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_D 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 0.000 176.300 176.300 0.000 0.000 1.140 119 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 119 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 120 Q N 1.578 121.381 119.800 0.005 0.000 2.309 120 Q HA 0.682 5.022 4.340 0.000 0.000 0.264 120 Q C -0.651 175.356 176.000 0.011 0.000 1.008 120 Q CA -0.901 54.906 55.803 0.007 0.000 0.853 120 Q CB 1.193 29.935 28.738 0.006 0.000 1.314 120 Q HN 0.552 nan 8.270 nan 0.000 0.448 121 I N 3.994 124.571 120.570 0.011 0.000 3.508 121 I HA -0.107 4.063 4.170 0.000 0.000 0.330 121 I C -1.710 174.417 176.117 0.017 0.000 1.258 121 I CA -0.095 61.213 61.300 0.013 0.000 1.416 121 I CB -1.050 36.957 38.000 0.011 0.000 1.396 121 I HN 0.726 nan 8.210 nan 0.000 0.485 122 P HA 0.144 nan 4.420 nan 0.000 0.279 122 P C 1.114 178.427 177.300 0.021 0.000 1.318 122 P CA -0.275 62.840 63.100 0.024 0.000 0.819 122 P CB 0.878 32.595 31.700 0.028 0.000 0.927 123 G N 4.260 113.072 108.800 0.020 0.000 2.516 123 G HA2 -0.133 3.827 3.960 0.000 0.000 0.221 123 G HA3 -0.133 3.827 3.960 0.000 0.000 0.221 123 G C 0.669 175.579 174.900 0.016 0.000 1.107 123 G CA 0.428 45.538 45.100 0.017 0.000 0.747 123 G HN 0.444 nan 8.290 nan 0.000 0.567 124 I N 0.095 120.677 120.570 0.019 0.000 2.646 124 I HA 0.492 4.662 4.170 0.000 0.000 0.299 124 I C -0.556 175.573 176.117 0.020 0.000 1.036 124 I CA -1.358 59.953 61.300 0.017 0.000 1.074 124 I CB 2.039 40.049 38.000 0.015 0.000 1.258 124 I HN -0.146 nan 8.210 nan 0.000 0.430 125 I N 5.672 126.253 120.570 0.018 0.000 2.521 125 I HA 0.254 4.424 4.170 0.000 0.000 0.277 125 I C -0.508 175.620 176.117 0.018 0.000 1.054 125 I CA -0.327 60.985 61.300 0.021 0.000 1.117 125 I CB 1.302 39.313 38.000 0.019 0.000 1.217 125 I HN 0.290 nan 8.210 nan 0.000 0.469 126 M N 6.804 126.418 119.600 0.023 0.000 2.084 126 M HA 0.312 4.792 4.480 0.000 0.000 0.351 126 M C -1.634 174.684 176.300 0.031 0.000 1.240 126 M CA -1.660 53.651 55.300 0.018 0.000 1.083 126 M CB 1.026 33.631 32.600 0.010 0.000 1.593 126 M HN 0.231 nan 8.290 nan 0.000 0.463 127 P HA 0.112 nan 4.420 nan 0.000 0.212 127 P C 0.332 177.656 177.300 0.040 0.000 1.180 127 P CA 0.564 63.678 63.100 0.022 0.000 0.902 127 P CB 0.370 32.074 31.700 0.005 0.000 0.778 128 G N -3.107 105.707 108.800 0.024 0.000 2.495 128 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 128 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 128 G C -1.383 173.511 174.900 -0.010 0.000 1.397 128 G CA -0.589 44.530 45.100 0.032 0.000 0.790 128 G HN -0.000 nan 8.290 nan 0.000 0.486 129 L N -0.885 120.324 121.223 -0.024 0.000 2.777 129 L HA 0.558 4.898 4.340 0.000 0.000 0.218 129 L C 2.375 179.223 176.870 -0.036 0.000 1.960 129 L CA -0.469 54.342 54.840 -0.048 0.000 2.783 129 L CB -0.689 41.314 42.059 -0.094 0.000 2.715 129 L HN 0.662 nan 8.230 nan 0.000 0.652 130 R N 0.304 120.779 120.500 -0.041 0.000 2.305 130 R HA -0.247 4.093 4.340 0.000 0.000 0.226 130 R C 0.404 176.679 176.300 -0.041 0.000 1.105 130 R CA 2.100 58.182 56.100 -0.031 0.000 0.832 130 R CB -0.833 29.454 30.300 -0.022 0.000 0.982 130 R HN 0.284 nan 8.270 nan 0.000 0.391 131 R N 0.119 120.591 120.500 -0.045 0.000 2.514 131 R HA 0.460 4.800 4.340 0.000 0.000 0.296 131 R C -1.813 174.451 176.300 -0.060 0.000 1.012 131 R CA -0.300 55.754 56.100 -0.076 0.000 0.897 131 R CB 1.166 31.390 30.300 -0.128 0.000 1.184 131 R HN 0.213 nan 8.270 nan 0.000 0.440 132 L N 4.461 125.643 121.223 -0.068 0.000 2.356 132 L HA 0.609 4.949 4.340 0.000 0.000 0.277 132 L C 0.290 177.105 176.870 -0.093 0.000 0.996 132 L CA -0.459 54.343 54.840 -0.062 0.000 0.822 132 L CB 2.239 44.271 42.059 -0.044 0.000 1.256 132 L HN 1.002 nan 8.230 nan 0.000 0.413 133 T N -1.882 112.606 114.554 -0.109 0.000 3.550 133 T HA 0.169 4.519 4.350 0.000 0.000 0.261 133 T C 1.539 176.140 174.700 -0.165 0.000 0.990 133 T CA -0.153 61.862 62.100 -0.143 0.000 1.142 133 T CB 0.160 68.925 68.868 -0.173 0.000 1.173 133 T HN 0.181 nan 8.240 nan 0.000 0.405 134 I N 2.422 122.891 120.570 -0.169 0.000 2.113 134 I HA -0.196 3.974 4.170 0.000 0.000 0.242 134 I C 2.751 178.773 176.117 -0.159 0.000 1.064 134 I CA 1.900 63.087 61.300 -0.188 0.000 1.320 134 I CB -0.995 36.916 38.000 -0.148 0.000 1.028 134 I HN 0.335 nan 8.210 nan 0.000 0.406 135 R N 0.853 121.282 120.500 -0.117 0.000 2.062 135 R HA -0.153 4.187 4.340 0.000 0.000 0.231 135 R C 1.811 178.053 176.300 -0.096 0.000 1.136 135 R CA 1.643 57.684 56.100 -0.098 0.000 0.948 135 R CB -0.200 30.054 30.300 -0.077 0.000 0.845 135 R HN 0.334 nan 8.270 nan 0.000 0.430 136 D N 0.656 121.001 120.400 -0.090 0.000 2.389 136 D HA -0.138 4.502 4.640 0.000 0.000 0.221 136 D C 1.638 177.891 176.300 -0.078 0.000 0.974 136 D CA 0.804 54.758 54.000 -0.078 0.000 0.923 136 D CB 0.148 40.906 40.800 -0.070 0.000 0.892 136 D HN 0.386 nan 8.370 nan 0.000 0.518 137 L N -0.061 121.100 121.223 -0.103 0.000 2.307 137 L HA 0.074 4.414 4.340 0.000 0.000 0.211 137 L C 1.243 178.101 176.870 -0.020 0.000 1.099 137 L CA 0.303 55.092 54.840 -0.086 0.000 0.816 137 L CB -0.021 41.907 42.059 -0.218 0.000 0.952 137 L HN -0.093 nan 8.230 nan 0.000 0.455 138 L N -0.120 121.072 121.223 -0.051 0.000 2.439 138 L HA 0.451 4.791 4.340 0.000 0.000 0.259 138 L C 0.491 177.310 176.870 -0.085 0.000 1.129 138 L CA -0.669 54.138 54.840 -0.055 0.000 0.803 138 L CB 0.732 42.731 42.059 -0.101 0.000 1.161 138 L HN -0.057 nan 8.230 nan 0.000 0.462 139 A N 1.605 124.361 122.820 -0.107 0.000 2.388 139 A HA 0.472 4.792 4.320 0.000 0.000 0.257 139 A C -0.421 177.035 177.584 -0.212 0.000 1.095 139 A CA -0.252 51.713 52.037 -0.121 0.000 0.791 139 A CB 0.434 19.381 19.000 -0.088 0.000 1.029 139 A HN 0.768 nan 8.150 nan 0.000 0.489 140 Q N -0.087 119.605 119.800 -0.180 0.000 2.387 140 Q HA 0.710 5.050 4.340 0.000 0.000 0.273 140 Q C -0.157 175.728 176.000 -0.191 0.000 1.089 140 Q CA -0.592 55.079 55.803 -0.219 0.000 0.824 140 Q CB 2.640 31.297 28.738 -0.135 0.000 1.367 140 Q HN 1.058 nan 8.270 nan 0.000 0.443 141 G N 0.731 109.407 108.800 -0.206 0.000 2.616 141 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 141 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 141 G C -1.696 173.224 174.900 0.033 0.000 1.489 141 G CA -0.964 44.097 45.100 -0.066 0.000 0.836 141 G HN 0.579 nan 8.290 nan 0.000 0.527 142 R N -0.886 119.670 120.500 0.094 0.000 2.720 142 R HA 0.889 5.229 4.340 0.000 0.000 0.272 142 R C -0.607 175.790 176.300 0.163 0.000 0.991 142 R CA -0.739 55.435 56.100 0.124 0.000 1.010 142 R CB 2.162 32.504 30.300 0.069 0.000 1.141 142 R HN 0.553 nan 8.270 nan 0.000 0.494 143 T N -0.884 113.757 114.554 0.146 0.000 2.838 143 T HA 0.375 4.725 4.350 0.000 0.000 0.292 143 T C -0.678 174.060 174.700 0.064 0.000 1.113 143 T CA -0.567 61.595 62.100 0.103 0.000 1.008 143 T CB 1.487 70.406 68.868 0.087 0.000 1.259 143 T HN 0.718 nan 8.240 nan 0.000 0.520 144 S N 0.766 116.490 115.700 0.041 0.000 2.794 144 S HA 0.548 5.018 4.470 0.000 0.000 0.244 144 S C -0.215 174.394 174.600 0.016 0.000 1.045 144 S CA -0.558 57.659 58.200 0.028 0.000 1.114 144 S CB 0.137 63.352 63.200 0.025 0.000 1.085 144 S HN 0.575 nan 8.310 nan 0.000 0.488 145 S N 1.806 117.513 115.700 0.011 0.000 2.651 145 S HA 0.512 4.982 4.470 0.000 0.000 0.279 145 S C -0.061 174.537 174.600 -0.002 0.000 1.148 145 S CA -0.590 57.610 58.200 -0.001 0.000 0.837 145 S CB 1.120 64.313 63.200 -0.012 0.000 1.138 145 S HN 0.488 nan 8.310 nan 0.000 0.478 146 N N 1.207 119.902 118.700 -0.007 0.000 2.314 146 N HA 0.386 5.126 4.740 0.000 0.000 0.200 146 N C -0.319 175.182 175.510 -0.016 0.000 1.135 146 N CA 0.221 53.267 53.050 -0.006 0.000 0.835 146 N CB 0.366 38.851 38.487 -0.004 0.000 0.989 146 N HN 0.698 nan 8.380 nan 0.000 0.478 147 A N -0.193 122.609 122.820 -0.031 0.000 2.569 147 A HA 0.598 4.918 4.320 0.000 0.000 0.292 147 A C -2.041 175.496 177.584 -0.079 0.000 1.032 147 A CA -0.811 51.197 52.037 -0.049 0.000 0.669 147 A CB 0.503 19.477 19.000 -0.044 0.000 1.290 147 A HN 0.119 nan 8.150 nan 0.000 0.422 148 L N 0.837 121.996 121.223 -0.106 0.000 2.408 148 L HA 0.609 4.949 4.340 0.000 0.000 0.268 148 L C -0.448 176.345 176.870 -0.128 0.000 0.986 148 L CA -0.397 54.365 54.840 -0.131 0.000 0.820 148 L CB 2.336 44.237 42.059 -0.265 0.000 1.303 148 L HN 0.849 nan 8.230 nan 0.000 0.411 149 E N 2.258 122.398 120.200 -0.100 0.000 2.212 149 E HA 0.631 4.981 4.350 0.000 0.000 0.268 149 E C -1.670 174.907 176.600 -0.037 0.000 0.902 149 E CA -0.589 55.703 56.400 -0.181 0.000 0.779 149 E CB 2.635 32.262 29.700 -0.121 0.000 1.172 149 E HN 0.442 nan 8.360 nan 0.000 0.409 150 Y N -1.830 118.495 120.300 0.041 0.000 2.958 150 Y HA 0.670 5.220 4.550 0.000 0.000 0.315 150 Y C -1.353 174.592 175.900 0.076 0.000 1.541 150 Y CA -1.217 56.925 58.100 0.069 0.000 1.087 150 Y CB 0.667 39.224 38.460 0.162 0.000 1.593 150 Y HN 0.133 nan 8.280 nan 0.000 0.446 151 V N 2.254 122.417 119.914 0.414 0.000 2.488 151 V HA 0.610 4.730 4.120 0.000 0.000 0.293 151 V C -0.524 175.782 176.094 0.354 0.000 1.027 151 V CA -0.763 61.714 62.300 0.295 0.000 0.862 151 V CB 1.038 32.947 31.823 0.144 0.000 1.008 151 V HN 0.899 nan 8.190 nan 0.000 0.428 152 R N 2.307 123.058 120.500 0.418 0.000 2.960 152 R HA 0.774 5.114 4.340 0.000 0.000 0.249 152 R C -0.615 175.847 176.300 0.270 0.000 1.192 152 R CA -0.942 55.358 56.100 0.334 0.000 1.035 152 R CB 2.161 32.692 30.300 0.385 0.000 1.234 152 R HN 0.544 nan 8.270 nan 0.000 0.493 153 E N 0.346 120.613 120.200 0.111 0.000 2.146 153 E HA 0.022 4.372 4.350 0.000 0.000 0.282 153 E C -0.304 176.235 176.600 -0.102 0.000 0.989 153 E CA -0.279 56.019 56.400 -0.170 0.000 0.799 153 E CB 1.467 31.047 29.700 -0.201 0.000 1.088 153 E HN 0.658 nan 8.360 nan 0.000 0.397 154 E N 3.245 123.357 120.200 -0.147 0.000 2.022 154 E HA 0.037 4.388 4.350 0.000 0.000 0.193 154 E C -0.437 176.132 176.600 -0.051 0.000 0.969 154 E CA 0.790 57.157 56.400 -0.054 0.000 0.834 154 E CB 0.374 30.058 29.700 -0.026 0.000 0.798 154 E HN 0.320 nan 8.360 nan 0.000 0.467 155 V N 1.994 121.870 119.914 -0.064 0.000 2.407 155 V HA 0.278 4.398 4.120 0.000 0.000 0.291 155 V C -0.882 175.245 176.094 0.056 0.000 1.018 155 V CA -0.593 61.704 62.300 -0.005 0.000 0.842 155 V CB 1.271 33.093 31.823 -0.003 0.000 0.996 155 V HN 0.298 nan 8.190 nan 0.000 0.426 156 F N 3.876 123.765 119.950 -0.101 0.000 2.303 156 F HA 0.334 4.861 4.527 0.000 0.000 0.368 156 F C 0.620 176.388 175.800 -0.054 0.000 1.105 156 F CA -0.545 57.403 58.000 -0.086 0.000 1.153 156 F CB 0.692 39.650 39.000 -0.070 0.000 1.362 156 F HN 0.476 nan 8.300 nan 0.000 0.511 157 T N 4.567 119.204 114.554 0.138 0.000 3.185 157 T HA -0.003 4.347 4.350 0.000 0.000 0.287 157 T C -0.087 174.513 174.700 -0.166 0.000 1.051 157 T CA -0.117 61.953 62.100 -0.049 0.000 1.051 157 T CB -0.557 68.316 68.868 0.009 0.000 1.034 157 T HN 0.465 nan 8.240 nan 0.000 0.685 158 N N 4.080 122.494 118.700 -0.477 0.000 2.422 158 N HA 0.209 4.949 4.740 0.000 0.000 0.264 158 N C -0.283 175.094 175.510 -0.222 0.000 1.063 158 N CA -0.152 52.602 53.050 -0.494 0.000 0.959 158 N CB 0.425 38.423 38.487 -0.816 0.000 1.087 158 N HN 0.334 nan 8.380 nan 0.000 0.483 172 S N 2.925 118.664 115.700 0.065 0.000 2.638 172 S HA 0.657 5.127 4.470 0.000 0.000 0.298 172 S C -0.863 173.810 174.600 0.121 0.000 1.111 172 S CA -0.904 57.355 58.200 0.099 0.000 1.027 172 S CB 1.740 65.034 63.200 0.157 0.000 1.064 172 S HN 0.536 nan 8.310 nan 0.000 0.525 173 D N 0.151 120.642 120.400 0.153 0.000 2.596 173 D HA 0.580 5.220 4.640 0.000 0.000 0.234 173 D C -1.445 174.956 176.300 0.168 0.000 1.181 173 D CA -0.467 53.612 54.000 0.131 0.000 0.856 173 D CB 1.709 42.560 40.800 0.084 0.000 1.498 173 D HN 0.471 nan 8.370 nan 0.000 0.446 174 I N 1.338 121.958 120.570 0.083 0.000 2.512 174 I HA 0.219 4.389 4.170 0.000 0.000 0.287 174 I C -0.135 175.913 176.117 -0.114 0.000 1.069 174 I CA -0.542 60.724 61.300 -0.056 0.000 1.056 174 I CB 2.286 40.170 38.000 -0.194 0.000 1.229 174 I HN 0.040 nan 8.210 nan 0.000 0.429 175 T N 5.416 119.847 114.554 -0.206 0.000 2.907 175 T HA 0.658 5.008 4.350 0.000 0.000 0.284 175 T C -0.642 173.826 174.700 -0.387 0.000 1.004 175 T CA -0.075 61.940 62.100 -0.140 0.000 1.063 175 T CB 0.867 69.705 68.868 -0.050 0.000 0.992 175 T HN 0.170 nan 8.240 nan 0.000 0.483 176 F N 0.662 120.628 119.950 0.027 0.000 2.640 176 F HA 0.710 5.237 4.527 0.000 0.000 0.324 176 F C 0.234 176.053 175.800 0.033 0.000 1.077 176 F CA -0.712 57.308 58.000 0.033 0.000 0.965 176 F CB 2.274 41.286 39.000 0.021 0.000 1.351 176 F HN 0.637 nan 8.300 nan 0.000 0.487 177 S N -0.049 115.805 115.700 0.257 0.000 2.558 177 S HA 0.331 4.801 4.470 0.000 0.000 0.277 177 S C -1.345 173.313 174.600 0.096 0.000 1.143 177 S CA -1.222 57.059 58.200 0.135 0.000 0.865 177 S CB 1.751 65.001 63.200 0.083 0.000 1.102 177 S HN 0.663 nan 8.310 nan 0.000 0.454 178 K N 1.594 122.006 120.400 0.021 0.000 2.535 178 K HA 0.151 4.471 4.320 0.000 0.000 0.242 178 K C -0.285 176.223 176.600 -0.154 0.000 1.210 178 K CA -0.400 55.859 56.287 -0.048 0.000 1.178 178 K CB 0.038 32.516 32.500 -0.037 0.000 1.778 178 K HN 0.512 nan 8.250 nan 0.000 0.372 179 Q N 1.026 120.683 119.800 -0.239 0.000 2.395 179 Q HA 0.043 4.383 4.340 0.000 0.000 0.271 179 Q C -0.229 175.466 176.000 -0.509 0.000 1.026 179 Q CA 0.622 56.233 55.803 -0.321 0.000 0.900 179 Q CB 1.134 29.748 28.738 -0.205 0.000 1.266 179 Q HN 0.327 nan 8.270 nan 0.000 0.430 180 T N 0.961 115.349 114.554 -0.277 0.000 2.829 180 T HA 0.606 4.956 4.350 0.000 0.000 0.282 180 T C -0.496 174.123 174.700 -0.135 0.000 0.990 180 T CA -0.654 61.317 62.100 -0.215 0.000 1.028 180 T CB 1.281 70.079 68.868 -0.118 0.000 0.951 180 T HN 0.534 nan 8.240 nan 0.000 0.460 181 A N 3.895 126.657 122.820 -0.096 0.000 2.586 181 A HA 0.495 4.815 4.320 0.000 0.000 0.320 181 A C 0.127 177.703 177.584 -0.013 0.000 1.281 181 A CA -0.928 51.109 52.037 -0.000 0.000 0.775 181 A CB 0.127 19.179 19.000 0.086 0.000 1.122 181 A HN 0.734 nan 8.150 nan 0.000 0.470 182 N N 0.652 119.351 118.700 -0.002 0.000 2.479 182 N HA 0.171 4.911 4.740 0.000 0.000 0.257 182 N C -0.267 175.254 175.510 0.018 0.000 1.232 182 N CA 0.063 53.112 53.050 -0.000 0.000 0.920 182 N CB 1.986 40.474 38.487 0.001 0.000 1.105 182 N HN 0.406 nan 8.380 nan 0.000 0.444 183 V N 2.023 121.946 119.914 0.016 0.000 2.539 183 V HA 0.312 4.432 4.120 0.000 0.000 0.292 183 V C -0.234 175.877 176.094 0.028 0.000 1.045 183 V CA -0.291 62.028 62.300 0.030 0.000 0.945 183 V CB 0.950 32.791 31.823 0.029 0.000 0.993 183 V HN 0.518 nan 8.190 nan 0.000 0.464 184 K N 3.173 123.594 120.400 0.035 0.000 2.316 184 K HA 0.600 4.920 4.320 0.000 0.000 0.234 184 K C -0.718 175.901 176.600 0.033 0.000 1.054 184 K CA -0.631 55.675 56.287 0.031 0.000 0.879 184 K CB 1.855 34.373 32.500 0.031 0.000 1.252 184 K HN 0.631 nan 8.250 nan 0.000 0.471 185 T N 1.293 115.867 114.554 0.032 0.000 3.060 185 T HA 0.459 4.809 4.350 0.000 0.000 0.367 185 T C 0.407 175.134 174.700 0.045 0.000 1.229 185 T CA -0.502 61.620 62.100 0.036 0.000 1.104 185 T CB -0.191 68.696 68.868 0.032 0.000 1.083 185 T HN 0.276 nan 8.240 nan 0.000 0.524 186 I N 2.804 123.402 120.570 0.046 0.000 2.496 186 I HA 0.585 4.755 4.170 0.000 0.000 0.285 186 I C 0.465 176.631 176.117 0.081 0.000 1.080 186 I CA -0.196 61.136 61.300 0.053 0.000 1.404 186 I CB 0.701 38.722 38.000 0.035 0.000 1.403 186 I HN 0.642 nan 8.210 nan 0.000 0.539 187 A N 5.228 128.117 122.820 0.115 0.000 2.547 187 A HA 0.590 4.910 4.320 0.000 0.000 0.298 187 A C -1.193 176.546 177.584 0.258 0.000 1.062 187 A CA -0.653 51.486 52.037 0.170 0.000 0.748 187 A CB 0.943 20.021 19.000 0.130 0.000 1.288 187 A HN 0.939 nan 8.150 nan 0.000 0.396 188 H N 0.624 119.768 119.070 0.123 0.000 2.768 188 H HA 0.879 5.435 4.556 0.000 0.000 0.371 188 H C -0.884 174.563 175.328 0.198 0.000 1.151 188 H CA -0.920 55.195 56.048 0.112 0.000 1.165 188 H CB 1.562 31.319 29.762 -0.008 0.000 1.722 188 H HN 0.993 nan 8.280 nan 0.000 0.543 189 W N 2.176 123.347 121.300 -0.215 0.000 2.962 189 W HA 0.678 5.338 4.660 0.000 0.000 0.341 189 W C -2.121 174.303 176.519 -0.158 0.000 1.155 189 W CA -1.366 55.834 57.345 -0.242 0.000 1.165 189 W CB 0.561 29.960 29.460 -0.103 0.000 1.435 189 W HN 0.494 nan 8.180 nan 0.000 0.546 190 V N 1.685 121.627 119.914 0.046 0.000 2.555 190 V HA 0.238 4.358 4.120 0.000 0.000 0.302 190 V C -0.176 176.034 176.094 0.193 0.000 1.038 190 V CA -0.698 61.597 62.300 -0.007 0.000 0.887 190 V CB 1.718 33.542 31.823 0.002 0.000 0.991 190 V HN 0.649 nan 8.190 nan 0.000 0.434 191 Q N 2.696 122.579 119.800 0.138 0.000 2.834 191 Q HA 0.582 4.922 4.340 0.000 0.000 0.271 191 Q C 0.127 176.201 176.000 0.123 0.000 1.196 191 Q CA -0.339 55.603 55.803 0.232 0.000 1.063 191 Q CB 0.776 29.693 28.738 0.298 0.000 1.265 191 Q HN 0.954 nan 8.270 nan 0.000 0.526 192 A N 1.237 124.120 122.820 0.105 0.000 2.346 192 A HA 0.438 4.758 4.320 0.000 0.000 0.252 192 A C 0.319 177.939 177.584 0.059 0.000 1.089 192 A CA -0.287 51.791 52.037 0.069 0.000 0.797 192 A CB 0.419 19.456 19.000 0.063 0.000 1.047 192 A HN 0.755 nan 8.150 nan 0.000 0.494 193 S N 0.190 115.912 115.700 0.037 0.000 2.576 193 S HA 0.106 4.576 4.470 0.000 0.000 0.272 193 S C 1.161 175.778 174.600 0.029 0.000 1.352 193 S CA 0.249 58.466 58.200 0.028 0.000 1.021 193 S CB 0.525 63.732 63.200 0.011 0.000 0.887 193 S HN 0.801 nan 8.310 nan 0.000 0.542 194 R N 0.577 121.093 120.500 0.026 0.000 2.081 194 R HA -0.163 4.177 4.340 0.000 0.000 0.235 194 R C 2.083 178.395 176.300 0.020 0.000 1.131 194 R CA 1.774 57.892 56.100 0.029 0.000 0.960 194 R CB -0.474 29.839 30.300 0.023 0.000 0.856 194 R HN 0.746 nan 8.270 nan 0.000 0.436 195 Q N -0.047 119.758 119.800 0.009 0.000 2.112 195 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 195 Q C 2.096 178.095 176.000 -0.002 0.000 0.987 195 Q CA 1.707 57.511 55.803 0.001 0.000 0.858 195 Q CB -0.437 28.297 28.738 -0.007 0.000 0.905 195 Q HN 0.158 nan 8.270 nan 0.000 0.420 196 V N 0.038 119.951 119.914 -0.002 0.000 2.278 196 V HA -0.326 3.794 4.120 0.000 0.000 0.251 196 V C 2.039 178.135 176.094 0.003 0.000 1.062 196 V CA 1.896 64.191 62.300 -0.008 0.000 1.038 196 V CB -0.455 31.369 31.823 0.001 0.000 0.646 196 V HN 0.432 nan 8.190 nan 0.000 0.447 197 M N -1.240 118.369 119.600 0.016 0.000 2.287 197 M HA -0.041 4.439 4.480 0.000 0.000 0.266 197 M C 2.006 178.316 176.300 0.017 0.000 1.079 197 M CA 1.260 56.572 55.300 0.021 0.000 1.146 197 M CB -1.211 31.406 32.600 0.029 0.000 1.374 197 M HN 0.368 nan 8.290 nan 0.000 0.435 198 D N 0.827 121.237 120.400 0.017 0.000 2.144 198 D HA -0.162 4.478 4.640 0.000 0.000 0.199 198 D C 1.371 177.676 176.300 0.009 0.000 0.984 198 D CA 1.216 55.225 54.000 0.015 0.000 0.834 198 D CB 0.144 40.954 40.800 0.017 0.000 0.955 198 D HN 0.357 nan 8.370 nan 0.000 0.465 199 D N 0.190 120.592 120.400 0.003 0.000 2.232 199 D HA 0.053 4.693 4.640 0.000 0.000 0.220 199 D C 0.958 177.258 176.300 -0.000 0.000 0.982 199 D CA 1.022 55.021 54.000 -0.002 0.000 0.892 199 D CB -0.139 40.655 40.800 -0.010 0.000 1.040 199 D HN 0.039 nan 8.370 nan 0.000 0.463 200 A N 1.469 124.287 122.820 -0.003 0.000 2.511 200 A HA -0.164 4.156 4.320 0.000 0.000 0.297 200 A C -1.526 176.061 177.584 0.005 0.000 1.476 200 A CA 0.522 52.561 52.037 0.003 0.000 0.757 200 A CB -1.666 17.342 19.000 0.014 0.000 1.072 200 A HN 0.224 nan 8.150 nan 0.000 0.413 201 P HA -0.022 nan 4.420 nan 0.000 0.218 201 P C 1.006 178.313 177.300 0.012 0.000 1.152 201 P CA 1.906 65.007 63.100 0.002 0.000 0.826 201 P CB 0.032 31.729 31.700 -0.006 0.000 0.790 202 M N -5.461 114.146 119.600 0.013 0.000 2.096 202 M HA 0.244 4.724 4.480 0.000 0.000 0.422 202 M C 0.764 177.102 176.300 0.062 0.000 0.886 202 M CA 0.224 55.549 55.300 0.041 0.000 1.103 202 M CB -0.951 31.675 32.600 0.043 0.000 2.239 202 M HN -0.249 nan 8.290 nan 0.000 0.758 203 L N 1.389 122.610 121.223 -0.003 0.000 2.465 203 L HA 0.200 4.540 4.340 0.000 0.000 0.224 203 L C 2.179 179.084 176.870 0.058 0.000 1.145 203 L CA 1.940 56.742 54.840 -0.064 0.000 0.834 203 L CB -0.716 41.256 42.059 -0.145 0.000 0.944 203 L HN 0.711 nan 8.230 nan 0.000 0.451 204 Q N -1.159 118.681 119.800 0.065 0.000 2.008 204 Q HA -0.115 4.225 4.340 0.000 0.000 0.196 204 Q C 2.052 178.115 176.000 0.105 0.000 0.973 204 Q CA 1.602 57.450 55.803 0.075 0.000 0.826 204 Q CB 0.043 28.810 28.738 0.048 0.000 0.894 204 Q HN 0.530 nan 8.270 nan 0.000 0.439 205 S N 0.162 115.922 115.700 0.100 0.000 2.400 205 S HA -0.195 4.275 4.470 0.000 0.000 0.232 205 S C 1.480 176.155 174.600 0.125 0.000 1.025 205 S CA 1.210 59.465 58.200 0.092 0.000 0.993 205 S CB -0.531 62.713 63.200 0.073 0.000 0.808 205 S HN 0.453 nan 8.310 nan 0.000 0.478 206 Y N 2.133 122.443 120.300 0.015 0.000 2.030 206 Y HA -0.210 4.340 4.550 0.000 0.000 0.274 206 Y C 1.976 177.890 175.900 0.024 0.000 1.153 206 Y CA 1.727 59.836 58.100 0.015 0.000 1.115 206 Y CB -0.365 38.104 38.460 0.014 0.000 0.969 206 Y HN 0.175 nan 8.280 nan 0.000 0.488 207 I N 0.177 120.924 120.570 0.294 0.000 2.546 207 I HA -0.282 3.888 4.170 0.000 0.000 0.255 207 I C 1.808 177.984 176.117 0.098 0.000 1.163 207 I CA 0.945 62.355 61.300 0.183 0.000 1.457 207 I CB -0.524 37.580 38.000 0.174 0.000 1.092 207 I HN 0.336 nan 8.210 nan 0.000 0.434 208 N N 1.223 119.975 118.700 0.088 0.000 2.289 208 N HA -0.133 4.607 4.740 0.000 0.000 0.184 208 N C 1.311 176.853 175.510 0.053 0.000 1.016 208 N CA 1.056 54.144 53.050 0.064 0.000 0.872 208 N CB -0.286 38.235 38.487 0.056 0.000 0.973 208 N HN 0.417 nan 8.380 nan 0.000 0.433 209 N N 0.214 118.933 118.700 0.031 0.000 2.353 209 N HA 0.019 4.759 4.740 0.000 0.000 0.185 209 N C 1.330 176.858 175.510 0.030 0.000 1.098 209 N CA 0.167 53.224 53.050 0.012 0.000 0.872 209 N CB 0.420 38.883 38.487 -0.039 0.000 0.970 209 N HN 0.074 nan 8.380 nan 0.000 0.467 210 R N 0.201 120.729 120.500 0.046 0.000 2.237 210 R HA 0.268 4.608 4.340 0.000 0.000 0.195 210 R C 1.694 178.114 176.300 0.201 0.000 0.956 210 R CA 0.224 56.386 56.100 0.104 0.000 1.029 210 R CB -0.059 30.274 30.300 0.054 0.000 0.972 210 R HN 0.045 nan 8.270 nan 0.000 0.493 211 L N -0.303 121.015 121.223 0.158 0.000 2.202 211 L HA 0.057 4.397 4.340 0.000 0.000 0.205 211 L C 1.664 178.678 176.870 0.240 0.000 1.083 211 L CA 1.087 56.045 54.840 0.195 0.000 0.790 211 L CB -0.576 41.514 42.059 0.053 0.000 0.942 211 L HN 0.218 nan 8.230 nan 0.000 0.452 212 M N -1.463 118.233 119.600 0.159 0.000 2.279 212 M HA -0.226 4.254 4.480 0.000 0.000 0.264 212 M C 2.228 178.615 176.300 0.144 0.000 1.062 212 M CA 1.450 56.827 55.300 0.128 0.000 1.099 212 M CB -1.136 31.520 32.600 0.094 0.000 1.394 212 M HN 0.197 nan 8.290 nan 0.000 0.426 213 Y N 0.763 121.087 120.300 0.041 0.000 2.231 213 Y HA 0.138 4.688 4.550 0.000 0.000 0.294 213 Y C 2.315 178.204 175.900 -0.019 0.000 1.120 213 Y CA 1.564 59.666 58.100 0.003 0.000 1.141 213 Y CB -0.796 37.657 38.460 -0.012 0.000 1.022 213 Y HN 0.168 nan 8.280 nan 0.000 0.523 214 G N 0.538 109.249 108.800 -0.148 0.000 2.422 214 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 214 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 214 G C 1.636 176.197 174.900 -0.565 0.000 1.140 214 G CA 0.934 45.761 45.100 -0.454 0.000 0.775 214 G HN 0.488 nan 8.290 nan 0.000 0.545 215 L N 0.619 121.738 121.223 -0.173 0.000 2.217 215 L HA 0.265 4.605 4.340 0.000 0.000 0.211 215 L C 2.901 179.699 176.870 -0.119 0.000 1.107 215 L CA 1.632 56.430 54.840 -0.069 0.000 0.783 215 L CB -0.108 42.024 42.059 0.121 0.000 0.919 215 L HN 0.189 nan 8.230 nan 0.000 0.442 216 A N -0.594 122.139 122.820 -0.145 0.000 2.016 216 A HA -0.025 4.295 4.320 0.000 0.000 0.217 216 A C 2.142 179.609 177.584 -0.196 0.000 1.162 216 A CA 1.149 53.107 52.037 -0.132 0.000 0.662 216 A CB -0.564 18.384 19.000 -0.086 0.000 0.812 216 A HN 0.482 nan 8.150 nan 0.000 0.450 217 L N -0.749 120.284 121.223 -0.316 0.000 2.044 217 L HA -0.115 4.225 4.340 0.000 0.000 0.205 217 L C 2.350 179.093 176.870 -0.211 0.000 1.075 217 L CA 1.048 55.707 54.840 -0.303 0.000 0.747 217 L CB -0.278 41.530 42.059 -0.418 0.000 0.903 217 L HN 0.172 nan 8.230 nan 0.000 0.435 218 K N 0.013 120.282 120.400 -0.218 0.000 2.217 218 K HA -0.166 4.154 4.320 0.000 0.000 0.202 218 K C 1.828 178.371 176.600 -0.094 0.000 1.051 218 K CA 0.916 57.115 56.287 -0.147 0.000 0.952 218 K CB -0.120 32.292 32.500 -0.146 0.000 0.736 218 K HN 0.393 nan 8.250 nan 0.000 0.453 219 E N 1.469 121.612 120.200 -0.094 0.000 2.072 219 E HA -0.201 4.149 4.350 0.000 0.000 0.191 219 E C 1.843 178.405 176.600 -0.062 0.000 0.985 219 E CA 1.026 57.390 56.400 -0.060 0.000 0.801 219 E CB 0.080 29.747 29.700 -0.054 0.000 0.750 219 E HN 0.331 nan 8.360 nan 0.000 0.452 220 E N -0.699 119.450 120.200 -0.085 0.000 2.268 220 E HA -0.105 4.245 4.350 0.000 0.000 0.195 220 E C 1.792 178.350 176.600 -0.070 0.000 0.995 220 E CA 0.946 57.296 56.400 -0.082 0.000 0.836 220 E CB -0.108 29.532 29.700 -0.100 0.000 0.763 220 E HN 0.383 nan 8.360 nan 0.000 0.491 221 G N -0.036 108.722 108.800 -0.070 0.000 2.453 221 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 221 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 221 G C 1.485 176.366 174.900 -0.032 0.000 1.147 221 G CA 0.018 45.086 45.100 -0.054 0.000 0.802 221 G HN 0.124 nan 8.290 nan 0.000 0.535 222 Q N 0.030 119.815 119.800 -0.026 0.000 2.212 222 Q HA 0.202 4.542 4.340 0.000 0.000 0.199 222 Q C 2.603 178.612 176.000 0.015 0.000 0.950 222 Q CA 0.340 56.141 55.803 -0.003 0.000 0.863 222 Q CB -0.090 28.649 28.738 0.001 0.000 0.944 222 Q HN 0.462 nan 8.270 nan 0.000 0.465 223 L N -0.146 121.078 121.223 0.002 0.000 2.291 223 L HA -0.113 4.227 4.340 0.000 0.000 0.214 223 L C 1.919 178.810 176.870 0.035 0.000 1.120 223 L CA 0.506 55.355 54.840 0.015 0.000 0.799 223 L CB -0.112 41.932 42.059 -0.025 0.000 0.925 223 L HN 0.156 nan 8.230 nan 0.000 0.446 224 L N -0.965 120.264 121.223 0.009 0.000 2.924 224 L HA 0.189 4.529 4.340 0.000 0.000 0.172 224 L C 1.395 178.272 176.870 0.012 0.000 1.292 224 L CA 0.994 55.842 54.840 0.013 0.000 0.870 224 L CB -0.263 41.781 42.059 -0.025 0.000 1.305 224 L HN 0.040 nan 8.230 nan 0.000 0.535 225 N N 1.207 119.904 118.700 -0.005 0.000 2.416 225 N HA 0.084 4.824 4.740 0.000 0.000 0.215 225 N C 0.202 175.708 175.510 -0.007 0.000 1.208 225 N CA 0.591 53.636 53.050 -0.008 0.000 0.834 225 N CB -0.369 38.111 38.487 -0.013 0.000 1.072 225 N HN 0.429 nan 8.380 nan 0.000 0.472 226 G N 0.926 109.727 108.800 0.002 0.000 2.255 226 G HA2 -0.139 3.821 3.960 0.000 0.000 0.267 226 G HA3 -0.139 3.821 3.960 0.000 0.000 0.267 226 G C 0.994 175.890 174.900 -0.006 0.000 1.177 226 G CA -0.239 44.864 45.100 0.005 0.000 1.027 226 G HN 0.141 nan 8.290 nan 0.000 0.437 227 D N 2.887 123.283 120.400 -0.006 0.000 2.172 227 D HA -0.164 4.476 4.640 0.000 0.000 0.196 227 D C 2.293 178.585 176.300 -0.014 0.000 0.999 227 D CA 2.054 56.048 54.000 -0.010 0.000 0.856 227 D CB -0.228 40.569 40.800 -0.005 0.000 0.934 227 D HN 0.851 nan 8.370 nan 0.000 0.453 228 G N -0.382 108.413 108.800 -0.008 0.000 2.212 228 G HA2 -0.355 3.605 3.960 0.000 0.000 0.266 228 G HA3 -0.355 3.605 3.960 0.000 0.000 0.266 228 G C 0.841 175.737 174.900 -0.007 0.000 0.978 228 G CA 1.506 46.599 45.100 -0.011 0.000 0.632 228 G HN 0.601 nan 8.290 nan 0.000 0.537 229 T N -0.348 114.203 114.554 -0.005 0.000 5.825 229 T HA 0.415 4.765 4.350 0.000 0.000 0.383 229 T C 2.396 177.097 174.700 0.002 0.000 0.920 229 T CA 1.781 63.880 62.100 -0.002 0.000 0.947 229 T CB -0.785 68.082 68.868 -0.001 0.000 1.292 229 T HN 1.163 nan 8.240 nan 0.000 0.356 230 G N 0.478 109.280 108.800 0.004 0.000 2.941 230 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 230 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 230 G C 1.041 175.946 174.900 0.009 0.000 1.403 230 G CA 1.333 46.437 45.100 0.006 0.000 0.805 230 G HN 0.772 nan 8.290 nan 0.000 0.689 231 D N 0.632 121.040 120.400 0.012 0.000 2.360 231 D HA 0.058 4.698 4.640 0.000 0.000 0.210 231 D C 0.508 176.818 176.300 0.018 0.000 1.047 231 D CA -0.210 53.799 54.000 0.016 0.000 0.854 231 D CB 0.045 40.856 40.800 0.019 0.000 0.936 231 D HN 0.206 nan 8.370 nan 0.000 0.514 232 N N 1.355 120.063 118.700 0.015 0.000 2.381 232 N HA 0.044 4.784 4.740 0.000 0.000 0.241 232 N C 0.622 176.145 175.510 0.021 0.000 1.279 232 N CA 0.178 53.237 53.050 0.015 0.000 0.896 232 N CB 1.512 40.004 38.487 0.009 0.000 1.118 232 N HN 0.076 nan 8.380 nan 0.000 0.438 233 L N 0.621 121.861 121.223 0.028 0.000 2.479 233 L HA 0.118 4.458 4.340 0.000 0.000 0.248 233 L C 1.079 177.976 176.870 0.045 0.000 1.205 233 L CA -0.068 54.799 54.840 0.046 0.000 0.817 233 L CB 0.337 42.429 42.059 0.055 0.000 1.162 233 L HN 0.445 nan 8.230 nan 0.000 0.486 234 E N 0.113 120.356 120.200 0.072 0.000 2.055 234 E HA 0.269 4.619 4.350 0.000 0.000 0.274 234 E C -0.355 176.288 176.600 0.071 0.000 0.949 234 E CA -0.452 55.962 56.400 0.024 0.000 0.775 234 E CB 1.170 30.865 29.700 -0.009 0.000 1.097 234 E HN 0.672 nan 8.360 nan 0.000 0.404 235 G N 3.194 112.008 108.800 0.023 0.000 2.507 235 G HA2 0.136 4.096 3.960 0.000 0.000 0.271 235 G HA3 0.136 4.096 3.960 0.000 0.000 0.271 235 G C 1.118 176.035 174.900 0.028 0.000 1.189 235 G CA -0.491 44.652 45.100 0.072 0.000 0.859 235 G HN 0.644 nan 8.290 nan 0.000 0.542 236 L N 0.791 122.124 121.223 0.184 0.000 2.030 236 L HA -0.286 4.054 4.340 0.000 0.000 0.222 236 L C 2.617 179.508 176.870 0.036 0.000 1.082 236 L CA 1.565 56.521 54.840 0.194 0.000 0.785 236 L CB -0.315 41.886 42.059 0.236 0.000 0.895 236 L HN 0.503 nan 8.230 nan 0.000 0.439 237 N N -0.116 118.594 118.700 0.017 0.000 2.364 237 N HA -0.194 4.546 4.740 0.000 0.000 0.183 237 N C 1.807 177.283 175.510 -0.056 0.000 1.022 237 N CA 1.215 54.252 53.050 -0.022 0.000 0.883 237 N CB -0.121 38.356 38.487 -0.017 0.000 0.965 237 N HN 0.329 nan 8.380 nan 0.000 0.438 238 K N 0.884 121.236 120.400 -0.080 0.000 2.098 238 K HA 0.089 4.409 4.320 0.000 0.000 0.203 238 K C 1.773 178.296 176.600 -0.128 0.000 1.051 238 K CA 0.527 56.758 56.287 -0.093 0.000 0.957 238 K CB -0.112 32.333 32.500 -0.092 0.000 0.738 238 K HN -0.156 nan 8.250 nan 0.000 0.447 239 V N 1.756 121.542 119.914 -0.213 0.000 2.307 239 V HA 0.003 4.123 4.120 0.000 0.000 0.245 239 V C 1.234 177.250 176.094 -0.131 0.000 1.045 239 V CA 0.948 63.106 62.300 -0.236 0.000 1.024 239 V CB -1.071 30.464 31.823 -0.480 0.000 0.651 239 V HN 0.453 nan 8.190 nan 0.000 0.449 240 A N 0.821 123.579 122.820 -0.104 0.000 2.632 240 A HA 0.117 4.437 4.320 0.000 0.000 0.229 240 A C 0.678 178.221 177.584 -0.069 0.000 1.047 240 A CA 0.729 52.721 52.037 -0.075 0.000 0.754 240 A CB -0.375 18.586 19.000 -0.066 0.000 0.969 240 A HN 0.486 nan 8.150 nan 0.000 0.509 241 T N 2.064 116.581 114.554 -0.062 0.000 2.817 241 T HA 0.520 4.870 4.350 0.000 0.000 0.293 241 T C 0.626 175.299 174.700 -0.046 0.000 0.964 241 T CA 0.275 62.343 62.100 -0.052 0.000 1.085 241 T CB 1.157 69.995 68.868 -0.050 0.000 0.921 241 T HN 1.195 nan 8.240 nan 0.000 0.502 242 A N 2.953 125.751 122.820 -0.037 0.000 2.498 242 A HA 0.276 4.596 4.320 0.000 0.000 0.239 242 A C -0.044 177.551 177.584 0.019 0.000 1.068 242 A CA -0.376 51.652 52.037 -0.016 0.000 0.766 242 A CB -0.319 18.673 19.000 -0.013 0.000 1.003 242 A HN 0.819 nan 8.150 nan 0.000 0.497 243 Y N 1.592 121.839 120.300 -0.088 0.000 2.702 243 Y HA 0.074 4.624 4.550 0.000 0.000 0.336 243 Y C 0.529 176.425 175.900 -0.006 0.000 1.235 243 Y CA 0.289 58.367 58.100 -0.037 0.000 1.492 243 Y CB 0.459 38.915 38.460 -0.006 0.000 1.308 243 Y HN 0.697 nan 8.280 nan 0.000 0.589 244 D N 4.354 124.351 120.400 -0.672 0.000 2.374 244 D HA 0.042 4.682 4.640 0.000 0.000 0.240 244 D C 0.695 176.601 176.300 -0.657 0.000 1.229 244 D CA 0.235 53.920 54.000 -0.524 0.000 0.895 244 D CB 0.865 41.438 40.800 -0.378 0.000 1.046 244 D HN 0.797 nan 8.370 nan 0.000 0.498 245 T N 1.060 115.440 114.554 -0.290 0.000 2.897 245 T HA -0.179 4.171 4.350 0.000 0.000 0.271 245 T C 1.878 176.505 174.700 -0.122 0.000 1.084 245 T CA 1.463 63.495 62.100 -0.114 0.000 1.123 245 T CB -0.043 68.821 68.868 -0.007 0.000 0.865 245 T HN 0.485 nan 8.240 nan 0.000 0.496 246 S N 1.279 116.883 115.700 -0.161 0.000 2.515 246 S HA 0.103 4.573 4.470 0.000 0.000 0.231 246 S C 1.864 176.369 174.600 -0.158 0.000 0.987 246 S CA 0.308 58.434 58.200 -0.123 0.000 0.936 246 S CB -0.650 62.489 63.200 -0.101 0.000 0.766 246 S HN 0.491 nan 8.310 nan 0.000 0.528 247 L N 0.894 121.965 121.223 -0.252 0.000 2.341 247 L HA 0.116 4.456 4.340 0.000 0.000 0.214 247 L C 0.458 177.035 176.870 -0.489 0.000 1.115 247 L CA 0.041 54.660 54.840 -0.368 0.000 0.820 247 L CB -0.725 41.088 42.059 -0.411 0.000 0.944 247 L HN 0.265 nan 8.230 nan 0.000 0.452 248 N N 1.442 120.021 118.700 -0.201 0.000 2.454 248 N HA 0.294 5.034 4.740 0.000 0.000 0.254 248 N C -0.196 175.312 175.510 -0.002 0.000 1.228 248 N CA 0.387 53.434 53.050 -0.004 0.000 0.900 248 N CB 1.171 39.730 38.487 0.119 0.000 1.089 248 N HN 0.091 nan 8.380 nan 0.000 0.449 249 A N 0.736 123.607 122.820 0.085 0.000 2.454 249 A HA 0.501 4.821 4.320 0.000 0.000 0.302 249 A C -0.291 177.341 177.584 0.081 0.000 1.079 249 A CA -0.831 51.245 52.037 0.066 0.000 0.731 249 A CB 0.600 19.642 19.000 0.071 0.000 1.299 249 A HN 0.519 nan 8.150 nan 0.000 0.413 250 T N 1.322 115.909 114.554 0.055 0.000 2.656 250 T HA 0.344 4.694 4.350 0.000 0.000 0.258 250 T C 1.287 176.023 174.700 0.061 0.000 1.020 250 T CA 1.568 63.699 62.100 0.051 0.000 1.191 250 T CB -0.451 68.439 68.868 0.037 0.000 1.004 250 T HN 2.336 nan 8.240 nan 0.000 0.498 251 G N 2.842 111.680 108.800 0.064 0.000 2.171 251 G HA2 -0.188 3.772 3.960 0.000 0.000 0.238 251 G HA3 -0.188 3.772 3.960 0.000 0.000 0.238 251 G C -0.303 174.646 174.900 0.083 0.000 1.039 251 G CA -0.419 44.720 45.100 0.065 0.000 0.759 251 G HN 0.770 nan 8.290 nan 0.000 0.501 252 D N 0.791 121.255 120.400 0.108 0.000 2.255 252 D HA 0.518 5.159 4.640 0.000 0.000 0.249 252 D C 1.333 177.695 176.300 0.104 0.000 1.078 252 D CA 0.813 54.890 54.000 0.128 0.000 0.896 252 D CB 1.335 42.259 40.800 0.206 0.000 1.194 252 D HN 0.428 nan 8.370 nan 0.000 0.429 253 T N -0.963 113.649 114.554 0.098 0.000 2.847 253 T HA 0.258 4.608 4.350 0.000 0.000 0.279 253 T C 1.394 176.152 174.700 0.097 0.000 0.984 253 T CA -0.594 61.565 62.100 0.097 0.000 0.988 253 T CB 1.312 70.248 68.868 0.114 0.000 1.040 253 T HN 0.263 nan 8.240 nan 0.000 0.528 254 R N 0.659 121.230 120.500 0.120 0.000 2.103 254 R HA -0.124 4.216 4.340 0.000 0.000 0.242 254 R C 2.784 179.130 176.300 0.076 0.000 1.142 254 R CA 1.467 57.676 56.100 0.182 0.000 0.960 254 R CB -1.150 29.298 30.300 0.246 0.000 0.858 254 R HN 0.835 nan 8.270 nan 0.000 0.439 255 A N 1.790 124.666 122.820 0.094 0.000 1.873 255 A HA -0.261 4.059 4.320 0.000 0.000 0.218 255 A C 1.737 179.311 177.584 -0.016 0.000 1.193 255 A CA 2.028 54.106 52.037 0.069 0.000 0.629 255 A CB -0.621 18.569 19.000 0.317 0.000 0.826 255 A HN 0.240 nan 8.150 nan 0.000 0.447 256 D N -0.109 120.320 120.400 0.048 0.000 2.133 256 D HA -0.177 4.463 4.640 0.000 0.000 0.195 256 D C 1.925 178.047 176.300 -0.297 0.000 0.997 256 D CA 1.583 55.540 54.000 -0.072 0.000 0.840 256 D CB -0.336 40.446 40.800 -0.029 0.000 0.947 256 D HN 0.565 nan 8.370 nan 0.000 0.452 257 I N 0.719 121.201 120.570 -0.147 0.000 2.099 257 I HA -0.280 3.890 4.170 0.000 0.000 0.239 257 I C 2.404 178.392 176.117 -0.215 0.000 1.066 257 I CA 0.915 62.137 61.300 -0.131 0.000 1.324 257 I CB -0.317 37.425 38.000 -0.429 0.000 1.037 257 I HN -0.053 nan 8.210 nan 0.000 0.401 258 I N 1.048 121.405 120.570 -0.355 0.000 2.335 258 I HA -0.291 3.879 4.170 0.000 0.000 0.251 258 I C 2.718 178.788 176.117 -0.078 0.000 1.129 258 I CA 1.407 62.554 61.300 -0.256 0.000 1.402 258 I CB -0.637 37.186 38.000 -0.296 0.000 1.069 258 I HN 0.191 nan 8.210 nan 0.000 0.424 259 A N 0.452 123.231 122.820 -0.070 0.000 1.845 259 A HA -0.237 4.083 4.320 0.000 0.000 0.215 259 A C 2.267 180.047 177.584 0.325 0.000 1.195 259 A CA 1.749 53.953 52.037 0.278 0.000 0.616 259 A CB -0.967 18.334 19.000 0.502 0.000 0.832 259 A HN 0.410 nan 8.150 nan 0.000 0.443 260 H N -0.015 119.255 119.070 0.333 0.000 2.321 260 H HA -0.174 4.382 4.556 0.000 0.000 0.295 260 H C 2.559 178.172 175.328 0.475 0.000 1.102 260 H CA 1.641 57.929 56.048 0.399 0.000 1.266 260 H CB -1.016 29.005 29.762 0.432 0.000 1.363 260 H HN 0.519 nan 8.280 nan 0.000 0.492 261 A N 1.267 124.450 122.820 0.605 0.000 1.892 261 A HA -0.165 4.155 4.320 0.000 0.000 0.218 261 A C 2.746 180.527 177.584 0.329 0.000 1.188 261 A CA 1.778 54.121 52.037 0.509 0.000 0.631 261 A CB -0.999 18.260 19.000 0.432 0.000 0.822 261 A HN 0.362 nan 8.150 nan 0.000 0.447 262 I N -1.731 119.017 120.570 0.297 0.000 2.423 262 I HA -0.287 3.883 4.170 0.000 0.000 0.254 262 I C 2.455 178.739 176.117 0.278 0.000 1.151 262 I CA 1.808 63.265 61.300 0.261 0.000 1.421 262 I CB -0.415 37.769 38.000 0.307 0.000 1.079 262 I HN 0.604 nan 8.210 nan 0.000 0.431 263 Y N 1.620 122.056 120.300 0.225 0.000 2.153 263 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 263 Y C 2.627 178.610 175.900 0.138 0.000 1.127 263 Y CA 1.542 59.749 58.100 0.179 0.000 1.131 263 Y CB -0.708 37.868 38.460 0.193 0.000 0.995 263 Y HN 0.086 nan 8.280 nan 0.000 0.505 264 Q N -0.216 119.498 119.800 -0.144 0.000 2.344 264 Q HA -0.195 4.145 4.340 0.000 0.000 0.212 264 Q C 1.989 177.859 176.000 -0.217 0.000 0.991 264 Q CA 1.968 57.604 55.803 -0.278 0.000 0.897 264 Q CB -0.176 28.545 28.738 -0.028 0.000 0.915 264 Q HN 0.489 nan 8.270 nan 0.000 0.438 265 V N -0.316 119.541 119.914 -0.094 0.000 2.667 265 V HA -0.198 3.922 4.120 0.000 0.000 0.252 265 V C 2.058 178.129 176.094 -0.039 0.000 1.065 265 V CA 1.963 64.238 62.300 -0.041 0.000 1.083 265 V CB -0.556 31.274 31.823 0.012 0.000 0.692 265 V HN 0.408 nan 8.190 nan 0.000 0.468 266 T N -0.222 114.263 114.554 -0.114 0.000 2.867 266 T HA -0.165 4.185 4.350 0.000 0.000 0.268 266 T C 1.649 176.281 174.700 -0.114 0.000 1.057 266 T CA 1.192 63.246 62.100 -0.075 0.000 1.136 266 T CB -0.244 68.608 68.868 -0.028 0.000 0.874 266 T HN 0.592 nan 8.240 nan 0.000 0.466 267 E N 1.296 121.337 120.200 -0.265 0.000 2.463 267 E HA -0.083 4.267 4.350 0.000 0.000 0.201 267 E C 2.239 178.812 176.600 -0.045 0.000 1.045 267 E CA 0.988 57.276 56.400 -0.186 0.000 0.872 267 E CB -0.075 29.463 29.700 -0.271 0.000 0.797 267 E HN 0.580 nan 8.360 nan 0.000 0.538 268 S N -0.031 115.691 115.700 0.036 0.000 2.486 268 S HA -0.032 4.438 4.470 0.000 0.000 0.220 268 S C 0.796 175.559 174.600 0.271 0.000 1.011 268 S CA 0.459 58.775 58.200 0.194 0.000 0.921 268 S CB 0.419 63.745 63.200 0.211 0.000 0.785 268 S HN 0.128 nan 8.310 nan 0.000 0.517 269 E N -1.044 119.234 120.200 0.129 0.000 3.715 269 E HA -0.068 4.282 4.350 0.000 0.000 0.332 269 E C -1.222 175.206 176.600 -0.287 0.000 0.804 269 E CA 0.358 56.726 56.400 -0.054 0.000 1.253 269 E CB -2.000 27.640 29.700 -0.102 0.000 1.629 269 E HN 0.640 nan 8.360 nan 0.000 0.399 270 F N -0.640 119.315 119.950 0.009 0.000 2.593 270 F HA 0.625 5.152 4.527 0.000 0.000 0.320 270 F C 0.793 176.596 175.800 0.005 0.000 1.060 270 F CA -0.749 57.254 58.000 0.005 0.000 0.940 270 F CB 1.942 40.937 39.000 -0.009 0.000 1.268 270 F HN -0.230 nan 8.300 nan 0.000 0.475 271 S N 0.995 116.819 115.700 0.207 0.000 2.562 271 S HA 0.652 5.122 4.470 0.000 0.000 0.275 271 S C -0.031 174.641 174.600 0.119 0.000 1.281 271 S CA -0.764 57.517 58.200 0.136 0.000 1.045 271 S CB 1.249 64.514 63.200 0.109 0.000 0.962 271 S HN 0.747 nan 8.310 nan 0.000 0.503 272 A N 1.640 124.521 122.820 0.102 0.000 2.386 272 A HA 0.423 4.743 4.320 0.000 0.000 0.248 272 A C 1.282 178.924 177.584 0.097 0.000 1.082 272 A CA -0.156 51.927 52.037 0.075 0.000 0.789 272 A CB 0.296 19.360 19.000 0.105 0.000 1.025 272 A HN 0.792 nan 8.150 nan 0.000 0.490 273 S N 0.718 116.483 115.700 0.108 0.000 2.502 273 S HA 0.471 4.941 4.470 0.000 0.000 0.228 273 S C 0.757 175.471 174.600 0.189 0.000 1.061 273 S CA 1.061 59.361 58.200 0.166 0.000 0.935 273 S CB -0.071 63.268 63.200 0.231 0.000 0.809 273 S HN 1.910 nan 8.310 nan 0.000 0.510 274 G N 0.171 109.133 108.800 0.269 0.000 2.506 274 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 274 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 274 G C -1.956 173.065 174.900 0.201 0.000 1.425 274 G CA -0.849 44.353 45.100 0.169 0.000 0.788 274 G HN 0.286 nan 8.290 nan 0.000 0.490 275 I N 0.525 121.117 120.570 0.036 0.000 2.406 275 I HA 0.414 4.584 4.170 0.000 0.000 0.290 275 I C -0.442 175.637 176.117 -0.065 0.000 0.999 275 I CA -1.075 60.241 61.300 0.026 0.000 1.124 275 I CB 2.163 40.128 38.000 -0.059 0.000 1.289 275 I HN 0.110 nan 8.210 nan 0.000 0.441 276 V N 7.624 127.539 119.914 0.002 0.000 2.259 276 V HA 0.393 4.513 4.120 0.000 0.000 0.267 276 V C 0.170 176.280 176.094 0.027 0.000 1.051 276 V CA -0.227 62.035 62.300 -0.064 0.000 0.830 276 V CB 0.617 32.370 31.823 -0.117 0.000 1.080 276 V HN 0.515 nan 8.190 nan 0.000 0.467 277 L N 2.895 124.117 121.223 -0.002 0.000 2.335 277 L HA 0.614 4.954 4.340 0.000 0.000 0.268 277 L C 0.472 177.375 176.870 0.055 0.000 1.016 277 L CA -0.723 54.167 54.840 0.084 0.000 0.805 277 L CB 1.248 43.370 42.059 0.106 0.000 1.311 277 L HN 0.443 nan 8.230 nan 0.000 0.456 278 N N 0.780 119.525 118.700 0.076 0.000 2.472 278 N HA 0.158 4.898 4.740 0.000 0.000 0.277 278 N C -2.075 173.495 175.510 0.100 0.000 1.081 278 N CA -1.617 51.467 53.050 0.057 0.000 0.973 278 N CB 1.899 40.409 38.487 0.038 0.000 1.105 278 N HN 0.219 nan 8.380 nan 0.000 0.470 279 P HA -0.216 nan 4.420 nan 0.000 0.220 279 P C 1.114 178.532 177.300 0.198 0.000 1.155 279 P CA 1.687 64.906 63.100 0.199 0.000 0.880 279 P CB 0.269 32.057 31.700 0.145 0.000 0.790 280 R N -0.863 119.696 120.500 0.098 0.000 2.057 280 R HA -0.100 4.240 4.340 0.000 0.000 0.229 280 R C 1.937 178.262 176.300 0.041 0.000 1.136 280 R CA 1.568 57.706 56.100 0.064 0.000 0.952 280 R CB -0.859 29.450 30.300 0.015 0.000 0.848 280 R HN 0.260 nan 8.270 nan 0.000 0.430 281 D N -0.012 120.378 120.400 -0.017 0.000 2.117 281 D HA -0.252 4.388 4.640 0.000 0.000 0.197 281 D C 1.579 177.834 176.300 -0.076 0.000 0.987 281 D CA 0.866 54.780 54.000 -0.142 0.000 0.829 281 D CB -0.419 40.224 40.800 -0.263 0.000 0.961 281 D HN 0.428 nan 8.370 nan 0.000 0.460 282 W N 1.600 122.829 121.300 -0.119 0.000 2.363 282 W HA -0.198 4.462 4.660 0.000 0.000 0.296 282 W C 0.685 177.153 176.519 -0.085 0.000 1.212 282 W CA 0.765 58.038 57.345 -0.120 0.000 1.260 282 W CB -0.161 29.276 29.460 -0.039 0.000 1.131 282 W HN 0.035 nan 8.180 nan 0.000 0.530 283 H N 1.403 120.316 119.070 -0.262 0.000 2.855 283 H HA 0.142 4.698 4.556 0.000 0.000 0.238 283 H C 0.235 175.399 175.328 -0.274 0.000 1.847 283 H CA 0.830 56.670 56.048 -0.346 0.000 1.368 283 H CB -0.642 29.017 29.762 -0.171 0.000 1.758 283 H HN 0.005 nan 8.280 nan 0.000 0.546 284 N N 1.690 120.100 118.700 -0.484 0.000 2.408 284 N HA -0.078 4.662 4.740 0.000 0.000 0.332 284 N C 0.900 176.211 175.510 -0.332 0.000 0.852 284 N CA 0.544 53.385 53.050 -0.348 0.000 0.870 284 N CB -0.084 38.269 38.487 -0.224 0.000 2.360 284 N HN 0.391 nan 8.380 nan 0.000 1.062 285 I N 0.942 121.241 120.570 -0.452 0.000 2.556 285 I HA 0.126 4.296 4.170 0.000 0.000 0.251 285 I C 2.338 177.969 176.117 -0.809 0.000 1.105 285 I CA 1.059 62.075 61.300 -0.473 0.000 1.436 285 I CB -0.090 37.662 38.000 -0.413 0.000 1.139 285 I HN 0.056 nan 8.210 nan 0.000 0.438 286 A N 1.393 123.403 122.820 -1.350 0.000 1.877 286 A HA -0.107 4.213 4.320 0.000 0.000 0.216 286 A C 2.054 179.386 177.584 -0.420 0.000 1.186 286 A CA 1.288 52.524 52.037 -1.336 0.000 0.620 286 A CB -0.930 17.021 19.000 -1.749 0.000 0.822 286 A HN 0.413 nan 8.150 nan 0.000 0.443 287 L N -0.123 120.878 121.223 -0.370 0.000 2.693 287 L HA 0.179 4.519 4.340 0.000 0.000 0.242 287 L C 0.241 177.224 176.870 0.188 0.000 1.157 287 L CA -0.280 54.573 54.840 0.021 0.000 0.929 287 L CB -0.742 41.179 42.059 -0.229 0.000 1.103 287 L HN 0.297 nan 8.230 nan 0.000 0.430 288 L N 1.399 122.741 121.223 0.198 0.000 2.319 288 L HA 0.212 4.552 4.340 0.000 0.000 0.280 288 L C 0.096 177.130 176.870 0.274 0.000 1.099 288 L CA 0.053 55.015 54.840 0.202 0.000 0.828 288 L CB 0.831 43.043 42.059 0.255 0.000 1.150 288 L HN 0.174 nan 8.230 nan 0.000 0.442 289 K N 2.404 122.855 120.400 0.085 0.000 2.164 289 K HA 0.286 4.606 4.320 0.000 0.000 0.258 289 K C -0.698 175.919 176.600 0.029 0.000 0.951 289 K CA -0.944 55.357 56.287 0.023 0.000 0.844 289 K CB 1.428 33.834 32.500 -0.156 0.000 1.099 289 K HN 0.543 nan 8.250 nan 0.000 0.435 290 D N 0.688 121.105 120.400 0.028 0.000 2.346 290 D HA -0.065 4.575 4.640 0.000 0.000 0.249 290 D C 0.661 176.962 176.300 0.002 0.000 1.308 290 D CA -0.190 53.821 54.000 0.019 0.000 0.987 290 D CB 0.378 41.182 40.800 0.008 0.000 1.114 290 D HN 0.330 nan 8.370 nan 0.000 0.529 291 N N -0.555 118.148 118.700 0.005 0.000 2.205 291 N HA -0.190 4.550 4.740 0.000 0.000 0.186 291 N C 1.140 176.643 175.510 -0.012 0.000 1.015 291 N CA 0.985 54.034 53.050 -0.002 0.000 0.862 291 N CB -0.157 38.332 38.487 0.003 0.000 0.986 291 N HN 0.532 nan 8.380 nan 0.000 0.429 292 E N 0.145 120.337 120.200 -0.012 0.000 2.512 292 E HA 0.047 4.397 4.350 0.000 0.000 0.195 292 E C 1.062 177.646 176.600 -0.027 0.000 1.083 292 E CA 0.445 56.835 56.400 -0.016 0.000 0.873 292 E CB -0.579 29.114 29.700 -0.012 0.000 0.897 292 E HN 0.409 nan 8.360 nan 0.000 0.514 293 G N 0.567 109.345 108.800 -0.038 0.000 2.284 293 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 293 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 293 G C 0.177 175.033 174.900 -0.073 0.000 0.997 293 G CA 0.349 45.409 45.100 -0.067 0.000 0.621 293 G HN 0.214 nan 8.290 nan 0.000 0.534 294 R N 0.218 120.701 120.500 -0.028 0.000 2.585 294 R HA 0.133 4.473 4.340 0.000 0.000 0.275 294 R C 0.112 176.446 176.300 0.057 0.000 1.018 294 R CA -0.427 55.678 56.100 0.009 0.000 1.072 294 R CB -0.176 30.133 30.300 0.015 0.000 0.953 294 R HN 0.443 nan 8.270 nan 0.000 0.419 295 Y N 3.477 123.769 120.300 -0.013 0.000 2.605 295 Y HA -0.097 4.453 4.550 0.000 0.000 0.336 295 Y C 1.668 177.556 175.900 -0.020 0.000 1.111 295 Y CA -0.630 57.467 58.100 -0.004 0.000 1.422 295 Y CB 0.537 39.001 38.460 0.007 0.000 1.193 295 Y HN 0.413 nan 8.280 nan 0.000 0.526 296 I N 4.342 125.063 120.570 0.251 0.000 2.086 296 I HA -0.321 3.849 4.170 0.000 0.000 0.233 296 I C 1.560 177.576 176.117 -0.170 0.000 1.060 296 I CA 1.673 62.932 61.300 -0.067 0.000 1.326 296 I CB -0.946 36.898 38.000 -0.260 0.000 1.067 296 I HN 0.619 nan 8.210 nan 0.000 0.398 297 F N 0.970 120.959 119.950 0.066 0.000 2.780 297 F HA 0.258 4.785 4.527 0.000 0.000 0.299 297 F C 1.732 177.437 175.800 -0.160 0.000 1.146 297 F CA 0.640 58.652 58.000 0.020 0.000 1.428 297 F CB -0.758 38.257 39.000 0.026 0.000 1.115 297 F HN 0.372 nan 8.300 nan 0.000 0.583 298 G N 0.318 108.950 108.800 -0.280 0.000 2.176 298 G HA2 -0.180 3.780 3.960 0.000 0.000 0.252 298 G HA3 -0.180 3.780 3.960 0.000 0.000 0.252 298 G C 1.335 175.752 174.900 -0.805 0.000 1.024 298 G CA 0.202 44.961 45.100 -0.568 0.000 0.755 298 G HN 0.838 nan 8.290 nan 0.000 0.507 299 G N 0.659 108.831 108.800 -1.046 0.000 3.130 299 G HA2 -0.384 3.576 3.960 0.000 0.000 0.309 299 G HA3 -0.384 3.576 3.960 0.000 0.000 0.309 299 G C 0.100 174.814 174.900 -0.310 0.000 1.284 299 G CA 1.984 46.712 45.100 -0.620 0.000 1.295 299 G HN 0.731 nan 8.290 nan 0.000 1.019 300 P HA -0.073 nan 4.420 nan 0.000 0.208 300 P C 1.627 178.906 177.300 -0.035 0.000 1.180 300 P CA 1.834 64.876 63.100 -0.098 0.000 0.935 300 P CB -0.277 31.390 31.700 -0.054 0.000 0.785 301 Q N -1.032 118.751 119.800 -0.028 0.000 2.704 301 Q HA -0.255 4.085 4.340 0.000 0.000 0.478 301 Q C 0.568 176.625 176.000 0.095 0.000 0.507 301 Q CA 2.170 57.991 55.803 0.031 0.000 1.004 301 Q CB -1.993 26.764 28.738 0.031 0.000 1.993 301 Q HN 0.367 nan 8.270 nan 0.000 1.115 302 A N 0.128 123.036 122.820 0.146 0.000 2.276 302 A HA 0.545 4.865 4.320 0.000 0.000 0.300 302 A C -0.802 176.975 177.584 0.322 0.000 1.235 302 A CA -0.378 51.773 52.037 0.190 0.000 0.867 302 A CB -0.099 18.988 19.000 0.145 0.000 1.137 302 A HN 0.364 nan 8.150 nan 0.000 0.527 303 F N 2.810 122.826 119.950 0.111 0.000 2.403 303 F HA 0.409 4.936 4.527 0.000 0.000 0.326 303 F C 1.827 177.671 175.800 0.074 0.000 1.081 303 F CA 0.720 58.804 58.000 0.141 0.000 1.041 303 F CB 1.322 40.385 39.000 0.105 0.000 1.234 303 F HN 1.094 nan 8.300 nan 0.000 0.503 304 T N -1.640 112.679 114.554 -0.392 0.000 11.175 304 T HA -0.372 3.978 4.350 0.000 0.000 0.406 304 T C 1.328 175.883 174.700 -0.241 0.000 1.540 304 T CA 1.490 63.331 62.100 -0.431 0.000 2.506 304 T CB -1.888 66.748 68.868 -0.387 0.000 2.817 304 T HN 0.600 nan 8.240 nan 0.000 0.982 305 S N 2.081 117.712 115.700 -0.115 0.000 2.406 305 S HA 0.181 4.651 4.470 0.000 0.000 0.224 305 S C 0.588 175.118 174.600 -0.115 0.000 1.030 305 S CA 0.862 59.009 58.200 -0.088 0.000 0.958 305 S CB -1.003 62.187 63.200 -0.017 0.000 0.811 305 S HN 0.927 nan 8.310 nan 0.000 0.489 306 N N 1.537 120.185 118.700 -0.087 0.000 2.717 306 N HA -0.175 4.565 4.740 0.000 0.000 0.298 306 N C -0.576 174.873 175.510 -0.101 0.000 1.128 306 N CA 0.275 53.241 53.050 -0.139 0.000 0.778 306 N CB -0.901 37.126 38.487 -0.766 0.000 0.972 306 N HN 0.462 nan 8.380 nan 0.000 0.573 307 I N 1.110 121.718 120.570 0.063 0.000 2.546 307 I HA -0.016 4.154 4.170 0.000 0.000 0.275 307 I C 0.969 177.212 176.117 0.210 0.000 1.032 307 I CA 0.146 61.507 61.300 0.101 0.000 2.040 307 I CB -0.299 37.768 38.000 0.112 0.000 1.464 307 I HN 0.536 nan 8.210 nan 0.000 0.865 308 M N 3.492 123.197 119.600 0.175 0.000 2.217 308 M HA -0.053 4.427 4.480 0.000 0.000 0.352 308 M C 0.173 176.759 176.300 0.477 0.000 1.376 308 M CA 0.643 56.159 55.300 0.359 0.000 1.107 308 M CB 0.150 32.795 32.600 0.075 0.000 1.723 308 M HN 0.582 nan 8.290 nan 0.000 0.461 309 W N 3.737 125.156 121.300 0.199 0.000 3.834 309 W HA -0.286 4.374 4.660 0.000 0.000 0.320 309 W C 0.963 177.536 176.519 0.091 0.000 1.201 309 W CA 0.167 57.587 57.345 0.126 0.000 0.701 309 W CB -1.969 27.568 29.460 0.129 0.000 2.264 309 W HN 1.078 nan 8.180 nan 0.000 1.413 310 G N -0.044 108.940 108.800 0.307 0.000 2.179 310 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 310 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 310 G C -0.226 174.767 174.900 0.156 0.000 0.977 310 G CA 0.325 45.534 45.100 0.181 0.000 0.641 310 G HN 0.271 nan 8.290 nan 0.000 0.533 311 L N 0.475 121.805 121.223 0.178 0.000 2.346 311 L HA 0.494 4.834 4.340 0.000 0.000 0.276 311 L C -2.295 174.603 176.870 0.046 0.000 1.006 311 L CA -2.512 52.398 54.840 0.116 0.000 0.817 311 L CB 2.128 44.271 42.059 0.141 0.000 1.272 311 L HN -0.188 nan 8.230 nan 0.000 0.421 312 P HA 0.074 nan 4.420 nan 0.000 0.268 312 P C -0.779 176.444 177.300 -0.128 0.000 1.205 312 P CA -0.049 63.016 63.100 -0.058 0.000 0.771 312 P CB 0.903 32.578 31.700 -0.041 0.000 0.858 313 V N 4.009 123.772 119.914 -0.250 0.000 2.769 313 V HA 0.338 4.458 4.120 0.000 0.000 0.312 313 V C 0.007 175.889 176.094 -0.353 0.000 1.058 313 V CA -0.651 61.429 62.300 -0.367 0.000 0.952 313 V CB 2.430 33.829 31.823 -0.707 0.000 1.019 313 V HN 0.151 nan 8.190 nan 0.000 0.445 314 V N 5.215 124.939 119.914 -0.317 0.000 2.284 314 V HA 0.342 4.462 4.120 0.000 0.000 0.274 314 V C -2.509 173.433 176.094 -0.253 0.000 1.023 314 V CA -1.538 60.595 62.300 -0.278 0.000 0.808 314 V CB 1.626 33.291 31.823 -0.264 0.000 1.035 314 V HN 0.785 nan 8.190 nan 0.000 0.445 315 P HA 0.318 nan 4.420 nan 0.000 0.234 315 P C -0.329 176.896 177.300 -0.125 0.000 1.799 315 P CA -0.053 62.945 63.100 -0.171 0.000 1.118 315 P CB 0.267 31.851 31.700 -0.193 0.000 1.827 316 T N 1.905 116.402 114.554 -0.095 0.000 2.824 316 T HA 0.238 4.588 4.350 0.000 0.000 0.280 316 T C 1.231 175.908 174.700 -0.038 0.000 0.995 316 T CA -0.700 61.354 62.100 -0.077 0.000 1.009 316 T CB 1.808 70.618 68.868 -0.097 0.000 0.955 316 T HN 0.145 nan 8.240 nan 0.000 0.452 317 K N 1.419 121.802 120.400 -0.028 0.000 2.442 317 K HA -0.030 4.290 4.320 0.000 0.000 0.198 317 K C 2.264 178.850 176.600 -0.024 0.000 1.044 317 K CA 0.674 56.952 56.287 -0.014 0.000 0.948 317 K CB -0.098 32.396 32.500 -0.010 0.000 0.762 317 K HN 0.645 nan 8.250 nan 0.000 0.472 318 A N 1.293 124.089 122.820 -0.040 0.000 1.877 318 A HA -0.168 4.152 4.320 0.000 0.000 0.216 318 A C 1.339 178.907 177.584 -0.027 0.000 1.186 318 A CA 0.826 52.837 52.037 -0.044 0.000 0.620 318 A CB -0.290 18.674 19.000 -0.061 0.000 0.822 318 A HN 0.235 nan 8.150 nan 0.000 0.443 319 Q N 0.767 120.554 119.800 -0.022 0.000 2.244 319 Q HA 0.430 4.770 4.340 0.000 0.000 0.276 319 Q C 0.001 176.012 176.000 0.018 0.000 1.122 319 Q CA 0.492 56.296 55.803 0.002 0.000 0.920 319 Q CB -0.079 28.666 28.738 0.012 0.000 1.186 319 Q HN 0.532 nan 8.270 nan 0.000 0.393 320 A N 4.093 126.926 122.820 0.021 0.000 2.565 320 A HA 0.411 4.731 4.320 0.000 0.000 0.237 320 A C 0.207 177.818 177.584 0.044 0.000 1.053 320 A CA 0.283 52.336 52.037 0.026 0.000 0.755 320 A CB -0.195 18.820 19.000 0.025 0.000 0.980 320 A HN 1.006 nan 8.150 nan 0.000 0.506 321 A N 1.845 124.684 122.820 0.031 0.000 2.565 321 A HA 0.466 4.786 4.320 0.000 0.000 0.237 321 A C 1.742 179.357 177.584 0.052 0.000 1.053 321 A CA 0.930 52.983 52.037 0.027 0.000 0.755 321 A CB -0.649 18.357 19.000 0.009 0.000 0.980 321 A HN 2.803 nan 8.150 nan 0.000 0.506 322 G N 1.653 110.487 108.800 0.056 0.000 2.199 322 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 322 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 322 G C 0.397 175.490 174.900 0.321 0.000 0.982 322 G CA 0.601 45.788 45.100 0.144 0.000 0.632 322 G HN 1.295 nan 8.290 nan 0.000 0.529 323 T N 1.081 115.793 114.554 0.263 0.000 2.855 323 T HA 0.663 5.013 4.350 0.000 0.000 0.281 323 T C -0.609 174.321 174.700 0.383 0.000 1.007 323 T CA 0.153 62.418 62.100 0.274 0.000 1.009 323 T CB 1.502 70.439 68.868 0.114 0.000 0.983 323 T HN 1.028 nan 8.240 nan 0.000 0.455 324 F N -0.391 119.652 119.950 0.155 0.000 2.569 324 F HA 0.790 5.317 4.527 0.000 0.000 0.312 324 F C -0.714 175.120 175.800 0.057 0.000 1.109 324 F CA -0.895 57.187 58.000 0.136 0.000 0.919 324 F CB 1.251 40.380 39.000 0.215 0.000 1.211 324 F HN 0.334 nan 8.300 nan 0.000 0.446 325 T N 3.724 118.331 114.554 0.088 0.000 2.812 325 T HA 0.688 5.038 4.350 0.000 0.000 0.282 325 T C -1.165 173.670 174.700 0.225 0.000 0.990 325 T CA -0.604 61.525 62.100 0.048 0.000 0.960 325 T CB 1.661 70.595 68.868 0.110 0.000 0.948 325 T HN 0.612 nan 8.240 nan 0.000 0.438 326 V N 2.210 122.223 119.914 0.165 0.000 2.709 326 V HA 0.984 5.104 4.120 0.000 0.000 0.308 326 V C 0.343 176.415 176.094 -0.036 0.000 1.062 326 V CA -0.360 62.056 62.300 0.193 0.000 0.901 326 V CB 1.910 33.842 31.823 0.182 0.000 1.003 326 V HN 1.145 nan 8.190 nan 0.000 0.425 327 G N 2.232 110.871 108.800 -0.269 0.000 2.430 327 G HA2 0.524 4.484 3.960 0.000 0.000 0.300 327 G HA3 0.524 4.484 3.960 0.000 0.000 0.300 327 G C -0.295 174.197 174.900 -0.680 0.000 1.330 327 G CA 0.038 44.754 45.100 -0.641 0.000 0.813 327 G HN 1.033 nan 8.290 nan 0.000 0.487 328 G N -0.230 108.247 108.800 -0.538 0.000 4.464 328 G HA2 0.467 4.427 3.960 0.000 0.000 0.297 328 G HA3 0.467 4.427 3.960 0.000 0.000 0.297 328 G C 0.888 175.633 174.900 -0.259 0.000 1.342 328 G CA -0.264 44.683 45.100 -0.255 0.000 1.335 328 G HN 0.384 nan 8.290 nan 0.000 0.609 329 F N 1.679 121.611 119.950 -0.030 0.000 2.063 329 F HA -0.339 4.188 4.527 0.000 0.000 0.297 329 F C 2.699 178.464 175.800 -0.058 0.000 1.099 329 F CA 1.712 59.682 58.000 -0.050 0.000 1.220 329 F CB -0.229 38.742 39.000 -0.048 0.000 0.972 329 F HN 0.460 nan 8.300 nan 0.000 0.487 330 D N 1.280 121.771 120.400 0.151 0.000 2.369 330 D HA -0.266 4.374 4.640 0.000 0.000 0.213 330 D C 0.877 177.190 176.300 0.022 0.000 0.982 330 D CA 1.896 55.936 54.000 0.068 0.000 0.931 330 D CB -0.672 40.167 40.800 0.066 0.000 0.889 330 D HN 0.625 nan 8.370 nan 0.000 0.487 331 M N -4.560 115.033 119.600 -0.012 0.000 5.337 331 M HA 0.648 5.128 4.480 0.000 0.000 0.630 331 M C -0.200 176.033 176.300 -0.111 0.000 2.346 331 M CA -0.429 54.852 55.300 -0.033 0.000 0.364 331 M CB 1.173 33.766 32.600 -0.012 0.000 1.453 331 M HN -0.113 nan 8.290 nan 0.000 0.676 332 A N -0.294 122.466 122.820 -0.100 0.000 2.048 332 A HA 0.718 5.038 4.320 0.000 0.000 0.197 332 A C 0.544 178.070 177.584 -0.098 0.000 1.486 332 A CA 0.302 52.254 52.037 -0.141 0.000 1.029 332 A CB 0.604 19.478 19.000 -0.211 0.000 1.101 332 A HN 0.463 nan 8.150 nan 0.000 0.470 333 S N -0.950 114.666 115.700 -0.139 0.000 2.627 333 S HA 0.681 5.151 4.470 0.000 0.000 0.283 333 S C -0.964 173.458 174.600 -0.297 0.000 1.127 333 S CA -0.563 57.431 58.200 -0.342 0.000 0.863 333 S CB 1.874 64.819 63.200 -0.425 0.000 1.121 333 S HN 0.468 nan 8.310 nan 0.000 0.479 334 Q N 1.063 120.594 119.800 -0.448 0.000 2.309 334 Q HA 0.570 4.910 4.340 0.000 0.000 0.273 334 Q C -2.015 173.622 176.000 -0.605 0.000 1.040 334 Q CA -0.554 54.963 55.803 -0.477 0.000 0.834 334 Q CB 1.680 30.129 28.738 -0.482 0.000 1.345 334 Q HN 0.519 nan 8.270 nan 0.000 0.414 335 V N 4.011 123.602 119.914 -0.537 0.000 2.465 335 V HA 0.450 4.570 4.120 0.000 0.000 0.279 335 V C -0.770 174.995 176.094 -0.548 0.000 1.045 335 V CA -0.101 61.979 62.300 -0.367 0.000 0.938 335 V CB 0.645 32.348 31.823 -0.201 0.000 0.986 335 V HN 0.587 nan 8.190 nan 0.000 0.467 336 F N 2.501 122.430 119.950 -0.035 0.000 2.445 336 F HA 0.420 4.947 4.527 0.000 0.000 0.348 336 F C 0.315 176.115 175.800 -0.001 0.000 1.125 336 F CA -0.854 57.142 58.000 -0.007 0.000 0.983 336 F CB 1.201 40.206 39.000 0.009 0.000 1.198 336 F HN 0.435 nan 8.300 nan 0.000 0.436 337 D N 2.621 123.097 120.400 0.127 0.000 2.277 337 D HA 0.166 4.806 4.640 0.000 0.000 0.249 337 D C 1.033 177.388 176.300 0.092 0.000 1.134 337 D CA -0.162 53.887 54.000 0.082 0.000 0.863 337 D CB 2.081 42.905 40.800 0.040 0.000 1.143 337 D HN 0.447 nan 8.370 nan 0.000 0.458 338 R N 2.413 122.956 120.500 0.073 0.000 2.142 338 R HA 0.219 4.559 4.340 0.000 0.000 0.204 338 R C 0.102 176.427 176.300 0.043 0.000 1.059 338 R CA 0.647 56.782 56.100 0.059 0.000 1.055 338 R CB 0.411 30.741 30.300 0.050 0.000 0.976 338 R HN 0.511 nan 8.270 nan 0.000 0.483 339 M N 1.115 120.738 119.600 0.038 0.000 2.271 339 M HA 0.303 4.783 4.480 0.000 0.000 0.285 339 M C -1.598 174.720 176.300 0.029 0.000 1.059 339 M CA -0.735 54.584 55.300 0.031 0.000 0.940 339 M CB 1.886 34.502 32.600 0.027 0.000 1.636 339 M HN 0.025 nan 8.290 nan 0.000 0.460 340 D N 2.997 123.413 120.400 0.025 0.000 2.449 340 D HA 0.123 4.763 4.640 0.000 0.000 0.236 340 D C -0.018 176.298 176.300 0.026 0.000 1.149 340 D CA 0.532 54.546 54.000 0.023 0.000 0.878 340 D CB 1.027 41.839 40.800 0.020 0.000 1.198 340 D HN 0.749 nan 8.370 nan 0.000 0.446 341 A N 2.567 125.403 122.820 0.028 0.000 2.473 341 A HA 0.278 4.598 4.320 0.000 0.000 0.282 341 A C 0.265 177.870 177.584 0.035 0.000 1.163 341 A CA 0.224 52.282 52.037 0.035 0.000 0.827 341 A CB 0.016 19.038 19.000 0.038 0.000 1.098 341 A HN 0.388 nan 8.150 nan 0.000 0.515 342 T N 1.924 116.498 114.554 0.035 0.000 2.887 342 T HA 0.519 4.869 4.350 0.000 0.000 0.288 342 T C -0.453 174.267 174.700 0.034 0.000 1.021 342 T CA -0.392 61.727 62.100 0.031 0.000 1.000 342 T CB 1.618 70.501 68.868 0.024 0.000 1.034 342 T HN 0.360 nan 8.240 nan 0.000 0.467 343 V N 3.207 123.141 119.914 0.033 0.000 2.357 343 V HA 0.430 4.550 4.120 0.000 0.000 0.284 343 V C -0.005 176.104 176.094 0.025 0.000 1.018 343 V CA -0.642 61.678 62.300 0.033 0.000 0.841 343 V CB 1.261 33.108 31.823 0.040 0.000 0.991 343 V HN 0.825 nan 8.190 nan 0.000 0.437 344 E N 3.150 123.361 120.200 0.018 0.000 2.263 344 E HA 0.762 5.112 4.350 0.000 0.000 0.264 344 E C -1.510 175.094 176.600 0.007 0.000 0.923 344 E CA -0.833 55.573 56.400 0.009 0.000 0.802 344 E CB 2.938 32.637 29.700 -0.002 0.000 1.228 344 E HN 0.407 nan 8.360 nan 0.000 0.417 345 V N 1.479 121.395 119.914 0.004 0.000 2.525 345 V HA 0.299 4.419 4.120 0.000 0.000 0.299 345 V C -0.470 175.618 176.094 -0.010 0.000 1.034 345 V CA -0.682 61.621 62.300 0.005 0.000 0.863 345 V CB 1.866 33.702 31.823 0.022 0.000 0.999 345 V HN 0.557 nan 8.190 nan 0.000 0.423 346 S N 3.236 118.920 115.700 -0.026 0.000 2.549 346 S HA 0.578 5.048 4.470 0.000 0.000 0.297 346 S C 0.662 175.252 174.600 -0.017 0.000 1.115 346 S CA -0.711 57.467 58.200 -0.037 0.000 1.059 346 S CB 1.815 64.972 63.200 -0.072 0.000 1.046 346 S HN 0.752 nan 8.310 nan 0.000 0.506 347 R N 0.841 121.337 120.500 -0.006 0.000 2.446 347 R HA 0.210 4.550 4.340 0.000 0.000 0.254 347 R C 0.193 176.521 176.300 0.047 0.000 0.918 347 R CA 0.170 56.292 56.100 0.038 0.000 1.069 347 R CB 0.520 30.856 30.300 0.060 0.000 1.194 347 R HN 0.571 nan 8.270 nan 0.000 0.534 348 E N 0.723 120.907 120.200 -0.027 0.000 2.651 348 E HA 0.043 4.393 4.350 0.000 0.000 0.208 348 E C -0.975 175.591 176.600 -0.058 0.000 0.997 348 E CA -0.168 56.192 56.400 -0.067 0.000 1.020 348 E CB 0.682 30.280 29.700 -0.169 0.000 1.052 348 E HN 0.099 nan 8.360 nan 0.000 0.465 349 D N 0.725 121.090 120.400 -0.059 0.000 2.264 349 D HA 0.166 4.806 4.640 0.000 0.000 0.249 349 D C 0.437 176.691 176.300 -0.077 0.000 1.070 349 D CA -0.057 53.886 54.000 -0.094 0.000 0.912 349 D CB 0.652 41.358 40.800 -0.157 0.000 1.193 349 D HN -0.061 nan 8.370 nan 0.000 0.427 350 R N 0.897 121.350 120.500 -0.079 0.000 3.650 350 R HA -0.247 4.093 4.340 0.000 0.000 0.550 350 R C -0.177 176.122 176.300 -0.002 0.000 0.241 350 R CA 1.679 57.748 56.100 -0.050 0.000 1.706 350 R CB -0.832 29.422 30.300 -0.078 0.000 0.943 350 R HN 0.793 nan 8.270 nan 0.000 0.591 351 D N 0.247 120.656 120.400 0.014 0.000 2.676 351 D HA 0.057 4.697 4.640 0.000 0.000 0.239 351 D C 0.474 176.808 176.300 0.057 0.000 1.213 351 D CA 0.019 54.045 54.000 0.042 0.000 0.835 351 D CB -0.260 40.561 40.800 0.035 0.000 1.009 351 D HN 0.257 nan 8.370 nan 0.000 0.479 352 N N 0.256 118.994 118.700 0.063 0.000 2.106 352 N HA -0.101 4.639 4.740 0.000 0.000 0.188 352 N C 0.924 176.503 175.510 0.114 0.000 1.029 352 N CA 0.594 53.689 53.050 0.075 0.000 0.848 352 N CB -0.541 37.982 38.487 0.060 0.000 1.007 352 N HN 0.256 nan 8.380 nan 0.000 0.423 353 F N 0.848 120.791 119.950 -0.011 0.000 2.449 353 F HA -0.068 4.459 4.527 0.000 0.000 0.299 353 F C 1.381 177.178 175.800 -0.003 0.000 1.092 353 F CA 0.645 58.640 58.000 -0.008 0.000 1.446 353 F CB 0.238 39.231 39.000 -0.012 0.000 1.084 353 F HN -0.158 nan 8.300 nan 0.000 0.567 354 V N -1.501 118.421 119.914 0.013 0.000 3.621 354 V HA 0.032 4.152 4.120 0.000 0.000 0.263 354 V C 1.369 177.430 176.094 -0.055 0.000 1.272 354 V CA 0.642 62.910 62.300 -0.053 0.000 1.080 354 V CB -0.107 31.726 31.823 0.016 0.000 0.816 354 V HN 0.112 nan 8.190 nan 0.000 0.451 355 K N 0.293 120.678 120.400 -0.025 0.000 2.413 355 K HA 0.288 4.608 4.320 0.000 0.000 0.204 355 K C -0.211 176.379 176.600 -0.016 0.000 1.041 355 K CA -0.194 56.086 56.287 -0.013 0.000 1.082 355 K CB 0.407 32.918 32.500 0.018 0.000 0.871 355 K HN 0.344 nan 8.250 nan 0.000 0.535 356 N N 1.642 120.318 118.700 -0.040 0.000 2.727 356 N HA -0.156 4.584 4.740 0.000 0.000 0.251 356 N C -0.682 174.836 175.510 0.014 0.000 1.040 356 N CA 1.005 54.036 53.050 -0.031 0.000 0.712 356 N CB -0.687 37.777 38.487 -0.039 0.000 0.912 356 N HN 0.204 nan 8.380 nan 0.000 0.545 357 M N 0.132 119.756 119.600 0.040 0.000 2.761 357 M HA 0.586 5.066 4.480 0.000 0.000 0.305 357 M C -0.249 176.097 176.300 0.075 0.000 1.235 357 M CA -0.742 54.599 55.300 0.067 0.000 0.850 357 M CB 1.744 34.396 32.600 0.087 0.000 1.744 357 M HN 0.023 nan 8.290 nan 0.000 0.480 358 L N 0.269 121.547 121.223 0.092 0.000 2.470 358 L HA 0.468 4.808 4.340 0.000 0.000 0.268 358 L C -0.522 176.415 176.870 0.111 0.000 0.964 358 L CA 0.080 54.968 54.840 0.080 0.000 0.839 358 L CB 2.247 44.349 42.059 0.071 0.000 1.276 358 L HN 0.673 nan 8.230 nan 0.000 0.403 359 T N 4.982 119.561 114.554 0.041 0.000 2.767 359 T HA 0.590 4.940 4.350 0.000 0.000 0.288 359 T C 0.174 174.906 174.700 0.053 0.000 0.963 359 T CA 0.051 62.169 62.100 0.031 0.000 1.019 359 T CB 0.296 68.973 68.868 -0.318 0.000 0.923 359 T HN 0.304 nan 8.240 nan 0.000 0.468 360 I N 4.813 125.475 120.570 0.152 0.000 2.523 360 I HA 0.261 4.431 4.170 0.000 0.000 0.281 360 I C -0.207 175.968 176.117 0.096 0.000 1.126 360 I CA -0.644 60.713 61.300 0.095 0.000 1.187 360 I CB 0.549 38.603 38.000 0.091 0.000 1.478 360 I HN 0.333 nan 8.210 nan 0.000 0.522 361 L N 5.225 126.477 121.223 0.049 0.000 2.416 361 L HA 0.221 4.561 4.340 0.000 0.000 0.272 361 L C -0.263 176.628 176.870 0.034 0.000 1.161 361 L CA 0.425 55.293 54.840 0.046 0.000 0.845 361 L CB 0.992 43.038 42.059 -0.021 0.000 1.119 361 L HN 0.672 nan 8.230 nan 0.000 0.464 362 C N 6.835 126.160 119.300 0.041 0.000 2.437 362 C HA 0.529 4.989 4.460 0.000 0.000 0.307 362 C C -0.077 174.963 174.990 0.083 0.000 1.093 362 C CA -0.562 58.489 59.018 0.054 0.000 1.463 362 C CB -0.617 27.157 27.740 0.056 0.000 1.926 362 C HN 0.976 nan 8.230 nan 0.000 0.420 363 E N 3.457 123.693 120.200 0.061 0.000 2.250 363 E HA 0.727 5.077 4.350 0.000 0.000 0.265 363 E C -0.763 175.869 176.600 0.054 0.000 1.033 363 E CA -0.547 55.888 56.400 0.059 0.000 0.888 363 E CB 1.746 31.469 29.700 0.039 0.000 1.151 363 E HN 0.725 nan 8.360 nan 0.000 0.412 364 E N 0.539 120.769 120.200 0.050 0.000 2.478 364 E HA 0.189 4.539 4.350 0.000 0.000 0.293 364 E C -1.559 175.065 176.600 0.039 0.000 1.011 364 E CA -0.658 55.767 56.400 0.042 0.000 0.834 364 E CB 1.492 31.218 29.700 0.043 0.000 1.226 364 E HN 0.535 nan 8.360 nan 0.000 0.419 365 R N 4.092 124.614 120.500 0.037 0.000 2.320 365 R HA 0.482 4.822 4.340 0.000 0.000 0.319 365 R C -0.526 175.803 176.300 0.047 0.000 0.969 365 R CA -0.487 55.637 56.100 0.039 0.000 0.857 365 R CB 0.914 31.235 30.300 0.036 0.000 1.160 365 R HN 0.342 nan 8.270 nan 0.000 0.491 366 L N 1.354 122.606 121.223 0.048 0.000 2.322 366 L HA 0.817 5.157 4.340 0.000 0.000 0.269 366 L C -0.118 176.799 176.870 0.079 0.000 1.012 366 L CA -1.058 53.818 54.840 0.060 0.000 0.815 366 L CB 2.084 44.167 42.059 0.040 0.000 1.295 366 L HN 0.626 nan 8.230 nan 0.000 0.438 367 A N 2.654 125.548 122.820 0.122 0.000 2.679 367 A HA 0.497 4.817 4.320 0.000 0.000 0.288 367 A C -1.339 176.380 177.584 0.226 0.000 1.160 367 A CA -0.366 51.759 52.037 0.147 0.000 0.763 367 A CB 0.868 19.945 19.000 0.130 0.000 1.270 367 A HN 0.464 nan 8.150 nan 0.000 0.417 368 L N 2.863 124.167 121.223 0.135 0.000 2.278 368 L HA 0.700 5.040 4.340 0.000 0.000 0.287 368 L C 0.482 177.383 176.870 0.053 0.000 1.072 368 L CA 0.231 55.108 54.840 0.063 0.000 0.819 368 L CB 0.686 42.760 42.059 0.025 0.000 1.176 368 L HN 0.783 nan 8.230 nan 0.000 0.435 369 A N 4.599 127.414 122.820 -0.008 0.000 2.279 369 A HA 0.549 4.869 4.320 0.000 0.000 0.303 369 A C -0.320 176.931 177.584 -0.557 0.000 1.108 369 A CA -0.368 51.589 52.037 -0.133 0.000 0.830 369 A CB 0.354 19.253 19.000 -0.169 0.000 1.106 369 A HN 0.827 nan 8.150 nan 0.000 0.493 370 H N 1.629 120.530 119.070 -0.282 0.000 2.439 370 H HA 0.156 4.712 4.556 0.000 0.000 0.228 370 H C -0.166 175.058 175.328 -0.173 0.000 1.423 370 H CA -0.042 55.879 56.048 -0.212 0.000 1.386 370 H CB 0.048 29.775 29.762 -0.059 0.000 1.641 370 H HN 0.877 nan 8.280 nan 0.000 0.508 371 Y N 1.274 121.503 120.300 -0.119 0.000 2.096 371 Y HA -0.221 4.329 4.550 0.000 0.000 0.278 371 Y C 1.046 176.901 175.900 -0.074 0.000 1.192 371 Y CA 1.000 58.999 58.100 -0.167 0.000 1.143 371 Y CB 0.223 38.546 38.460 -0.229 0.000 0.963 371 Y HN -0.009 nan 8.280 nan 0.000 0.505 372 R N -0.458 120.066 120.500 0.040 0.000 2.467 372 R HA 0.177 4.517 4.340 0.000 0.000 0.299 372 R C -2.492 173.777 176.300 -0.052 0.000 1.120 372 R CA -1.554 54.519 56.100 -0.044 0.000 0.940 372 R CB 1.354 31.530 30.300 -0.207 0.000 1.161 372 R HN -0.011 nan 8.270 nan 0.000 0.506 373 P HA -0.088 nan 4.420 nan 0.000 0.217 373 P C 0.976 178.245 177.300 -0.053 0.000 1.151 373 P CA 1.216 64.300 63.100 -0.026 0.000 0.828 373 P CB 0.367 32.056 31.700 -0.019 0.000 0.788 374 T N -0.590 113.940 114.554 -0.040 0.000 2.897 374 T HA -0.117 4.233 4.350 0.000 0.000 0.271 374 T C 1.724 176.389 174.700 -0.058 0.000 1.084 374 T CA 1.420 63.502 62.100 -0.030 0.000 1.123 374 T CB -0.747 68.137 68.868 0.027 0.000 0.865 374 T HN 0.084 nan 8.240 nan 0.000 0.496 375 A N 0.386 123.137 122.820 -0.116 0.000 2.238 375 A HA 0.376 4.696 4.320 0.000 0.000 0.208 375 A C 0.776 178.225 177.584 -0.225 0.000 1.177 375 A CA 0.176 52.110 52.037 -0.172 0.000 0.804 375 A CB -0.287 18.526 19.000 -0.312 0.000 0.823 375 A HN 0.522 nan 8.150 nan 0.000 0.482 376 I N -0.175 120.285 120.570 -0.184 0.000 2.608 376 I HA 0.509 4.679 4.170 0.000 0.000 0.295 376 I C -0.953 175.094 176.117 -0.116 0.000 1.049 376 I CA -0.739 60.437 61.300 -0.208 0.000 1.063 376 I CB 2.116 40.019 38.000 -0.161 0.000 1.248 376 I HN -0.029 nan 8.210 nan 0.000 0.424 377 I N 4.681 125.190 120.570 -0.100 0.000 2.686 377 I HA 0.454 4.624 4.170 0.000 0.000 0.295 377 I C -0.700 175.313 176.117 -0.174 0.000 1.114 377 I CA -0.702 60.547 61.300 -0.085 0.000 1.038 377 I CB 2.433 40.426 38.000 -0.013 0.000 1.238 377 I HN 0.460 nan 8.210 nan 0.000 0.420 378 K N 3.494 123.763 120.400 -0.219 0.000 2.471 378 K HA 0.778 5.098 4.320 0.000 0.000 0.252 378 K C -0.923 175.423 176.600 -0.423 0.000 0.938 378 K CA -0.384 55.687 56.287 -0.360 0.000 0.796 378 K CB 2.433 34.822 32.500 -0.185 0.000 1.161 378 K HN 0.887 nan 8.250 nan 0.000 0.425 379 G N 0.838 109.132 108.800 -0.844 0.000 3.135 379 G HA2 0.618 4.578 3.960 0.000 0.000 0.278 379 G HA3 0.618 4.578 3.960 0.000 0.000 0.278 379 G C -1.334 173.497 174.900 -0.114 0.000 1.302 379 G CA -0.461 44.368 45.100 -0.450 0.000 0.880 379 G HN 0.441 nan 8.290 nan 0.000 0.574 380 T N 0.184 114.840 114.554 0.171 0.000 3.032 380 T HA 0.423 4.773 4.350 0.000 0.000 0.312 380 T C -1.414 173.384 174.700 0.164 0.000 1.078 380 T CA -0.305 61.935 62.100 0.233 0.000 1.028 380 T CB 1.381 70.343 68.868 0.155 0.000 1.091 380 T HN 0.281 nan 8.240 nan 0.000 0.457 381 F N 1.904 121.935 119.950 0.136 0.000 2.472 381 F HA 0.346 4.873 4.527 0.000 0.000 0.364 381 F C 1.213 177.043 175.800 0.050 0.000 1.090 381 F CA -0.367 57.653 58.000 0.034 0.000 1.188 381 F CB 0.781 39.768 39.000 -0.022 0.000 1.105 381 F HN 0.393 nan 8.300 nan 0.000 0.536 382 S N 2.700 118.509 115.700 0.183 0.000 3.158 382 S HA 0.352 4.822 4.470 0.000 0.000 0.215 382 S C 0.019 174.687 174.600 0.114 0.000 1.359 382 S CA -0.435 57.844 58.200 0.133 0.000 0.974 382 S CB 0.113 63.374 63.200 0.102 0.000 1.336 382 S HN 0.553 nan 8.310 nan 0.000 0.488 383 S N 0.000 115.767 115.700 0.111 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.247 58.200 0.078 0.000 1.107 383 S CB 0.000 63.242 63.200 0.069 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517