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 1z9h_1_D DATA FIRST_RESID 100 DATA SEQUENCE LQLTLYQYKT CPFCSKVRAF LDFHALPYQV VEVNPVLRAE IKFSSYRKVP DATA SEQUENCE ILVAQEGESS QQLNDSSVII SALKTYLVSG QPLEEIITYY PAMKAVNDQG DATA SEQUENCE KEVTEFGNKY WLMLNEKEAQ QVYSGKEART EEMKWRQWAD DWLVHLISPN DATA SEQUENCE VYRTPTEALA SFDYIVREGK FGAVEGAVAK YMGAAAMYLI SKRLKSRHRL DATA SEQUENCE QDNVREDLYE AADKWVAAVG KDRPFMGGQK PNLADLAVYG VLRVMEGLDA DATA SEQUENCE FDDLMQHTHI QPWYLRVERA ITEA 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.874 176.870 0.006 0.000 1.165 100 L CA 0.000 54.845 54.840 0.009 0.000 0.813 100 L CB 0.000 42.076 42.059 0.028 0.000 0.961 101 Q N 3.825 123.622 119.800 -0.005 0.000 2.278 101 Q HA 0.522 4.862 4.340 -0.001 0.000 0.257 101 Q C -1.129 174.874 176.000 0.004 0.000 0.928 101 Q CA -0.836 54.968 55.803 0.001 0.000 0.932 101 Q CB 2.620 31.353 28.738 -0.009 0.000 1.221 101 Q HN 0.312 nan 8.270 nan 0.000 0.434 102 L N 2.696 123.940 121.223 0.035 0.000 2.287 102 L HA 0.426 4.765 4.340 -0.001 0.000 0.287 102 L C -0.174 176.735 176.870 0.065 0.000 1.022 102 L CA -0.043 54.828 54.840 0.051 0.000 0.814 102 L CB 1.686 43.799 42.059 0.090 0.000 1.217 102 L HN 0.533 nan 8.230 nan 0.000 0.420 103 T N 4.437 119.003 114.554 0.019 0.000 2.786 103 T HA 0.521 4.871 4.350 -0.001 0.000 0.283 103 T C -0.581 174.069 174.700 -0.083 0.000 0.992 103 T CA -0.361 61.701 62.100 -0.063 0.000 0.954 103 T CB 1.448 70.233 68.868 -0.138 0.000 0.934 103 T HN 0.300 nan 8.240 nan 0.000 0.440 104 L N 4.629 125.792 121.223 -0.100 0.000 2.276 104 L HA 0.524 4.864 4.340 -0.001 0.000 0.286 104 L C -1.444 175.325 176.870 -0.168 0.000 1.024 104 L CA -0.669 54.132 54.840 -0.065 0.000 0.826 104 L CB 0.125 42.159 42.059 -0.042 0.000 1.211 104 L HN 0.552 nan 8.230 nan 0.000 0.422 105 Y N 4.530 124.848 120.300 0.031 0.000 2.365 105 Y HA 0.550 5.099 4.550 -0.001 0.000 0.340 105 Y C 0.360 176.211 175.900 -0.082 0.000 1.016 105 Y CA -0.110 57.992 58.100 0.004 0.000 1.196 105 Y CB 0.849 39.343 38.460 0.055 0.000 1.167 105 Y HN 0.693 nan 8.280 nan 0.000 0.509 106 Q N 0.291 120.071 119.800 -0.034 0.000 2.707 106 Q HA 0.561 4.901 4.340 -0.001 0.000 0.307 106 Q C -2.180 173.716 176.000 -0.174 0.000 0.934 106 Q CA -1.228 54.501 55.803 -0.123 0.000 0.753 106 Q CB 1.738 30.468 28.738 -0.013 0.000 1.478 106 Q HN 0.420 nan 8.270 nan 0.000 0.458 107 Y N 0.697 121.019 120.300 0.038 0.000 2.464 107 Y HA 0.312 4.861 4.550 -0.001 0.000 0.326 107 Y C 0.844 176.731 175.900 -0.021 0.000 0.969 107 Y CA -1.544 56.553 58.100 -0.005 0.000 1.270 107 Y CB 1.565 40.026 38.460 0.002 0.000 1.103 107 Y HN 0.887 nan 8.280 nan 0.000 0.491 108 K N 1.209 121.671 120.400 0.103 0.000 2.052 108 K HA -0.227 4.092 4.320 -0.001 0.000 0.215 108 K C 1.498 178.088 176.600 -0.017 0.000 1.053 108 K CA 2.593 58.899 56.287 0.031 0.000 0.934 108 K CB -0.214 32.285 32.500 -0.001 0.000 0.717 108 K HN 0.686 nan 8.250 nan 0.000 0.450 109 T N -1.684 112.810 114.554 -0.099 0.000 3.215 109 T HA 0.050 4.399 4.350 -0.001 0.000 0.254 109 T C 0.837 175.478 174.700 -0.098 0.000 1.149 109 T CA 0.083 62.074 62.100 -0.182 0.000 1.042 109 T CB -1.156 67.433 68.868 -0.465 0.000 0.966 109 T HN 0.336 nan 8.240 nan 0.000 0.534 110 C N 3.653 122.943 119.300 -0.016 0.000 2.452 110 C HA 0.471 4.930 4.460 -0.001 0.000 0.379 110 C C -0.781 174.139 174.990 -0.118 0.000 1.275 110 C CA -2.264 56.738 59.018 -0.027 0.000 2.056 110 C CB 1.306 29.147 27.740 0.167 0.000 2.506 110 C HN 0.257 nan 8.230 nan 0.000 0.560 111 P HA -0.096 nan 4.420 nan 0.000 0.222 111 P C 1.194 178.312 177.300 -0.303 0.000 1.147 111 P CA 1.679 64.560 63.100 -0.365 0.000 0.790 111 P CB -0.070 31.315 31.700 -0.525 0.000 0.780 112 F N -0.270 119.700 119.950 0.034 0.000 2.293 112 F HA -0.088 4.438 4.527 -0.001 0.000 0.297 112 F C 2.554 178.367 175.800 0.021 0.000 1.089 112 F CA 0.550 58.569 58.000 0.031 0.000 1.377 112 F CB -1.051 37.977 39.000 0.047 0.000 1.051 112 F HN -0.027 nan 8.300 nan 0.000 0.511 113 C N -1.281 118.117 119.300 0.164 0.000 2.485 113 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 113 C C 3.042 178.070 174.990 0.064 0.000 1.356 113 C CA 0.910 59.985 59.018 0.096 0.000 1.747 113 C CB -0.887 26.900 27.740 0.079 0.000 2.001 113 C HN 0.516 nan 8.230 nan 0.000 0.501 114 S N 0.769 116.492 115.700 0.039 0.000 2.382 114 S HA -0.174 4.295 4.470 -0.001 0.000 0.228 114 S C 1.914 176.551 174.600 0.062 0.000 1.027 114 S CA 1.438 59.657 58.200 0.030 0.000 0.991 114 S CB -0.268 62.916 63.200 -0.025 0.000 0.823 114 S HN 0.635 nan 8.310 nan 0.000 0.469 115 K N 0.224 120.665 120.400 0.068 0.000 2.063 115 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 115 K C 1.997 178.677 176.600 0.133 0.000 1.048 115 K CA 1.666 58.017 56.287 0.107 0.000 0.928 115 K CB -0.304 32.267 32.500 0.118 0.000 0.713 115 K HN 0.304 nan 8.250 nan 0.000 0.442 116 V N 0.888 120.860 119.914 0.096 0.000 2.453 116 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 116 V C 2.201 178.346 176.094 0.086 0.000 1.048 116 V CA 1.418 63.768 62.300 0.083 0.000 1.049 116 V CB -0.450 31.374 31.823 0.001 0.000 0.672 116 V HN 0.259 nan 8.190 nan 0.000 0.457 117 R N 0.173 120.704 120.500 0.052 0.000 2.066 117 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 117 R C 2.495 178.886 176.300 0.152 0.000 1.131 117 R CA 1.412 57.544 56.100 0.054 0.000 0.955 117 R CB -0.572 29.797 30.300 0.116 0.000 0.851 117 R HN 0.515 nan 8.270 nan 0.000 0.432 118 A N 0.650 123.590 122.820 0.200 0.000 1.948 118 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 118 A C 1.921 179.664 177.584 0.264 0.000 1.177 118 A CA 1.410 53.601 52.037 0.257 0.000 0.636 118 A CB -0.630 18.564 19.000 0.323 0.000 0.815 118 A HN 0.457 nan 8.150 nan 0.000 0.449 119 F N 0.208 120.247 119.950 0.148 0.000 2.098 119 F HA -0.036 4.490 4.527 -0.001 0.000 0.294 119 F C 1.915 177.899 175.800 0.307 0.000 1.107 119 F CA 1.580 59.720 58.000 0.233 0.000 1.234 119 F CB -0.274 38.803 39.000 0.128 0.000 1.002 119 F HN 0.123 nan 8.300 nan 0.000 0.472 120 L N 0.443 121.626 121.223 -0.068 0.000 2.012 120 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 120 L C 2.200 179.065 176.870 -0.008 0.000 1.073 120 L CA 1.631 56.352 54.840 -0.199 0.000 0.748 120 L CB -0.911 40.963 42.059 -0.310 0.000 0.891 120 L HN 0.169 nan 8.230 nan 0.000 0.431 121 D N -0.285 120.185 120.400 0.118 0.000 2.104 121 D HA -0.243 4.396 4.640 -0.001 0.000 0.194 121 D C 1.914 178.219 176.300 0.009 0.000 0.994 121 D CA 1.324 55.398 54.000 0.123 0.000 0.830 121 D CB -0.378 40.513 40.800 0.152 0.000 0.959 121 D HN 0.247 nan 8.370 nan 0.000 0.452 122 F N 0.970 120.836 119.950 -0.139 0.000 2.161 122 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 122 F C 1.947 177.506 175.800 -0.401 0.000 1.089 122 F CA 1.459 59.287 58.000 -0.286 0.000 1.282 122 F CB 0.031 38.819 39.000 -0.352 0.000 1.010 122 F HN 0.122 nan 8.300 nan 0.000 0.485 123 H N 0.185 119.052 119.070 -0.339 0.000 2.524 123 H HA 0.388 4.943 4.556 -0.001 0.000 0.280 123 H C 1.447 176.605 175.328 -0.283 0.000 1.018 123 H CA 0.485 56.297 56.048 -0.394 0.000 1.165 123 H CB -0.346 29.169 29.762 -0.412 0.000 1.411 123 H HN 0.271 nan 8.280 nan 0.000 0.569 124 A N 1.244 123.966 122.820 -0.163 0.000 2.704 124 A HA -0.222 4.097 4.320 -0.001 0.000 0.299 124 A C 0.295 177.862 177.584 -0.027 0.000 1.507 124 A CA 0.306 52.286 52.037 -0.095 0.000 0.776 124 A CB -2.500 16.418 19.000 -0.136 0.000 1.027 124 A HN 0.397 nan 8.150 nan 0.000 0.475 125 L N 0.933 122.168 121.223 0.020 0.000 2.305 125 L HA 0.434 4.774 4.340 -0.001 0.000 0.281 125 L C -1.616 175.355 176.870 0.168 0.000 1.085 125 L CA -1.946 52.934 54.840 0.067 0.000 0.813 125 L CB 1.111 43.191 42.059 0.035 0.000 1.157 125 L HN 0.267 nan 8.230 nan 0.000 0.436 126 P HA 0.270 nan 4.420 nan 0.000 0.286 126 P C -1.654 175.731 177.300 0.141 0.000 1.269 126 P CA -0.086 63.041 63.100 0.044 0.000 0.787 126 P CB 0.782 32.478 31.700 -0.008 0.000 0.920 127 Y N -1.030 119.251 120.300 -0.031 0.000 2.638 127 Y HA 0.544 5.093 4.550 -0.001 0.000 0.335 127 Y C -1.034 174.836 175.900 -0.050 0.000 1.155 127 Y CA -1.246 56.832 58.100 -0.037 0.000 1.046 127 Y CB 1.049 39.494 38.460 -0.025 0.000 1.303 127 Y HN 0.232 nan 8.280 nan 0.000 0.460 128 Q N 1.735 121.566 119.800 0.052 0.000 2.306 128 Q HA 0.655 4.994 4.340 -0.001 0.000 0.265 128 Q C -1.166 174.850 176.000 0.027 0.000 1.022 128 Q CA -1.373 54.400 55.803 -0.050 0.000 0.853 128 Q CB 3.259 31.954 28.738 -0.073 0.000 1.327 128 Q HN 0.798 nan 8.270 nan 0.000 0.449 129 V N -0.687 119.214 119.914 -0.021 0.000 2.487 129 V HA 0.680 4.799 4.120 -0.001 0.000 0.298 129 V C -0.537 175.492 176.094 -0.109 0.000 1.028 129 V CA -0.806 61.481 62.300 -0.022 0.000 0.860 129 V CB 1.471 33.341 31.823 0.078 0.000 0.991 129 V HN 0.526 nan 8.190 nan 0.000 0.427 130 V N 3.102 122.885 119.914 -0.219 0.000 2.347 130 V HA 0.679 4.798 4.120 -0.001 0.000 0.280 130 V C -0.116 175.937 176.094 -0.069 0.000 1.021 130 V CA -0.254 61.946 62.300 -0.168 0.000 0.847 130 V CB 1.201 32.861 31.823 -0.271 0.000 0.990 130 V HN 1.136 nan 8.190 nan 0.000 0.444 131 E N 4.787 124.979 120.200 -0.015 0.000 2.324 131 E HA 0.389 4.738 4.350 -0.001 0.000 0.271 131 E C -0.493 176.130 176.600 0.038 0.000 1.028 131 E CA 0.012 56.422 56.400 0.016 0.000 0.890 131 E CB 1.302 31.016 29.700 0.022 0.000 1.004 131 E HN 0.751 nan 8.360 nan 0.000 0.431 132 V N 5.159 125.098 119.914 0.042 0.000 2.567 132 V HA 0.161 4.280 4.120 -0.001 0.000 0.289 132 V C 0.502 176.661 176.094 0.108 0.000 1.049 132 V CA -0.867 61.473 62.300 0.066 0.000 0.969 132 V CB 1.396 33.180 31.823 -0.065 0.000 0.995 132 V HN 0.681 nan 8.190 nan 0.000 0.471 133 N N 6.504 125.221 118.700 0.027 0.000 2.402 133 N HA 0.177 4.917 4.740 -0.001 0.000 0.252 133 N C -1.445 174.009 175.510 -0.093 0.000 1.118 133 N CA -1.821 51.149 53.050 -0.134 0.000 0.945 133 N CB 1.742 40.168 38.487 -0.103 0.000 1.147 133 N HN 0.331 nan 8.380 nan 0.000 0.495 134 P HA -0.149 nan 4.420 nan 0.000 0.218 134 P C 1.253 178.482 177.300 -0.118 0.000 1.146 134 P CA 0.881 63.830 63.100 -0.251 0.000 0.813 134 P CB 0.520 31.908 31.700 -0.521 0.000 0.778 135 V N -0.875 118.965 119.914 -0.123 0.000 2.379 135 V HA -0.077 4.042 4.120 -0.001 0.000 0.243 135 V C 2.536 178.631 176.094 0.001 0.000 1.035 135 V CA 1.423 63.718 62.300 -0.008 0.000 1.035 135 V CB -0.801 31.054 31.823 0.053 0.000 0.673 135 V HN 0.005 nan 8.190 nan 0.000 0.457 136 L N -1.420 119.797 121.223 -0.010 0.000 2.470 136 L HA 0.292 4.631 4.340 -0.001 0.000 0.219 136 L C 1.177 178.052 176.870 0.008 0.000 1.071 136 L CA 0.044 54.887 54.840 0.005 0.000 0.850 136 L CB -0.098 41.967 42.059 0.009 0.000 1.040 136 L HN 0.167 nan 8.230 nan 0.000 0.475 137 R N -0.082 120.428 120.500 0.015 0.000 3.627 137 R HA -0.259 4.080 4.340 -0.001 0.000 0.281 137 R C 1.378 177.686 176.300 0.012 0.000 1.140 137 R CA 0.358 56.475 56.100 0.030 0.000 0.761 137 R CB -2.176 28.143 30.300 0.031 0.000 1.181 137 R HN 0.463 nan 8.270 nan 0.000 0.472 138 A N 1.621 124.454 122.820 0.023 0.000 1.978 138 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 138 A C 2.028 179.649 177.584 0.061 0.000 1.170 138 A CA 1.618 53.674 52.037 0.032 0.000 0.636 138 A CB -0.221 18.801 19.000 0.036 0.000 0.810 138 A HN 0.553 nan 8.150 nan 0.000 0.448 139 E N -0.559 119.694 120.200 0.090 0.000 2.472 139 E HA -0.087 4.262 4.350 -0.001 0.000 0.200 139 E C 0.862 177.583 176.600 0.201 0.000 1.046 139 E CA 0.543 57.050 56.400 0.179 0.000 0.871 139 E CB -0.175 29.649 29.700 0.207 0.000 0.806 139 E HN 0.496 nan 8.360 nan 0.000 0.533 140 I N 0.684 121.260 120.570 0.010 0.000 4.025 140 I HA 0.108 4.277 4.170 -0.001 0.000 0.336 140 I C -0.047 175.812 176.117 -0.430 0.000 1.390 140 I CA -0.275 60.855 61.300 -0.283 0.000 1.099 140 I CB 0.212 38.058 38.000 -0.257 0.000 1.049 140 I HN -0.207 nan 8.210 nan 0.000 0.394 141 K N 1.294 121.605 120.400 -0.148 0.000 2.307 141 K HA 0.185 4.505 4.320 -0.001 0.000 0.240 141 K C 0.433 177.019 176.600 -0.023 0.000 1.214 141 K CA -0.023 56.188 56.287 -0.127 0.000 1.149 141 K CB -0.677 31.801 32.500 -0.037 0.000 1.668 141 K HN 0.295 nan 8.250 nan 0.000 0.314 142 F N -2.810 117.084 119.950 -0.093 0.000 2.953 142 F HA 0.296 4.822 4.527 -0.001 0.000 0.382 142 F C 0.316 176.067 175.800 -0.081 0.000 0.965 142 F CA -0.876 57.074 58.000 -0.083 0.000 1.081 142 F CB 0.254 39.189 39.000 -0.109 0.000 1.132 142 F HN 0.012 nan 8.300 nan 0.000 0.567 143 S N 0.896 116.127 115.700 -0.780 0.000 2.509 143 S HA 0.459 4.928 4.470 -0.001 0.000 0.297 143 S C 0.898 175.349 174.600 -0.248 0.000 1.118 143 S CA 0.167 58.045 58.200 -0.536 0.000 1.074 143 S CB 1.605 64.266 63.200 -0.899 0.000 1.038 143 S HN 0.335 nan 8.310 nan 0.000 0.498 144 S N 3.095 118.742 115.700 -0.087 0.000 2.470 144 S HA 0.035 4.504 4.470 -0.001 0.000 0.225 144 S C 0.403 175.001 174.600 -0.004 0.000 1.006 144 S CA -0.026 58.151 58.200 -0.037 0.000 0.934 144 S CB -0.594 62.611 63.200 0.008 0.000 0.778 144 S HN 0.801 nan 8.310 nan 0.000 0.517 145 Y N 3.425 123.650 120.300 -0.125 0.000 2.436 145 Y HA 0.299 4.848 4.550 -0.001 0.000 0.336 145 Y C 0.840 176.653 175.900 -0.145 0.000 1.049 145 Y CA -0.785 57.262 58.100 -0.089 0.000 1.294 145 Y CB 0.459 38.882 38.460 -0.062 0.000 1.179 145 Y HN -0.080 nan 8.280 nan 0.000 0.520 146 R N 5.595 125.804 120.500 -0.486 0.000 2.568 146 R HA 0.190 4.529 4.340 -0.001 0.000 0.288 146 R C -0.620 175.411 176.300 -0.449 0.000 1.077 146 R CA 0.034 55.901 56.100 -0.389 0.000 1.102 146 R CB -0.024 30.132 30.300 -0.239 0.000 1.278 146 R HN 0.644 nan 8.270 nan 0.000 0.560 147 K N 0.348 120.306 120.400 -0.736 0.000 2.400 147 K HA 0.473 4.792 4.320 -0.001 0.000 0.246 147 K C -0.743 175.752 176.600 -0.175 0.000 0.995 147 K CA -0.826 55.199 56.287 -0.436 0.000 0.840 147 K CB 3.010 35.195 32.500 -0.525 0.000 1.293 147 K HN -0.093 nan 8.250 nan 0.000 0.445 148 V N -0.392 119.474 119.914 -0.080 0.000 2.914 148 V HA 0.629 4.748 4.120 -0.001 0.000 0.314 148 V C -2.633 173.472 176.094 0.018 0.000 1.084 148 V CA -2.188 60.054 62.300 -0.097 0.000 0.963 148 V CB 1.784 33.335 31.823 -0.452 0.000 1.025 148 V HN 0.641 nan 8.190 nan 0.000 0.432 149 P HA 0.440 nan 4.420 nan 0.000 0.272 149 P C -0.858 176.482 177.300 0.066 0.000 1.230 149 P CA -0.073 63.045 63.100 0.029 0.000 0.788 149 P CB 0.992 32.714 31.700 0.036 0.000 0.949 150 I N 1.117 121.750 120.570 0.106 0.000 2.619 150 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 150 I C -0.486 175.755 176.117 0.207 0.000 1.100 150 I CA -0.942 60.428 61.300 0.116 0.000 1.043 150 I CB 2.420 40.483 38.000 0.104 0.000 1.239 150 I HN 0.218 nan 8.210 nan 0.000 0.420 151 L N 7.690 128.977 121.223 0.106 0.000 2.376 151 L HA 0.628 4.967 4.340 -0.001 0.000 0.275 151 L C -0.928 175.999 176.870 0.095 0.000 0.987 151 L CA -0.623 54.285 54.840 0.112 0.000 0.828 151 L CB 1.790 43.847 42.059 -0.003 0.000 1.249 151 L HN 0.452 nan 8.230 nan 0.000 0.409 152 V N 3.459 123.468 119.914 0.158 0.000 2.394 152 V HA 0.917 5.037 4.120 -0.001 0.000 0.282 152 V C -0.059 176.048 176.094 0.021 0.000 1.031 152 V CA 0.053 62.403 62.300 0.082 0.000 0.881 152 V CB 1.297 33.172 31.823 0.087 0.000 0.982 152 V HN 0.896 nan 8.190 nan 0.000 0.451 153 A N 5.871 128.676 122.820 -0.025 0.000 2.276 153 A HA 0.661 4.980 4.320 -0.001 0.000 0.316 153 A C -0.209 177.344 177.584 -0.052 0.000 1.229 153 A CA -0.647 51.357 52.037 -0.055 0.000 0.851 153 A CB 1.160 20.091 19.000 -0.115 0.000 1.165 153 A HN 1.037 nan 8.150 nan 0.000 0.513 154 Q N 2.358 122.133 119.800 -0.041 0.000 2.307 154 Q HA 0.421 4.761 4.340 -0.001 0.000 0.262 154 Q C -1.417 174.565 176.000 -0.032 0.000 0.961 154 Q CA -0.249 55.533 55.803 -0.035 0.000 0.882 154 Q CB 1.109 29.830 28.738 -0.028 0.000 1.264 154 Q HN 0.684 nan 8.270 nan 0.000 0.446 155 E N 3.292 123.475 120.200 -0.028 0.000 2.346 155 E HA 0.440 4.789 4.350 -0.001 0.000 0.239 155 E C 0.307 176.903 176.600 -0.006 0.000 0.943 155 E CA 0.158 56.550 56.400 -0.014 0.000 0.751 155 E CB 1.202 30.894 29.700 -0.014 0.000 1.241 155 E HN 1.003 nan 8.360 nan 0.000 0.423 156 G N 3.171 111.968 108.800 -0.004 0.000 2.601 156 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.306 156 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.306 156 G C 1.092 175.987 174.900 -0.008 0.000 1.172 156 G CA 0.535 45.633 45.100 -0.003 0.000 0.966 156 G HN 0.551 nan 8.290 nan 0.000 0.542 157 E N 0.974 121.170 120.200 -0.006 0.000 2.340 157 E HA 0.273 4.622 4.350 -0.001 0.000 0.194 157 E C 1.378 177.971 176.600 -0.011 0.000 0.996 157 E CA 1.031 57.426 56.400 -0.009 0.000 0.869 157 E CB -0.168 29.529 29.700 -0.005 0.000 0.835 157 E HN 0.403 nan 8.360 nan 0.000 0.493 158 S N 0.731 116.425 115.700 -0.011 0.000 2.617 158 S HA 0.445 4.914 4.470 -0.001 0.000 0.269 158 S C -0.123 174.464 174.600 -0.023 0.000 1.292 158 S CA -0.058 58.133 58.200 -0.014 0.000 1.010 158 S CB 1.015 64.208 63.200 -0.011 0.000 0.944 158 S HN 0.435 nan 8.310 nan 0.000 0.536 159 S N 2.204 117.888 115.700 -0.026 0.000 2.537 159 S HA 0.600 5.070 4.470 -0.001 0.000 0.271 159 S C -2.134 172.448 174.600 -0.031 0.000 1.148 159 S CA -1.009 57.171 58.200 -0.032 0.000 0.868 159 S CB 1.461 64.640 63.200 -0.034 0.000 1.115 159 S HN 0.484 nan 8.310 nan 0.000 0.461 160 Q N 1.712 121.490 119.800 -0.038 0.000 2.372 160 Q HA 0.453 4.793 4.340 -0.001 0.000 0.273 160 Q C -1.326 174.659 176.000 -0.024 0.000 1.078 160 Q CA -0.512 55.269 55.803 -0.036 0.000 0.806 160 Q CB 2.050 30.751 28.738 -0.060 0.000 1.332 160 Q HN 0.881 nan 8.270 nan 0.000 0.435 161 Q N 2.457 122.250 119.800 -0.011 0.000 2.340 161 Q HA 0.490 4.829 4.340 -0.001 0.000 0.259 161 Q C -1.147 174.812 176.000 -0.069 0.000 0.964 161 Q CA -0.333 55.472 55.803 0.004 0.000 0.900 161 Q CB 0.769 29.542 28.738 0.058 0.000 1.228 161 Q HN 0.551 nan 8.270 nan 0.000 0.449 162 L N 4.420 125.583 121.223 -0.101 0.000 2.265 162 L HA 0.335 4.674 4.340 -0.001 0.000 0.289 162 L C 0.474 177.167 176.870 -0.295 0.000 1.033 162 L CA -0.700 54.021 54.840 -0.198 0.000 0.814 162 L CB 0.942 42.889 42.059 -0.186 0.000 1.203 162 L HN 0.716 nan 8.230 nan 0.000 0.423 163 N N 0.876 119.267 118.700 -0.515 0.000 2.245 163 N HA -0.053 4.686 4.740 -0.001 0.000 0.185 163 N C 0.415 175.430 175.510 -0.825 0.000 1.036 163 N CA 0.667 53.206 53.050 -0.852 0.000 0.857 163 N CB 0.282 37.845 38.487 -1.540 0.000 1.015 163 N HN 0.621 nan 8.380 nan 0.000 0.436 164 D N 0.849 120.597 120.400 -1.088 0.000 2.350 164 D HA -0.014 4.625 4.640 -0.001 0.000 0.249 164 D C 1.154 177.191 176.300 -0.438 0.000 1.119 164 D CA 0.037 53.586 54.000 -0.753 0.000 0.886 164 D CB 1.318 41.497 40.800 -1.035 0.000 1.195 164 D HN 0.119 nan 8.370 nan 0.000 0.437 165 S N 2.511 118.064 115.700 -0.244 0.000 2.402 165 S HA -0.181 4.289 4.470 -0.001 0.000 0.233 165 S C 1.697 176.205 174.600 -0.153 0.000 1.030 165 S CA 1.677 59.801 58.200 -0.126 0.000 1.003 165 S CB 0.054 63.276 63.200 0.035 0.000 0.813 165 S HN 0.412 nan 8.310 nan 0.000 0.477 166 S N 0.149 115.737 115.700 -0.187 0.000 2.425 166 S HA 0.147 4.616 4.470 -0.001 0.000 0.225 166 S C 1.791 176.186 174.600 -0.343 0.000 1.024 166 S CA 0.794 58.885 58.200 -0.181 0.000 0.951 166 S CB -0.122 62.967 63.200 -0.185 0.000 0.796 166 S HN 0.439 nan 8.310 nan 0.000 0.498 167 V N 2.078 121.718 119.914 -0.456 0.000 2.379 167 V HA -0.089 4.031 4.120 -0.001 0.000 0.245 167 V C 2.002 177.764 176.094 -0.554 0.000 1.044 167 V CA 1.274 63.214 62.300 -0.599 0.000 1.036 167 V CB -0.563 30.873 31.823 -0.645 0.000 0.664 167 V HN 0.432 nan 8.190 nan 0.000 0.453 168 I N -0.160 120.151 120.570 -0.433 0.000 2.127 168 I HA -0.293 3.877 4.170 -0.001 0.000 0.241 168 I C 2.295 178.169 176.117 -0.404 0.000 1.075 168 I CA 1.991 63.085 61.300 -0.344 0.000 1.334 168 I CB -0.327 37.524 38.000 -0.249 0.000 1.040 168 I HN 0.225 nan 8.210 nan 0.000 0.405 169 I N -0.093 120.180 120.570 -0.496 0.000 2.226 169 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 169 I C 2.594 178.297 176.117 -0.691 0.000 1.100 169 I CA 1.239 62.026 61.300 -0.854 0.000 1.374 169 I CB -0.281 37.315 38.000 -0.674 0.000 1.057 169 I HN 0.153 nan 8.210 nan 0.000 0.413 170 S N 0.565 115.979 115.700 -0.476 0.000 2.355 170 S HA -0.114 4.355 4.470 -0.001 0.000 0.222 170 S C 2.254 176.676 174.600 -0.297 0.000 1.031 170 S CA 1.281 59.264 58.200 -0.362 0.000 0.993 170 S CB -0.342 62.556 63.200 -0.505 0.000 0.859 170 S HN 0.528 nan 8.310 nan 0.000 0.453 171 A N 1.507 124.073 122.820 -0.424 0.000 1.858 171 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 171 A C 2.024 179.602 177.584 -0.009 0.000 1.190 171 A CA 1.200 53.150 52.037 -0.144 0.000 0.617 171 A CB -0.806 18.081 19.000 -0.188 0.000 0.827 171 A HN 0.369 nan 8.150 nan 0.000 0.443 172 L N -0.275 120.900 121.223 -0.079 0.000 2.127 172 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 172 L C 2.328 179.334 176.870 0.227 0.000 1.089 172 L CA 2.323 57.212 54.840 0.081 0.000 0.757 172 L CB -0.832 41.308 42.059 0.135 0.000 0.899 172 L HN 0.489 nan 8.230 nan 0.000 0.434 173 K N -0.412 120.036 120.400 0.080 0.000 2.007 173 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 173 K C 2.153 178.820 176.600 0.111 0.000 1.047 173 K CA 1.951 58.309 56.287 0.119 0.000 0.937 173 K CB -0.724 31.773 32.500 -0.006 0.000 0.718 173 K HN 0.404 nan 8.250 nan 0.000 0.438 174 T N -1.581 113.043 114.554 0.117 0.000 2.881 174 T HA -0.199 4.150 4.350 -0.001 0.000 0.270 174 T C 1.952 176.743 174.700 0.153 0.000 1.068 174 T CA 1.266 63.449 62.100 0.137 0.000 1.131 174 T CB -0.664 68.331 68.868 0.211 0.000 0.871 174 T HN 0.346 nan 8.240 nan 0.000 0.479 175 Y N 1.655 121.997 120.300 0.069 0.000 2.263 175 Y HA 0.209 4.759 4.550 -0.001 0.000 0.292 175 Y C 2.007 177.933 175.900 0.044 0.000 1.130 175 Y CA 0.842 58.978 58.100 0.060 0.000 1.179 175 Y CB -0.351 38.138 38.460 0.049 0.000 0.998 175 Y HN 0.181 nan 8.280 nan 0.000 0.532 176 L N -0.208 121.014 121.223 -0.002 0.000 2.201 176 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 176 L C 2.361 179.162 176.870 -0.116 0.000 1.105 176 L CA 1.192 55.973 54.840 -0.099 0.000 0.775 176 L CB -0.563 41.513 42.059 0.027 0.000 0.913 176 L HN 0.373 nan 8.230 nan 0.000 0.440 177 V N -4.695 115.182 119.914 -0.062 0.000 2.575 177 V HA -0.014 4.105 4.120 -0.001 0.000 0.242 177 V C 2.376 178.434 176.094 -0.060 0.000 1.045 177 V CA 1.204 63.475 62.300 -0.048 0.000 1.065 177 V CB -0.121 31.690 31.823 -0.019 0.000 0.717 177 V HN 0.397 nan 8.190 nan 0.000 0.467 178 S N 0.462 116.132 115.700 -0.049 0.000 2.478 178 S HA 0.290 4.759 4.470 -0.001 0.000 0.222 178 S C 1.986 176.538 174.600 -0.079 0.000 1.008 178 S CA 1.181 59.363 58.200 -0.030 0.000 0.928 178 S CB -0.002 63.219 63.200 0.035 0.000 0.781 178 S HN 1.891 nan 8.310 nan 0.000 0.518 179 G N 1.163 109.834 108.800 -0.215 0.000 2.196 179 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.268 179 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.268 179 G C -0.033 174.812 174.900 -0.093 0.000 0.975 179 G CA 0.627 45.542 45.100 -0.308 0.000 0.648 179 G HN 0.905 nan 8.290 nan 0.000 0.538 180 Q N 1.432 121.251 119.800 0.031 0.000 2.361 180 Q HA 0.376 4.715 4.340 -0.001 0.000 0.276 180 Q C -1.858 174.279 176.000 0.228 0.000 1.022 180 Q CA -1.256 54.624 55.803 0.128 0.000 0.898 180 Q CB 0.615 29.450 28.738 0.162 0.000 1.246 180 Q HN 0.250 nan 8.270 nan 0.000 0.410 181 P HA -0.151 nan 4.420 nan 0.000 0.261 181 P C 0.246 177.628 177.300 0.137 0.000 1.173 181 P CA 0.124 63.324 63.100 0.166 0.000 0.760 181 P CB 0.518 32.273 31.700 0.091 0.000 0.783 182 L N 4.206 125.474 121.223 0.075 0.000 2.131 182 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 182 L C 2.195 179.039 176.870 -0.044 0.000 1.092 182 L CA 1.867 56.685 54.840 -0.035 0.000 0.759 182 L CB -1.223 40.706 42.059 -0.217 0.000 0.903 182 L HN 0.448 nan 8.230 nan 0.000 0.435 183 E N -1.739 118.439 120.200 -0.037 0.000 2.347 183 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 183 E C 1.600 178.148 176.600 -0.087 0.000 1.008 183 E CA 1.126 57.495 56.400 -0.052 0.000 0.852 183 E CB -0.205 29.476 29.700 -0.031 0.000 0.783 183 E HN 0.592 nan 8.360 nan 0.000 0.505 184 E N 0.877 121.024 120.200 -0.090 0.000 2.127 184 E HA 0.041 4.391 4.350 -0.001 0.000 0.191 184 E C 2.204 178.508 176.600 -0.494 0.000 0.964 184 E CA 0.257 56.543 56.400 -0.191 0.000 0.832 184 E CB 0.049 29.728 29.700 -0.035 0.000 0.790 184 E HN 0.244 nan 8.360 nan 0.000 0.465 185 I N 2.463 122.899 120.570 -0.223 0.000 2.163 185 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 185 I C 2.749 178.780 176.117 -0.143 0.000 1.085 185 I CA 1.243 62.463 61.300 -0.133 0.000 1.347 185 I CB -0.618 37.489 38.000 0.179 0.000 1.044 185 I HN 0.202 nan 8.210 nan 0.000 0.408 186 I N -1.889 118.643 120.570 -0.065 0.000 3.010 186 I HA -0.174 3.995 4.170 -0.001 0.000 0.271 186 I C 2.111 178.208 176.117 -0.033 0.000 1.293 186 I CA 1.246 62.567 61.300 0.035 0.000 1.452 186 I CB -0.680 37.307 38.000 -0.023 0.000 1.082 186 I HN 0.067 nan 8.210 nan 0.000 0.484 187 T N 0.424 114.804 114.554 -0.291 0.000 3.023 187 T HA 0.036 4.385 4.350 -0.001 0.000 0.266 187 T C 1.271 175.843 174.700 -0.213 0.000 1.093 187 T CA 1.053 62.980 62.100 -0.288 0.000 1.129 187 T CB -0.282 68.359 68.868 -0.380 0.000 0.899 187 T HN 0.594 nan 8.240 nan 0.000 0.491 188 Y N -0.899 119.360 120.300 -0.069 0.000 2.490 188 Y HA 0.184 4.733 4.550 -0.001 0.000 0.281 188 Y C -0.126 175.493 175.900 -0.469 0.000 1.174 188 Y CA -0.379 57.551 58.100 -0.283 0.000 1.295 188 Y CB 0.132 38.351 38.460 -0.401 0.000 1.062 188 Y HN 0.197 nan 8.280 nan 0.000 0.522 189 Y N 1.656 122.046 120.300 0.150 0.000 2.748 189 Y HA 0.334 4.883 4.550 -0.001 0.000 0.359 189 Y C -2.530 173.468 175.900 0.164 0.000 1.030 189 Y CA -3.289 54.899 58.100 0.147 0.000 1.169 189 Y CB 0.308 38.826 38.460 0.096 0.000 1.127 189 Y HN -0.099 nan 8.280 nan 0.000 0.644 190 P HA 0.279 nan 4.420 nan 0.000 0.278 190 P C -0.425 176.870 177.300 -0.008 0.000 1.238 190 P CA -0.333 62.827 63.100 0.100 0.000 0.794 190 P CB 1.520 33.239 31.700 0.032 0.000 0.955 191 A N 4.227 126.951 122.820 -0.160 0.000 2.347 191 A HA 0.416 4.735 4.320 -0.001 0.000 0.287 191 A C 0.428 177.814 177.584 -0.330 0.000 1.199 191 A CA -0.409 51.281 52.037 -0.578 0.000 0.851 191 A CB -0.597 18.115 19.000 -0.480 0.000 1.118 191 A HN 0.492 nan 8.150 nan 0.000 0.525 192 M N 4.888 124.288 119.600 -0.334 0.000 2.080 192 M HA 0.211 4.691 4.480 -0.001 0.000 0.350 192 M C 0.417 176.623 176.300 -0.158 0.000 1.143 192 M CA -0.493 54.700 55.300 -0.177 0.000 1.064 192 M CB 0.883 33.413 32.600 -0.116 0.000 1.429 192 M HN 0.709 nan 8.290 nan 0.000 0.418 193 K N 3.153 123.479 120.400 -0.123 0.000 2.237 193 K HA 0.794 5.113 4.320 -0.001 0.000 0.270 193 K C -1.252 175.312 176.600 -0.060 0.000 1.015 193 K CA 0.026 56.259 56.287 -0.090 0.000 0.949 193 K CB 1.308 33.764 32.500 -0.072 0.000 0.976 193 K HN 0.746 nan 8.250 nan 0.000 0.472 194 A N 2.576 125.367 122.820 -0.048 0.000 2.605 194 A HA 0.426 4.745 4.320 -0.001 0.000 0.294 194 A C -1.577 175.992 177.584 -0.026 0.000 1.062 194 A CA -0.817 51.200 52.037 -0.033 0.000 0.682 194 A CB 1.489 20.471 19.000 -0.029 0.000 1.278 194 A HN 0.365 nan 8.150 nan 0.000 0.410 195 V N 2.386 122.288 119.914 -0.020 0.000 2.383 195 V HA 0.240 4.359 4.120 -0.001 0.000 0.275 195 V C 0.849 176.935 176.094 -0.012 0.000 1.036 195 V CA -0.486 61.804 62.300 -0.016 0.000 0.889 195 V CB 1.062 32.876 31.823 -0.015 0.000 0.985 195 V HN 0.953 nan 8.190 nan 0.000 0.459 196 N N 2.678 121.372 118.700 -0.011 0.000 2.267 196 N HA -0.027 4.712 4.740 -0.001 0.000 0.226 196 N C 0.309 175.815 175.510 -0.007 0.000 1.314 196 N CA -0.327 52.719 53.050 -0.007 0.000 0.887 196 N CB 0.612 39.096 38.487 -0.005 0.000 1.120 196 N HN 0.690 nan 8.380 nan 0.000 0.440 197 D N -0.093 120.304 120.400 -0.006 0.000 2.378 197 D HA -0.089 4.550 4.640 -0.001 0.000 0.227 197 D C 0.562 176.857 176.300 -0.007 0.000 1.012 197 D CA 0.780 54.776 54.000 -0.006 0.000 0.905 197 D CB 0.191 40.988 40.800 -0.005 0.000 0.895 197 D HN 0.447 nan 8.370 nan 0.000 0.532 198 Q N -1.016 118.779 119.800 -0.008 0.000 2.217 198 Q HA 0.279 4.618 4.340 -0.001 0.000 0.217 198 Q C 1.306 177.301 176.000 -0.009 0.000 0.844 198 Q CA 0.500 56.298 55.803 -0.009 0.000 0.957 198 Q CB 1.075 29.807 28.738 -0.009 0.000 1.127 198 Q HN 0.218 nan 8.270 nan 0.000 0.503 199 G N 1.958 110.753 108.800 -0.009 0.000 2.176 199 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.232 199 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.232 199 G C 0.068 174.961 174.900 -0.011 0.000 0.986 199 G CA 0.295 45.389 45.100 -0.010 0.000 0.643 199 G HN 0.304 nan 8.290 nan 0.000 0.522 200 K N 1.068 121.461 120.400 -0.011 0.000 2.205 200 K HA 0.459 4.778 4.320 -0.001 0.000 0.279 200 K C -0.055 176.536 176.600 -0.014 0.000 1.027 200 K CA -0.530 55.749 56.287 -0.012 0.000 0.932 200 K CB 0.495 32.989 32.500 -0.010 0.000 1.032 200 K HN 0.148 nan 8.250 nan 0.000 0.466 201 E N 3.723 123.912 120.200 -0.018 0.000 2.003 201 E HA 0.042 4.391 4.350 -0.001 0.000 0.279 201 E C -0.300 176.286 176.600 -0.023 0.000 1.132 201 E CA -0.352 56.035 56.400 -0.022 0.000 0.888 201 E CB 0.930 30.616 29.700 -0.025 0.000 1.056 201 E HN 0.468 nan 8.360 nan 0.000 0.399 202 V N 1.527 121.427 119.914 -0.022 0.000 2.743 202 V HA 0.569 4.689 4.120 -0.001 0.000 0.301 202 V C -0.010 176.059 176.094 -0.042 0.000 1.057 202 V CA -0.320 61.968 62.300 -0.020 0.000 1.006 202 V CB 1.939 33.758 31.823 -0.007 0.000 1.024 202 V HN 0.408 nan 8.190 nan 0.000 0.473 203 T N 3.402 117.928 114.554 -0.046 0.000 2.906 203 T HA 0.499 4.848 4.350 -0.001 0.000 0.302 203 T C -0.780 173.833 174.700 -0.146 0.000 1.002 203 T CA -0.124 61.901 62.100 -0.125 0.000 0.988 203 T CB 1.116 69.909 68.868 -0.125 0.000 0.972 203 T HN 1.051 nan 8.240 nan 0.000 0.447 204 E N 2.106 122.193 120.200 -0.188 0.000 2.212 204 E HA 0.643 4.992 4.350 -0.001 0.000 0.270 204 E C -1.491 174.941 176.600 -0.280 0.000 0.956 204 E CA -0.897 55.442 56.400 -0.101 0.000 0.825 204 E CB 0.750 30.440 29.700 -0.017 0.000 1.167 204 E HN 0.387 nan 8.360 nan 0.000 0.400 205 F N 1.748 121.690 119.950 -0.013 0.000 2.411 205 F HA 0.485 5.012 4.527 -0.001 0.000 0.352 205 F C 1.028 176.841 175.800 0.020 0.000 1.123 205 F CA -0.494 57.503 58.000 -0.005 0.000 1.044 205 F CB 1.817 40.793 39.000 -0.040 0.000 1.135 205 F HN 0.544 nan 8.300 nan 0.000 0.461 206 G N 2.573 111.463 108.800 0.151 0.000 2.491 206 G HA2 0.062 4.021 3.960 -0.001 0.000 0.238 206 G HA3 0.062 4.021 3.960 -0.001 0.000 0.238 206 G C 0.471 175.491 174.900 0.201 0.000 1.277 206 G CA -0.488 44.685 45.100 0.122 0.000 0.851 206 G HN 0.856 nan 8.290 nan 0.000 0.573 207 N N -0.070 118.722 118.700 0.153 0.000 2.678 207 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 207 N C 1.616 177.392 175.510 0.443 0.000 1.119 207 N CA 1.316 54.503 53.050 0.228 0.000 0.718 207 N CB -0.785 37.765 38.487 0.105 0.000 1.060 207 N HN 0.970 nan 8.380 nan 0.000 0.552 208 K N -0.450 120.099 120.400 0.249 0.000 2.281 208 K HA -0.178 4.142 4.320 -0.001 0.000 0.203 208 K C 0.759 177.293 176.600 -0.110 0.000 1.046 208 K CA 1.459 57.750 56.287 0.006 0.000 0.938 208 K CB -0.285 32.038 32.500 -0.296 0.000 0.737 208 K HN 0.475 nan 8.250 nan 0.000 0.458 209 Y N -0.680 119.795 120.300 0.291 0.000 2.607 209 Y HA 0.212 4.761 4.550 -0.001 0.000 0.266 209 Y C 0.048 176.181 175.900 0.388 0.000 1.178 209 Y CA -1.213 57.045 58.100 0.265 0.000 1.226 209 Y CB 0.377 38.978 38.460 0.236 0.000 1.144 209 Y HN 0.158 nan 8.280 nan 0.000 0.528 210 W N 2.453 123.955 121.300 0.336 0.000 2.471 210 W HA 0.455 5.114 4.660 -0.001 0.000 0.318 210 W C -1.615 175.117 176.519 0.355 0.000 1.034 210 W CA -1.142 56.374 57.345 0.285 0.000 1.224 210 W CB 1.118 30.694 29.460 0.193 0.000 1.335 210 W HN -0.219 nan 8.180 nan 0.000 0.452 211 L N 6.751 127.920 121.223 -0.089 0.000 2.367 211 L HA 0.125 4.464 4.340 -0.001 0.000 0.275 211 L C 0.453 177.285 176.870 -0.063 0.000 1.129 211 L CA -0.322 54.532 54.840 0.023 0.000 0.839 211 L CB 0.996 43.046 42.059 -0.015 0.000 1.133 211 L HN 0.350 nan 8.230 nan 0.000 0.453 212 M N 4.753 124.457 119.600 0.173 0.000 2.974 212 M HA 0.249 4.729 4.480 -0.001 0.000 0.301 212 M C -0.959 175.382 176.300 0.068 0.000 1.409 212 M CA 0.125 55.493 55.300 0.114 0.000 1.515 212 M CB -0.294 32.386 32.600 0.134 0.000 1.163 212 M HN 0.229 nan 8.290 nan 0.000 0.520 213 L N 2.359 123.592 121.223 0.016 0.000 2.341 213 L HA 0.581 4.920 4.340 -0.001 0.000 0.267 213 L C 0.154 177.045 176.870 0.036 0.000 1.009 213 L CA -0.613 54.241 54.840 0.023 0.000 0.819 213 L CB 1.986 44.050 42.059 0.007 0.000 1.323 213 L HN 0.653 nan 8.230 nan 0.000 0.425 214 N N -0.200 118.522 118.700 0.036 0.000 2.458 214 N HA 0.198 4.937 4.740 -0.001 0.000 0.271 214 N C 0.061 175.600 175.510 0.048 0.000 1.210 214 N CA -0.543 52.532 53.050 0.042 0.000 0.978 214 N CB 1.423 39.928 38.487 0.031 0.000 1.206 214 N HN 0.557 nan 8.380 nan 0.000 0.536 215 E N 0.863 121.095 120.200 0.052 0.000 2.068 215 E HA -0.278 4.072 4.350 -0.001 0.000 0.207 215 E C 1.452 178.081 176.600 0.048 0.000 1.032 215 E CA 1.589 58.022 56.400 0.055 0.000 0.839 215 E CB -0.099 29.629 29.700 0.048 0.000 0.758 215 E HN 0.501 nan 8.360 nan 0.000 0.457 216 K N 0.769 121.190 120.400 0.036 0.000 1.988 216 K HA -0.230 4.089 4.320 -0.001 0.000 0.221 216 K C 2.120 178.735 176.600 0.027 0.000 1.053 216 K CA 2.104 58.408 56.287 0.028 0.000 0.959 216 K CB -0.535 31.977 32.500 0.020 0.000 0.728 216 K HN 0.478 nan 8.250 nan 0.000 0.447 217 E N 0.357 120.570 120.200 0.022 0.000 2.153 217 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 217 E C 2.011 178.622 176.600 0.017 0.000 0.988 217 E CA 1.126 57.533 56.400 0.011 0.000 0.811 217 E CB -0.270 29.434 29.700 0.006 0.000 0.746 217 E HN 0.267 nan 8.360 nan 0.000 0.466 218 A N 1.868 124.718 122.820 0.050 0.000 1.902 218 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 218 A C 2.201 179.862 177.584 0.129 0.000 1.181 218 A CA 1.705 53.811 52.037 0.116 0.000 0.623 218 A CB -0.556 18.519 19.000 0.124 0.000 0.818 218 A HN 0.262 nan 8.150 nan 0.000 0.443 219 Q N -1.000 118.851 119.800 0.086 0.000 2.226 219 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 219 Q C 2.239 178.269 176.000 0.050 0.000 0.975 219 Q CA 1.426 57.276 55.803 0.078 0.000 0.866 219 Q CB -0.145 28.627 28.738 0.056 0.000 0.915 219 Q HN 0.856 nan 8.270 nan 0.000 0.440 220 Q N 0.550 120.363 119.800 0.022 0.000 2.230 220 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 220 Q C 1.825 177.801 176.000 -0.039 0.000 0.963 220 Q CA 1.468 57.270 55.803 -0.003 0.000 0.866 220 Q CB 0.356 29.089 28.738 -0.009 0.000 0.931 220 Q HN 0.389 nan 8.270 nan 0.000 0.452 221 V N -2.134 117.719 119.914 -0.101 0.000 3.661 221 V HA 0.261 4.380 4.120 -0.001 0.000 0.271 221 V C -0.350 175.509 176.094 -0.391 0.000 1.315 221 V CA -0.263 61.879 62.300 -0.264 0.000 1.072 221 V CB 0.030 31.606 31.823 -0.412 0.000 0.830 221 V HN 0.113 nan 8.190 nan 0.000 0.443 222 Y N -0.237 120.078 120.300 0.025 0.000 2.524 222 Y HA 0.634 5.183 4.550 -0.001 0.000 0.344 222 Y C 1.743 177.664 175.900 0.034 0.000 1.012 222 Y CA -0.085 58.032 58.100 0.029 0.000 1.068 222 Y CB 2.121 40.588 38.460 0.012 0.000 1.249 222 Y HN -0.152 nan 8.280 nan 0.000 0.468 223 S N 0.545 116.387 115.700 0.236 0.000 2.368 223 S HA 0.170 4.639 4.470 -0.001 0.000 0.225 223 S C 0.605 175.277 174.600 0.119 0.000 1.030 223 S CA 1.352 59.636 58.200 0.139 0.000 0.999 223 S CB -0.194 63.076 63.200 0.118 0.000 0.844 223 S HN 1.002 nan 8.310 nan 0.000 0.459 224 G N -0.692 108.184 108.800 0.127 0.000 2.441 224 G HA2 0.333 4.292 3.960 -0.001 0.000 0.294 224 G HA3 0.333 4.292 3.960 -0.001 0.000 0.294 224 G C -0.230 174.702 174.900 0.053 0.000 1.393 224 G CA -0.671 44.480 45.100 0.085 0.000 0.796 224 G HN -0.056 nan 8.290 nan 0.000 0.494 225 K N -0.126 120.299 120.400 0.042 0.000 2.127 225 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 225 K C 1.852 178.458 176.600 0.011 0.000 1.047 225 K CA 1.723 58.026 56.287 0.027 0.000 0.927 225 K CB 0.030 32.560 32.500 0.050 0.000 0.716 225 K HN 0.566 nan 8.250 nan 0.000 0.450 226 E N 0.127 120.343 120.200 0.026 0.000 2.274 226 E HA -0.085 4.265 4.350 -0.001 0.000 0.194 226 E C 1.899 178.518 176.600 0.030 0.000 0.996 226 E CA 0.657 57.076 56.400 0.032 0.000 0.840 226 E CB 0.060 29.782 29.700 0.037 0.000 0.772 226 E HN 0.306 nan 8.360 nan 0.000 0.491 227 A N 1.531 124.365 122.820 0.022 0.000 1.970 227 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 227 A C 2.156 179.696 177.584 -0.074 0.000 1.170 227 A CA 0.932 53.002 52.037 0.055 0.000 0.645 227 A CB -0.275 18.811 19.000 0.143 0.000 0.816 227 A HN 0.053 nan 8.150 nan 0.000 0.447 228 R N -0.008 120.276 120.500 -0.360 0.000 2.075 228 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 228 R C 2.254 178.395 176.300 -0.265 0.000 1.126 228 R CA 2.099 57.685 56.100 -0.857 0.000 0.963 228 R CB -0.439 29.291 30.300 -0.951 0.000 0.858 228 R HN 0.585 nan 8.270 nan 0.000 0.435 229 T N -2.110 112.432 114.554 -0.020 0.000 3.055 229 T HA -0.027 4.323 4.350 -0.001 0.000 0.265 229 T C 1.596 176.368 174.700 0.120 0.000 1.111 229 T CA 0.883 63.060 62.100 0.129 0.000 1.118 229 T CB 0.097 69.044 68.868 0.132 0.000 0.909 229 T HN 0.377 nan 8.240 nan 0.000 0.501 230 E N 1.705 121.978 120.200 0.121 0.000 2.076 230 E HA -0.175 4.175 4.350 -0.001 0.000 0.190 230 E C 2.232 179.045 176.600 0.354 0.000 0.979 230 E CA 1.310 57.846 56.400 0.227 0.000 0.807 230 E CB -0.038 29.792 29.700 0.216 0.000 0.761 230 E HN 0.896 nan 8.360 nan 0.000 0.454 231 E N 0.588 120.959 120.200 0.285 0.000 2.150 231 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 231 E C 2.279 179.047 176.600 0.280 0.000 0.985 231 E CA 1.132 57.739 56.400 0.345 0.000 0.814 231 E CB -0.489 29.409 29.700 0.330 0.000 0.752 231 E HN 0.266 nan 8.360 nan 0.000 0.466 232 M N 1.406 121.133 119.600 0.212 0.000 2.080 232 M HA -0.220 4.259 4.480 -0.001 0.000 0.260 232 M C 2.267 178.586 176.300 0.031 0.000 1.068 232 M CA 2.403 57.813 55.300 0.183 0.000 1.109 232 M CB -0.057 32.714 32.600 0.284 0.000 1.342 232 M HN 0.092 nan 8.290 nan 0.000 0.405 233 K N -0.422 120.004 120.400 0.043 0.000 2.097 233 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 233 K C 1.270 177.762 176.600 -0.179 0.000 1.050 233 K CA 2.002 58.221 56.287 -0.113 0.000 0.938 233 K CB -0.966 31.424 32.500 -0.184 0.000 0.718 233 K HN 0.601 nan 8.250 nan 0.000 0.442 234 W N 0.606 121.967 121.300 0.103 0.000 2.770 234 W HA 0.216 4.876 4.660 -0.001 0.000 0.256 234 W C 2.207 178.830 176.519 0.173 0.000 1.291 234 W CA 0.224 57.695 57.345 0.210 0.000 1.396 234 W CB 0.118 29.758 29.460 0.300 0.000 1.114 234 W HN 0.044 nan 8.180 nan 0.000 0.637 235 R N 0.252 120.850 120.500 0.164 0.000 2.073 235 R HA -0.152 4.187 4.340 -0.001 0.000 0.229 235 R C 2.374 178.512 176.300 -0.270 0.000 1.120 235 R CA 1.407 57.498 56.100 -0.015 0.000 0.967 235 R CB -0.477 29.766 30.300 -0.095 0.000 0.862 235 R HN 0.066 nan 8.270 nan 0.000 0.436 236 Q N -0.638 118.817 119.800 -0.574 0.000 2.119 236 Q HA -0.208 4.131 4.340 -0.001 0.000 0.201 236 Q C 1.719 177.713 176.000 -0.011 0.000 0.972 236 Q CA 1.575 57.115 55.803 -0.438 0.000 0.847 236 Q CB -0.195 28.337 28.738 -0.343 0.000 0.903 236 Q HN 0.444 nan 8.270 nan 0.000 0.433 237 W N 1.143 122.377 121.300 -0.110 0.000 2.354 237 W HA -0.190 4.469 4.660 -0.002 0.000 0.315 237 W C 2.234 178.814 176.519 0.102 0.000 1.206 237 W CA 2.660 60.008 57.345 0.006 0.000 1.290 237 W CB -0.665 28.753 29.460 -0.069 0.000 1.152 237 W HN 0.202 nan 8.180 nan 0.000 0.489 238 A N 1.013 123.938 122.820 0.176 0.000 1.903 238 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 238 A C 1.472 178.942 177.584 -0.191 0.000 1.191 238 A CA 2.774 54.768 52.037 -0.071 0.000 0.638 238 A CB -1.341 17.713 19.000 0.091 0.000 0.823 238 A HN 0.543 nan 8.150 nan 0.000 0.451 239 D N -2.062 118.313 120.400 -0.042 0.000 2.367 239 D HA 0.048 4.687 4.640 -0.001 0.000 0.207 239 D C 0.767 176.990 176.300 -0.128 0.000 1.034 239 D CA 0.635 54.624 54.000 -0.017 0.000 0.861 239 D CB -0.091 40.851 40.800 0.236 0.000 0.943 239 D HN 0.317 nan 8.370 nan 0.000 0.515 240 D N -1.025 119.314 120.400 -0.102 0.000 2.355 240 D HA 0.023 4.662 4.640 -0.001 0.000 0.206 240 D C 0.889 177.135 176.300 -0.090 0.000 1.010 240 D CA 0.361 54.333 54.000 -0.046 0.000 0.875 240 D CB 0.228 41.102 40.800 0.124 0.000 0.966 240 D HN 0.387 nan 8.370 nan 0.000 0.512 241 W N 0.324 121.343 121.300 -0.468 0.000 3.412 241 W HA 0.136 4.796 4.660 -0.001 0.000 0.236 241 W C 1.509 177.682 176.519 -0.577 0.000 1.030 241 W CA -0.163 56.908 57.345 -0.458 0.000 1.850 241 W CB -0.193 28.963 29.460 -0.506 0.000 0.979 241 W HN -0.238 nan 8.180 nan 0.000 0.716 242 L N 1.830 122.447 121.223 -1.010 0.000 2.012 242 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 242 L C 2.641 179.108 176.870 -0.673 0.000 1.073 242 L CA 2.218 56.485 54.840 -0.954 0.000 0.748 242 L CB -0.973 40.581 42.059 -0.841 0.000 0.891 242 L HN 0.005 nan 8.230 nan 0.000 0.431 243 V N -2.570 117.006 119.914 -0.563 0.000 2.469 243 V HA -0.295 3.824 4.120 -0.001 0.000 0.251 243 V C 2.339 178.209 176.094 -0.373 0.000 1.064 243 V CA 1.675 63.717 62.300 -0.430 0.000 1.066 243 V CB -1.162 30.438 31.823 -0.373 0.000 0.667 243 V HN 0.474 nan 8.190 nan 0.000 0.461 244 H N 0.518 119.307 119.070 -0.468 0.000 2.543 244 H HA 0.111 4.666 4.556 -0.001 0.000 0.286 244 H C 1.892 176.887 175.328 -0.555 0.000 1.037 244 H CA 1.583 57.285 56.048 -0.577 0.000 1.250 244 H CB -0.304 28.989 29.762 -0.781 0.000 1.373 244 H HN 0.480 nan 8.280 nan 0.000 0.580 245 L N -0.535 120.402 121.223 -0.476 0.000 2.585 245 L HA 0.008 4.347 4.340 -0.001 0.000 0.226 245 L C 1.643 178.364 176.870 -0.249 0.000 1.113 245 L CA -0.173 54.426 54.840 -0.403 0.000 0.876 245 L CB 0.186 41.945 42.059 -0.499 0.000 1.072 245 L HN 0.097 nan 8.230 nan 0.000 0.468 246 I N -0.085 120.354 120.570 -0.219 0.000 2.094 246 I HA -0.185 3.984 4.170 -0.001 0.000 0.234 246 I C 2.562 178.612 176.117 -0.112 0.000 1.063 246 I CA 1.271 62.477 61.300 -0.157 0.000 1.328 246 I CB -1.226 36.680 38.000 -0.157 0.000 1.058 246 I HN 0.127 nan 8.210 nan 0.000 0.400 247 S N 2.118 117.793 115.700 -0.043 0.000 2.365 247 S HA -0.111 4.358 4.470 -0.001 0.000 0.221 247 S C -0.297 174.373 174.600 0.117 0.000 1.037 247 S CA 1.899 60.167 58.200 0.114 0.000 1.060 247 S CB -1.751 61.577 63.200 0.214 0.000 0.974 247 S HN 0.356 nan 8.310 nan 0.000 0.427 248 P HA -0.129 nan 4.420 nan 0.000 0.218 248 P C 0.830 178.128 177.300 -0.003 0.000 1.146 248 P CA 1.174 64.288 63.100 0.022 0.000 0.820 248 P CB -0.162 31.520 31.700 -0.030 0.000 0.778 249 N N -0.565 118.102 118.700 -0.054 0.000 2.336 249 N HA -0.033 4.706 4.740 -0.001 0.000 0.177 249 N C 1.616 177.078 175.510 -0.081 0.000 1.018 249 N CA 1.202 54.205 53.050 -0.079 0.000 0.878 249 N CB 0.058 38.474 38.487 -0.118 0.000 0.997 249 N HN 0.113 nan 8.380 nan 0.000 0.433 250 V N -2.221 117.602 119.914 -0.151 0.000 3.406 250 V HA 0.112 4.232 4.120 -0.001 0.000 0.263 250 V C 0.595 176.502 176.094 -0.311 0.000 1.172 250 V CA 0.799 62.941 62.300 -0.264 0.000 1.140 250 V CB -0.718 30.858 31.823 -0.411 0.000 0.784 250 V HN 0.076 nan 8.190 nan 0.000 0.467 251 Y N 0.763 121.108 120.300 0.075 0.000 2.612 251 Y HA 0.391 4.940 4.550 -0.001 0.000 0.250 251 Y C 2.147 178.152 175.900 0.175 0.000 1.175 251 Y CA -0.443 57.743 58.100 0.143 0.000 1.205 251 Y CB 0.021 38.562 38.460 0.135 0.000 1.201 251 Y HN 0.287 nan 8.280 nan 0.000 0.532 252 R N -0.324 120.297 120.500 0.203 0.000 2.152 252 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 252 R C 0.229 176.694 176.300 0.275 0.000 1.117 252 R CA 1.533 57.724 56.100 0.151 0.000 0.981 252 R CB -0.171 30.162 30.300 0.056 0.000 0.870 252 R HN 0.022 nan 8.270 nan 0.000 0.451 253 T N 0.011 114.744 114.554 0.298 0.000 2.900 253 T HA 0.325 4.674 4.350 -0.001 0.000 0.295 253 T C -2.295 172.469 174.700 0.107 0.000 1.044 253 T CA -2.567 59.687 62.100 0.256 0.000 0.995 253 T CB 1.997 70.932 68.868 0.112 0.000 1.072 253 T HN -0.073 nan 8.240 nan 0.000 0.473 254 P HA -0.083 nan 4.420 nan 0.000 0.216 254 P C 1.429 178.659 177.300 -0.117 0.000 1.150 254 P CA 1.369 64.235 63.100 -0.391 0.000 0.843 254 P CB 0.055 31.463 31.700 -0.486 0.000 0.787 255 T N -0.188 114.333 114.554 -0.055 0.000 2.777 255 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 255 T C 1.804 176.513 174.700 0.014 0.000 1.040 255 T CA 1.361 63.453 62.100 -0.014 0.000 1.141 255 T CB -0.495 68.369 68.868 -0.005 0.000 0.868 255 T HN 0.266 nan 8.240 nan 0.000 0.444 256 E N 0.528 120.748 120.200 0.034 0.000 2.110 256 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 256 E C 2.440 179.093 176.600 0.088 0.000 0.988 256 E CA 0.891 57.316 56.400 0.042 0.000 0.804 256 E CB -0.163 29.564 29.700 0.044 0.000 0.745 256 E HN 0.448 nan 8.360 nan 0.000 0.458 257 A N 0.907 123.837 122.820 0.183 0.000 1.883 257 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 257 A C 2.151 179.900 177.584 0.275 0.000 1.186 257 A CA 1.171 53.436 52.037 0.381 0.000 0.624 257 A CB -0.677 18.536 19.000 0.355 0.000 0.822 257 A HN 0.169 nan 8.150 nan 0.000 0.444 258 L N -0.892 120.395 121.223 0.106 0.000 2.046 258 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 258 L C 3.090 179.987 176.870 0.045 0.000 1.077 258 L CA 1.049 55.906 54.840 0.029 0.000 0.747 258 L CB -0.504 41.539 42.059 -0.027 0.000 0.896 258 L HN 0.448 nan 8.230 nan 0.000 0.432 259 A N -0.883 121.964 122.820 0.045 0.000 1.933 259 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 259 A C 2.503 180.125 177.584 0.064 0.000 1.175 259 A CA 1.985 54.038 52.037 0.027 0.000 0.628 259 A CB -0.505 18.492 19.000 -0.004 0.000 0.814 259 A HN 0.364 nan 8.150 nan 0.000 0.444 260 S N -1.171 114.578 115.700 0.081 0.000 2.345 260 S HA -0.076 4.393 4.470 -0.001 0.000 0.220 260 S C 1.599 176.269 174.600 0.117 0.000 1.031 260 S CA 1.342 59.589 58.200 0.078 0.000 0.996 260 S CB -0.485 62.624 63.200 -0.151 0.000 0.882 260 S HN 0.551 nan 8.310 nan 0.000 0.445 261 F N 1.619 121.624 119.950 0.090 0.000 2.407 261 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 261 F C 2.074 177.816 175.800 -0.097 0.000 1.097 261 F CA 0.878 58.876 58.000 -0.002 0.000 1.422 261 F CB -0.182 38.791 39.000 -0.045 0.000 1.067 261 F HN 0.183 nan 8.300 nan 0.000 0.539 262 D N -1.050 119.394 120.400 0.074 0.000 2.097 262 D HA -0.282 4.357 4.640 -0.001 0.000 0.197 262 D C 2.103 178.427 176.300 0.039 0.000 0.984 262 D CA 1.289 55.292 54.000 0.006 0.000 0.826 262 D CB -0.277 40.525 40.800 0.004 0.000 0.973 262 D HN 0.348 nan 8.370 nan 0.000 0.460 263 Y N 0.640 120.894 120.300 -0.075 0.000 2.242 263 Y HA -0.017 4.533 4.550 -0.001 0.000 0.291 263 Y C 1.817 177.663 175.900 -0.090 0.000 1.137 263 Y CA 1.150 59.203 58.100 -0.079 0.000 1.181 263 Y CB -0.393 38.013 38.460 -0.090 0.000 0.989 263 Y HN 0.056 nan 8.280 nan 0.000 0.527 264 I N -0.894 119.476 120.570 -0.333 0.000 2.202 264 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 264 I C 2.222 178.216 176.117 -0.206 0.000 1.091 264 I CA 1.286 62.314 61.300 -0.453 0.000 1.368 264 I CB -0.355 37.287 38.000 -0.597 0.000 1.058 264 I HN 0.098 nan 8.210 nan 0.000 0.410 265 V N 0.447 120.221 119.914 -0.234 0.000 2.358 265 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 265 V C 2.530 178.623 176.094 -0.003 0.000 1.047 265 V CA 1.681 63.840 62.300 -0.234 0.000 1.035 265 V CB -0.673 30.912 31.823 -0.396 0.000 0.658 265 V HN 0.313 nan 8.190 nan 0.000 0.452 266 R N -0.025 120.462 120.500 -0.022 0.000 2.075 266 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 266 R C 2.299 178.618 176.300 0.032 0.000 1.126 266 R CA 1.276 57.392 56.100 0.025 0.000 0.963 266 R CB -0.326 30.002 30.300 0.045 0.000 0.858 266 R HN 0.396 nan 8.270 nan 0.000 0.435 267 E N -0.653 119.532 120.200 -0.025 0.000 2.158 267 E HA 0.082 4.431 4.350 -0.001 0.000 0.191 267 E C 0.814 177.409 176.600 -0.008 0.000 0.982 267 E CA 0.957 57.328 56.400 -0.048 0.000 0.823 267 E CB -0.106 29.457 29.700 -0.228 0.000 0.766 267 E HN 0.353 nan 8.360 nan 0.000 0.468 268 G N -0.213 108.616 108.800 0.048 0.000 2.543 268 G HA2 0.271 4.230 3.960 -0.001 0.000 0.267 268 G HA3 0.271 4.230 3.960 -0.001 0.000 0.267 268 G C -0.857 174.132 174.900 0.149 0.000 1.406 268 G CA -0.573 44.594 45.100 0.112 0.000 1.048 268 G HN 0.056 nan 8.290 nan 0.000 0.548 269 K N -0.258 120.161 120.400 0.031 0.000 2.404 269 K HA 0.538 4.858 4.320 -0.001 0.000 0.257 269 K C -1.711 174.785 176.600 -0.174 0.000 1.026 269 K CA -0.400 55.881 56.287 -0.009 0.000 0.951 269 K CB 0.245 32.723 32.500 -0.035 0.000 1.203 269 K HN 0.206 nan 8.250 nan 0.000 0.446 270 F N 1.248 121.219 119.950 0.034 0.000 2.578 270 F HA 0.423 4.949 4.527 -0.001 0.000 0.311 270 F C 0.796 176.619 175.800 0.038 0.000 1.094 270 F CA -0.861 57.163 58.000 0.039 0.000 0.923 270 F CB 2.073 41.097 39.000 0.039 0.000 1.230 270 F HN 0.552 nan 8.300 nan 0.000 0.450 271 G N 0.627 109.563 108.800 0.226 0.000 2.491 271 G HA2 0.370 4.329 3.960 -0.001 0.000 0.242 271 G HA3 0.370 4.329 3.960 -0.001 0.000 0.242 271 G C 0.860 175.846 174.900 0.143 0.000 1.266 271 G CA 0.026 45.212 45.100 0.144 0.000 0.844 271 G HN 1.008 nan 8.290 nan 0.000 0.571 272 A N 1.811 124.691 122.820 0.100 0.000 2.042 272 A HA -0.108 4.211 4.320 -0.001 0.000 0.222 272 A C 2.455 180.083 177.584 0.075 0.000 1.167 272 A CA 2.267 54.352 52.037 0.080 0.000 0.649 272 A CB -0.525 18.511 19.000 0.060 0.000 0.809 272 A HN 1.156 nan 8.150 nan 0.000 0.457 273 V N 0.783 120.744 119.914 0.078 0.000 2.273 273 V HA -0.184 3.935 4.120 -0.001 0.000 0.242 273 V C 2.352 178.494 176.094 0.080 0.000 1.035 273 V CA 2.265 64.607 62.300 0.069 0.000 1.013 273 V CB -0.608 31.251 31.823 0.060 0.000 0.652 273 V HN 0.838 nan 8.190 nan 0.000 0.452 274 E N 0.064 120.332 120.200 0.113 0.000 2.338 274 E HA -0.042 4.307 4.350 -0.001 0.000 0.197 274 E C 2.011 178.683 176.600 0.120 0.000 1.007 274 E CA 1.246 57.732 56.400 0.144 0.000 0.849 274 E CB -0.635 29.193 29.700 0.213 0.000 0.774 274 E HN 0.615 nan 8.360 nan 0.000 0.506 275 G N 1.660 110.515 108.800 0.091 0.000 2.404 275 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.214 275 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.214 275 G C 1.780 176.630 174.900 -0.083 0.000 1.189 275 G CA 0.954 46.011 45.100 -0.072 0.000 0.789 275 G HN 0.416 nan 8.290 nan 0.000 0.533 276 A N 0.120 122.950 122.820 0.016 0.000 1.908 276 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 276 A C 2.613 180.262 177.584 0.108 0.000 1.181 276 A CA 1.972 54.057 52.037 0.080 0.000 0.627 276 A CB -0.690 18.369 19.000 0.098 0.000 0.818 276 A HN 0.259 nan 8.150 nan 0.000 0.445 277 V N -0.179 119.771 119.914 0.059 0.000 2.223 277 V HA -0.247 3.872 4.120 -0.001 0.000 0.244 277 V C 3.075 179.159 176.094 -0.016 0.000 1.045 277 V CA 2.053 64.381 62.300 0.046 0.000 1.000 277 V CB -1.410 30.436 31.823 0.038 0.000 0.635 277 V HN 0.614 nan 8.190 nan 0.000 0.445 278 A N -0.585 122.199 122.820 -0.059 0.000 1.986 278 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 278 A C 2.307 179.731 177.584 -0.267 0.000 1.171 278 A CA 2.121 54.076 52.037 -0.137 0.000 0.640 278 A CB -0.548 18.386 19.000 -0.109 0.000 0.811 278 A HN 0.398 nan 8.150 nan 0.000 0.451 279 K N -1.152 119.125 120.400 -0.204 0.000 2.026 279 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 279 K C 1.643 177.929 176.600 -0.523 0.000 1.048 279 K CA 1.907 58.013 56.287 -0.302 0.000 0.929 279 K CB -0.351 31.918 32.500 -0.386 0.000 0.713 279 K HN 0.632 nan 8.250 nan 0.000 0.439 280 Y N -0.697 119.508 120.300 -0.159 0.000 2.396 280 Y HA 0.077 4.626 4.550 -0.001 0.000 0.292 280 Y C 2.377 178.148 175.900 -0.215 0.000 1.128 280 Y CA 0.445 58.453 58.100 -0.154 0.000 1.194 280 Y CB -0.142 38.259 38.460 -0.097 0.000 1.124 280 Y HN -0.124 nan 8.280 nan 0.000 0.543 281 M N -0.420 119.133 119.600 -0.078 0.000 2.132 281 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 281 M C 2.350 178.460 176.300 -0.317 0.000 1.065 281 M CA 1.669 56.885 55.300 -0.139 0.000 1.122 281 M CB -1.477 31.069 32.600 -0.090 0.000 1.365 281 M HN 0.426 nan 8.290 nan 0.000 0.411 282 G N -0.279 108.165 108.800 -0.595 0.000 2.422 282 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.218 282 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.218 282 G C 1.648 175.754 174.900 -1.324 0.000 1.140 282 G CA 0.980 45.408 45.100 -1.120 0.000 0.775 282 G HN 0.529 nan 8.290 nan 0.000 0.545 283 A N 1.138 123.335 122.820 -1.040 0.000 1.930 283 A HA 0.316 4.636 4.320 -0.001 0.000 0.217 283 A C 2.782 180.246 177.584 -0.199 0.000 1.175 283 A CA 2.107 53.896 52.037 -0.414 0.000 0.627 283 A CB -0.685 18.209 19.000 -0.177 0.000 0.815 283 A HN 0.662 nan 8.150 nan 0.000 0.443 284 A N 0.009 122.714 122.820 -0.192 0.000 1.855 284 A HA 0.183 4.502 4.320 -0.001 0.000 0.215 284 A C 2.556 180.113 177.584 -0.044 0.000 1.191 284 A CA 2.154 54.153 52.037 -0.064 0.000 0.613 284 A CB -1.225 17.739 19.000 -0.061 0.000 0.829 284 A HN 1.073 nan 8.150 nan 0.000 0.442 285 A N -0.921 121.816 122.820 -0.139 0.000 1.892 285 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 285 A C 2.157 179.655 177.584 -0.143 0.000 1.188 285 A CA 2.321 54.285 52.037 -0.122 0.000 0.631 285 A CB -0.536 18.378 19.000 -0.143 0.000 0.822 285 A HN 0.422 nan 8.150 nan 0.000 0.447 286 M N -1.957 117.488 119.600 -0.258 0.000 2.229 286 M HA -0.068 4.411 4.480 -0.001 0.000 0.264 286 M C 2.061 178.192 176.300 -0.282 0.000 1.063 286 M CA 1.132 56.179 55.300 -0.420 0.000 1.114 286 M CB -1.529 30.495 32.600 -0.960 0.000 1.387 286 M HN 0.684 nan 8.290 nan 0.000 0.420 287 Y N 0.818 120.995 120.300 -0.206 0.000 2.163 287 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 287 Y C 2.007 177.891 175.900 -0.027 0.000 1.136 287 Y CA 1.653 59.734 58.100 -0.032 0.000 1.147 287 Y CB -0.157 38.305 38.460 0.004 0.000 0.987 287 Y HN 0.097 nan 8.280 nan 0.000 0.509 288 L N -0.289 120.873 121.223 -0.101 0.000 2.023 288 L HA -0.166 4.174 4.340 -0.001 0.000 0.205 288 L C 2.442 179.226 176.870 -0.143 0.000 1.073 288 L CA 1.285 56.031 54.840 -0.158 0.000 0.745 288 L CB -0.592 41.452 42.059 -0.025 0.000 0.900 288 L HN 0.219 nan 8.230 nan 0.000 0.435 289 I N 0.139 120.647 120.570 -0.103 0.000 2.315 289 I HA -0.332 3.837 4.170 -0.001 0.000 0.251 289 I C 2.656 178.731 176.117 -0.070 0.000 1.125 289 I CA 1.733 62.986 61.300 -0.079 0.000 1.392 289 I CB -0.231 37.724 38.000 -0.075 0.000 1.065 289 I HN 0.386 nan 8.210 nan 0.000 0.424 290 S N -0.070 115.578 115.700 -0.088 0.000 2.461 290 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 290 S C 1.889 176.449 174.600 -0.067 0.000 1.005 290 S CA 0.294 58.472 58.200 -0.036 0.000 0.942 290 S CB -0.130 63.093 63.200 0.039 0.000 0.776 290 S HN 0.277 nan 8.310 nan 0.000 0.514 291 K N 1.450 121.765 120.400 -0.143 0.000 2.147 291 K HA 0.082 4.401 4.320 -0.001 0.000 0.205 291 K C 2.076 178.633 176.600 -0.073 0.000 1.049 291 K CA 0.998 57.198 56.287 -0.145 0.000 0.936 291 K CB -0.218 32.157 32.500 -0.209 0.000 0.722 291 K HN 0.375 nan 8.250 nan 0.000 0.446 292 R N 0.210 120.676 120.500 -0.056 0.000 2.140 292 R HA 0.186 4.525 4.340 -0.001 0.000 0.213 292 R C 2.339 178.637 176.300 -0.004 0.000 1.059 292 R CA 0.236 56.316 56.100 -0.032 0.000 1.000 292 R CB -0.180 30.099 30.300 -0.036 0.000 0.910 292 R HN 0.040 nan 8.270 nan 0.000 0.455 293 L N 0.911 122.146 121.223 0.020 0.000 2.083 293 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 293 L C 2.402 179.354 176.870 0.138 0.000 1.083 293 L CA 1.465 56.369 54.840 0.106 0.000 0.752 293 L CB -0.427 41.689 42.059 0.095 0.000 0.899 293 L HN 0.209 nan 8.230 nan 0.000 0.433 294 K N 0.083 120.517 120.400 0.057 0.000 2.097 294 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 294 K C 2.346 178.987 176.600 0.068 0.000 1.049 294 K CA 1.760 58.078 56.287 0.051 0.000 0.933 294 K CB -0.072 32.432 32.500 0.007 0.000 0.717 294 K HN 0.216 nan 8.250 nan 0.000 0.442 295 S N 0.704 116.425 115.700 0.034 0.000 2.336 295 S HA -0.179 4.291 4.470 -0.001 0.000 0.216 295 S C 2.228 176.835 174.600 0.012 0.000 1.032 295 S CA 0.954 59.167 58.200 0.022 0.000 0.973 295 S CB -0.448 62.751 63.200 -0.002 0.000 0.888 295 S HN 0.533 nan 8.310 nan 0.000 0.455 296 R N 0.428 120.910 120.500 -0.031 0.000 2.119 296 R HA -0.155 4.184 4.340 -0.001 0.000 0.246 296 R C 1.785 177.976 176.300 -0.181 0.000 1.146 296 R CA 2.146 58.170 56.100 -0.126 0.000 0.962 296 R CB -0.730 29.448 30.300 -0.203 0.000 0.863 296 R HN 0.583 nan 8.270 nan 0.000 0.442 297 H N 0.561 119.637 119.070 0.009 0.000 2.536 297 H HA 0.162 4.718 4.556 -0.001 0.000 0.276 297 H C -0.044 175.382 175.328 0.163 0.000 1.019 297 H CA 0.567 56.657 56.048 0.071 0.000 1.159 297 H CB 0.151 29.930 29.762 0.029 0.000 1.373 297 H HN 0.213 nan 8.280 nan 0.000 0.584 298 R N -0.246 120.355 120.500 0.168 0.000 3.336 298 R HA -0.181 4.159 4.340 -0.001 0.000 0.260 298 R C -0.820 175.607 176.300 0.212 0.000 1.032 298 R CA -0.016 56.175 56.100 0.151 0.000 0.693 298 R CB -2.076 28.295 30.300 0.119 0.000 1.134 298 R HN 0.049 nan 8.270 nan 0.000 0.433 299 L N 0.819 122.157 121.223 0.193 0.000 2.379 299 L HA 0.251 4.591 4.340 -0.001 0.000 0.269 299 L C 1.221 178.158 176.870 0.111 0.000 1.084 299 L CA -0.027 54.923 54.840 0.184 0.000 0.802 299 L CB 1.133 43.261 42.059 0.115 0.000 1.175 299 L HN 0.169 nan 8.230 nan 0.000 0.448 300 Q N 0.493 120.354 119.800 0.101 0.000 2.526 300 Q HA 0.022 4.361 4.340 -0.001 0.000 0.207 300 Q C -0.014 176.008 176.000 0.036 0.000 1.078 300 Q CA -0.345 55.497 55.803 0.065 0.000 1.041 300 Q CB 0.423 29.197 28.738 0.061 0.000 1.228 300 Q HN 0.522 nan 8.270 nan 0.000 0.603 301 D N 0.016 120.433 120.400 0.027 0.000 2.149 301 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 301 D C 0.209 176.511 176.300 0.003 0.000 0.972 301 D CA 0.899 54.908 54.000 0.015 0.000 0.835 301 D CB 0.067 40.878 40.800 0.018 0.000 0.966 301 D HN 0.273 nan 8.370 nan 0.000 0.476 302 N N 0.065 118.765 118.700 0.001 0.000 2.719 302 N HA 0.014 4.753 4.740 -0.001 0.000 0.243 302 N C 0.579 176.052 175.510 -0.061 0.000 1.104 302 N CA -0.069 52.967 53.050 -0.024 0.000 0.981 302 N CB 0.668 39.149 38.487 -0.010 0.000 1.290 302 N HN -0.187 nan 8.380 nan 0.000 0.513 303 V N 2.416 122.289 119.914 -0.068 0.000 2.546 303 V HA -0.228 3.891 4.120 -0.001 0.000 0.254 303 V C 2.381 178.357 176.094 -0.197 0.000 1.076 303 V CA 1.276 63.519 62.300 -0.095 0.000 1.087 303 V CB -0.559 31.216 31.823 -0.081 0.000 0.674 303 V HN 0.495 nan 8.190 nan 0.000 0.470 304 R N 0.391 120.724 120.500 -0.279 0.000 2.096 304 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 304 R C 2.227 177.988 176.300 -0.898 0.000 1.127 304 R CA 1.233 56.977 56.100 -0.594 0.000 0.968 304 R CB -0.493 29.489 30.300 -0.529 0.000 0.861 304 R HN 0.448 nan 8.270 nan 0.000 0.440 305 E N 0.402 120.336 120.200 -0.443 0.000 2.150 305 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 305 E C 1.347 177.909 176.600 -0.063 0.000 0.985 305 E CA 1.007 57.288 56.400 -0.198 0.000 0.814 305 E CB -0.171 29.525 29.700 -0.006 0.000 0.752 305 E HN 0.339 nan 8.360 nan 0.000 0.466 306 D N 0.457 120.827 120.400 -0.050 0.000 2.178 306 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 306 D C 2.054 178.397 176.300 0.071 0.000 0.974 306 D CA 0.293 54.350 54.000 0.096 0.000 0.841 306 D CB -0.042 40.815 40.800 0.095 0.000 0.953 306 D HN 0.160 nan 8.370 nan 0.000 0.478 307 L N -0.071 121.085 121.223 -0.111 0.000 2.027 307 L HA -0.177 4.162 4.340 -0.001 0.000 0.206 307 L C 2.275 179.226 176.870 0.135 0.000 1.074 307 L CA 1.190 55.985 54.840 -0.075 0.000 0.745 307 L CB -0.322 41.613 42.059 -0.207 0.000 0.898 307 L HN 0.157 nan 8.230 nan 0.000 0.433 308 Y N 0.047 120.394 120.300 0.079 0.000 2.242 308 Y HA -0.261 4.289 4.550 -0.001 0.000 0.291 308 Y C 2.580 178.577 175.900 0.163 0.000 1.137 308 Y CA 0.722 58.882 58.100 0.101 0.000 1.181 308 Y CB -0.137 38.371 38.460 0.080 0.000 0.989 308 Y HN 0.284 nan 8.280 nan 0.000 0.527 309 E N 0.659 121.061 120.200 0.337 0.000 2.051 309 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 309 E C 2.456 179.287 176.600 0.385 0.000 0.991 309 E CA 0.988 57.576 56.400 0.312 0.000 0.799 309 E CB -0.250 29.622 29.700 0.286 0.000 0.748 309 E HN 0.453 nan 8.360 nan 0.000 0.449 310 A N 1.469 124.582 122.820 0.490 0.000 1.883 310 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 310 A C 2.406 180.368 177.584 0.631 0.000 1.186 310 A CA 1.916 54.393 52.037 0.733 0.000 0.624 310 A CB -0.836 18.558 19.000 0.655 0.000 0.822 310 A HN 0.314 nan 8.150 nan 0.000 0.444 311 A N -0.076 123.011 122.820 0.445 0.000 1.883 311 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 311 A C 1.820 179.589 177.584 0.308 0.000 1.186 311 A CA 2.021 54.282 52.037 0.373 0.000 0.624 311 A CB -0.657 18.515 19.000 0.287 0.000 0.822 311 A HN 0.480 nan 8.150 nan 0.000 0.444 312 D N -0.744 119.809 120.400 0.255 0.000 2.144 312 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 312 D C 1.895 178.255 176.300 0.100 0.000 0.978 312 D CA 1.434 55.531 54.000 0.161 0.000 0.833 312 D CB -0.250 40.646 40.800 0.160 0.000 0.961 312 D HN 0.603 nan 8.370 nan 0.000 0.470 313 K N 0.093 120.594 120.400 0.170 0.000 2.097 313 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 313 K C 2.155 178.729 176.600 -0.042 0.000 1.049 313 K CA 0.920 57.272 56.287 0.108 0.000 0.933 313 K CB -0.104 32.526 32.500 0.216 0.000 0.717 313 K HN 0.274 nan 8.250 nan 0.000 0.442 314 W N 1.440 122.605 121.300 -0.224 0.000 2.378 314 W HA -0.206 4.453 4.660 -0.001 0.000 0.313 314 W C 1.752 177.953 176.519 -0.530 0.000 1.197 314 W CA 1.725 58.746 57.345 -0.540 0.000 1.304 314 W CB -0.429 28.823 29.460 -0.346 0.000 1.148 314 W HN 0.028 nan 8.180 nan 0.000 0.494 315 V N 1.384 120.987 119.914 -0.519 0.000 2.469 315 V HA -0.162 3.957 4.120 -0.001 0.000 0.251 315 V C 2.189 177.983 176.094 -0.500 0.000 1.064 315 V CA 2.563 64.522 62.300 -0.569 0.000 1.066 315 V CB -1.343 30.375 31.823 -0.174 0.000 0.667 315 V HN 0.172 nan 8.190 nan 0.000 0.461 316 A N 0.400 123.005 122.820 -0.359 0.000 1.930 316 A HA 0.195 4.514 4.320 -0.001 0.000 0.217 316 A C 2.524 179.887 177.584 -0.368 0.000 1.175 316 A CA 2.000 53.873 52.037 -0.273 0.000 0.627 316 A CB -1.024 17.886 19.000 -0.150 0.000 0.815 316 A HN 1.022 nan 8.150 nan 0.000 0.443 317 A N -0.513 121.979 122.820 -0.548 0.000 1.902 317 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 317 A C 2.182 179.313 177.584 -0.754 0.000 1.181 317 A CA 1.737 53.385 52.037 -0.648 0.000 0.623 317 A CB -0.920 17.405 19.000 -1.126 0.000 0.818 317 A HN 0.376 nan 8.150 nan 0.000 0.443 318 V N -0.734 118.557 119.914 -1.038 0.000 2.490 318 V HA 0.130 4.249 4.120 -0.001 0.000 0.250 318 V C 1.670 177.490 176.094 -0.456 0.000 1.061 318 V CA 1.169 62.971 62.300 -0.831 0.000 1.064 318 V CB -1.809 29.436 31.823 -0.964 0.000 0.670 318 V HN 1.246 nan 8.190 nan 0.000 0.461 319 G N 0.811 109.371 108.800 -0.400 0.000 2.782 319 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.228 319 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.228 319 G C 0.017 174.794 174.900 -0.205 0.000 1.372 319 G CA 0.213 45.163 45.100 -0.251 0.000 0.862 319 G HN 0.585 nan 8.290 nan 0.000 0.547 320 K N -1.046 119.265 120.400 -0.148 0.000 2.387 320 K HA 0.414 4.734 4.320 -0.001 0.000 0.203 320 K C 0.778 177.320 176.600 -0.096 0.000 1.030 320 K CA 0.724 56.940 56.287 -0.120 0.000 1.099 320 K CB 0.834 33.271 32.500 -0.105 0.000 0.863 320 K HN 0.267 nan 8.250 nan 0.000 0.529 321 D N 1.793 122.137 120.400 -0.093 0.000 2.349 321 D HA 0.073 4.712 4.640 -0.001 0.000 0.214 321 D C -0.310 175.953 176.300 -0.062 0.000 1.063 321 D CA 0.223 54.182 54.000 -0.068 0.000 0.847 321 D CB 0.393 41.159 40.800 -0.057 0.000 0.933 321 D HN 0.379 nan 8.370 nan 0.000 0.513 322 R N -0.696 119.754 120.500 -0.082 0.000 2.629 322 R HA 0.334 4.674 4.340 -0.001 0.000 0.266 322 R C -2.529 173.701 176.300 -0.117 0.000 1.051 322 R CA -1.155 54.903 56.100 -0.069 0.000 0.895 322 R CB 0.992 31.270 30.300 -0.036 0.000 1.246 322 R HN -0.337 nan 8.270 nan 0.000 0.459 323 P HA -0.033 nan 4.420 nan 0.000 0.216 323 P C -0.413 176.572 177.300 -0.525 0.000 1.153 323 P CA 1.117 63.952 63.100 -0.442 0.000 0.844 323 P CB 0.193 31.515 31.700 -0.629 0.000 0.787 324 F N -2.398 117.632 119.950 0.133 0.000 2.593 324 F HA 0.436 4.962 4.527 -0.001 0.000 0.320 324 F C 1.987 177.840 175.800 0.088 0.000 1.060 324 F CA -1.178 56.961 58.000 0.232 0.000 0.940 324 F CB 0.874 39.988 39.000 0.190 0.000 1.268 324 F HN -0.336 nan 8.300 nan 0.000 0.475 325 M N 1.092 120.855 119.600 0.271 0.000 2.267 325 M HA -0.030 4.449 4.480 -0.001 0.000 0.263 325 M C 1.672 178.057 176.300 0.140 0.000 1.063 325 M CA 2.323 57.642 55.300 0.031 0.000 1.090 325 M CB -0.355 32.244 32.600 -0.001 0.000 1.392 325 M HN 0.840 nan 8.290 nan 0.000 0.422 326 G N -0.612 108.331 108.800 0.238 0.000 2.920 326 G HA2 0.376 4.335 3.960 -0.001 0.000 0.208 326 G HA3 0.376 4.335 3.960 -0.001 0.000 0.208 326 G C 0.869 175.876 174.900 0.177 0.000 1.159 326 G CA 0.423 45.635 45.100 0.186 0.000 0.784 326 G HN 0.832 nan 8.290 nan 0.000 0.535 327 G N -0.018 108.901 108.800 0.199 0.000 2.972 327 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.265 327 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.265 327 G C 1.011 176.051 174.900 0.234 0.000 1.506 327 G CA 0.637 45.834 45.100 0.160 0.000 1.016 327 G HN 0.331 nan 8.290 nan 0.000 0.563 328 Q N 1.021 120.943 119.800 0.203 0.000 2.020 328 Q HA 0.243 4.582 4.340 -0.001 0.000 0.198 328 Q C 1.046 177.278 176.000 0.386 0.000 0.974 328 Q CA 2.200 58.142 55.803 0.231 0.000 0.829 328 Q CB -0.099 28.720 28.738 0.135 0.000 0.894 328 Q HN 0.725 nan 8.270 nan 0.000 0.433 329 K N 0.199 120.724 120.400 0.208 0.000 2.221 329 K HA 0.471 4.791 4.320 -0.001 0.000 0.243 329 K C -2.556 173.868 176.600 -0.293 0.000 0.968 329 K CA -2.311 53.946 56.287 -0.049 0.000 0.846 329 K CB 0.458 32.987 32.500 0.048 0.000 1.141 329 K HN -0.159 nan 8.250 nan 0.000 0.434 330 P HA 0.038 nan 4.420 nan 0.000 0.274 330 P C -1.201 175.868 177.300 -0.385 0.000 1.231 330 P CA -0.347 62.353 63.100 -0.668 0.000 0.790 330 P CB 0.611 31.689 31.700 -1.036 0.000 0.951 331 N N 1.004 119.656 118.700 -0.081 0.000 2.592 331 N HA 0.207 4.947 4.740 -0.001 0.000 0.292 331 N C 0.719 176.282 175.510 0.088 0.000 1.260 331 N CA -0.855 52.209 53.050 0.024 0.000 0.910 331 N CB 0.383 38.958 38.487 0.146 0.000 1.257 331 N HN -0.079 nan 8.380 nan 0.000 0.569 332 L N 0.100 121.422 121.223 0.164 0.000 2.197 332 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 332 L C 2.509 179.506 176.870 0.212 0.000 1.095 332 L CA 1.789 56.743 54.840 0.190 0.000 0.764 332 L CB -1.584 40.589 42.059 0.189 0.000 0.897 332 L HN 0.862 nan 8.230 nan 0.000 0.436 333 A N -1.328 121.651 122.820 0.265 0.000 1.898 333 A HA -0.137 4.182 4.320 -0.001 0.000 0.214 333 A C 2.067 179.822 177.584 0.285 0.000 1.183 333 A CA 1.312 53.540 52.037 0.319 0.000 0.622 333 A CB -0.376 18.893 19.000 0.449 0.000 0.824 333 A HN 0.386 nan 8.150 nan 0.000 0.444 334 D N -0.062 120.567 120.400 0.382 0.000 2.097 334 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 334 D C 1.696 178.226 176.300 0.383 0.000 0.989 334 D CA 1.116 55.460 54.000 0.574 0.000 0.827 334 D CB -0.156 40.945 40.800 0.503 0.000 0.966 334 D HN 0.228 nan 8.370 nan 0.000 0.456 335 L N 0.993 122.311 121.223 0.158 0.000 2.201 335 L HA -0.051 4.288 4.340 -0.001 0.000 0.212 335 L C 2.383 179.379 176.870 0.211 0.000 1.105 335 L CA 0.800 55.719 54.840 0.132 0.000 0.775 335 L CB -1.100 41.000 42.059 0.068 0.000 0.913 335 L HN -0.083 nan 8.230 nan 0.000 0.440 336 A N -1.148 121.781 122.820 0.182 0.000 1.897 336 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 336 A C 2.335 179.981 177.584 0.103 0.000 1.181 336 A CA 1.585 53.711 52.037 0.148 0.000 0.620 336 A CB -0.653 18.441 19.000 0.158 0.000 0.821 336 A HN 0.183 nan 8.150 nan 0.000 0.443 337 V N -1.321 118.625 119.914 0.053 0.000 2.379 337 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 337 V C 2.329 178.547 176.094 0.206 0.000 1.044 337 V CA 1.868 64.147 62.300 -0.036 0.000 1.036 337 V CB -1.117 30.333 31.823 -0.622 0.000 0.664 337 V HN 0.705 nan 8.190 nan 0.000 0.453 338 Y N 2.066 122.526 120.300 0.267 0.000 2.114 338 Y HA -0.151 4.398 4.550 -0.001 0.000 0.284 338 Y C 2.413 178.370 175.900 0.095 0.000 1.143 338 Y CA 2.003 60.189 58.100 0.143 0.000 1.135 338 Y CB -0.808 37.556 38.460 -0.160 0.000 0.980 338 Y HN 0.201 nan 8.280 nan 0.000 0.499 339 G N -0.376 108.449 108.800 0.041 0.000 2.442 339 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 339 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 339 G C 1.634 176.481 174.900 -0.089 0.000 1.141 339 G CA 1.393 46.462 45.100 -0.051 0.000 0.763 339 G HN 0.400 nan 8.290 nan 0.000 0.554 340 V N 0.651 120.536 119.914 -0.048 0.000 2.358 340 V HA -0.061 4.059 4.120 -0.001 0.000 0.246 340 V C 2.874 178.926 176.094 -0.070 0.000 1.047 340 V CA 1.380 63.623 62.300 -0.096 0.000 1.035 340 V CB -0.283 31.471 31.823 -0.114 0.000 0.658 340 V HN 0.346 nan 8.190 nan 0.000 0.452 341 L N -0.205 121.030 121.223 0.020 0.000 2.109 341 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 341 L C 2.691 179.658 176.870 0.162 0.000 1.086 341 L CA 1.548 56.476 54.840 0.145 0.000 0.760 341 L CB -0.681 41.583 42.059 0.341 0.000 0.910 341 L HN 0.291 nan 8.230 nan 0.000 0.437 342 R N 0.432 120.935 120.500 0.005 0.000 2.117 342 R HA -0.193 4.146 4.340 -0.001 0.000 0.243 342 R C 2.130 178.344 176.300 -0.144 0.000 1.143 342 R CA 1.595 57.625 56.100 -0.117 0.000 0.968 342 R CB -0.529 29.529 30.300 -0.403 0.000 0.863 342 R HN 0.149 nan 8.270 nan 0.000 0.444 343 V N 1.115 120.979 119.914 -0.083 0.000 2.527 343 V HA -0.266 3.853 4.120 -0.001 0.000 0.255 343 V C 2.037 178.137 176.094 0.010 0.000 1.081 343 V CA 2.084 64.368 62.300 -0.026 0.000 1.092 343 V CB -0.249 31.537 31.823 -0.062 0.000 0.673 343 V HN 0.471 nan 8.190 nan 0.000 0.470 344 M N -1.370 118.195 119.600 -0.059 0.000 2.495 344 M HA 0.123 4.602 4.480 -0.001 0.000 0.237 344 M C 0.549 176.654 176.300 -0.325 0.000 1.131 344 M CA 0.179 55.433 55.300 -0.077 0.000 1.032 344 M CB 0.078 32.727 32.600 0.082 0.000 1.513 344 M HN 0.259 nan 8.290 nan 0.000 0.488 345 E N 1.212 120.993 120.200 -0.698 0.000 2.608 345 E HA -0.013 4.336 4.350 -0.001 0.000 0.259 345 E C 1.071 177.283 176.600 -0.646 0.000 0.951 345 E CA 0.991 56.727 56.400 -1.107 0.000 0.945 345 E CB 0.275 29.471 29.700 -0.840 0.000 0.916 345 E HN 0.582 nan 8.360 nan 0.000 0.477 346 G N 2.262 110.786 108.800 -0.461 0.000 2.234 346 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.235 346 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.235 346 G C -0.023 174.719 174.900 -0.263 0.000 0.997 346 G CA -0.234 44.663 45.100 -0.337 0.000 0.623 346 G HN 0.317 nan 8.290 nan 0.000 0.514 347 L N 1.388 122.466 121.223 -0.242 0.000 2.399 347 L HA 0.555 4.894 4.340 -0.001 0.000 0.265 347 L C 1.383 178.235 176.870 -0.031 0.000 1.089 347 L CA -0.423 54.328 54.840 -0.148 0.000 0.802 347 L CB 0.816 42.778 42.059 -0.161 0.000 1.180 347 L HN -0.003 nan 8.230 nan 0.000 0.454 348 D N 1.313 121.695 120.400 -0.030 0.000 2.123 348 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 348 D C 1.910 178.215 176.300 0.009 0.000 0.992 348 D CA 1.728 55.726 54.000 -0.003 0.000 0.833 348 D CB 0.156 40.951 40.800 -0.009 0.000 0.954 348 D HN 0.672 nan 8.370 nan 0.000 0.455 349 A N 0.356 123.173 122.820 -0.005 0.000 1.917 349 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 349 A C 2.164 179.766 177.584 0.030 0.000 1.182 349 A CA 1.380 53.413 52.037 -0.007 0.000 0.633 349 A CB -1.086 17.893 19.000 -0.034 0.000 0.819 349 A HN 0.280 nan 8.150 nan 0.000 0.448 350 F N 0.856 120.750 119.950 -0.094 0.000 2.146 350 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 350 F C 1.856 177.605 175.800 -0.084 0.000 1.096 350 F CA 1.928 59.865 58.000 -0.106 0.000 1.275 350 F CB -0.097 38.815 39.000 -0.146 0.000 1.008 350 F HN 0.229 nan 8.300 nan 0.000 0.480 351 D N 0.289 120.732 120.400 0.073 0.000 2.117 351 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 351 D C 1.842 178.113 176.300 -0.048 0.000 0.987 351 D CA 1.482 55.487 54.000 0.009 0.000 0.829 351 D CB -0.465 40.363 40.800 0.047 0.000 0.961 351 D HN 0.313 nan 8.370 nan 0.000 0.460 352 D N 0.679 121.059 120.400 -0.032 0.000 2.097 352 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 352 D C 2.255 178.515 176.300 -0.067 0.000 0.989 352 D CA 0.100 54.068 54.000 -0.054 0.000 0.827 352 D CB -0.461 40.312 40.800 -0.045 0.000 0.966 352 D HN 0.129 nan 8.370 nan 0.000 0.456 353 L N 0.360 121.555 121.223 -0.046 0.000 1.997 353 L HA -0.239 4.100 4.340 -0.001 0.000 0.216 353 L C 2.114 178.864 176.870 -0.200 0.000 1.074 353 L CA 1.466 56.263 54.840 -0.072 0.000 0.763 353 L CB -0.233 41.692 42.059 -0.223 0.000 0.890 353 L HN 0.074 nan 8.230 nan 0.000 0.434 354 M N -0.983 118.415 119.600 -0.336 0.000 2.213 354 M HA -0.230 4.249 4.480 -0.001 0.000 0.263 354 M C 2.095 178.306 176.300 -0.148 0.000 1.062 354 M CA 1.601 56.736 55.300 -0.276 0.000 1.105 354 M CB -1.248 31.148 32.600 -0.339 0.000 1.385 354 M HN 0.367 nan 8.290 nan 0.000 0.417 355 Q N -0.380 119.373 119.800 -0.078 0.000 2.245 355 Q HA -0.073 4.266 4.340 -0.001 0.000 0.201 355 Q C 1.094 177.025 176.000 -0.114 0.000 0.955 355 Q CA 1.172 56.958 55.803 -0.029 0.000 0.870 355 Q CB 0.168 28.970 28.738 0.105 0.000 0.945 355 Q HN 0.640 nan 8.270 nan 0.000 0.461 356 H N -1.860 116.965 119.070 -0.410 0.000 2.674 356 H HA 0.206 4.761 4.556 -0.001 0.000 0.274 356 H C 0.494 175.498 175.328 -0.539 0.000 1.121 356 H CA 0.737 56.446 56.048 -0.566 0.000 1.132 356 H CB 0.952 30.135 29.762 -0.965 0.000 1.606 356 H HN 0.350 nan 8.280 nan 0.000 0.558 357 T N -3.856 110.547 114.554 -0.253 0.000 3.041 357 T HA 0.018 4.367 4.350 -0.001 0.000 0.276 357 T C 0.298 175.022 174.700 0.040 0.000 0.948 357 T CA -0.216 61.825 62.100 -0.098 0.000 0.885 357 T CB -0.072 68.804 68.868 0.012 0.000 1.175 357 T HN 0.454 nan 8.240 nan 0.000 0.529 358 H N -0.318 118.747 119.070 -0.008 0.000 2.936 358 H HA -0.109 4.446 4.556 -0.001 0.000 0.276 358 H C 0.676 176.051 175.328 0.078 0.000 1.216 358 H CA 0.770 56.830 56.048 0.020 0.000 1.132 358 H CB -1.676 28.090 29.762 0.006 0.000 1.303 358 H HN 0.502 nan 8.280 nan 0.000 0.370 359 I N -0.452 120.236 120.570 0.196 0.000 3.854 359 I HA -0.077 4.092 4.170 -0.001 0.000 0.312 359 I C 2.283 178.624 176.117 0.373 0.000 1.273 359 I CA 0.606 62.088 61.300 0.303 0.000 1.298 359 I CB -0.006 38.175 38.000 0.301 0.000 1.071 359 I HN 0.349 nan 8.210 nan 0.000 0.428 360 Q N 1.595 121.521 119.800 0.210 0.000 2.045 360 Q HA -0.203 4.137 4.340 -0.001 0.000 0.206 360 Q C -0.746 175.423 176.000 0.282 0.000 0.991 360 Q CA 2.427 58.354 55.803 0.207 0.000 0.851 360 Q CB -0.803 27.987 28.738 0.087 0.000 0.911 360 Q HN 0.315 nan 8.270 nan 0.000 0.418 361 P HA -0.215 nan 4.420 nan 0.000 0.215 361 P C 0.414 177.846 177.300 0.220 0.000 1.163 361 P CA 1.641 64.850 63.100 0.182 0.000 0.894 361 P CB -0.448 31.335 31.700 0.138 0.000 0.791 362 W N -1.094 120.289 121.300 0.140 0.000 2.381 362 W HA -0.196 4.463 4.660 -0.001 0.000 0.301 362 W C 2.404 179.094 176.519 0.285 0.000 1.205 362 W CA 1.005 58.447 57.345 0.160 0.000 1.285 362 W CB -1.213 28.382 29.460 0.225 0.000 1.133 362 W HN -0.095 nan 8.180 nan 0.000 0.521 363 Y N 0.853 121.282 120.300 0.214 0.000 2.097 363 Y HA -0.302 4.248 4.550 -0.001 0.000 0.282 363 Y C 2.366 178.230 175.900 -0.059 0.000 1.152 363 Y CA 2.761 60.856 58.100 -0.008 0.000 1.136 363 Y CB -0.690 37.957 38.460 0.312 0.000 0.975 363 Y HN -0.084 nan 8.280 nan 0.000 0.498 364 L N -0.465 120.909 121.223 0.252 0.000 2.131 364 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 364 L C 2.598 179.460 176.870 -0.013 0.000 1.092 364 L CA 1.378 56.307 54.840 0.148 0.000 0.759 364 L CB -0.493 41.664 42.059 0.164 0.000 0.903 364 L HN 0.172 nan 8.230 nan 0.000 0.435 365 R N -0.410 120.057 120.500 -0.055 0.000 2.075 365 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 365 R C 2.207 178.542 176.300 0.058 0.000 1.126 365 R CA 1.077 57.161 56.100 -0.027 0.000 0.963 365 R CB -0.103 30.093 30.300 -0.173 0.000 0.858 365 R HN 0.108 nan 8.270 nan 0.000 0.435 366 V N 0.423 120.181 119.914 -0.259 0.000 2.667 366 V HA -0.165 3.954 4.120 -0.001 0.000 0.252 366 V C 2.067 177.751 176.094 -0.683 0.000 1.065 366 V CA 1.759 63.724 62.300 -0.557 0.000 1.083 366 V CB -0.245 30.926 31.823 -1.087 0.000 0.692 366 V HN 0.408 nan 8.190 nan 0.000 0.468 367 E N 0.823 120.670 120.200 -0.588 0.000 2.047 367 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 367 E C 2.442 178.933 176.600 -0.182 0.000 0.987 367 E CA 1.321 57.484 56.400 -0.395 0.000 0.799 367 E CB -0.043 29.582 29.700 -0.124 0.000 0.752 367 E HN 0.633 nan 8.360 nan 0.000 0.449 368 R N 0.140 120.581 120.500 -0.097 0.000 2.148 368 R HA 0.072 4.411 4.340 -0.001 0.000 0.223 368 R C 2.279 178.557 176.300 -0.037 0.000 1.088 368 R CA 0.902 56.979 56.100 -0.038 0.000 0.985 368 R CB -0.341 29.959 30.300 0.000 0.000 0.880 368 R HN 0.091 nan 8.270 nan 0.000 0.451 369 A N 1.936 124.733 122.820 -0.037 0.000 1.969 369 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 369 A C 2.168 179.749 177.584 -0.005 0.000 1.169 369 A CA 0.960 52.996 52.037 -0.001 0.000 0.635 369 A CB -0.340 18.625 19.000 -0.059 0.000 0.810 369 A HN 0.230 nan 8.150 nan 0.000 0.445 370 I N -0.155 120.386 120.570 -0.048 0.000 2.235 370 I HA -0.170 3.999 4.170 -0.001 0.000 0.241 370 I C 2.814 178.888 176.117 -0.071 0.000 1.085 370 I CA 1.692 62.974 61.300 -0.030 0.000 1.378 370 I CB -0.694 37.254 38.000 -0.088 0.000 1.076 370 I HN 0.490 nan 8.210 nan 0.000 0.415 371 T N -1.900 112.618 114.554 -0.060 0.000 2.929 371 T HA -0.200 4.149 4.350 -0.001 0.000 0.271 371 T C 1.392 176.055 174.700 -0.061 0.000 1.085 371 T CA 1.105 63.178 62.100 -0.045 0.000 1.125 371 T CB -0.448 68.405 68.868 -0.025 0.000 0.874 371 T HN 0.245 nan 8.240 nan 0.000 0.494 372 E N 1.039 121.194 120.200 -0.075 0.000 2.438 372 E HA 0.520 4.870 4.350 -0.001 0.000 0.192 372 E C 0.959 177.479 176.600 -0.134 0.000 1.110 372 E CA 0.275 56.624 56.400 -0.085 0.000 0.893 372 E CB -0.684 28.973 29.700 -0.072 0.000 0.990 372 E HN 0.749 nan 8.360 nan 0.000 0.490 373 A N 0.000 122.733 122.820 -0.146 0.000 2.254 373 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 373 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 373 A CB 0.000 18.921 19.000 -0.132 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486