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 1w72_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGRSLRL ScAASGFTFD DYAMHWVRQA PGKGLEWVSG DATA SEQUENCE IWNSGSIGYA DSVKGRFTIS RDNAKNSLYL QLRAEDTAVY YcARGRGFHM DATA SEQUENCE DIWGQGTTVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.057 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.714 29.700 0.023 0.000 0.812 2 V N 2.161 122.109 119.914 0.056 0.000 2.530 2 V HA 0.303 4.423 4.120 0.000 0.000 0.282 2 V C -0.406 175.733 176.094 0.075 0.000 1.048 2 V CA 0.222 62.580 62.300 0.096 0.000 0.997 2 V CB 0.678 32.493 31.823 -0.013 0.000 0.987 2 V HN 0.319 nan 8.190 nan 0.000 0.477 3 Q N 4.720 124.593 119.800 0.122 0.000 2.379 3 Q HA 0.683 5.023 4.340 0.000 0.000 0.278 3 Q C -1.526 174.540 176.000 0.111 0.000 1.068 3 Q CA -0.794 55.059 55.803 0.082 0.000 0.816 3 Q CB 3.104 31.872 28.738 0.050 0.000 1.387 3 Q HN 0.577 nan 8.270 nan 0.000 0.413 4 L N 1.950 123.218 121.223 0.074 0.000 2.415 4 L HA 0.502 4.842 4.340 0.000 0.000 0.268 4 L C -1.101 175.793 176.870 0.040 0.000 0.984 4 L CA -0.816 54.056 54.840 0.052 0.000 0.853 4 L CB 1.815 43.892 42.059 0.030 0.000 1.215 4 L HN 0.326 nan 8.230 nan 0.000 0.419 5 V N 2.404 122.329 119.914 0.019 0.000 2.313 5 V HA 0.271 4.391 4.120 0.000 0.000 0.278 5 V C -0.028 176.095 176.094 0.049 0.000 1.017 5 V CA -0.692 61.629 62.300 0.035 0.000 0.823 5 V CB 1.473 33.307 31.823 0.018 0.000 1.010 5 V HN 0.637 nan 8.190 nan 0.000 0.443 6 E N 3.012 123.268 120.200 0.092 0.000 2.331 6 E HA 0.641 4.991 4.350 0.000 0.000 0.272 6 E C 0.098 176.766 176.600 0.113 0.000 1.036 6 E CA -0.110 56.384 56.400 0.157 0.000 0.864 6 E CB 1.319 31.159 29.700 0.233 0.000 1.035 6 E HN 0.842 nan 8.360 nan 0.000 0.408 7 S N 0.152 115.923 115.700 0.119 0.000 2.625 7 S HA 0.749 5.219 4.470 0.000 0.000 0.271 7 S C 0.550 175.169 174.600 0.032 0.000 1.161 7 S CA -0.397 57.837 58.200 0.056 0.000 0.820 7 S CB 1.666 64.888 63.200 0.037 0.000 1.137 7 S HN 0.934 nan 8.310 nan 0.000 0.470 8 G N -0.290 108.500 108.800 -0.017 0.000 2.218 8 G HA2 0.054 4.014 3.960 0.000 0.000 0.216 8 G HA3 0.054 4.014 3.960 0.000 0.000 0.216 8 G C 0.663 175.502 174.900 -0.102 0.000 0.994 8 G CA 0.054 45.119 45.100 -0.060 0.000 0.637 8 G HN 1.579 nan 8.290 nan 0.000 0.505 9 G N -0.054 108.693 108.800 -0.088 0.000 2.594 9 G HA2 0.704 4.664 3.960 0.000 0.000 0.243 9 G HA3 0.704 4.664 3.960 0.000 0.000 0.243 9 G C 0.616 175.454 174.900 -0.103 0.000 1.229 9 G CA 1.053 46.091 45.100 -0.104 0.000 0.843 9 G HN 1.687 nan 8.290 nan 0.000 0.578 10 G N -0.724 108.013 108.800 -0.105 0.000 2.336 10 G HA2 0.423 4.383 3.960 0.000 0.000 0.286 10 G HA3 0.423 4.383 3.960 0.000 0.000 0.286 10 G C -1.524 173.329 174.900 -0.078 0.000 1.269 10 G CA -0.578 44.460 45.100 -0.103 0.000 0.873 10 G HN 1.097 nan 8.290 nan 0.000 0.494 11 L N 0.611 121.801 121.223 -0.055 0.000 2.289 11 L HA 0.796 5.136 4.340 0.000 0.000 0.285 11 L C -0.613 176.253 176.870 -0.007 0.000 1.049 11 L CA -0.765 54.069 54.840 -0.010 0.000 0.804 11 L CB 1.453 43.538 42.059 0.043 0.000 1.195 11 L HN 0.459 nan 8.230 nan 0.000 0.428 12 V N 4.191 124.105 119.914 0.000 0.000 2.709 12 V HA 0.342 4.462 4.120 0.000 0.000 0.308 12 V C -0.346 175.760 176.094 0.019 0.000 1.062 12 V CA -0.732 61.562 62.300 -0.009 0.000 0.901 12 V CB 1.491 33.291 31.823 -0.040 0.000 1.003 12 V HN 0.836 nan 8.190 nan 0.000 0.425 13 Q N 5.479 125.290 119.800 0.019 0.000 2.352 13 Q HA 0.246 4.586 4.340 0.000 0.000 0.260 13 Q C -2.253 173.760 176.000 0.023 0.000 0.976 13 Q CA -1.476 54.344 55.803 0.028 0.000 0.881 13 Q CB 1.400 30.151 28.738 0.022 0.000 1.235 13 Q HN 0.512 nan 8.270 nan 0.000 0.419 14 P HA -0.051 nan 4.420 nan 0.000 0.265 14 P C 0.359 177.672 177.300 0.022 0.000 1.187 14 P CA 1.291 64.410 63.100 0.032 0.000 0.766 14 P CB 0.548 32.271 31.700 0.038 0.000 0.820 15 G N 1.994 110.806 108.800 0.021 0.000 2.241 15 G HA2 -0.228 3.733 3.960 0.000 0.000 0.244 15 G HA3 -0.228 3.733 3.960 0.000 0.000 0.244 15 G C 0.491 175.393 174.900 0.002 0.000 0.998 15 G CA -0.126 44.982 45.100 0.013 0.000 0.621 15 G HN 0.592 nan 8.290 nan 0.000 0.519 16 R N 0.160 120.657 120.500 -0.005 0.000 2.603 16 R HA 0.750 5.090 4.340 0.000 0.000 0.231 16 R C -0.134 176.141 176.300 -0.041 0.000 1.263 16 R CA 0.067 56.154 56.100 -0.022 0.000 1.102 16 R CB 0.695 30.981 30.300 -0.023 0.000 1.527 16 R HN 0.242 nan 8.270 nan 0.000 0.554 17 S N -0.050 115.611 115.700 -0.066 0.000 2.568 17 S HA 0.635 5.105 4.470 0.000 0.000 0.293 17 S C -1.454 173.063 174.600 -0.138 0.000 1.089 17 S CA -0.715 57.422 58.200 -0.107 0.000 0.945 17 S CB 1.904 65.046 63.200 -0.097 0.000 1.077 17 S HN 0.310 nan 8.310 nan 0.000 0.485 18 L N 1.511 122.610 121.223 -0.208 0.000 2.505 18 L HA 0.583 4.924 4.340 0.000 0.000 0.259 18 L C -1.039 175.656 176.870 -0.292 0.000 0.952 18 L CA -0.357 54.346 54.840 -0.228 0.000 0.840 18 L CB 2.031 43.942 42.059 -0.246 0.000 1.358 18 L HN 0.727 nan 8.230 nan 0.000 0.409 19 R N 4.277 124.637 120.500 -0.233 0.000 2.310 19 R HA 0.696 5.036 4.340 0.000 0.000 0.324 19 R C -1.522 174.658 176.300 -0.199 0.000 0.955 19 R CA -0.563 55.401 56.100 -0.226 0.000 0.830 19 R CB 0.819 31.026 30.300 -0.155 0.000 1.154 19 R HN 0.681 nan 8.270 nan 0.000 0.458 20 L N 2.722 123.771 121.223 -0.291 0.000 2.325 20 L HA 0.483 4.823 4.340 0.000 0.000 0.279 20 L C -0.196 176.706 176.870 0.052 0.000 1.054 20 L CA -0.612 54.089 54.840 -0.232 0.000 0.804 20 L CB 1.921 43.614 42.059 -0.610 0.000 1.200 20 L HN 0.662 nan 8.230 nan 0.000 0.436 21 S N 0.750 116.581 115.700 0.219 0.000 2.542 21 S HA 0.491 4.961 4.470 0.000 0.000 0.293 21 S C -1.157 173.620 174.600 0.295 0.000 1.089 21 S CA -0.599 57.789 58.200 0.314 0.000 0.961 21 S CB 2.197 65.561 63.200 0.273 0.000 1.062 21 S HN 0.710 nan 8.310 nan 0.000 0.483 22 c N 2.812 121.499 118.600 0.144 0.000 2.381 22 c HA 0.806 5.376 4.570 0.000 0.000 0.328 22 c C 0.017 174.025 174.090 -0.136 0.000 1.190 22 c CA -0.424 55.910 56.329 0.008 0.000 1.369 22 c CB -0.820 41.601 42.510 -0.149 0.000 2.029 22 c HN 0.991 nan 8.230 nan 0.000 0.448 23 A N 4.885 127.639 122.820 -0.111 0.000 2.269 23 A HA 0.736 5.056 4.320 0.000 0.000 0.302 23 A C 0.327 177.802 177.584 -0.182 0.000 1.266 23 A CA 0.119 52.049 52.037 -0.178 0.000 0.894 23 A CB 0.344 19.281 19.000 -0.106 0.000 1.147 23 A HN 1.738 nan 8.150 nan 0.000 0.537 24 A N 2.975 125.593 122.820 -0.337 0.000 2.301 24 A HA 0.766 5.086 4.320 0.000 0.000 0.312 24 A C 0.376 177.777 177.584 -0.306 0.000 1.182 24 A CA 0.141 52.017 52.037 -0.270 0.000 0.826 24 A CB 0.416 19.152 19.000 -0.440 0.000 1.134 24 A HN 1.838 nan 8.150 nan 0.000 0.501 25 S N 0.460 116.085 115.700 -0.126 0.000 2.579 25 S HA 0.744 5.214 4.470 0.000 0.000 0.272 25 S C 0.420 175.042 174.600 0.037 0.000 1.141 25 S CA -0.023 58.107 58.200 -0.117 0.000 0.843 25 S CB 1.260 64.422 63.200 -0.063 0.000 1.122 25 S HN 2.555 nan 8.310 nan 0.000 0.468 26 G N 0.246 109.053 108.800 0.011 0.000 2.143 26 G HA2 -0.117 3.844 3.960 0.000 0.000 0.249 26 G HA3 -0.117 3.844 3.960 0.000 0.000 0.249 26 G C -0.235 174.798 174.900 0.221 0.000 0.981 26 G CA 0.576 45.737 45.100 0.103 0.000 0.665 26 G HN 1.935 nan 8.290 nan 0.000 0.528 27 F N -2.399 117.555 119.950 0.008 0.000 2.686 27 F HA 0.725 5.252 4.527 0.000 0.000 0.311 27 F C -0.057 175.809 175.800 0.109 0.000 1.128 27 F CA -0.923 57.097 58.000 0.032 0.000 0.946 27 F CB 0.644 39.613 39.000 -0.052 0.000 1.336 27 F HN -0.031 nan 8.300 nan 0.000 0.457 28 T N 3.436 118.141 114.554 0.252 0.000 2.978 28 T HA 0.058 4.408 4.350 0.000 0.000 0.278 28 T C 0.671 175.521 174.700 0.250 0.000 0.945 28 T CA 0.080 62.280 62.100 0.166 0.000 1.070 28 T CB -0.525 68.445 68.868 0.171 0.000 0.948 28 T HN 0.584 nan 8.240 nan 0.000 0.617 29 F N 3.725 123.531 119.950 -0.241 0.000 2.120 29 F HA -0.178 4.349 4.527 0.000 0.000 0.300 29 F C 1.828 177.705 175.800 0.128 0.000 1.095 29 F CA 1.757 59.626 58.000 -0.219 0.000 1.249 29 F CB -0.061 38.722 39.000 -0.362 0.000 0.995 29 F HN 0.555 nan 8.300 nan 0.000 0.480 30 D N -1.667 118.797 120.400 0.108 0.000 2.352 30 D HA -0.086 4.554 4.640 0.000 0.000 0.232 30 D C 1.005 177.417 176.300 0.187 0.000 1.055 30 D CA 0.566 54.618 54.000 0.087 0.000 0.891 30 D CB -0.792 40.108 40.800 0.167 0.000 0.897 30 D HN 0.259 nan 8.370 nan 0.000 0.529 31 D N -1.123 119.277 120.400 0.001 0.000 2.360 31 D HA 0.056 4.696 4.640 0.000 0.000 0.210 31 D C -0.533 175.190 176.300 -0.962 0.000 1.047 31 D CA 0.207 53.929 54.000 -0.463 0.000 0.854 31 D CB 0.190 40.563 40.800 -0.712 0.000 0.936 31 D HN 0.284 nan 8.370 nan 0.000 0.514 32 Y N -0.081 120.072 120.300 -0.244 0.000 2.499 32 Y HA 0.594 5.145 4.550 0.000 0.000 0.347 32 Y C 0.307 176.107 175.900 -0.168 0.000 0.987 32 Y CA -1.561 56.384 58.100 -0.258 0.000 1.044 32 Y CB 1.496 39.864 38.460 -0.153 0.000 1.245 32 Y HN -0.253 nan 8.280 nan 0.000 0.461 33 A N 3.781 126.618 122.820 0.028 0.000 2.386 33 A HA 0.672 4.992 4.320 0.000 0.000 0.248 33 A C -0.440 177.069 177.584 -0.125 0.000 1.082 33 A CA -0.176 51.837 52.037 -0.040 0.000 0.789 33 A CB 0.235 19.229 19.000 -0.010 0.000 1.025 33 A HN 0.641 nan 8.150 nan 0.000 0.490 34 M N 1.531 120.961 119.600 -0.282 0.000 2.572 34 M HA 0.485 4.965 4.480 0.000 0.000 0.299 34 M C -0.767 175.261 176.300 -0.452 0.000 1.205 34 M CA -0.225 54.915 55.300 -0.267 0.000 0.876 34 M CB 1.932 34.428 32.600 -0.174 0.000 1.728 34 M HN 0.833 nan 8.290 nan 0.000 0.458 35 H N -0.410 118.560 119.070 -0.167 0.000 2.980 35 H HA 0.401 4.957 4.556 0.000 0.000 0.367 35 H C -1.672 173.500 175.328 -0.260 0.000 1.206 35 H CA -0.414 55.597 56.048 -0.062 0.000 1.126 35 H CB 1.800 31.603 29.762 0.069 0.000 1.838 35 H HN 0.682 nan 8.280 nan 0.000 0.552 36 W N 1.388 122.795 121.300 0.178 0.000 2.475 36 W HA 0.517 5.178 4.660 0.000 0.000 0.317 36 W C -0.634 175.956 176.519 0.118 0.000 1.046 36 W CA -0.532 56.901 57.345 0.146 0.000 1.215 36 W CB 1.618 31.180 29.460 0.170 0.000 1.335 36 W HN 0.123 nan 8.180 nan 0.000 0.471 37 V N 4.314 124.460 119.914 0.388 0.000 2.735 37 V HA 0.632 4.752 4.120 0.000 0.000 0.310 37 V C -0.128 176.175 176.094 0.348 0.000 1.061 37 V CA -1.328 61.177 62.300 0.341 0.000 0.913 37 V CB 1.717 33.741 31.823 0.335 0.000 1.005 37 V HN 0.610 nan 8.190 nan 0.000 0.428 38 R N 2.874 123.462 120.500 0.147 0.000 2.888 38 R HA 0.838 5.179 4.340 0.000 0.000 0.266 38 R C -1.109 175.220 176.300 0.048 0.000 1.020 38 R CA -0.947 55.088 56.100 -0.108 0.000 0.963 38 R CB 2.317 32.166 30.300 -0.751 0.000 1.197 38 R HN 0.651 nan 8.270 nan 0.000 0.481 39 Q N 1.501 121.302 119.800 0.000 0.000 2.350 39 Q HA 0.453 4.793 4.340 0.000 0.000 0.255 39 Q C -1.451 174.558 176.000 0.015 0.000 0.951 39 Q CA -0.523 55.323 55.803 0.071 0.000 0.751 39 Q CB 2.144 31.001 28.738 0.198 0.000 1.296 39 Q HN 0.850 nan 8.270 nan 0.000 0.453 40 A N 4.586 127.418 122.820 0.020 0.000 2.366 40 A HA 0.533 4.853 4.320 0.000 0.000 0.249 40 A C -2.299 175.310 177.584 0.043 0.000 1.084 40 A CA -1.102 50.953 52.037 0.030 0.000 0.794 40 A CB -0.177 18.847 19.000 0.039 0.000 1.034 40 A HN 0.598 nan 8.150 nan 0.000 0.491 41 P HA 0.203 nan 4.420 nan 0.000 0.261 41 P C 0.964 178.295 177.300 0.052 0.000 1.183 41 P CA 1.978 65.108 63.100 0.051 0.000 0.761 41 P CB 0.390 32.125 31.700 0.059 0.000 0.785 42 G N 1.570 110.400 108.800 0.050 0.000 2.189 42 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 42 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 42 G C 0.319 175.244 174.900 0.041 0.000 0.975 42 G CA 0.243 45.370 45.100 0.045 0.000 0.644 42 G HN 0.484 nan 8.290 nan 0.000 0.537 43 K N 0.089 120.516 120.400 0.044 0.000 2.354 43 K HA 0.731 5.051 4.320 0.000 0.000 0.238 43 K C 1.004 177.631 176.600 0.045 0.000 1.068 43 K CA -0.060 56.252 56.287 0.042 0.000 0.925 43 K CB 0.463 32.989 32.500 0.043 0.000 1.286 43 K HN 0.325 nan 8.250 nan 0.000 0.500 44 G N 0.014 108.841 108.800 0.045 0.000 2.563 44 G HA2 0.445 4.406 3.960 0.000 0.000 0.283 44 G HA3 0.445 4.406 3.960 0.000 0.000 0.283 44 G C -0.313 174.631 174.900 0.072 0.000 1.309 44 G CA -0.730 44.398 45.100 0.047 0.000 1.022 44 G HN 0.292 nan 8.290 nan 0.000 0.501 45 L N -0.149 121.124 121.223 0.083 0.000 2.397 45 L HA 0.395 4.735 4.340 0.000 0.000 0.271 45 L C 0.392 177.355 176.870 0.155 0.000 1.148 45 L CA -0.040 54.886 54.840 0.143 0.000 0.825 45 L CB 1.014 43.169 42.059 0.160 0.000 1.117 45 L HN 0.511 nan 8.230 nan 0.000 0.456 46 E N 2.326 122.633 120.200 0.179 0.000 2.244 46 E HA 0.118 4.468 4.350 0.000 0.000 0.260 46 E C -1.478 175.274 176.600 0.254 0.000 0.884 46 E CA -0.807 55.704 56.400 0.185 0.000 0.777 46 E CB 1.276 31.042 29.700 0.110 0.000 1.197 46 E HN 0.487 nan 8.360 nan 0.000 0.416 47 W N 5.672 127.038 121.300 0.112 0.000 2.223 47 W HA 0.102 4.762 4.660 0.000 0.000 0.334 47 W C -0.232 176.382 176.519 0.158 0.000 1.334 47 W CA 0.106 57.526 57.345 0.125 0.000 1.246 47 W CB 0.845 30.354 29.460 0.081 0.000 1.184 47 W HN 0.377 nan 8.180 nan 0.000 0.563 48 V N 3.803 123.469 119.914 -0.415 0.000 2.627 48 V HA 0.164 4.284 4.120 0.000 0.000 0.239 48 V C 0.486 176.078 176.094 -0.836 0.000 1.077 48 V CA 1.280 63.358 62.300 -0.370 0.000 1.103 48 V CB -0.236 31.657 31.823 0.116 0.000 0.802 48 V HN 0.640 nan 8.190 nan 0.000 0.482 49 S N -1.336 113.795 115.700 -0.948 0.000 2.578 49 S HA 0.732 5.202 4.470 0.000 0.000 0.272 49 S C -0.600 173.996 174.600 -0.007 0.000 1.145 49 S CA -0.128 57.634 58.200 -0.729 0.000 0.835 49 S CB 1.675 64.691 63.200 -0.307 0.000 1.104 49 S HN 0.654 nan 8.310 nan 0.000 0.458 50 G N -0.155 108.787 108.800 0.237 0.000 2.612 50 G HA2 0.806 4.766 3.960 0.000 0.000 0.298 50 G HA3 0.806 4.766 3.960 0.000 0.000 0.298 50 G C -1.338 173.554 174.900 -0.013 0.000 1.336 50 G CA -0.808 44.428 45.100 0.227 0.000 0.953 50 G HN 1.064 nan 8.290 nan 0.000 0.482 51 I N -0.758 119.730 120.570 -0.138 0.000 3.509 51 I HA 0.499 4.669 4.170 0.000 0.000 0.311 51 I C 0.743 176.818 176.117 -0.070 0.000 1.178 51 I CA -1.576 59.684 61.300 -0.067 0.000 0.963 51 I CB 1.824 39.809 38.000 -0.024 0.000 1.352 51 I HN 0.722 nan 8.210 nan 0.000 0.482 52 W N 1.558 122.830 121.300 -0.048 0.000 2.407 52 W HA -0.027 4.633 4.660 0.000 0.000 0.305 52 W C 0.808 177.294 176.519 -0.055 0.000 1.196 52 W CA 1.548 58.847 57.345 -0.076 0.000 1.311 52 W CB -1.469 28.006 29.460 0.025 0.000 1.135 52 W HN 0.627 nan 8.180 nan 0.000 0.514 53 N N 0.107 118.403 118.700 -0.673 0.000 2.273 53 N HA 0.070 4.810 4.740 0.000 0.000 0.231 53 N C 0.204 175.498 175.510 -0.360 0.000 1.134 53 N CA 0.475 53.123 53.050 -0.670 0.000 0.856 53 N CB 0.003 37.742 38.487 -1.246 0.000 1.068 53 N HN 0.048 nan 8.380 nan 0.000 0.510 54 S N -1.941 113.632 115.700 -0.212 0.000 3.270 54 S HA -0.160 4.310 4.470 0.000 0.000 0.293 54 S C 1.265 175.812 174.600 -0.088 0.000 1.278 54 S CA 0.964 59.106 58.200 -0.098 0.000 1.038 54 S CB -1.766 61.403 63.200 -0.052 0.000 1.218 54 S HN 0.768 nan 8.310 nan 0.000 0.659 55 G N -0.019 108.696 108.800 -0.142 0.000 2.509 55 G HA2 0.269 4.229 3.960 0.000 0.000 0.218 55 G HA3 0.269 4.229 3.960 0.000 0.000 0.218 55 G C 0.212 175.109 174.900 -0.004 0.000 1.124 55 G CA 0.999 46.048 45.100 -0.085 0.000 0.776 55 G HN 0.722 nan 8.290 nan 0.000 0.547 56 S N -1.059 114.657 115.700 0.027 0.000 2.536 56 S HA 0.704 5.174 4.470 0.000 0.000 0.271 56 S C -1.421 173.213 174.600 0.056 0.000 1.134 56 S CA -0.720 57.514 58.200 0.056 0.000 0.897 56 S CB 1.212 64.461 63.200 0.081 0.000 1.094 56 S HN 0.090 nan 8.310 nan 0.000 0.473 57 I N 2.263 122.869 120.570 0.060 0.000 2.722 57 I HA 0.674 4.845 4.170 0.000 0.000 0.295 57 I C 0.201 176.332 176.117 0.022 0.000 1.161 57 I CA -0.658 60.651 61.300 0.015 0.000 1.032 57 I CB 2.555 40.572 38.000 0.028 0.000 1.244 57 I HN 0.741 nan 8.210 nan 0.000 0.421 58 G N 3.585 112.350 108.800 -0.058 0.000 2.619 58 G HA2 0.770 4.730 3.960 0.000 0.000 0.296 58 G HA3 0.770 4.730 3.960 0.000 0.000 0.296 58 G C -2.148 172.600 174.900 -0.254 0.000 1.334 58 G CA -0.405 44.756 45.100 0.101 0.000 0.934 58 G HN 0.397 nan 8.290 nan 0.000 0.476 59 Y N -0.342 120.062 120.300 0.173 0.000 2.524 59 Y HA 0.626 5.176 4.550 0.000 0.000 0.347 59 Y C 0.572 176.424 175.900 -0.080 0.000 1.005 59 Y CA -0.748 57.278 58.100 -0.123 0.000 1.025 59 Y CB 2.357 40.789 38.460 -0.047 0.000 1.275 59 Y HN 0.827 nan 8.280 nan 0.000 0.460 60 A N 1.219 123.948 122.820 -0.151 0.000 2.445 60 A HA 0.138 4.458 4.320 0.000 0.000 0.242 60 A C 0.713 178.331 177.584 0.058 0.000 1.075 60 A CA -0.192 51.881 52.037 0.060 0.000 0.777 60 A CB 0.166 19.157 19.000 -0.016 0.000 1.013 60 A HN 0.896 nan 8.150 nan 0.000 0.493 61 D N 1.150 121.602 120.400 0.086 0.000 2.149 61 D HA -0.158 4.482 4.640 0.000 0.000 0.198 61 D C 2.306 178.588 176.300 -0.029 0.000 0.990 61 D CA 2.029 56.052 54.000 0.038 0.000 0.839 61 D CB -0.247 40.583 40.800 0.051 0.000 0.948 61 D HN 0.697 nan 8.370 nan 0.000 0.460 62 S N -0.056 115.619 115.700 -0.042 0.000 2.440 62 S HA -0.144 4.327 4.470 0.000 0.000 0.238 62 S C 1.920 176.389 174.600 -0.219 0.000 1.010 62 S CA 1.365 59.508 58.200 -0.095 0.000 0.972 62 S CB -0.329 62.828 63.200 -0.073 0.000 0.774 62 S HN 0.269 nan 8.310 nan 0.000 0.501 63 V N -3.122 116.624 119.914 -0.281 0.000 3.502 63 V HA 0.479 4.599 4.120 0.000 0.000 0.288 63 V C 0.284 176.163 176.094 -0.359 0.000 1.461 63 V CA -0.384 61.589 62.300 -0.544 0.000 1.029 63 V CB -0.424 30.841 31.823 -0.930 0.000 0.843 63 V HN 0.208 nan 8.190 nan 0.000 0.438 64 K N 2.342 122.615 120.400 -0.212 0.000 2.451 64 K HA 0.461 4.782 4.320 0.000 0.000 0.280 64 K C 1.236 177.723 176.600 -0.188 0.000 1.020 64 K CA 1.432 57.590 56.287 -0.214 0.000 1.008 64 K CB 0.172 32.621 32.500 -0.086 0.000 0.917 64 K HN 1.053 nan 8.250 nan 0.000 0.478 65 G N 4.034 112.702 108.800 -0.219 0.000 2.241 65 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 65 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 65 G C 0.988 175.830 174.900 -0.096 0.000 0.998 65 G CA 0.487 45.507 45.100 -0.134 0.000 0.621 65 G HN 0.621 nan 8.290 nan 0.000 0.519 66 R N -1.380 119.068 120.500 -0.087 0.000 2.243 66 R HA 0.389 4.730 4.340 0.000 0.000 0.193 66 R C 0.256 176.706 176.300 0.249 0.000 0.933 66 R CA 0.214 56.349 56.100 0.058 0.000 1.105 66 R CB 0.320 30.662 30.300 0.070 0.000 1.169 66 R HN 0.239 nan 8.270 nan 0.000 0.599 67 F N 1.090 120.942 119.950 -0.165 0.000 2.425 67 F HA 0.424 4.951 4.527 0.000 0.000 0.331 67 F C 0.249 175.956 175.800 -0.155 0.000 1.085 67 F CA -0.967 56.960 58.000 -0.121 0.000 1.028 67 F CB 1.814 40.791 39.000 -0.037 0.000 1.177 67 F HN -0.282 nan 8.300 nan 0.000 0.487 68 T N 3.941 118.595 114.554 0.167 0.000 2.879 68 T HA 0.470 4.820 4.350 0.000 0.000 0.290 68 T C -0.609 174.272 174.700 0.301 0.000 0.993 68 T CA -0.408 61.832 62.100 0.233 0.000 0.975 68 T CB 1.510 70.437 68.868 0.099 0.000 0.981 68 T HN 0.471 nan 8.240 nan 0.000 0.439 69 I N 3.582 124.418 120.570 0.443 0.000 2.428 69 I HA 0.686 4.856 4.170 0.000 0.000 0.296 69 I C -0.107 176.174 176.117 0.272 0.000 0.985 69 I CA 0.063 61.553 61.300 0.315 0.000 1.260 69 I CB 0.837 38.976 38.000 0.231 0.000 1.389 69 I HN 0.825 nan 8.210 nan 0.000 0.484 70 S N 6.818 122.702 115.700 0.307 0.000 2.596 70 S HA 0.716 5.186 4.470 0.000 0.000 0.270 70 S C -1.070 173.724 174.600 0.323 0.000 1.155 70 S CA -1.079 57.291 58.200 0.282 0.000 0.827 70 S CB 2.092 65.454 63.200 0.269 0.000 1.130 70 S HN 0.856 nan 8.310 nan 0.000 0.467 71 R N -0.003 120.655 120.500 0.265 0.000 2.740 71 R HA 0.705 5.045 4.340 0.000 0.000 0.273 71 R C -2.220 174.237 176.300 0.261 0.000 0.998 71 R CA -0.690 55.558 56.100 0.246 0.000 0.900 71 R CB 1.647 32.071 30.300 0.207 0.000 1.223 71 R HN 0.581 nan 8.270 nan 0.000 0.466 72 D N 1.494 122.048 120.400 0.258 0.000 2.446 72 D HA 0.215 4.855 4.640 0.000 0.000 0.251 72 D C -0.388 176.040 176.300 0.213 0.000 1.137 72 D CA -0.546 53.586 54.000 0.220 0.000 0.890 72 D CB 1.109 42.060 40.800 0.252 0.000 1.071 72 D HN 0.524 nan 8.370 nan 0.000 0.528 73 N N 1.937 120.778 118.700 0.235 0.000 2.453 73 N HA -0.057 4.684 4.740 0.000 0.000 0.183 73 N C 1.479 177.085 175.510 0.161 0.000 1.041 73 N CA 0.709 53.930 53.050 0.284 0.000 0.900 73 N CB 0.183 38.783 38.487 0.187 0.000 0.961 73 N HN 0.513 nan 8.380 nan 0.000 0.443 74 A N 0.732 123.609 122.820 0.095 0.000 1.930 74 A HA -0.007 4.313 4.320 0.000 0.000 0.215 74 A C 1.860 179.448 177.584 0.007 0.000 1.176 74 A CA 1.040 53.107 52.037 0.049 0.000 0.632 74 A CB -0.002 19.024 19.000 0.043 0.000 0.819 74 A HN 0.145 nan 8.150 nan 0.000 0.445 75 K N -0.371 120.023 120.400 -0.009 0.000 2.374 75 K HA 0.077 4.397 4.320 0.000 0.000 0.196 75 K C -0.456 176.012 176.600 -0.220 0.000 1.023 75 K CA -0.008 56.236 56.287 -0.071 0.000 1.103 75 K CB 0.224 32.714 32.500 -0.017 0.000 0.848 75 K HN 0.378 nan 8.250 nan 0.000 0.528 76 N N 1.502 120.010 118.700 -0.320 0.000 2.725 76 N HA -0.138 4.602 4.740 0.000 0.000 0.251 76 N C -1.249 173.571 175.510 -1.151 0.000 1.031 76 N CA 0.943 53.459 53.050 -0.889 0.000 0.720 76 N CB -1.294 36.819 38.487 -0.624 0.000 0.930 76 N HN 0.053 nan 8.380 nan 0.000 0.543 77 S N 0.002 115.207 115.700 -0.825 0.000 2.542 77 S HA 0.733 5.203 4.470 0.000 0.000 0.293 77 S C -0.297 174.018 174.600 -0.476 0.000 1.089 77 S CA -0.790 57.025 58.200 -0.641 0.000 0.961 77 S CB 2.822 65.709 63.200 -0.521 0.000 1.062 77 S HN 0.295 nan 8.310 nan 0.000 0.483 78 L N 2.573 123.548 121.223 -0.414 0.000 2.362 78 L HA 0.720 5.060 4.340 0.000 0.000 0.271 78 L C -1.961 174.793 176.870 -0.192 0.000 1.002 78 L CA -0.348 54.406 54.840 -0.144 0.000 0.818 78 L CB 1.052 43.130 42.059 0.031 0.000 1.298 78 L HN 0.731 nan 8.230 nan 0.000 0.420 79 Y N 4.174 124.728 120.300 0.423 0.000 2.536 79 Y HA 0.694 5.244 4.550 0.000 0.000 0.347 79 Y C -0.995 175.068 175.900 0.272 0.000 1.000 79 Y CA -0.943 57.357 58.100 0.334 0.000 1.051 79 Y CB 2.085 40.628 38.460 0.138 0.000 1.259 79 Y HN 0.478 nan 8.280 nan 0.000 0.468 80 L N 2.875 124.084 121.223 -0.023 0.000 2.415 80 L HA 0.469 4.809 4.340 0.000 0.000 0.268 80 L C -0.905 175.735 176.870 -0.384 0.000 0.984 80 L CA -0.551 54.026 54.840 -0.439 0.000 0.853 80 L CB 1.225 42.495 42.059 -1.315 0.000 1.215 80 L HN 0.649 nan 8.230 nan 0.000 0.419 81 Q N 3.961 123.628 119.800 -0.221 0.000 2.259 81 Q HA 0.827 5.167 4.340 0.000 0.000 0.246 81 Q C -1.705 174.071 176.000 -0.374 0.000 0.920 81 Q CA 0.124 55.782 55.803 -0.242 0.000 0.895 81 Q CB 1.257 29.923 28.738 -0.121 0.000 1.220 81 Q HN 0.717 nan 8.270 nan 0.000 0.439 82 L N 2.465 123.730 121.223 0.070 0.000 2.672 82 L HA 0.560 4.901 4.340 0.000 0.000 0.256 82 L C -0.942 175.978 176.870 0.082 0.000 0.946 82 L CA -0.666 54.234 54.840 0.099 0.000 0.889 82 L CB 2.340 44.424 42.059 0.041 0.000 1.441 82 L HN 0.645 nan 8.230 nan 0.000 0.418 83 R N 0.267 120.828 120.500 0.102 0.000 2.854 83 R HA 0.680 5.020 4.340 0.000 0.000 0.271 83 R C 0.615 176.966 176.300 0.085 0.000 0.994 83 R CA -0.241 55.904 56.100 0.075 0.000 0.945 83 R CB 1.741 32.077 30.300 0.060 0.000 1.194 83 R HN 0.738 nan 8.270 nan 0.000 0.476 84 A N 1.431 124.294 122.820 0.071 0.000 1.948 84 A HA -0.210 4.110 4.320 0.000 0.000 0.220 84 A C 1.540 179.175 177.584 0.085 0.000 1.177 84 A CA 1.912 53.994 52.037 0.076 0.000 0.636 84 A CB -0.489 18.550 19.000 0.066 0.000 0.815 84 A HN 0.828 nan 8.150 nan 0.000 0.449 85 E N -0.097 120.149 120.200 0.077 0.000 2.511 85 E HA -0.113 4.237 4.350 0.000 0.000 0.196 85 E C -0.041 176.622 176.600 0.104 0.000 1.066 85 E CA 0.851 57.297 56.400 0.076 0.000 0.871 85 E CB -0.351 29.381 29.700 0.052 0.000 0.863 85 E HN 0.557 nan 8.360 nan 0.000 0.520 86 D N 1.443 121.934 120.400 0.151 0.000 2.349 86 D HA -0.004 4.636 4.640 0.000 0.000 0.215 86 D C -0.027 176.447 176.300 0.290 0.000 1.016 86 D CA 0.363 54.521 54.000 0.264 0.000 0.870 86 D CB 0.065 41.077 40.800 0.355 0.000 0.917 86 D HN 0.037 nan 8.370 nan 0.000 0.524 87 T N 1.598 116.261 114.554 0.183 0.000 2.831 87 T HA 0.383 4.733 4.350 0.000 0.000 0.291 87 T C 0.216 175.003 174.700 0.144 0.000 0.981 87 T CA 0.163 62.358 62.100 0.158 0.000 1.174 87 T CB 0.562 69.494 68.868 0.106 0.000 0.929 87 T HN 0.161 nan 8.240 nan 0.000 0.532 88 A N 3.286 126.212 122.820 0.177 0.000 2.544 88 A HA 0.579 4.899 4.320 0.000 0.000 0.291 88 A C -1.027 176.603 177.584 0.076 0.000 1.055 88 A CA -0.801 51.267 52.037 0.051 0.000 0.651 88 A CB 0.794 19.706 19.000 -0.146 0.000 1.296 88 A HN 0.540 nan 8.150 nan 0.000 0.431 89 V N 1.210 121.097 119.914 -0.045 0.000 2.461 89 V HA 0.325 4.446 4.120 0.000 0.000 0.275 89 V C -0.960 175.019 176.094 -0.193 0.000 1.047 89 V CA 0.295 62.529 62.300 -0.110 0.000 0.955 89 V CB 0.273 31.949 31.823 -0.245 0.000 0.988 89 V HN 0.639 nan 8.190 nan 0.000 0.471 90 Y N 4.623 124.862 120.300 -0.101 0.000 2.353 90 Y HA 0.484 5.034 4.550 0.000 0.000 0.340 90 Y C -0.244 175.736 175.900 0.134 0.000 0.972 90 Y CA -0.414 57.741 58.100 0.090 0.000 1.157 90 Y CB 1.021 39.546 38.460 0.108 0.000 1.157 90 Y HN 0.534 nan 8.280 nan 0.000 0.495 91 Y N 2.109 122.673 120.300 0.440 0.000 2.320 91 Y HA 0.323 4.873 4.550 0.000 0.000 0.334 91 Y C 0.275 176.273 175.900 0.164 0.000 1.055 91 Y CA -0.966 57.339 58.100 0.342 0.000 1.143 91 Y CB 1.023 39.730 38.460 0.413 0.000 1.193 91 Y HN 0.579 nan 8.280 nan 0.000 0.477 92 c N 4.019 122.653 118.600 0.057 0.000 2.514 92 c HA 0.857 5.428 4.570 0.000 0.000 0.392 92 c C 0.106 174.021 174.090 -0.291 0.000 1.294 92 c CA -0.305 55.733 56.329 -0.485 0.000 1.957 92 c CB -1.746 40.445 42.510 -0.532 0.000 2.541 92 c HN 0.863 nan 8.230 nan 0.000 0.569 93 A N 6.281 128.845 122.820 -0.427 0.000 2.486 93 A HA 0.723 5.043 4.320 0.000 0.000 0.300 93 A C -0.670 176.710 177.584 -0.340 0.000 1.048 93 A CA -0.652 51.066 52.037 -0.533 0.000 0.696 93 A CB 0.896 19.209 19.000 -1.145 0.000 1.278 93 A HN 0.940 nan 8.150 nan 0.000 0.405 94 R N 1.304 121.602 120.500 -0.338 0.000 2.308 94 R HA 0.462 4.802 4.340 0.000 0.000 0.305 94 R C 0.551 176.752 176.300 -0.165 0.000 1.053 94 R CA 0.234 56.178 56.100 -0.261 0.000 0.957 94 R CB 0.918 30.922 30.300 -0.493 0.000 1.022 94 R HN 0.940 nan 8.270 nan 0.000 0.461 95 G N 2.356 111.169 108.800 0.022 0.000 2.432 95 G HA2 0.022 3.983 3.960 0.000 0.000 0.257 95 G HA3 0.022 3.983 3.960 0.000 0.000 0.257 95 G C 0.277 175.204 174.900 0.046 0.000 1.238 95 G CA -0.492 44.675 45.100 0.111 0.000 0.838 95 G HN 0.717 nan 8.290 nan 0.000 0.547 96 R N 1.453 121.968 120.500 0.025 0.000 2.328 96 R HA 0.134 4.474 4.340 0.000 0.000 0.200 96 R C 0.892 177.223 176.300 0.051 0.000 0.983 96 R CA 0.637 56.755 56.100 0.031 0.000 1.062 96 R CB -0.281 30.016 30.300 -0.005 0.000 0.956 96 R HN 0.609 nan 8.270 nan 0.000 0.479 97 G N -1.709 107.101 108.800 0.017 0.000 2.870 97 G HA2 0.220 4.180 3.960 0.000 0.000 0.299 97 G HA3 0.220 4.180 3.960 0.000 0.000 0.299 97 G C -0.323 174.407 174.900 -0.283 0.000 1.324 97 G CA -0.676 44.336 45.100 -0.147 0.000 0.808 97 G HN 0.039 nan 8.290 nan 0.000 0.535 98 F N -0.397 119.268 119.950 -0.474 0.000 2.325 98 F HA 0.104 4.631 4.527 0.000 0.000 0.299 98 F C 2.415 177.942 175.800 -0.455 0.000 1.090 98 F CA 1.136 58.707 58.000 -0.715 0.000 1.392 98 F CB 0.308 38.520 39.000 -1.313 0.000 1.053 98 F HN 0.303 nan 8.300 nan 0.000 0.521 99 H N -2.122 117.076 119.070 0.214 0.000 2.855 99 H HA 0.330 4.886 4.556 0.000 0.000 0.259 99 H C -0.112 175.297 175.328 0.134 0.000 0.972 99 H CA 0.388 56.551 56.048 0.192 0.000 1.213 99 H CB 0.381 30.233 29.762 0.150 0.000 1.451 99 H HN 0.130 nan 8.280 nan 0.000 0.484 100 M N 2.115 121.671 119.600 -0.074 0.000 2.067 100 M HA 0.127 4.607 4.480 0.000 0.000 0.286 100 M C 0.030 176.341 176.300 0.020 0.000 0.922 100 M CA -0.533 54.678 55.300 -0.147 0.000 0.937 100 M CB 1.941 34.288 32.600 -0.421 0.000 1.550 100 M HN 0.012 nan 8.290 nan 0.000 0.433 101 D N 1.974 122.335 120.400 -0.066 0.000 2.346 101 D HA 0.141 4.781 4.640 0.000 0.000 0.206 101 D C 0.044 176.343 176.300 -0.001 0.000 1.001 101 D CA 0.644 54.636 54.000 -0.013 0.000 0.871 101 D CB 0.636 41.391 40.800 -0.076 0.000 0.943 101 D HN 0.508 nan 8.370 nan 0.000 0.518 102 I N -0.072 120.443 120.570 -0.092 0.000 2.569 102 I HA 0.352 4.522 4.170 0.000 0.000 0.290 102 I C -1.397 174.686 176.117 -0.056 0.000 1.088 102 I CA -0.974 60.296 61.300 -0.050 0.000 1.047 102 I CB 1.751 39.602 38.000 -0.250 0.000 1.237 102 I HN -0.211 nan 8.210 nan 0.000 0.421 103 W N 3.717 124.946 121.300 -0.120 0.000 2.736 103 W HA 0.690 5.350 4.660 0.000 0.000 0.335 103 W C 0.553 177.061 176.519 -0.018 0.000 1.059 103 W CA -0.491 56.801 57.345 -0.088 0.000 1.226 103 W CB 1.698 31.051 29.460 -0.178 0.000 1.416 103 W HN 0.483 nan 8.180 nan 0.000 0.505 104 G N 1.000 109.954 108.800 0.256 0.000 2.621 104 G HA2 0.113 4.074 3.960 0.000 0.000 0.271 104 G HA3 0.113 4.074 3.960 0.000 0.000 0.271 104 G C 0.403 175.525 174.900 0.370 0.000 1.236 104 G CA -0.338 44.903 45.100 0.235 0.000 0.958 104 G HN 0.461 nan 8.290 nan 0.000 0.512 105 Q N -0.351 119.610 119.800 0.270 0.000 2.472 105 Q HA 0.164 4.504 4.340 0.000 0.000 0.208 105 Q C 1.323 177.486 176.000 0.272 0.000 0.958 105 Q CA 0.879 56.851 55.803 0.280 0.000 0.932 105 Q CB 0.050 28.879 28.738 0.151 0.000 1.007 105 Q HN 1.111 nan 8.270 nan 0.000 0.508 106 G N 0.502 109.421 108.800 0.198 0.000 2.712 106 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 106 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 106 G C -0.754 174.140 174.900 -0.011 0.000 1.321 106 G CA -0.108 44.936 45.100 -0.094 0.000 0.813 106 G HN 0.125 nan 8.290 nan 0.000 0.599 107 T N 0.245 114.811 114.554 0.020 0.000 2.886 107 T HA 0.705 5.055 4.350 0.000 0.000 0.292 107 T C 0.270 174.990 174.700 0.034 0.000 1.012 107 T CA 0.419 62.539 62.100 0.033 0.000 0.982 107 T CB 1.317 70.226 68.868 0.067 0.000 1.018 107 T HN 0.981 nan 8.240 nan 0.000 0.451 108 T N 3.773 118.326 114.554 -0.001 0.000 2.780 108 T HA 0.503 4.853 4.350 0.000 0.000 0.294 108 T C -0.303 174.399 174.700 0.003 0.000 0.949 108 T CA -0.389 61.718 62.100 0.011 0.000 1.074 108 T CB 0.780 69.631 68.868 -0.029 0.000 0.910 108 T HN 0.447 nan 8.240 nan 0.000 0.501 109 V N 4.259 124.213 119.914 0.067 0.000 2.384 109 V HA 0.395 4.515 4.120 0.000 0.000 0.287 109 V C 0.222 176.344 176.094 0.047 0.000 1.020 109 V CA -0.727 61.579 62.300 0.010 0.000 0.850 109 V CB 1.686 33.467 31.823 -0.070 0.000 0.987 109 V HN 0.953 nan 8.190 nan 0.000 0.436 110 T N 4.551 119.106 114.554 0.002 0.000 2.893 110 T HA 0.356 4.706 4.350 0.000 0.000 0.324 110 T C -0.181 174.541 174.700 0.037 0.000 1.082 110 T CA -0.296 61.813 62.100 0.016 0.000 0.983 110 T CB 1.089 69.934 68.868 -0.039 0.000 1.005 110 T HN 0.318 nan 8.240 nan 0.000 0.475 111 V N 3.700 123.652 119.914 0.063 0.000 2.353 111 V HA 0.577 4.698 4.120 0.000 0.000 0.264 111 V C 0.365 176.512 176.094 0.088 0.000 1.049 111 V CA -0.223 62.116 62.300 0.065 0.000 0.896 111 V CB 0.647 32.513 31.823 0.072 0.000 1.025 111 V HN 0.852 nan 8.190 nan 0.000 0.475 112 S N 3.018 118.777 115.700 0.097 0.000 2.546 112 S HA 0.409 4.879 4.470 0.000 0.000 0.274 112 S C 0.775 175.440 174.600 0.107 0.000 1.121 112 S CA -0.381 57.899 58.200 0.133 0.000 0.887 112 S CB 2.371 65.708 63.200 0.228 0.000 1.094 112 S HN 0.543 nan 8.310 nan 0.000 0.474 113 S N 1.839 117.593 115.700 0.090 0.000 2.527 113 S HA 0.305 4.775 4.470 0.000 0.000 0.222 113 S C 0.934 175.566 174.600 0.053 0.000 0.985 113 S CA 0.468 58.703 58.200 0.058 0.000 0.921 113 S CB -0.219 63.003 63.200 0.037 0.000 0.772 113 S HN 0.872 nan 8.310 nan 0.000 0.529 114 A N 1.301 124.167 122.820 0.076 0.000 2.259 114 A HA 0.637 4.957 4.320 0.000 0.000 0.278 114 A C 0.463 178.103 177.584 0.094 0.000 1.107 114 A CA -0.369 51.685 52.037 0.028 0.000 0.828 114 A CB 0.300 19.237 19.000 -0.106 0.000 1.111 114 A HN 0.282 nan 8.150 nan 0.000 0.498 115 S N -0.479 115.252 115.700 0.053 0.000 2.654 115 S HA 0.554 5.024 4.470 0.000 0.000 0.283 115 S C 0.460 175.198 174.600 0.230 0.000 1.180 115 S CA -0.075 58.189 58.200 0.107 0.000 1.021 115 S CB 1.169 64.403 63.200 0.055 0.000 1.018 115 S HN 0.992 nan 8.310 nan 0.000 0.532 116 T N -0.138 114.556 114.554 0.233 0.000 2.910 116 T HA 0.496 4.846 4.350 0.000 0.000 0.293 116 T C -0.491 174.370 174.700 0.268 0.000 1.015 116 T CA -0.673 61.617 62.100 0.318 0.000 1.094 116 T CB 0.467 69.476 68.868 0.235 0.000 0.968 116 T HN 0.554 nan 8.240 nan 0.000 0.521 117 K N 1.309 121.905 120.400 0.326 0.000 2.541 117 K HA 0.543 4.864 4.320 0.000 0.000 0.250 117 K C 0.202 176.893 176.600 0.151 0.000 0.950 117 K CA -0.743 55.667 56.287 0.205 0.000 0.805 117 K CB 1.362 33.956 32.500 0.157 0.000 1.166 117 K HN 0.934 nan 8.250 nan 0.000 0.430 118 G N 4.079 112.954 108.800 0.126 0.000 2.503 118 G HA2 0.315 4.275 3.960 0.000 0.000 0.257 118 G HA3 0.315 4.275 3.960 0.000 0.000 0.257 118 G C -2.415 172.476 174.900 -0.016 0.000 1.214 118 G CA -0.995 44.136 45.100 0.051 0.000 0.839 118 G HN 0.462 nan 8.290 nan 0.000 0.559 119 P HA 0.281 nan 4.420 nan 0.000 0.279 119 P C -0.503 176.759 177.300 -0.063 0.000 1.252 119 P CA -0.496 62.597 63.100 -0.012 0.000 0.811 119 P CB 1.561 33.221 31.700 -0.068 0.000 1.035 120 S N 0.245 115.906 115.700 -0.065 0.000 2.457 120 S HA 0.362 4.832 4.470 0.000 0.000 0.289 120 S C 0.016 174.368 174.600 -0.413 0.000 1.163 120 S CA -0.565 57.488 58.200 -0.246 0.000 1.078 120 S CB 0.505 63.607 63.200 -0.163 0.000 0.987 120 S HN 0.185 nan 8.310 nan 0.000 0.482 121 V N 4.616 124.199 119.914 -0.552 0.000 2.398 121 V HA 0.557 4.677 4.120 0.000 0.000 0.286 121 V C -0.958 174.741 176.094 -0.658 0.000 1.026 121 V CA -0.535 61.506 62.300 -0.431 0.000 0.868 121 V CB 0.635 32.309 31.823 -0.247 0.000 0.982 121 V HN 0.736 nan 8.190 nan 0.000 0.443 122 F N 5.613 125.569 119.950 0.010 0.000 2.551 122 F HA 0.629 5.156 4.527 0.000 0.000 0.316 122 F C -2.209 173.610 175.800 0.031 0.000 1.089 122 F CA -2.708 55.303 58.000 0.019 0.000 0.915 122 F CB 2.220 41.233 39.000 0.022 0.000 1.186 122 F HN 0.291 nan 8.300 nan 0.000 0.456 123 P HA 0.264 nan 4.420 nan 0.000 0.274 123 P C -0.978 176.420 177.300 0.164 0.000 1.231 123 P CA -0.190 63.012 63.100 0.171 0.000 0.790 123 P CB 1.347 33.135 31.700 0.147 0.000 0.951 124 L N 1.671 122.988 121.223 0.156 0.000 2.384 124 L HA 0.458 4.798 4.340 0.000 0.000 0.261 124 L C 0.735 177.658 176.870 0.088 0.000 1.024 124 L CA -0.926 53.977 54.840 0.106 0.000 0.899 124 L CB 0.975 43.091 42.059 0.094 0.000 1.243 124 L HN 0.366 nan 8.230 nan 0.000 0.449 125 A N 4.879 127.742 122.820 0.072 0.000 2.483 125 A HA 0.477 4.797 4.320 0.000 0.000 0.238 125 A C -2.090 175.510 177.584 0.026 0.000 1.070 125 A CA -0.733 51.340 52.037 0.059 0.000 0.770 125 A CB -0.391 18.641 19.000 0.054 0.000 1.008 125 A HN 0.398 nan 8.150 nan 0.000 0.497 126 P HA 0.300 nan 4.420 nan 0.000 0.272 126 P C -0.459 176.840 177.300 -0.002 0.000 1.223 126 P CA -0.031 63.059 63.100 -0.016 0.000 0.784 126 P CB 1.090 32.769 31.700 -0.035 0.000 0.923 127 S N -0.077 115.617 115.700 -0.010 0.000 2.697 127 S HA 0.462 4.932 4.470 0.000 0.000 0.289 127 S C -0.355 174.241 174.600 -0.006 0.000 1.149 127 S CA -0.651 57.547 58.200 -0.004 0.000 0.850 127 S CB 1.027 64.224 63.200 -0.005 0.000 1.151 127 S HN 0.624 nan 8.310 nan 0.000 0.491 128 S N 0.806 116.504 115.700 -0.003 0.000 2.558 128 S HA 0.206 4.677 4.470 0.000 0.000 0.287 128 S C 0.266 174.863 174.600 -0.006 0.000 1.321 128 S CA -0.244 57.955 58.200 -0.003 0.000 1.048 128 S CB -0.296 62.903 63.200 -0.000 0.000 0.844 128 S HN 0.722 nan 8.310 nan 0.000 0.512 129 K N 0.717 121.114 120.400 -0.005 0.000 3.264 129 K HA -0.192 4.128 4.320 0.000 0.000 0.267 129 K C 0.331 176.925 176.600 -0.010 0.000 0.886 129 K CA 0.899 57.182 56.287 -0.006 0.000 0.665 129 K CB -1.938 30.560 32.500 -0.004 0.000 1.447 129 K HN 0.798 nan 8.250 nan 0.000 0.464 134 S N 2.114 117.811 115.700 -0.005 0.000 2.434 134 S HA -0.142 4.328 4.470 0.000 0.000 0.243 134 S C 1.887 176.484 174.600 -0.004 0.000 1.045 134 S CA 2.025 60.223 58.200 -0.004 0.000 1.019 134 S CB -0.321 62.878 63.200 -0.002 0.000 0.811 134 S HN 0.968 nan 8.310 nan 0.000 0.485 135 G N -0.609 108.188 108.800 -0.005 0.000 3.452 135 G HA2 0.418 4.378 3.960 0.000 0.000 0.258 135 G HA3 0.418 4.378 3.960 0.000 0.000 0.258 135 G C 0.948 175.844 174.900 -0.006 0.000 1.305 135 G CA 0.095 45.192 45.100 -0.005 0.000 1.514 135 G HN 1.097 nan 8.290 nan 0.000 0.593 136 G N 0.202 108.998 108.800 -0.006 0.000 2.212 136 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 136 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 136 G C 0.568 175.461 174.900 -0.011 0.000 1.002 136 G CA 1.020 46.117 45.100 -0.006 0.000 0.729 136 G HN 1.464 nan 8.290 nan 0.000 0.517 137 T N -2.633 111.911 114.554 -0.017 0.000 2.885 137 T HA 0.877 5.227 4.350 0.000 0.000 0.285 137 T C -0.129 174.548 174.700 -0.040 0.000 1.019 137 T CA 0.206 62.288 62.100 -0.031 0.000 1.010 137 T CB 2.545 71.393 68.868 -0.034 0.000 1.022 137 T HN 1.645 nan 8.240 nan 0.000 0.466 138 A N 1.351 124.133 122.820 -0.063 0.000 2.355 138 A HA 0.926 5.246 4.320 0.000 0.000 0.324 138 A C -0.079 177.436 177.584 -0.115 0.000 1.117 138 A CA -0.944 51.049 52.037 -0.074 0.000 0.785 138 A CB 1.139 20.097 19.000 -0.070 0.000 1.254 138 A HN 1.480 nan 8.150 nan 0.000 0.453 139 A N 1.033 123.794 122.820 -0.099 0.000 2.317 139 A HA 0.792 5.112 4.320 0.000 0.000 0.327 139 A C -0.679 176.831 177.584 -0.123 0.000 1.178 139 A CA -0.416 51.551 52.037 -0.116 0.000 0.817 139 A CB 0.407 19.368 19.000 -0.065 0.000 1.189 139 A HN 1.990 nan 8.150 nan 0.000 0.489 140 L N -0.308 120.810 121.223 -0.175 0.000 2.465 140 L HA 1.047 5.387 4.340 0.000 0.000 0.257 140 L C -0.103 176.718 176.870 -0.082 0.000 0.988 140 L CA -0.020 54.750 54.840 -0.116 0.000 0.827 140 L CB 1.521 43.489 42.059 -0.152 0.000 1.397 140 L HN 1.119 nan 8.230 nan 0.000 0.410 141 G N -0.737 108.135 108.800 0.121 0.000 2.731 141 G HA2 0.644 4.604 3.960 0.000 0.000 0.309 141 G HA3 0.644 4.604 3.960 0.000 0.000 0.309 141 G C -1.869 173.286 174.900 0.426 0.000 1.273 141 G CA -0.534 44.774 45.100 0.347 0.000 0.798 141 G HN 0.799 nan 8.290 nan 0.000 0.509 142 c N -0.470 118.352 118.600 0.371 0.000 2.547 142 c HA 0.679 5.249 4.570 0.000 0.000 0.313 142 c C -0.559 173.620 174.090 0.149 0.000 1.191 142 c CA -0.561 55.880 56.329 0.188 0.000 1.474 142 c CB 0.740 43.257 42.510 0.013 0.000 2.081 142 c HN 0.762 nan 8.230 nan 0.000 0.476 143 L N 4.775 126.085 121.223 0.145 0.000 2.264 143 L HA 0.687 5.027 4.340 0.000 0.000 0.289 143 L C -0.581 176.367 176.870 0.130 0.000 1.044 143 L CA 0.276 55.211 54.840 0.157 0.000 0.807 143 L CB 1.018 43.202 42.059 0.209 0.000 1.192 143 L HN 0.504 nan 8.230 nan 0.000 0.425 144 V N 5.821 125.806 119.914 0.118 0.000 2.294 144 V HA 0.407 4.528 4.120 0.000 0.000 0.272 144 V C 0.103 176.325 176.094 0.213 0.000 1.027 144 V CA -0.631 61.717 62.300 0.081 0.000 0.823 144 V CB 0.652 32.474 31.823 -0.002 0.000 1.030 144 V HN 0.744 nan 8.190 nan 0.000 0.457 145 K N 3.297 123.811 120.400 0.191 0.000 2.206 145 K HA 0.380 4.700 4.320 0.000 0.000 0.264 145 K C -0.663 176.067 176.600 0.217 0.000 0.967 145 K CA -0.496 55.929 56.287 0.231 0.000 0.844 145 K CB 0.892 33.559 32.500 0.277 0.000 1.099 145 K HN 0.679 nan 8.250 nan 0.000 0.441 146 D N 2.650 123.154 120.400 0.173 0.000 2.828 146 D HA -0.223 4.417 4.640 0.000 0.000 0.241 146 D C -1.123 175.258 176.300 0.134 0.000 1.142 146 D CA 1.211 55.270 54.000 0.099 0.000 0.755 146 D CB -1.333 39.518 40.800 0.085 0.000 1.014 146 D HN 0.514 nan 8.370 nan 0.000 0.420 147 Y N -1.470 118.862 120.300 0.054 0.000 2.598 147 Y HA 0.817 5.368 4.550 0.000 0.000 0.340 147 Y C -0.825 175.206 175.900 0.217 0.000 1.038 147 Y CA -1.669 56.410 58.100 -0.036 0.000 1.100 147 Y CB 1.602 39.846 38.460 -0.361 0.000 1.281 147 Y HN -0.015 nan 8.280 nan 0.000 0.488 148 F N 2.785 122.828 119.950 0.154 0.000 2.650 148 F HA 0.644 5.171 4.527 0.000 0.000 0.310 148 F C -2.992 173.042 175.800 0.391 0.000 1.112 148 F CA -2.153 56.005 58.000 0.263 0.000 0.986 148 F CB 2.386 41.490 39.000 0.173 0.000 1.285 148 F HN 0.443 nan 8.300 nan 0.000 0.440 149 P HA 0.215 nan 4.420 nan 0.000 0.297 149 P C -0.945 176.294 177.300 -0.102 0.000 1.307 149 P CA -0.220 62.447 63.100 -0.722 0.000 0.773 149 P CB 0.971 32.146 31.700 -0.875 0.000 1.265 150 E N 0.157 120.125 120.200 -0.387 0.000 2.408 150 E HA 0.182 4.532 4.350 0.000 0.000 0.259 150 E C -1.783 174.757 176.600 -0.099 0.000 1.110 150 E CA -0.865 55.417 56.400 -0.197 0.000 0.929 150 E CB -0.269 29.176 29.700 -0.426 0.000 0.971 150 E HN 0.435 nan 8.360 nan 0.000 0.438 151 P HA 0.336 nan 4.420 nan 0.000 0.292 151 P C -1.077 176.230 177.300 0.011 0.000 1.304 151 P CA -0.603 62.491 63.100 -0.010 0.000 0.848 151 P CB 1.361 33.041 31.700 -0.033 0.000 1.260 152 V N -0.213 119.657 119.914 -0.073 0.000 2.709 152 V HA 0.545 4.665 4.120 0.000 0.000 0.308 152 V C -0.676 175.360 176.094 -0.097 0.000 1.062 152 V CA -0.455 61.750 62.300 -0.158 0.000 0.901 152 V CB 1.977 33.497 31.823 -0.505 0.000 1.003 152 V HN 0.836 nan 8.190 nan 0.000 0.425 153 T N 3.862 118.368 114.554 -0.080 0.000 2.794 153 T HA 0.818 5.169 4.350 0.000 0.000 0.280 153 T C -0.459 174.201 174.700 -0.067 0.000 0.987 153 T CA -0.555 61.515 62.100 -0.049 0.000 0.993 153 T CB 1.441 70.288 68.868 -0.035 0.000 0.939 153 T HN 0.546 nan 8.240 nan 0.000 0.449 163 S N -0.177 115.560 115.700 0.062 0.000 3.641 163 S HA -0.120 4.350 4.470 0.000 0.000 0.346 163 S C 1.324 175.951 174.600 0.046 0.000 1.074 163 S CA 1.618 59.837 58.200 0.032 0.000 1.026 163 S CB -1.508 61.703 63.200 0.019 0.000 0.908 163 S HN 1.147 nan 8.310 nan 0.000 0.479 164 G N -0.464 108.381 108.800 0.075 0.000 2.199 164 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 164 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 164 G C 0.944 175.892 174.900 0.080 0.000 0.982 164 G CA 0.956 46.102 45.100 0.077 0.000 0.632 164 G HN 1.700 nan 8.290 nan 0.000 0.529 165 A N -0.755 122.116 122.820 0.084 0.000 1.898 165 A HA 0.495 4.815 4.320 0.000 0.000 0.216 165 A C 1.320 178.956 177.584 0.088 0.000 1.181 165 A CA 1.744 53.825 52.037 0.073 0.000 0.620 165 A CB -0.022 19.016 19.000 0.064 0.000 0.819 165 A HN 1.303 nan 8.150 nan 0.000 0.442 166 L N 1.156 122.458 121.223 0.131 0.000 2.255 166 L HA 0.414 4.755 4.340 0.000 0.000 0.289 166 L C 1.022 177.966 176.870 0.124 0.000 1.046 166 L CA 0.869 55.786 54.840 0.130 0.000 0.816 166 L CB 1.153 43.321 42.059 0.182 0.000 1.197 166 L HN 0.371 nan 8.230 nan 0.000 0.427 167 T N -1.107 113.491 114.554 0.073 0.000 3.058 167 T HA 0.145 4.495 4.350 0.000 0.000 0.247 167 T C 0.741 175.452 174.700 0.019 0.000 0.987 167 T CA 0.471 62.606 62.100 0.059 0.000 1.062 167 T CB -0.343 68.554 68.868 0.047 0.000 1.048 167 T HN 0.588 nan 8.240 nan 0.000 0.468 168 S N 1.442 117.146 115.700 0.006 0.000 2.549 168 S HA 0.506 4.976 4.470 0.000 0.000 0.286 168 S C 1.019 175.595 174.600 -0.039 0.000 1.314 168 S CA -0.022 58.170 58.200 -0.014 0.000 1.062 168 S CB -0.359 62.836 63.200 -0.009 0.000 0.865 168 S HN 1.716 nan 8.310 nan 0.000 0.498 172 H N 1.935 121.011 119.070 0.010 0.000 3.092 172 H HA 0.559 5.115 4.556 0.000 0.000 0.308 172 H C -0.719 174.662 175.328 0.089 0.000 1.047 172 H CA -0.241 55.786 56.048 -0.036 0.000 1.466 172 H CB 1.369 31.056 29.762 -0.124 0.000 1.597 172 H HN 0.659 nan 8.280 nan 0.000 0.512 173 T N 5.798 120.560 114.554 0.347 0.000 2.743 173 T HA 0.164 4.514 4.350 0.000 0.000 0.293 173 T C -0.188 174.684 174.700 0.286 0.000 0.945 173 T CA -0.208 62.092 62.100 0.332 0.000 1.030 173 T CB -0.006 69.005 68.868 0.238 0.000 0.912 173 T HN 0.292 nan 8.240 nan 0.000 0.483 174 F N 4.081 124.113 119.950 0.136 0.000 2.389 174 F HA 0.349 4.876 4.527 0.000 0.000 0.337 174 F C -1.554 174.316 175.800 0.117 0.000 1.112 174 F CA -2.368 55.682 58.000 0.084 0.000 1.192 174 F CB 0.398 39.377 39.000 -0.037 0.000 1.185 174 F HN 0.355 nan 8.300 nan 0.000 0.552 175 P HA 0.059 nan 4.420 nan 0.000 0.266 175 P C -0.885 176.550 177.300 0.225 0.000 1.195 175 P CA -0.213 63.006 63.100 0.199 0.000 0.768 175 P CB 0.389 32.185 31.700 0.160 0.000 0.838 176 A N 3.107 126.054 122.820 0.212 0.000 2.445 176 A HA 0.248 4.569 4.320 0.000 0.000 0.242 176 A C 0.065 177.792 177.584 0.238 0.000 1.075 176 A CA -0.232 51.954 52.037 0.249 0.000 0.777 176 A CB 0.093 19.251 19.000 0.263 0.000 1.013 176 A HN 0.458 nan 8.150 nan 0.000 0.493 177 V N 3.574 123.612 119.914 0.206 0.000 2.481 177 V HA 0.482 4.602 4.120 0.000 0.000 0.286 177 V C -0.530 175.628 176.094 0.106 0.000 1.042 177 V CA -0.713 61.668 62.300 0.135 0.000 0.928 177 V CB 1.283 33.151 31.823 0.074 0.000 0.986 177 V HN 0.845 nan 8.190 nan 0.000 0.462 178 L N 7.318 128.547 121.223 0.010 0.000 2.259 178 L HA 0.472 4.812 4.340 0.000 0.000 0.288 178 L C 0.261 177.017 176.870 -0.191 0.000 1.051 178 L CA 0.359 55.038 54.840 -0.267 0.000 0.824 178 L CB 1.005 42.886 42.059 -0.296 0.000 1.206 178 L HN 0.778 nan 8.230 nan 0.000 0.429 179 Q N 2.284 121.959 119.800 -0.208 0.000 2.382 179 Q HA 0.328 4.669 4.340 0.000 0.000 0.229 179 Q C 0.442 176.366 176.000 -0.127 0.000 1.006 179 Q CA -0.563 55.164 55.803 -0.126 0.000 0.916 179 Q CB 0.625 29.303 28.738 -0.100 0.000 1.235 179 Q HN 0.730 nan 8.270 nan 0.000 0.512 183 G N 1.566 110.270 108.800 -0.160 0.000 2.175 183 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 183 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 183 G C -0.118 174.644 174.900 -0.230 0.000 0.982 183 G CA 0.310 45.289 45.100 -0.201 0.000 0.641 183 G HN 0.724 nan 8.290 nan 0.000 0.527 184 L N -0.546 120.553 121.223 -0.206 0.000 2.358 184 L HA 0.766 5.106 4.340 0.000 0.000 0.268 184 L C 0.274 176.962 176.870 -0.302 0.000 1.032 184 L CA -1.509 53.242 54.840 -0.148 0.000 0.805 184 L CB 1.067 43.090 42.059 -0.060 0.000 1.253 184 L HN 0.069 nan 8.230 nan 0.000 0.452 185 Y N -0.557 119.544 120.300 -0.331 0.000 2.457 185 Y HA 0.513 5.063 4.550 0.000 0.000 0.333 185 Y C 0.149 175.758 175.900 -0.486 0.000 1.119 185 Y CA -0.402 57.397 58.100 -0.502 0.000 1.143 185 Y CB 2.204 40.115 38.460 -0.916 0.000 1.230 185 Y HN 0.425 nan 8.280 nan 0.000 0.469 186 S N 2.180 117.889 115.700 0.015 0.000 2.549 186 S HA 0.784 5.254 4.470 0.000 0.000 0.280 186 S C -1.688 173.084 174.600 0.287 0.000 1.109 186 S CA -0.719 57.602 58.200 0.201 0.000 0.905 186 S CB 1.787 65.067 63.200 0.134 0.000 1.081 186 S HN 0.516 nan 8.310 nan 0.000 0.477 187 L N -0.649 120.780 121.223 0.343 0.000 2.491 187 L HA 0.983 5.323 4.340 0.000 0.000 0.254 187 L C -0.767 176.215 176.870 0.187 0.000 1.048 187 L CA -0.483 54.512 54.840 0.259 0.000 0.855 187 L CB 1.424 43.659 42.059 0.292 0.000 1.466 187 L HN 0.488 nan 8.230 nan 0.000 0.409 188 S N -0.047 115.752 115.700 0.166 0.000 2.570 188 S HA 0.826 5.296 4.470 0.000 0.000 0.286 188 S C -1.054 173.697 174.600 0.253 0.000 1.099 188 S CA -0.623 57.659 58.200 0.137 0.000 0.913 188 S CB 1.695 64.890 63.200 -0.008 0.000 1.085 188 S HN 0.858 nan 8.310 nan 0.000 0.480 189 S N 1.612 117.484 115.700 0.286 0.000 2.594 189 S HA 0.700 5.170 4.470 0.000 0.000 0.296 189 S C -1.246 173.623 174.600 0.448 0.000 1.124 189 S CA -0.445 58.007 58.200 0.419 0.000 1.011 189 S CB 0.635 64.101 63.200 0.443 0.000 1.016 189 S HN 0.462 nan 8.310 nan 0.000 0.485 190 V N 4.633 124.753 119.914 0.344 0.000 2.555 190 V HA 0.662 4.782 4.120 0.000 0.000 0.302 190 V C -0.400 175.649 176.094 -0.075 0.000 1.038 190 V CA -0.743 61.637 62.300 0.132 0.000 0.887 190 V CB 1.861 33.760 31.823 0.127 0.000 0.991 190 V HN 0.661 nan 8.190 nan 0.000 0.434 191 V N 4.917 124.585 119.914 -0.411 0.000 2.409 191 V HA 0.611 4.731 4.120 0.000 0.000 0.291 191 V C 0.199 176.066 176.094 -0.378 0.000 1.020 191 V CA -0.129 61.845 62.300 -0.543 0.000 0.848 191 V CB 2.203 33.378 31.823 -1.081 0.000 0.990 191 V HN 1.072 nan 8.190 nan 0.000 0.430 192 T N 4.834 119.253 114.554 -0.225 0.000 2.771 192 T HA 0.717 5.067 4.350 0.000 0.000 0.291 192 T C -0.354 174.237 174.700 -0.181 0.000 0.954 192 T CA -0.356 61.642 62.100 -0.170 0.000 1.045 192 T CB 1.193 70.014 68.868 -0.079 0.000 0.917 192 T HN 1.226 nan 8.240 nan 0.000 0.484 193 V N -0.228 119.570 119.914 -0.194 0.000 3.040 193 V HA 0.777 4.897 4.120 0.000 0.000 0.312 193 V C -3.162 172.885 176.094 -0.078 0.000 1.115 193 V CA -3.475 58.737 62.300 -0.147 0.000 0.998 193 V CB 1.620 33.300 31.823 -0.240 0.000 1.042 193 V HN 0.581 nan 8.190 nan 0.000 0.433 194 P HA 0.113 nan 4.420 nan 0.000 0.264 194 P C 0.972 178.273 177.300 0.001 0.000 1.183 194 P CA 0.692 63.788 63.100 -0.006 0.000 0.763 194 P CB 0.771 32.479 31.700 0.014 0.000 0.807 195 S N 1.157 116.855 115.700 -0.003 0.000 2.481 195 S HA -0.128 4.343 4.470 0.000 0.000 0.231 195 S C 1.732 176.344 174.600 0.021 0.000 0.996 195 S CA 1.156 59.357 58.200 0.002 0.000 0.942 195 S CB -1.085 62.113 63.200 -0.004 0.000 0.768 195 S HN 0.501 nan 8.310 nan 0.000 0.520 196 S N 2.721 118.435 115.700 0.023 0.000 2.355 196 S HA -0.076 4.395 4.470 0.000 0.000 0.222 196 S C 1.405 176.032 174.600 0.045 0.000 1.031 196 S CA 0.785 59.002 58.200 0.028 0.000 0.993 196 S CB -1.206 62.008 63.200 0.022 0.000 0.859 196 S HN 0.713 nan 8.310 nan 0.000 0.453 197 S N 2.066 117.804 115.700 0.063 0.000 4.139 197 S HA 0.574 5.045 4.470 0.000 0.000 0.215 197 S C -0.661 174.039 174.600 0.165 0.000 1.390 197 S CA -0.729 57.528 58.200 0.095 0.000 0.885 197 S CB -0.699 62.564 63.200 0.105 0.000 1.560 197 S HN 0.235 nan 8.310 nan 0.000 0.449 198 L N 1.463 122.762 121.223 0.127 0.000 2.381 198 L HA 0.746 5.087 4.340 0.000 0.000 0.274 198 L C 0.874 177.803 176.870 0.098 0.000 0.988 198 L CA 0.281 55.220 54.840 0.166 0.000 0.824 198 L CB 1.317 43.447 42.059 0.119 0.000 1.263 198 L HN 0.622 nan 8.230 nan 0.000 0.410 199 G N 1.052 109.905 108.800 0.089 0.000 2.176 199 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 199 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 199 G C 0.195 175.101 174.900 0.010 0.000 1.024 199 G CA 0.535 45.659 45.100 0.039 0.000 0.755 199 G HN 0.870 nan 8.290 nan 0.000 0.507 206 Y N 2.018 122.401 120.300 0.139 0.000 2.328 206 Y HA 0.743 5.293 4.550 0.000 0.000 0.333 206 Y C 0.066 176.146 175.900 0.300 0.000 0.958 206 Y CA -1.203 57.048 58.100 0.252 0.000 1.167 206 Y CB 1.044 39.641 38.460 0.229 0.000 1.151 206 Y HN 0.434 nan 8.280 nan 0.000 0.470 207 I N 3.882 124.708 120.570 0.427 0.000 2.478 207 I HA 0.346 4.516 4.170 0.000 0.000 0.287 207 I C -0.554 175.468 176.117 -0.158 0.000 1.042 207 I CA -0.942 60.439 61.300 0.135 0.000 1.067 207 I CB 1.371 39.401 38.000 0.050 0.000 1.233 207 I HN 0.645 nan 8.210 nan 0.000 0.431 208 c N 2.855 121.059 118.600 -0.659 0.000 2.452 208 c HA 0.544 5.115 4.570 0.000 0.000 0.379 208 c C 0.014 173.792 174.090 -0.521 0.000 1.275 208 c CA -0.700 54.941 56.329 -1.147 0.000 2.056 208 c CB -0.545 41.130 42.510 -1.393 0.000 2.506 208 c HN 0.803 nan 8.230 nan 0.000 0.560 209 N N 1.931 120.374 118.700 -0.429 0.000 2.558 209 N HA 0.505 5.245 4.740 0.000 0.000 0.242 209 N C -0.939 174.439 175.510 -0.220 0.000 0.979 209 N CA -0.435 52.473 53.050 -0.237 0.000 0.931 209 N CB 1.596 39.993 38.487 -0.150 0.000 1.122 209 N HN 0.645 nan 8.380 nan 0.000 0.508 210 V N 2.090 121.888 119.914 -0.194 0.000 2.407 210 V HA 0.348 4.468 4.120 0.000 0.000 0.278 210 V C -0.078 175.946 176.094 -0.118 0.000 1.037 210 V CA -0.614 61.586 62.300 -0.166 0.000 0.900 210 V CB 1.020 32.737 31.823 -0.176 0.000 0.983 210 V HN 0.648 nan 8.190 nan 0.000 0.459 211 N N 2.685 121.325 118.700 -0.100 0.000 2.491 211 N HA 0.211 4.951 4.740 0.000 0.000 0.274 211 N C -0.819 174.660 175.510 -0.053 0.000 1.023 211 N CA -0.436 52.572 53.050 -0.070 0.000 0.902 211 N CB 0.925 39.373 38.487 -0.065 0.000 1.267 211 N HN 0.822 nan 8.380 nan 0.000 0.503 212 H N 4.010 122.994 119.070 -0.142 0.000 2.680 212 H HA 0.215 4.771 4.556 0.000 0.000 0.260 212 H C 0.400 175.678 175.328 -0.083 0.000 1.328 212 H CA -0.150 55.810 56.048 -0.147 0.000 1.269 212 H CB 0.697 30.359 29.762 -0.166 0.000 1.446 212 H HN 0.533 nan 8.280 nan 0.000 0.527 213 K N 2.981 123.215 120.400 -0.277 0.000 2.063 213 K HA -0.091 4.229 4.320 0.000 0.000 0.208 213 K C -0.959 175.451 176.600 -0.317 0.000 1.048 213 K CA 1.246 57.393 56.287 -0.234 0.000 0.928 213 K CB -0.570 31.836 32.500 -0.156 0.000 0.713 213 K HN 0.472 nan 8.250 nan 0.000 0.442 214 P HA -0.164 nan 4.420 nan 0.000 0.218 214 P C 0.884 178.041 177.300 -0.238 0.000 1.146 214 P CA 1.520 64.389 63.100 -0.384 0.000 0.813 214 P CB 0.081 31.526 31.700 -0.424 0.000 0.778 215 S N -3.264 112.286 115.700 -0.251 0.000 2.593 215 S HA 0.174 4.644 4.470 0.000 0.000 0.236 215 S C 0.424 175.033 174.600 0.015 0.000 0.991 215 S CA -0.458 57.759 58.200 0.030 0.000 0.963 215 S CB -1.281 62.084 63.200 0.276 0.000 0.865 215 S HN 0.111 nan 8.310 nan 0.000 0.488 216 N N 0.905 119.574 118.700 -0.051 0.000 2.721 216 N HA -0.125 4.615 4.740 0.000 0.000 0.249 216 N C -1.135 174.372 175.510 -0.005 0.000 1.072 216 N CA 0.817 53.846 53.050 -0.034 0.000 0.710 216 N CB -1.407 37.066 38.487 -0.023 0.000 0.993 216 N HN 0.418 nan 8.380 nan 0.000 0.547 217 T N 1.215 115.783 114.554 0.024 0.000 2.743 217 T HA 0.316 4.666 4.350 0.000 0.000 0.292 217 T C 0.113 174.811 174.700 -0.003 0.000 0.972 217 T CA -0.170 61.950 62.100 0.034 0.000 0.967 217 T CB 1.286 70.208 68.868 0.090 0.000 0.926 217 T HN 0.059 nan 8.240 nan 0.000 0.459 218 K N 2.818 123.202 120.400 -0.028 0.000 2.483 218 K HA 0.624 4.944 4.320 0.000 0.000 0.256 218 K C -1.225 175.338 176.600 -0.061 0.000 0.961 218 K CA -0.660 55.597 56.287 -0.049 0.000 0.873 218 K CB 1.975 34.448 32.500 -0.045 0.000 1.107 218 K HN 0.298 nan 8.250 nan 0.000 0.432 219 V N 2.879 122.742 119.914 -0.085 0.000 2.588 219 V HA 0.299 4.420 4.120 0.000 0.000 0.304 219 V C -0.818 175.206 176.094 -0.118 0.000 1.042 219 V CA -0.971 61.269 62.300 -0.099 0.000 0.877 219 V CB 1.992 33.743 31.823 -0.120 0.000 0.996 219 V HN 0.694 nan 8.190 nan 0.000 0.425 220 D N 3.549 123.888 120.400 -0.101 0.000 2.278 220 D HA 0.551 5.192 4.640 0.000 0.000 0.245 220 D C -0.518 175.723 176.300 -0.097 0.000 1.052 220 D CA -0.597 53.337 54.000 -0.109 0.000 0.834 220 D CB 2.565 43.319 40.800 -0.077 0.000 1.194 220 D HN 0.289 nan 8.370 nan 0.000 0.481 221 K N 1.598 121.928 120.400 -0.117 0.000 2.545 221 K HA 0.229 4.549 4.320 0.000 0.000 0.252 221 K C -0.313 176.274 176.600 -0.021 0.000 0.948 221 K CA -0.672 55.571 56.287 -0.072 0.000 0.827 221 K CB 1.841 34.286 32.500 -0.092 0.000 1.128 221 K HN 0.184 nan 8.250 nan 0.000 0.429 226 E N 5.347 125.641 120.200 0.157 0.000 2.222 226 E HA 0.506 4.856 4.350 0.000 0.000 0.267 226 E C -2.314 174.349 176.600 0.105 0.000 0.963 226 E CA -2.119 54.362 56.400 0.135 0.000 0.837 226 E CB 2.228 31.987 29.700 0.098 0.000 1.183 226 E HN 0.403 nan 8.360 nan 0.000 0.403 227 P HA 0.091 nan 4.420 nan 0.000 0.228 227 P C -0.459 176.872 177.300 0.051 0.000 1.748 227 P CA 0.316 63.455 63.100 0.065 0.000 0.909 227 P CB -0.466 31.271 31.700 0.062 0.000 1.882 228 K N 0.000 120.432 120.400 0.053 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.312 56.287 0.043 0.000 0.838 228 K CB 0.000 32.528 32.500 0.047 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543