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 2f6p_1_B DATA FIRST_RESID 87 DATA SEQUENCE SVEKTIRIGF VGSLLFGLLP RIIHLYRQAH PNLRIELYEX GTKAQTEALK DATA SEQUENCE EGRIDAGFGR LKISDPAIKR TLLRNERLXV AVHASHPLNQ XKDKGVHLND DATA SEQUENCE LIDEKILLYP SSPKPNFSTH VXNIFSDHGL EPTKINEVRE VQLALGLVAA DATA SEQUENCE GEGISLVPAS TQSIQLFNLS YVPLLDPDAI TPIYIAVRNX EESTYIYSLY DATA SEQUENCE ETIRQIYAYE GFTEPPNWLE HHHH 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.613 174.600 0.022 0.000 1.055 87 S CA 0.000 58.212 58.200 0.019 0.000 1.107 87 S CB 0.000 63.215 63.200 0.025 0.000 0.593 88 V N 2.370 122.298 119.914 0.024 0.000 2.594 88 V HA -0.104 4.015 4.120 -0.002 0.000 0.253 88 V C 2.074 178.193 176.094 0.042 0.000 1.069 88 V CA 2.491 64.807 62.300 0.027 0.000 1.082 88 V CB -0.584 31.253 31.823 0.024 0.000 0.680 88 V HN 0.923 nan 8.190 nan 0.000 0.469 89 E N 0.178 120.412 120.200 0.056 0.000 2.204 89 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 89 E C 1.781 178.475 176.600 0.157 0.000 0.989 89 E CA 0.870 57.329 56.400 0.098 0.000 0.824 89 E CB -0.139 29.614 29.700 0.088 0.000 0.756 89 E HN 0.514 nan 8.360 nan 0.000 0.477 90 K N 0.902 121.353 120.400 0.084 0.000 3.129 90 K HA 0.126 4.445 4.320 -0.002 0.000 0.241 90 K C -1.020 175.513 176.600 -0.112 0.000 1.239 90 K CA 0.093 56.388 56.287 0.012 0.000 1.239 90 K CB 0.042 32.559 32.500 0.028 0.000 1.347 90 K HN -0.073 nan 8.250 nan 0.000 0.435 91 T N 0.587 115.082 114.554 -0.098 0.000 2.893 91 T HA 0.432 4.780 4.350 -0.002 0.000 0.293 91 T C -1.128 173.506 174.700 -0.110 0.000 1.027 91 T CA -0.652 61.389 62.100 -0.098 0.000 0.988 91 T CB 1.828 70.687 68.868 -0.015 0.000 1.043 91 T HN 0.263 nan 8.240 nan 0.000 0.461 92 I N 2.011 122.520 120.570 -0.102 0.000 2.533 92 I HA 0.582 4.751 4.170 -0.002 0.000 0.290 92 I C -1.075 175.067 176.117 0.041 0.000 1.056 92 I CA -0.922 60.361 61.300 -0.028 0.000 1.057 92 I CB 1.373 39.352 38.000 -0.035 0.000 1.240 92 I HN 0.475 nan 8.210 nan 0.000 0.423 93 R N 7.730 128.281 120.500 0.086 0.000 2.387 93 R HA 0.661 5.000 4.340 -0.002 0.000 0.314 93 R C -1.286 175.125 176.300 0.186 0.000 0.958 93 R CA -0.685 55.527 56.100 0.186 0.000 0.846 93 R CB 2.032 32.482 30.300 0.251 0.000 1.147 93 R HN 0.553 nan 8.270 nan 0.000 0.447 94 I N 1.597 122.311 120.570 0.240 0.000 2.418 94 I HA 0.352 4.520 4.170 -0.002 0.000 0.287 94 I C 0.465 176.822 176.117 0.400 0.000 1.008 94 I CA -0.693 60.763 61.300 0.260 0.000 1.104 94 I CB 2.231 40.364 38.000 0.221 0.000 1.264 94 I HN 0.655 nan 8.210 nan 0.000 0.438 95 G N 5.697 114.708 108.800 0.352 0.000 2.389 95 G HA2 0.745 4.704 3.960 -0.002 0.000 0.317 95 G HA3 0.745 4.704 3.960 -0.002 0.000 0.317 95 G C -1.112 174.055 174.900 0.446 0.000 1.137 95 G CA -0.299 44.991 45.100 0.317 0.000 0.870 95 G HN 0.583 nan 8.290 nan 0.000 0.496 96 F N -0.409 119.648 119.950 0.179 0.000 2.665 96 F HA 0.575 5.100 4.527 -0.003 0.000 0.308 96 F C -0.790 175.078 175.800 0.112 0.000 1.112 96 F CA -1.568 56.539 58.000 0.177 0.000 0.972 96 F CB 1.041 40.099 39.000 0.096 0.000 1.295 96 F HN 0.403 nan 8.300 nan 0.000 0.440 97 V N 3.188 123.207 119.914 0.176 0.000 2.572 97 V HA 0.254 4.373 4.120 -0.002 0.000 0.291 97 V C 1.435 177.616 176.094 0.146 0.000 1.039 97 V CA 0.918 63.271 62.300 0.087 0.000 1.055 97 V CB 0.832 32.749 31.823 0.157 0.000 0.969 97 V HN 1.148 nan 8.190 nan 0.000 0.482 98 G N 3.557 112.364 108.800 0.012 0.000 2.469 98 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.219 98 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.219 98 G C 1.677 176.597 174.900 0.035 0.000 1.150 98 G CA 1.201 46.341 45.100 0.066 0.000 0.763 98 G HN 0.865 nan 8.290 nan 0.000 0.561 99 S N 0.391 116.123 115.700 0.052 0.000 2.474 99 S HA 0.092 4.560 4.470 -0.002 0.000 0.235 99 S C 2.186 176.835 174.600 0.082 0.000 0.997 99 S CA 0.621 58.872 58.200 0.085 0.000 0.949 99 S CB -0.281 63.034 63.200 0.191 0.000 0.766 99 S HN 0.309 nan 8.310 nan 0.000 0.517 100 L N 0.587 121.866 121.223 0.093 0.000 2.353 100 L HA 0.061 4.399 4.340 -0.002 0.000 0.220 100 L C 2.093 178.930 176.870 -0.055 0.000 1.133 100 L CA 0.638 55.522 54.840 0.073 0.000 0.798 100 L CB -0.618 41.512 42.059 0.118 0.000 0.922 100 L HN 0.356 nan 8.230 nan 0.000 0.445 101 L N -1.388 119.726 121.223 -0.182 0.000 2.362 101 L HA -0.156 4.183 4.340 -0.002 0.000 0.219 101 L C 1.886 178.585 176.870 -0.286 0.000 1.134 101 L CA 0.757 55.413 54.840 -0.305 0.000 0.807 101 L CB -0.352 41.484 42.059 -0.371 0.000 0.927 101 L HN 0.197 nan 8.230 nan 0.000 0.447 102 F N -0.307 119.637 119.950 -0.009 0.000 2.710 102 F HA 0.111 4.637 4.527 -0.003 0.000 0.298 102 F C 1.805 177.592 175.800 -0.021 0.000 1.137 102 F CA 0.207 58.196 58.000 -0.019 0.000 1.444 102 F CB -0.760 38.227 39.000 -0.020 0.000 1.111 102 F HN -0.053 nan 8.300 nan 0.000 0.580 103 G N -0.556 108.315 108.800 0.118 0.000 3.134 103 G HA2 0.334 4.292 3.960 -0.002 0.000 0.158 103 G HA3 0.334 4.292 3.960 -0.002 0.000 0.158 103 G C 0.422 175.347 174.900 0.043 0.000 1.334 103 G CA -0.271 44.879 45.100 0.083 0.000 1.001 103 G HN -0.050 nan 8.290 nan 0.000 0.600 104 L N 0.736 121.994 121.223 0.058 0.000 2.558 104 L HA 0.320 4.659 4.340 -0.002 0.000 0.225 104 L C 2.462 179.337 176.870 0.008 0.000 1.128 104 L CA 0.318 55.200 54.840 0.069 0.000 0.868 104 L CB -0.469 41.690 42.059 0.166 0.000 1.006 104 L HN 0.345 nan 8.230 nan 0.000 0.454 105 L N 0.841 122.009 121.223 -0.092 0.000 2.012 105 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 105 L C -0.286 176.440 176.870 -0.240 0.000 1.073 105 L CA 1.954 56.630 54.840 -0.273 0.000 0.748 105 L CB -1.208 40.593 42.059 -0.431 0.000 0.891 105 L HN 0.241 nan 8.230 nan 0.000 0.431 106 P HA -0.155 nan 4.420 nan 0.000 0.216 106 P C 1.453 178.732 177.300 -0.035 0.000 1.150 106 P CA 1.413 64.431 63.100 -0.136 0.000 0.837 106 P CB -0.133 31.497 31.700 -0.118 0.000 0.786 107 R N -0.729 119.767 120.500 -0.006 0.000 2.091 107 R HA -0.094 4.244 4.340 -0.002 0.000 0.238 107 R C 2.310 178.682 176.300 0.119 0.000 1.136 107 R CA 1.296 57.434 56.100 0.065 0.000 0.959 107 R CB -0.895 29.452 30.300 0.078 0.000 0.856 107 R HN 0.224 nan 8.270 nan 0.000 0.437 108 I N 0.420 121.030 120.570 0.066 0.000 2.202 108 I HA -0.281 3.887 4.170 -0.002 0.000 0.242 108 I C 1.974 178.138 176.117 0.079 0.000 1.091 108 I CA 0.923 62.267 61.300 0.073 0.000 1.368 108 I CB -0.195 37.809 38.000 0.006 0.000 1.058 108 I HN 0.114 nan 8.210 nan 0.000 0.410 109 I N 0.157 120.727 120.570 0.001 0.000 2.226 109 I HA -0.327 3.841 4.170 -0.002 0.000 0.245 109 I C 2.580 178.768 176.117 0.118 0.000 1.100 109 I CA 1.747 63.065 61.300 0.031 0.000 1.374 109 I CB -1.770 36.179 38.000 -0.085 0.000 1.057 109 I HN 0.404 nan 8.210 nan 0.000 0.413 110 H N 0.837 119.924 119.070 0.029 0.000 2.319 110 H HA -0.201 4.354 4.556 -0.003 0.000 0.299 110 H C 2.242 177.619 175.328 0.082 0.000 1.092 110 H CA 1.884 57.957 56.048 0.041 0.000 1.302 110 H CB 0.021 29.797 29.762 0.024 0.000 1.373 110 H HN 0.195 nan 8.280 nan 0.000 0.497 111 L N 0.423 121.764 121.223 0.196 0.000 2.093 111 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 111 L C 2.371 179.338 176.870 0.161 0.000 1.085 111 L CA 1.484 56.426 54.840 0.169 0.000 0.755 111 L CB -1.135 41.061 42.059 0.228 0.000 0.904 111 L HN 0.199 nan 8.230 nan 0.000 0.435 112 Y N 0.571 120.909 120.300 0.063 0.000 2.128 112 Y HA -0.261 4.288 4.550 -0.002 0.000 0.284 112 Y C 2.709 178.666 175.900 0.095 0.000 1.154 112 Y CA 1.967 60.118 58.100 0.084 0.000 1.149 112 Y CB -0.190 38.278 38.460 0.014 0.000 0.976 112 Y HN 0.154 nan 8.280 nan 0.000 0.505 113 R N -0.329 120.184 120.500 0.021 0.000 2.096 113 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 113 R C 2.332 178.563 176.300 -0.114 0.000 1.127 113 R CA 1.725 57.773 56.100 -0.085 0.000 0.968 113 R CB -0.339 29.909 30.300 -0.086 0.000 0.861 113 R HN 0.506 nan 8.270 nan 0.000 0.440 114 Q N -0.251 119.471 119.800 -0.130 0.000 2.124 114 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 114 Q C 1.975 177.919 176.000 -0.094 0.000 0.977 114 Q CA 1.498 57.228 55.803 -0.122 0.000 0.850 114 Q CB 0.004 28.675 28.738 -0.112 0.000 0.901 114 Q HN 0.358 nan 8.270 nan 0.000 0.429 115 A N -0.121 122.655 122.820 -0.074 0.000 2.169 115 A HA -0.064 4.255 4.320 -0.002 0.000 0.212 115 A C 0.429 177.728 177.584 -0.475 0.000 1.153 115 A CA 0.540 52.466 52.037 -0.185 0.000 0.756 115 A CB 0.106 19.057 19.000 -0.081 0.000 0.813 115 A HN 0.317 nan 8.150 nan 0.000 0.471 116 H N -0.796 118.130 119.070 -0.240 0.000 2.439 116 H HA 0.157 4.712 4.556 -0.002 0.000 0.228 116 H C -2.119 173.088 175.328 -0.201 0.000 1.423 116 H CA -1.193 54.700 56.048 -0.258 0.000 1.386 116 H CB 0.760 30.241 29.762 -0.469 0.000 1.641 116 H HN 0.328 nan 8.280 nan 0.000 0.508 117 P HA -0.149 nan 4.420 nan 0.000 0.223 117 P C 1.294 178.561 177.300 -0.056 0.000 1.151 117 P CA 0.886 63.943 63.100 -0.071 0.000 0.787 117 P CB 0.373 32.031 31.700 -0.069 0.000 0.788 118 N N 0.118 118.788 118.700 -0.049 0.000 2.244 118 N HA -0.095 4.644 4.740 -0.002 0.000 0.183 118 N C 0.669 176.148 175.510 -0.052 0.000 1.016 118 N CA 0.422 53.451 53.050 -0.034 0.000 0.866 118 N CB -0.908 37.573 38.487 -0.010 0.000 0.980 118 N HN 0.162 nan 8.380 nan 0.000 0.430 119 L N 1.893 123.067 121.223 -0.082 0.000 2.290 119 L HA 0.238 4.576 4.340 -0.002 0.000 0.284 119 L C 0.410 177.200 176.870 -0.134 0.000 1.078 119 L CA -0.569 54.171 54.840 -0.166 0.000 0.815 119 L CB 0.785 42.666 42.059 -0.298 0.000 1.162 119 L HN 0.058 nan 8.230 nan 0.000 0.435 120 R N 5.611 126.040 120.500 -0.119 0.000 2.288 120 R HA 0.376 4.714 4.340 -0.002 0.000 0.330 120 R C -1.093 175.162 176.300 -0.075 0.000 1.069 120 R CA -0.061 55.993 56.100 -0.077 0.000 0.941 120 R CB -0.017 30.253 30.300 -0.049 0.000 0.998 120 R HN 0.680 nan 8.270 nan 0.000 0.452 121 I N 4.514 125.054 120.570 -0.051 0.000 2.362 121 I HA 0.229 4.397 4.170 -0.002 0.000 0.289 121 I C -0.240 175.858 176.117 -0.033 0.000 0.994 121 I CA -0.438 60.853 61.300 -0.015 0.000 1.158 121 I CB 1.788 39.810 38.000 0.037 0.000 1.315 121 I HN 0.528 nan 8.210 nan 0.000 0.451 122 E N 7.199 127.379 120.200 -0.033 0.000 2.171 122 E HA 0.634 4.983 4.350 -0.002 0.000 0.271 122 E C -1.216 175.254 176.600 -0.217 0.000 0.916 122 E CA -0.772 55.541 56.400 -0.145 0.000 0.774 122 E CB 2.645 32.294 29.700 -0.085 0.000 1.128 122 E HN 0.438 nan 8.360 nan 0.000 0.403 123 L N 3.169 124.177 121.223 -0.358 0.000 2.341 123 L HA 0.502 4.840 4.340 -0.002 0.000 0.278 123 L C -1.241 175.456 176.870 -0.288 0.000 1.005 123 L CA -0.952 53.818 54.840 -0.116 0.000 0.818 123 L CB 0.779 42.846 42.059 0.014 0.000 1.259 123 L HN 0.525 nan 8.230 nan 0.000 0.418 124 Y N 1.092 121.552 120.300 0.268 0.000 2.329 124 Y HA 0.319 4.867 4.550 -0.002 0.000 0.328 124 Y C 0.251 175.925 175.900 -0.377 0.000 0.992 124 Y CA -0.715 57.392 58.100 0.012 0.000 1.151 124 Y CB 1.807 40.266 38.460 -0.003 0.000 1.150 124 Y HN 0.552 nan 8.280 nan 0.000 0.450 128 T N 0.166 114.758 114.554 0.064 0.000 2.746 128 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 128 T C 2.250 176.966 174.700 0.026 0.000 1.039 128 T CA 1.697 63.833 62.100 0.060 0.000 1.142 128 T CB -0.163 68.755 68.868 0.083 0.000 0.866 128 T HN 0.498 nan 8.240 nan 0.000 0.444 129 K N 1.027 121.441 120.400 0.024 0.000 2.032 129 K HA -0.081 4.237 4.320 -0.002 0.000 0.209 129 K C 2.505 179.103 176.600 -0.002 0.000 1.048 129 K CA 1.372 57.664 56.287 0.007 0.000 0.927 129 K CB -0.331 32.177 32.500 0.013 0.000 0.712 129 K HN 0.301 nan 8.250 nan 0.000 0.441 130 A N 0.885 123.705 122.820 -0.001 0.000 2.019 130 A HA -0.184 4.134 4.320 -0.002 0.000 0.219 130 A C 1.883 179.455 177.584 -0.019 0.000 1.164 130 A CA 1.261 53.289 52.037 -0.014 0.000 0.644 130 A CB -0.374 18.615 19.000 -0.018 0.000 0.805 130 A HN 0.465 nan 8.150 nan 0.000 0.449 131 Q N -0.885 118.909 119.800 -0.009 0.000 2.170 131 Q HA -0.123 4.216 4.340 -0.002 0.000 0.203 131 Q C 2.037 178.024 176.000 -0.020 0.000 0.976 131 Q CA 1.755 57.553 55.803 -0.008 0.000 0.858 131 Q CB -0.360 28.386 28.738 0.014 0.000 0.907 131 Q HN 0.677 nan 8.270 nan 0.000 0.433 132 T N 0.735 115.275 114.554 -0.024 0.000 2.674 132 T HA -0.190 4.158 4.350 -0.002 0.000 0.265 132 T C 1.649 176.329 174.700 -0.032 0.000 1.039 132 T CA 1.590 63.672 62.100 -0.031 0.000 1.150 132 T CB -0.180 68.669 68.868 -0.032 0.000 0.864 132 T HN 0.231 nan 8.240 nan 0.000 0.427 133 E N 1.182 121.363 120.200 -0.030 0.000 2.110 133 E HA -0.005 4.343 4.350 -0.002 0.000 0.193 133 E C 2.184 178.760 176.600 -0.040 0.000 0.988 133 E CA 1.209 57.590 56.400 -0.033 0.000 0.804 133 E CB -0.524 29.158 29.700 -0.031 0.000 0.745 133 E HN 0.438 nan 8.360 nan 0.000 0.458 134 A N 0.183 122.975 122.820 -0.045 0.000 1.902 134 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 134 A C 2.276 179.829 177.584 -0.050 0.000 1.181 134 A CA 1.321 53.323 52.037 -0.060 0.000 0.623 134 A CB -0.678 18.280 19.000 -0.070 0.000 0.818 134 A HN 0.325 nan 8.150 nan 0.000 0.443 135 L N -0.640 120.560 121.223 -0.040 0.000 2.027 135 L HA -0.188 4.151 4.340 -0.002 0.000 0.206 135 L C 2.594 179.442 176.870 -0.037 0.000 1.074 135 L CA 1.625 56.442 54.840 -0.037 0.000 0.745 135 L CB -0.372 41.664 42.059 -0.038 0.000 0.898 135 L HN 0.336 nan 8.230 nan 0.000 0.433 136 K N -0.000 120.379 120.400 -0.035 0.000 2.097 136 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 136 K C 1.762 178.344 176.600 -0.030 0.000 1.049 136 K CA 1.442 57.710 56.287 -0.031 0.000 0.933 136 K CB -0.094 32.389 32.500 -0.029 0.000 0.717 136 K HN 0.424 nan 8.250 nan 0.000 0.442 137 E N -0.709 119.470 120.200 -0.034 0.000 2.478 137 E HA 0.017 4.366 4.350 -0.002 0.000 0.194 137 E C 0.717 177.295 176.600 -0.035 0.000 1.045 137 E CA 0.289 56.668 56.400 -0.035 0.000 0.868 137 E CB 0.466 30.142 29.700 -0.040 0.000 0.885 137 E HN 0.471 nan 8.360 nan 0.000 0.505 138 G N 1.821 110.599 108.800 -0.036 0.000 2.136 138 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.242 138 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.242 138 G C 0.822 175.697 174.900 -0.041 0.000 0.989 138 G CA 0.407 45.488 45.100 -0.032 0.000 0.682 138 G HN 0.216 nan 8.290 nan 0.000 0.522 139 R N -0.384 120.077 120.500 -0.065 0.000 2.119 139 R HA 0.282 4.621 4.340 -0.002 0.000 0.222 139 R C 1.666 177.900 176.300 -0.110 0.000 1.088 139 R CA 1.478 57.512 56.100 -0.111 0.000 0.984 139 R CB 0.003 30.209 30.300 -0.157 0.000 0.884 139 R HN 0.782 nan 8.270 nan 0.000 0.447 140 I N -3.593 116.943 120.570 -0.057 0.000 3.002 140 I HA 0.355 4.523 4.170 -0.002 0.000 0.310 140 I C -0.469 175.649 176.117 0.002 0.000 1.087 140 I CA -0.895 60.409 61.300 0.007 0.000 1.017 140 I CB 2.337 40.362 38.000 0.041 0.000 1.226 140 I HN -0.255 nan 8.210 nan 0.000 0.443 141 D N 1.901 122.310 120.400 0.015 0.000 2.422 141 D HA 0.361 5.000 4.640 -0.002 0.000 0.218 141 D C 0.376 176.641 176.300 -0.058 0.000 1.047 141 D CA 0.511 54.498 54.000 -0.021 0.000 0.885 141 D CB 1.444 42.237 40.800 -0.011 0.000 1.035 141 D HN 0.673 nan 8.370 nan 0.000 0.502 142 A N 0.181 122.976 122.820 -0.042 0.000 2.549 142 A HA 0.673 4.992 4.320 -0.002 0.000 0.297 142 A C -0.574 176.981 177.584 -0.049 0.000 1.061 142 A CA -0.433 51.544 52.037 -0.101 0.000 0.690 142 A CB 2.127 21.016 19.000 -0.185 0.000 1.287 142 A HN 0.019 nan 8.150 nan 0.000 0.402 143 G N 0.215 108.950 108.800 -0.109 0.000 2.683 143 G HA2 0.590 4.548 3.960 -0.002 0.000 0.299 143 G HA3 0.590 4.548 3.960 -0.002 0.000 0.299 143 G C -1.262 173.598 174.900 -0.066 0.000 1.432 143 G CA -0.383 44.718 45.100 0.001 0.000 0.978 143 G HN 0.401 nan 8.290 nan 0.000 0.513 144 F N 2.216 122.247 119.950 0.134 0.000 2.390 144 F HA 0.589 5.115 4.527 -0.001 0.000 0.361 144 F C 1.037 176.936 175.800 0.165 0.000 1.124 144 F CA -0.014 58.076 58.000 0.151 0.000 1.149 144 F CB 1.953 41.052 39.000 0.166 0.000 1.160 144 F HN 0.573 nan 8.300 nan 0.000 0.501 145 G N 2.518 111.495 108.800 0.294 0.000 2.714 145 G HA2 0.553 4.511 3.960 -0.002 0.000 0.292 145 G HA3 0.553 4.511 3.960 -0.002 0.000 0.292 145 G C -0.014 175.062 174.900 0.294 0.000 1.308 145 G CA -0.848 44.400 45.100 0.248 0.000 0.964 145 G HN 0.562 nan 8.290 nan 0.000 0.484 146 R N -0.915 119.747 120.500 0.270 0.000 2.543 146 R HA 0.310 4.648 4.340 -0.002 0.000 0.323 146 R C -0.090 176.375 176.300 0.275 0.000 1.002 146 R CA 0.029 56.309 56.100 0.300 0.000 1.106 146 R CB -0.030 30.476 30.300 0.344 0.000 1.280 146 R HN 0.500 nan 8.270 nan 0.000 0.549 147 L N -3.741 117.625 121.223 0.239 0.000 2.720 147 L HA 0.544 4.882 4.340 -0.002 0.000 0.261 147 L C -1.379 175.397 176.870 -0.157 0.000 1.046 147 L CA -1.340 53.573 54.840 0.122 0.000 0.886 147 L CB 1.684 43.774 42.059 0.052 0.000 1.493 147 L HN -0.286 nan 8.230 nan 0.000 0.407 148 K N 1.495 121.703 120.400 -0.321 0.000 2.234 148 K HA 0.679 4.998 4.320 -0.002 0.000 0.277 148 K C -1.475 174.995 176.600 -0.217 0.000 1.038 148 K CA -0.425 55.569 56.287 -0.489 0.000 0.888 148 K CB 0.862 33.051 32.500 -0.517 0.000 1.091 148 K HN 0.681 nan 8.250 nan 0.000 0.467 149 I N 3.599 124.061 120.570 -0.180 0.000 2.420 149 I HA 0.121 4.289 4.170 -0.002 0.000 0.282 149 I C -0.341 175.717 176.117 -0.098 0.000 1.019 149 I CA -0.754 60.484 61.300 -0.102 0.000 1.130 149 I CB 1.905 39.866 38.000 -0.064 0.000 1.262 149 I HN 0.530 nan 8.210 nan 0.000 0.454 150 S N 5.094 120.745 115.700 -0.082 0.000 2.516 150 S HA 0.135 4.603 4.470 -0.002 0.000 0.282 150 S C -0.287 174.282 174.600 -0.052 0.000 1.286 150 S CA 0.058 58.217 58.200 -0.069 0.000 1.066 150 S CB 0.240 63.407 63.200 -0.054 0.000 0.884 150 S HN 0.574 nan 8.310 nan 0.000 0.491 151 D N 2.613 122.982 120.400 -0.051 0.000 2.966 151 D HA 0.218 4.857 4.640 -0.002 0.000 0.222 151 D C -2.144 174.134 176.300 -0.036 0.000 1.292 151 D CA -1.535 52.442 54.000 -0.039 0.000 0.907 151 D CB 2.090 42.866 40.800 -0.040 0.000 1.621 151 D HN 0.161 nan 8.370 nan 0.000 0.557 152 P HA -0.029 nan 4.420 nan 0.000 0.222 152 P C 0.973 178.259 177.300 -0.024 0.000 1.147 152 P CA 0.471 63.556 63.100 -0.024 0.000 0.790 152 P CB 0.247 31.936 31.700 -0.019 0.000 0.780 153 A N -1.339 121.465 122.820 -0.026 0.000 2.167 153 A HA 0.091 4.409 4.320 -0.002 0.000 0.214 153 A C 1.075 178.641 177.584 -0.031 0.000 1.151 153 A CA 0.645 52.667 52.037 -0.026 0.000 0.735 153 A CB -0.611 18.373 19.000 -0.026 0.000 0.802 153 A HN 0.152 nan 8.150 nan 0.000 0.467 154 I N -0.527 120.021 120.570 -0.036 0.000 2.740 154 I HA 0.385 4.554 4.170 -0.002 0.000 0.303 154 I C -0.036 176.056 176.117 -0.043 0.000 1.044 154 I CA -0.620 60.655 61.300 -0.043 0.000 1.064 154 I CB 2.239 40.209 38.000 -0.050 0.000 1.249 154 I HN 0.346 nan 8.210 nan 0.000 0.433 155 K N 4.863 125.238 120.400 -0.042 0.000 2.433 155 K HA 0.940 5.258 4.320 -0.002 0.000 0.252 155 K C -1.199 175.377 176.600 -0.041 0.000 1.015 155 K CA -1.076 55.189 56.287 -0.037 0.000 0.860 155 K CB 2.811 35.300 32.500 -0.018 0.000 1.359 155 K HN 0.654 nan 8.250 nan 0.000 0.452 156 R N -0.234 120.248 120.500 -0.031 0.000 2.734 156 R HA 0.467 4.805 4.340 -0.002 0.000 0.271 156 R C -1.570 174.748 176.300 0.031 0.000 1.021 156 R CA -0.879 55.216 56.100 -0.008 0.000 0.893 156 R CB 1.909 32.188 30.300 -0.035 0.000 1.244 156 R HN 0.598 nan 8.270 nan 0.000 0.464 157 T N 2.141 116.709 114.554 0.025 0.000 2.841 157 T HA 0.275 4.623 4.350 -0.002 0.000 0.285 157 T C -0.778 173.959 174.700 0.063 0.000 0.991 157 T CA -0.708 61.377 62.100 -0.026 0.000 0.966 157 T CB 1.348 70.022 68.868 -0.323 0.000 0.962 157 T HN 0.486 nan 8.240 nan 0.000 0.438 158 L N 4.854 126.114 121.223 0.062 0.000 2.500 158 L HA 0.261 4.600 4.340 -0.002 0.000 0.272 158 L C 0.796 177.693 176.870 0.044 0.000 1.149 158 L CA 0.278 54.983 54.840 -0.224 0.000 0.897 158 L CB -0.362 41.570 42.059 -0.211 0.000 1.178 158 L HN 0.736 nan 8.230 nan 0.000 0.473 159 L N 4.999 126.238 121.223 0.027 0.000 2.034 159 L HA 0.117 4.455 4.340 -0.002 0.000 0.203 159 L C 1.003 178.096 176.870 0.371 0.000 1.074 159 L CA 0.879 55.908 54.840 0.316 0.000 0.748 159 L CB -0.312 41.896 42.059 0.248 0.000 0.905 159 L HN 0.807 nan 8.230 nan 0.000 0.439 160 R N -1.675 118.894 120.500 0.115 0.000 2.741 160 R HA 0.318 4.657 4.340 -0.002 0.000 0.276 160 R C -1.499 174.730 176.300 -0.119 0.000 1.028 160 R CA -0.857 55.210 56.100 -0.055 0.000 0.865 160 R CB 0.870 31.053 30.300 -0.195 0.000 1.268 160 R HN -0.184 nan 8.270 nan 0.000 0.475 161 N N 0.715 119.324 118.700 -0.152 0.000 2.399 161 N HA 0.227 4.965 4.740 -0.002 0.000 0.295 161 N C -1.154 174.300 175.510 -0.093 0.000 1.048 161 N CA -0.537 52.450 53.050 -0.105 0.000 0.886 161 N CB 1.948 40.382 38.487 -0.089 0.000 1.185 161 N HN 0.435 nan 8.380 nan 0.000 0.487 162 E N 1.293 121.480 120.200 -0.022 0.000 2.231 162 E HA 0.263 4.612 4.350 -0.002 0.000 0.277 162 E C -0.057 176.562 176.600 0.032 0.000 0.999 162 E CA -0.612 55.791 56.400 0.005 0.000 0.827 162 E CB 1.962 31.700 29.700 0.064 0.000 1.101 162 E HN 0.174 nan 8.360 nan 0.000 0.393 163 R N 1.771 122.284 120.500 0.021 0.000 2.643 163 R HA 0.179 4.518 4.340 -0.002 0.000 0.270 163 R C 0.210 176.554 176.300 0.072 0.000 1.061 163 R CA 0.011 56.131 56.100 0.033 0.000 1.107 163 R CB 0.385 30.693 30.300 0.013 0.000 0.999 163 R HN 0.327 nan 8.270 nan 0.000 0.460 167 A N 4.431 127.239 122.820 -0.020 0.000 2.354 167 A HA 0.874 5.193 4.320 -0.002 0.000 0.281 167 A C -0.053 177.421 177.584 -0.183 0.000 1.174 167 A CA -0.011 51.900 52.037 -0.211 0.000 0.828 167 A CB 0.850 19.716 19.000 -0.223 0.000 1.099 167 A HN 1.932 nan 8.150 nan 0.000 0.516 168 V N 0.826 120.608 119.914 -0.219 0.000 3.102 168 V HA 0.518 4.636 4.120 -0.002 0.000 0.312 168 V C 0.024 176.048 176.094 -0.117 0.000 1.135 168 V CA -1.030 61.167 62.300 -0.171 0.000 1.022 168 V CB 1.518 33.230 31.823 -0.185 0.000 1.056 168 V HN 0.925 nan 8.190 nan 0.000 0.436 169 H N 1.778 120.788 119.070 -0.101 0.000 2.732 169 H HA 0.403 4.957 4.556 -0.003 0.000 0.351 169 H C 1.248 176.548 175.328 -0.047 0.000 1.090 169 H CA 0.558 56.565 56.048 -0.069 0.000 1.431 169 H CB 2.143 31.897 29.762 -0.014 0.000 1.447 169 H HN 1.059 nan 8.280 nan 0.000 0.582 170 A N 3.430 125.938 122.820 -0.521 0.000 2.076 170 A HA -0.188 4.130 4.320 -0.002 0.000 0.220 170 A C 2.274 179.813 177.584 -0.075 0.000 1.160 170 A CA 1.777 53.639 52.037 -0.292 0.000 0.653 170 A CB -0.509 18.247 19.000 -0.408 0.000 0.801 170 A HN 0.734 nan 8.150 nan 0.000 0.455 171 S N -1.450 114.319 115.700 0.115 0.000 2.593 171 S HA 0.016 4.485 4.470 -0.002 0.000 0.217 171 S C 0.734 175.420 174.600 0.144 0.000 0.966 171 S CA -0.354 57.946 58.200 0.166 0.000 0.914 171 S CB -0.558 62.780 63.200 0.230 0.000 0.776 171 S HN 0.612 nan 8.310 nan 0.000 0.523 172 H N 2.951 122.079 119.070 0.097 0.000 2.848 172 H HA 0.159 4.714 4.556 -0.002 0.000 0.341 172 H C -1.757 173.584 175.328 0.022 0.000 1.060 172 H CA -0.963 55.114 56.048 0.049 0.000 1.444 172 H CB 1.296 31.084 29.762 0.044 0.000 1.446 172 H HN 0.080 nan 8.280 nan 0.000 0.583 173 P HA -0.170 nan 4.420 nan 0.000 0.217 173 P C 1.762 179.127 177.300 0.109 0.000 1.148 173 P CA 1.068 64.161 63.100 -0.013 0.000 0.828 173 P CB 0.180 31.824 31.700 -0.093 0.000 0.783 174 L N -0.853 120.543 121.223 0.289 0.000 2.191 174 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 174 L C 2.301 179.229 176.870 0.097 0.000 1.103 174 L CA 1.263 56.215 54.840 0.186 0.000 0.769 174 L CB -0.898 41.264 42.059 0.170 0.000 0.908 174 L HN 0.116 nan 8.230 nan 0.000 0.438 175 N N -0.581 118.179 118.700 0.100 0.000 2.443 175 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 175 N C 0.790 176.313 175.510 0.022 0.000 1.037 175 N CA 0.183 53.255 53.050 0.037 0.000 0.896 175 N CB 0.310 38.809 38.487 0.020 0.000 0.959 175 N HN 0.325 nan 8.380 nan 0.000 0.442 179 D N 1.868 122.267 120.400 -0.002 0.000 2.219 179 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 179 D C 1.513 177.808 176.300 -0.008 0.000 0.970 179 D CA 1.219 55.217 54.000 -0.003 0.000 0.851 179 D CB 0.351 41.150 40.800 -0.002 0.000 0.943 179 D HN 0.364 nan 8.370 nan 0.000 0.488 180 K N -0.603 119.790 120.400 -0.012 0.000 2.344 180 K HA 0.365 4.683 4.320 -0.002 0.000 0.200 180 K C 1.193 177.766 176.600 -0.045 0.000 1.132 180 K CA 0.650 56.925 56.287 -0.021 0.000 0.935 180 K CB 0.639 33.132 32.500 -0.012 0.000 1.089 180 K HN 0.087 nan 8.250 nan 0.000 0.496 181 G N 1.159 109.930 108.800 -0.048 0.000 2.408 181 G HA2 0.097 4.055 3.960 -0.002 0.000 0.682 181 G HA3 0.097 4.055 3.960 -0.002 0.000 0.682 181 G C -0.836 173.994 174.900 -0.116 0.000 1.303 181 G CA -0.519 44.531 45.100 -0.082 0.000 0.966 181 G HN 0.605 nan 8.290 nan 0.000 0.560 182 V N -3.324 116.495 119.914 -0.157 0.000 3.156 182 V HA 0.988 5.107 4.120 -0.002 0.000 0.311 182 V C -0.097 175.813 176.094 -0.307 0.000 1.208 182 V CA -1.059 61.153 62.300 -0.146 0.000 1.063 182 V CB 1.653 33.463 31.823 -0.022 0.000 1.098 182 V HN 1.224 nan 8.190 nan 0.000 0.452 183 H N -0.378 118.683 119.070 -0.015 0.000 2.710 183 H HA 0.644 5.198 4.556 -0.003 0.000 0.361 183 H C 0.809 176.115 175.328 -0.037 0.000 1.175 183 H CA -0.429 55.592 56.048 -0.045 0.000 1.206 183 H CB 1.793 31.521 29.762 -0.056 0.000 1.750 183 H HN 0.600 nan 8.280 nan 0.000 0.553 184 L N 0.606 121.846 121.223 0.028 0.000 2.051 184 L HA -0.281 4.058 4.340 -0.002 0.000 0.214 184 L C 2.079 179.034 176.870 0.142 0.000 1.076 184 L CA 1.661 56.465 54.840 -0.059 0.000 0.758 184 L CB -0.396 41.453 42.059 -0.350 0.000 0.890 184 L HN 0.743 nan 8.230 nan 0.000 0.433 185 N N -1.079 117.688 118.700 0.113 0.000 2.453 185 N HA -0.205 4.533 4.740 -0.002 0.000 0.183 185 N C 1.058 176.644 175.510 0.127 0.000 1.041 185 N CA 1.337 54.464 53.050 0.128 0.000 0.900 185 N CB -0.603 37.919 38.487 0.058 0.000 0.961 185 N HN 0.359 nan 8.380 nan 0.000 0.443 186 D N 0.401 120.880 120.400 0.132 0.000 2.312 186 D HA 0.025 4.663 4.640 -0.002 0.000 0.211 186 D C 1.441 177.816 176.300 0.125 0.000 0.964 186 D CA 0.441 54.511 54.000 0.116 0.000 0.877 186 D CB 0.310 41.175 40.800 0.108 0.000 0.924 186 D HN 0.423 nan 8.370 nan 0.000 0.515 187 L N 0.133 121.457 121.223 0.168 0.000 2.640 187 L HA 0.125 4.464 4.340 -0.002 0.000 0.230 187 L C 1.898 178.833 176.870 0.108 0.000 1.123 187 L CA -0.207 54.731 54.840 0.163 0.000 0.900 187 L CB 0.380 42.588 42.059 0.249 0.000 1.146 187 L HN -0.104 nan 8.230 nan 0.000 0.484 188 I N 0.775 121.406 120.570 0.100 0.000 2.361 188 I HA -0.222 3.947 4.170 -0.002 0.000 0.251 188 I C 1.253 177.357 176.117 -0.021 0.000 1.133 188 I CA 1.586 62.891 61.300 0.009 0.000 1.413 188 I CB -0.512 37.514 38.000 0.043 0.000 1.073 188 I HN 0.282 nan 8.210 nan 0.000 0.424 189 D N 0.411 120.821 120.400 0.017 0.000 2.368 189 D HA 0.062 4.701 4.640 -0.002 0.000 0.218 189 D C 0.625 176.942 176.300 0.027 0.000 1.112 189 D CA 0.151 54.160 54.000 0.013 0.000 0.834 189 D CB 0.416 41.230 40.800 0.023 0.000 0.953 189 D HN 0.266 nan 8.370 nan 0.000 0.505 190 E N 0.713 120.933 120.200 0.034 0.000 2.283 190 E HA 0.149 4.498 4.350 -0.002 0.000 0.267 190 E C 0.211 176.821 176.600 0.017 0.000 1.045 190 E CA -0.480 55.952 56.400 0.053 0.000 0.884 190 E CB 1.594 31.329 29.700 0.058 0.000 1.106 190 E HN -0.063 nan 8.360 nan 0.000 0.408 191 K N 2.428 122.845 120.400 0.028 0.000 2.310 191 K HA 0.224 4.542 4.320 -0.002 0.000 0.290 191 K C -0.493 176.112 176.600 0.009 0.000 1.077 191 K CA -0.085 56.210 56.287 0.012 0.000 0.922 191 K CB 0.016 32.529 32.500 0.021 0.000 1.057 191 K HN 0.385 nan 8.250 nan 0.000 0.479 192 I N 6.072 126.641 120.570 -0.002 0.000 2.359 192 I HA 0.200 4.368 4.170 -0.002 0.000 0.294 192 I C -0.319 175.823 176.117 0.042 0.000 0.987 192 I CA -0.935 60.375 61.300 0.017 0.000 1.225 192 I CB 1.422 39.416 38.000 -0.009 0.000 1.366 192 I HN 0.435 nan 8.210 nan 0.000 0.466 193 L N 7.282 128.554 121.223 0.083 0.000 2.262 193 L HA 0.469 4.807 4.340 -0.002 0.000 0.288 193 L C -0.230 176.758 176.870 0.196 0.000 1.035 193 L CA -0.360 54.554 54.840 0.123 0.000 0.820 193 L CB 0.564 42.697 42.059 0.124 0.000 1.204 193 L HN 0.416 nan 8.230 nan 0.000 0.424 194 L N 3.970 125.285 121.223 0.154 0.000 2.416 194 L HA 0.575 4.913 4.340 -0.002 0.000 0.262 194 L C -0.552 176.465 176.870 0.244 0.000 1.093 194 L CA -0.691 54.225 54.840 0.127 0.000 0.801 194 L CB 1.257 43.347 42.059 0.052 0.000 1.191 194 L HN 0.498 nan 8.230 nan 0.000 0.459 195 Y N -0.370 120.042 120.300 0.186 0.000 2.702 195 Y HA 0.578 5.127 4.550 -0.002 0.000 0.336 195 Y C -3.150 172.893 175.900 0.237 0.000 1.203 195 Y CA -2.194 56.002 58.100 0.160 0.000 1.072 195 Y CB 0.331 38.857 38.460 0.110 0.000 1.327 195 Y HN 0.261 nan 8.280 nan 0.000 0.456 196 P HA 0.205 nan 4.420 nan 0.000 0.302 196 P C 0.163 177.577 177.300 0.190 0.000 1.307 196 P CA -0.003 63.284 63.100 0.311 0.000 0.754 196 P CB 1.351 33.195 31.700 0.240 0.000 1.298 197 S N -2.903 112.882 115.700 0.142 0.000 2.556 197 S HA 0.075 4.543 4.470 -0.002 0.000 0.216 197 S C 0.923 175.568 174.600 0.076 0.000 0.970 197 S CA -0.271 57.988 58.200 0.098 0.000 0.912 197 S CB -1.090 62.159 63.200 0.081 0.000 0.790 197 S HN 0.567 nan 8.310 nan 0.000 0.504 198 S N 2.849 118.598 115.700 0.081 0.000 2.580 198 S HA 0.365 4.834 4.470 -0.002 0.000 0.266 198 S C -2.325 172.308 174.600 0.055 0.000 1.354 198 S CA -1.054 57.183 58.200 0.061 0.000 1.008 198 S CB -0.628 62.609 63.200 0.063 0.000 0.898 198 S HN 0.292 nan 8.310 nan 0.000 0.555 199 P HA 0.128 nan 4.420 nan 0.000 0.269 199 P C -0.606 176.716 177.300 0.037 0.000 1.217 199 P CA -0.212 62.907 63.100 0.033 0.000 0.783 199 P CB 0.329 32.043 31.700 0.022 0.000 0.898 200 K N 1.822 122.240 120.400 0.030 0.000 2.154 200 K HA 0.356 4.675 4.320 -0.002 0.000 0.264 200 K C -1.893 174.719 176.600 0.020 0.000 1.008 200 K CA -1.677 54.627 56.287 0.028 0.000 0.937 200 K CB -0.367 32.145 32.500 0.021 0.000 1.002 200 K HN 0.435 nan 8.250 nan 0.000 0.469 201 P HA 0.157 nan 4.420 nan 0.000 0.278 201 P C -0.805 176.523 177.300 0.046 0.000 1.238 201 P CA -0.347 62.769 63.100 0.027 0.000 0.794 201 P CB 0.715 32.425 31.700 0.017 0.000 0.955 202 N N 0.253 118.990 118.700 0.063 0.000 3.387 202 N HA 0.154 4.893 4.740 -0.002 0.000 0.322 202 N C 0.528 176.116 175.510 0.130 0.000 1.588 202 N CA -0.922 52.193 53.050 0.109 0.000 0.778 202 N CB -0.404 38.158 38.487 0.124 0.000 1.883 202 N HN 0.190 nan 8.380 nan 0.000 0.628 203 F N 0.906 120.881 119.950 0.041 0.000 2.115 203 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 203 F C 2.192 177.982 175.800 -0.016 0.000 1.092 203 F CA 2.688 60.703 58.000 0.025 0.000 1.245 203 F CB -0.419 38.586 39.000 0.007 0.000 0.995 203 F HN 0.572 nan 8.300 nan 0.000 0.481 204 S N -1.380 114.290 115.700 -0.049 0.000 2.447 204 S HA -0.160 4.309 4.470 -0.002 0.000 0.233 204 S C 1.837 176.370 174.600 -0.112 0.000 1.006 204 S CA 1.325 59.442 58.200 -0.138 0.000 0.957 204 S CB -1.166 62.015 63.200 -0.030 0.000 0.773 204 S HN 0.477 nan 8.310 nan 0.000 0.507 205 T N 1.371 115.892 114.554 -0.054 0.000 2.708 205 T HA -0.148 4.200 4.350 -0.002 0.000 0.266 205 T C 1.663 176.350 174.700 -0.022 0.000 1.037 205 T CA 1.918 64.007 62.100 -0.018 0.000 1.146 205 T CB -0.725 68.151 68.868 0.013 0.000 0.865 205 T HN 0.775 nan 8.240 nan 0.000 0.435 206 H N 1.273 120.256 119.070 -0.144 0.000 2.387 206 H HA 0.089 4.644 4.556 -0.002 0.000 0.299 206 H C 0.907 176.142 175.328 -0.155 0.000 1.090 206 H CA 0.692 56.653 56.048 -0.145 0.000 1.332 206 H CB -0.681 28.978 29.762 -0.170 0.000 1.386 206 H HN 0.088 nan 8.280 nan 0.000 0.516 210 I N -1.199 119.234 120.570 -0.228 0.000 2.394 210 I HA 0.006 4.175 4.170 -0.002 0.000 0.251 210 I C 1.650 177.699 176.117 -0.114 0.000 1.136 210 I CA 1.070 62.230 61.300 -0.234 0.000 1.425 210 I CB -0.498 37.288 38.000 -0.356 0.000 1.079 210 I HN -0.137 nan 8.210 nan 0.000 0.425 211 F N 2.076 121.998 119.950 -0.047 0.000 2.075 211 F HA -0.162 4.364 4.527 -0.003 0.000 0.297 211 F C 2.862 178.658 175.800 -0.007 0.000 1.113 211 F CA 2.014 60.018 58.000 0.006 0.000 1.218 211 F CB -0.496 38.494 39.000 -0.016 0.000 0.984 211 F HN 0.016 nan 8.300 nan 0.000 0.472 212 S N -0.305 115.484 115.700 0.148 0.000 2.382 212 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 212 S C 1.483 176.061 174.600 -0.036 0.000 1.027 212 S CA 1.446 59.675 58.200 0.048 0.000 0.991 212 S CB -0.455 62.754 63.200 0.016 0.000 0.823 212 S HN 0.329 nan 8.310 nan 0.000 0.469 213 D N 0.592 120.908 120.400 -0.139 0.000 2.271 213 D HA -0.093 4.545 4.640 -0.002 0.000 0.207 213 D C 0.869 176.871 176.300 -0.496 0.000 0.983 213 D CA 1.040 54.837 54.000 -0.338 0.000 0.878 213 D CB -0.152 40.352 40.800 -0.493 0.000 0.920 213 D HN 0.519 nan 8.370 nan 0.000 0.479 214 H N -1.624 117.449 119.070 0.004 0.000 2.662 214 H HA 0.346 4.901 4.556 -0.002 0.000 0.268 214 H C 1.168 176.511 175.328 0.025 0.000 1.152 214 H CA 0.364 56.415 56.048 0.005 0.000 1.072 214 H CB 0.701 30.454 29.762 -0.013 0.000 1.660 214 H HN 0.052 nan 8.280 nan 0.000 0.584 215 G N 1.666 110.520 108.800 0.090 0.000 2.221 215 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.265 215 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.265 215 G C -0.042 174.916 174.900 0.097 0.000 1.041 215 G CA 0.083 45.227 45.100 0.073 0.000 0.807 215 G HN 0.304 nan 8.290 nan 0.000 0.502 216 L N -0.427 120.885 121.223 0.148 0.000 2.307 216 L HA 0.596 4.935 4.340 -0.002 0.000 0.284 216 L C 0.037 176.979 176.870 0.120 0.000 1.023 216 L CA -0.703 54.246 54.840 0.182 0.000 0.810 216 L CB 1.683 43.953 42.059 0.353 0.000 1.231 216 L HN 0.195 nan 8.230 nan 0.000 0.423 217 E N 3.986 124.205 120.200 0.031 0.000 2.489 217 E HA 0.288 4.637 4.350 -0.002 0.000 0.232 217 E C -2.464 174.061 176.600 -0.124 0.000 0.990 217 E CA -1.766 54.607 56.400 -0.044 0.000 0.768 217 E CB 0.920 30.608 29.700 -0.020 0.000 1.270 217 E HN 0.297 nan 8.360 nan 0.000 0.423 218 P HA -0.058 nan 4.420 nan 0.000 0.264 218 P C 0.715 177.909 177.300 -0.176 0.000 1.193 218 P CA 0.163 63.069 63.100 -0.324 0.000 0.763 218 P CB 0.828 32.172 31.700 -0.594 0.000 0.810 219 T N -0.452 114.032 114.554 -0.117 0.000 3.060 219 T HA 0.158 4.507 4.350 -0.002 0.000 0.249 219 T C 0.406 175.071 174.700 -0.058 0.000 1.079 219 T CA 0.234 62.292 62.100 -0.070 0.000 1.013 219 T CB -0.084 68.758 68.868 -0.043 0.000 0.975 219 T HN 0.261 nan 8.240 nan 0.000 0.518 220 K N 1.609 121.969 120.400 -0.067 0.000 2.675 220 K HA 0.471 4.790 4.320 -0.002 0.000 0.224 220 K C -1.486 175.086 176.600 -0.048 0.000 1.003 220 K CA -0.542 55.719 56.287 -0.043 0.000 1.034 220 K CB 1.428 33.913 32.500 -0.023 0.000 1.218 220 K HN 0.172 nan 8.250 nan 0.000 0.507 221 I N 2.195 122.739 120.570 -0.043 0.000 2.474 221 I HA 0.356 4.524 4.170 -0.002 0.000 0.294 221 I C -0.681 175.432 176.117 -0.006 0.000 1.005 221 I CA -0.847 60.433 61.300 -0.034 0.000 1.113 221 I CB 1.859 39.828 38.000 -0.052 0.000 1.289 221 I HN 0.506 nan 8.210 nan 0.000 0.436 222 N N 3.977 122.686 118.700 0.014 0.000 2.225 222 N HA 0.427 5.165 4.740 -0.002 0.000 0.298 222 N C -1.219 174.323 175.510 0.054 0.000 1.076 222 N CA -0.756 52.312 53.050 0.030 0.000 0.792 222 N CB 2.089 40.595 38.487 0.031 0.000 1.498 222 N HN 0.401 nan 8.380 nan 0.000 0.474 223 E N 0.663 120.898 120.200 0.058 0.000 2.151 223 E HA 0.504 4.852 4.350 -0.002 0.000 0.275 223 E C -0.559 176.099 176.600 0.096 0.000 0.936 223 E CA -0.932 55.519 56.400 0.086 0.000 0.777 223 E CB 1.743 31.485 29.700 0.070 0.000 1.108 223 E HN 0.383 nan 8.360 nan 0.000 0.401 224 V N 0.440 120.436 119.914 0.137 0.000 3.166 224 V HA 0.427 4.545 4.120 -0.002 0.000 0.317 224 V C 1.130 177.306 176.094 0.137 0.000 1.136 224 V CA -0.844 61.526 62.300 0.116 0.000 1.035 224 V CB 1.991 33.871 31.823 0.096 0.000 1.110 224 V HN 0.743 nan 8.190 nan 0.000 0.450 225 R N 0.686 121.240 120.500 0.089 0.000 2.075 225 R HA 0.050 4.388 4.340 -0.002 0.000 0.232 225 R C 0.633 176.989 176.300 0.094 0.000 1.126 225 R CA 1.920 58.069 56.100 0.082 0.000 0.963 225 R CB 0.134 30.463 30.300 0.049 0.000 0.858 225 R HN 0.973 nan 8.270 nan 0.000 0.435 226 E N -2.697 117.524 120.200 0.035 0.000 2.429 226 E HA 0.042 4.390 4.350 -0.002 0.000 0.280 226 E C -0.007 176.384 176.600 -0.348 0.000 1.068 226 E CA -0.533 55.834 56.400 -0.055 0.000 0.837 226 E CB 1.098 30.792 29.700 -0.010 0.000 1.357 226 E HN -0.145 nan 8.360 nan 0.000 0.455 227 V N 1.048 120.583 119.914 -0.632 0.000 2.407 227 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 227 V C 2.330 178.184 176.094 -0.400 0.000 1.055 227 V CA 2.823 64.555 62.300 -0.947 0.000 1.049 227 V CB -0.671 30.679 31.823 -0.789 0.000 0.662 227 V HN 0.760 nan 8.190 nan 0.000 0.455 228 Q N -0.713 118.972 119.800 -0.192 0.000 2.167 228 Q HA -0.184 4.154 4.340 -0.002 0.000 0.202 228 Q C 2.297 178.249 176.000 -0.080 0.000 0.970 228 Q CA 2.098 57.839 55.803 -0.103 0.000 0.855 228 Q CB -0.480 28.261 28.738 0.005 0.000 0.911 228 Q HN 0.612 nan 8.270 nan 0.000 0.438 229 L N 0.524 121.700 121.223 -0.078 0.000 2.056 229 L HA -0.114 4.224 4.340 -0.002 0.000 0.207 229 L C 2.528 179.370 176.870 -0.048 0.000 1.078 229 L CA 1.245 56.059 54.840 -0.043 0.000 0.749 229 L CB -0.537 41.509 42.059 -0.021 0.000 0.901 229 L HN 0.431 nan 8.230 nan 0.000 0.433 230 A N 0.045 122.811 122.820 -0.091 0.000 1.908 230 A HA -0.216 4.102 4.320 -0.002 0.000 0.218 230 A C 2.136 179.693 177.584 -0.045 0.000 1.181 230 A CA 1.544 53.552 52.037 -0.047 0.000 0.627 230 A CB -0.689 18.279 19.000 -0.054 0.000 0.818 230 A HN 0.472 nan 8.150 nan 0.000 0.445 231 L N -0.893 120.281 121.223 -0.082 0.000 2.056 231 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 231 L C 2.844 179.684 176.870 -0.049 0.000 1.078 231 L CA 1.089 55.883 54.840 -0.076 0.000 0.749 231 L CB -0.874 41.134 42.059 -0.085 0.000 0.901 231 L HN 0.489 nan 8.230 nan 0.000 0.433 232 G N -0.028 108.754 108.800 -0.031 0.000 2.422 232 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.218 232 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.218 232 G C 1.510 176.415 174.900 0.008 0.000 1.146 232 G CA 0.362 45.459 45.100 -0.005 0.000 0.769 232 G HN 0.093 nan 8.290 nan 0.000 0.547 233 L N 0.574 121.798 121.223 0.003 0.000 2.056 233 L HA 0.003 4.342 4.340 -0.002 0.000 0.207 233 L C 3.120 179.999 176.870 0.015 0.000 1.078 233 L CA 0.741 55.589 54.840 0.012 0.000 0.749 233 L CB -0.936 41.132 42.059 0.014 0.000 0.901 233 L HN 0.089 nan 8.230 nan 0.000 0.433 234 V N -0.159 119.758 119.914 0.004 0.000 2.287 234 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 234 V C 2.680 178.805 176.094 0.051 0.000 1.053 234 V CA 1.775 64.077 62.300 0.005 0.000 1.027 234 V CB -1.162 30.635 31.823 -0.043 0.000 0.646 234 V HN 0.509 nan 8.190 nan 0.000 0.447 235 A N -0.383 122.463 122.820 0.043 0.000 2.015 235 A HA 0.017 4.336 4.320 -0.002 0.000 0.219 235 A C 2.231 179.913 177.584 0.164 0.000 1.163 235 A CA 1.691 53.796 52.037 0.113 0.000 0.646 235 A CB -0.518 18.512 19.000 0.049 0.000 0.806 235 A HN 0.599 nan 8.150 nan 0.000 0.448 236 A N -1.892 120.975 122.820 0.079 0.000 2.208 236 A HA 0.416 4.734 4.320 -0.002 0.000 0.209 236 A C 1.664 179.244 177.584 -0.006 0.000 1.161 236 A CA 1.202 53.267 52.037 0.047 0.000 0.782 236 A CB -0.687 18.332 19.000 0.031 0.000 0.816 236 A HN 1.829 nan 8.150 nan 0.000 0.477 237 G N -0.894 107.894 108.800 -0.019 0.000 2.131 237 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.201 237 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.201 237 G C 0.406 175.292 174.900 -0.025 0.000 1.000 237 G CA 0.351 45.402 45.100 -0.081 0.000 0.680 237 G HN 0.389 nan 8.290 nan 0.000 0.514 238 E N -0.091 120.110 120.200 0.001 0.000 2.442 238 E HA 0.354 4.702 4.350 -0.002 0.000 0.195 238 E C 1.560 178.171 176.600 0.017 0.000 1.030 238 E CA 1.275 57.681 56.400 0.009 0.000 0.869 238 E CB 0.667 30.375 29.700 0.014 0.000 0.857 238 E HN 1.349 nan 8.360 nan 0.000 0.505 239 G N 1.085 109.897 108.800 0.019 0.000 2.403 239 G HA2 0.121 4.080 3.960 -0.002 0.000 0.223 239 G HA3 0.121 4.080 3.960 -0.002 0.000 0.223 239 G C -1.151 173.735 174.900 -0.024 0.000 1.287 239 G CA -0.325 44.785 45.100 0.016 0.000 0.982 239 G HN 0.122 nan 8.290 nan 0.000 0.471 240 I N -2.359 118.187 120.570 -0.040 0.000 3.067 240 I HA 0.932 5.101 4.170 -0.002 0.000 0.312 240 I C -0.409 175.719 176.117 0.017 0.000 1.073 240 I CA -1.027 60.235 61.300 -0.063 0.000 1.016 240 I CB 2.244 40.165 38.000 -0.132 0.000 1.227 240 I HN 0.868 nan 8.210 nan 0.000 0.456 241 S N 2.409 118.136 115.700 0.046 0.000 2.536 241 S HA 0.672 5.141 4.470 -0.002 0.000 0.271 241 S C -1.326 173.382 174.600 0.181 0.000 1.134 241 S CA -0.523 57.764 58.200 0.145 0.000 0.897 241 S CB 1.519 64.832 63.200 0.189 0.000 1.094 241 S HN 0.532 nan 8.310 nan 0.000 0.473 242 L N 4.267 125.633 121.223 0.237 0.000 2.276 242 L HA 0.699 5.037 4.340 -0.002 0.000 0.286 242 L C -0.183 176.920 176.870 0.388 0.000 1.061 242 L CA -0.169 54.821 54.840 0.250 0.000 0.807 242 L CB 1.362 43.541 42.059 0.201 0.000 1.177 242 L HN 0.531 nan 8.230 nan 0.000 0.429 243 V N 1.790 121.920 119.914 0.360 0.000 3.049 243 V HA 0.763 4.882 4.120 -0.002 0.000 0.309 243 V C -2.751 173.525 176.094 0.303 0.000 1.148 243 V CA -2.460 60.073 62.300 0.388 0.000 0.990 243 V CB 1.981 33.989 31.823 0.307 0.000 1.039 243 V HN 0.481 nan 8.190 nan 0.000 0.430 244 P HA 0.290 nan 4.420 nan 0.000 0.268 244 P C 0.857 178.205 177.300 0.081 0.000 1.205 244 P CA 0.568 63.779 63.100 0.185 0.000 0.771 244 P CB 1.069 32.856 31.700 0.146 0.000 0.858 245 A N 2.879 125.730 122.820 0.051 0.000 1.986 245 A HA -0.218 4.100 4.320 -0.002 0.000 0.220 245 A C 2.071 179.605 177.584 -0.085 0.000 1.171 245 A CA 2.345 54.365 52.037 -0.029 0.000 0.640 245 A CB -1.697 17.297 19.000 -0.010 0.000 0.811 245 A HN 0.625 nan 8.150 nan 0.000 0.451 246 S N -1.053 114.635 115.700 -0.020 0.000 2.474 246 S HA -0.112 4.357 4.470 -0.002 0.000 0.235 246 S C 1.561 176.117 174.600 -0.073 0.000 0.997 246 S CA 1.564 59.758 58.200 -0.010 0.000 0.949 246 S CB -1.112 62.133 63.200 0.076 0.000 0.766 246 S HN 0.508 nan 8.310 nan 0.000 0.517 247 T N 2.480 116.953 114.554 -0.134 0.000 2.946 247 T HA -0.106 4.242 4.350 -0.002 0.000 0.271 247 T C 1.573 176.015 174.700 -0.431 0.000 1.104 247 T CA 1.343 63.275 62.100 -0.280 0.000 1.114 247 T CB -0.415 68.377 68.868 -0.126 0.000 0.867 247 T HN 0.595 nan 8.240 nan 0.000 0.513 248 Q N 0.661 120.129 119.800 -0.553 0.000 2.500 248 Q HA 0.004 4.342 4.340 -0.002 0.000 0.213 248 Q C 2.337 178.147 176.000 -0.315 0.000 0.974 248 Q CA 0.489 55.876 55.803 -0.693 0.000 0.918 248 Q CB -0.160 28.198 28.738 -0.633 0.000 0.980 248 Q HN 0.410 nan 8.270 nan 0.000 0.505 249 S N 0.545 116.111 115.700 -0.223 0.000 2.419 249 S HA -0.081 4.388 4.470 -0.002 0.000 0.235 249 S C 0.792 175.318 174.600 -0.125 0.000 1.019 249 S CA 0.703 58.836 58.200 -0.112 0.000 0.982 249 S CB -0.017 63.189 63.200 0.009 0.000 0.789 249 S HN 0.306 nan 8.310 nan 0.000 0.490 250 I N 2.277 122.716 120.570 -0.217 0.000 2.315 250 I HA 0.236 4.405 4.170 -0.002 0.000 0.291 250 I C -0.306 175.829 176.117 0.030 0.000 1.006 250 I CA -0.348 60.878 61.300 -0.122 0.000 1.265 250 I CB 0.855 38.725 38.000 -0.216 0.000 1.387 250 I HN 0.025 nan 8.210 nan 0.000 0.475 251 Q N 7.610 127.437 119.800 0.045 0.000 2.310 251 Q HA 0.629 4.967 4.340 -0.002 0.000 0.270 251 Q C -1.052 174.985 176.000 0.062 0.000 1.025 251 Q CA -0.553 55.305 55.803 0.092 0.000 0.772 251 Q CB 3.184 31.964 28.738 0.070 0.000 1.253 251 Q HN 0.599 nan 8.270 nan 0.000 0.450 252 L N 1.590 122.842 121.223 0.048 0.000 2.341 252 L HA 0.523 4.862 4.340 -0.002 0.000 0.267 252 L C -0.072 176.834 176.870 0.060 0.000 1.009 252 L CA -1.212 53.660 54.840 0.054 0.000 0.819 252 L CB 1.373 43.447 42.059 0.024 0.000 1.323 252 L HN 0.489 nan 8.230 nan 0.000 0.425 253 F N 3.091 123.024 119.950 -0.028 0.000 2.602 253 F HA 0.027 4.553 4.527 -0.002 0.000 0.385 253 F C 1.108 176.862 175.800 -0.077 0.000 1.063 253 F CA 0.365 58.342 58.000 -0.039 0.000 1.233 253 F CB -0.006 38.984 39.000 -0.018 0.000 1.067 253 F HN 0.634 nan 8.300 nan 0.000 0.564 254 N N 2.727 120.916 118.700 -0.851 0.000 2.753 254 N HA -0.262 4.476 4.740 -0.002 0.000 0.251 254 N C -0.849 174.321 175.510 -0.567 0.000 1.097 254 N CA 1.101 53.652 53.050 -0.831 0.000 0.786 254 N CB -1.512 36.380 38.487 -0.991 0.000 1.137 254 N HN 0.556 nan 8.380 nan 0.000 0.566 255 L N 0.088 121.104 121.223 -0.345 0.000 2.275 255 L HA 0.644 4.982 4.340 -0.002 0.000 0.288 255 L C 0.118 176.794 176.870 -0.324 0.000 1.046 255 L CA -0.210 54.443 54.840 -0.312 0.000 0.805 255 L CB 1.759 43.666 42.059 -0.254 0.000 1.193 255 L HN 0.052 nan 8.230 nan 0.000 0.426 256 S N 3.707 119.192 115.700 -0.358 0.000 2.526 256 S HA 0.625 5.094 4.470 -0.002 0.000 0.293 256 S C -1.416 172.979 174.600 -0.343 0.000 1.092 256 S CA -0.397 57.650 58.200 -0.256 0.000 0.980 256 S CB 0.652 63.757 63.200 -0.159 0.000 1.048 256 S HN 0.441 nan 8.310 nan 0.000 0.483 257 Y N 2.602 122.870 120.300 -0.053 0.000 2.342 257 Y HA 0.494 5.043 4.550 -0.002 0.000 0.338 257 Y C 0.006 175.886 175.900 -0.032 0.000 0.965 257 Y CA -0.731 57.346 58.100 -0.037 0.000 1.159 257 Y CB 1.315 39.754 38.460 -0.034 0.000 1.157 257 Y HN 0.317 nan 8.280 nan 0.000 0.486 258 V N 6.202 126.168 119.914 0.087 0.000 2.394 258 V HA 0.363 4.481 4.120 -0.002 0.000 0.282 258 V C -2.178 173.939 176.094 0.038 0.000 1.031 258 V CA -2.507 59.817 62.300 0.040 0.000 0.881 258 V CB 1.398 33.224 31.823 0.005 0.000 0.982 258 V HN 0.574 nan 8.190 nan 0.000 0.451 259 P HA 0.108 nan 4.420 nan 0.000 0.266 259 P C -0.802 176.469 177.300 -0.048 0.000 1.195 259 P CA -0.192 62.901 63.100 -0.011 0.000 0.768 259 P CB 0.449 32.132 31.700 -0.028 0.000 0.838 260 L N 4.305 125.498 121.223 -0.050 0.000 2.280 260 L HA 0.250 4.588 4.340 -0.002 0.000 0.287 260 L C 0.562 177.357 176.870 -0.124 0.000 1.023 260 L CA 0.070 54.856 54.840 -0.089 0.000 0.819 260 L CB 0.657 42.687 42.059 -0.048 0.000 1.212 260 L HN 0.343 nan 8.230 nan 0.000 0.420 261 L N 1.911 122.989 121.223 -0.242 0.000 2.375 261 L HA 0.122 4.460 4.340 -0.002 0.000 0.215 261 L C 0.011 176.835 176.870 -0.077 0.000 1.108 261 L CA -0.045 54.655 54.840 -0.233 0.000 0.830 261 L CB -0.163 41.596 42.059 -0.500 0.000 0.959 261 L HN 0.646 nan 8.230 nan 0.000 0.457 262 D N 1.151 121.537 120.400 -0.023 0.000 2.531 262 D HA -0.026 4.613 4.640 -0.002 0.000 0.239 262 D C -1.538 174.756 176.300 -0.009 0.000 1.144 262 D CA -0.664 53.346 54.000 0.017 0.000 0.869 262 D CB 0.469 41.235 40.800 -0.056 0.000 1.160 262 D HN -0.037 nan 8.370 nan 0.000 0.484 263 P HA -0.136 nan 4.420 nan 0.000 0.219 263 P C 0.591 177.902 177.300 0.019 0.000 1.146 263 P CA 0.921 64.026 63.100 0.009 0.000 0.808 263 P CB 0.141 31.849 31.700 0.014 0.000 0.779 264 D N -0.963 119.457 120.400 0.035 0.000 2.339 264 D HA 0.055 4.694 4.640 -0.002 0.000 0.217 264 D C 0.612 176.937 176.300 0.041 0.000 1.050 264 D CA -0.108 53.929 54.000 0.061 0.000 0.856 264 D CB -0.758 40.106 40.800 0.106 0.000 0.922 264 D HN 0.006 nan 8.370 nan 0.000 0.518 265 A N 1.561 124.379 122.820 -0.003 0.000 3.063 265 A HA 0.460 4.778 4.320 -0.002 0.000 0.263 265 A C 0.623 178.223 177.584 0.026 0.000 1.736 265 A CA -0.536 51.483 52.037 -0.030 0.000 1.408 265 A CB -1.326 17.633 19.000 -0.069 0.000 1.108 265 A HN 0.517 nan 8.150 nan 0.000 0.621 266 I N -3.239 117.383 120.570 0.087 0.000 3.145 266 I HA 0.851 5.019 4.170 -0.002 0.000 0.313 266 I C -0.561 175.651 176.117 0.159 0.000 1.122 266 I CA -0.821 60.536 61.300 0.095 0.000 0.987 266 I CB 2.421 40.449 38.000 0.047 0.000 1.236 266 I HN 0.039 nan 8.210 nan 0.000 0.453 267 T N 3.102 117.720 114.554 0.107 0.000 2.971 267 T HA 0.587 4.936 4.350 -0.002 0.000 0.304 267 T C -2.958 171.764 174.700 0.037 0.000 1.038 267 T CA -1.405 60.750 62.100 0.091 0.000 1.007 267 T CB 2.120 71.147 68.868 0.264 0.000 1.055 267 T HN 0.630 nan 8.240 nan 0.000 0.451 268 P HA 0.561 nan 4.420 nan 0.000 0.284 268 P C -1.003 176.289 177.300 -0.013 0.000 1.258 268 P CA -0.613 62.429 63.100 -0.097 0.000 0.824 268 P CB 1.154 32.762 31.700 -0.153 0.000 1.038 269 I N 2.529 123.042 120.570 -0.094 0.000 2.418 269 I HA 0.357 4.525 4.170 -0.002 0.000 0.287 269 I C -0.428 175.634 176.117 -0.091 0.000 1.008 269 I CA -0.785 60.543 61.300 0.047 0.000 1.104 269 I CB 1.147 39.240 38.000 0.154 0.000 1.264 269 I HN 0.277 nan 8.210 nan 0.000 0.438 270 Y N 5.736 126.100 120.300 0.107 0.000 2.468 270 Y HA 0.576 5.124 4.550 -0.002 0.000 0.342 270 Y C -0.218 175.657 175.900 -0.042 0.000 1.021 270 Y CA -0.796 57.321 58.100 0.028 0.000 1.079 270 Y CB 2.336 40.798 38.460 0.003 0.000 1.226 270 Y HN 0.406 nan 8.280 nan 0.000 0.460 271 I N 2.596 123.166 120.570 -0.001 0.000 2.355 271 I HA 0.739 4.908 4.170 -0.002 0.000 0.288 271 I C -0.869 175.176 176.117 -0.121 0.000 0.999 271 I CA -0.378 60.773 61.300 -0.249 0.000 1.163 271 I CB 0.363 38.082 38.000 -0.469 0.000 1.316 271 I HN 0.709 nan 8.210 nan 0.000 0.454 272 A N 7.439 130.189 122.820 -0.118 0.000 2.324 272 A HA 0.810 5.129 4.320 -0.002 0.000 0.330 272 A C -0.730 176.801 177.584 -0.088 0.000 1.165 272 A CA -0.384 51.607 52.037 -0.077 0.000 0.813 272 A CB 1.373 20.335 19.000 -0.064 0.000 1.197 272 A HN 0.792 nan 8.150 nan 0.000 0.484 273 V N -0.190 119.684 119.914 -0.067 0.000 3.160 273 V HA 0.665 4.783 4.120 -0.002 0.000 0.310 273 V C -0.142 175.915 176.094 -0.061 0.000 1.181 273 V CA -1.439 60.816 62.300 -0.075 0.000 1.047 273 V CB 1.281 33.048 31.823 -0.093 0.000 1.068 273 V HN 0.969 nan 8.190 nan 0.000 0.441 274 R N 1.850 122.313 120.500 -0.063 0.000 2.698 274 R HA 0.182 4.520 4.340 -0.002 0.000 0.266 274 R C 0.204 176.478 176.300 -0.043 0.000 1.026 274 R CA -0.077 55.994 56.100 -0.049 0.000 1.102 274 R CB 0.080 30.352 30.300 -0.047 0.000 0.978 274 R HN 0.854 nan 8.270 nan 0.000 0.436 278 E N 1.353 121.386 120.200 -0.279 0.000 2.442 278 E HA 0.097 4.445 4.350 -0.002 0.000 0.262 278 E C -0.075 176.236 176.600 -0.481 0.000 1.004 278 E CA 0.432 56.486 56.400 -0.577 0.000 0.928 278 E CB 0.697 29.666 29.700 -1.219 0.000 0.937 278 E HN 0.461 nan 8.360 nan 0.000 0.446 279 S N 1.375 116.864 115.700 -0.351 0.000 2.608 279 S HA 0.061 4.529 4.470 -0.002 0.000 0.261 279 S C 1.054 175.521 174.600 -0.221 0.000 1.314 279 S CA -0.303 57.765 58.200 -0.219 0.000 0.992 279 S CB 1.112 64.228 63.200 -0.140 0.000 0.935 279 S HN 0.505 nan 8.310 nan 0.000 0.564 280 T N 0.767 115.197 114.554 -0.207 0.000 2.720 280 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 280 T C 1.310 175.943 174.700 -0.113 0.000 1.037 280 T CA 2.022 64.013 62.100 -0.182 0.000 1.144 280 T CB -0.797 67.864 68.868 -0.344 0.000 0.864 280 T HN 0.678 nan 8.240 nan 0.000 0.444 281 Y N 0.630 120.907 120.300 -0.038 0.000 2.224 281 Y HA -0.000 4.549 4.550 -0.002 0.000 0.289 281 Y C 2.340 178.190 175.900 -0.084 0.000 1.146 281 Y CA 0.397 58.481 58.100 -0.027 0.000 1.182 281 Y CB -0.380 38.067 38.460 -0.022 0.000 0.983 281 Y HN 0.173 nan 8.280 nan 0.000 0.524 282 I N -1.370 119.134 120.570 -0.110 0.000 2.286 282 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 282 I C 1.759 177.502 176.117 -0.624 0.000 1.104 282 I CA 1.319 62.369 61.300 -0.417 0.000 1.397 282 I CB -0.476 37.180 38.000 -0.572 0.000 1.072 282 I HN 0.237 nan 8.210 nan 0.000 0.417 283 Y N -0.014 120.029 120.300 -0.429 0.000 2.224 283 Y HA -0.295 4.253 4.550 -0.004 0.000 0.289 283 Y C 3.019 178.838 175.900 -0.136 0.000 1.146 283 Y CA 1.370 59.264 58.100 -0.344 0.000 1.182 283 Y CB -0.182 38.169 38.460 -0.183 0.000 0.983 283 Y HN 0.123 nan 8.280 nan 0.000 0.524 284 S N 0.075 115.855 115.700 0.134 0.000 2.383 284 S HA -0.175 4.294 4.470 -0.002 0.000 0.227 284 S C 1.957 176.721 174.600 0.275 0.000 1.026 284 S CA 1.050 59.400 58.200 0.249 0.000 0.981 284 S CB -0.484 62.931 63.200 0.359 0.000 0.818 284 S HN 0.385 nan 8.310 nan 0.000 0.472 285 L N 0.852 122.132 121.223 0.094 0.000 2.056 285 L HA 0.026 4.365 4.340 -0.002 0.000 0.207 285 L C 1.925 178.811 176.870 0.027 0.000 1.078 285 L CA 1.834 56.580 54.840 -0.157 0.000 0.749 285 L CB -1.082 40.701 42.059 -0.461 0.000 0.901 285 L HN 0.321 nan 8.230 nan 0.000 0.433 286 Y N 0.999 121.227 120.300 -0.120 0.000 2.165 286 Y HA -0.262 4.285 4.550 -0.004 0.000 0.286 286 Y C 2.639 178.441 175.900 -0.163 0.000 1.155 286 Y CA 1.503 59.481 58.100 -0.203 0.000 1.164 286 Y CB -1.182 37.147 38.460 -0.218 0.000 0.978 286 Y HN 0.573 nan 8.280 nan 0.000 0.513 287 E N -1.354 118.911 120.200 0.109 0.000 2.150 287 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 287 E C 1.780 178.433 176.600 0.089 0.000 0.985 287 E CA 1.639 58.085 56.400 0.077 0.000 0.814 287 E CB -0.712 29.048 29.700 0.100 0.000 0.752 287 E HN 0.233 nan 8.360 nan 0.000 0.466 288 T N 1.712 116.346 114.554 0.133 0.000 2.708 288 T HA -0.114 4.234 4.350 -0.002 0.000 0.266 288 T C 1.930 176.681 174.700 0.085 0.000 1.037 288 T CA 1.507 63.693 62.100 0.142 0.000 1.146 288 T CB -0.266 68.741 68.868 0.231 0.000 0.865 288 T HN 0.166 nan 8.240 nan 0.000 0.435 289 I N 0.770 121.365 120.570 0.042 0.000 2.179 289 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 289 I C 2.816 178.919 176.117 -0.023 0.000 1.088 289 I CA 1.353 62.632 61.300 -0.035 0.000 1.357 289 I CB -0.391 37.502 38.000 -0.178 0.000 1.051 289 I HN 0.139 nan 8.210 nan 0.000 0.409 290 R N 0.230 120.737 120.500 0.012 0.000 2.091 290 R HA -0.251 4.087 4.340 -0.002 0.000 0.238 290 R C 2.320 178.699 176.300 0.133 0.000 1.136 290 R CA 1.667 57.886 56.100 0.199 0.000 0.959 290 R CB -0.433 29.971 30.300 0.174 0.000 0.856 290 R HN 0.339 nan 8.270 nan 0.000 0.437 291 Q N 0.709 120.513 119.800 0.006 0.000 2.046 291 Q HA -0.094 4.245 4.340 -0.002 0.000 0.200 291 Q C 1.968 177.710 176.000 -0.429 0.000 0.975 291 Q CA 1.329 56.997 55.803 -0.224 0.000 0.836 291 Q CB 0.023 28.642 28.738 -0.197 0.000 0.896 291 Q HN 0.174 nan 8.270 nan 0.000 0.428 292 I N -0.186 120.322 120.570 -0.102 0.000 2.226 292 I HA -0.248 3.920 4.170 -0.002 0.000 0.245 292 I C 1.810 178.058 176.117 0.219 0.000 1.100 292 I CA 1.402 62.748 61.300 0.076 0.000 1.374 292 I CB -1.262 36.888 38.000 0.250 0.000 1.057 292 I HN 0.262 nan 8.210 nan 0.000 0.413 293 Y N 1.201 121.555 120.300 0.091 0.000 2.293 293 Y HA -0.082 4.467 4.550 -0.002 0.000 0.291 293 Y C 2.650 178.555 175.900 0.009 0.000 1.137 293 Y CA 0.806 59.015 58.100 0.182 0.000 1.202 293 Y CB -1.031 37.666 38.460 0.395 0.000 0.990 293 Y HN 0.129 nan 8.280 nan 0.000 0.537 294 A N -0.925 121.971 122.820 0.127 0.000 1.930 294 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 294 A C 2.024 179.640 177.584 0.054 0.000 1.175 294 A CA 1.231 53.291 52.037 0.039 0.000 0.627 294 A CB -1.292 17.711 19.000 0.006 0.000 0.815 294 A HN 0.588 nan 8.150 nan 0.000 0.443 295 Y N -0.918 119.389 120.300 0.011 0.000 2.274 295 Y HA -0.176 4.373 4.550 -0.002 0.000 0.290 295 Y C 2.422 178.236 175.900 -0.144 0.000 1.145 295 Y CA 1.026 59.102 58.100 -0.040 0.000 1.203 295 Y CB 0.049 38.504 38.460 -0.008 0.000 0.984 295 Y HN 0.360 nan 8.280 nan 0.000 0.533 296 E N -0.196 119.930 120.200 -0.123 0.000 2.481 296 E HA 0.080 4.429 4.350 -0.002 0.000 0.195 296 E C 1.527 177.756 176.600 -0.618 0.000 1.047 296 E CA 0.695 56.808 56.400 -0.478 0.000 0.867 296 E CB -0.030 29.143 29.700 -0.877 0.000 0.858 296 E HN 0.414 nan 8.360 nan 0.000 0.513 297 G N -0.388 108.207 108.800 -0.341 0.000 2.157 297 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.248 297 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.248 297 G C 0.147 174.981 174.900 -0.109 0.000 0.979 297 G CA 0.103 45.089 45.100 -0.191 0.000 0.650 297 G HN 0.280 nan 8.290 nan 0.000 0.529 298 F N 1.703 121.618 119.950 -0.057 0.000 2.459 298 F HA 0.448 4.973 4.527 -0.002 0.000 0.346 298 F C 1.460 177.203 175.800 -0.095 0.000 1.128 298 F CA 0.252 58.191 58.000 -0.101 0.000 1.268 298 F CB 0.935 39.840 39.000 -0.159 0.000 1.161 298 F HN 0.140 nan 8.300 nan 0.000 0.583 299 T N -0.154 114.447 114.554 0.078 0.000 2.767 299 T HA 0.353 4.702 4.350 -0.002 0.000 0.284 299 T C -0.691 173.908 174.700 -0.169 0.000 0.973 299 T CA -1.051 61.031 62.100 -0.029 0.000 0.996 299 T CB 1.020 69.874 68.868 -0.024 0.000 0.927 299 T HN 0.649 nan 8.240 nan 0.000 0.456 300 E N 3.350 123.418 120.200 -0.221 0.000 2.227 300 E HA 0.560 4.908 4.350 -0.002 0.000 0.282 300 E C -2.440 174.035 176.600 -0.207 0.000 1.015 300 E CA -2.054 54.079 56.400 -0.445 0.000 0.823 300 E CB 0.148 29.569 29.700 -0.465 0.000 1.081 300 E HN 0.374 nan 8.360 nan 0.000 0.396 301 P HA 0.059 nan 4.420 nan 0.000 0.271 301 P C -2.017 175.326 177.300 0.071 0.000 1.244 301 P CA -1.084 61.990 63.100 -0.043 0.000 0.793 301 P CB -0.059 31.625 31.700 -0.027 0.000 0.984 302 P HA -0.057 nan 4.420 nan 0.000 0.216 302 P C 0.137 177.528 177.300 0.151 0.000 1.153 302 P CA 1.321 64.484 63.100 0.105 0.000 0.844 302 P CB -0.033 31.707 31.700 0.067 0.000 0.787 303 N N -0.860 117.925 118.700 0.141 0.000 3.052 303 N HA 0.019 4.758 4.740 -0.002 0.000 0.302 303 N C 0.076 175.716 175.510 0.217 0.000 1.332 303 N CA -0.114 53.026 53.050 0.150 0.000 1.129 303 N CB -0.467 38.082 38.487 0.103 0.000 1.436 303 N HN 0.236 nan 8.380 nan 0.000 0.536 304 W N 0.592 121.902 121.300 0.016 0.000 2.241 304 W HA 0.390 5.048 4.660 -0.003 0.000 0.642 304 W C 0.103 176.576 176.519 -0.077 0.000 1.706 304 W CA -0.402 56.925 57.345 -0.031 0.000 0.954 304 W CB -0.462 28.983 29.460 -0.025 0.000 3.388 304 W HN -0.094 nan 8.180 nan 0.000 0.722 305 L N 2.896 123.793 121.223 -0.544 0.000 2.410 305 L HA 0.083 4.422 4.340 -0.002 0.000 0.273 305 L C 0.482 177.161 176.870 -0.318 0.000 1.144 305 L CA 0.076 54.453 54.840 -0.771 0.000 0.863 305 L CB 0.288 41.623 42.059 -1.207 0.000 1.140 305 L HN 0.230 nan 8.230 nan 0.000 0.463 306 E N 1.969 122.080 120.200 -0.148 0.000 2.390 306 E HA 0.170 4.519 4.350 -0.002 0.000 0.261 306 E C -0.934 175.702 176.600 0.060 0.000 1.076 306 E CA -0.372 56.100 56.400 0.120 0.000 0.905 306 E CB 0.767 30.621 29.700 0.257 0.000 0.984 306 E HN 0.446 nan 8.360 nan 0.000 0.427 307 H N -0.560 118.447 119.070 -0.104 0.000 2.615 307 H HA 0.164 4.718 4.556 -0.003 0.000 0.346 307 H C -0.273 174.485 175.328 -0.951 0.000 1.200 307 H CA -0.637 55.154 56.048 -0.428 0.000 1.264 307 H CB 0.751 30.317 29.762 -0.326 0.000 1.699 307 H HN 0.436 nan 8.280 nan 0.000 0.567 308 H N 1.785 120.172 119.070 -1.139 0.000 2.764 308 H HA 0.100 4.655 4.556 -0.002 0.000 0.341 308 H C -0.511 174.359 175.328 -0.764 0.000 1.072 308 H CA -0.039 55.395 56.048 -1.024 0.000 1.444 308 H CB 0.315 29.605 29.762 -0.786 0.000 1.458 308 H HN 0.626 nan 8.280 nan 0.000 0.572 309 H N 3.146 121.740 119.070 -0.792 0.000 2.693 309 H HA 0.239 4.795 4.556 -0.000 0.000 0.348 309 H C -0.190 174.664 175.328 -0.790 0.000 1.222 309 H CA -0.650 55.030 56.048 -0.613 0.000 1.270 309 H CB 1.169 30.765 29.762 -0.278 0.000 1.798 309 H HN 0.736 nan 8.280 nan 0.000 0.592 310 H N 0.000 119.003 119.070 -0.112 0.000 2.539 310 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 310 H CA 0.000 55.999 56.048 -0.082 0.000 1.023 310 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 310 H HN 0.000 nan 8.280 nan 0.000 0.496