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 3hr5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSQSLV HNNANTYLHW YQQKPGKAPK DATA SEQUENCE LLIYKVSNRF SGVPSRFSGS GSGTDFTLTI SSLQPEDFAT YYcSQNTLVP DATA SEQUENCE WTFGQGTKVE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 2.732 123.319 120.570 0.029 0.000 2.322 2 I HA 0.069 4.237 4.170 -0.004 0.000 0.292 2 I C 0.600 176.734 176.117 0.028 0.000 1.060 2 I CA -0.282 61.033 61.300 0.025 0.000 1.309 2 I CB 0.987 38.995 38.000 0.014 0.000 1.415 2 I HN 0.174 nan 8.210 nan 0.000 0.492 3 Q N 7.884 127.705 119.800 0.035 0.000 2.304 3 Q HA 0.324 4.662 4.340 -0.004 0.000 0.260 3 Q C -0.996 175.031 176.000 0.044 0.000 0.965 3 Q CA 0.273 56.102 55.803 0.043 0.000 0.898 3 Q CB 0.890 29.654 28.738 0.043 0.000 1.196 3 Q HN 0.462 nan 8.270 nan 0.000 0.402 4 M N 3.936 123.566 119.600 0.051 0.000 2.181 4 M HA 0.366 4.844 4.480 -0.004 0.000 0.323 4 M C -0.930 175.416 176.300 0.075 0.000 1.004 4 M CA -0.484 54.846 55.300 0.050 0.000 0.941 4 M CB 1.314 33.928 32.600 0.024 0.000 1.579 4 M HN 0.705 nan 8.290 nan 0.000 0.427 5 T N 1.324 115.925 114.554 0.079 0.000 2.792 5 T HA 0.597 4.945 4.350 -0.004 0.000 0.280 5 T C -0.270 174.495 174.700 0.108 0.000 0.990 5 T CA -0.841 61.312 62.100 0.088 0.000 0.960 5 T CB 2.056 70.969 68.868 0.076 0.000 0.939 5 T HN 0.550 nan 8.240 nan 0.000 0.439 6 Q N 1.392 121.262 119.800 0.116 0.000 2.245 6 Q HA 0.662 5.000 4.340 -0.004 0.000 0.256 6 Q C -0.732 175.340 176.000 0.119 0.000 0.942 6 Q CA -0.719 55.171 55.803 0.146 0.000 0.896 6 Q CB 1.638 30.471 28.738 0.159 0.000 1.272 6 Q HN 0.725 nan 8.270 nan 0.000 0.442 7 S N 3.033 118.809 115.700 0.127 0.000 2.557 7 S HA 0.564 5.031 4.470 -0.004 0.000 0.291 7 S C -2.477 172.174 174.600 0.085 0.000 1.116 7 S CA -1.165 57.090 58.200 0.092 0.000 0.992 7 S CB 1.658 64.905 63.200 0.077 0.000 1.028 7 S HN 0.454 nan 8.310 nan 0.000 0.484 8 P HA 0.433 nan 4.420 nan 0.000 0.293 8 P C 0.283 177.622 177.300 0.064 0.000 1.304 8 P CA -0.567 62.568 63.100 0.059 0.000 0.767 8 P CB 0.675 32.404 31.700 0.049 0.000 1.247 9 S N -1.379 114.355 115.700 0.056 0.000 2.406 9 S HA 0.044 4.512 4.470 -0.004 0.000 0.224 9 S C 1.032 175.662 174.600 0.049 0.000 1.030 9 S CA 0.801 59.032 58.200 0.050 0.000 0.958 9 S CB -0.314 62.914 63.200 0.048 0.000 0.811 9 S HN 0.763 nan 8.310 nan 0.000 0.489 10 S N 0.411 116.146 115.700 0.057 0.000 2.618 10 S HA 0.799 5.267 4.470 -0.004 0.000 0.277 10 S C -1.292 173.352 174.600 0.073 0.000 1.138 10 S CA -1.039 57.203 58.200 0.070 0.000 0.844 10 S CB 1.950 65.196 63.200 0.077 0.000 1.127 10 S HN 0.333 nan 8.310 nan 0.000 0.474 11 L N -1.760 119.517 121.223 0.089 0.000 2.622 11 L HA 0.943 5.280 4.340 -0.004 0.000 0.258 11 L C -1.158 175.781 176.870 0.114 0.000 0.996 11 L CA -0.556 54.335 54.840 0.084 0.000 0.858 11 L CB 1.597 43.691 42.059 0.058 0.000 1.449 11 L HN 0.628 nan 8.230 nan 0.000 0.411 12 S N 0.541 116.306 115.700 0.108 0.000 2.521 12 S HA 0.999 5.466 4.470 -0.004 0.000 0.295 12 S C -0.659 173.998 174.600 0.096 0.000 1.098 12 S CA -0.068 58.213 58.200 0.134 0.000 0.999 12 S CB 1.687 64.984 63.200 0.161 0.000 1.034 12 S HN 1.158 nan 8.310 nan 0.000 0.483 13 A N 1.888 124.762 122.820 0.089 0.000 2.587 13 A HA 0.835 5.153 4.320 -0.004 0.000 0.293 13 A C -0.401 177.205 177.584 0.037 0.000 1.087 13 A CA -0.684 51.383 52.037 0.050 0.000 0.692 13 A CB 1.364 20.378 19.000 0.023 0.000 1.291 13 A HN 0.599 nan 8.150 nan 0.000 0.407 14 S N -0.320 115.388 115.700 0.015 0.000 2.617 14 S HA 0.441 4.909 4.470 -0.004 0.000 0.269 14 S C 0.371 174.959 174.600 -0.020 0.000 1.292 14 S CA -0.491 57.705 58.200 -0.007 0.000 1.010 14 S CB 1.153 64.348 63.200 -0.008 0.000 0.944 14 S HN 0.717 nan 8.310 nan 0.000 0.536 15 V N 2.161 122.055 119.914 -0.033 0.000 2.694 15 V HA 0.320 4.438 4.120 -0.004 0.000 0.306 15 V C 1.509 177.581 176.094 -0.037 0.000 1.054 15 V CA 1.671 63.950 62.300 -0.035 0.000 1.161 15 V CB -0.014 31.785 31.823 -0.040 0.000 0.916 15 V HN 1.267 nan 8.190 nan 0.000 0.490 16 G N 3.826 112.599 108.800 -0.045 0.000 2.217 16 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.246 16 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.246 16 G C -0.026 174.842 174.900 -0.053 0.000 0.990 16 G CA 0.122 45.193 45.100 -0.049 0.000 0.627 16 G HN 0.695 nan 8.290 nan 0.000 0.522 17 D N 0.262 120.633 120.400 -0.049 0.000 2.372 17 D HA 0.444 5.082 4.640 -0.004 0.000 0.243 17 D C 0.868 177.126 176.300 -0.070 0.000 1.121 17 D CA -0.150 53.822 54.000 -0.047 0.000 0.898 17 D CB 0.560 41.341 40.800 -0.031 0.000 1.202 17 D HN 0.455 nan 8.370 nan 0.000 0.428 18 R N 1.755 122.215 120.500 -0.068 0.000 2.265 18 R HA 0.440 4.778 4.340 -0.004 0.000 0.314 18 R C -1.454 174.796 176.300 -0.083 0.000 1.053 18 R CA -0.454 55.595 56.100 -0.086 0.000 0.931 18 R CB 0.484 30.739 30.300 -0.074 0.000 1.024 18 R HN 0.167 nan 8.270 nan 0.000 0.457 19 V N 4.043 123.889 119.914 -0.113 0.000 2.540 19 V HA 0.366 4.484 4.120 -0.004 0.000 0.302 19 V C -0.555 175.457 176.094 -0.137 0.000 1.035 19 V CA -0.563 61.670 62.300 -0.111 0.000 0.873 19 V CB 2.344 34.094 31.823 -0.123 0.000 0.992 19 V HN 0.874 nan 8.190 nan 0.000 0.428 20 T N 6.339 120.829 114.554 -0.107 0.000 2.812 20 T HA 0.690 5.038 4.350 -0.004 0.000 0.282 20 T C -0.516 174.127 174.700 -0.095 0.000 0.990 20 T CA -0.193 61.841 62.100 -0.111 0.000 0.960 20 T CB 1.125 69.951 68.868 -0.069 0.000 0.948 20 T HN 0.380 nan 8.240 nan 0.000 0.438 21 I N 2.461 122.948 120.570 -0.139 0.000 2.436 21 I HA 0.366 4.533 4.170 -0.004 0.000 0.289 21 I C 0.218 176.363 176.117 0.048 0.000 1.010 21 I CA -0.676 60.589 61.300 -0.058 0.000 1.098 21 I CB 2.130 40.077 38.000 -0.089 0.000 1.266 21 I HN 0.479 nan 8.210 nan 0.000 0.434 22 T N 4.377 119.025 114.554 0.158 0.000 2.902 22 T HA 0.343 4.690 4.350 -0.004 0.000 0.283 22 T C -0.906 174.008 174.700 0.356 0.000 1.009 22 T CA -0.362 61.878 62.100 0.233 0.000 1.051 22 T CB 1.418 70.365 68.868 0.132 0.000 0.999 22 T HN 0.658 nan 8.240 nan 0.000 0.474 23 c N 4.299 123.139 118.600 0.400 0.000 2.442 23 c HA 0.664 5.232 4.570 -0.004 0.000 0.335 23 c C -0.293 173.954 174.090 0.261 0.000 1.134 23 c CA -0.850 55.659 56.329 0.301 0.000 1.344 23 c CB -0.058 42.560 42.510 0.181 0.000 1.956 23 c HN 1.012 nan 8.230 nan 0.000 0.438 24 R N 4.106 124.709 120.500 0.171 0.000 2.294 24 R HA 0.591 4.929 4.340 -0.004 0.000 0.319 24 R C -0.282 176.091 176.300 0.123 0.000 0.984 24 R CA 0.079 56.261 56.100 0.137 0.000 0.861 24 R CB 1.339 31.692 30.300 0.087 0.000 1.104 24 R HN 0.766 nan 8.270 nan 0.000 0.451 25 S N 1.390 117.178 115.700 0.146 0.000 2.554 25 S HA 0.088 4.556 4.470 -0.004 0.000 0.278 25 S C 1.159 175.804 174.600 0.076 0.000 1.242 25 S CA -0.451 57.816 58.200 0.112 0.000 1.051 25 S CB 1.338 64.641 63.200 0.171 0.000 0.986 25 S HN 0.767 nan 8.310 nan 0.000 0.502 26 S N 3.456 119.189 115.700 0.055 0.000 2.481 26 S HA 0.102 4.570 4.470 -0.004 0.000 0.231 26 S C 0.596 175.220 174.600 0.040 0.000 0.996 26 S CA 0.360 58.586 58.200 0.043 0.000 0.942 26 S CB -0.148 63.073 63.200 0.036 0.000 0.768 26 S HN 0.760 nan 8.310 nan 0.000 0.520 27 Q N 0.470 120.298 119.800 0.048 0.000 2.495 27 Q HA 0.505 4.843 4.340 -0.004 0.000 0.287 27 Q C -0.953 175.087 176.000 0.066 0.000 1.078 27 Q CA -0.654 55.176 55.803 0.045 0.000 0.793 27 Q CB 2.307 31.067 28.738 0.037 0.000 1.459 27 Q HN 0.314 nan 8.270 nan 0.000 0.422 28 S N 0.586 116.321 115.700 0.059 0.000 2.568 28 S HA 0.122 4.590 4.470 -0.004 0.000 0.282 28 S C 0.476 175.133 174.600 0.095 0.000 1.338 28 S CA -0.073 58.176 58.200 0.081 0.000 1.045 28 S CB 0.199 63.432 63.200 0.055 0.000 0.873 28 S HN 0.569 nan 8.310 nan 0.000 0.516 29 L N 4.334 125.643 121.223 0.143 0.000 2.700 29 L HA 0.245 4.583 4.340 -0.004 0.000 0.234 29 L C 0.230 177.169 176.870 0.115 0.000 1.156 29 L CA -0.389 54.514 54.840 0.104 0.000 0.946 29 L CB 0.246 42.330 42.059 0.041 0.000 1.216 29 L HN 0.653 nan 8.230 nan 0.000 0.493 30 V N -3.147 116.836 119.914 0.115 0.000 2.508 30 V HA 0.187 4.305 4.120 -0.004 0.000 0.281 30 V C 0.513 176.699 176.094 0.154 0.000 1.041 30 V CA -0.482 61.888 62.300 0.116 0.000 1.016 30 V CB 0.513 32.384 31.823 0.080 0.000 0.984 30 V HN 0.173 nan 8.190 nan 0.000 0.478 31 H N 4.199 123.336 119.070 0.111 0.000 2.509 31 H HA 0.266 4.820 4.556 -0.004 0.000 0.360 31 H C 0.918 176.301 175.328 0.093 0.000 1.398 31 H CA 0.017 56.148 56.048 0.139 0.000 1.429 31 H CB 1.282 31.213 29.762 0.282 0.000 1.611 31 H HN 0.811 nan 8.280 nan 0.000 0.606 32 N N 0.617 119.228 118.700 -0.150 0.000 2.120 32 N HA -0.187 4.551 4.740 -0.004 0.000 0.188 32 N C 1.200 176.799 175.510 0.149 0.000 1.024 32 N CA 1.408 54.451 53.050 -0.011 0.000 0.852 32 N CB -0.456 37.979 38.487 -0.087 0.000 1.003 32 N HN 0.648 nan 8.380 nan 0.000 0.424 33 N N 0.359 119.264 118.700 0.342 0.000 2.575 33 N HA 0.090 4.827 4.740 -0.004 0.000 0.192 33 N C 0.670 176.275 175.510 0.158 0.000 1.200 33 N CA 0.672 53.863 53.050 0.235 0.000 0.897 33 N CB 0.281 38.915 38.487 0.245 0.000 0.990 33 N HN 0.108 nan 8.380 nan 0.000 0.449 34 A N -0.478 122.433 122.820 0.152 0.000 3.907 34 A HA -0.230 4.088 4.320 -0.004 0.000 0.257 34 A C -0.002 177.611 177.584 0.048 0.000 0.945 34 A CA 0.618 52.706 52.037 0.086 0.000 1.394 34 A CB -1.989 17.043 19.000 0.053 0.000 1.011 34 A HN 0.554 nan 8.150 nan 0.000 0.829 35 N N 0.749 119.464 118.700 0.025 0.000 2.479 35 N HA 0.386 5.124 4.740 -0.004 0.000 0.257 35 N C 0.048 175.423 175.510 -0.225 0.000 1.232 35 N CA 1.210 54.146 53.050 -0.190 0.000 0.920 35 N CB 0.863 39.093 38.487 -0.428 0.000 1.105 35 N HN 0.632 nan 8.380 nan 0.000 0.444 36 T N 1.160 115.532 114.554 -0.303 0.000 2.770 36 T HA 0.347 4.695 4.350 -0.004 0.000 0.283 36 T C -0.805 173.648 174.700 -0.410 0.000 0.988 36 T CA -0.537 61.441 62.100 -0.203 0.000 0.957 36 T CB -0.197 68.673 68.868 0.003 0.000 0.930 36 T HN 0.310 nan 8.240 nan 0.000 0.443 37 Y N 5.136 125.312 120.300 -0.205 0.000 2.849 37 Y HA 0.469 5.017 4.550 -0.003 0.000 0.356 37 Y C 0.003 175.399 175.900 -0.840 0.000 1.236 37 Y CA -0.823 57.041 58.100 -0.393 0.000 1.508 37 Y CB 0.402 38.681 38.460 -0.301 0.000 1.619 37 Y HN 0.518 nan 8.280 nan 0.000 0.513 38 L N 2.189 122.957 121.223 -0.758 0.000 2.313 38 L HA 0.578 4.915 4.340 -0.004 0.000 0.283 38 L C -1.028 175.398 176.870 -0.740 0.000 1.013 38 L CA -0.252 54.040 54.840 -0.914 0.000 0.816 38 L CB 0.728 42.087 42.059 -1.168 0.000 1.236 38 L HN 0.396 nan 8.230 nan 0.000 0.419 39 H N 2.065 120.878 119.070 -0.428 0.000 2.821 39 H HA 0.527 5.081 4.556 -0.004 0.000 0.373 39 H C -1.755 173.296 175.328 -0.462 0.000 1.165 39 H CA -0.624 55.232 56.048 -0.320 0.000 1.154 39 H CB 1.361 30.974 29.762 -0.248 0.000 1.765 39 H HN 0.554 nan 8.280 nan 0.000 0.549 40 W N 1.363 122.613 121.300 -0.083 0.000 2.656 40 W HA 0.448 5.106 4.660 -0.003 0.000 0.327 40 W C -1.257 175.112 176.519 -0.250 0.000 1.041 40 W CA -0.610 56.720 57.345 -0.026 0.000 1.229 40 W CB 0.985 30.469 29.460 0.041 0.000 1.397 40 W HN 0.439 nan 8.180 nan 0.000 0.479 41 Y N 1.330 121.870 120.300 0.399 0.000 2.468 41 Y HA 0.368 4.916 4.550 -0.004 0.000 0.342 41 Y C 0.118 176.154 175.900 0.227 0.000 1.021 41 Y CA -1.223 57.030 58.100 0.256 0.000 1.079 41 Y CB 2.013 40.603 38.460 0.217 0.000 1.226 41 Y HN 0.284 nan 8.280 nan 0.000 0.460 42 Q N 3.085 122.997 119.800 0.188 0.000 2.322 42 Q HA 0.324 4.662 4.340 -0.004 0.000 0.265 42 Q C -1.450 174.512 176.000 -0.064 0.000 0.985 42 Q CA -0.799 54.928 55.803 -0.127 0.000 0.849 42 Q CB 1.612 30.214 28.738 -0.227 0.000 1.274 42 Q HN 0.788 nan 8.270 nan 0.000 0.449 43 Q N 3.770 123.492 119.800 -0.129 0.000 2.325 43 Q HA 0.363 4.701 4.340 -0.004 0.000 0.270 43 Q C -1.389 174.526 176.000 -0.142 0.000 1.020 43 Q CA -0.527 55.238 55.803 -0.064 0.000 0.785 43 Q CB 1.479 30.244 28.738 0.045 0.000 1.259 43 Q HN 0.486 nan 8.270 nan 0.000 0.452 44 K N 3.745 124.092 120.400 -0.089 0.000 2.098 44 K HA 0.459 4.777 4.320 -0.004 0.000 0.261 44 K C -2.480 174.113 176.600 -0.012 0.000 0.987 44 K CA -1.971 54.277 56.287 -0.066 0.000 0.916 44 K CB 0.987 33.487 32.500 -0.000 0.000 1.039 44 K HN 0.424 nan 8.250 nan 0.000 0.455 45 P HA -0.026 nan 4.420 nan 0.000 0.264 45 P C 0.226 177.557 177.300 0.051 0.000 1.193 45 P CA 0.644 63.783 63.100 0.065 0.000 0.763 45 P CB 0.453 32.242 31.700 0.149 0.000 0.810 46 G N 1.330 110.148 108.800 0.031 0.000 2.203 46 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.263 46 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.263 46 G C 0.042 174.947 174.900 0.009 0.000 1.012 46 G CA 0.115 45.226 45.100 0.019 0.000 0.749 46 G HN 0.507 nan 8.290 nan 0.000 0.512 47 K N -0.576 119.825 120.400 0.001 0.000 2.443 47 K HA 0.785 5.103 4.320 -0.004 0.000 0.251 47 K C 0.381 176.967 176.600 -0.023 0.000 0.972 47 K CA -0.135 56.149 56.287 -0.004 0.000 0.833 47 K CB 1.944 34.448 32.500 0.006 0.000 1.317 47 K HN 0.624 nan 8.250 nan 0.000 0.441 48 A N 2.460 125.265 122.820 -0.025 0.000 2.425 48 A HA 0.400 4.718 4.320 -0.004 0.000 0.242 48 A C -2.146 175.416 177.584 -0.037 0.000 1.077 48 A CA -0.773 51.236 52.037 -0.046 0.000 0.781 48 A CB -0.639 18.339 19.000 -0.036 0.000 1.020 48 A HN 0.315 nan 8.150 nan 0.000 0.494 49 P HA 0.160 nan 4.420 nan 0.000 0.268 49 P C -0.640 176.715 177.300 0.091 0.000 1.208 49 P CA 0.332 63.426 63.100 -0.010 0.000 0.777 49 P CB 0.370 31.970 31.700 -0.167 0.000 0.875 50 K N 1.534 122.040 120.400 0.177 0.000 2.378 50 K HA 0.392 4.709 4.320 -0.004 0.000 0.252 50 K C -0.804 175.919 176.600 0.204 0.000 0.931 50 K CA -1.134 55.258 56.287 0.176 0.000 0.794 50 K CB 1.589 34.150 32.500 0.101 0.000 1.181 50 K HN 0.260 nan 8.250 nan 0.000 0.425 51 L N 4.415 125.670 121.223 0.053 0.000 2.462 51 L HA 0.054 4.392 4.340 -0.004 0.000 0.272 51 L C 0.265 177.068 176.870 -0.111 0.000 1.166 51 L CA 0.689 55.330 54.840 -0.331 0.000 0.880 51 L CB 0.121 41.754 42.059 -0.711 0.000 1.142 51 L HN 0.770 nan 8.230 nan 0.000 0.473 52 L N 5.148 126.297 121.223 -0.123 0.000 2.349 52 L HA 0.285 4.622 4.340 -0.004 0.000 0.200 52 L C -0.066 176.844 176.870 0.067 0.000 1.064 52 L CA 0.180 55.001 54.840 -0.032 0.000 0.821 52 L CB 0.257 42.255 42.059 -0.103 0.000 1.027 52 L HN 0.462 nan 8.230 nan 0.000 0.476 53 I N -0.257 120.356 120.570 0.073 0.000 2.571 53 I HA 0.237 4.405 4.170 -0.004 0.000 0.289 53 I C -1.058 175.146 176.117 0.144 0.000 1.115 53 I CA -0.584 60.792 61.300 0.127 0.000 1.045 53 I CB 1.572 39.698 38.000 0.210 0.000 1.238 53 I HN 0.015 nan 8.210 nan 0.000 0.424 54 Y N 2.989 123.309 120.300 0.033 0.000 2.587 54 Y HA 0.610 5.158 4.550 -0.003 0.000 0.337 54 Y C 0.479 176.474 175.900 0.158 0.000 1.065 54 Y CA -1.696 56.436 58.100 0.052 0.000 1.126 54 Y CB 0.836 39.151 38.460 -0.243 0.000 1.279 54 Y HN 0.542 nan 8.280 nan 0.000 0.489 55 K N 1.982 122.617 120.400 0.392 0.000 3.540 55 K HA -0.239 4.079 4.320 -0.004 0.000 0.274 55 K C 0.207 176.773 176.600 -0.056 0.000 0.890 55 K CA 1.027 57.339 56.287 0.041 0.000 0.701 55 K CB -1.251 31.250 32.500 0.002 0.000 1.523 55 K HN 0.826 nan 8.250 nan 0.000 0.450 56 V N -3.115 116.789 119.914 -0.018 0.000 0.516 56 V HA -0.481 3.637 4.120 -0.004 0.000 0.092 56 V C 1.279 177.436 176.094 0.106 0.000 2.243 56 V CA 2.580 64.925 62.300 0.074 0.000 3.573 56 V CB -1.392 30.506 31.823 0.126 0.000 0.862 56 V HN 0.839 nan 8.190 nan 0.000 0.902 57 S N -1.317 114.377 115.700 -0.010 0.000 2.666 57 S HA 0.265 4.733 4.470 -0.004 0.000 0.239 57 S C 0.250 174.778 174.600 -0.120 0.000 1.031 57 S CA 0.075 58.257 58.200 -0.031 0.000 1.015 57 S CB 0.176 63.367 63.200 -0.015 0.000 0.981 57 S HN 0.671 nan 8.310 nan 0.000 0.547 58 N N 2.545 121.068 118.700 -0.295 0.000 2.472 58 N HA 0.278 5.016 4.740 -0.004 0.000 0.277 58 N C -0.711 174.604 175.510 -0.325 0.000 1.081 58 N CA -0.094 52.670 53.050 -0.476 0.000 0.973 58 N CB 0.950 38.724 38.487 -1.187 0.000 1.105 58 N HN 0.331 nan 8.380 nan 0.000 0.470 59 R N 1.690 122.128 120.500 -0.102 0.000 2.254 59 R HA 0.222 4.560 4.340 -0.004 0.000 0.318 59 R C -0.018 176.414 176.300 0.221 0.000 1.031 59 R CA -0.473 55.665 56.100 0.063 0.000 0.905 59 R CB 0.814 31.152 30.300 0.064 0.000 1.050 59 R HN 0.479 nan 8.270 nan 0.000 0.456 60 F N 1.306 121.340 119.950 0.140 0.000 2.444 60 F HA 0.040 4.565 4.527 -0.004 0.000 0.331 60 F C 0.509 176.366 175.800 0.096 0.000 1.167 60 F CA -0.100 58.012 58.000 0.186 0.000 1.262 60 F CB 0.938 40.013 39.000 0.125 0.000 1.196 60 F HN 0.450 nan 8.300 nan 0.000 0.583 61 S N 2.635 117.889 115.700 -0.744 0.000 2.626 61 S HA 0.244 4.711 4.470 -0.004 0.000 0.303 61 S C 0.875 175.321 174.600 -0.255 0.000 1.256 61 S CA 0.642 58.531 58.200 -0.518 0.000 1.069 61 S CB 0.045 62.820 63.200 -0.708 0.000 0.807 61 S HN 1.277 nan 8.310 nan 0.000 0.500 62 G N 1.621 110.358 108.800 -0.105 0.000 2.176 62 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.253 62 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.253 62 G C 0.105 175.028 174.900 0.038 0.000 0.979 62 G CA -0.029 45.056 45.100 -0.025 0.000 0.641 62 G HN 0.766 nan 8.290 nan 0.000 0.530 63 V N 2.646 122.596 119.914 0.059 0.000 2.461 63 V HA 0.416 4.534 4.120 -0.004 0.000 0.275 63 V C -1.058 175.139 176.094 0.172 0.000 1.047 63 V CA -1.204 61.163 62.300 0.112 0.000 0.955 63 V CB 1.207 33.089 31.823 0.098 0.000 0.988 63 V HN 0.174 nan 8.190 nan 0.000 0.471 64 P HA 0.073 nan 4.420 nan 0.000 0.268 64 P C 0.742 178.172 177.300 0.217 0.000 1.208 64 P CA -0.073 63.161 63.100 0.223 0.000 0.777 64 P CB 0.475 32.319 31.700 0.239 0.000 0.875 65 S N 1.489 117.243 115.700 0.089 0.000 2.561 65 S HA -0.090 4.378 4.470 -0.004 0.000 0.225 65 S C 1.426 176.019 174.600 -0.011 0.000 0.977 65 S CA 0.029 58.258 58.200 0.048 0.000 0.926 65 S CB -0.635 62.575 63.200 0.017 0.000 0.769 65 S HN 0.530 nan 8.310 nan 0.000 0.533 66 R N -0.175 120.270 120.500 -0.092 0.000 2.235 66 R HA 0.144 4.482 4.340 -0.004 0.000 0.213 66 R C -0.539 175.550 176.300 -0.351 0.000 1.059 66 R CA 0.345 56.292 56.100 -0.255 0.000 0.997 66 R CB -0.519 29.556 30.300 -0.375 0.000 0.884 66 R HN 0.401 nan 8.270 nan 0.000 0.462 67 F N 2.036 121.956 119.950 -0.049 0.000 2.410 67 F HA 0.336 4.861 4.527 -0.003 0.000 0.349 67 F C 0.314 176.063 175.800 -0.086 0.000 1.117 67 F CA -0.432 57.520 58.000 -0.080 0.000 1.104 67 F CB 1.717 40.697 39.000 -0.034 0.000 1.122 67 F HN 0.079 nan 8.300 nan 0.000 0.483 68 S N 1.432 117.155 115.700 0.038 0.000 2.541 68 S HA 0.874 5.341 4.470 -0.004 0.000 0.271 68 S C -0.714 173.835 174.600 -0.086 0.000 1.133 68 S CA -0.881 57.310 58.200 -0.015 0.000 0.876 68 S CB 1.630 64.814 63.200 -0.027 0.000 1.105 68 S HN 0.894 nan 8.310 nan 0.000 0.470 69 G N 0.759 109.534 108.800 -0.042 0.000 2.416 69 G HA2 0.696 4.654 3.960 -0.004 0.000 0.329 69 G HA3 0.696 4.654 3.960 -0.004 0.000 0.329 69 G C -0.479 174.456 174.900 0.059 0.000 1.173 69 G CA -0.507 44.591 45.100 -0.005 0.000 0.929 69 G HN 1.464 nan 8.290 nan 0.000 0.475 70 S N -0.329 115.440 115.700 0.115 0.000 2.685 70 S HA 0.973 5.441 4.470 -0.004 0.000 0.282 70 S C 0.050 174.775 174.600 0.208 0.000 1.159 70 S CA -0.149 58.121 58.200 0.115 0.000 0.833 70 S CB 1.735 64.959 63.200 0.039 0.000 1.151 70 S HN 2.505 nan 8.310 nan 0.000 0.485 71 G N -0.074 108.784 108.800 0.098 0.000 2.384 71 G HA2 0.454 4.412 3.960 -0.004 0.000 0.668 71 G HA3 0.454 4.412 3.960 -0.004 0.000 0.668 71 G C -0.653 174.172 174.900 -0.124 0.000 1.280 71 G CA -0.017 45.043 45.100 -0.066 0.000 0.992 71 G HN 2.372 nan 8.290 nan 0.000 0.512 72 S N -1.786 113.607 115.700 -0.512 0.000 2.597 72 S HA 0.862 5.330 4.470 -0.004 0.000 0.274 72 S C 1.062 175.371 174.600 -0.485 0.000 1.132 72 S CA 0.700 58.722 58.200 -0.296 0.000 0.835 72 S CB 1.198 64.337 63.200 -0.102 0.000 1.092 72 S HN 3.086 nan 8.310 nan 0.000 0.457 73 G N 1.748 110.461 108.800 -0.144 0.000 3.879 73 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.318 73 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.318 73 G C 0.874 175.759 174.900 -0.025 0.000 1.344 73 G CA 1.623 46.681 45.100 -0.070 0.000 1.024 73 G HN 2.343 nan 8.290 nan 0.000 0.681 74 T N -3.110 111.327 114.554 -0.196 0.000 3.087 74 T HA 0.462 4.809 4.350 -0.004 0.000 0.283 74 T C -0.159 174.472 174.700 -0.115 0.000 0.956 74 T CA 1.008 63.099 62.100 -0.016 0.000 0.894 74 T CB 0.997 69.870 68.868 0.008 0.000 1.160 74 T HN 0.442 nan 8.240 nan 0.000 0.532 75 D N 0.620 120.706 120.400 -0.524 0.000 2.593 75 D HA 0.632 5.270 4.640 -0.004 0.000 0.251 75 D C -1.492 174.451 176.300 -0.595 0.000 1.140 75 D CA -0.312 53.492 54.000 -0.327 0.000 0.855 75 D CB 1.596 42.289 40.800 -0.178 0.000 1.267 75 D HN 0.224 nan 8.370 nan 0.000 0.532 76 F N 0.120 120.149 119.950 0.132 0.000 2.599 76 F HA 0.474 4.999 4.527 -0.003 0.000 0.311 76 F C 0.316 176.312 175.800 0.328 0.000 1.076 76 F CA -0.614 57.519 58.000 0.222 0.000 0.937 76 F CB 2.494 41.645 39.000 0.251 0.000 1.282 76 F HN -0.105 nan 8.300 nan 0.000 0.460 77 T N 2.928 117.748 114.554 0.443 0.000 2.881 77 T HA 0.532 4.880 4.350 -0.004 0.000 0.290 77 T C -1.683 172.912 174.700 -0.176 0.000 1.000 77 T CA -0.463 61.724 62.100 0.146 0.000 0.978 77 T CB 1.761 70.656 68.868 0.045 0.000 0.997 77 T HN 0.442 nan 8.240 nan 0.000 0.443 78 L N 3.394 124.234 121.223 -0.639 0.000 2.287 78 L HA 0.666 5.004 4.340 -0.004 0.000 0.287 78 L C -0.392 176.214 176.870 -0.440 0.000 1.022 78 L CA 0.159 54.480 54.840 -0.866 0.000 0.814 78 L CB 1.339 42.458 42.059 -1.566 0.000 1.217 78 L HN 0.615 nan 8.230 nan 0.000 0.420 79 T N 6.528 120.905 114.554 -0.295 0.000 2.779 79 T HA 0.550 4.898 4.350 -0.004 0.000 0.280 79 T C -0.058 174.512 174.700 -0.216 0.000 0.987 79 T CA -0.084 61.889 62.100 -0.212 0.000 0.966 79 T CB 0.648 69.427 68.868 -0.148 0.000 0.933 79 T HN 0.410 nan 8.240 nan 0.000 0.442 80 I N 3.189 123.605 120.570 -0.257 0.000 2.291 80 I HA 0.169 4.337 4.170 -0.004 0.000 0.290 80 I C 1.684 177.635 176.117 -0.276 0.000 1.050 80 I CA -0.409 60.672 61.300 -0.366 0.000 1.245 80 I CB 1.266 39.022 38.000 -0.407 0.000 1.405 80 I HN 0.734 nan 8.210 nan 0.000 0.478 81 S N 3.000 118.544 115.700 -0.261 0.000 2.423 81 S HA -0.072 4.395 4.470 -0.004 0.000 0.231 81 S C 0.980 175.486 174.600 -0.156 0.000 1.014 81 S CA 0.667 58.763 58.200 -0.174 0.000 0.965 81 S CB 0.086 63.200 63.200 -0.143 0.000 0.785 81 S HN 0.590 nan 8.310 nan 0.000 0.495 82 S N 0.537 116.121 115.700 -0.193 0.000 2.381 82 S HA 0.451 4.918 4.470 -0.004 0.000 0.193 82 S C -0.884 173.624 174.600 -0.155 0.000 1.287 82 S CA -0.811 57.303 58.200 -0.144 0.000 1.199 82 S CB 0.129 63.261 63.200 -0.115 0.000 1.214 82 S HN 0.414 nan 8.310 nan 0.000 0.444 83 L N 4.321 125.467 121.223 -0.128 0.000 2.525 83 L HA 0.341 4.679 4.340 -0.004 0.000 0.278 83 L C -0.022 176.813 176.870 -0.058 0.000 1.218 83 L CA 1.369 56.150 54.840 -0.099 0.000 0.878 83 L CB 0.466 42.491 42.059 -0.057 0.000 1.127 83 L HN 0.603 nan 8.230 nan 0.000 0.492 84 Q N 5.518 125.302 119.800 -0.027 0.000 2.433 84 Q HA 0.403 4.740 4.340 -0.004 0.000 0.279 84 Q C -1.913 174.114 176.000 0.046 0.000 1.105 84 Q CA -1.932 53.873 55.803 0.002 0.000 0.815 84 Q CB 1.225 29.966 28.738 0.006 0.000 1.403 84 Q HN 0.318 nan 8.270 nan 0.000 0.435 85 P HA -0.205 nan 4.420 nan 0.000 0.216 85 P C 0.899 178.256 177.300 0.095 0.000 1.150 85 P CA 1.456 64.576 63.100 0.034 0.000 0.843 85 P CB 0.299 31.991 31.700 -0.012 0.000 0.787 86 E N -0.551 119.711 120.200 0.103 0.000 2.515 86 E HA -0.164 4.184 4.350 -0.004 0.000 0.201 86 E C 0.435 177.167 176.600 0.219 0.000 1.071 86 E CA 0.964 57.451 56.400 0.145 0.000 0.880 86 E CB -0.890 28.882 29.700 0.119 0.000 0.828 86 E HN 0.262 nan 8.360 nan 0.000 0.540 87 D N 0.570 121.119 120.400 0.248 0.000 2.340 87 D HA 0.014 4.652 4.640 -0.004 0.000 0.220 87 D C 0.025 176.545 176.300 0.366 0.000 1.039 87 D CA -0.131 54.082 54.000 0.354 0.000 0.866 87 D CB -0.475 40.500 40.800 0.291 0.000 0.913 87 D HN 0.213 nan 8.370 nan 0.000 0.523 88 F N 1.755 121.801 119.950 0.160 0.000 2.571 88 F HA 0.254 4.778 4.527 -0.004 0.000 0.390 88 F C 0.206 176.060 175.800 0.091 0.000 1.043 88 F CA -0.092 57.986 58.000 0.130 0.000 1.164 88 F CB 0.128 39.163 39.000 0.058 0.000 1.049 88 F HN -0.047 nan 8.300 nan 0.000 0.552 89 A N 3.781 126.231 122.820 -0.616 0.000 2.456 89 A HA 0.573 4.891 4.320 -0.004 0.000 0.294 89 A C -0.955 176.315 177.584 -0.524 0.000 1.057 89 A CA -0.825 50.799 52.037 -0.688 0.000 0.623 89 A CB 0.732 19.362 19.000 -0.616 0.000 1.338 89 A HN 0.503 nan 8.150 nan 0.000 0.464 90 T N 1.118 115.395 114.554 -0.462 0.000 2.771 90 T HA 0.623 4.971 4.350 -0.004 0.000 0.281 90 T C -1.378 173.082 174.700 -0.399 0.000 0.982 90 T CA 0.289 62.197 62.100 -0.319 0.000 0.978 90 T CB 0.254 68.984 68.868 -0.229 0.000 0.930 90 T HN 0.351 nan 8.240 nan 0.000 0.447 91 Y N 1.817 122.028 120.300 -0.149 0.000 2.352 91 Y HA 0.545 5.093 4.550 -0.004 0.000 0.339 91 Y C -0.531 175.361 175.900 -0.014 0.000 0.992 91 Y CA -1.007 57.123 58.100 0.050 0.000 1.100 91 Y CB 1.198 39.735 38.460 0.129 0.000 1.192 91 Y HN 0.586 nan 8.280 nan 0.000 0.458 92 Y N 1.692 122.264 120.300 0.452 0.000 2.391 92 Y HA 0.479 5.027 4.550 -0.003 0.000 0.341 92 Y C 0.109 176.185 175.900 0.293 0.000 0.965 92 Y CA -1.459 56.855 58.100 0.356 0.000 1.067 92 Y CB 1.274 39.911 38.460 0.295 0.000 1.199 92 Y HN 0.764 nan 8.280 nan 0.000 0.450 93 c N 0.472 119.109 118.600 0.061 0.000 2.520 93 c HA 0.874 5.442 4.570 -0.004 0.000 0.376 93 c C 0.366 174.376 174.090 -0.133 0.000 1.268 93 c CA -0.604 55.386 56.329 -0.565 0.000 2.414 93 c CB 0.865 42.699 42.510 -1.127 0.000 2.521 93 c HN 0.827 nan 8.230 nan 0.000 0.618 94 S N 1.004 116.517 115.700 -0.313 0.000 2.537 94 S HA 0.687 5.154 4.470 -0.004 0.000 0.270 94 S C -1.472 172.835 174.600 -0.489 0.000 1.142 94 S CA -0.410 57.586 58.200 -0.341 0.000 0.870 94 S CB 1.659 64.777 63.200 -0.136 0.000 1.112 94 S HN 1.128 nan 8.310 nan 0.000 0.466 95 Q N 2.050 121.550 119.800 -0.499 0.000 2.323 95 Q HA 0.572 4.910 4.340 -0.004 0.000 0.271 95 Q C -0.945 174.758 176.000 -0.495 0.000 1.048 95 Q CA -0.433 55.082 55.803 -0.479 0.000 0.792 95 Q CB 1.027 29.565 28.738 -0.334 0.000 1.280 95 Q HN 0.614 nan 8.270 nan 0.000 0.441 96 N N 0.842 119.199 118.700 -0.572 0.000 2.197 96 N HA -0.001 4.737 4.740 -0.004 0.000 0.228 96 N C 0.306 175.469 175.510 -0.579 0.000 1.212 96 N CA 0.601 53.085 53.050 -0.944 0.000 0.883 96 N CB 0.906 38.798 38.487 -0.992 0.000 1.107 96 N HN 0.841 nan 8.380 nan 0.000 0.519 97 T N -0.110 114.312 114.554 -0.220 0.000 2.942 97 T HA 0.143 4.490 4.350 -0.004 0.000 0.265 97 T C 0.587 175.360 174.700 0.122 0.000 1.062 97 T CA 0.810 62.938 62.100 0.047 0.000 1.139 97 T CB 0.213 69.219 68.868 0.230 0.000 0.883 97 T HN 0.002 nan 8.240 nan 0.000 0.468 98 L N 0.944 122.217 121.223 0.083 0.000 2.333 98 L HA 0.665 5.003 4.340 -0.004 0.000 0.263 98 L C -0.977 176.045 176.870 0.253 0.000 1.014 98 L CA -1.416 53.505 54.840 0.134 0.000 0.820 98 L CB 2.596 44.699 42.059 0.073 0.000 1.352 98 L HN -0.194 nan 8.230 nan 0.000 0.421 99 V N 1.603 121.633 119.914 0.194 0.000 2.427 99 V HA 0.392 4.510 4.120 -0.004 0.000 0.286 99 V C -1.824 174.303 176.094 0.055 0.000 1.034 99 V CA -1.315 61.061 62.300 0.127 0.000 0.893 99 V CB 0.980 32.807 31.823 0.006 0.000 0.982 99 V HN 0.653 nan 8.190 nan 0.000 0.452 100 P HA 0.163 nan 4.420 nan 0.000 0.275 100 P C -0.913 176.500 177.300 0.188 0.000 1.228 100 P CA -0.537 62.583 63.100 0.034 0.000 0.786 100 P CB 0.552 32.260 31.700 0.013 0.000 0.927 101 W N 2.077 123.325 121.300 -0.088 0.000 2.251 101 W HA 0.252 4.910 4.660 -0.003 0.000 0.327 101 W C 0.925 177.324 176.519 -0.201 0.000 1.361 101 W CA -0.077 57.169 57.345 -0.165 0.000 1.234 101 W CB -0.528 28.825 29.460 -0.178 0.000 1.212 101 W HN 0.366 nan 8.180 nan 0.000 0.557 102 T N 0.053 114.548 114.554 -0.098 0.000 2.907 102 T HA 0.859 5.206 4.350 -0.004 0.000 0.290 102 T C -1.180 173.318 174.700 -0.337 0.000 1.066 102 T CA -0.841 61.200 62.100 -0.098 0.000 1.012 102 T CB 2.003 70.871 68.868 -0.001 0.000 1.184 102 T HN 0.061 nan 8.240 nan 0.000 0.522 103 F N -0.624 119.332 119.950 0.010 0.000 2.588 103 F HA 0.669 5.194 4.527 -0.004 0.000 0.310 103 F C 0.973 176.813 175.800 0.067 0.000 1.082 103 F CA -0.786 57.224 58.000 0.017 0.000 0.929 103 F CB 2.076 41.060 39.000 -0.026 0.000 1.254 103 F HN 1.053 nan 8.300 nan 0.000 0.455 104 G N 0.463 109.443 108.800 0.301 0.000 2.683 104 G HA2 0.279 4.237 3.960 -0.004 0.000 0.260 104 G HA3 0.279 4.237 3.960 -0.004 0.000 0.260 104 G C 0.363 175.460 174.900 0.329 0.000 1.238 104 G CA -0.391 44.854 45.100 0.242 0.000 0.934 104 G HN 0.803 nan 8.290 nan 0.000 0.534 105 Q N -0.935 118.992 119.800 0.211 0.000 2.297 105 Q HA 0.356 4.694 4.340 -0.004 0.000 0.204 105 Q C 1.108 177.177 176.000 0.114 0.000 0.962 105 Q CA 0.514 56.426 55.803 0.182 0.000 0.879 105 Q CB -0.037 28.766 28.738 0.108 0.000 0.947 105 Q HN 1.404 nan 8.270 nan 0.000 0.462 106 G N -0.333 108.418 108.800 -0.082 0.000 2.788 106 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.686 106 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.686 106 G C -0.764 174.012 174.900 -0.208 0.000 1.147 106 G CA -0.445 44.300 45.100 -0.592 0.000 0.755 106 G HN 0.075 nan 8.290 nan 0.000 0.634 107 T N 2.171 116.639 114.554 -0.144 0.000 2.815 107 T HA 0.504 4.851 4.350 -0.004 0.000 0.289 107 T C 0.303 175.024 174.700 0.034 0.000 1.000 107 T CA -0.551 61.557 62.100 0.012 0.000 0.958 107 T CB 1.533 70.461 68.868 0.100 0.000 0.944 107 T HN 0.660 nan 8.240 nan 0.000 0.442 108 K N 3.049 123.463 120.400 0.025 0.000 2.316 108 K HA 0.461 4.779 4.320 -0.004 0.000 0.289 108 K C -0.780 175.880 176.600 0.100 0.000 1.070 108 K CA -0.397 55.906 56.287 0.027 0.000 0.928 108 K CB 0.451 32.974 32.500 0.038 0.000 1.039 108 K HN 0.322 nan 8.250 nan 0.000 0.480 109 V N 4.856 124.847 119.914 0.128 0.000 2.347 109 V HA 0.189 4.307 4.120 -0.004 0.000 0.280 109 V C -0.035 176.222 176.094 0.272 0.000 1.021 109 V CA -0.638 61.779 62.300 0.194 0.000 0.847 109 V CB 1.213 33.192 31.823 0.259 0.000 0.990 109 V HN 0.757 nan 8.190 nan 0.000 0.444 110 E N 5.232 125.616 120.200 0.306 0.000 2.204 110 E HA 0.417 4.765 4.350 -0.004 0.000 0.276 110 E C -0.799 175.980 176.600 0.299 0.000 0.974 110 E CA -0.655 55.996 56.400 0.419 0.000 0.815 110 E CB 1.897 31.827 29.700 0.384 0.000 1.119 110 E HN 0.745 nan 8.360 nan 0.000 0.393 111 I N 1.395 122.123 120.570 0.263 0.000 2.321 111 I HA 0.429 4.597 4.170 -0.004 0.000 0.291 111 I C -0.188 175.950 176.117 0.036 0.000 0.998 111 I CA -0.670 60.704 61.300 0.123 0.000 1.227 111 I CB 1.054 39.100 38.000 0.077 0.000 1.368 111 I HN 0.274 nan 8.210 nan 0.000 0.466 112 K N 6.597 127.016 120.400 0.031 0.000 2.202 112 K HA 0.407 4.725 4.320 -0.004 0.000 0.264 112 K C -0.415 176.031 176.600 -0.256 0.000 1.010 112 K CA -0.465 55.809 56.287 -0.022 0.000 0.940 112 K CB 0.982 33.538 32.500 0.095 0.000 0.983 112 K HN 0.768 nan 8.250 nan 0.000 0.475 113 R N 0.737 120.938 120.500 -0.498 0.000 2.733 113 R HA 0.148 4.485 4.340 -0.004 0.000 0.272 113 R C -1.200 174.956 176.300 -0.240 0.000 1.029 113 R CA -0.543 55.251 56.100 -0.510 0.000 0.888 113 R CB 1.370 31.156 30.300 -0.857 0.000 1.251 113 R HN 0.878 nan 8.270 nan 0.000 0.464 114 T N -0.483 114.013 114.554 -0.096 0.000 2.926 114 T HA 0.199 4.547 4.350 -0.004 0.000 0.307 114 T C 0.563 175.369 174.700 0.177 0.000 1.059 114 T CA -0.650 61.478 62.100 0.048 0.000 1.122 114 T CB 0.780 69.668 68.868 0.033 0.000 0.972 114 T HN 0.254 nan 8.240 nan 0.000 0.545 115 V N 2.273 122.325 119.914 0.229 0.000 2.506 115 V HA 0.371 4.489 4.120 -0.004 0.000 0.296 115 V C 0.861 177.109 176.094 0.256 0.000 1.004 115 V CA 0.043 62.516 62.300 0.288 0.000 1.150 115 V CB -1.241 30.688 31.823 0.177 0.000 0.911 115 V HN 1.189 nan 8.190 nan 0.000 0.476 116 A N 5.113 128.139 122.820 0.343 0.000 2.318 116 A HA 0.840 5.157 4.320 -0.004 0.000 0.317 116 A C 0.236 177.981 177.584 0.268 0.000 1.159 116 A CA -0.243 51.946 52.037 0.253 0.000 0.799 116 A CB 1.154 20.279 19.000 0.209 0.000 1.194 116 A HN 1.273 nan 8.150 nan 0.000 0.479 117 A N 4.449 127.373 122.820 0.173 0.000 2.388 117 A HA 0.688 5.006 4.320 -0.004 0.000 0.257 117 A C -2.237 175.356 177.584 0.015 0.000 1.095 117 A CA -1.337 50.755 52.037 0.093 0.000 0.791 117 A CB -0.243 18.806 19.000 0.081 0.000 1.029 117 A HN 0.627 nan 8.150 nan 0.000 0.489 118 P HA 0.192 nan 4.420 nan 0.000 0.275 118 P C -0.577 176.701 177.300 -0.036 0.000 1.228 118 P CA -0.147 62.945 63.100 -0.014 0.000 0.786 118 P CB 0.928 32.481 31.700 -0.245 0.000 0.927 119 S N 0.959 116.670 115.700 0.018 0.000 2.475 119 S HA 0.331 4.799 4.470 -0.004 0.000 0.281 119 S C 0.224 174.681 174.600 -0.239 0.000 1.198 119 S CA -0.624 57.502 58.200 -0.124 0.000 1.063 119 S CB 0.517 63.709 63.200 -0.013 0.000 0.972 119 S HN 0.197 nan 8.310 nan 0.000 0.486 120 V N 4.238 123.882 119.914 -0.451 0.000 2.472 120 V HA 0.600 4.718 4.120 -0.004 0.000 0.290 120 V C -0.777 174.887 176.094 -0.716 0.000 1.037 120 V CA -0.539 61.535 62.300 -0.378 0.000 0.908 120 V CB 0.538 32.206 31.823 -0.257 0.000 0.985 120 V HN 0.779 nan 8.190 nan 0.000 0.454 121 F N 3.853 123.754 119.950 -0.081 0.000 2.581 121 F HA 0.622 5.147 4.527 -0.004 0.000 0.311 121 F C -0.289 175.325 175.800 -0.310 0.000 1.113 121 F CA -0.493 57.370 58.000 -0.228 0.000 0.935 121 F CB 1.870 40.709 39.000 -0.268 0.000 1.232 121 F HN 0.335 nan 8.300 nan 0.000 0.445 122 I N 2.768 123.217 120.570 -0.201 0.000 2.525 122 I HA 0.616 4.784 4.170 -0.004 0.000 0.301 122 I C -1.608 174.290 176.117 -0.365 0.000 0.992 122 I CA -0.657 60.597 61.300 -0.076 0.000 1.162 122 I CB 1.195 39.299 38.000 0.174 0.000 1.332 122 I HN 0.464 nan 8.210 nan 0.000 0.458 123 F N 7.316 127.425 119.950 0.266 0.000 2.536 123 F HA 0.505 5.029 4.527 -0.003 0.000 0.322 123 F C -2.213 173.599 175.800 0.021 0.000 1.144 123 F CA -2.186 55.876 58.000 0.103 0.000 0.924 123 F CB 1.367 40.409 39.000 0.071 0.000 1.181 123 F HN 0.258 nan 8.300 nan 0.000 0.438 124 P HA 0.173 nan 4.420 nan 0.000 0.274 124 P C -2.585 174.604 177.300 -0.186 0.000 1.231 124 P CA -1.328 61.478 63.100 -0.491 0.000 0.790 124 P CB 0.209 31.301 31.700 -1.013 0.000 0.951 125 P HA -0.009 nan 4.420 nan 0.000 0.268 125 P C 0.239 177.438 177.300 -0.168 0.000 1.208 125 P CA 0.215 63.179 63.100 -0.226 0.000 0.777 125 P CB 0.141 31.583 31.700 -0.430 0.000 0.875 126 S N 0.566 116.190 115.700 -0.127 0.000 2.603 126 S HA 0.088 4.555 4.470 -0.004 0.000 0.268 126 S C 0.864 175.415 174.600 -0.081 0.000 1.317 126 S CA -0.368 57.778 58.200 -0.090 0.000 1.012 126 S CB 0.374 63.529 63.200 -0.075 0.000 0.926 126 S HN 0.317 nan 8.310 nan 0.000 0.539 127 D N 1.414 121.783 120.400 -0.052 0.000 2.133 127 D HA -0.162 4.476 4.640 -0.004 0.000 0.195 127 D C 2.155 178.433 176.300 -0.037 0.000 0.997 127 D CA 1.875 55.855 54.000 -0.032 0.000 0.840 127 D CB -0.223 40.566 40.800 -0.018 0.000 0.947 127 D HN 0.894 nan 8.370 nan 0.000 0.452 128 E N 0.736 120.912 120.200 -0.041 0.000 2.106 128 E HA -0.216 4.132 4.350 -0.004 0.000 0.192 128 E C 1.982 178.554 176.600 -0.046 0.000 0.984 128 E CA 0.753 57.131 56.400 -0.038 0.000 0.806 128 E CB -0.534 29.145 29.700 -0.035 0.000 0.750 128 E HN 0.381 nan 8.360 nan 0.000 0.458 129 Q N 0.194 119.955 119.800 -0.064 0.000 2.172 129 Q HA -0.088 4.250 4.340 -0.004 0.000 0.200 129 Q C 2.077 178.028 176.000 -0.081 0.000 0.964 129 Q CA 0.462 56.220 55.803 -0.075 0.000 0.855 129 Q CB 0.107 28.786 28.738 -0.097 0.000 0.918 129 Q HN 0.193 nan 8.270 nan 0.000 0.444 130 L N 1.115 122.286 121.223 -0.086 0.000 2.217 130 L HA -0.090 4.248 4.340 -0.004 0.000 0.211 130 L C 1.792 178.645 176.870 -0.029 0.000 1.107 130 L CA 1.648 56.445 54.840 -0.072 0.000 0.783 130 L CB -0.242 41.782 42.059 -0.058 0.000 0.919 130 L HN 0.083 nan 8.230 nan 0.000 0.442 131 K N -1.089 119.296 120.400 -0.026 0.000 2.442 131 K HA -0.031 4.287 4.320 -0.004 0.000 0.198 131 K C 1.593 178.184 176.600 -0.015 0.000 1.042 131 K CA 1.140 57.419 56.287 -0.014 0.000 0.958 131 K CB -0.056 32.436 32.500 -0.014 0.000 0.766 131 K HN 0.423 nan 8.250 nan 0.000 0.474 132 S N -1.292 114.393 115.700 -0.025 0.000 2.568 132 S HA 0.229 4.696 4.470 -0.004 0.000 0.232 132 S C 1.198 175.785 174.600 -0.022 0.000 0.975 132 S CA 0.097 58.283 58.200 -0.023 0.000 0.949 132 S CB 0.750 63.933 63.200 -0.029 0.000 0.829 132 S HN 0.372 nan 8.310 nan 0.000 0.479 133 G N 0.621 109.409 108.800 -0.019 0.000 2.199 133 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.254 133 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.254 133 G C 0.149 175.037 174.900 -0.021 0.000 0.982 133 G CA 0.264 45.358 45.100 -0.010 0.000 0.632 133 G HN 0.726 nan 8.290 nan 0.000 0.529 134 T N -0.029 114.497 114.554 -0.047 0.000 2.940 134 T HA 0.799 5.146 4.350 -0.004 0.000 0.288 134 T C -0.107 174.511 174.700 -0.136 0.000 1.033 134 T CA 0.231 62.289 62.100 -0.070 0.000 1.033 134 T CB 2.225 71.054 68.868 -0.064 0.000 1.079 134 T HN 1.560 nan 8.240 nan 0.000 0.496 135 A N 1.578 124.290 122.820 -0.181 0.000 2.569 135 A HA 0.628 4.945 4.320 -0.004 0.000 0.282 135 A C -0.257 177.155 177.584 -0.287 0.000 1.165 135 A CA -0.748 51.078 52.037 -0.352 0.000 0.747 135 A CB 0.743 19.374 19.000 -0.614 0.000 1.215 135 A HN 0.614 nan 8.150 nan 0.000 0.431 136 S N 1.239 116.799 115.700 -0.233 0.000 2.438 136 S HA 0.516 4.984 4.470 -0.004 0.000 0.293 136 S C 0.084 174.596 174.600 -0.146 0.000 1.141 136 S CA -0.470 57.629 58.200 -0.168 0.000 1.080 136 S CB 1.163 64.299 63.200 -0.107 0.000 0.978 136 S HN 0.618 nan 8.310 nan 0.000 0.479 137 V N 3.888 123.717 119.914 -0.143 0.000 2.394 137 V HA 0.493 4.610 4.120 -0.004 0.000 0.282 137 V C -0.083 176.085 176.094 0.124 0.000 1.031 137 V CA -0.732 61.577 62.300 0.015 0.000 0.881 137 V CB 1.303 33.142 31.823 0.026 0.000 0.982 137 V HN 0.621 nan 8.190 nan 0.000 0.451 138 V N 3.638 123.780 119.914 0.380 0.000 2.495 138 V HA 0.416 4.534 4.120 -0.004 0.000 0.298 138 V C -0.255 176.248 176.094 0.681 0.000 1.031 138 V CA -0.446 62.145 62.300 0.486 0.000 0.871 138 V CB 1.858 33.882 31.823 0.334 0.000 0.988 138 V HN 1.036 nan 8.190 nan 0.000 0.432 139 c N 6.759 125.737 118.600 0.629 0.000 2.319 139 c HA 0.610 5.178 4.570 -0.004 0.000 0.323 139 c C -0.343 173.947 174.090 0.334 0.000 1.277 139 c CA -0.619 55.936 56.329 0.376 0.000 1.517 139 c CB -0.018 42.524 42.510 0.053 0.000 2.206 139 c HN 0.925 nan 8.230 nan 0.000 0.486 140 L N 6.406 127.852 121.223 0.372 0.000 2.282 140 L HA 0.602 4.939 4.340 -0.004 0.000 0.288 140 L C -1.291 175.764 176.870 0.309 0.000 1.033 140 L CA -0.523 54.552 54.840 0.392 0.000 0.807 140 L CB 1.199 43.593 42.059 0.559 0.000 1.209 140 L HN 0.610 nan 8.230 nan 0.000 0.423 141 L N 5.258 126.642 121.223 0.268 0.000 2.298 141 L HA 0.417 4.754 4.340 -0.004 0.000 0.284 141 L C -0.274 176.849 176.870 0.422 0.000 1.013 141 L CA -0.084 54.901 54.840 0.242 0.000 0.824 141 L CB 1.190 43.286 42.059 0.062 0.000 1.221 141 L HN 0.480 nan 8.230 nan 0.000 0.418 142 N N 3.008 121.929 118.700 0.368 0.000 2.408 142 N HA 0.367 5.105 4.740 -0.004 0.000 0.280 142 N C -0.765 174.888 175.510 0.239 0.000 1.002 142 N CA -0.302 52.932 53.050 0.307 0.000 0.907 142 N CB 0.752 39.453 38.487 0.357 0.000 1.161 142 N HN 0.397 nan 8.380 nan 0.000 0.488 143 N N 1.777 120.524 118.700 0.078 0.000 2.608 143 N HA -0.227 4.511 4.740 -0.004 0.000 0.273 143 N C -1.349 174.197 175.510 0.061 0.000 1.133 143 N CA 0.905 53.948 53.050 -0.012 0.000 0.726 143 N CB -1.496 37.009 38.487 0.030 0.000 0.890 143 N HN 0.481 nan 8.380 nan 0.000 0.548 144 F N -1.295 118.689 119.950 0.057 0.000 2.579 144 F HA 0.827 5.351 4.527 -0.004 0.000 0.324 144 F C -0.501 175.445 175.800 0.243 0.000 1.058 144 F CA -1.398 56.616 58.000 0.023 0.000 0.944 144 F CB 1.479 40.308 39.000 -0.286 0.000 1.245 144 F HN 0.058 nan 8.300 nan 0.000 0.477 145 Y N 1.999 122.548 120.300 0.415 0.000 2.479 145 Y HA 0.598 5.145 4.550 -0.004 0.000 0.338 145 Y C -2.964 173.256 175.900 0.533 0.000 1.055 145 Y CA -2.322 56.043 58.100 0.441 0.000 1.023 145 Y CB 2.700 41.301 38.460 0.235 0.000 1.287 145 Y HN 0.457 nan 8.280 nan 0.000 0.447 146 P HA 0.301 nan 4.420 nan 0.000 0.293 146 P C 0.147 177.385 177.300 -0.103 0.000 1.304 146 P CA -0.288 62.243 63.100 -0.948 0.000 0.767 146 P CB 1.014 32.257 31.700 -0.761 0.000 1.247 147 R N -0.454 119.852 120.500 -0.324 0.000 2.096 147 R HA -0.106 4.232 4.340 -0.004 0.000 0.235 147 R C -0.021 176.288 176.300 0.015 0.000 1.127 147 R CA 1.227 57.141 56.100 -0.310 0.000 0.968 147 R CB -0.403 29.418 30.300 -0.798 0.000 0.861 147 R HN 0.465 nan 8.270 nan 0.000 0.440 148 E N 0.355 120.512 120.200 -0.071 0.000 2.415 148 E HA 0.202 4.550 4.350 -0.004 0.000 0.260 148 E C -0.994 175.580 176.600 -0.043 0.000 1.016 148 E CA 0.445 56.803 56.400 -0.069 0.000 0.924 148 E CB 1.382 31.016 29.700 -0.109 0.000 0.961 148 E HN 0.375 nan 8.360 nan 0.000 0.459 149 A N 3.676 126.457 122.820 -0.065 0.000 2.572 149 A HA 0.630 4.948 4.320 -0.004 0.000 0.295 149 A C -0.936 176.591 177.584 -0.095 0.000 1.072 149 A CA -0.898 51.079 52.037 -0.100 0.000 0.691 149 A CB 1.457 20.268 19.000 -0.314 0.000 1.291 149 A HN 0.427 nan 8.150 nan 0.000 0.404 150 K N 1.112 121.454 120.400 -0.097 0.000 2.394 150 K HA 0.566 4.884 4.320 -0.004 0.000 0.260 150 K C -1.423 175.113 176.600 -0.107 0.000 0.967 150 K CA -0.422 55.816 56.287 -0.080 0.000 0.855 150 K CB 1.881 34.341 32.500 -0.066 0.000 1.101 150 K HN 0.427 nan 8.250 nan 0.000 0.433 151 V N 4.823 124.681 119.914 -0.094 0.000 2.328 151 V HA 0.199 4.316 4.120 -0.004 0.000 0.278 151 V C -0.252 175.769 176.094 -0.123 0.000 1.021 151 V CA -0.758 61.450 62.300 -0.152 0.000 0.838 151 V CB 1.154 32.892 31.823 -0.142 0.000 0.999 151 V HN 0.679 nan 8.190 nan 0.000 0.447 152 Q N 3.581 123.279 119.800 -0.170 0.000 2.271 152 Q HA 0.372 4.710 4.340 -0.004 0.000 0.258 152 Q C -1.245 174.651 176.000 -0.173 0.000 0.936 152 Q CA -0.404 55.345 55.803 -0.090 0.000 0.909 152 Q CB 2.342 31.044 28.738 -0.060 0.000 1.253 152 Q HN 0.697 nan 8.270 nan 0.000 0.440 153 W N 2.154 123.449 121.300 -0.007 0.000 2.376 153 W HA 0.343 5.001 4.660 -0.004 0.000 0.322 153 W C 0.199 176.695 176.519 -0.038 0.000 1.160 153 W CA -0.382 56.960 57.345 -0.005 0.000 1.218 153 W CB 1.090 30.564 29.460 0.024 0.000 1.205 153 W HN 0.208 nan 8.180 nan 0.000 0.559 154 K N 2.599 123.109 120.400 0.184 0.000 2.502 154 K HA 0.501 4.818 4.320 -0.004 0.000 0.254 154 K C -1.421 175.154 176.600 -0.041 0.000 0.947 154 K CA -0.848 55.462 56.287 0.037 0.000 0.834 154 K CB 2.082 34.566 32.500 -0.027 0.000 1.112 154 K HN 0.153 nan 8.250 nan 0.000 0.427 155 V N 3.161 122.983 119.914 -0.153 0.000 2.357 155 V HA 0.094 4.212 4.120 -0.004 0.000 0.284 155 V C -0.179 175.700 176.094 -0.359 0.000 1.018 155 V CA -0.744 61.310 62.300 -0.410 0.000 0.841 155 V CB 1.249 32.754 31.823 -0.531 0.000 0.991 155 V HN 0.838 nan 8.190 nan 0.000 0.437 156 D N 5.005 125.218 120.400 -0.312 0.000 2.704 156 D HA -0.219 4.419 4.640 -0.004 0.000 0.232 156 D C 1.110 177.353 176.300 -0.096 0.000 1.183 156 D CA 1.217 55.133 54.000 -0.139 0.000 0.647 156 D CB -0.683 40.121 40.800 0.007 0.000 1.013 156 D HN 0.847 nan 8.370 nan 0.000 0.415 157 N N -2.729 115.910 118.700 -0.101 0.000 2.961 157 N HA -0.241 4.497 4.740 -0.004 0.000 0.223 157 N C 0.231 175.704 175.510 -0.062 0.000 0.866 157 N CA 1.507 54.516 53.050 -0.068 0.000 1.030 157 N CB -1.212 37.246 38.487 -0.048 0.000 1.037 157 N HN 0.564 nan 8.380 nan 0.000 0.608 158 A N 1.127 123.897 122.820 -0.083 0.000 2.410 158 A HA 0.438 4.756 4.320 -0.004 0.000 0.292 158 A C 0.512 178.065 177.584 -0.052 0.000 1.232 158 A CA -0.294 51.701 52.037 -0.069 0.000 0.893 158 A CB 0.102 19.047 19.000 -0.091 0.000 1.131 158 A HN 0.318 nan 8.150 nan 0.000 0.530 159 L N 3.135 124.345 121.223 -0.023 0.000 2.534 159 L HA 0.109 4.447 4.340 -0.004 0.000 0.271 159 L C 0.197 177.080 176.870 0.020 0.000 1.178 159 L CA 0.773 55.617 54.840 0.007 0.000 0.907 159 L CB 0.079 42.140 42.059 0.004 0.000 1.164 159 L HN 0.680 nan 8.230 nan 0.000 0.482 160 Q N 3.434 123.272 119.800 0.063 0.000 2.260 160 Q HA 0.513 4.851 4.340 -0.004 0.000 0.242 160 Q C -0.613 175.429 176.000 0.069 0.000 0.932 160 Q CA -0.303 55.537 55.803 0.061 0.000 0.891 160 Q CB 1.668 30.466 28.738 0.099 0.000 1.222 160 Q HN 0.788 nan 8.270 nan 0.000 0.453 161 S N -1.489 114.236 115.700 0.042 0.000 2.533 161 S HA 0.534 5.002 4.470 -0.004 0.000 0.271 161 S C 0.216 174.832 174.600 0.026 0.000 1.143 161 S CA 0.307 58.532 58.200 0.041 0.000 0.891 161 S CB 1.283 64.501 63.200 0.031 0.000 1.105 161 S HN 0.843 nan 8.310 nan 0.000 0.468 162 G N 2.966 111.784 108.800 0.030 0.000 2.212 162 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.266 162 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.266 162 G C 0.108 175.013 174.900 0.007 0.000 0.978 162 G CA 0.741 45.852 45.100 0.019 0.000 0.632 162 G HN 1.068 nan 8.290 nan 0.000 0.537 163 N N -0.239 118.458 118.700 -0.004 0.000 2.401 163 N HA 0.485 5.223 4.740 -0.004 0.000 0.264 163 N C -0.220 175.244 175.510 -0.076 0.000 1.238 163 N CA 0.368 53.396 53.050 -0.038 0.000 0.889 163 N CB 0.873 39.330 38.487 -0.049 0.000 1.196 163 N HN 0.245 nan 8.380 nan 0.000 0.511 164 S N -0.182 115.505 115.700 -0.021 0.000 2.548 164 S HA 0.502 4.969 4.470 -0.004 0.000 0.286 164 S C -1.504 173.127 174.600 0.052 0.000 1.098 164 S CA -0.480 57.721 58.200 0.002 0.000 0.930 164 S CB 1.729 65.008 63.200 0.132 0.000 1.070 164 S HN 0.282 nan 8.310 nan 0.000 0.480 165 Q N 1.901 121.747 119.800 0.077 0.000 2.263 165 Q HA 0.297 4.635 4.340 -0.004 0.000 0.266 165 Q C -1.466 174.608 176.000 0.123 0.000 1.002 165 Q CA -0.449 55.404 55.803 0.084 0.000 0.790 165 Q CB 2.140 30.908 28.738 0.051 0.000 1.272 165 Q HN 0.624 nan 8.270 nan 0.000 0.435 166 E N 1.047 121.318 120.200 0.119 0.000 2.249 166 E HA 0.350 4.698 4.350 -0.004 0.000 0.280 166 E C -0.874 175.791 176.600 0.107 0.000 1.016 166 E CA -0.222 56.254 56.400 0.127 0.000 0.830 166 E CB 1.798 31.566 29.700 0.114 0.000 1.081 166 E HN 0.200 nan 8.360 nan 0.000 0.395 167 S N 2.154 117.926 115.700 0.119 0.000 2.500 167 S HA 0.463 4.930 4.470 -0.004 0.000 0.301 167 S C -0.876 173.803 174.600 0.131 0.000 1.092 167 S CA -0.705 57.560 58.200 0.109 0.000 1.030 167 S CB 0.995 64.251 63.200 0.094 0.000 1.031 167 S HN 0.253 nan 8.310 nan 0.000 0.483 168 V N 3.957 123.947 119.914 0.128 0.000 2.555 168 V HA 0.483 4.600 4.120 -0.004 0.000 0.302 168 V C 0.467 176.647 176.094 0.143 0.000 1.038 168 V CA -0.815 61.577 62.300 0.153 0.000 0.887 168 V CB 1.828 33.737 31.823 0.143 0.000 0.991 168 V HN 0.907 nan 8.190 nan 0.000 0.434 169 T N 2.919 117.556 114.554 0.139 0.000 2.898 169 T HA 0.203 4.551 4.350 -0.004 0.000 0.301 169 T C 0.159 174.944 174.700 0.142 0.000 1.049 169 T CA -0.075 62.085 62.100 0.101 0.000 1.095 169 T CB 0.734 69.622 68.868 0.033 0.000 0.976 169 T HN 0.782 nan 8.240 nan 0.000 0.539 170 E N 1.384 121.643 120.200 0.099 0.000 2.418 170 E HA 0.027 4.375 4.350 -0.004 0.000 0.261 170 E C 0.260 176.680 176.600 -0.299 0.000 1.070 170 E CA 0.056 56.503 56.400 0.077 0.000 0.931 170 E CB 0.418 30.241 29.700 0.206 0.000 0.954 170 E HN 0.476 nan 8.360 nan 0.000 0.439 171 Q N 2.186 121.483 119.800 -0.838 0.000 2.315 171 Q HA -0.105 4.232 4.340 -0.004 0.000 0.289 171 Q C -0.441 175.015 176.000 -0.906 0.000 1.044 171 Q CA 0.098 55.095 55.803 -1.343 0.000 0.920 171 Q CB 0.533 28.285 28.738 -1.644 0.000 1.214 171 Q HN 0.503 nan 8.270 nan 0.000 0.392 172 D N 1.662 121.690 120.400 -0.621 0.000 2.425 172 D HA -0.046 4.592 4.640 -0.004 0.000 0.247 172 D C 0.539 176.683 176.300 -0.260 0.000 1.147 172 D CA 0.254 54.050 54.000 -0.341 0.000 0.879 172 D CB 0.936 41.583 40.800 -0.256 0.000 1.179 172 D HN 0.699 nan 8.370 nan 0.000 0.456 173 S N 3.001 118.629 115.700 -0.120 0.000 2.607 173 S HA -0.019 4.449 4.470 -0.004 0.000 0.224 173 S C 1.214 175.800 174.600 -0.023 0.000 0.969 173 S CA 0.433 58.622 58.200 -0.018 0.000 0.927 173 S CB 0.390 63.629 63.200 0.065 0.000 0.772 173 S HN 0.446 nan 8.310 nan 0.000 0.533 174 K N 0.963 121.328 120.400 -0.058 0.000 2.309 174 K HA 0.094 4.412 4.320 -0.004 0.000 0.210 174 K C 1.121 177.681 176.600 -0.067 0.000 1.114 174 K CA 0.972 57.232 56.287 -0.045 0.000 0.912 174 K CB 0.091 32.570 32.500 -0.036 0.000 1.198 174 K HN 0.441 nan 8.250 nan 0.000 0.471 175 D N -0.910 119.433 120.400 -0.094 0.000 2.379 175 D HA 0.074 4.712 4.640 -0.004 0.000 0.208 175 D C -0.009 176.199 176.300 -0.152 0.000 1.065 175 D CA 0.151 54.090 54.000 -0.101 0.000 0.848 175 D CB 0.671 41.424 40.800 -0.078 0.000 0.949 175 D HN -0.045 nan 8.370 nan 0.000 0.509 176 S N -1.111 114.464 115.700 -0.209 0.000 3.361 176 S HA -0.185 4.283 4.470 -0.004 0.000 0.288 176 S C 0.600 174.991 174.600 -0.349 0.000 1.269 176 S CA 1.003 59.025 58.200 -0.297 0.000 0.976 176 S CB -2.586 60.451 63.200 -0.273 0.000 1.162 176 S HN 0.843 nan 8.310 nan 0.000 0.643 177 T N -1.008 113.356 114.554 -0.317 0.000 2.824 177 T HA 0.700 5.048 4.350 -0.004 0.000 0.277 177 T C -0.233 174.102 174.700 -0.609 0.000 0.975 177 T CA -0.403 61.524 62.100 -0.289 0.000 0.966 177 T CB 0.831 69.593 68.868 -0.176 0.000 1.054 177 T HN 0.211 nan 8.240 nan 0.000 0.533 178 Y N -0.921 119.076 120.300 -0.505 0.000 2.524 178 Y HA 0.616 5.164 4.550 -0.004 0.000 0.344 178 Y C 0.416 175.803 175.900 -0.854 0.000 1.012 178 Y CA -0.903 56.806 58.100 -0.652 0.000 1.068 178 Y CB 2.697 40.715 38.460 -0.737 0.000 1.249 178 Y HN 0.742 nan 8.280 nan 0.000 0.468 179 S N 2.290 117.845 115.700 -0.241 0.000 2.566 179 S HA 0.727 5.195 4.470 -0.004 0.000 0.298 179 S C -1.990 172.732 174.600 0.203 0.000 1.083 179 S CA -0.611 57.577 58.200 -0.021 0.000 0.978 179 S CB 1.838 65.065 63.200 0.045 0.000 1.073 179 S HN 0.457 nan 8.310 nan 0.000 0.491 180 L N 2.446 123.898 121.223 0.381 0.000 2.464 180 L HA 0.755 5.093 4.340 -0.004 0.000 0.266 180 L C -0.655 176.369 176.870 0.256 0.000 0.965 180 L CA -0.560 54.477 54.840 0.328 0.000 0.833 180 L CB 1.375 43.681 42.059 0.411 0.000 1.296 180 L HN 0.712 nan 8.230 nan 0.000 0.405 181 S N 2.643 118.467 115.700 0.208 0.000 2.509 181 S HA 0.836 5.304 4.470 -0.004 0.000 0.297 181 S C -0.320 174.413 174.600 0.220 0.000 1.118 181 S CA -0.524 57.805 58.200 0.215 0.000 1.074 181 S CB 1.563 64.872 63.200 0.181 0.000 1.038 181 S HN 0.902 nan 8.310 nan 0.000 0.498 182 S N 1.522 117.397 115.700 0.291 0.000 2.605 182 S HA 0.632 5.100 4.470 -0.004 0.000 0.308 182 S C -0.950 173.932 174.600 0.470 0.000 1.113 182 S CA -0.495 57.930 58.200 0.376 0.000 1.049 182 S CB 0.994 64.463 63.200 0.449 0.000 1.001 182 S HN 0.814 nan 8.310 nan 0.000 0.480 183 T N 5.080 119.787 114.554 0.255 0.000 2.770 183 T HA 0.431 4.779 4.350 -0.004 0.000 0.283 183 T C -0.743 173.876 174.700 -0.135 0.000 0.988 183 T CA -0.370 61.780 62.100 0.083 0.000 0.957 183 T CB 0.934 69.831 68.868 0.047 0.000 0.930 183 T HN 0.532 nan 8.240 nan 0.000 0.443 184 L N 4.238 125.179 121.223 -0.469 0.000 2.262 184 L HA 0.535 4.872 4.340 -0.004 0.000 0.288 184 L C -0.269 176.393 176.870 -0.346 0.000 1.035 184 L CA 0.178 54.623 54.840 -0.658 0.000 0.820 184 L CB 0.849 42.061 42.059 -1.412 0.000 1.204 184 L HN 0.534 nan 8.230 nan 0.000 0.424 185 T N 6.901 121.330 114.554 -0.208 0.000 2.772 185 T HA 0.703 5.051 4.350 -0.004 0.000 0.288 185 T C -0.744 173.904 174.700 -0.087 0.000 0.994 185 T CA -0.291 61.731 62.100 -0.131 0.000 0.951 185 T CB 0.649 69.464 68.868 -0.088 0.000 0.933 185 T HN 0.467 nan 8.240 nan 0.000 0.447 186 L N 0.680 121.864 121.223 -0.065 0.000 2.415 186 L HA 0.790 5.128 4.340 -0.004 0.000 0.256 186 L C 0.289 177.166 176.870 0.012 0.000 1.010 186 L CA -1.179 53.660 54.840 -0.001 0.000 0.826 186 L CB 1.125 43.222 42.059 0.064 0.000 1.405 186 L HN 0.415 nan 8.230 nan 0.000 0.410 187 S N 0.091 115.817 115.700 0.043 0.000 2.563 187 S HA 0.047 4.515 4.470 -0.004 0.000 0.284 187 S C 1.226 175.879 174.600 0.089 0.000 1.331 187 S CA 0.179 58.409 58.200 0.049 0.000 1.047 187 S CB 0.377 63.611 63.200 0.057 0.000 0.859 187 S HN 0.858 nan 8.310 nan 0.000 0.514 188 K N 3.003 123.442 120.400 0.065 0.000 2.103 188 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 188 K C 2.059 178.758 176.600 0.164 0.000 1.048 188 K CA 1.472 57.825 56.287 0.109 0.000 0.930 188 K CB -0.588 31.948 32.500 0.059 0.000 0.716 188 K HN 0.709 nan 8.250 nan 0.000 0.444 189 A N 1.315 124.203 122.820 0.113 0.000 1.858 189 A HA -0.209 4.108 4.320 -0.004 0.000 0.216 189 A C 1.707 179.372 177.584 0.134 0.000 1.190 189 A CA 2.152 54.251 52.037 0.102 0.000 0.617 189 A CB -0.760 18.281 19.000 0.069 0.000 0.827 189 A HN 0.451 nan 8.150 nan 0.000 0.443 190 D N -2.498 117.996 120.400 0.157 0.000 2.218 190 D HA -0.125 4.513 4.640 -0.004 0.000 0.204 190 D C 1.632 178.126 176.300 0.323 0.000 0.976 190 D CA 1.304 55.428 54.000 0.207 0.000 0.853 190 D CB -0.145 40.757 40.800 0.170 0.000 0.939 190 D HN 0.589 nan 8.370 nan 0.000 0.481 191 Y N 1.441 121.847 120.300 0.176 0.000 2.184 191 Y HA -0.029 4.519 4.550 -0.004 0.000 0.290 191 Y C 1.684 177.736 175.900 0.252 0.000 1.129 191 Y CA 1.327 59.560 58.100 0.221 0.000 1.144 191 Y CB -0.001 38.493 38.460 0.058 0.000 0.995 191 Y HN -0.082 nan 8.280 nan 0.000 0.513 192 E N 0.277 120.568 120.200 0.152 0.000 2.478 192 E HA -0.143 4.205 4.350 -0.004 0.000 0.198 192 E C 1.522 178.123 176.600 0.001 0.000 1.046 192 E CA 0.931 57.352 56.400 0.035 0.000 0.870 192 E CB -0.046 29.712 29.700 0.096 0.000 0.818 192 E HN 0.654 nan 8.360 nan 0.000 0.527 193 K N -0.542 119.866 120.400 0.013 0.000 2.379 193 K HA 0.092 4.409 4.320 -0.004 0.000 0.194 193 K C 0.286 176.704 176.600 -0.303 0.000 1.031 193 K CA 0.290 56.504 56.287 -0.123 0.000 1.037 193 K CB 0.223 32.637 32.500 -0.144 0.000 0.824 193 K HN 0.053 nan 8.250 nan 0.000 0.516 194 H N -0.028 119.030 119.070 -0.020 0.000 2.737 194 H HA 0.354 4.908 4.556 -0.004 0.000 0.358 194 H C 0.083 175.375 175.328 -0.059 0.000 1.187 194 H CA -0.883 55.110 56.048 -0.093 0.000 1.221 194 H CB 2.164 31.793 29.762 -0.222 0.000 1.799 194 H HN -0.122 nan 8.280 nan 0.000 0.568 195 K N 0.031 120.430 120.400 -0.002 0.000 2.354 195 K HA 0.220 4.538 4.320 -0.004 0.000 0.210 195 K C -0.392 176.193 176.600 -0.026 0.000 1.184 195 K CA 0.076 56.378 56.287 0.024 0.000 0.880 195 K CB 0.712 33.213 32.500 0.002 0.000 1.328 195 K HN 0.111 nan 8.250 nan 0.000 0.466 196 V N 3.314 123.119 119.914 -0.182 0.000 2.405 196 V HA 0.118 4.236 4.120 -0.004 0.000 0.264 196 V C -1.075 174.753 176.094 -0.442 0.000 1.048 196 V CA -0.050 62.120 62.300 -0.217 0.000 0.966 196 V CB -0.432 31.301 31.823 -0.150 0.000 1.015 196 V HN 0.140 nan 8.190 nan 0.000 0.477 197 Y N 3.314 123.376 120.300 -0.397 0.000 2.328 197 Y HA 0.711 5.259 4.550 -0.004 0.000 0.333 197 Y C 0.325 176.062 175.900 -0.272 0.000 0.958 197 Y CA -0.411 57.453 58.100 -0.392 0.000 1.167 197 Y CB 1.920 39.952 38.460 -0.715 0.000 1.151 197 Y HN 0.688 nan 8.280 nan 0.000 0.470 198 A N 2.273 125.143 122.820 0.084 0.000 2.422 198 A HA 0.635 4.953 4.320 -0.004 0.000 0.302 198 A C -1.484 176.053 177.584 -0.078 0.000 1.041 198 A CA -0.716 51.319 52.037 -0.003 0.000 0.708 198 A CB 0.949 19.910 19.000 -0.066 0.000 1.257 198 A HN 0.817 nan 8.150 nan 0.000 0.414 199 c N 1.984 120.394 118.600 -0.317 0.000 2.303 199 c HA 0.756 5.324 4.570 -0.004 0.000 0.326 199 c C -0.208 173.644 174.090 -0.398 0.000 1.285 199 c CA -0.238 55.676 56.329 -0.691 0.000 1.675 199 c CB 0.108 42.120 42.510 -0.829 0.000 2.289 199 c HN 0.900 nan 8.230 nan 0.000 0.512 200 E N 4.305 124.283 120.200 -0.370 0.000 2.199 200 E HA 0.609 4.956 4.350 -0.004 0.000 0.265 200 E C -1.557 174.908 176.600 -0.226 0.000 0.882 200 E CA -0.392 55.867 56.400 -0.235 0.000 0.759 200 E CB 1.783 31.385 29.700 -0.163 0.000 1.148 200 E HN 0.612 nan 8.360 nan 0.000 0.412 201 V N 3.905 123.705 119.914 -0.190 0.000 2.384 201 V HA 0.323 4.440 4.120 -0.004 0.000 0.287 201 V C -0.248 175.772 176.094 -0.123 0.000 1.020 201 V CA -0.544 61.651 62.300 -0.176 0.000 0.850 201 V CB 1.825 33.527 31.823 -0.201 0.000 0.987 201 V HN 0.712 nan 8.190 nan 0.000 0.436 202 T N 4.573 119.064 114.554 -0.105 0.000 2.758 202 T HA 0.609 4.957 4.350 -0.004 0.000 0.285 202 T C -0.844 173.832 174.700 -0.039 0.000 0.981 202 T CA -0.259 61.798 62.100 -0.070 0.000 0.965 202 T CB 0.657 69.481 68.868 -0.073 0.000 0.927 202 T HN 0.836 nan 8.240 nan 0.000 0.448 203 H N 0.742 119.731 119.070 -0.136 0.000 3.016 203 H HA 0.325 4.878 4.556 -0.004 0.000 0.362 203 H C 0.806 176.084 175.328 -0.083 0.000 1.233 203 H CA -0.602 55.362 56.048 -0.141 0.000 1.124 203 H CB 1.831 31.479 29.762 -0.190 0.000 1.850 203 H HN 0.518 nan 8.280 nan 0.000 0.549 204 Q N 2.008 121.422 119.800 -0.643 0.000 2.084 204 Q HA -0.057 4.281 4.340 -0.004 0.000 0.202 204 Q C 1.527 177.481 176.000 -0.077 0.000 0.978 204 Q CA 1.858 57.471 55.803 -0.316 0.000 0.844 204 Q CB -0.349 28.181 28.738 -0.347 0.000 0.898 204 Q HN 0.908 nan 8.270 nan 0.000 0.426 205 G N 0.163 109.031 108.800 0.113 0.000 2.679 205 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.212 205 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.212 205 G C 0.152 175.128 174.900 0.127 0.000 1.137 205 G CA -0.081 45.133 45.100 0.189 0.000 0.787 205 G HN 0.176 nan 8.290 nan 0.000 0.534 206 L N 1.176 122.465 121.223 0.111 0.000 2.264 206 L HA 0.394 4.732 4.340 -0.004 0.000 0.287 206 L C 1.667 178.541 176.870 0.007 0.000 1.039 206 L CA -0.287 54.581 54.840 0.046 0.000 0.829 206 L CB 1.085 43.169 42.059 0.041 0.000 1.211 206 L HN 0.054 nan 8.230 nan 0.000 0.427 207 S N 2.283 117.984 115.700 0.001 0.000 2.387 207 S HA -0.077 4.390 4.470 -0.004 0.000 0.230 207 S C 0.899 175.487 174.600 -0.019 0.000 1.035 207 S CA 1.537 59.731 58.200 -0.009 0.000 1.014 207 S CB 0.090 63.285 63.200 -0.007 0.000 0.836 207 S HN 0.655 nan 8.310 nan 0.000 0.466 208 S N 0.345 116.030 115.700 -0.024 0.000 2.537 208 S HA 0.559 5.027 4.470 -0.004 0.000 0.270 208 S C -3.017 171.558 174.600 -0.042 0.000 1.142 208 S CA -1.394 56.787 58.200 -0.032 0.000 0.870 208 S CB 1.723 64.904 63.200 -0.031 0.000 1.112 208 S HN 0.179 nan 8.310 nan 0.000 0.466 209 P HA 0.089 nan 4.420 nan 0.000 0.262 209 P C -0.835 176.420 177.300 -0.076 0.000 1.182 209 P CA -0.105 62.956 63.100 -0.066 0.000 0.761 209 P CB 0.172 31.829 31.700 -0.072 0.000 0.795 210 V N 4.352 124.211 119.914 -0.092 0.000 2.432 210 V HA 0.190 4.308 4.120 -0.004 0.000 0.275 210 V C 0.740 176.758 176.094 -0.128 0.000 1.043 210 V CA 0.168 62.405 62.300 -0.106 0.000 0.925 210 V CB 0.954 32.705 31.823 -0.120 0.000 0.985 210 V HN 0.545 nan 8.190 nan 0.000 0.466 211 T N 6.069 120.555 114.554 -0.114 0.000 2.758 211 T HA 0.433 4.781 4.350 -0.004 0.000 0.285 211 T C -0.261 174.371 174.700 -0.113 0.000 0.981 211 T CA -0.749 61.277 62.100 -0.122 0.000 0.965 211 T CB 0.831 69.640 68.868 -0.097 0.000 0.927 211 T HN 0.424 nan 8.240 nan 0.000 0.448 212 K N 2.687 123.009 120.400 -0.130 0.000 2.244 212 K HA 0.705 5.023 4.320 -0.004 0.000 0.260 212 K C -0.284 176.289 176.600 -0.045 0.000 0.951 212 K CA -0.631 55.601 56.287 -0.092 0.000 0.826 212 K CB 1.997 34.427 32.500 -0.117 0.000 1.108 212 K HN 0.798 nan 8.250 nan 0.000 0.433 213 S N 1.340 117.046 115.700 0.010 0.000 2.607 213 S HA 0.823 5.291 4.470 -0.004 0.000 0.273 213 S C -0.823 173.870 174.600 0.155 0.000 1.148 213 S CA -0.912 57.305 58.200 0.028 0.000 0.833 213 S CB 1.267 64.444 63.200 -0.039 0.000 1.130 213 S HN 0.475 nan 8.310 nan 0.000 0.470 214 F N -0.807 119.223 119.950 0.133 0.000 2.643 214 F HA 0.741 5.265 4.527 -0.004 0.000 0.314 214 F C -1.295 174.601 175.800 0.159 0.000 1.096 214 F CA -1.191 56.885 58.000 0.126 0.000 0.953 214 F CB 0.921 39.998 39.000 0.129 0.000 1.345 214 F HN 0.640 nan 8.300 nan 0.000 0.468 215 N N 1.523 120.460 118.700 0.395 0.000 2.408 215 N HA 0.339 5.077 4.740 -0.004 0.000 0.280 215 N C -0.831 174.924 175.510 0.410 0.000 1.002 215 N CA -1.025 52.193 53.050 0.279 0.000 0.907 215 N CB 1.591 40.171 38.487 0.155 0.000 1.161 215 N HN 0.519 nan 8.380 nan 0.000 0.488 216 R N 1.698 122.414 120.500 0.359 0.000 2.811 216 R HA 0.248 4.585 4.340 -0.004 0.000 0.265 216 R C 0.236 176.644 176.300 0.180 0.000 1.026 216 R CA 0.844 57.128 56.100 0.306 0.000 1.142 216 R CB 0.074 30.430 30.300 0.093 0.000 1.027 216 R HN 0.824 nan 8.270 nan 0.000 0.465 217 G N 1.370 110.263 108.800 0.156 0.000 2.674 217 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.686 217 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.686 217 G C 0.057 175.011 174.900 0.090 0.000 1.195 217 G CA -0.055 45.111 45.100 0.110 0.000 0.776 217 G HN 0.767 nan 8.290 nan 0.000 0.654 218 E N 0.167 120.408 120.200 0.068 0.000 2.511 218 E HA 0.156 4.504 4.350 -0.004 0.000 0.196 218 E C 1.769 178.391 176.600 0.037 0.000 1.066 218 E CA 0.248 56.673 56.400 0.042 0.000 0.871 218 E CB -0.771 28.949 29.700 0.033 0.000 0.863 218 E HN 1.368 nan 8.360 nan 0.000 0.520 219 C N 0.000 119.327 119.300 0.046 0.000 2.653 219 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 219 C CA 0.000 59.042 59.018 0.040 0.000 1.963 219 C CB 0.000 27.769 27.740 0.048 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568