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 2gp1_1_G DATA FIRST_RESID 119 DATA SEQUENCE MQIPGIIMPG LRRLTIRDLL AQGRTSSNAL EYVREEVFTN NXXXXXXXXX DATA SEQUENCE XXESDITFSK QTANVKTIAH WVQASRQVMD DAPMLQSYIN NRLMYGLALK DATA SEQUENCE EEGQLLNGDG TGDNLEGLNK VATAYDTSLN ATGDTRADII AHAIYQVTES DATA SEQUENCE EFSASGIVLN PRDWHNIALL KDNEGRYIFG GPQAFTSNIM WGLPVVPTKA DATA SEQUENCE QAAGTFTVGG FDMASQVFDR MDATVEVSRE DRDNFVKNML TILCEERLAL DATA SEQUENCE AHYRPTAIIK GTFSS 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 119 M HA 0.000 nan 4.480 nan 0.000 0.227 119 M C 0.000 176.304 176.300 0.006 0.000 1.140 119 M CA 0.000 55.303 55.300 0.005 0.000 0.988 119 M CB 0.000 32.602 32.600 0.003 0.000 1.302 120 Q N 0.371 120.176 119.800 0.008 0.000 2.181 120 Q HA 0.333 4.673 4.340 0.000 0.000 0.244 120 Q C 0.074 176.081 176.000 0.011 0.000 0.745 120 Q CA 0.060 55.869 55.803 0.009 0.000 0.934 120 Q CB 1.447 30.190 28.738 0.010 0.000 1.220 120 Q HN 0.466 nan 8.270 nan 0.000 0.478 121 I N 3.926 124.504 120.570 0.013 0.000 2.428 121 I HA 0.325 4.495 4.170 0.000 0.000 0.279 121 I C -1.922 174.204 176.117 0.016 0.000 1.040 121 I CA -1.688 59.621 61.300 0.015 0.000 1.171 121 I CB 1.042 39.054 38.000 0.019 0.000 1.312 121 I HN -0.073 nan 8.210 nan 0.000 0.470 122 P HA 0.098 nan 4.420 nan 0.000 0.214 122 P C 0.779 178.088 177.300 0.015 0.000 1.144 122 P CA 0.677 63.785 63.100 0.014 0.000 0.884 122 P CB 0.828 32.535 31.700 0.011 0.000 0.784 123 G N 1.735 110.543 108.800 0.014 0.000 3.058 123 G HA2 0.522 4.482 3.960 0.000 0.000 0.316 123 G HA3 0.522 4.482 3.960 0.000 0.000 0.316 123 G C 0.061 174.972 174.900 0.018 0.000 0.951 123 G CA -0.376 44.733 45.100 0.014 0.000 1.535 123 G HN 0.132 nan 8.290 nan 0.000 0.500 124 I N 0.867 121.450 120.570 0.023 0.000 2.498 124 I HA 0.279 4.449 4.170 0.000 0.000 0.301 124 I C 0.072 176.208 176.117 0.032 0.000 0.984 124 I CA -1.186 60.131 61.300 0.029 0.000 1.204 124 I CB 2.051 40.071 38.000 0.035 0.000 1.362 124 I HN 0.102 nan 8.210 nan 0.000 0.471 125 I N 5.328 125.917 120.570 0.032 0.000 2.566 125 I HA -0.002 4.168 4.170 0.000 0.000 0.286 125 I C 0.669 176.812 176.117 0.043 0.000 1.060 125 I CA 0.307 61.627 61.300 0.032 0.000 2.222 125 I CB -1.131 36.884 38.000 0.026 0.000 1.534 125 I HN 0.492 nan 8.210 nan 0.000 0.987 126 M N 2.101 121.733 119.600 0.052 0.000 2.238 126 M HA 0.367 4.847 4.480 0.000 0.000 0.350 126 M C -2.185 174.161 176.300 0.076 0.000 1.321 126 M CA -1.310 54.035 55.300 0.075 0.000 1.097 126 M CB -0.564 32.088 32.600 0.088 0.000 1.713 126 M HN 0.004 nan 8.290 nan 0.000 0.455 127 P HA 0.163 nan 4.420 nan 0.000 0.264 127 P C -0.091 177.259 177.300 0.083 0.000 1.236 127 P CA 0.256 63.379 63.100 0.038 0.000 0.811 127 P CB 0.143 31.834 31.700 -0.016 0.000 0.840 128 G N 3.738 112.585 108.800 0.078 0.000 2.333 128 G HA2 0.337 4.297 3.960 0.000 0.000 0.290 128 G HA3 0.337 4.297 3.960 0.000 0.000 0.290 128 G C -0.317 174.636 174.900 0.089 0.000 1.150 128 G CA -0.505 44.665 45.100 0.116 0.000 0.895 128 G HN 0.554 nan 8.290 nan 0.000 0.444 129 L N 3.145 124.462 121.223 0.156 0.000 2.700 129 L HA 0.095 4.435 4.340 0.000 0.000 0.272 129 L C 1.926 178.833 176.870 0.062 0.000 1.176 129 L CA -0.043 54.849 54.840 0.087 0.000 0.961 129 L CB 0.190 42.362 42.059 0.189 0.000 1.249 129 L HN 0.633 nan 8.230 nan 0.000 0.487 130 R N 2.607 123.125 120.500 0.030 0.000 2.398 130 R HA -0.267 4.073 4.340 0.000 0.000 0.233 130 R C 0.248 176.565 176.300 0.027 0.000 1.022 130 R CA 2.182 58.298 56.100 0.027 0.000 0.855 130 R CB -0.630 29.686 30.300 0.025 0.000 0.962 130 R HN 0.683 nan 8.270 nan 0.000 0.416 131 R N 0.055 120.571 120.500 0.026 0.000 2.294 131 R HA 0.235 4.575 4.340 0.000 0.000 0.319 131 R C 0.401 176.706 176.300 0.008 0.000 0.984 131 R CA -0.280 55.826 56.100 0.010 0.000 0.861 131 R CB 0.553 30.850 30.300 -0.004 0.000 1.104 131 R HN 0.233 nan 8.270 nan 0.000 0.451 132 L N 3.244 124.464 121.223 -0.005 0.000 2.798 132 L HA -0.070 4.270 4.340 0.000 0.000 0.254 132 L C 0.166 177.005 176.870 -0.051 0.000 1.176 132 L CA 0.417 55.245 54.840 -0.019 0.000 0.991 132 L CB -0.571 41.474 42.059 -0.024 0.000 1.225 132 L HN 0.855 nan 8.230 nan 0.000 0.420 133 T N 0.120 114.643 114.554 -0.050 0.000 7.103 133 T HA -0.438 3.912 4.350 0.000 0.000 0.229 133 T C 1.400 176.023 174.700 -0.129 0.000 1.666 133 T CA 2.590 64.640 62.100 -0.084 0.000 1.411 133 T CB -0.779 68.045 68.868 -0.073 0.000 1.637 133 T HN 0.405 nan 8.240 nan 0.000 0.518 134 I N 0.993 121.472 120.570 -0.152 0.000 2.193 134 I HA -0.079 4.091 4.170 0.000 0.000 0.240 134 I C 2.931 178.940 176.117 -0.180 0.000 1.084 134 I CA 1.631 62.805 61.300 -0.211 0.000 1.365 134 I CB -0.467 37.407 38.000 -0.209 0.000 1.064 134 I HN 0.285 nan 8.210 nan 0.000 0.410 135 R N 1.040 121.457 120.500 -0.137 0.000 2.103 135 R HA -0.246 4.094 4.340 0.000 0.000 0.242 135 R C 1.862 178.105 176.300 -0.096 0.000 1.142 135 R CA 2.173 58.203 56.100 -0.116 0.000 0.960 135 R CB -0.245 29.994 30.300 -0.102 0.000 0.858 135 R HN 0.248 nan 8.270 nan 0.000 0.439 136 D N 0.259 120.610 120.400 -0.083 0.000 2.218 136 D HA -0.117 4.523 4.640 0.000 0.000 0.204 136 D C 1.830 178.101 176.300 -0.049 0.000 0.976 136 D CA 0.805 54.771 54.000 -0.058 0.000 0.853 136 D CB 0.023 40.796 40.800 -0.045 0.000 0.939 136 D HN 0.276 nan 8.370 nan 0.000 0.481 137 L N -0.334 120.844 121.223 -0.073 0.000 2.156 137 L HA 0.005 4.346 4.340 0.000 0.000 0.208 137 L C 1.014 177.892 176.870 0.014 0.000 1.095 137 L CA 0.272 55.090 54.840 -0.036 0.000 0.770 137 L CB -0.082 41.898 42.059 -0.132 0.000 0.914 137 L HN -0.003 nan 8.230 nan 0.000 0.439 138 L N -0.668 120.530 121.223 -0.041 0.000 2.468 138 L HA 0.366 4.706 4.340 0.000 0.000 0.254 138 L C 0.509 177.346 176.870 -0.055 0.000 1.171 138 L CA -0.590 54.230 54.840 -0.033 0.000 0.809 138 L CB 0.610 42.611 42.059 -0.097 0.000 1.155 138 L HN -0.053 nan 8.230 nan 0.000 0.473 139 A N 1.025 123.801 122.820 -0.073 0.000 2.316 139 A HA 0.530 4.850 4.320 0.000 0.000 0.284 139 A C -0.602 176.887 177.584 -0.157 0.000 1.115 139 A CA -0.331 51.658 52.037 -0.080 0.000 0.812 139 A CB 0.574 19.547 19.000 -0.047 0.000 1.064 139 A HN 0.731 nan 8.150 nan 0.000 0.489 140 Q N -0.072 119.645 119.800 -0.139 0.000 2.377 140 Q HA 0.660 5.000 4.340 0.000 0.000 0.271 140 Q C 0.057 175.956 176.000 -0.168 0.000 1.077 140 Q CA -0.545 55.152 55.803 -0.178 0.000 0.820 140 Q CB 2.513 31.180 28.738 -0.119 0.000 1.347 140 Q HN 0.959 nan 8.270 nan 0.000 0.444 141 G N 0.703 109.380 108.800 -0.205 0.000 2.827 141 G HA2 0.747 4.707 3.960 0.000 0.000 0.296 141 G HA3 0.747 4.707 3.960 0.000 0.000 0.296 141 G C -1.398 173.472 174.900 -0.051 0.000 1.362 141 G CA -0.726 44.300 45.100 -0.124 0.000 0.809 141 G HN 0.424 nan 8.290 nan 0.000 0.522 142 R N -1.123 119.389 120.500 0.020 0.000 2.698 142 R HA 0.750 5.090 4.340 0.000 0.000 0.275 142 R C -1.476 174.880 176.300 0.093 0.000 1.001 142 R CA -0.723 55.407 56.100 0.051 0.000 0.896 142 R CB 2.392 32.707 30.300 0.025 0.000 1.218 142 R HN 0.622 nan 8.270 nan 0.000 0.462 143 T N -0.606 114.004 114.554 0.094 0.000 2.853 143 T HA 0.326 4.676 4.350 0.000 0.000 0.311 143 T C -0.941 173.790 174.700 0.051 0.000 1.307 143 T CA -0.430 61.720 62.100 0.082 0.000 1.019 143 T CB 1.669 70.600 68.868 0.105 0.000 1.264 143 T HN 0.413 nan 8.240 nan 0.000 0.497 144 S N 2.059 117.780 115.700 0.035 0.000 2.384 144 S HA 0.523 4.993 4.470 0.000 0.000 0.227 144 S C -0.435 174.175 174.600 0.017 0.000 1.257 144 S CA -0.453 57.761 58.200 0.024 0.000 1.249 144 S CB 0.330 63.542 63.200 0.019 0.000 1.018 144 S HN 0.612 nan 8.310 nan 0.000 0.478 145 S N 0.582 116.290 115.700 0.014 0.000 2.632 145 S HA 0.451 4.921 4.470 0.000 0.000 0.289 145 S C 0.808 175.406 174.600 -0.003 0.000 1.115 145 S CA -0.615 57.587 58.200 0.003 0.000 0.889 145 S CB 1.388 64.587 63.200 -0.002 0.000 1.116 145 S HN 0.372 nan 8.310 nan 0.000 0.486 146 N N 1.058 119.754 118.700 -0.006 0.000 2.216 146 N HA 0.221 4.961 4.740 0.000 0.000 0.183 146 N C 0.141 175.639 175.510 -0.020 0.000 1.017 146 N CA 1.396 54.442 53.050 -0.008 0.000 0.861 146 N CB -0.001 38.483 38.487 -0.004 0.000 0.986 146 N HN 0.678 nan 8.380 nan 0.000 0.428 147 A N -0.950 121.851 122.820 -0.031 0.000 2.525 147 A HA 0.732 5.052 4.320 0.000 0.000 0.291 147 A C -1.801 175.731 177.584 -0.087 0.000 1.268 147 A CA -0.725 51.280 52.037 -0.054 0.000 0.712 147 A CB 0.855 19.838 19.000 -0.027 0.000 1.320 147 A HN 0.093 nan 8.150 nan 0.000 0.456 148 L N -0.309 120.850 121.223 -0.106 0.000 2.445 148 L HA 0.581 4.921 4.340 0.000 0.000 0.262 148 L C -0.767 176.134 176.870 0.051 0.000 0.974 148 L CA -0.359 54.410 54.840 -0.119 0.000 0.822 148 L CB 2.278 44.071 42.059 -0.444 0.000 1.339 148 L HN 0.727 nan 8.230 nan 0.000 0.409 149 E N 2.200 122.455 120.200 0.092 0.000 2.155 149 E HA 0.458 4.808 4.350 0.000 0.000 0.264 149 E C -1.554 175.182 176.600 0.228 0.000 0.886 149 E CA -0.398 56.079 56.400 0.128 0.000 0.752 149 E CB 1.860 31.584 29.700 0.040 0.000 1.133 149 E HN 0.528 nan 8.360 nan 0.000 0.414 150 Y N -0.326 119.995 120.300 0.035 0.000 3.159 150 Y HA 0.812 5.362 4.550 0.000 0.000 0.299 150 Y C -0.726 175.224 175.900 0.083 0.000 1.666 150 Y CA -1.159 56.983 58.100 0.071 0.000 1.049 150 Y CB 0.925 39.498 38.460 0.189 0.000 1.413 150 Y HN 0.037 nan 8.280 nan 0.000 0.576 151 V N 1.783 121.792 119.914 0.158 0.000 2.610 151 V HA 0.460 4.580 4.120 0.000 0.000 0.298 151 V C -0.661 175.590 176.094 0.263 0.000 1.067 151 V CA -0.989 61.356 62.300 0.075 0.000 0.894 151 V CB 1.411 33.269 31.823 0.060 0.000 1.015 151 V HN 0.718 nan 8.190 nan 0.000 0.432 152 R N 2.101 122.713 120.500 0.188 0.000 2.608 152 R HA 0.643 4.983 4.340 0.000 0.000 0.255 152 R C -0.370 176.096 176.300 0.277 0.000 1.086 152 R CA -0.821 55.452 56.100 0.288 0.000 1.125 152 R CB 1.600 32.013 30.300 0.188 0.000 1.193 152 R HN 0.698 nan 8.270 nan 0.000 0.553 153 E N 1.104 121.411 120.200 0.178 0.000 2.165 153 E HA 0.057 4.407 4.350 0.000 0.000 0.266 153 E C -0.164 176.419 176.600 -0.029 0.000 0.889 153 E CA -0.260 56.122 56.400 -0.029 0.000 0.756 153 E CB 1.235 30.882 29.700 -0.089 0.000 1.131 153 E HN 0.471 nan 8.360 nan 0.000 0.411 154 E N 2.276 122.435 120.200 -0.067 0.000 2.011 154 E HA 0.045 4.395 4.350 0.000 0.000 0.191 154 E C 0.223 176.808 176.600 -0.026 0.000 0.979 154 E CA 0.845 57.227 56.400 -0.029 0.000 0.822 154 E CB 0.320 30.008 29.700 -0.021 0.000 0.782 154 E HN 0.300 nan 8.360 nan 0.000 0.459 155 V N 1.877 121.765 119.914 -0.043 0.000 2.483 155 V HA 0.240 4.360 4.120 0.000 0.000 0.297 155 V C -0.929 175.180 176.094 0.024 0.000 1.027 155 V CA -0.758 61.534 62.300 -0.013 0.000 0.855 155 V CB 1.570 33.376 31.823 -0.029 0.000 0.995 155 V HN 0.115 nan 8.190 nan 0.000 0.424 156 F N 3.718 123.611 119.950 -0.096 0.000 2.375 156 F HA 0.591 5.118 4.527 0.000 0.000 0.361 156 F C 0.355 176.117 175.800 -0.062 0.000 1.117 156 F CA -0.478 57.467 58.000 -0.093 0.000 1.037 156 F CB 1.490 40.443 39.000 -0.078 0.000 1.192 156 F HN 0.449 nan 8.300 nan 0.000 0.452 157 T N 5.612 119.814 114.554 -0.587 0.000 2.891 157 T HA 0.119 4.469 4.350 0.000 0.000 0.315 157 T C -0.268 173.916 174.700 -0.860 0.000 1.054 157 T CA -0.293 61.462 62.100 -0.575 0.000 0.958 157 T CB -0.459 68.250 68.868 -0.265 0.000 1.008 157 T HN 0.552 nan 8.240 nan 0.000 0.521 158 N N 4.435 122.528 118.700 -1.011 0.000 2.406 158 N HA 0.206 4.946 4.740 0.000 0.000 0.251 158 N C -0.320 175.023 175.510 -0.278 0.000 1.069 158 N CA -0.169 52.472 53.050 -0.682 0.000 0.947 158 N CB 0.340 38.549 38.487 -0.463 0.000 1.111 158 N HN 0.372 nan 8.380 nan 0.000 0.497 172 S N 2.988 118.694 115.700 0.010 0.000 2.621 172 S HA 0.633 5.103 4.470 0.000 0.000 0.302 172 S C -0.953 173.670 174.600 0.039 0.000 1.093 172 S CA -0.903 57.299 58.200 0.003 0.000 1.017 172 S CB 1.707 64.946 63.200 0.065 0.000 1.077 172 S HN 0.533 nan 8.310 nan 0.000 0.517 173 D N 0.423 120.841 120.400 0.029 0.000 2.756 173 D HA 0.498 5.138 4.640 0.000 0.000 0.226 173 D C -1.499 174.869 176.300 0.114 0.000 1.186 173 D CA -0.392 53.646 54.000 0.063 0.000 0.845 173 D CB 1.645 42.456 40.800 0.018 0.000 1.610 173 D HN 0.458 nan 8.370 nan 0.000 0.465 174 I N 1.784 122.422 120.570 0.114 0.000 2.447 174 I HA 0.217 4.387 4.170 0.000 0.000 0.287 174 I C 0.014 176.048 176.117 -0.139 0.000 1.023 174 I CA -0.517 60.793 61.300 0.016 0.000 1.083 174 I CB 2.232 40.218 38.000 -0.024 0.000 1.245 174 I HN 0.055 nan 8.210 nan 0.000 0.434 175 T N 5.859 120.277 114.554 -0.227 0.000 2.837 175 T HA 0.613 4.963 4.350 0.000 0.000 0.285 175 T C -0.531 173.949 174.700 -0.366 0.000 0.984 175 T CA -0.064 61.938 62.100 -0.163 0.000 1.049 175 T CB 0.662 69.493 68.868 -0.062 0.000 0.947 175 T HN 0.156 nan 8.240 nan 0.000 0.472 176 F N 0.904 120.880 119.950 0.043 0.000 2.639 176 F HA 0.737 5.264 4.527 0.000 0.000 0.339 176 F C 0.505 176.313 175.800 0.013 0.000 1.071 176 F CA -0.802 57.219 58.000 0.035 0.000 0.994 176 F CB 1.980 40.999 39.000 0.030 0.000 1.341 176 F HN 0.563 nan 8.300 nan 0.000 0.498 177 S N -0.101 115.732 115.700 0.222 0.000 2.535 177 S HA 0.364 4.834 4.470 0.000 0.000 0.272 177 S C -1.441 173.168 174.600 0.015 0.000 1.149 177 S CA -1.217 57.033 58.200 0.084 0.000 0.888 177 S CB 1.697 64.919 63.200 0.036 0.000 1.110 177 S HN 0.657 nan 8.310 nan 0.000 0.463 178 K N 1.950 122.336 120.400 -0.022 0.000 2.273 178 K HA 0.265 4.585 4.320 0.000 0.000 0.287 178 K C -0.544 175.975 176.600 -0.136 0.000 1.089 178 K CA -0.209 56.034 56.287 -0.074 0.000 0.909 178 K CB 0.287 32.761 32.500 -0.044 0.000 1.123 178 K HN 0.564 nan 8.250 nan 0.000 0.473 179 Q N 1.804 121.430 119.800 -0.291 0.000 2.297 179 Q HA 0.405 4.745 4.340 0.000 0.000 0.269 179 Q C -0.729 175.070 176.000 -0.336 0.000 1.051 179 Q CA -0.649 54.937 55.803 -0.361 0.000 0.869 179 Q CB 2.260 30.681 28.738 -0.528 0.000 1.346 179 Q HN 0.578 nan 8.270 nan 0.000 0.457 180 T N 0.389 114.864 114.554 -0.131 0.000 2.881 180 T HA 0.690 5.040 4.350 0.000 0.000 0.290 180 T C -1.027 173.755 174.700 0.137 0.000 1.000 180 T CA -0.676 61.438 62.100 0.023 0.000 0.978 180 T CB 1.493 70.363 68.868 0.003 0.000 0.997 180 T HN 0.562 nan 8.240 nan 0.000 0.443 181 A N 3.834 126.769 122.820 0.192 0.000 2.293 181 A HA 0.596 4.916 4.320 0.000 0.000 0.312 181 A C 0.069 177.636 177.584 -0.028 0.000 1.309 181 A CA -0.925 51.171 52.037 0.098 0.000 0.839 181 A CB 0.233 19.247 19.000 0.022 0.000 1.155 181 A HN 0.743 nan 8.150 nan 0.000 0.501 182 N N 1.099 119.800 118.700 0.002 0.000 2.518 182 N HA 0.221 4.961 4.740 0.000 0.000 0.266 182 N C -0.192 175.309 175.510 -0.016 0.000 1.196 182 N CA 0.003 53.047 53.050 -0.011 0.000 0.947 182 N CB 1.511 40.002 38.487 0.007 0.000 1.098 182 N HN 0.319 nan 8.380 nan 0.000 0.450 183 V N 2.807 122.710 119.914 -0.018 0.000 2.498 183 V HA 0.189 4.309 4.120 0.000 0.000 0.279 183 V C 0.513 176.613 176.094 0.011 0.000 1.048 183 V CA -0.244 62.055 62.300 -0.002 0.000 0.967 183 V CB 0.833 32.655 31.823 -0.001 0.000 0.988 183 V HN 0.471 nan 8.190 nan 0.000 0.473 184 K N 2.306 122.717 120.400 0.019 0.000 2.295 184 K HA 0.593 4.913 4.320 0.000 0.000 0.239 184 K C -0.411 176.202 176.600 0.021 0.000 0.991 184 K CA -0.669 55.630 56.287 0.020 0.000 0.845 184 K CB 1.987 34.500 32.500 0.022 0.000 1.197 184 K HN 0.573 nan 8.250 nan 0.000 0.441 185 T N 1.855 116.422 114.554 0.023 0.000 2.801 185 T HA 0.448 4.798 4.350 0.000 0.000 0.306 185 T C 0.602 175.321 174.700 0.031 0.000 1.020 185 T CA -0.516 61.600 62.100 0.026 0.000 0.948 185 T CB -0.010 68.874 68.868 0.027 0.000 0.962 185 T HN 0.282 nan 8.240 nan 0.000 0.465 186 I N 2.911 123.496 120.570 0.026 0.000 2.575 186 I HA 0.589 4.759 4.170 0.000 0.000 0.285 186 I C 0.521 176.672 176.117 0.056 0.000 1.085 186 I CA -0.270 61.045 61.300 0.025 0.000 1.403 186 I CB 0.803 38.798 38.000 -0.008 0.000 1.409 186 I HN 0.644 nan 8.210 nan 0.000 0.557 187 A N 4.915 127.789 122.820 0.089 0.000 2.589 187 A HA 0.728 5.048 4.320 0.000 0.000 0.296 187 A C -1.116 176.623 177.584 0.258 0.000 1.062 187 A CA -0.584 51.556 52.037 0.171 0.000 0.686 187 A CB 1.352 20.438 19.000 0.144 0.000 1.282 187 A HN 0.973 nan 8.150 nan 0.000 0.404 188 H N -0.964 118.157 119.070 0.084 0.000 2.959 188 H HA 0.908 5.464 4.556 0.000 0.000 0.296 188 H C -0.949 174.474 175.328 0.158 0.000 1.421 188 H CA -1.010 55.061 56.048 0.038 0.000 1.206 188 H CB 1.343 31.039 29.762 -0.111 0.000 1.891 188 H HN 1.130 nan 8.280 nan 0.000 0.573 189 W N -0.699 120.461 121.300 -0.234 0.000 3.025 189 W HA 0.669 5.329 4.660 0.000 0.000 0.343 189 W C -2.448 173.949 176.519 -0.203 0.000 1.246 189 W CA -1.174 56.012 57.345 -0.266 0.000 1.178 189 W CB 0.866 30.256 29.460 -0.116 0.000 1.463 189 W HN 0.566 nan 8.180 nan 0.000 0.578 190 V N 1.279 121.275 119.914 0.137 0.000 2.891 190 V HA 0.225 4.345 4.120 0.000 0.000 0.304 190 V C -0.616 175.571 176.094 0.155 0.000 1.171 190 V CA -0.748 61.595 62.300 0.071 0.000 0.943 190 V CB 2.139 33.917 31.823 -0.075 0.000 1.037 190 V HN 0.567 nan 8.190 nan 0.000 0.427 191 Q N 2.343 122.245 119.800 0.170 0.000 2.241 191 Q HA 0.849 5.189 4.340 0.000 0.000 0.254 191 Q C -0.301 175.741 176.000 0.070 0.000 0.917 191 Q CA -0.295 55.586 55.803 0.129 0.000 0.919 191 Q CB 2.188 31.018 28.738 0.155 0.000 1.237 191 Q HN 1.001 nan 8.270 nan 0.000 0.434 192 A N 1.362 124.214 122.820 0.052 0.000 2.608 192 A HA 0.558 4.878 4.320 0.000 0.000 0.292 192 A C -0.907 176.702 177.584 0.040 0.000 1.066 192 A CA -0.688 51.373 52.037 0.041 0.000 0.676 192 A CB 1.672 20.685 19.000 0.021 0.000 1.277 192 A HN 0.536 nan 8.150 nan 0.000 0.413 193 S N -0.525 115.199 115.700 0.041 0.000 2.584 193 S HA 0.212 4.682 4.470 0.000 0.000 0.270 193 S C 1.475 176.098 174.600 0.038 0.000 1.346 193 S CA 0.222 58.445 58.200 0.039 0.000 1.018 193 S CB 0.584 63.805 63.200 0.035 0.000 0.899 193 S HN 0.806 nan 8.310 nan 0.000 0.542 194 R N 1.400 121.925 120.500 0.042 0.000 2.064 194 R HA -0.099 4.241 4.340 0.000 0.000 0.228 194 R C 2.137 178.458 176.300 0.035 0.000 1.144 194 R CA 1.877 58.003 56.100 0.043 0.000 0.932 194 R CB -0.748 29.586 30.300 0.057 0.000 0.833 194 R HN 0.709 nan 8.270 nan 0.000 0.429 195 Q N 0.158 119.977 119.800 0.033 0.000 2.047 195 Q HA -0.184 4.156 4.340 0.000 0.000 0.211 195 Q C 2.069 178.087 176.000 0.030 0.000 1.005 195 Q CA 2.559 58.379 55.803 0.028 0.000 0.866 195 Q CB -0.433 28.319 28.738 0.024 0.000 0.938 195 Q HN 0.304 nan 8.270 nan 0.000 0.414 196 V N -0.414 119.520 119.914 0.034 0.000 2.594 196 V HA -0.226 3.894 4.120 0.000 0.000 0.253 196 V C 2.062 178.181 176.094 0.042 0.000 1.069 196 V CA 1.355 63.680 62.300 0.041 0.000 1.082 196 V CB -0.580 31.273 31.823 0.049 0.000 0.680 196 V HN 0.367 nan 8.190 nan 0.000 0.469 197 M N -0.013 119.607 119.600 0.034 0.000 2.193 197 M HA -0.067 4.413 4.480 0.000 0.000 0.265 197 M C 1.781 178.094 176.300 0.022 0.000 1.071 197 M CA 1.542 56.856 55.300 0.024 0.000 1.140 197 M CB -0.944 31.667 32.600 0.018 0.000 1.369 197 M HN 0.313 nan 8.290 nan 0.000 0.423 198 D N 0.417 120.831 120.400 0.024 0.000 2.317 198 D HA -0.090 4.550 4.640 0.000 0.000 0.211 198 D C 1.503 177.816 176.300 0.022 0.000 0.966 198 D CA 0.483 54.495 54.000 0.022 0.000 0.876 198 D CB -0.021 40.792 40.800 0.023 0.000 0.927 198 D HN 0.199 nan 8.370 nan 0.000 0.519 199 D N 0.050 120.466 120.400 0.026 0.000 2.133 199 D HA -0.280 4.360 4.640 0.000 0.000 0.192 199 D C 1.633 177.947 176.300 0.025 0.000 1.001 199 D CA 2.137 56.152 54.000 0.026 0.000 0.844 199 D CB 0.128 40.946 40.800 0.030 0.000 0.944 199 D HN 0.212 nan 8.370 nan 0.000 0.447 200 A N -0.855 121.982 122.820 0.027 0.000 2.125 200 A HA -0.225 4.095 4.320 0.000 0.000 0.226 200 A C -1.059 176.543 177.584 0.030 0.000 0.600 200 A CA 1.368 53.421 52.037 0.026 0.000 1.189 200 A CB -2.436 16.576 19.000 0.020 0.000 1.399 200 A HN 0.383 nan 8.150 nan 0.000 0.704 201 P HA 0.222 nan 4.420 nan 0.000 0.245 201 P C 1.231 178.555 177.300 0.039 0.000 1.203 201 P CA 1.055 64.172 63.100 0.029 0.000 0.792 201 P CB 0.083 31.796 31.700 0.022 0.000 0.997 202 M N -0.726 118.901 119.600 0.045 0.000 2.272 202 M HA 0.037 4.517 4.480 0.000 0.000 0.205 202 M C 1.110 177.473 176.300 0.104 0.000 1.419 202 M CA 0.849 56.186 55.300 0.062 0.000 1.700 202 M CB -0.541 32.094 32.600 0.058 0.000 1.019 202 M HN -0.300 nan 8.290 nan 0.000 0.821 203 L N 0.840 122.145 121.223 0.137 0.000 2.456 203 L HA -0.094 4.246 4.340 0.000 0.000 0.224 203 L C 2.273 179.211 176.870 0.113 0.000 1.148 203 L CA 1.401 56.377 54.840 0.227 0.000 0.825 203 L CB -1.328 40.863 42.059 0.220 0.000 0.937 203 L HN 0.641 nan 8.230 nan 0.000 0.450 204 Q N -1.175 118.667 119.800 0.070 0.000 2.061 204 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 204 Q C 2.326 178.351 176.000 0.041 0.000 0.984 204 Q CA 2.000 57.823 55.803 0.033 0.000 0.846 204 Q CB -0.052 28.704 28.738 0.030 0.000 0.902 204 Q HN 0.395 nan 8.270 nan 0.000 0.421 205 S N -0.846 114.897 115.700 0.072 0.000 2.481 205 S HA -0.104 4.366 4.470 0.000 0.000 0.231 205 S C 1.347 176.027 174.600 0.134 0.000 0.996 205 S CA 0.528 58.776 58.200 0.079 0.000 0.942 205 S CB -0.261 62.982 63.200 0.071 0.000 0.768 205 S HN 0.547 nan 8.310 nan 0.000 0.520 206 Y N 2.198 122.509 120.300 0.018 0.000 2.138 206 Y HA 0.114 4.664 4.550 0.000 0.000 0.286 206 Y C 1.648 177.565 175.900 0.028 0.000 1.115 206 Y CA 1.058 59.170 58.100 0.019 0.000 1.105 206 Y CB -1.038 37.431 38.460 0.014 0.000 1.004 206 Y HN 0.218 nan 8.280 nan 0.000 0.494 207 I N 1.113 121.436 120.570 -0.411 0.000 2.423 207 I HA -0.319 3.851 4.170 0.000 0.000 0.254 207 I C 1.862 177.880 176.117 -0.164 0.000 1.151 207 I CA 1.300 62.326 61.300 -0.458 0.000 1.421 207 I CB -0.526 37.279 38.000 -0.325 0.000 1.079 207 I HN 0.277 nan 8.210 nan 0.000 0.431 208 N N 0.830 119.495 118.700 -0.058 0.000 2.331 208 N HA -0.097 4.643 4.740 0.000 0.000 0.180 208 N C 1.413 176.944 175.510 0.035 0.000 1.019 208 N CA 0.968 54.018 53.050 -0.001 0.000 0.881 208 N CB -0.218 38.280 38.487 0.018 0.000 0.972 208 N HN 0.429 nan 8.380 nan 0.000 0.435 209 N N 0.111 118.848 118.700 0.061 0.000 2.388 209 N HA -0.001 4.739 4.740 0.000 0.000 0.176 209 N C 1.611 177.205 175.510 0.140 0.000 1.062 209 N CA 0.203 53.316 53.050 0.106 0.000 0.895 209 N CB 0.225 38.788 38.487 0.126 0.000 1.018 209 N HN 0.088 nan 8.380 nan 0.000 0.456 210 R N 0.936 121.498 120.500 0.103 0.000 2.161 210 R HA 0.235 4.575 4.340 0.000 0.000 0.213 210 R C 1.836 178.221 176.300 0.143 0.000 1.055 210 R CA 0.642 56.820 56.100 0.130 0.000 0.996 210 R CB -0.278 30.025 30.300 0.004 0.000 0.901 210 R HN 0.142 nan 8.270 nan 0.000 0.456 211 L N -0.814 120.472 121.223 0.104 0.000 2.127 211 L HA 0.046 4.386 4.340 0.000 0.000 0.203 211 L C 2.215 179.212 176.870 0.212 0.000 1.080 211 L CA 0.885 55.868 54.840 0.237 0.000 0.768 211 L CB -0.291 41.835 42.059 0.112 0.000 0.924 211 L HN 0.187 nan 8.230 nan 0.000 0.444 212 M N -1.414 118.256 119.600 0.117 0.000 2.267 212 M HA -0.251 4.229 4.480 0.000 0.000 0.263 212 M C 2.196 178.475 176.300 -0.035 0.000 1.063 212 M CA 1.894 57.218 55.300 0.041 0.000 1.090 212 M CB -0.305 32.324 32.600 0.048 0.000 1.392 212 M HN 0.239 nan 8.290 nan 0.000 0.422 213 Y N 0.120 120.417 120.300 -0.006 0.000 2.301 213 Y HA 0.103 4.653 4.550 0.000 0.000 0.295 213 Y C 2.294 178.149 175.900 -0.075 0.000 1.119 213 Y CA 1.417 59.500 58.100 -0.029 0.000 1.162 213 Y CB -0.491 37.969 38.460 0.002 0.000 1.046 213 Y HN 0.114 nan 8.280 nan 0.000 0.538 214 G N 0.648 109.459 108.800 0.018 0.000 2.432 214 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 214 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 214 G C 1.642 176.236 174.900 -0.511 0.000 1.135 214 G CA 1.076 46.132 45.100 -0.072 0.000 0.767 214 G HN 0.494 nan 8.290 nan 0.000 0.550 215 L N 0.420 121.153 121.223 -0.816 0.000 2.156 215 L HA 0.227 4.567 4.340 0.000 0.000 0.208 215 L C 3.017 179.613 176.870 -0.457 0.000 1.095 215 L CA 1.298 55.620 54.840 -0.863 0.000 0.770 215 L CB -0.156 41.530 42.059 -0.622 0.000 0.914 215 L HN 0.231 nan 8.230 nan 0.000 0.439 216 A N -0.263 122.287 122.820 -0.450 0.000 2.121 216 A HA -0.111 4.209 4.320 0.000 0.000 0.218 216 A C 2.113 179.462 177.584 -0.391 0.000 1.154 216 A CA 1.257 53.043 52.037 -0.418 0.000 0.679 216 A CB -0.573 18.105 19.000 -0.537 0.000 0.795 216 A HN 0.526 nan 8.150 nan 0.000 0.458 217 L N -1.271 119.714 121.223 -0.397 0.000 2.131 217 L HA -0.052 4.288 4.340 0.000 0.000 0.206 217 L C 2.308 179.075 176.870 -0.171 0.000 1.087 217 L CA 0.856 55.550 54.840 -0.242 0.000 0.767 217 L CB -0.288 41.679 42.059 -0.154 0.000 0.917 217 L HN 0.151 nan 8.230 nan 0.000 0.441 218 K N 0.070 120.355 120.400 -0.191 0.000 2.243 218 K HA -0.112 4.208 4.320 0.000 0.000 0.201 218 K C 1.824 178.355 176.600 -0.116 0.000 1.051 218 K CA 0.729 56.936 56.287 -0.133 0.000 0.970 218 K CB 0.013 32.435 32.500 -0.129 0.000 0.755 218 K HN 0.319 nan 8.250 nan 0.000 0.465 219 E N 1.339 121.449 120.200 -0.150 0.000 2.152 219 E HA -0.178 4.172 4.350 0.000 0.000 0.192 219 E C 1.626 178.162 176.600 -0.106 0.000 0.983 219 E CA 0.829 57.157 56.400 -0.119 0.000 0.818 219 E CB 0.186 29.801 29.700 -0.141 0.000 0.758 219 E HN 0.292 nan 8.360 nan 0.000 0.467 220 E N -0.773 119.351 120.200 -0.127 0.000 2.204 220 E HA -0.104 4.246 4.350 0.000 0.000 0.194 220 E C 1.741 178.292 176.600 -0.082 0.000 0.989 220 E CA 0.936 57.269 56.400 -0.112 0.000 0.824 220 E CB -0.065 29.561 29.700 -0.124 0.000 0.756 220 E HN 0.354 nan 8.360 nan 0.000 0.477 221 G N -0.386 108.372 108.800 -0.071 0.000 2.683 221 G HA2 -0.140 3.820 3.960 0.000 0.000 0.213 221 G HA3 -0.140 3.820 3.960 0.000 0.000 0.213 221 G C 1.403 176.284 174.900 -0.032 0.000 1.142 221 G CA -0.067 45.006 45.100 -0.046 0.000 0.793 221 G HN 0.093 nan 8.290 nan 0.000 0.534 222 Q N -0.078 119.702 119.800 -0.035 0.000 2.302 222 Q HA 0.239 4.579 4.340 0.000 0.000 0.202 222 Q C 2.473 178.471 176.000 -0.004 0.000 0.936 222 Q CA 0.255 56.049 55.803 -0.015 0.000 0.886 222 Q CB 0.086 28.815 28.738 -0.015 0.000 0.986 222 Q HN 0.465 nan 8.270 nan 0.000 0.487 223 L N -0.146 121.064 121.223 -0.022 0.000 2.395 223 L HA -0.063 4.277 4.340 0.000 0.000 0.218 223 L C 1.757 178.629 176.870 0.002 0.000 1.130 223 L CA 0.348 55.181 54.840 -0.011 0.000 0.826 223 L CB -0.019 42.007 42.059 -0.055 0.000 0.941 223 L HN 0.142 nan 8.230 nan 0.000 0.451 224 L N -0.880 120.333 121.223 -0.016 0.000 2.924 224 L HA 0.201 4.541 4.340 0.000 0.000 0.172 224 L C 1.405 178.274 176.870 -0.002 0.000 1.292 224 L CA 0.999 55.831 54.840 -0.013 0.000 0.870 224 L CB -0.272 41.764 42.059 -0.038 0.000 1.305 224 L HN 0.036 nan 8.230 nan 0.000 0.535 225 N N 1.223 119.919 118.700 -0.007 0.000 2.466 225 N HA 0.064 4.804 4.740 0.000 0.000 0.211 225 N C 0.185 175.695 175.510 0.001 0.000 1.256 225 N CA 0.581 53.630 53.050 -0.003 0.000 0.840 225 N CB -0.399 38.087 38.487 -0.002 0.000 1.079 225 N HN 0.417 nan 8.380 nan 0.000 0.466 226 G N 0.809 109.613 108.800 0.006 0.000 2.255 226 G HA2 -0.128 3.832 3.960 0.000 0.000 0.267 226 G HA3 -0.128 3.832 3.960 0.000 0.000 0.267 226 G C 0.968 175.875 174.900 0.011 0.000 1.177 226 G CA -0.270 44.839 45.100 0.014 0.000 1.027 226 G HN 0.153 nan 8.290 nan 0.000 0.437 227 D N 2.864 123.271 120.400 0.011 0.000 2.190 227 D HA -0.152 4.488 4.640 0.000 0.000 0.200 227 D C 2.296 178.602 176.300 0.009 0.000 0.992 227 D CA 1.907 55.913 54.000 0.009 0.000 0.854 227 D CB -0.169 40.638 40.800 0.012 0.000 0.936 227 D HN 0.817 nan 8.370 nan 0.000 0.462 228 G N -0.242 108.568 108.800 0.017 0.000 2.184 228 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 228 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 228 G C 0.846 175.757 174.900 0.018 0.000 0.975 228 G CA 1.495 46.607 45.100 0.020 0.000 0.642 228 G HN 0.567 nan 8.290 nan 0.000 0.536 229 T N -0.591 113.972 114.554 0.015 0.000 5.766 229 T HA 0.440 4.790 4.350 0.000 0.000 0.333 229 T C 2.328 177.038 174.700 0.016 0.000 0.879 229 T CA 1.733 63.841 62.100 0.014 0.000 1.262 229 T CB -0.669 68.206 68.868 0.013 0.000 1.367 229 T HN 0.989 nan 8.240 nan 0.000 0.321 230 G N 0.469 109.278 108.800 0.015 0.000 2.813 230 G HA2 -0.125 3.835 3.960 0.000 0.000 0.208 230 G HA3 -0.125 3.835 3.960 0.000 0.000 0.208 230 G C 1.105 176.015 174.900 0.017 0.000 1.395 230 G CA 1.121 46.230 45.100 0.015 0.000 0.849 230 G HN 0.728 nan 8.290 nan 0.000 0.617 231 D N 0.679 121.091 120.400 0.019 0.000 2.333 231 D HA 0.031 4.671 4.640 0.000 0.000 0.208 231 D C 0.689 177.002 176.300 0.022 0.000 0.984 231 D CA -0.115 53.898 54.000 0.021 0.000 0.873 231 D CB -0.047 40.766 40.800 0.022 0.000 0.935 231 D HN 0.141 nan 8.370 nan 0.000 0.521 232 N N 1.249 119.962 118.700 0.022 0.000 2.381 232 N HA 0.034 4.774 4.740 0.000 0.000 0.241 232 N C 0.486 176.013 175.510 0.028 0.000 1.279 232 N CA 0.108 53.171 53.050 0.023 0.000 0.896 232 N CB 1.335 39.834 38.487 0.020 0.000 1.118 232 N HN 0.099 nan 8.380 nan 0.000 0.438 233 L N 0.487 121.728 121.223 0.030 0.000 2.456 233 L HA 0.121 4.461 4.340 0.000 0.000 0.257 233 L C 1.058 177.964 176.870 0.060 0.000 1.162 233 L CA -0.303 54.564 54.840 0.045 0.000 0.808 233 L CB 0.538 42.623 42.059 0.043 0.000 1.136 233 L HN 0.538 nan 8.230 nan 0.000 0.466 234 E N 0.843 121.101 120.200 0.096 0.000 1.936 234 E HA 0.239 4.589 4.350 0.000 0.000 0.267 234 E C -0.109 176.598 176.600 0.179 0.000 1.076 234 E CA -0.485 55.978 56.400 0.107 0.000 0.870 234 E CB 0.671 30.452 29.700 0.136 0.000 1.093 234 E HN 0.673 nan 8.360 nan 0.000 0.411 235 G N 3.025 111.878 108.800 0.089 0.000 2.599 235 G HA2 0.072 4.032 3.960 0.000 0.000 0.264 235 G HA3 0.072 4.032 3.960 0.000 0.000 0.264 235 G C 0.966 175.888 174.900 0.037 0.000 1.200 235 G CA -0.542 44.617 45.100 0.100 0.000 0.896 235 G HN 0.640 nan 8.290 nan 0.000 0.536 236 L N 0.379 121.679 121.223 0.129 0.000 2.021 236 L HA -0.207 4.133 4.340 0.000 0.000 0.215 236 L C 2.696 179.565 176.870 -0.002 0.000 1.074 236 L CA 1.292 56.207 54.840 0.124 0.000 0.760 236 L CB -0.287 41.882 42.059 0.183 0.000 0.889 236 L HN 0.478 nan 8.230 nan 0.000 0.433 237 N N 0.171 118.870 118.700 -0.001 0.000 2.223 237 N HA -0.198 4.542 4.740 0.000 0.000 0.185 237 N C 1.818 177.298 175.510 -0.050 0.000 1.016 237 N CA 1.150 54.187 53.050 -0.021 0.000 0.863 237 N CB -0.144 38.337 38.487 -0.011 0.000 0.983 237 N HN 0.279 nan 8.380 nan 0.000 0.429 238 K N 0.920 121.280 120.400 -0.066 0.000 2.211 238 K HA 0.025 4.345 4.320 0.000 0.000 0.203 238 K C 1.530 178.064 176.600 -0.109 0.000 1.050 238 K CA 0.703 56.947 56.287 -0.072 0.000 0.945 238 K CB 0.130 32.595 32.500 -0.059 0.000 0.732 238 K HN -0.090 nan 8.250 nan 0.000 0.451 239 V N 0.873 120.674 119.914 -0.188 0.000 2.685 239 V HA 0.218 4.338 4.120 0.000 0.000 0.244 239 V C 1.046 177.065 176.094 -0.126 0.000 1.054 239 V CA 0.448 62.621 62.300 -0.210 0.000 1.076 239 V CB -0.611 30.946 31.823 -0.442 0.000 0.725 239 V HN 0.430 nan 8.190 nan 0.000 0.467 240 A N 0.993 123.751 122.820 -0.103 0.000 2.632 240 A HA 0.100 4.420 4.320 0.000 0.000 0.229 240 A C 0.653 178.208 177.584 -0.048 0.000 1.047 240 A CA 0.891 52.890 52.037 -0.063 0.000 0.754 240 A CB -0.358 18.614 19.000 -0.048 0.000 0.969 240 A HN 0.442 nan 8.150 nan 0.000 0.509 241 T N 1.814 116.347 114.554 -0.035 0.000 2.882 241 T HA 0.542 4.892 4.350 0.000 0.000 0.287 241 T C 0.640 175.334 174.700 -0.010 0.000 0.992 241 T CA 0.315 62.403 62.100 -0.021 0.000 1.076 241 T CB 1.293 70.152 68.868 -0.015 0.000 0.961 241 T HN 1.204 nan 8.240 nan 0.000 0.490 242 A N 2.618 125.437 122.820 -0.002 0.000 2.445 242 A HA 0.340 4.660 4.320 0.000 0.000 0.242 242 A C -0.084 177.538 177.584 0.064 0.000 1.075 242 A CA -0.391 51.660 52.037 0.023 0.000 0.777 242 A CB -0.252 18.761 19.000 0.021 0.000 1.013 242 A HN 0.806 nan 8.150 nan 0.000 0.493 243 Y N 1.089 121.367 120.300 -0.037 0.000 2.683 243 Y HA 0.127 4.677 4.550 0.000 0.000 0.340 243 Y C 0.394 176.314 175.900 0.034 0.000 1.245 243 Y CA 0.328 58.438 58.100 0.017 0.000 1.485 243 Y CB 0.497 38.999 38.460 0.070 0.000 1.328 243 Y HN 0.670 nan 8.280 nan 0.000 0.603 244 D N 3.793 123.740 120.400 -0.754 0.000 2.468 244 D HA 0.108 4.748 4.640 0.000 0.000 0.218 244 D C 0.727 176.558 176.300 -0.782 0.000 1.155 244 D CA 0.103 53.752 54.000 -0.586 0.000 0.924 244 D CB 0.614 41.203 40.800 -0.351 0.000 1.029 244 D HN 0.774 nan 8.370 nan 0.000 0.515 245 T N 0.512 114.813 114.554 -0.422 0.000 2.778 245 T HA -0.236 4.114 4.350 0.000 0.000 0.269 245 T C 1.856 176.439 174.700 -0.195 0.000 1.050 245 T CA 1.542 63.515 62.100 -0.211 0.000 1.137 245 T CB -0.232 68.607 68.868 -0.048 0.000 0.860 245 T HN 0.465 nan 8.240 nan 0.000 0.468 246 S N 1.115 116.697 115.700 -0.197 0.000 2.584 246 S HA 0.072 4.542 4.470 0.000 0.000 0.240 246 S C 1.659 176.149 174.600 -0.182 0.000 0.975 246 S CA 0.408 58.519 58.200 -0.148 0.000 0.949 246 S CB -0.788 62.344 63.200 -0.114 0.000 0.761 246 S HN 0.550 nan 8.310 nan 0.000 0.536 247 L N 0.174 121.229 121.223 -0.280 0.000 2.556 247 L HA 0.229 4.569 4.340 0.000 0.000 0.226 247 L C 0.419 176.962 176.870 -0.544 0.000 1.089 247 L CA -0.301 54.313 54.840 -0.378 0.000 0.864 247 L CB -0.471 41.348 42.059 -0.401 0.000 1.067 247 L HN 0.212 nan 8.230 nan 0.000 0.477 248 N N 1.733 120.238 118.700 -0.325 0.000 2.407 248 N HA 0.171 4.911 4.740 0.000 0.000 0.250 248 N C -0.021 175.436 175.510 -0.089 0.000 1.236 248 N CA 0.353 53.305 53.050 -0.163 0.000 0.879 248 N CB 1.042 39.530 38.487 0.002 0.000 1.088 248 N HN 0.092 nan 8.380 nan 0.000 0.450 249 A N 1.046 123.883 122.820 0.027 0.000 2.311 249 A HA 0.467 4.787 4.320 0.000 0.000 0.334 249 A C 0.012 177.621 177.584 0.042 0.000 1.139 249 A CA -0.682 51.379 52.037 0.040 0.000 0.830 249 A CB 0.473 19.528 19.000 0.092 0.000 1.234 249 A HN 0.524 nan 8.150 nan 0.000 0.483 250 T N 1.613 116.184 114.554 0.027 0.000 2.758 250 T HA 0.391 4.741 4.350 0.000 0.000 0.281 250 T C 1.045 175.766 174.700 0.036 0.000 0.963 250 T CA 1.547 63.662 62.100 0.026 0.000 1.201 250 T CB -0.585 68.294 68.868 0.017 0.000 0.906 250 T HN 2.034 nan 8.240 nan 0.000 0.528 251 G N 4.249 113.073 108.800 0.039 0.000 2.354 251 G HA2 -0.133 3.827 3.960 0.000 0.000 0.278 251 G HA3 -0.133 3.827 3.960 0.000 0.000 0.278 251 G C -0.427 174.506 174.900 0.054 0.000 0.953 251 G CA -0.201 44.925 45.100 0.043 0.000 1.346 251 G HN 0.958 nan 8.290 nan 0.000 0.467 252 D N 0.179 120.621 120.400 0.070 0.000 2.619 252 D HA 0.635 5.275 4.640 0.000 0.000 0.241 252 D C 0.774 177.118 176.300 0.074 0.000 1.087 252 D CA -0.134 53.915 54.000 0.081 0.000 0.851 252 D CB 0.660 41.530 40.800 0.115 0.000 1.474 252 D HN 0.553 nan 8.370 nan 0.000 0.478 253 T N -1.186 113.412 114.554 0.073 0.000 2.791 253 T HA 0.064 4.414 4.350 0.000 0.000 0.323 253 T C 1.285 176.019 174.700 0.058 0.000 1.082 253 T CA -0.330 61.815 62.100 0.074 0.000 1.084 253 T CB 0.657 69.580 68.868 0.090 0.000 0.992 253 T HN 0.450 nan 8.240 nan 0.000 0.547 254 R N 1.248 121.799 120.500 0.085 0.000 2.139 254 R HA -0.105 4.235 4.340 0.000 0.000 0.243 254 R C 2.808 179.118 176.300 0.016 0.000 1.145 254 R CA 1.297 57.447 56.100 0.084 0.000 0.976 254 R CB -1.040 29.506 30.300 0.411 0.000 0.866 254 R HN 0.817 nan 8.270 nan 0.000 0.449 255 A N 1.816 124.684 122.820 0.079 0.000 1.865 255 A HA -0.243 4.077 4.320 0.000 0.000 0.217 255 A C 1.581 179.252 177.584 0.145 0.000 1.191 255 A CA 2.035 54.121 52.037 0.082 0.000 0.623 255 A CB -0.658 18.381 19.000 0.064 0.000 0.826 255 A HN 0.202 nan 8.150 nan 0.000 0.444 256 D N -0.058 120.404 120.400 0.103 0.000 2.149 256 D HA -0.192 4.448 4.640 0.000 0.000 0.194 256 D C 1.736 177.961 176.300 -0.126 0.000 1.001 256 D CA 1.710 55.695 54.000 -0.026 0.000 0.849 256 D CB -0.315 40.480 40.800 -0.008 0.000 0.939 256 D HN 0.571 nan 8.370 nan 0.000 0.449 257 I N 0.327 120.871 120.570 -0.043 0.000 2.099 257 I HA -0.263 3.907 4.170 0.000 0.000 0.239 257 I C 2.308 178.328 176.117 -0.162 0.000 1.066 257 I CA 0.957 62.205 61.300 -0.088 0.000 1.324 257 I CB -0.402 37.266 38.000 -0.553 0.000 1.037 257 I HN 0.045 nan 8.210 nan 0.000 0.401 258 I N 1.063 121.478 120.570 -0.259 0.000 2.248 258 I HA -0.333 3.837 4.170 0.000 0.000 0.248 258 I C 2.821 179.066 176.117 0.213 0.000 1.107 258 I CA 1.426 62.706 61.300 -0.034 0.000 1.373 258 I CB -0.549 37.486 38.000 0.059 0.000 1.055 258 I HN 0.251 nan 8.210 nan 0.000 0.418 259 A N 0.151 123.111 122.820 0.234 0.000 1.902 259 A HA -0.229 4.091 4.320 0.000 0.000 0.217 259 A C 2.195 179.803 177.584 0.040 0.000 1.181 259 A CA 1.497 53.560 52.037 0.043 0.000 0.623 259 A CB -0.826 18.037 19.000 -0.229 0.000 0.818 259 A HN 0.400 nan 8.150 nan 0.000 0.443 260 H N -0.188 118.978 119.070 0.159 0.000 2.321 260 H HA -0.073 4.483 4.556 0.000 0.000 0.300 260 H C 2.608 178.170 175.328 0.390 0.000 1.087 260 H CA 1.487 57.690 56.048 0.258 0.000 1.319 260 H CB -0.737 29.229 29.762 0.340 0.000 1.379 260 H HN 0.511 nan 8.280 nan 0.000 0.501 261 A N 1.282 124.426 122.820 0.540 0.000 1.883 261 A HA -0.157 4.163 4.320 0.000 0.000 0.217 261 A C 2.716 180.488 177.584 0.314 0.000 1.186 261 A CA 1.544 53.875 52.037 0.490 0.000 0.624 261 A CB -0.956 18.333 19.000 0.481 0.000 0.822 261 A HN 0.331 nan 8.150 nan 0.000 0.444 262 I N -1.924 118.804 120.570 0.263 0.000 2.248 262 I HA -0.316 3.854 4.170 0.000 0.000 0.248 262 I C 2.485 178.702 176.117 0.166 0.000 1.107 262 I CA 2.070 63.479 61.300 0.182 0.000 1.373 262 I CB -0.415 37.675 38.000 0.151 0.000 1.055 262 I HN 0.603 nan 8.210 nan 0.000 0.418 263 Y N 1.421 121.779 120.300 0.096 0.000 2.133 263 Y HA -0.280 4.270 4.550 0.000 0.000 0.287 263 Y C 2.708 178.664 175.900 0.093 0.000 1.134 263 Y CA 1.691 59.838 58.100 0.077 0.000 1.133 263 Y CB -0.582 37.927 38.460 0.082 0.000 0.987 263 Y HN 0.090 nan 8.280 nan 0.000 0.502 264 Q N -0.169 119.686 119.800 0.092 0.000 2.290 264 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 264 Q C 2.128 178.071 176.000 -0.095 0.000 0.991 264 Q CA 2.183 57.969 55.803 -0.029 0.000 0.893 264 Q CB -0.256 28.564 28.738 0.138 0.000 0.913 264 Q HN 0.506 nan 8.270 nan 0.000 0.428 265 V N 0.087 119.977 119.914 -0.041 0.000 2.287 265 V HA -0.311 3.809 4.120 0.000 0.000 0.248 265 V C 2.234 178.296 176.094 -0.054 0.000 1.053 265 V CA 2.236 64.518 62.300 -0.031 0.000 1.027 265 V CB -1.140 30.676 31.823 -0.012 0.000 0.646 265 V HN 0.458 nan 8.190 nan 0.000 0.447 266 T N -0.319 114.155 114.554 -0.133 0.000 2.701 266 T HA -0.335 4.015 4.350 0.000 0.000 0.265 266 T C 1.493 176.143 174.700 -0.084 0.000 1.032 266 T CA 2.072 64.087 62.100 -0.142 0.000 1.158 266 T CB -0.452 68.236 68.868 -0.301 0.000 0.854 266 T HN 0.582 nan 8.240 nan 0.000 0.463 267 E N 0.690 120.819 120.200 -0.119 0.000 2.482 267 E HA -0.016 4.334 4.350 0.000 0.000 0.200 267 E C 1.818 178.513 176.600 0.158 0.000 1.147 267 E CA 0.456 56.861 56.400 0.009 0.000 0.912 267 E CB -0.020 29.648 29.700 -0.053 0.000 0.938 267 E HN 0.644 nan 8.360 nan 0.000 0.519 268 S N -1.141 114.642 115.700 0.138 0.000 2.524 268 S HA 0.092 4.562 4.470 0.000 0.000 0.222 268 S C 0.614 175.285 174.600 0.118 0.000 1.040 268 S CA -0.250 58.072 58.200 0.203 0.000 0.915 268 S CB 0.394 63.722 63.200 0.213 0.000 0.831 268 S HN 0.272 nan 8.310 nan 0.000 0.492 269 E N -0.362 119.843 120.200 0.009 0.000 3.964 269 E HA -0.113 4.237 4.350 0.000 0.000 0.338 269 E C -1.301 175.055 176.600 -0.407 0.000 0.756 269 E CA 0.317 56.575 56.400 -0.236 0.000 1.332 269 E CB -1.843 27.566 29.700 -0.484 0.000 1.681 269 E HN 0.572 nan 8.360 nan 0.000 0.397 270 F N 0.350 120.258 119.950 -0.070 0.000 2.561 270 F HA 0.436 4.963 4.527 0.000 0.000 0.321 270 F C 0.796 176.564 175.800 -0.054 0.000 1.065 270 F CA -0.700 57.266 58.000 -0.056 0.000 0.934 270 F CB 1.807 40.774 39.000 -0.055 0.000 1.215 270 F HN -0.289 nan 8.300 nan 0.000 0.471 271 S N 1.138 116.928 115.700 0.150 0.000 2.562 271 S HA 0.642 5.112 4.470 0.000 0.000 0.275 271 S C -0.101 174.540 174.600 0.068 0.000 1.281 271 S CA -0.826 57.420 58.200 0.078 0.000 1.045 271 S CB 1.310 64.544 63.200 0.057 0.000 0.962 271 S HN 0.756 nan 8.310 nan 0.000 0.503 272 A N 1.810 124.653 122.820 0.039 0.000 2.477 272 A HA 0.366 4.686 4.320 0.000 0.000 0.246 272 A C 1.291 178.894 177.584 0.032 0.000 1.078 272 A CA -0.194 51.846 52.037 0.006 0.000 0.770 272 A CB 0.245 19.267 19.000 0.038 0.000 1.011 272 A HN 0.800 nan 8.150 nan 0.000 0.494 273 S N 1.617 117.323 115.700 0.011 0.000 2.452 273 S HA 0.446 4.916 4.470 0.000 0.000 0.225 273 S C 0.859 175.565 174.600 0.178 0.000 1.057 273 S CA 1.083 59.344 58.200 0.102 0.000 0.949 273 S CB -0.123 63.158 63.200 0.136 0.000 0.836 273 S HN 1.654 nan 8.310 nan 0.000 0.518 274 G N 0.017 108.998 108.800 0.301 0.000 2.645 274 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 274 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 274 G C -1.822 173.281 174.900 0.338 0.000 1.415 274 G CA -0.802 44.465 45.100 0.277 0.000 0.785 274 G HN 0.316 nan 8.290 nan 0.000 0.483 275 I N 0.080 120.746 120.570 0.160 0.000 2.474 275 I HA 0.480 4.650 4.170 0.000 0.000 0.294 275 I C -0.654 175.480 176.117 0.029 0.000 1.005 275 I CA -1.139 60.247 61.300 0.143 0.000 1.113 275 I CB 2.407 40.444 38.000 0.062 0.000 1.289 275 I HN 0.115 nan 8.210 nan 0.000 0.436 276 V N 7.024 126.984 119.914 0.076 0.000 2.305 276 V HA 0.427 4.547 4.120 0.000 0.000 0.275 276 V C 0.007 176.140 176.094 0.064 0.000 1.020 276 V CA -0.354 61.940 62.300 -0.009 0.000 0.811 276 V CB 0.886 32.665 31.823 -0.073 0.000 1.031 276 V HN 0.502 nan 8.190 nan 0.000 0.439 277 L N 2.449 123.692 121.223 0.034 0.000 2.335 277 L HA 0.656 4.996 4.340 0.000 0.000 0.268 277 L C 0.408 177.313 176.870 0.058 0.000 1.016 277 L CA -0.774 54.120 54.840 0.089 0.000 0.805 277 L CB 1.166 43.298 42.059 0.123 0.000 1.311 277 L HN 0.503 nan 8.230 nan 0.000 0.456 278 N N 0.343 119.078 118.700 0.059 0.000 2.518 278 N HA 0.186 4.926 4.740 0.000 0.000 0.283 278 N C -2.182 173.388 175.510 0.100 0.000 1.119 278 N CA -1.584 51.496 53.050 0.049 0.000 0.983 278 N CB 2.088 40.587 38.487 0.019 0.000 1.139 278 N HN 0.197 nan 8.380 nan 0.000 0.465 279 P HA -0.171 nan 4.420 nan 0.000 0.214 279 P C 1.217 178.607 177.300 0.151 0.000 1.169 279 P CA 1.773 64.959 63.100 0.144 0.000 0.908 279 P CB 0.165 31.910 31.700 0.075 0.000 0.791 280 R N -0.019 120.527 120.500 0.077 0.000 2.094 280 R HA -0.164 4.176 4.340 0.000 0.000 0.239 280 R C 1.993 178.340 176.300 0.079 0.000 1.137 280 R CA 2.125 58.263 56.100 0.064 0.000 0.943 280 R CB -1.424 28.888 30.300 0.021 0.000 0.850 280 R HN 0.127 nan 8.270 nan 0.000 0.433 281 D N -0.553 119.864 120.400 0.030 0.000 2.106 281 D HA -0.271 4.369 4.640 0.000 0.000 0.191 281 D C 1.668 178.004 176.300 0.061 0.000 0.997 281 D CA 1.484 55.458 54.000 -0.043 0.000 0.834 281 D CB -0.713 39.981 40.800 -0.177 0.000 0.956 281 D HN 0.464 nan 8.370 nan 0.000 0.448 282 W N 1.378 122.660 121.300 -0.030 0.000 2.321 282 W HA -0.303 4.357 4.660 0.000 0.000 0.306 282 W C 2.308 178.866 176.519 0.065 0.000 1.217 282 W CA 1.624 58.979 57.345 0.017 0.000 1.257 282 W CB -0.352 29.130 29.460 0.037 0.000 1.145 282 W HN 0.159 nan 8.180 nan 0.000 0.509 283 H N 0.979 119.923 119.070 -0.211 0.000 2.319 283 H HA -0.175 4.381 4.556 0.000 0.000 0.299 283 H C 1.991 177.163 175.328 -0.261 0.000 1.092 283 H CA 2.632 58.484 56.048 -0.327 0.000 1.302 283 H CB -0.665 29.003 29.762 -0.156 0.000 1.373 283 H HN -0.002 nan 8.280 nan 0.000 0.497 284 N N 0.148 118.708 118.700 -0.235 0.000 2.188 284 N HA -0.082 4.658 4.740 0.000 0.000 0.184 284 N C 2.041 177.449 175.510 -0.170 0.000 1.018 284 N CA 1.327 54.245 53.050 -0.220 0.000 0.858 284 N CB -0.128 38.306 38.487 -0.087 0.000 0.989 284 N HN 0.460 nan 8.380 nan 0.000 0.426 285 I N 0.687 121.179 120.570 -0.129 0.000 2.614 285 I HA -0.142 4.029 4.170 0.000 0.000 0.258 285 I C 1.934 178.037 176.117 -0.024 0.000 1.189 285 I CA 0.548 61.828 61.300 -0.033 0.000 1.462 285 I CB -0.159 37.883 38.000 0.070 0.000 1.092 285 I HN 0.036 nan 8.210 nan 0.000 0.442 286 A N 0.419 123.063 122.820 -0.293 0.000 2.123 286 A HA 0.125 4.445 4.320 0.000 0.000 0.214 286 A C 1.853 179.415 177.584 -0.037 0.000 1.152 286 A CA 0.673 52.654 52.037 -0.092 0.000 0.728 286 A CB -0.217 18.352 19.000 -0.719 0.000 0.814 286 A HN 0.436 nan 8.150 nan 0.000 0.464 287 L N -0.350 120.780 121.223 -0.154 0.000 2.910 287 L HA 0.331 4.671 4.340 0.000 0.000 0.252 287 L C -0.012 176.780 176.870 -0.130 0.000 1.195 287 L CA -0.299 54.481 54.840 -0.100 0.000 1.003 287 L CB -0.067 41.868 42.059 -0.207 0.000 1.328 287 L HN 0.210 nan 8.230 nan 0.000 0.540 288 L N 1.728 122.928 121.223 -0.039 0.000 2.490 288 L HA 0.062 4.402 4.340 0.000 0.000 0.274 288 L C 0.144 176.923 176.870 -0.151 0.000 1.201 288 L CA 0.868 55.689 54.840 -0.032 0.000 0.869 288 L CB 0.502 42.638 42.059 0.129 0.000 1.123 288 L HN 0.237 nan 8.230 nan 0.000 0.484 289 K N 1.674 121.960 120.400 -0.190 0.000 2.395 289 K HA 0.338 4.658 4.320 0.000 0.000 0.247 289 K C -0.865 175.668 176.600 -0.111 0.000 0.973 289 K CA -0.952 55.188 56.287 -0.246 0.000 0.828 289 K CB 1.714 33.991 32.500 -0.372 0.000 1.272 289 K HN 0.547 nan 8.250 nan 0.000 0.439 290 D N -0.300 120.049 120.400 -0.085 0.000 2.399 290 D HA 0.031 4.671 4.640 0.000 0.000 0.288 290 D C 0.524 176.798 176.300 -0.045 0.000 1.197 290 D CA -0.060 53.918 54.000 -0.036 0.000 1.081 290 D CB 0.081 40.875 40.800 -0.009 0.000 1.139 290 D HN 0.268 nan 8.370 nan 0.000 0.554 291 N N -0.696 117.989 118.700 -0.025 0.000 2.376 291 N HA -0.052 4.688 4.740 0.000 0.000 0.177 291 N C 1.206 176.697 175.510 -0.032 0.000 1.024 291 N CA 0.569 53.604 53.050 -0.025 0.000 0.893 291 N CB 0.117 38.598 38.487 -0.011 0.000 0.980 291 N HN 0.393 nan 8.380 nan 0.000 0.439 292 E N -0.829 119.352 120.200 -0.033 0.000 2.127 292 E HA 0.157 4.507 4.350 0.000 0.000 0.191 292 E C 1.281 177.851 176.600 -0.050 0.000 0.964 292 E CA 0.875 57.256 56.400 -0.032 0.000 0.832 292 E CB 0.404 30.093 29.700 -0.019 0.000 0.790 292 E HN 0.396 nan 8.360 nan 0.000 0.465 293 G N 0.296 109.052 108.800 -0.072 0.000 3.511 293 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 293 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 293 G C 0.168 174.985 174.900 -0.137 0.000 1.001 293 G CA -0.665 44.368 45.100 -0.112 0.000 0.877 293 G HN -0.080 nan 8.290 nan 0.000 0.450 294 R N 0.919 121.384 120.500 -0.059 0.000 2.502 294 R HA 0.147 4.487 4.340 0.000 0.000 0.292 294 R C -0.399 175.878 176.300 -0.040 0.000 0.998 294 R CA -0.137 55.961 56.100 -0.003 0.000 1.056 294 R CB -0.318 29.994 30.300 0.020 0.000 0.939 294 R HN 0.371 nan 8.270 nan 0.000 0.411 295 Y N 2.837 123.062 120.300 -0.125 0.000 2.717 295 Y HA -0.123 4.427 4.550 0.000 0.000 0.330 295 Y C 2.048 177.841 175.900 -0.178 0.000 1.217 295 Y CA 0.114 58.081 58.100 -0.221 0.000 1.506 295 Y CB 0.253 38.499 38.460 -0.355 0.000 1.268 295 Y HN 0.426 nan 8.280 nan 0.000 0.561 296 I N 3.445 124.009 120.570 -0.009 0.000 2.462 296 I HA -0.323 3.847 4.170 0.000 0.000 0.259 296 I C 0.982 177.291 176.117 0.319 0.000 1.156 296 I CA 1.927 63.331 61.300 0.174 0.000 1.417 296 I CB -1.111 37.072 38.000 0.305 0.000 1.088 296 I HN 0.744 nan 8.210 nan 0.000 0.442 297 F N -1.887 118.103 119.950 0.066 0.000 3.033 297 F HA 0.573 5.100 4.527 0.000 0.000 0.332 297 F C 0.901 176.708 175.800 0.011 0.000 1.266 297 F CA -0.350 57.661 58.000 0.018 0.000 0.998 297 F CB -0.807 38.155 39.000 -0.063 0.000 1.438 297 F HN 0.037 nan 8.300 nan 0.000 0.501 298 G N 1.705 110.372 108.800 -0.221 0.000 2.591 298 G HA2 0.138 4.098 3.960 0.000 0.000 0.298 298 G HA3 0.138 4.098 3.960 0.000 0.000 0.298 298 G C 1.299 175.958 174.900 -0.403 0.000 1.195 298 G CA 1.957 46.911 45.100 -0.244 0.000 0.989 298 G HN 1.873 nan 8.290 nan 0.000 0.551 299 G N -1.665 107.038 108.800 -0.162 0.000 2.397 299 G HA2 -0.077 3.883 3.960 0.000 0.000 0.211 299 G HA3 -0.077 3.883 3.960 0.000 0.000 0.211 299 G C -1.587 173.402 174.900 0.149 0.000 1.077 299 G CA 0.746 45.883 45.100 0.060 0.000 0.649 299 G HN 1.341 nan 8.290 nan 0.000 0.511 300 P HA 0.410 nan 4.420 nan 0.000 0.268 300 P C 0.626 177.904 177.300 -0.037 0.000 1.204 300 P CA 1.465 64.494 63.100 -0.118 0.000 0.768 300 P CB 1.206 32.737 31.700 -0.283 0.000 0.842 301 Q N 3.343 123.149 119.800 0.010 0.000 2.755 301 Q HA -0.356 3.984 4.340 0.000 0.000 0.190 301 Q C 0.983 177.021 176.000 0.064 0.000 2.840 301 Q CA 2.609 58.426 55.803 0.024 0.000 0.265 301 Q CB -2.823 25.909 28.738 -0.010 0.000 0.240 301 Q HN 0.319 nan 8.270 nan 0.000 0.447 302 A N -0.180 122.672 122.820 0.054 0.000 2.235 302 A HA 0.316 4.636 4.320 0.000 0.000 0.208 302 A C 0.466 178.100 177.584 0.083 0.000 1.172 302 A CA 0.276 52.342 52.037 0.049 0.000 0.786 302 A CB -0.503 18.503 19.000 0.010 0.000 0.804 302 A HN 0.489 nan 8.150 nan 0.000 0.479 303 F N 2.314 122.273 119.950 0.015 0.000 2.546 303 F HA 0.020 4.547 4.527 0.000 0.000 0.388 303 F C 2.046 177.885 175.800 0.064 0.000 1.051 303 F CA 0.931 58.966 58.000 0.058 0.000 1.130 303 F CB 0.580 39.614 39.000 0.057 0.000 1.044 303 F HN 0.373 nan 8.300 nan 0.000 0.553 304 T N 0.398 114.995 114.554 0.071 0.000 2.559 304 T HA -0.039 4.311 4.350 0.000 0.000 0.251 304 T C 0.646 175.461 174.700 0.192 0.000 1.122 304 T CA 0.784 62.942 62.100 0.098 0.000 1.231 304 T CB -0.271 68.606 68.868 0.016 0.000 0.881 304 T HN 0.479 nan 8.240 nan 0.000 0.397 305 S N 0.739 116.555 115.700 0.195 0.000 2.240 305 S HA 0.252 4.722 4.470 0.000 0.000 0.234 305 S C -1.469 173.239 174.600 0.179 0.000 0.850 305 S CA -0.689 57.644 58.200 0.221 0.000 1.015 305 S CB -0.781 62.492 63.200 0.122 0.000 1.268 305 S HN 0.607 nan 8.310 nan 0.000 0.384 306 N N 2.733 121.617 118.700 0.305 0.000 2.637 306 N HA -0.199 4.541 4.740 0.000 0.000 0.287 306 N C -0.675 174.800 175.510 -0.058 0.000 1.130 306 N CA 1.532 54.645 53.050 0.105 0.000 0.764 306 N CB -0.750 37.713 38.487 -0.039 0.000 0.935 306 N HN 0.814 nan 8.380 nan 0.000 0.558 307 I N 1.092 121.628 120.570 -0.057 0.000 2.622 307 I HA 0.247 4.417 4.170 0.000 0.000 0.283 307 I C -1.162 174.865 176.117 -0.150 0.000 1.202 307 I CA -0.453 60.781 61.300 -0.110 0.000 1.075 307 I CB 1.150 39.120 38.000 -0.051 0.000 1.274 307 I HN 0.179 nan 8.210 nan 0.000 0.450 308 M N 7.661 127.136 119.600 -0.209 0.000 2.227 308 M HA 0.339 4.819 4.480 0.000 0.000 0.335 308 M C -0.742 175.467 176.300 -0.153 0.000 1.053 308 M CA 0.012 55.113 55.300 -0.331 0.000 0.973 308 M CB 1.121 33.464 32.600 -0.428 0.000 1.623 308 M HN 0.818 nan 8.290 nan 0.000 0.434 309 W N 3.317 124.579 121.300 -0.064 0.000 3.834 309 W HA -0.246 4.414 4.660 0.000 0.000 0.320 309 W C 1.034 177.540 176.519 -0.022 0.000 1.201 309 W CA 0.223 57.546 57.345 -0.037 0.000 0.701 309 W CB -2.154 27.293 29.460 -0.022 0.000 2.264 309 W HN 1.095 nan 8.180 nan 0.000 1.413 310 G N -0.888 108.006 108.800 0.157 0.000 2.179 310 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 310 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 310 G C -0.018 174.928 174.900 0.078 0.000 0.977 310 G CA 0.214 45.372 45.100 0.096 0.000 0.641 310 G HN 0.318 nan 8.290 nan 0.000 0.533 311 L N 0.601 121.877 121.223 0.088 0.000 2.317 311 L HA 0.410 4.750 4.340 0.000 0.000 0.281 311 L C -1.945 174.921 176.870 -0.007 0.000 1.024 311 L CA -1.848 53.033 54.840 0.069 0.000 0.810 311 L CB 1.498 43.632 42.059 0.126 0.000 1.240 311 L HN -0.155 nan 8.230 nan 0.000 0.427 312 P HA -0.043 nan 4.420 nan 0.000 0.267 312 P C 0.664 177.867 177.300 -0.162 0.000 1.201 312 P CA 0.032 63.088 63.100 -0.073 0.000 0.775 312 P CB 0.957 32.636 31.700 -0.034 0.000 0.854 313 V N 2.035 121.768 119.914 -0.301 0.000 2.949 313 V HA -0.066 4.054 4.120 0.000 0.000 0.245 313 V C 0.646 176.503 176.094 -0.395 0.000 1.086 313 V CA 0.416 62.392 62.300 -0.541 0.000 1.097 313 V CB -0.315 30.793 31.823 -1.190 0.000 0.762 313 V HN 0.367 nan 8.190 nan 0.000 0.470 314 V N 1.496 121.245 119.914 -0.275 0.000 5.881 314 V HA -0.130 3.990 4.120 0.000 0.000 0.227 314 V C -2.559 173.435 176.094 -0.167 0.000 0.683 314 V CA -0.069 62.118 62.300 -0.188 0.000 0.747 314 V CB -1.552 30.169 31.823 -0.172 0.000 0.784 314 V HN 0.434 nan 8.190 nan 0.000 0.430 315 P HA 0.375 nan 4.420 nan 0.000 0.274 315 P C -0.199 177.096 177.300 -0.008 0.000 1.470 315 P CA 0.301 63.376 63.100 -0.041 0.000 1.001 315 P CB 0.837 32.561 31.700 0.040 0.000 1.332 316 T N 3.726 118.273 114.554 -0.012 0.000 2.807 316 T HA 0.221 4.571 4.350 0.000 0.000 0.279 316 T C 1.203 175.904 174.700 0.002 0.000 0.993 316 T CA -0.670 61.422 62.100 -0.012 0.000 0.970 316 T CB 1.607 70.450 68.868 -0.042 0.000 0.950 316 T HN 0.125 nan 8.240 nan 0.000 0.441 317 K N 1.790 122.194 120.400 0.006 0.000 2.283 317 K HA -0.008 4.312 4.320 0.000 0.000 0.202 317 K C 2.203 178.802 176.600 -0.002 0.000 1.048 317 K CA 0.762 57.053 56.287 0.007 0.000 0.948 317 K CB -0.326 32.180 32.500 0.009 0.000 0.742 317 K HN 0.682 nan 8.250 nan 0.000 0.458 318 A N 0.954 123.766 122.820 -0.014 0.000 1.898 318 A HA -0.140 4.180 4.320 0.000 0.000 0.216 318 A C 1.351 178.929 177.584 -0.009 0.000 1.181 318 A CA 0.625 52.650 52.037 -0.019 0.000 0.620 318 A CB -0.293 18.685 19.000 -0.037 0.000 0.819 318 A HN 0.246 nan 8.150 nan 0.000 0.442 319 Q N 0.991 120.787 119.800 -0.007 0.000 2.283 319 Q HA 0.432 4.772 4.340 0.000 0.000 0.269 319 Q C 0.069 176.081 176.000 0.019 0.000 1.187 319 Q CA 0.418 56.226 55.803 0.008 0.000 0.922 319 Q CB -0.395 28.352 28.738 0.016 0.000 1.323 319 Q HN 0.530 nan 8.270 nan 0.000 0.432 320 A N 4.100 126.933 122.820 0.022 0.000 2.598 320 A HA 0.320 4.640 4.320 0.000 0.000 0.239 320 A C 0.348 177.950 177.584 0.030 0.000 1.032 320 A CA 0.430 52.482 52.037 0.026 0.000 0.760 320 A CB -0.333 18.685 19.000 0.030 0.000 0.946 320 A HN 1.039 nan 8.150 nan 0.000 0.512 321 A N 2.182 125.014 122.820 0.020 0.000 2.587 321 A HA 0.459 4.779 4.320 0.000 0.000 0.235 321 A C 1.849 179.442 177.584 0.015 0.000 1.044 321 A CA 1.001 53.042 52.037 0.007 0.000 0.754 321 A CB -0.695 18.307 19.000 0.004 0.000 0.968 321 A HN 2.848 nan 8.150 nan 0.000 0.509 322 G N 1.787 110.571 108.800 -0.027 0.000 2.184 322 G HA2 -0.209 3.751 3.960 0.000 0.000 0.264 322 G HA3 -0.209 3.751 3.960 0.000 0.000 0.264 322 G C 0.429 175.424 174.900 0.159 0.000 0.975 322 G CA 0.810 45.912 45.100 0.003 0.000 0.642 322 G HN 1.311 nan 8.290 nan 0.000 0.536 323 T N 0.585 115.235 114.554 0.160 0.000 2.925 323 T HA 0.671 5.021 4.350 0.000 0.000 0.285 323 T C -0.480 174.441 174.700 0.367 0.000 1.021 323 T CA 0.203 62.462 62.100 0.264 0.000 1.042 323 T CB 1.642 70.589 68.868 0.131 0.000 1.037 323 T HN 1.023 nan 8.240 nan 0.000 0.481 324 F N -0.648 119.437 119.950 0.226 0.000 2.569 324 F HA 0.753 5.280 4.527 0.000 0.000 0.312 324 F C -0.827 175.067 175.800 0.156 0.000 1.109 324 F CA -0.849 57.288 58.000 0.228 0.000 0.919 324 F CB 1.421 40.692 39.000 0.452 0.000 1.211 324 F HN 0.372 nan 8.300 nan 0.000 0.446 325 T N 3.931 118.561 114.554 0.127 0.000 2.809 325 T HA 0.651 5.001 4.350 0.000 0.000 0.284 325 T C -1.085 173.779 174.700 0.273 0.000 0.992 325 T CA -0.666 61.481 62.100 0.078 0.000 0.957 325 T CB 1.558 70.498 68.868 0.121 0.000 0.942 325 T HN 0.606 nan 8.240 nan 0.000 0.439 326 V N 2.349 122.391 119.914 0.213 0.000 2.709 326 V HA 0.969 5.089 4.120 0.000 0.000 0.308 326 V C 0.302 176.387 176.094 -0.014 0.000 1.062 326 V CA -0.253 62.190 62.300 0.237 0.000 0.901 326 V CB 1.970 33.952 31.823 0.264 0.000 1.003 326 V HN 1.152 nan 8.190 nan 0.000 0.425 327 G N 2.415 110.998 108.800 -0.363 0.000 2.495 327 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 327 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 327 G C -0.297 174.087 174.900 -0.861 0.000 1.397 327 G CA -0.016 44.652 45.100 -0.721 0.000 0.790 327 G HN 1.000 nan 8.290 nan 0.000 0.486 328 G N -0.138 108.295 108.800 -0.612 0.000 3.860 328 G HA2 0.455 4.415 3.960 0.000 0.000 0.269 328 G HA3 0.455 4.415 3.960 0.000 0.000 0.269 328 G C 0.761 175.452 174.900 -0.348 0.000 1.112 328 G CA -0.342 44.553 45.100 -0.342 0.000 1.674 328 G HN 0.383 nan 8.290 nan 0.000 0.628 329 F N 1.299 121.231 119.950 -0.030 0.000 2.087 329 F HA -0.223 4.304 4.527 0.000 0.000 0.299 329 F C 2.590 178.357 175.800 -0.055 0.000 1.100 329 F CA 1.384 59.353 58.000 -0.052 0.000 1.226 329 F CB -0.003 38.973 39.000 -0.041 0.000 0.983 329 F HN 0.448 nan 8.300 nan 0.000 0.479 330 D N -0.432 120.052 120.400 0.140 0.000 2.393 330 D HA -0.215 4.425 4.640 0.000 0.000 0.220 330 D C 1.450 177.784 176.300 0.057 0.000 0.974 330 D CA 1.507 55.556 54.000 0.081 0.000 0.931 330 D CB -0.384 40.463 40.800 0.077 0.000 0.889 330 D HN 0.418 nan 8.370 nan 0.000 0.512 331 M N -1.414 118.205 119.600 0.032 0.000 1.923 331 M HA 0.286 4.766 4.480 0.000 0.000 0.249 331 M C 1.862 178.149 176.300 -0.021 0.000 1.178 331 M CA 0.431 55.764 55.300 0.056 0.000 1.033 331 M CB 0.523 33.222 32.600 0.165 0.000 1.801 331 M HN 0.033 nan 8.290 nan 0.000 0.629 332 A N 0.603 123.281 122.820 -0.237 0.000 2.019 332 A HA 0.092 4.412 4.320 0.000 0.000 0.219 332 A C 0.842 178.296 177.584 -0.217 0.000 1.164 332 A CA 1.268 53.092 52.037 -0.355 0.000 0.644 332 A CB -0.103 18.607 19.000 -0.483 0.000 0.805 332 A HN 0.388 nan 8.150 nan 0.000 0.449 333 S N -1.666 113.902 115.700 -0.220 0.000 2.541 333 S HA 0.551 5.021 4.470 0.000 0.000 0.271 333 S C -0.965 173.417 174.600 -0.364 0.000 1.133 333 S CA -0.727 57.192 58.200 -0.468 0.000 0.876 333 S CB 1.704 64.699 63.200 -0.342 0.000 1.105 333 S HN 0.602 nan 8.310 nan 0.000 0.470 334 Q N 0.214 119.691 119.800 -0.538 0.000 2.379 334 Q HA 0.765 5.105 4.340 0.000 0.000 0.278 334 Q C -1.473 174.110 176.000 -0.694 0.000 1.068 334 Q CA -0.971 54.560 55.803 -0.453 0.000 0.816 334 Q CB 1.128 29.677 28.738 -0.314 0.000 1.387 334 Q HN 0.378 nan 8.270 nan 0.000 0.413 335 V N 2.070 121.669 119.914 -0.524 0.000 2.924 335 V HA 0.288 4.408 4.120 0.000 0.000 0.305 335 V C -0.628 175.073 176.094 -0.656 0.000 1.073 335 V CA 0.086 62.135 62.300 -0.419 0.000 1.098 335 V CB 0.135 31.827 31.823 -0.217 0.000 1.000 335 V HN 0.684 nan 8.190 nan 0.000 0.484 336 F N 1.567 121.466 119.950 -0.085 0.000 2.646 336 F HA 0.374 4.901 4.527 0.000 0.000 0.364 336 F C 0.012 175.788 175.800 -0.040 0.000 1.137 336 F CA -0.900 57.066 58.000 -0.057 0.000 1.085 336 F CB 0.990 39.954 39.000 -0.061 0.000 1.331 336 F HN 0.411 nan 8.300 nan 0.000 0.472 337 D N 2.165 122.616 120.400 0.085 0.000 2.312 337 D HA 0.168 4.808 4.640 0.000 0.000 0.252 337 D C 1.158 177.496 176.300 0.063 0.000 1.150 337 D CA -0.141 53.890 54.000 0.052 0.000 0.870 337 D CB 1.958 42.764 40.800 0.009 0.000 1.153 337 D HN 0.412 nan 8.370 nan 0.000 0.457 338 R N 2.412 122.943 120.500 0.051 0.000 2.225 338 R HA 0.251 4.591 4.340 0.000 0.000 0.194 338 R C -0.061 176.256 176.300 0.027 0.000 0.957 338 R CA 0.441 56.566 56.100 0.041 0.000 1.042 338 R CB 0.449 30.770 30.300 0.036 0.000 1.004 338 R HN 0.538 nan 8.270 nan 0.000 0.509 339 M N 0.759 120.372 119.600 0.022 0.000 2.333 339 M HA 0.277 4.757 4.480 0.000 0.000 0.286 339 M C -1.798 174.510 176.300 0.012 0.000 1.113 339 M CA -0.699 54.610 55.300 0.016 0.000 0.959 339 M CB 1.795 34.404 32.600 0.016 0.000 1.776 339 M HN -0.045 nan 8.290 nan 0.000 0.492 340 D N 2.845 123.251 120.400 0.009 0.000 2.378 340 D HA 0.200 4.840 4.640 0.000 0.000 0.238 340 D C 0.126 176.431 176.300 0.009 0.000 1.180 340 D CA 0.476 54.480 54.000 0.006 0.000 0.895 340 D CB 1.067 41.871 40.800 0.006 0.000 1.192 340 D HN 0.792 nan 8.370 nan 0.000 0.438 341 A N 2.161 124.985 122.820 0.007 0.000 2.540 341 A HA 0.134 4.454 4.320 0.000 0.000 0.264 341 A C 0.422 178.019 177.584 0.022 0.000 1.080 341 A CA 0.503 52.549 52.037 0.015 0.000 0.776 341 A CB -0.276 18.731 19.000 0.013 0.000 1.011 341 A HN 0.373 nan 8.150 nan 0.000 0.514 342 T N 2.080 116.649 114.554 0.025 0.000 2.925 342 T HA 0.594 4.944 4.350 0.000 0.000 0.285 342 T C -0.342 174.375 174.700 0.029 0.000 1.021 342 T CA -0.349 61.765 62.100 0.023 0.000 1.042 342 T CB 1.424 70.302 68.868 0.018 0.000 1.037 342 T HN 0.509 nan 8.240 nan 0.000 0.481 343 V N 2.457 122.383 119.914 0.020 0.000 2.760 343 V HA 0.504 4.624 4.120 0.000 0.000 0.309 343 V C -0.390 175.707 176.094 0.005 0.000 1.077 343 V CA -0.903 61.407 62.300 0.016 0.000 0.910 343 V CB 2.118 33.947 31.823 0.011 0.000 1.008 343 V HN 0.849 nan 8.190 nan 0.000 0.424 344 E N 1.932 122.133 120.200 0.001 0.000 2.339 344 E HA 0.836 5.186 4.350 0.000 0.000 0.262 344 E C -1.679 174.914 176.600 -0.011 0.000 0.934 344 E CA -0.852 55.545 56.400 -0.005 0.000 0.802 344 E CB 2.933 32.629 29.700 -0.006 0.000 1.275 344 E HN 0.418 nan 8.360 nan 0.000 0.427 345 V N 0.938 120.844 119.914 -0.015 0.000 2.686 345 V HA 0.328 4.448 4.120 0.000 0.000 0.306 345 V C -0.461 175.619 176.094 -0.024 0.000 1.065 345 V CA -0.697 61.593 62.300 -0.017 0.000 0.894 345 V CB 1.868 33.684 31.823 -0.013 0.000 1.004 345 V HN 0.572 nan 8.190 nan 0.000 0.424 346 S N 2.851 118.534 115.700 -0.029 0.000 2.638 346 S HA 0.664 5.134 4.470 0.000 0.000 0.298 346 S C 0.536 175.115 174.600 -0.035 0.000 1.111 346 S CA -0.565 57.609 58.200 -0.044 0.000 1.027 346 S CB 1.779 64.945 63.200 -0.057 0.000 1.064 346 S HN 0.767 nan 8.310 nan 0.000 0.525 347 R N 1.017 121.484 120.500 -0.055 0.000 2.470 347 R HA 0.200 4.540 4.340 0.000 0.000 0.210 347 R C 0.468 176.730 176.300 -0.065 0.000 0.873 347 R CA 0.166 56.250 56.100 -0.027 0.000 1.015 347 R CB 0.059 30.347 30.300 -0.020 0.000 1.348 347 R HN 0.540 nan 8.270 nan 0.000 0.650 348 E N 1.533 121.616 120.200 -0.195 0.000 2.403 348 E HA 0.019 4.369 4.350 0.000 0.000 0.188 348 E C -0.508 176.018 176.600 -0.124 0.000 1.056 348 E CA -0.073 56.157 56.400 -0.284 0.000 0.892 348 E CB 0.251 29.678 29.700 -0.456 0.000 1.049 348 E HN 0.128 nan 8.360 nan 0.000 0.465 349 D N 2.080 122.434 120.400 -0.077 0.000 2.401 349 D HA -0.035 4.605 4.640 0.000 0.000 0.254 349 D C 0.605 176.877 176.300 -0.046 0.000 1.192 349 D CA 0.040 53.998 54.000 -0.070 0.000 0.885 349 D CB 0.474 41.227 40.800 -0.079 0.000 1.147 349 D HN 0.179 nan 8.370 nan 0.000 0.478 350 R N 2.862 123.331 120.500 -0.051 0.000 3.376 350 R HA -0.299 4.041 4.340 0.000 0.000 0.633 350 R C 0.129 176.433 176.300 0.005 0.000 0.241 350 R CA 1.641 57.721 56.100 -0.034 0.000 1.946 350 R CB -1.424 28.839 30.300 -0.063 0.000 0.816 350 R HN 0.475 nan 8.270 nan 0.000 0.639 351 D N 0.391 120.793 120.400 0.004 0.000 2.644 351 D HA 0.023 4.663 4.640 0.000 0.000 0.252 351 D C 0.185 176.510 176.300 0.041 0.000 1.254 351 D CA 0.225 54.241 54.000 0.027 0.000 0.884 351 D CB -0.300 40.508 40.800 0.013 0.000 1.034 351 D HN 0.397 nan 8.370 nan 0.000 0.473 352 N N -0.113 118.623 118.700 0.059 0.000 2.278 352 N HA -0.011 4.729 4.740 0.000 0.000 0.181 352 N C 0.919 176.518 175.510 0.147 0.000 1.023 352 N CA 0.237 53.332 53.050 0.076 0.000 0.862 352 N CB -0.509 38.010 38.487 0.054 0.000 1.003 352 N HN 0.144 nan 8.380 nan 0.000 0.431 353 F N 1.389 121.329 119.950 -0.017 0.000 2.287 353 F HA -0.107 4.420 4.527 0.000 0.000 0.301 353 F C 1.771 177.566 175.800 -0.009 0.000 1.069 353 F CA 0.669 58.661 58.000 -0.012 0.000 1.372 353 F CB -0.185 38.806 39.000 -0.014 0.000 1.056 353 F HN -0.185 nan 8.300 nan 0.000 0.523 354 V N -0.412 119.535 119.914 0.056 0.000 2.331 354 V HA -0.170 3.950 4.120 0.000 0.000 0.242 354 V C 1.838 177.911 176.094 -0.035 0.000 1.034 354 V CA 1.560 63.840 62.300 -0.034 0.000 1.027 354 V CB -0.494 31.331 31.823 0.004 0.000 0.667 354 V HN 0.068 nan 8.190 nan 0.000 0.457 355 K N 0.849 121.251 120.400 0.002 0.000 2.522 355 K HA 0.151 4.471 4.320 0.000 0.000 0.194 355 K C -0.100 176.505 176.600 0.008 0.000 1.026 355 K CA 0.032 56.321 56.287 0.003 0.000 1.119 355 K CB -0.227 32.281 32.500 0.014 0.000 0.856 355 K HN 0.459 nan 8.250 nan 0.000 0.513 356 N N 1.332 120.035 118.700 0.004 0.000 2.738 356 N HA -0.175 4.565 4.740 0.000 0.000 0.249 356 N C -0.520 175.013 175.510 0.039 0.000 1.047 356 N CA 1.001 54.060 53.050 0.015 0.000 0.707 356 N CB -0.727 37.759 38.487 -0.002 0.000 0.937 356 N HN 0.248 nan 8.380 nan 0.000 0.545 357 M N 0.048 119.681 119.600 0.055 0.000 2.821 357 M HA 0.598 5.078 4.480 0.000 0.000 0.304 357 M C -0.089 176.246 176.300 0.058 0.000 1.233 357 M CA -0.658 54.673 55.300 0.053 0.000 0.851 357 M CB 1.568 34.196 32.600 0.046 0.000 1.723 357 M HN 0.009 nan 8.290 nan 0.000 0.493 358 L N -0.204 121.046 121.223 0.046 0.000 2.493 358 L HA 0.442 4.782 4.340 0.000 0.000 0.265 358 L C -0.509 176.378 176.870 0.029 0.000 0.954 358 L CA 0.050 54.910 54.840 0.033 0.000 0.844 358 L CB 2.337 44.415 42.059 0.031 0.000 1.302 358 L HN 0.651 nan 8.230 nan 0.000 0.405 359 T N 4.525 119.083 114.554 0.006 0.000 2.799 359 T HA 0.633 4.983 4.350 0.000 0.000 0.286 359 T C -0.020 174.687 174.700 0.012 0.000 0.973 359 T CA -0.031 62.075 62.100 0.009 0.000 1.035 359 T CB 0.337 69.165 68.868 -0.067 0.000 0.932 359 T HN 0.326 nan 8.240 nan 0.000 0.469 360 I N 4.838 125.432 120.570 0.039 0.000 2.557 360 I HA 0.277 4.447 4.170 0.000 0.000 0.277 360 I C -0.306 175.811 176.117 -0.000 0.000 1.106 360 I CA -0.769 60.531 61.300 -0.000 0.000 1.180 360 I CB 0.685 38.663 38.000 -0.037 0.000 1.392 360 I HN 0.309 nan 8.210 nan 0.000 0.506 361 L N 5.471 126.703 121.223 0.016 0.000 2.462 361 L HA 0.200 4.540 4.340 0.000 0.000 0.272 361 L C -0.211 176.667 176.870 0.013 0.000 1.166 361 L CA 0.505 55.367 54.840 0.036 0.000 0.880 361 L CB 0.753 42.828 42.059 0.027 0.000 1.142 361 L HN 0.679 nan 8.230 nan 0.000 0.473 362 C N 6.914 126.226 119.300 0.019 0.000 2.303 362 C HA 0.660 5.120 4.460 0.000 0.000 0.326 362 C C -0.073 174.996 174.990 0.133 0.000 1.285 362 C CA -0.524 58.540 59.018 0.077 0.000 1.675 362 C CB 0.079 27.901 27.740 0.137 0.000 2.289 362 C HN 0.981 nan 8.230 nan 0.000 0.512 363 E N 4.074 124.325 120.200 0.085 0.000 2.281 363 E HA 0.752 5.102 4.350 0.000 0.000 0.262 363 E C -1.212 175.419 176.600 0.051 0.000 0.933 363 E CA -0.603 55.838 56.400 0.069 0.000 0.809 363 E CB 2.117 31.844 29.700 0.045 0.000 1.242 363 E HN 0.753 nan 8.360 nan 0.000 0.418 364 E N 0.958 121.181 120.200 0.038 0.000 2.649 364 E HA 0.120 4.470 4.350 0.000 0.000 0.308 364 E C -1.739 174.873 176.600 0.019 0.000 1.017 364 E CA -0.676 55.737 56.400 0.021 0.000 0.848 364 E CB 1.274 30.978 29.700 0.007 0.000 1.240 364 E HN 0.665 nan 8.360 nan 0.000 0.421 365 R N 3.860 124.371 120.500 0.019 0.000 2.388 365 R HA 0.608 4.948 4.340 0.000 0.000 0.314 365 R C -0.767 175.549 176.300 0.027 0.000 0.959 365 R CA -0.790 55.323 56.100 0.021 0.000 0.851 365 R CB 0.589 30.902 30.300 0.021 0.000 1.168 365 R HN 0.244 nan 8.270 nan 0.000 0.472 366 L N -0.464 120.777 121.223 0.030 0.000 2.322 366 L HA 1.024 5.364 4.340 0.000 0.000 0.252 366 L C -0.751 176.158 176.870 0.066 0.000 1.055 366 L CA -1.277 53.594 54.840 0.051 0.000 0.849 366 L CB 1.319 43.397 42.059 0.032 0.000 1.446 366 L HN 0.719 nan 8.230 nan 0.000 0.416 367 A N 0.343 123.240 122.820 0.128 0.000 2.483 367 A HA 0.972 5.292 4.320 0.000 0.000 0.286 367 A C -1.736 175.993 177.584 0.241 0.000 1.207 367 A CA -0.580 51.534 52.037 0.128 0.000 0.764 367 A CB 1.732 20.743 19.000 0.019 0.000 1.341 367 A HN 1.037 nan 8.150 nan 0.000 0.428 368 L N -0.221 121.111 121.223 0.182 0.000 2.528 368 L HA 0.725 5.065 4.340 0.000 0.000 0.267 368 L C -0.154 176.686 176.870 -0.050 0.000 0.961 368 L CA 0.078 54.975 54.840 0.096 0.000 0.866 368 L CB 1.154 43.196 42.059 -0.028 0.000 1.248 368 L HN 1.214 nan 8.230 nan 0.000 0.404 369 A N 3.308 126.113 122.820 -0.024 0.000 2.269 369 A HA 0.773 5.093 4.320 0.000 0.000 0.319 369 A C -0.785 176.267 177.584 -0.887 0.000 1.110 369 A CA -0.374 51.385 52.037 -0.465 0.000 0.847 369 A CB 0.569 19.163 19.000 -0.676 0.000 1.161 369 A HN 0.778 nan 8.150 nan 0.000 0.497 370 H N 1.581 120.467 119.070 -0.307 0.000 2.607 370 H HA 0.179 4.735 4.556 0.000 0.000 0.248 370 H C -0.570 174.752 175.328 -0.009 0.000 1.355 370 H CA -0.024 55.895 56.048 -0.216 0.000 1.524 370 H CB 0.241 29.987 29.762 -0.027 0.000 1.563 370 H HN 0.833 nan 8.280 nan 0.000 0.509 371 Y N 0.961 121.382 120.300 0.202 0.000 2.483 371 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 371 Y C 1.166 177.126 175.900 0.100 0.000 1.143 371 Y CA 0.357 58.582 58.100 0.208 0.000 1.289 371 Y CB 0.370 38.900 38.460 0.116 0.000 0.983 371 Y HN 0.040 nan 8.280 nan 0.000 0.556 372 R N -0.464 120.080 120.500 0.074 0.000 2.810 372 R HA 0.259 4.599 4.340 0.000 0.000 0.280 372 R C -2.674 173.599 176.300 -0.045 0.000 1.517 372 R CA -1.856 54.226 56.100 -0.030 0.000 1.063 372 R CB 0.812 30.927 30.300 -0.308 0.000 1.275 372 R HN -0.224 nan 8.270 nan 0.000 0.464 373 P HA -0.075 nan 4.420 nan 0.000 0.216 373 P C 0.665 177.943 177.300 -0.037 0.000 1.153 373 P CA 1.252 64.340 63.100 -0.020 0.000 0.848 373 P CB 0.404 32.099 31.700 -0.009 0.000 0.787 374 T N -0.645 113.901 114.554 -0.014 0.000 2.881 374 T HA -0.118 4.232 4.350 0.000 0.000 0.270 374 T C 1.819 176.504 174.700 -0.023 0.000 1.068 374 T CA 1.432 63.532 62.100 -0.001 0.000 1.131 374 T CB -0.790 68.106 68.868 0.045 0.000 0.871 374 T HN 0.066 nan 8.240 nan 0.000 0.479 375 A N 0.780 123.556 122.820 -0.072 0.000 2.015 375 A HA 0.192 4.512 4.320 0.000 0.000 0.219 375 A C 1.042 178.512 177.584 -0.190 0.000 1.163 375 A CA 0.558 52.515 52.037 -0.134 0.000 0.646 375 A CB -0.381 18.428 19.000 -0.318 0.000 0.806 375 A HN 0.528 nan 8.150 nan 0.000 0.448 376 I N 0.349 120.820 120.570 -0.165 0.000 2.385 376 I HA 0.420 4.590 4.170 0.000 0.000 0.294 376 I C -0.775 175.294 176.117 -0.079 0.000 0.988 376 I CA -0.253 60.949 61.300 -0.163 0.000 1.265 376 I CB 1.386 39.340 38.000 -0.076 0.000 1.388 376 I HN 0.061 nan 8.210 nan 0.000 0.480 377 I N 6.189 126.722 120.570 -0.061 0.000 2.569 377 I HA 0.356 4.526 4.170 0.000 0.000 0.290 377 I C -0.772 175.267 176.117 -0.131 0.000 1.088 377 I CA -0.714 60.559 61.300 -0.044 0.000 1.047 377 I CB 2.206 40.222 38.000 0.026 0.000 1.237 377 I HN 0.576 nan 8.210 nan 0.000 0.421 378 K N 4.162 124.456 120.400 -0.177 0.000 2.371 378 K HA 0.941 5.261 4.320 0.000 0.000 0.251 378 K C -0.729 175.642 176.600 -0.382 0.000 0.934 378 K CA -0.667 55.416 56.287 -0.341 0.000 0.798 378 K CB 2.749 35.151 32.500 -0.163 0.000 1.204 378 K HN 0.685 nan 8.250 nan 0.000 0.427 379 G N 0.459 108.821 108.800 -0.731 0.000 2.975 379 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 379 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 379 G C -1.428 173.532 174.900 0.100 0.000 1.334 379 G CA -0.853 44.097 45.100 -0.251 0.000 0.843 379 G HN 0.523 nan 8.290 nan 0.000 0.548 380 T N 0.474 115.230 114.554 0.337 0.000 2.921 380 T HA 0.453 4.803 4.350 0.000 0.000 0.297 380 T C -1.228 173.699 174.700 0.379 0.000 1.013 380 T CA -0.261 62.072 62.100 0.388 0.000 0.990 380 T CB 1.364 70.372 68.868 0.234 0.000 1.023 380 T HN 0.256 nan 8.240 nan 0.000 0.447 381 F N 2.233 122.293 119.950 0.184 0.000 2.502 381 F HA 0.248 4.775 4.527 0.000 0.000 0.371 381 F C 1.247 177.095 175.800 0.081 0.000 1.083 381 F CA -0.279 57.767 58.000 0.078 0.000 1.174 381 F CB 0.407 39.426 39.000 0.032 0.000 1.096 381 F HN 0.392 nan 8.300 nan 0.000 0.545 382 S N 3.007 118.816 115.700 0.181 0.000 2.473 382 S HA 0.447 4.917 4.470 0.000 0.000 0.312 382 S C 0.080 174.756 174.600 0.126 0.000 1.087 382 S CA -0.250 58.034 58.200 0.140 0.000 1.077 382 S CB 0.532 63.794 63.200 0.105 0.000 1.065 382 S HN 0.629 nan 8.310 nan 0.000 0.510 383 S N 0.000 115.776 115.700 0.127 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.260 58.200 0.100 0.000 1.107 383 S CB 0.000 63.271 63.200 0.118 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517