.897 121.322 120.400 0.041 0.000 2.097 123 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 123 K C 1.909 178.568 176.600 0.098 0.000 1.050 123 K CA 1.234 57.577 56.287 0.092 0.000 0.938 123 K CB 0.055 32.628 32.500 0.122 0.000 0.718 123 K HN 0.225 nan 8.250 nan 0.000 0.442 124 N N 0.906 119.644 118.700 0.064 0.000 2.166 124 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 124 N C 1.616 177.146 175.510 0.033 0.000 1.019 124 N CA 1.296 54.379 53.050 0.056 0.000 0.856 124 N CB -0.329 38.182 38.487 0.039 0.000 0.993 124 N HN 0.279 nan 8.380 nan 0.000 0.426 125 A N 1.207 124.033 122.820 0.009 0.000 1.877 125 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 125 A C 2.332 179.885 177.584 -0.052 0.000 1.186 125 A CA 0.959 52.990 52.037 -0.010 0.000 0.620 125 A CB -0.663 18.328 19.000 -0.014 0.000 0.822 125 A HN 0.208 nan 8.150 nan 0.000 0.443 126 I N -0.522 119.976 120.570 -0.121 0.000 2.142 126 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 126 I C 2.514 178.464 176.117 -0.278 0.000 1.078 126 I CA 1.746 62.846 61.300 -0.332 0.000 1.343 126 I CB -0.544 37.081 38.000 -0.625 0.000 1.046 126 I HN 0.403 nan 8.210 nan 0.000 0.405 127 E N 0.803 120.999 120.200 -0.007 0.000 2.070 127 E HA -0.330 4.020 4.350 -0.001 0.000 0.197 127 E C 2.157 178.808 176.600 0.086 0.000 1.004 127 E CA 1.804 58.314 56.400 0.183 0.000 0.805 127 E CB -0.140 29.687 29.700 0.213 0.000 0.744 127 E HN 0.366 nan 8.360 nan 0.000 0.451 128 K N 0.582 121.013 120.400 0.052 0.000 2.057 128 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 128 K C 2.317 178.963 176.600 0.077 0.000 1.050 128 K CA 1.551 57.872 56.287 0.056 0.000 0.935 128 K CB -0.205 32.319 32.500 0.041 0.000 0.715 128 K HN -0.021 nan 8.250 nan 0.000 0.439 129 S N -0.088 115.648 115.700 0.060 0.000 2.365 129 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 129 S C 1.909 176.664 174.600 0.258 0.000 1.039 129 S CA 1.588 59.880 58.200 0.154 0.000 1.033 129 S CB -0.357 62.891 63.200 0.080 0.000 0.887 129 S HN 0.243 nan 8.310 nan 0.000 0.447 130 V N 1.582 121.524 119.914 0.046 0.000 2.295 130 V HA -0.133 3.987 4.120 -0.001 0.000 0.246 130 V C 3.004 179.232 176.094 0.223 0.000 1.049 130 V CA 2.259 64.609 62.300 0.083 0.000 1.024 130 V CB -1.415 30.399 31.823 -0.015 0.000 0.648 130 V HN 0.872 nan 8.190 nan 0.000 0.447 131 T N -1.840 112.810 114.554 0.160 0.000 2.881 131 T HA -0.238 4.112 4.350 -0.001 0.000 0.270 131 T C 1.537 176.320 174.700 0.139 0.000 1.068 131 T CA 1.780 63.962 62.100 0.137 0.000 1.131 131 T CB -0.501 68.422 68.868 0.092 0.000 0.871 131 T HN 0.418 nan 8.240 nan 0.000 0.479 132 D N 0.529 121.022 120.400 0.154 0.000 2.182 132 D HA -0.023 4.616 4.640 -0.001 0.000 0.201 132 D C 1.179 177.472 176.300 -0.013 0.000 0.986 132 D CA 0.933 54.967 54.000 0.056 0.000 0.847 132 D CB -0.463 40.354 40.800 0.028 0.000 0.942 132 D HN 0.568 nan 8.370 nan 0.000 0.467 133 F N -0.519 119.488 119.950 0.095 0.000 2.773 133 F HA 0.243 4.770 4.527 -0.001 0.000 0.304 133 F C 1.670 177.515 175.800 0.076 0.000 1.129 133 F CA 0.224 58.281 58.000 0.095 0.000 1.378 133 F CB 0.351 39.448 39.000 0.163 0.000 1.095 133 F HN -0.032 nan 8.300 nan 0.000 0.565 134 G N 0.672 109.589 108.800 0.195 0.000 2.225 134 G HA2 0.101 4.060 3.960 -0.001 0.000 0.264 134 G HA3 0.101 4.060 3.960 -0.001 0.000 0.264 134 G C 0.519 175.508 174.900 0.150 0.000 1.060 134 G CA 0.078 45.260 45.100 0.136 0.000 0.833 134 G HN 1.110 nan 8.290 nan 0.000 0.498 135 G N -2.175 106.733 108.800 0.181 0.000 2.541 135 G HA2 0.197 4.157 3.960 -0.001 0.000 0.686 135 G HA3 0.197 4.157 3.960 -0.001 0.000 0.686 135 G C 0.482 175.481 174.900 0.165 0.000 1.286 135 G CA 0.031 45.220 45.100 0.148 0.000 0.894 135 G HN 1.526 nan 8.290 nan 0.000 0.575 136 L N 0.258 121.559 121.223 0.129 0.000 1.994 136 L HA 0.097 4.436 4.340 -0.001 0.000 0.208 136 L C 2.784 179.731 176.870 0.128 0.000 1.071 136 L CA 3.042 57.957 54.840 0.124 0.000 0.745 136 L CB -0.623 41.504 42.059 0.113 0.000 0.892 136 L HN 0.703 nan 8.230 nan 0.000 0.431 137 E N -0.196 120.064 120.200 0.100 0.000 2.118 137 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 137 E C 1.980 178.630 176.600 0.085 0.000 0.992 137 E CA 1.191 57.639 56.400 0.080 0.000 0.804 137 E CB -0.559 29.177 29.700 0.061 0.000 0.741 137 E HN 0.560 nan 8.360 nan 0.000 0.458 138 N N 0.512 119.280 118.700 0.113 0.000 2.084 138 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 138 N C 1.707 177.263 175.510 0.077 0.000 1.030 138 N CA 0.855 53.981 53.050 0.126 0.000 0.849 138 N CB -0.721 37.883 38.487 0.196 0.000 1.012 138 N HN 0.257 nan 8.380 nan 0.000 0.423 139 Y N 1.922 122.166 120.300 -0.093 0.000 2.053 139 Y HA -0.260 4.289 4.550 -0.001 0.000 0.277 139 Y C 2.160 177.906 175.900 -0.256 0.000 1.159 139 Y CA 1.894 59.756 58.100 -0.396 0.000 1.125 139 Y CB -0.091 38.135 38.460 -0.389 0.000 0.969 139 Y HN -0.027 nan 8.280 nan 0.000 0.492 140 K N -0.250 120.219 120.400 0.116 0.000 2.034 140 K HA -0.327 3.993 4.320 -0.001 0.000 0.214 140 K C 2.048 178.625 176.600 -0.037 0.000 1.051 140 K CA 2.114 58.433 56.287 0.053 0.000 0.931 140 K CB -0.343 32.200 32.500 0.071 0.000 0.715 140 K HN 0.275 nan 8.250 nan 0.000 0.446 141 E N 0.922 121.109 120.200 -0.022 0.000 2.058 141 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 141 E C 1.815 178.380 176.600 -0.060 0.000 0.997 141 E CA 1.250 57.636 56.400 -0.022 0.000 0.801 141 E CB -0.061 29.645 29.700 0.010 0.000 0.746 141 E HN 0.226 nan 8.360 nan 0.000 0.450 142 L N -0.448 120.707 121.223 -0.113 0.000 2.270 142 L HA -0.004 4.336 4.340 -0.001 0.000 0.210 142 L C 1.835 178.585 176.870 -0.201 0.000 1.104 142 L CA 1.406 56.172 54.840 -0.122 0.000 0.804 142 L CB -0.155 41.870 42.059 -0.057 0.000 0.937 142 L HN 0.244 nan 8.230 nan 0.000 0.450 143 T N -3.659 110.705 114.554 -0.317 0.000 3.186 143 T HA 0.308 4.658 4.350 -0.001 0.000 0.257 143 T C 1.158 175.775 174.700 -0.139 0.000 1.029 143 T CA 0.200 62.126 62.100 -0.289 0.000 0.916 143 T CB 0.383 68.949 68.868 -0.503 0.000 1.041 143 T HN 0.352 nan 8.240 nan 0.000 0.562 144 G N 0.548 109.290 108.800 -0.096 0.000 2.272 144 G HA2 0.173 4.133 3.960 -0.001 0.000 0.280 144 G HA3 0.173 4.133 3.960 -0.001 0.000 0.280 144 G C 0.990 175.875 174.900 -0.026 0.000 1.067 144 G CA 0.170 45.241 45.100 -0.048 0.000 0.902 144 G HN 1.788 nan 8.290 nan 0.000 0.500 145 G N -2.037 106.753 108.800 -0.017 0.000 2.176 145 G HA2 0.213 4.173 3.960 -0.001 0.000 0.232 145 G HA3 0.213 4.173 3.960 -0.001 0.000 0.232 145 G C 0.810 175.731 174.900 0.034 0.000 0.986 145 G CA 1.041 46.147 45.100 0.011 0.000 0.643 145 G HN 2.322 nan 8.290 nan 0.000 0.522 146 A N 0.723 123.566 122.820 0.038 0.000 2.438 146 A HA 0.489 4.809 4.320 -0.001 0.000 0.280 146 A C 0.245 177.912 177.584 0.138 0.000 1.160 146 A CA 0.672 52.757 52.037 0.080 0.000 0.821 146 A CB 0.246 19.292 19.000 0.077 0.000 1.101 146 A HN 0.405 nan 8.150 nan 0.000 0.515 147 D N 4.460 124.909 120.400 0.082 0.000 2.365 147 D HA 0.258 4.898 4.640 -0.001 0.000 0.237 147 D C -1.330 174.968 176.300 -0.003 0.000 1.190 147 D CA -1.937 52.100 54.000 0.062 0.000 0.867 147 D CB 1.130 41.981 40.800 0.085 0.000 1.050 147 D HN 0.282 nan 8.370 nan 0.000 0.491 148 P HA -0.017 nan 4.420 nan 0.000 0.237 148 P C 0.865 177.966 177.300 -0.332 0.000 1.178 148 P CA 0.300 63.213 63.100 -0.311 0.000 0.766 148 P CB 0.032 31.319 31.700 -0.689 0.000 0.876 149 F N 0.443 120.339 119.950 -0.089 0.000 2.789 149 F HA 0.273 4.800 4.527 -0.000 0.000 0.300 149 F C 1.707 177.497 175.800 -0.017 0.000 1.132 149 F CA -0.315 57.653 58.000 -0.053 0.000 1.404 149 F CB -0.708 38.257 39.000 -0.058 0.000 1.114 149 F HN -0.135 nan 8.300 nan 0.000 0.584 150 A N 0.900 123.801 122.820 0.135 0.000 2.425 150 A HA 0.422 4.741 4.320 -0.001 0.000 0.242 150 A C 0.454 178.094 177.584 0.094 0.000 1.077 150 A CA -0.467 51.631 52.037 0.102 0.000 0.781 150 A CB 0.058 19.103 19.000 0.074 0.000 1.020 150 A HN 0.227 nan 8.150 nan 0.000 0.494 154 P HA 0.423 nan 4.420 nan 0.000 0.276 154 P C 1.044 178.155 177.300 -0.316 0.000 1.230 154 P CA -0.461 62.297 63.100 -0.569 0.000 0.776 154 P CB 0.947 31.991 31.700 -1.092 0.000 0.888 158 L N 2.663 123.915 121.223 0.048 0.000 1.994 158 L HA 0.039 4.379 4.340 -0.001 0.000 0.208 158 L C 3.132 180.097 176.870 0.158 0.000 1.071 158 L CA 3.288 58.207 54.840 0.132 0.000 0.745 158 L CB -0.641 41.460 42.059 0.070 0.000 0.892 158 L HN 0.439 nan 8.230 nan 0.000 0.431 159 S N -0.550 115.139 115.700 -0.019 0.000 2.353 159 S HA -0.205 4.264 4.470 -0.001 0.000 0.222 159 S C 2.144 176.862 174.600 0.197 0.000 1.035 159 S CA 1.111 59.339 58.200 0.047 0.000 1.025 159 S CB -1.241 61.865 63.200 -0.157 0.000 0.902 159 S HN 0.501 nan 8.310 nan 0.000 0.440 160 A N 3.301 126.168 122.820 0.077 0.000 1.865 160 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 160 A C 2.197 179.837 177.584 0.094 0.000 1.191 160 A CA 1.865 53.940 52.037 0.064 0.000 0.623 160 A CB -1.114 17.864 19.000 -0.036 0.000 0.826 160 A HN 0.577 nan 8.150 nan 0.000 0.444 161 N N 0.496 119.213 118.700 0.028 0.000 2.149 161 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 161 N C 1.452 177.032 175.510 0.117 0.000 1.019 161 N CA 1.415 54.421 53.050 -0.074 0.000 0.857 161 N CB -0.538 37.722 38.487 -0.378 0.000 0.997 161 N HN 0.520 nan 8.380 nan 0.000 0.426 162 N N 0.866 119.730 118.700 0.273 0.000 2.207 162 N HA 0.072 4.812 4.740 -0.001 0.000 0.182 162 N C 1.931 177.585 175.510 0.240 0.000 1.020 162 N CA 0.365 53.605 53.050 0.317 0.000 0.858 162 N CB -0.002 38.747 38.487 0.437 0.000 0.991 162 N HN 0.257 nan 8.380 nan 0.000 0.427 163 I N 0.345 121.079 120.570 0.273 0.000 2.315 163 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 163 I C 2.116 178.293 176.117 0.100 0.000 1.117 163 I CA 0.699 62.112 61.300 0.188 0.000 1.404 163 I CB -0.247 37.885 38.000 0.219 0.000 1.071 163 I HN -0.021 nan 8.210 nan 0.000 0.419 164 F N 2.121 122.065 119.950 -0.010 0.000 2.069 164 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 164 F C 2.498 178.251 175.800 -0.078 0.000 1.113 164 F CA 1.891 59.850 58.000 -0.069 0.000 1.214 164 F CB -0.163 38.795 39.000 -0.070 0.000 0.978 164 F HN -0.157 nan 8.300 nan 0.000 0.474 165 K N -0.059 120.456 120.400 0.193 0.000 2.032 165 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 165 K C 0.974 177.575 176.600 0.002 0.000 1.048 165 K CA 0.862 57.208 56.287 0.099 0.000 0.927 165 K CB -0.659 31.937 32.500 0.160 0.000 0.712 165 K HN 0.171 nan 8.250 nan 0.000 0.441 169 E N 1.793 121.918 120.200 -0.125 0.000 2.376 169 E HA 0.449 4.799 4.350 -0.001 0.000 0.266 169 E C 0.498 177.087 176.600 -0.019 0.000 1.009 169 E CA -0.053 56.313 56.400 -0.057 0.000 0.902 169 E CB 1.564 31.247 29.700 -0.029 0.000 0.972 169 E HN 0.325 nan 8.360 nan 0.000 0.439 170 K N 1.723 122.119 120.400 -0.007 0.000 2.758 170 K HA -0.020 4.300 4.320 -0.001 0.000 0.247 170 K C 0.558 177.149 176.600 -0.014 0.000 1.155 170 K CA 0.706 56.993 56.287 -0.000 0.000 1.011 170 K CB 0.497 33.008 32.500 0.018 0.000 1.633 170 K HN 0.482 nan 8.250 nan 0.000 0.438 171 D N -0.399 119.998 120.400 -0.005 0.000 2.520 171 D HA 0.133 4.773 4.640 -0.001 0.000 0.223 171 D C -0.732 175.568 176.300 -0.002 0.000 1.186 171 D CA -0.130 53.863 54.000 -0.012 0.000 0.821 171 D CB 0.617 41.411 40.800 -0.009 0.000 1.072 171 D HN 0.006 nan 8.370 nan 0.000 0.518 172 V N 1.545 121.465 119.914 0.010 0.000 2.531 172 V HA 0.397 4.517 4.120 -0.001 0.000 0.301 172 V C -2.460 173.650 176.094 0.028 0.000 1.034 172 V CA -1.905 60.408 62.300 0.023 0.000 0.865 172 V CB 2.242 34.087 31.823 0.037 0.000 0.995 172 V HN -0.155 nan 8.190 nan 0.000 0.424 173 P HA 0.167 nan 4.420 nan 0.000 0.262 173 P C -0.655 176.683 177.300 0.064 0.000 1.182 173 P CA 0.471 63.601 63.100 0.050 0.000 0.761 173 P CB 0.302 32.035 31.700 0.055 0.000 0.795 174 I N 2.921 123.534 120.570 0.073 0.000 2.405 174 I HA 0.170 4.340 4.170 -0.001 0.000 0.280 174 I C 0.208 176.395 176.117 0.118 0.000 1.027 174 I CA -0.579 60.777 61.300 0.092 0.000 1.161 174 I CB 1.152 39.182 38.000 0.049 0.000 1.300 174 I HN 0.172 nan 8.210 nan 0.000 0.463 175 D N 9.474 129.933 120.400 0.098 0.000 2.352 175 D HA 0.183 4.823 4.640 -0.001 0.000 0.245 175 D C -1.543 174.740 176.300 -0.028 0.000 1.224 175 D CA -2.184 51.859 54.000 0.072 0.000 0.879 175 D CB 1.511 42.372 40.800 0.101 0.000 1.057 175 D HN 0.207 nan 8.370 nan 0.000 0.491 176 P HA -0.066 nan 4.420 nan 0.000 0.222 176 P C 0.958 178.138 177.300 -0.198 0.000 1.153 176 P CA 0.856 63.745 63.100 -0.353 0.000 0.798 176 P CB -0.167 31.201 31.700 -0.553 0.000 0.796 177 T N -3.908 110.526 114.554 -0.199 0.000 3.439 177 T HA 0.142 4.492 4.350 -0.001 0.000 0.251 177 T C 1.120 175.826 174.700 0.010 0.000 1.108 177 T CA 0.640 62.687 62.100 -0.087 0.000 0.982 177 T CB -0.945 67.868 68.868 -0.092 0.000 1.024 177 T HN 0.136 nan 8.240 nan 0.000 0.573 178 S N 0.295 116.021 115.700 0.043 0.000 2.800 178 S HA 0.286 4.756 4.470 -0.001 0.000 0.266 178 S C 0.354 174.993 174.600 0.066 0.000 1.029 178 S CA -0.712 57.521 58.200 0.056 0.000 1.302 178 S CB -0.333 62.898 63.200 0.051 0.000 1.212 178 S HN 0.676 nan 8.310 nan 0.000 0.683 179 I N 0.479 121.083 120.570 0.056 0.000 2.713 179 I HA 0.575 4.745 4.170 -0.001 0.000 0.300 179 I C -0.150 175.984 176.117 0.027 0.000 1.009 179 I CA -0.805 60.496 61.300 0.002 0.000 1.305 179 I CB 0.547 38.494 38.000 -0.089 0.000 1.430 179 I HN 0.015 nan 8.210 nan 0.000 0.546 180 E N 3.447 123.641 120.200 -0.009 0.000 2.328 180 E HA 0.140 4.490 4.350 -0.001 0.000 0.265 180 E C -1.514 175.037 176.600 -0.082 0.000 1.057 180 E CA 0.158 56.561 56.400 0.004 0.000 0.916 180 E CB 0.364 30.055 29.700 -0.014 0.000 0.993 180 E HN 0.440 nan 8.360 nan 0.000 0.446 181 Y N 2.470 122.688 120.300 -0.136 0.000 2.320 181 Y HA 0.226 4.776 4.550 -0.001 0.000 0.334 181 Y C 0.425 176.152 175.900 -0.289 0.000 1.055 181 Y CA -0.836 57.138 58.100 -0.210 0.000 1.143 181 Y CB 0.858 39.201 38.460 -0.195 0.000 1.193 181 Y HN 0.320 nan 8.280 nan 0.000 0.477 182 L N 2.610 123.611 121.223 -0.369 0.000 2.436 182 L HA 0.209 4.549 4.340 -0.001 0.000 0.265 182 L C 0.930 177.500 176.870 -0.500 0.000 1.168 182 L CA 0.410 54.953 54.840 -0.495 0.000 0.815 182 L CB 0.908 42.505 42.059 -0.770 0.000 1.109 182 L HN 0.796 nan 8.230 nan 0.000 0.462 183 E N 0.136 120.156 120.200 -0.300 0.000 2.640 183 E HA 0.046 4.396 4.350 -0.001 0.000 0.197 183 E C 0.667 177.213 176.600 -0.091 0.000 0.925 183 E CA -0.025 56.267 56.400 -0.179 0.000 1.604 183 E CB 0.513 30.151 29.700 -0.103 0.000 1.769 183 E HN 0.712 nan 8.360 nan 0.000 0.965 184 N N 0.570 119.217 118.700 -0.088 0.000 2.515 184 N HA -0.023 4.717 4.740 -0.001 0.000 0.191 184 N C -0.168 175.341 175.510 -0.002 0.000 1.182 184 N CA 0.592 53.622 53.050 -0.033 0.000 0.879 184 N CB 0.814 39.281 38.487 -0.033 0.000 0.984 184 N HN -0.063 nan 8.380 nan 0.000 0.453 185 T N -0.153 114.404 114.554 0.005 0.000 2.912 185 T HA 0.223 4.572 4.350 -0.001 0.000 0.299 185 T C -0.222 174.613 174.700 0.225 0.000 1.052 185 T CA -0.664 61.489 62.100 0.088 0.000 0.996 185 T CB 1.613 70.526 68.868 0.075 0.000 1.070 185 T HN 0.121 nan 8.240 nan 0.000 0.465 186 S N 3.322 119.154 115.700 0.221 0.000 2.624 186 S HA 0.336 4.805 4.470 -0.001 0.000 0.263 186 S C 1.094 175.901 174.600 0.345 0.000 1.287 186 S CA -0.463 57.897 58.200 0.267 0.000 0.990 186 S CB 0.325 63.624 63.200 0.165 0.000 0.950 186 S HN 0.628 nan 8.310 nan 0.000 0.561 187 F N 1.645 121.633 119.950 0.064 0.000 2.128 187 F HA 0.143 4.670 4.527 -0.001 0.000 0.295 187 F C 2.491 178.274 175.800 -0.028 0.000 1.100 187 F CA 1.305 59.231 58.000 -0.124 0.000 1.260 187 F CB -1.269 37.578 39.000 -0.254 0.000 1.009 187 F HN 0.759 nan 8.300 nan 0.000 0.476 188 A N 0.277 123.034 122.820 -0.105 0.000 1.892 188 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 188 A C 2.143 179.629 177.584 -0.163 0.000 1.188 188 A CA 2.104 54.025 52.037 -0.193 0.000 0.631 188 A CB -1.070 17.897 19.000 -0.054 0.000 0.822 188 A HN 0.546 nan 8.150 nan 0.000 0.447 189 E N -1.756 118.421 120.200 -0.038 0.000 2.118 189 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 189 E C 2.002 178.600 176.600 -0.003 0.000 0.992 189 E CA 1.470 57.868 56.400 -0.004 0.000 0.804 189 E CB -0.251 29.482 29.700 0.056 0.000 0.741 189 E HN 0.843 nan 8.360 nan 0.000 0.458 190 H N 0.199 119.220 119.070 -0.081 0.000 2.299 190 H HA -0.068 4.487 4.556 -0.001 0.000 0.302 190 H C 1.967 177.160 175.328 -0.225 0.000 1.078 190 H CA 1.564 57.565 56.048 -0.079 0.000 1.323 190 H CB -0.201 29.625 29.762 0.107 0.000 1.381 190 H HN -0.055 nan 8.280 nan 0.000 0.498 191 V N 1.034 120.694 119.914 -0.423 0.000 2.380 191 V HA -0.303 3.817 4.120 -0.001 0.000 0.251 191 V C 1.985 177.859 176.094 -0.366 0.000 1.063 191 V CA 2.094 64.098 62.300 -0.492 0.000 1.055 191 V CB -0.652 30.817 31.823 -0.590 0.000 0.657 191 V HN 0.485 nan 8.190 nan 0.000 0.455 192 N N 0.468 119.003 118.700 -0.275 0.000 2.364 192 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 192 N C 1.932 177.329 175.510 -0.188 0.000 1.022 192 N CA 1.723 54.657 53.050 -0.192 0.000 0.883 192 N CB -0.423 37.986 38.487 -0.131 0.000 0.965 192 N HN 0.771 nan 8.380 nan 0.000 0.438 193 T N -2.316 112.091 114.554 -0.245 0.000 3.067 193 T HA 0.132 4.482 4.350 -0.001 0.000 0.261 193 T C 0.756 175.296 174.700 -0.267 0.000 1.110 193 T CA 0.061 62.029 62.100 -0.221 0.000 1.113 193 T CB -0.155 68.587 68.868 -0.210 0.000 0.917 193 T HN -0.023 nan 8.240 nan 0.000 0.499 194 L N 2.183 123.172 121.223 -0.391 0.000 2.371 194 L HA 0.372 4.711 4.340 -0.001 0.000 0.272 194 L C 0.490 177.263 176.870 -0.161 0.000 1.124 194 L CA -0.777 53.791 54.840 -0.454 0.000 0.816 194 L CB 0.566 42.103 42.059 -0.869 0.000 1.129 194 L HN 0.231 nan 8.230 nan 0.000 0.448 195 D N 1.141 121.570 120.400 0.049 0.000 2.390 195 D HA -0.014 4.626 4.640 -0.001 0.000 0.249 195 D C 1.027 177.377 176.300 0.085 0.000 1.144 195 D CA -0.030 54.033 54.000 0.104 0.000 0.880 195 D CB 1.490 42.391 40.800 0.169 0.000 1.182 195 D HN 0.655 nan 8.370 nan 0.000 0.451 196 S N 3.035 118.697 115.700 -0.064 0.000 2.481 196 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 196 S C 1.204 175.639 174.600 -0.276 0.000 0.996 196 S CA 0.817 58.894 58.200 -0.205 0.000 0.942 196 S CB -0.322 62.685 63.200 -0.321 0.000 0.768 196 S HN 0.610 nan 8.310 nan 0.000 0.520 197 H N 0.844 119.916 119.070 0.003 0.000 2.548 197 H HA 0.389 4.944 4.556 -0.001 0.000 0.265 197 H C 0.477 175.773 175.328 -0.053 0.000 0.969 197 H CA 0.262 56.297 56.048 -0.022 0.000 1.155 197 H CB 0.222 29.971 29.762 -0.021 0.000 1.394 197 H HN 0.349 nan 8.280 nan 0.000 0.570 198 K N 1.271 121.692 120.400 0.035 0.000 2.123 198 K HA 0.259 4.578 4.320 -0.001 0.000 0.248 198 K C -0.352 176.125 176.600 -0.206 0.000 0.969 198 K CA -0.929 55.280 56.287 -0.131 0.000 0.882 198 K CB 1.277 33.641 32.500 -0.226 0.000 1.080 198 K HN 0.127 nan 8.250 nan 0.000 0.441 199 N N 1.341 119.764 118.700 -0.462 0.000 2.443 199 N HA 0.334 5.073 4.740 -0.001 0.000 0.295 199 N C -1.064 174.065 175.510 -0.634 0.000 1.076 199 N CA -0.244 52.477 53.050 -0.549 0.000 0.919 199 N CB 0.982 38.810 38.487 -1.098 0.000 1.176 199 N HN 0.394 nan 8.380 nan 0.000 0.487 200 Y N -0.672 119.591 120.300 -0.061 0.000 2.545 200 Y HA 0.486 5.036 4.550 -0.001 0.000 0.348 200 Y C -0.158 175.957 175.900 0.358 0.000 1.002 200 Y CA -1.010 57.184 58.100 0.156 0.000 1.039 200 Y CB 2.033 40.554 38.460 0.101 0.000 1.271 200 Y HN 0.160 nan 8.280 nan 0.000 0.467 201 V N 3.172 123.373 119.914 0.480 0.000 2.680 201 V HA 0.775 4.894 4.120 -0.001 0.000 0.309 201 V C -1.549 174.753 176.094 0.346 0.000 1.052 201 V CA -0.688 61.786 62.300 0.291 0.000 0.908 201 V CB 1.889 33.698 31.823 -0.024 0.000 1.001 201 V HN 0.554 nan 8.190 nan 0.000 0.431 202 V N 7.539 127.628 119.914 0.293 0.000 2.487 202 V HA 0.498 4.618 4.120 -0.001 0.000 0.298 202 V C -0.104 176.082 176.094 0.152 0.000 1.028 202 V CA -0.508 61.954 62.300 0.269 0.000 0.860 202 V CB 1.633 33.582 31.823 0.211 0.000 0.991 202 V HN 0.818 nan 8.190 nan 0.000 0.427 203 I N 5.540 126.187 120.570 0.129 0.000 2.365 203 I HA 0.545 4.714 4.170 -0.001 0.000 0.291 203 I C -0.706 175.370 176.117 -0.068 0.000 1.004 203 I CA -0.093 61.178 61.300 -0.047 0.000 1.311 203 I CB 1.240 39.103 38.000 -0.228 0.000 1.401 203 I HN 0.397 nan 8.210 nan 0.000 0.491 204 V N 7.027 126.773 119.914 -0.280 0.000 2.448 204 V HA 0.365 4.484 4.120 -0.001 0.000 0.295 204 V C -0.276 175.669 176.094 -0.248 0.000 1.025 204 V CA -0.762 61.339 62.300 -0.331 0.000 0.859 204 V CB 1.498 32.759 31.823 -0.936 0.000 0.988 204 V HN 0.702 nan 8.190 nan 0.000 0.431 205 N N 3.381 122.033 118.700 -0.081 0.000 2.609 205 N HA 0.135 4.875 4.740 -0.001 0.000 0.234 205 N C -0.729 174.757 175.510 -0.040 0.000 1.001 205 N CA -0.273 52.712 53.050 -0.109 0.000 0.926 205 N CB 0.869 39.228 38.487 -0.213 0.000 1.130 205 N HN 0.677 nan 8.380 nan 0.000 0.510 206 D N 2.255 122.667 120.400 0.021 0.000 2.422 206 D HA 0.194 4.834 4.640 -0.001 0.000 0.227 206 D C 1.148 177.496 176.300 0.080 0.000 1.190 206 D CA -0.249 53.804 54.000 0.089 0.000 0.905 206 D CB 0.581 41.506 40.800 0.208 0.000 1.034 206 D HN 0.738 nan 8.370 nan 0.000 0.507 207 G N 3.607 112.439 108.800 0.053 0.000 2.509 207 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 207 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 207 G C 1.598 176.557 174.900 0.099 0.000 1.124 207 G CA 0.282 45.414 45.100 0.053 0.000 0.776 207 G HN 0.366 nan 8.290 nan 0.000 0.547 208 R N -0.488 120.081 120.500 0.115 0.000 2.075 208 R HA 0.178 4.517 4.340 -0.001 0.000 0.226 208 R C 2.120 178.499 176.300 0.131 0.000 1.114 208 R CA 0.477 56.665 56.100 0.148 0.000 0.972 208 R CB -0.561 29.846 30.300 0.180 0.000 0.869 208 R HN 0.253 nan 8.270 nan 0.000 0.437 209 L N -0.665 120.625 121.223 0.111 0.000 2.341 209 L HA 0.274 4.614 4.340 -0.001 0.000 0.214 209 L C 0.936 177.866 176.870 0.100 0.000 1.115 209 L CA 1.279 56.168 54.840 0.081 0.000 0.820 209 L CB -0.552 41.551 42.059 0.074 0.000 0.944 209 L HN 0.478 nan 8.230 nan 0.000 0.452 210 G N -0.364 108.513 108.800 0.128 0.000 2.298 210 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.287 210 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.287 210 G C -0.081 174.914 174.900 0.158 0.000 1.075 210 G CA 0.559 45.731 45.100 0.120 0.000 0.960 210 G HN 0.513 nan 8.290 nan 0.000 0.502 211 H N -0.668 118.426 119.070 0.039 0.000 2.877 211 H HA 0.582 5.138 4.556 -0.001 0.000 0.347 211 H C -0.219 175.177 175.328 0.114 0.000 1.042 211 H CA -0.797 55.284 56.048 0.055 0.000 1.276 211 H CB 1.114 30.895 29.762 0.031 0.000 1.681 211 H HN 0.197 nan 8.280 nan 0.000 0.521 212 K N 4.685 124.871 120.400 -0.356 0.000 2.143 212 K HA 0.459 4.779 4.320 -0.001 0.000 0.272 212 K C -0.964 175.368 176.600 -0.447 0.000 1.001 212 K CA -0.561 55.532 56.287 -0.323 0.000 0.915 212 K CB 1.332 33.709 32.500 -0.205 0.000 1.047 212 K HN 0.503 nan 8.250 nan 0.000 0.458 213 F N -0.779 118.937 119.950 -0.389 0.000 2.877 213 F HA 0.533 5.060 4.527 -0.001 0.000 0.319 213 F C -2.016 173.719 175.800 -0.108 0.000 1.174 213 F CA -1.452 56.380 58.000 -0.279 0.000 0.903 213 F CB 0.948 39.779 39.000 -0.282 0.000 1.357 213 F HN 0.168 nan 8.300 nan 0.000 0.472 214 L N 2.309 123.564 121.223 0.054 0.000 2.362 214 L HA 0.637 4.976 4.340 -0.001 0.000 0.271 214 L C -1.018 175.934 176.870 0.135 0.000 1.002 214 L CA -0.889 53.966 54.840 0.026 0.000 0.818 214 L CB 2.249 44.371 42.059 0.104 0.000 1.298 214 L HN 0.554 nan 8.230 nan 0.000 0.420 215 I N 1.652 122.268 120.570 0.077 0.000 2.355 215 I HA 0.253 4.423 4.170 -0.001 0.000 0.288 215 I C -0.688 175.553 176.117 0.206 0.000 0.999 215 I CA -0.382 61.013 61.300 0.158 0.000 1.163 215 I CB 1.680 39.729 38.000 0.082 0.000 1.316 215 I HN 0.490 nan 8.210 nan 0.000 0.454 216 D N 7.523 128.076 120.400 0.256 0.000 2.249 216 D HA 0.405 5.044 4.640 -0.001 0.000 0.246 216 D C -0.651 175.846 176.300 0.327 0.000 1.114 216 D CA -0.111 54.060 54.000 0.285 0.000 0.854 216 D CB 1.236 42.201 40.800 0.274 0.000 1.132 216 D HN 0.380 nan 8.370 nan 0.000 0.461 217 L N 5.796 127.219 121.223 0.333 0.000 2.502 217 L HA 0.353 4.693 4.340 -0.001 0.000 0.247 217 L C -2.245 174.751 176.870 0.211 0.000 1.180 217 L CA -1.763 53.230 54.840 0.255 0.000 0.956 217 L CB 1.324 43.523 42.059 0.232 0.000 1.282 217 L HN 0.137 nan 8.230 nan 0.000 0.470 218 P HA 0.135 nan 4.420 nan 0.000 0.272 218 P C 0.058 177.363 177.300 0.008 0.000 1.223 218 P CA -0.079 63.062 63.100 0.070 0.000 0.784 218 P CB 0.913 32.672 31.700 0.099 0.000 0.923 225 R N 1.329 121.792 120.500 -0.061 0.000 2.640 225 R HA 0.438 4.777 4.340 -0.001 0.000 0.270 225 R C 0.211 176.474 176.300 -0.062 0.000 1.024 225 R CA 0.873 56.937 56.100 -0.059 0.000 1.085 225 R CB 0.544 30.802 30.300 -0.070 0.000 0.963 225 R HN 0.486 nan 8.270 nan 0.000 0.426 226 T N -0.944 113.569 114.554 -0.069 0.000 2.863 226 T HA 0.712 5.061 4.350 -0.001 0.000 0.285 226 T C -0.663 173.916 174.700 -0.201 0.000 1.009 226 T CA -0.982 61.026 62.100 -0.153 0.000 0.989 226 T CB 2.136 70.892 68.868 -0.185 0.000 1.004 226 T HN 0.590 nan 8.240 nan 0.000 0.455 227 A N 2.189 124.838 122.820 -0.285 0.000 2.365 227 A HA 0.814 5.133 4.320 -0.001 0.000 0.318 227 A C -1.640 175.738 177.584 -0.344 0.000 1.091 227 A CA -0.941 50.996 52.037 -0.167 0.000 0.763 227 A CB 0.958 19.977 19.000 0.032 0.000 1.248 227 A HN 0.830 nan 8.150 nan 0.000 0.442 228 Y N 1.222 121.614 120.300 0.153 0.000 2.499 228 Y HA 0.570 5.120 4.550 -0.001 0.000 0.347 228 Y C -0.033 176.007 175.900 0.234 0.000 0.987 228 Y CA -1.053 57.152 58.100 0.175 0.000 1.044 228 Y CB 1.669 40.220 38.460 0.153 0.000 1.245 228 Y HN 0.420 nan 8.280 nan 0.000 0.461 229 I N 4.137 125.002 120.570 0.492 0.000 2.392 229 I HA 0.388 4.558 4.170 -0.001 0.000 0.295 229 I C -0.342 176.139 176.117 0.606 0.000 0.985 229 I CA -0.990 60.605 61.300 0.492 0.000 1.221 229 I CB 1.183 39.455 38.000 0.452 0.000 1.366 229 I HN 0.526 nan 8.210 nan 0.000 0.467 230 I N 6.257 127.045 120.570 0.363 0.000 2.447 230 I HA 0.363 4.533 4.170 -0.001 0.000 0.287 230 I C -0.457 175.696 176.117 0.060 0.000 1.023 230 I CA -0.445 61.024 61.300 0.281 0.000 1.083 230 I CB 1.688 39.829 38.000 0.235 0.000 1.245 230 I HN 0.639 nan 8.210 nan 0.000 0.434 231 Q N 4.553 124.244 119.800 -0.182 0.000 2.575 231 Q HA 0.764 5.104 4.340 -0.001 0.000 0.290 231 Q C -1.467 174.431 176.000 -0.169 0.000 0.963 231 Q CA -0.969 54.707 55.803 -0.212 0.000 0.783 231 Q CB 2.322 30.842 28.738 -0.363 0.000 1.467 231 Q HN 0.578 nan 8.270 nan 0.000 0.402 232 S N 0.028 115.679 115.700 -0.082 0.000 2.627 232 S HA 0.801 5.271 4.470 -0.001 0.000 0.283 232 S C -1.418 173.199 174.600 0.029 0.000 1.127 232 S CA -0.579 57.589 58.200 -0.054 0.000 0.863 232 S CB 2.260 65.405 63.200 -0.092 0.000 1.121 232 S HN 0.727 nan 8.310 nan 0.000 0.479 233 D N 0.184 120.581 120.400 -0.006 0.000 2.937 233 D HA 0.257 4.896 4.640 -0.001 0.000 0.215 233 D C -0.126 176.155 176.300 -0.032 0.000 1.274 233 D CA -0.463 53.536 54.000 -0.001 0.000 0.869 233 D CB 1.792 42.511 40.800 -0.135 0.000 1.675 233 D HN 0.563 nan 8.370 nan 0.000 0.538 234 L N 2.278 123.487 121.223 -0.024 0.000 2.612 234 L HA 0.272 4.612 4.340 -0.001 0.000 0.230 234 L C 1.302 178.154 176.870 -0.029 0.000 1.140 234 L CA 0.615 55.439 54.840 -0.027 0.000 0.896 234 L CB -0.685 41.360 42.059 -0.023 0.000 1.065 234 L HN 0.730 nan 8.230 nan 0.000 0.447 235 G N -0.309 108.464 108.800 -0.046 0.000 2.860 235 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.553 235 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.553 235 G C 0.583 175.459 174.900 -0.040 0.000 1.439 235 G CA -0.256 44.813 45.100 -0.052 0.000 0.879 235 G HN 0.514 nan 8.290 nan 0.000 0.545 236 G N -2.055 106.720 108.800 -0.041 0.000 2.352 236 G HA2 0.358 4.317 3.960 -0.001 0.000 0.204 236 G HA3 0.358 4.317 3.960 -0.001 0.000 0.204 236 G C 1.500 176.378 174.900 -0.037 0.000 1.004 236 G CA 1.057 46.139 45.100 -0.030 0.000 0.648 236 G HN 2.454 nan 8.290 nan 0.000 0.491 237 G N -0.280 108.488 108.800 -0.052 0.000 2.782 237 G HA2 0.677 4.637 3.960 -0.001 0.000 0.201 237 G HA3 0.677 4.637 3.960 -0.001 0.000 0.201 237 G C 1.494 176.347 174.900 -0.078 0.000 1.374 237 G CA 1.179 46.242 45.100 -0.062 0.000 1.039 237 G HN 1.216 nan 8.290 nan 0.000 0.576 238 A N -1.185 121.584 122.820 -0.085 0.000 1.978 238 A HA 0.143 4.463 4.320 -0.001 0.000 0.220 238 A C 1.184 178.712 177.584 -0.093 0.000 1.170 238 A CA 0.877 52.868 52.037 -0.077 0.000 0.636 238 A CB -0.606 18.360 19.000 -0.057 0.000 0.810 238 A HN 0.329 nan 8.150 nan 0.000 0.448 239 L N 0.054 121.190 121.223 -0.144 0.000 2.334 239 L HA 0.387 4.727 4.340 -0.001 0.000 0.275 239 L C -2.389 174.406 176.870 -0.124 0.000 1.036 239 L CA -2.479 52.261 54.840 -0.167 0.000 0.807 239 L CB 1.290 43.164 42.059 -0.308 0.000 1.231 239 L HN -0.019 nan 8.230 nan 0.000 0.438 240 P HA 0.123 nan 4.420 nan 0.000 0.272 240 P C -0.717 176.548 177.300 -0.059 0.000 1.223 240 P CA -0.463 62.607 63.100 -0.049 0.000 0.784 240 P CB 0.635 32.327 31.700 -0.012 0.000 0.923 241 A N 2.020 124.818 122.820 -0.037 0.000 2.511 241 A HA 0.372 4.691 4.320 -0.001 0.000 0.242 241 A C -0.137 177.447 177.584 0.001 0.000 1.069 241 A CA 0.183 52.203 52.037 -0.028 0.000 0.763 241 A CB -0.233 18.758 19.000 -0.016 0.000 1.001 241 A HN 0.453 nan 8.150 nan 0.000 0.498 242 V N 4.278 124.196 119.914 0.007 0.000 2.752 242 V HA 0.431 4.550 4.120 -0.001 0.000 0.302 242 V C -0.336 175.793 176.094 0.058 0.000 1.133 242 V CA -0.775 61.565 62.300 0.066 0.000 0.919 242 V CB 1.820 33.727 31.823 0.141 0.000 1.026 242 V HN 1.052 nan 8.190 nan 0.000 0.429 243 R N 3.807 124.352 120.500 0.076 0.000 2.438 243 R HA 0.287 4.627 4.340 -0.001 0.000 0.287 243 R C 1.057 177.429 176.300 0.120 0.000 1.077 243 R CA 0.216 56.352 56.100 0.059 0.000 1.034 243 R CB 1.569 31.903 30.300 0.057 0.000 0.993 243 R HN 0.679 nan 8.270 nan 0.000 0.459 244 V N 3.320 123.283 119.914 0.082 0.000 2.370 244 V HA -0.336 3.784 4.120 -0.001 0.000 0.252 244 V C 1.384 177.621 176.094 0.238 0.000 1.068 244 V CA 2.288 64.686 62.300 0.163 0.000 1.061 244 V CB -0.155 31.728 31.823 0.101 0.000 0.656 244 V HN 0.778 nan 8.190 nan 0.000 0.455 245 E N -0.162 120.151 120.200 0.188 0.000 2.106 245 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 245 E C 1.961 178.646 176.600 0.142 0.000 0.984 245 E CA 1.637 58.139 56.400 0.170 0.000 0.806 245 E CB -0.234 29.550 29.700 0.141 0.000 0.750 245 E HN 0.689 nan 8.360 nan 0.000 0.458 246 D N -0.393 120.091 120.400 0.141 0.000 2.162 246 D HA -0.137 4.502 4.640 -0.001 0.000 0.203 246 D C 1.522 177.894 176.300 0.121 0.000 0.967 246 D CA 0.447 54.512 54.000 0.109 0.000 0.840 246 D CB -0.362 40.499 40.800 0.101 0.000 0.972 246 D HN 0.290 nan 8.370 nan 0.000 0.482 247 W N 1.931 123.259 121.300 0.047 0.000 2.354 247 W HA -0.161 4.498 4.660 -0.001 0.000 0.315 247 W C 1.963 178.521 176.519 0.064 0.000 1.206 247 W CA 0.897 58.273 57.345 0.051 0.000 1.290 247 W CB -0.457 29.038 29.460 0.057 0.000 1.152 247 W HN -0.103 nan 8.180 nan 0.000 0.489 248 I N 0.573 121.253 120.570 0.184 0.000 2.226 248 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 248 I C 2.877 178.978 176.117 -0.027 0.000 1.100 248 I CA 1.733 63.090 61.300 0.095 0.000 1.374 248 I CB -0.881 37.235 38.000 0.193 0.000 1.057 248 I HN -0.069 nan 8.210 nan 0.000 0.413 249 S N 0.521 116.220 115.700 -0.002 0.000 2.359 249 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 249 S C 2.205 176.755 174.600 -0.083 0.000 1.035 249 S CA 1.407 59.594 58.200 -0.022 0.000 1.018 249 S CB -0.072 63.132 63.200 0.007 0.000 0.876 249 S HN 0.290 nan 8.310 nan 0.000 0.448 250 R N -0.091 120.320 120.500 -0.148 0.000 2.140 250 R HA 0.264 4.604 4.340 -0.001 0.000 0.213 250 R C 1.661 177.784 176.300 -0.295 0.000 1.059 250 R CA 0.574 56.561 56.100 -0.189 0.000 1.000 250 R CB -0.096 30.100 30.300 -0.173 0.000 0.910 250 R HN 0.370 nan 8.270 nan 0.000 0.455 251 R N -1.090 119.103 120.500 -0.512 0.000 2.541 251 R HA 0.158 4.497 4.340 -0.001 0.000 0.332 251 R C 1.574 177.617 176.300 -0.429 0.000 0.951 251 R CA 0.332 56.053 56.100 -0.631 0.000 1.136 251 R CB 1.051 30.585 30.300 -1.277 0.000 1.449 251 R HN 0.155 nan 8.270 nan 0.000 0.531 252 G N 0.327 108.948 108.800 -0.299 0.000 2.471 252 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.219 252 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.219 252 G C 0.978 175.853 174.900 -0.042 0.000 1.125 252 G CA 0.629 45.700 45.100 -0.049 0.000 0.775 252 G HN 0.109 nan 8.290 nan 0.000 0.548 253 S N -0.091 115.573 115.700 -0.061 0.000 2.574 253 S HA 0.192 4.661 4.470 -0.001 0.000 0.242 253 S C -0.544 174.187 174.600 0.218 0.000 0.982 253 S CA -0.474 57.675 58.200 -0.086 0.000 0.977 253 S CB 0.516 63.669 63.200 -0.079 0.000 0.814 253 S HN 0.291 nan 8.310 nan 0.000 0.464 254 D N 3.339 123.897 120.400 0.264 0.000 2.412 254 D HA 0.354 4.994 4.640 -0.001 0.000 0.224 254 D C -2.757 173.669 176.300 0.210 0.000 1.093 254 D CA -2.124 51.992 54.000 0.194 0.000 0.850 254 D CB 1.050 41.861 40.800 0.017 0.000 1.046 254 D HN 0.028 nan 8.370 nan 0.000 0.507 255 P HA 0.064 nan 4.420 nan 0.000 0.271 255 P C -0.642 176.591 177.300 -0.112 0.000 1.216 255 P CA -0.493 62.442 63.100 -0.275 0.000 0.771 255 P CB 0.861 32.413 31.700 -0.247 0.000 0.864 256 V N 0.246 120.091 119.914 -0.116 0.000 2.547 256 V HA 0.526 4.646 4.120 -0.001 0.000 0.299 256 V C 0.318 176.397 176.094 -0.025 0.000 1.040 256 V CA -0.963 61.324 62.300 -0.022 0.000 0.913 256 V CB 1.541 33.388 31.823 0.040 0.000 0.992 256 V HN 0.545 nan 8.190 nan 0.000 0.449 257 S N 3.486 119.185 115.700 -0.001 0.000 2.544 257 S HA 0.161 4.630 4.470 -0.001 0.000 0.290 257 S C 0.978 175.601 174.600 0.038 0.000 1.276 257 S CA -0.245 57.961 58.200 0.009 0.000 1.075 257 S CB -0.092 63.118 63.200 0.016 0.000 0.849 257 S HN 0.772 nan 8.310 nan 0.000 0.494 258 L N 3.377 124.624 121.223 0.039 0.000 2.131 258 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 258 L C 2.350 179.282 176.870 0.102 0.000 1.092 258 L CA 1.391 56.282 54.840 0.086 0.000 0.759 258 L CB -0.476 41.597 42.059 0.023 0.000 0.903 258 L HN 0.710 nan 8.230 nan 0.000 0.435 259 D N 0.285 120.720 120.400 0.059 0.000 2.097 259 D HA -0.201 4.439 4.640 -0.001 0.000 0.197 259 D C 2.045 178.389 176.300 0.074 0.000 0.984 259 D CA 1.379 55.414 54.000 0.059 0.000 0.826 259 D CB 0.161 40.983 40.800 0.036 0.000 0.973 259 D HN 0.259 nan 8.370 nan 0.000 0.460 260 E N -0.725 119.511 120.200 0.061 0.000 2.110 260 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 260 E C 2.022 178.649 176.600 0.044 0.000 0.988 260 E CA 0.324 56.757 56.400 0.054 0.000 0.804 260 E CB -0.039 29.685 29.700 0.040 0.000 0.745 260 E HN 0.194 nan 8.360 nan 0.000 0.458 261 L N 1.740 122.995 121.223 0.053 0.000 2.046 261 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 261 L C 1.941 178.828 176.870 0.029 0.000 1.077 261 L CA 1.653 56.494 54.840 0.001 0.000 0.747 261 L CB -0.680 41.411 42.059 0.053 0.000 0.896 261 L HN 0.147 nan 8.230 nan 0.000 0.432 262 N N -1.217 117.609 118.700 0.210 0.000 2.166 262 N HA -0.238 4.502 4.740 -0.001 0.000 0.186 262 N C 1.759 177.348 175.510 0.131 0.000 1.019 262 N CA 1.141 54.339 53.050 0.246 0.000 0.856 262 N CB 0.092 38.700 38.487 0.201 0.000 0.993 262 N HN 0.550 nan 8.380 nan 0.000 0.426 263 Q N 0.637 120.498 119.800 0.102 0.000 2.046 263 Q HA -0.088 4.252 4.340 -0.001 0.000 0.200 263 Q C 2.289 178.363 176.000 0.123 0.000 0.975 263 Q CA 0.887 56.763 55.803 0.122 0.000 0.836 263 Q CB -0.033 28.782 28.738 0.129 0.000 0.896 263 Q HN 0.419 nan 8.270 nan 0.000 0.428 264 L N 0.286 121.496 121.223 -0.022 0.000 2.017 264 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 264 L C 1.331 178.031 176.870 -0.283 0.000 1.073 264 L CA 1.020 55.658 54.840 -0.336 0.000 0.745 264 L CB -0.020 41.821 42.059 -0.363 0.000 0.894 264 L HN 0.279 nan 8.230 nan 0.000 0.432 265 L N 0.041 121.171 121.223 -0.154 0.000 2.675 265 L HA 0.071 4.410 4.340 -0.001 0.000 0.239 265 L C 1.066 177.966 176.870 0.050 0.000 1.151 265 L CA 0.636 55.414 54.840 -0.103 0.000 0.905 265 L CB -1.229 40.658 42.059 -0.286 0.000 1.057 265 L HN 0.078 nan 8.230 nan 0.000 0.435 266 S N -0.628 115.128 115.700 0.092 0.000 2.585 266 S HA 0.442 4.912 4.470 -0.001 0.000 0.277 266 S C 1.508 176.207 174.600 0.166 0.000 1.241 266 S CA 0.013 58.300 58.200 0.146 0.000 1.041 266 S CB 1.254 64.544 63.200 0.151 0.000 0.987 266 S HN 0.296 nan 8.310 nan 0.000 0.512 267 K N 2.243 122.729 120.400 0.143 0.000 2.442 267 K HA -0.043 4.276 4.320 -0.001 0.000 0.198 267 K C 0.830 177.507 176.600 0.128 0.000 1.044 267 K CA 1.937 58.301 56.287 0.128 0.000 0.948 267 K CB -0.816 31.742 32.500 0.097 0.000 0.762 267 K HN 0.803 nan 8.250 nan 0.000 0.472 268 D N -1.423 119.058 120.400 0.135 0.000 2.339 268 D HA 0.131 4.771 4.640 -0.001 0.000 0.217 268 D C 1.152 177.524 176.300 0.120 0.000 1.050 268 D CA -0.374 53.688 54.000 0.104 0.000 0.856 268 D CB -0.166 40.682 40.800 0.081 0.000 0.922 268 D HN 0.434 nan 8.370 nan 0.000 0.518 269 F N 1.999 121.970 119.950 0.034 0.000 2.126 269 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 269 F C 2.255 178.067 175.800 0.019 0.000 1.096 269 F CA 1.632 59.648 58.000 0.027 0.000 1.255 269 F CB -0.298 38.720 39.000 0.031 0.000 0.997 269 F HN -0.016 nan 8.300 nan 0.000 0.479 270 S N 0.258 115.959 115.700 0.001 0.000 2.399 270 S HA -0.173 4.296 4.470 -0.001 0.000 0.231 270 S C 0.934 175.443 174.600 -0.151 0.000 1.022 270 S CA 0.795 58.942 58.200 -0.089 0.000 0.983 270 S CB -0.888 62.342 63.200 0.050 0.000 0.803 270 S HN 0.584 nan 8.310 nan 0.000 0.480 274 D N 0.475 120.814 120.400 -0.100 0.000 2.126 274 D HA -0.193 4.447 4.640 -0.001 0.000 0.190 274 D C 1.408 177.658 176.300 -0.084 0.000 1.001 274 D CA 2.023 55.964 54.000 -0.098 0.000 0.841 274 D CB -0.079 40.678 40.800 -0.071 0.000 0.949 274 D HN 0.693 nan 8.370 nan 0.000 0.446 275 D N 0.576 120.938 120.400 -0.064 0.000 2.178 275 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 275 D C 2.049 178.325 176.300 -0.040 0.000 0.980 275 D CA 0.750 54.719 54.000 -0.052 0.000 0.842 275 D CB -0.457 40.317 40.800 -0.043 0.000 0.948 275 D HN 0.168 nan 8.370 nan 0.000 0.472 276 V N 0.982 120.868 119.914 -0.047 0.000 2.358 276 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 276 V C 2.775 178.874 176.094 0.008 0.000 1.047 276 V CA 1.784 64.071 62.300 -0.022 0.000 1.035 276 V CB -0.689 31.112 31.823 -0.037 0.000 0.658 276 V HN 0.174 nan 8.190 nan 0.000 0.452 277 Q N -0.124 119.628 119.800 -0.081 0.000 2.016 277 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 277 Q C 2.387 178.461 176.000 0.123 0.000 0.978 277 Q CA 2.135 57.913 55.803 -0.042 0.000 0.833 277 Q CB -0.553 27.967 28.738 -0.363 0.000 0.895 277 Q HN 0.626 nan 8.270 nan 0.000 0.427 278 T N 0.940 115.507 114.554 0.021 0.000 2.653 278 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 278 T C 1.792 176.503 174.700 0.019 0.000 1.035 278 T CA 1.822 63.928 62.100 0.009 0.000 1.154 278 T CB -0.259 68.585 68.868 -0.039 0.000 0.862 278 T HN 0.164 nan 8.240 nan 0.000 0.441 279 R N 0.413 120.924 120.500 0.018 0.000 2.081 279 R HA 0.087 4.427 4.340 -0.001 0.000 0.235 279 R C 2.389 178.717 176.300 0.048 0.000 1.131 279 R CA 1.071 57.183 56.100 0.020 0.000 0.960 279 R CB -0.561 29.748 30.300 0.014 0.000 0.856 279 R HN 0.382 nan 8.270 nan 0.000 0.436 280 L N -0.200 121.081 121.223 0.097 0.000 2.027 280 L HA -0.166 4.173 4.340 -0.001 0.000 0.206 280 L C 2.234 179.128 176.870 0.040 0.000 1.074 280 L CA 1.165 56.064 54.840 0.099 0.000 0.745 280 L CB -0.399 41.785 42.059 0.208 0.000 0.898 280 L HN 0.237 nan 8.230 nan 0.000 0.433 281 L N -0.567 120.690 121.223 0.057 0.000 2.017 281 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 281 L C 2.895 179.750 176.870 -0.026 0.000 1.073 281 L CA 1.259 56.084 54.840 -0.025 0.000 0.745 281 L CB -0.787 41.275 42.059 0.003 0.000 0.894 281 L HN 0.260 nan 8.230 nan 0.000 0.432 282 A N -0.732 122.091 122.820 0.005 0.000 1.865 282 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 282 A C 2.544 180.152 177.584 0.041 0.000 1.191 282 A CA 2.260 54.308 52.037 0.019 0.000 0.623 282 A CB -0.919 18.088 19.000 0.011 0.000 0.826 282 A HN 0.379 nan 8.150 nan 0.000 0.444 283 S N -0.911 114.809 115.700 0.034 0.000 2.383 283 S HA -0.107 4.362 4.470 -0.001 0.000 0.229 283 S C 1.753 176.391 174.600 0.063 0.000 1.030 283 S CA 1.679 59.904 58.200 0.042 0.000 1.002 283 S CB -0.434 62.786 63.200 0.033 0.000 0.829 283 S HN 0.480 nan 8.310 nan 0.000 0.467 284 I N -0.456 120.140 120.570 0.044 0.000 2.927 284 I HA 0.172 4.341 4.170 -0.001 0.000 0.268 284 I C 1.231 177.411 176.117 0.104 0.000 1.153 284 I CA 0.594 61.924 61.300 0.051 0.000 1.459 284 I CB 0.170 38.145 38.000 -0.042 0.000 1.149 284 I HN 0.205 nan 8.210 nan 0.000 0.443 285 L N -0.415 120.812 121.223 0.008 0.000 2.966 285 L HA 0.253 4.593 4.340 -0.001 0.000 0.262 285 L C 0.456 177.331 176.870 0.009 0.000 1.165 285 L CA 0.021 54.766 54.840 -0.158 0.000 0.978 285 L CB 0.475 42.276 42.059 -0.429 0.000 1.337 285 L HN 0.118 nan 8.230 nan 0.000 0.563 286 Q N 0.970 120.886 119.800 0.193 0.000 2.293 286 Q HA 0.245 4.585 4.340 -0.001 0.000 0.261 286 Q C 0.753 176.945 176.000 0.321 0.000 0.960 286 Q CA -0.088 55.841 55.803 0.211 0.000 0.882 286 Q CB 2.835 31.624 28.738 0.085 0.000 1.275 286 Q HN 0.235 nan 8.270 nan 0.000 0.445 287 I N 2.879 123.650 120.570 0.335 0.000 2.335 287 I HA -0.240 3.930 4.170 -0.001 0.000 0.251 287 I C 0.397 176.521 176.117 0.011 0.000 1.129 287 I CA 1.493 62.882 61.300 0.148 0.000 1.402 287 I CB 0.489 38.587 38.000 0.163 0.000 1.069 287 I HN 0.557 nan 8.210 nan 0.000 0.424 288 D N 0.827 121.255 120.400 0.046 0.000 2.395 288 D HA 0.051 4.691 4.640 -0.001 0.000 0.213 288 D C 0.029 176.348 176.300 0.031 0.000 1.110 288 D CA -0.026 53.987 54.000 0.022 0.000 0.835 288 D CB 0.306 41.125 40.800 0.031 0.000 0.965 288 D HN 0.246 nan 8.370 nan 0.000 0.505 289 K N 1.624 122.053 120.400 0.047 0.000 3.156 289 K HA -0.181 4.138 4.320 -0.001 0.000 0.266 289 K C -0.464 176.163 176.600 0.045 0.000 0.966 289 K CA 0.426 56.742 56.287 0.048 0.000 0.719 289 K CB -1.006 31.514 32.500 0.032 0.000 1.333 289 K HN 0.118 nan 8.250 nan 0.000 0.468 290 D N 0.049 120.482 120.400 0.055 0.000 2.373 290 D HA 0.190 4.830 4.640 -0.001 0.000 0.227 290 D C -1.671 174.657 176.300 0.046 0.000 1.091 290 D CA -2.597 51.447 54.000 0.073 0.000 0.840 290 D CB 1.426 42.283 40.800 0.095 0.000 1.060 290 D HN -0.111 nan 8.370 nan 0.000 0.502 291 P HA -0.096 nan 4.420 nan 0.000 0.222 291 P C 0.987 178.208 177.300 -0.132 0.000 1.147 291 P CA 0.859 63.903 63.100 -0.095 0.000 0.790 291 P CB 0.160 31.756 31.700 -0.173 0.000 0.780 292 H N -0.477 118.594 119.070 0.003 0.000 2.491 292 H HA 0.071 4.627 4.556 -0.001 0.000 0.290 292 H C 1.362 176.687 175.328 -0.004 0.000 1.050 292 H CA 1.000 57.047 56.048 -0.001 0.000 1.309 292 H CB 0.041 29.803 29.762 -0.000 0.000 1.392 292 H HN 0.243 nan 8.280 nan 0.000 0.554 293 K N 1.023 121.485 120.400 0.103 0.000 2.404 293 K HA 0.140 4.460 4.320 -0.001 0.000 0.194 293 K C -0.159 176.450 176.600 0.015 0.000 1.023 293 K CA -0.058 56.262 56.287 0.054 0.000 1.094 293 K CB 0.777 33.307 32.500 0.050 0.000 0.841 293 K HN -0.076 nan 8.250 nan 0.000 0.523 294 V N 1.374 121.290 119.914 0.002 0.000 2.483 294 V HA 0.157 4.276 4.120 -0.001 0.000 0.295 294 V C -0.636 175.445 176.094 -0.022 0.000 1.035 294 V CA -0.954 61.334 62.300 -0.020 0.000 0.896 294 V CB 1.705 33.514 31.823 -0.022 0.000 0.986 294 V HN 0.022 nan 8.190 nan 0.000 0.447 295 D N 3.292 123.675 120.400 -0.028 0.000 2.454 295 D HA 0.337 4.977 4.640 -0.001 0.000 0.247 295 D C 0.630 176.909 176.300 -0.035 0.000 1.129 295 D CA -0.561 53.421 54.000 -0.030 0.000 0.877 295 D CB 1.377 42.160 40.800 -0.029 0.000 1.082 295 D HN 0.460 nan 8.370 nan 0.000 0.537 296 I N 0.704 121.256 120.570 -0.031 0.000 3.111 296 I HA 0.089 4.259 4.170 -0.001 0.000 0.272 296 I C 1.458 177.547 176.117 -0.046 0.000 1.268 296 I CA 0.481 61.764 61.300 -0.027 0.000 1.467 296 I CB -0.047 37.936 38.000 -0.029 0.000 1.087 296 I HN -0.018 nan 8.210 nan 0.000 0.467 297 K N 1.538 121.908 120.400 -0.051 0.000 2.555 297 K HA 0.070 4.390 4.320 -0.001 0.000 0.193 297 K C 1.014 177.560 176.600 -0.089 0.000 1.032 297 K CA 0.454 56.705 56.287 -0.060 0.000 1.004 297 K CB -0.122 32.350 32.500 -0.045 0.000 0.804 297 K HN 0.417 nan 8.250 nan 0.000 0.496 298 K N 0.309 120.648 120.400 -0.101 0.000 2.358 298 K HA 0.203 4.523 4.320 -0.001 0.000 0.197 298 K C 0.686 177.148 176.600 -0.229 0.000 1.025 298 K CA -0.087 56.106 56.287 -0.157 0.000 1.104 298 K CB 0.424 32.859 32.500 -0.109 0.000 0.855 298 K HN 0.098 nan 8.250 nan 0.000 0.531 299 L N 1.338 122.470 121.223 -0.151 0.000 2.426 299 L HA 0.098 4.437 4.340 -0.001 0.000 0.271 299 L C 0.074 176.841 176.870 -0.172 0.000 1.169 299 L CA -0.091 54.688 54.840 -0.101 0.000 0.836 299 L CB 0.212 42.280 42.059 0.015 0.000 1.112 299 L HN 0.109 nan 8.230 nan 0.000 0.465 300 H N 3.352 122.448 119.070 0.043 0.000 2.641 300 H HA 0.205 4.760 4.556 -0.001 0.000 0.295 300 H C 0.652 176.006 175.328 0.044 0.000 1.070 300 H CA -0.457 55.611 56.048 0.033 0.000 1.257 300 H CB 0.990 30.768 29.762 0.026 0.000 1.393 300 H HN 0.527 nan 8.280 nan 0.000 0.464 301 L N 1.816 123.133 121.223 0.156 0.000 2.376 301 L HA -0.075 4.265 4.340 -0.001 0.000 0.219 301 L C 0.879 177.803 176.870 0.089 0.000 1.133 301 L CA 0.922 55.821 54.840 0.098 0.000 0.816 301 L CB 0.128 42.218 42.059 0.053 0.000 0.933 301 L HN 0.666 nan 8.230 nan 0.000 0.449 302 D N 0.333 120.785 120.400 0.086 0.000 2.368 302 D HA 0.102 4.742 4.640 -0.001 0.000 0.218 302 D C 0.990 177.322 176.300 0.053 0.000 1.112 302 D CA 0.123 54.157 54.000 0.056 0.000 0.834 302 D CB 0.433 41.251 40.800 0.031 0.000 0.953 302 D HN 0.168 nan 8.370 nan 0.000 0.505 303 G N 1.169 110.019 108.800 0.083 0.000 2.380 303 G HA2 0.039 3.999 3.960 -0.001 0.000 0.242 303 G HA3 0.039 3.999 3.960 -0.001 0.000 0.242 303 G C 0.257 175.191 174.900 0.056 0.000 1.298 303 G CA -0.228 44.914 45.100 0.071 0.000 0.878 303 G HN 0.015 nan 8.290 nan 0.000 0.542 304 K N 1.057 121.473 120.400 0.027 0.000 2.295 304 K HA 0.266 4.585 4.320 -0.001 0.000 0.270 304 K C -0.259 176.358 176.600 0.029 0.000 1.011 304 K CA -0.444 55.853 56.287 0.017 0.000 0.953 304 K CB 1.255 33.746 32.500 -0.016 0.000 0.956 304 K HN 0.241 nan 8.250 nan 0.000 0.477 305 L N 3.937 125.186 121.223 0.044 0.000 2.319 305 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 305 L C -1.042 175.866 176.870 0.063 0.000 1.005 305 L CA -0.407 54.475 54.840 0.070 0.000 0.828 305 L CB 1.033 43.158 42.059 0.110 0.000 1.227 305 L HN 0.683 nan 8.230 nan 0.000 0.415 306 R N 5.094 125.623 120.500 0.049 0.000 2.744 306 R HA 0.744 5.084 4.340 -0.001 0.000 0.279 306 R C -1.348 175.067 176.300 0.192 0.000 0.977 306 R CA -0.472 55.637 56.100 0.014 0.000 0.906 306 R CB 2.440 32.691 30.300 -0.081 0.000 1.197 306 R HN 0.546 nan 8.270 nan 0.000 0.463 307 F N -0.880 119.149 119.950 0.132 0.000 2.645 307 F HA 0.905 5.432 4.527 -0.001 0.000 0.310 307 F C -1.541 174.205 175.800 -0.091 0.000 1.102 307 F CA -1.309 56.730 58.000 0.065 0.000 0.952 307 F CB 1.752 40.721 39.000 -0.051 0.000 1.326 307 F HN 0.558 nan 8.300 nan 0.000 0.456 308 A N 1.501 124.272 122.820 -0.081 0.000 2.455 308 A HA 0.779 5.099 4.320 -0.001 0.000 0.300 308 A C -0.877 176.751 177.584 0.074 0.000 1.040 308 A CA -0.247 51.620 52.037 -0.284 0.000 0.697 308 A CB 1.304 19.722 19.000 -0.969 0.000 1.265 308 A HN 1.411 nan 8.150 nan 0.000 0.407 309 S N 1.389 117.221 115.700 0.219 0.000 2.681 309 S HA 0.875 5.345 4.470 -0.001 0.000 0.299 309 S C -0.580 174.295 174.600 0.459 0.000 1.113 309 S CA -0.521 57.923 58.200 0.407 0.000 1.013 309 S CB 1.492 64.986 63.200 0.489 0.000 1.076 309 S HN 0.999 nan 8.310 nan 0.000 0.534 310 H N 0.641 119.951 119.070 0.399 0.000 3.123 310 H HA 0.239 4.795 4.556 -0.001 0.000 0.346 310 H C -1.182 174.275 175.328 0.214 0.000 1.138 310 H CA -0.384 55.833 56.048 0.282 0.000 1.273 310 H CB 1.784 31.655 29.762 0.181 0.000 1.926 310 H HN 1.017 nan 8.280 nan 0.000 0.524 311 E N 3.791 124.052 120.200 0.102 0.000 2.383 311 E HA 0.331 4.681 4.350 -0.001 0.000 0.264 311 E C -0.997 175.667 176.600 0.107 0.000 1.050 311 E CA -0.523 55.726 56.400 -0.251 0.000 0.896 311 E CB 1.095 30.463 29.700 -0.552 0.000 0.982 311 E HN 0.445 nan 8.360 nan 0.000 0.424 312 Y N -0.749 119.475 120.300 -0.127 0.000 2.524 312 Y HA 0.465 5.014 4.550 -0.001 0.000 0.347 312 Y C -1.243 174.646 175.900 -0.019 0.000 1.005 312 Y CA -1.725 56.343 58.100 -0.054 0.000 1.025 312 Y CB 1.452 39.857 38.460 -0.092 0.000 1.275 312 Y HN 0.559 nan 8.280 nan 0.000 0.460 313 D N 2.154 122.626 120.400 0.119 0.000 2.256 313 D HA 0.127 4.767 4.640 -0.001 0.000 0.250 313 D C 0.358 176.852 176.300 0.323 0.000 1.093 313 D CA -0.429 53.633 54.000 0.104 0.000 0.882 313 D CB 0.728 41.578 40.800 0.084 0.000 1.185 313 D HN 0.549 nan 8.370 nan 0.000 0.437 314 F N 3.836 123.863 119.950 0.129 0.000 2.126 314 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 314 F C 2.050 178.001 175.800 0.250 0.000 1.096 314 F CA 1.318 59.490 58.000 0.287 0.000 1.255 314 F CB 0.027 39.135 39.000 0.180 0.000 0.997 314 F HN 0.405 nan 8.300 nan 0.000 0.479 315 R N 0.101 120.653 120.500 0.085 0.000 2.073 315 R HA -0.199 4.141 4.340 -0.001 0.000 0.234 315 R C 2.210 178.472 176.300 -0.063 0.000 1.134 315 R CA 1.606 57.669 56.100 -0.062 0.000 0.952 315 R CB -1.067 29.235 30.300 0.004 0.000 0.850 315 R HN 0.328 nan 8.270 nan 0.000 0.433 316 Q N 0.265 120.085 119.800 0.033 0.000 2.061 316 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 316 Q C 1.836 177.857 176.000 0.035 0.000 0.984 316 Q CA 1.721 57.544 55.803 0.033 0.000 0.846 316 Q CB -0.650 28.129 28.738 0.068 0.000 0.902 316 Q HN 0.281 nan 8.270 nan 0.000 0.421 317 F N 0.934 120.854 119.950 -0.049 0.000 2.091 317 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 317 F C 1.941 177.641 175.800 -0.167 0.000 1.103 317 F CA 2.205 60.144 58.000 -0.100 0.000 1.228 317 F CB -0.656 38.306 39.000 -0.063 0.000 0.984 317 F HN 0.201 nan 8.300 nan 0.000 0.477 318 Q N -0.104 119.323 119.800 -0.622 0.000 2.135 318 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 318 Q C 2.400 178.167 176.000 -0.388 0.000 0.981 318 Q CA 1.878 57.279 55.803 -0.670 0.000 0.856 318 Q CB -0.196 28.214 28.738 -0.547 0.000 0.902 318 Q HN 0.489 nan 8.270 nan 0.000 0.425 319 R N 0.075 120.434 120.500 -0.236 0.000 2.062 319 R HA -0.063 4.277 4.340 -0.001 0.000 0.229 319 R C 1.929 178.171 176.300 -0.096 0.000 1.128 319 R CA 1.226 57.248 56.100 -0.131 0.000 0.960 319 R CB -0.147 30.104 30.300 -0.081 0.000 0.855 319 R HN 0.270 nan 8.270 nan 0.000 0.432 320 N N 1.053 119.693 118.700 -0.100 0.000 2.084 320 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 320 N C 1.686 177.163 175.510 -0.055 0.000 1.030 320 N CA 1.587 54.612 53.050 -0.041 0.000 0.849 320 N CB -0.483 37.998 38.487 -0.009 0.000 1.012 320 N HN 0.198 nan 8.380 nan 0.000 0.423 321 A N 0.730 123.420 122.820 -0.218 0.000 1.908 321 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 321 A C 2.260 179.739 177.584 -0.174 0.000 1.181 321 A CA 1.764 53.651 52.037 -0.250 0.000 0.627 321 A CB -0.669 18.015 19.000 -0.526 0.000 0.818 321 A HN 0.298 nan 8.150 nan 0.000 0.445 322 Q N -1.417 118.282 119.800 -0.169 0.000 2.046 322 Q HA -0.199 4.141 4.340 -0.001 0.000 0.200 322 Q C 1.870 177.832 176.000 -0.063 0.000 0.975 322 Q CA 2.233 57.966 55.803 -0.117 0.000 0.836 322 Q CB -0.626 28.047 28.738 -0.109 0.000 0.896 322 Q HN 0.737 nan 8.270 nan 0.000 0.428 323 Y N -0.327 119.904 120.300 -0.116 0.000 2.114 323 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 323 Y C 1.856 177.703 175.900 -0.088 0.000 1.165 323 Y CA 2.026 60.073 58.100 -0.089 0.000 1.148 323 Y CB -0.458 37.957 38.460 -0.076 0.000 0.972 323 Y HN 0.015 nan 8.280 nan 0.000 0.504 324 V N 0.682 120.508 119.914 -0.148 0.000 2.295 324 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 324 V C 2.667 178.611 176.094 -0.250 0.000 1.049 324 V CA 1.937 64.094 62.300 -0.239 0.000 1.024 324 V CB -1.616 30.138 31.823 -0.115 0.000 0.648 324 V HN 0.590 nan 8.190 nan 0.000 0.447 325 A N 0.193 122.903 122.820 -0.183 0.000 2.168 325 A HA 0.108 4.427 4.320 -0.001 0.000 0.215 325 A C 1.975 179.468 177.584 -0.151 0.000 1.152 325 A CA 1.293 53.241 52.037 -0.149 0.000 0.716 325 A CB -0.547 18.382 19.000 -0.119 0.000 0.794 325 A HN 0.576 nan 8.150 nan 0.000 0.465 326 G N -0.665 108.019 108.800 -0.193 0.000 3.609 326 G HA2 0.476 4.436 3.960 -0.001 0.000 0.280 326 G HA3 0.476 4.436 3.960 -0.001 0.000 0.280 326 G C 0.166 174.938 174.900 -0.215 0.000 1.155 326 G CA -0.266 44.730 45.100 -0.172 0.000 0.876 326 G HN 0.315 nan 8.290 nan 0.000 0.535 327 L N 0.000 121.077 121.223 -0.243 0.000 2.949 327 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 327 L CA 0.000 54.705 54.840 -0.225 0.000 0.813 327 L CB 0.000 41.885 42.059 -0.289 0.000 0.961 327 L HN 0.000 nan 8.230 nan 0.000 0.502