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 1r4w_1_B DATA FIRST_RESID 2 DATA SEQUENCE GPAPRVLELF YDVLSPYSWL GFEVLCRYQH LWNIKLKLRP ALLAGIMKDS DATA SEQUENCE GNQPPAMVPH KGQYILKEIP LLKQLFQVPM SVPKDFFGEH VKKGTVNAMR DATA SEQUENCE FLTAVSMEQP EMLEKVSREL WMRIWSRDED ITESQNILSA AEKAGMATAQ DATA SEQUENCE AQHLLNKIST ELVKSKLRET TGAACKYGAF GLPTTVAHVD GKTYMLFGSD DATA SEQUENCE RMELLAYLLG EKWMGPVPPT L 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.906 174.900 0.011 0.000 0.946 2 G CA 0.000 45.107 45.100 0.011 0.000 0.502 3 P HA 0.530 nan 4.420 nan 0.000 0.268 3 P C 0.380 177.688 177.300 0.013 0.000 1.204 3 P CA 0.001 63.107 63.100 0.009 0.000 0.768 3 P CB 1.152 32.855 31.700 0.004 0.000 0.842 4 A N 5.930 128.758 122.820 0.013 0.000 2.540 4 A HA 0.285 4.604 4.320 -0.002 0.000 0.239 4 A C -1.658 175.939 177.584 0.022 0.000 1.061 4 A CA -0.893 51.154 52.037 0.016 0.000 0.758 4 A CB -1.074 17.934 19.000 0.014 0.000 0.991 4 A HN 0.523 nan 8.150 nan 0.000 0.502 5 P HA 0.158 nan 4.420 nan 0.000 0.268 5 P C -0.613 176.712 177.300 0.041 0.000 1.208 5 P CA -0.045 63.077 63.100 0.037 0.000 0.777 5 P CB 0.438 32.162 31.700 0.041 0.000 0.875 6 R N 0.866 121.398 120.500 0.053 0.000 2.297 6 R HA 0.393 4.732 4.340 -0.002 0.000 0.308 6 R C -0.434 175.919 176.300 0.089 0.000 1.029 6 R CA -0.804 55.337 56.100 0.069 0.000 0.929 6 R CB 0.262 30.599 30.300 0.062 0.000 1.046 6 R HN 0.222 nan 8.270 nan 0.000 0.461 7 V N 4.697 124.673 119.914 0.104 0.000 2.530 7 V HA 0.231 4.350 4.120 -0.002 0.000 0.282 7 V C -0.328 175.888 176.094 0.203 0.000 1.048 7 V CA -0.409 61.956 62.300 0.108 0.000 0.997 7 V CB 1.041 32.880 31.823 0.026 0.000 0.987 7 V HN 0.385 nan 8.190 nan 0.000 0.477 8 L N 5.103 126.413 121.223 0.145 0.000 2.349 8 L HA 0.497 4.836 4.340 -0.002 0.000 0.278 8 L C -0.029 176.899 176.870 0.097 0.000 0.996 8 L CA -0.143 54.778 54.840 0.135 0.000 0.825 8 L CB 1.730 43.858 42.059 0.115 0.000 1.243 8 L HN 0.648 nan 8.230 nan 0.000 0.412 9 E N 3.418 123.672 120.200 0.090 0.000 2.134 9 E HA 0.412 4.761 4.350 -0.002 0.000 0.278 9 E C -1.150 175.417 176.600 -0.055 0.000 0.959 9 E CA -0.850 55.539 56.400 -0.019 0.000 0.783 9 E CB 2.214 31.912 29.700 -0.004 0.000 1.095 9 E HN 0.232 nan 8.360 nan 0.000 0.399 10 L N 4.739 125.920 121.223 -0.070 0.000 2.280 10 L HA 0.416 4.755 4.340 -0.002 0.000 0.287 10 L C -1.548 175.372 176.870 0.083 0.000 1.023 10 L CA -0.267 54.619 54.840 0.077 0.000 0.819 10 L CB 0.175 42.321 42.059 0.146 0.000 1.212 10 L HN 0.358 nan 8.230 nan 0.000 0.420 11 F N 6.513 126.635 119.950 0.287 0.000 2.410 11 F HA 0.564 5.090 4.527 -0.002 0.000 0.349 11 F C -0.228 175.807 175.800 0.391 0.000 1.117 11 F CA -0.056 58.113 58.000 0.282 0.000 1.104 11 F CB 0.863 39.962 39.000 0.166 0.000 1.122 11 F HN 0.534 nan 8.300 nan 0.000 0.483 12 Y N 0.002 120.478 120.300 0.294 0.000 2.655 12 Y HA 0.688 5.237 4.550 -0.001 0.000 0.336 12 Y C -1.973 174.033 175.900 0.176 0.000 1.154 12 Y CA -1.831 56.441 58.100 0.285 0.000 1.055 12 Y CB 1.443 40.137 38.460 0.390 0.000 1.295 12 Y HN 0.444 nan 8.280 nan 0.000 0.465 13 D N 0.862 121.398 120.400 0.226 0.000 2.936 13 D HA 0.251 4.890 4.640 -0.002 0.000 0.238 13 D C 0.589 176.928 176.300 0.066 0.000 1.248 13 D CA -0.517 53.484 54.000 0.002 0.000 0.903 13 D CB 2.741 43.583 40.800 0.070 0.000 1.544 13 D HN 0.800 nan 8.370 nan 0.000 0.543 14 V N 2.624 122.358 119.914 -0.301 0.000 3.026 14 V HA -0.109 4.010 4.120 -0.002 0.000 0.265 14 V C 2.048 178.147 176.094 0.009 0.000 1.121 14 V CA 0.833 62.711 62.300 -0.704 0.000 1.142 14 V CB -0.783 30.419 31.823 -1.034 0.000 0.730 14 V HN 0.502 nan 8.190 nan 0.000 0.503 15 L N 1.251 122.563 121.223 0.148 0.000 2.275 15 L HA 0.147 4.486 4.340 -0.002 0.000 0.215 15 L C 1.612 178.835 176.870 0.589 0.000 1.119 15 L CA 1.563 56.605 54.840 0.337 0.000 0.790 15 L CB -0.486 41.696 42.059 0.204 0.000 0.919 15 L HN 0.490 nan 8.230 nan 0.000 0.443 16 S N 0.383 116.366 115.700 0.471 0.000 2.439 16 S HA 0.284 4.753 4.470 -0.002 0.000 0.282 16 S C -1.402 173.214 174.600 0.027 0.000 1.170 16 S CA -1.310 57.100 58.200 0.351 0.000 1.054 16 S CB 0.658 64.064 63.200 0.344 0.000 0.956 16 S HN 0.176 nan 8.310 nan 0.000 0.490 17 P HA -0.074 nan 4.420 nan 0.000 0.220 17 P C 0.613 177.512 177.300 -0.669 0.000 1.152 17 P CA 1.032 63.433 63.100 -1.165 0.000 0.812 17 P CB -0.047 30.409 31.700 -2.074 0.000 0.792 18 Y N 0.677 120.774 120.300 -0.339 0.000 2.373 18 Y HA -0.045 4.504 4.550 -0.002 0.000 0.293 18 Y C 2.824 178.604 175.900 -0.199 0.000 1.129 18 Y CA 1.229 59.150 58.100 -0.299 0.000 1.226 18 Y CB -1.050 37.276 38.460 -0.223 0.000 1.000 18 Y HN -0.044 nan 8.280 nan 0.000 0.549 19 S N -0.968 114.799 115.700 0.112 0.000 2.399 19 S HA -0.207 4.262 4.470 -0.002 0.000 0.231 19 S C 1.589 176.191 174.600 0.003 0.000 1.022 19 S CA 1.171 59.507 58.200 0.227 0.000 0.983 19 S CB -0.504 63.014 63.200 0.529 0.000 0.803 19 S HN 0.661 nan 8.310 nan 0.000 0.480 20 W N 2.439 123.294 121.300 -0.742 0.000 2.388 20 W HA 0.082 4.741 4.660 -0.001 0.000 0.294 20 W C 1.556 177.676 176.519 -0.664 0.000 1.212 20 W CA 0.502 56.937 57.345 -1.516 0.000 1.271 20 W CB -0.828 27.464 29.460 -1.946 0.000 1.126 20 W HN 0.227 nan 8.180 nan 0.000 0.535 21 L N -0.067 120.898 121.223 -0.429 0.000 2.027 21 L HA -0.079 4.260 4.340 -0.002 0.000 0.206 21 L C 2.662 179.487 176.870 -0.075 0.000 1.074 21 L CA 1.609 56.147 54.840 -0.503 0.000 0.745 21 L CB -1.560 39.942 42.059 -0.929 0.000 0.898 21 L HN 0.071 nan 8.230 nan 0.000 0.433 22 G N -0.310 108.494 108.800 0.008 0.000 2.418 22 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 22 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 22 G C 1.510 176.511 174.900 0.168 0.000 1.158 22 G CA 0.650 45.834 45.100 0.139 0.000 0.771 22 G HN 0.311 nan 8.290 nan 0.000 0.545 23 F N 1.686 121.622 119.950 -0.024 0.000 2.095 23 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 23 F C 2.641 178.445 175.800 0.007 0.000 1.104 23 F CA 2.025 60.010 58.000 -0.025 0.000 1.232 23 F CB 0.078 39.020 39.000 -0.098 0.000 0.987 23 F HN 0.082 nan 8.300 nan 0.000 0.475 24 E N 0.274 120.596 120.200 0.202 0.000 2.106 24 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 24 E C 2.573 179.160 176.600 -0.023 0.000 0.984 24 E CA 1.291 57.722 56.400 0.051 0.000 0.806 24 E CB -0.878 28.845 29.700 0.039 0.000 0.750 24 E HN 0.374 nan 8.360 nan 0.000 0.458 25 V N 1.796 121.766 119.914 0.093 0.000 2.255 25 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 25 V C 2.544 178.687 176.094 0.082 0.000 1.051 25 V CA 1.583 63.959 62.300 0.127 0.000 1.018 25 V CB -0.565 31.428 31.823 0.284 0.000 0.641 25 V HN 0.209 nan 8.190 nan 0.000 0.445 26 L N -1.130 120.108 121.223 0.025 0.000 2.093 26 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 26 L C 2.610 179.391 176.870 -0.148 0.000 1.085 26 L CA 1.243 56.067 54.840 -0.026 0.000 0.755 26 L CB -0.750 41.298 42.059 -0.018 0.000 0.904 26 L HN 0.392 nan 8.230 nan 0.000 0.435 27 C N 0.039 119.172 119.300 -0.279 0.000 2.425 27 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 27 C C 2.894 177.777 174.990 -0.178 0.000 1.280 27 C CA 0.745 59.576 59.018 -0.312 0.000 1.744 27 C CB -0.950 26.518 27.740 -0.453 0.000 1.989 27 C HN 0.445 nan 8.230 nan 0.000 0.491 28 R N -1.323 119.078 120.500 -0.165 0.000 2.148 28 R HA -0.048 4.291 4.340 -0.002 0.000 0.223 28 R C 1.510 177.608 176.300 -0.338 0.000 1.088 28 R CA 1.168 57.150 56.100 -0.196 0.000 0.985 28 R CB -0.226 29.861 30.300 -0.356 0.000 0.880 28 R HN 0.562 nan 8.270 nan 0.000 0.451 29 Y N 1.315 121.400 120.300 -0.358 0.000 2.500 29 Y HA -0.002 4.546 4.550 -0.004 0.000 0.270 29 Y C 2.011 177.687 175.900 -0.373 0.000 1.134 29 Y CA 0.312 58.072 58.100 -0.566 0.000 1.293 29 Y CB 0.218 38.015 38.460 -1.105 0.000 1.063 29 Y HN 0.119 nan 8.280 nan 0.000 0.534 30 Q N -0.952 118.703 119.800 -0.241 0.000 2.541 30 Q HA -0.127 4.212 4.340 -0.002 0.000 0.215 30 Q C 0.445 176.228 176.000 -0.363 0.000 0.977 30 Q CA 1.315 56.957 55.803 -0.269 0.000 0.934 30 Q CB -0.293 28.224 28.738 -0.369 0.000 0.988 30 Q HN 0.525 nan 8.270 nan 0.000 0.521 31 H N -0.549 118.489 119.070 -0.054 0.000 2.705 31 H HA 0.254 4.808 4.556 -0.003 0.000 0.269 31 H C 1.342 176.655 175.328 -0.025 0.000 0.998 31 H CA 0.258 56.279 56.048 -0.047 0.000 1.193 31 H CB 0.749 30.455 29.762 -0.093 0.000 1.485 31 H HN 0.260 nan 8.280 nan 0.000 0.521 32 L N -1.342 119.917 121.223 0.061 0.000 2.547 32 L HA 0.170 4.509 4.340 -0.002 0.000 0.218 32 L C 0.357 177.417 176.870 0.317 0.000 1.048 32 L CA 0.025 54.932 54.840 0.112 0.000 0.859 32 L CB 0.293 42.344 42.059 -0.014 0.000 1.128 32 L HN 0.020 nan 8.230 nan 0.000 0.483 33 W N 0.791 122.168 121.300 0.129 0.000 2.359 33 W HA 0.260 4.917 4.660 -0.005 0.000 0.344 33 W C 0.525 177.070 176.519 0.044 0.000 1.170 33 W CA -1.342 56.056 57.345 0.089 0.000 1.296 33 W CB 0.053 29.566 29.460 0.088 0.000 1.197 33 W HN -0.109 nan 8.180 nan 0.000 0.618 34 N N 3.006 121.839 118.700 0.220 0.000 3.178 34 N HA 0.140 4.879 4.740 -0.002 0.000 0.300 34 N C -0.666 174.912 175.510 0.113 0.000 1.242 34 N CA 0.086 53.209 53.050 0.123 0.000 1.192 34 N CB -0.876 37.649 38.487 0.062 0.000 1.463 34 N HN 0.357 nan 8.380 nan 0.000 0.539 35 I N -2.248 118.412 120.570 0.150 0.000 3.206 35 I HA 0.699 4.868 4.170 -0.002 0.000 0.313 35 I C -0.668 175.493 176.117 0.074 0.000 1.103 35 I CA -1.358 60.017 61.300 0.126 0.000 0.985 35 I CB 1.935 40.053 38.000 0.196 0.000 1.240 35 I HN -0.096 nan 8.210 nan 0.000 0.464 36 K N 3.157 123.594 120.400 0.061 0.000 2.604 36 K HA 0.485 4.804 4.320 -0.002 0.000 0.247 36 K C -1.799 174.818 176.600 0.029 0.000 0.956 36 K CA -0.470 55.835 56.287 0.030 0.000 0.896 36 K CB 1.369 33.885 32.500 0.026 0.000 1.131 36 K HN 0.700 nan 8.250 nan 0.000 0.440 37 L N 3.768 124.992 121.223 0.001 0.000 2.319 37 L HA 0.422 4.761 4.340 -0.002 0.000 0.280 37 L C -0.859 176.010 176.870 -0.003 0.000 1.099 37 L CA 0.573 55.410 54.840 -0.005 0.000 0.828 37 L CB 0.412 42.439 42.059 -0.054 0.000 1.150 37 L HN 0.628 nan 8.230 nan 0.000 0.442 38 K N 6.239 126.643 120.400 0.007 0.000 2.464 38 K HA 0.411 4.730 4.320 -0.002 0.000 0.252 38 K C -1.149 175.454 176.600 0.005 0.000 1.000 38 K CA -0.474 55.816 56.287 0.005 0.000 0.951 38 K CB 0.894 33.392 32.500 -0.002 0.000 1.183 38 K HN 0.588 nan 8.250 nan 0.000 0.445 39 L N 4.069 125.329 121.223 0.062 0.000 2.410 39 L HA 0.233 4.572 4.340 -0.002 0.000 0.273 39 L C 0.428 177.397 176.870 0.165 0.000 1.144 39 L CA -0.143 54.809 54.840 0.186 0.000 0.863 39 L CB 0.225 42.441 42.059 0.261 0.000 1.140 39 L HN 0.288 nan 8.230 nan 0.000 0.463 40 R N 3.842 124.416 120.500 0.123 0.000 2.335 40 R HA 0.343 4.682 4.340 -0.002 0.000 0.302 40 R C -2.576 173.671 176.300 -0.088 0.000 1.147 40 R CA -2.249 53.793 56.100 -0.096 0.000 1.111 40 R CB 0.977 30.880 30.300 -0.662 0.000 1.122 40 R HN 0.240 nan 8.270 nan 0.000 0.557 41 P HA 0.085 nan 4.420 nan 0.000 0.267 41 P C -0.730 176.438 177.300 -0.219 0.000 1.209 41 P CA 0.269 63.051 63.100 -0.530 0.000 0.763 41 P CB 0.974 32.470 31.700 -0.341 0.000 0.816 42 A N 3.977 126.675 122.820 -0.202 0.000 2.485 42 A HA 0.696 5.015 4.320 -0.002 0.000 0.292 42 A C -1.393 176.168 177.584 -0.039 0.000 1.147 42 A CA -0.804 51.234 52.037 0.002 0.000 0.750 42 A CB 1.217 20.331 19.000 0.189 0.000 1.331 42 A HN 0.494 nan 8.150 nan 0.000 0.419 43 L N 2.179 123.404 121.223 0.005 0.000 2.280 43 L HA 0.224 4.563 4.340 -0.002 0.000 0.287 43 L C 0.914 177.805 176.870 0.036 0.000 1.023 43 L CA -0.644 54.199 54.840 0.006 0.000 0.819 43 L CB 1.444 43.506 42.059 0.005 0.000 1.212 43 L HN 0.955 nan 8.230 nan 0.000 0.420 44 L N 5.253 126.510 121.223 0.056 0.000 1.997 44 L HA -0.235 4.104 4.340 -0.002 0.000 0.216 44 L C 2.441 179.350 176.870 0.065 0.000 1.074 44 L CA 2.649 57.539 54.840 0.082 0.000 0.763 44 L CB -0.488 41.638 42.059 0.112 0.000 0.890 44 L HN 0.777 nan 8.230 nan 0.000 0.434 45 A N -0.726 122.126 122.820 0.053 0.000 1.917 45 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 45 A C 2.369 179.976 177.584 0.038 0.000 1.182 45 A CA 1.988 54.053 52.037 0.046 0.000 0.633 45 A CB -1.654 17.367 19.000 0.036 0.000 0.819 45 A HN 0.577 nan 8.150 nan 0.000 0.448 46 G N -0.174 108.645 108.800 0.031 0.000 2.418 46 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.217 46 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.217 46 G C 1.378 176.293 174.900 0.025 0.000 1.158 46 G CA 1.094 46.208 45.100 0.024 0.000 0.771 46 G HN 0.397 nan 8.290 nan 0.000 0.545 47 I N 0.720 121.308 120.570 0.030 0.000 2.315 47 I HA -0.070 4.099 4.170 -0.002 0.000 0.248 47 I C 2.660 178.800 176.117 0.038 0.000 1.117 47 I CA 0.898 62.213 61.300 0.024 0.000 1.404 47 I CB -0.832 37.183 38.000 0.024 0.000 1.071 47 I HN 0.138 nan 8.210 nan 0.000 0.419 48 M N 0.460 120.090 119.600 0.051 0.000 2.213 48 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 48 M C 2.160 178.488 176.300 0.047 0.000 1.062 48 M CA 1.493 56.829 55.300 0.061 0.000 1.105 48 M CB -1.019 31.624 32.600 0.071 0.000 1.385 48 M HN 0.224 nan 8.290 nan 0.000 0.417 49 K N -0.107 120.315 120.400 0.037 0.000 2.078 49 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 49 K C 0.366 176.978 176.600 0.021 0.000 1.043 49 K CA 0.933 57.236 56.287 0.027 0.000 0.960 49 K CB 0.176 32.690 32.500 0.023 0.000 0.761 49 K HN 0.090 nan 8.250 nan 0.000 0.448 50 D N 0.449 120.860 120.400 0.018 0.000 2.396 50 D HA -0.037 4.602 4.640 -0.002 0.000 0.255 50 D C 0.648 176.957 176.300 0.015 0.000 1.224 50 D CA 0.446 54.453 54.000 0.011 0.000 0.894 50 D CB 0.571 41.374 40.800 0.005 0.000 0.939 50 D HN 0.280 nan 8.370 nan 0.000 0.506 51 S N -2.525 113.189 115.700 0.024 0.000 2.483 51 S HA 0.230 4.699 4.470 -0.002 0.000 0.280 51 S C 1.415 176.031 174.600 0.026 0.000 1.059 51 S CA 0.330 58.549 58.200 0.033 0.000 1.359 51 S CB 0.099 63.336 63.200 0.062 0.000 1.171 51 S HN 0.202 nan 8.310 nan 0.000 0.625 52 G N 1.884 110.700 108.800 0.026 0.000 2.272 52 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.280 52 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.280 52 G C -0.415 174.499 174.900 0.024 0.000 1.067 52 G CA 0.216 45.328 45.100 0.020 0.000 0.902 52 G HN 0.751 nan 8.290 nan 0.000 0.500 53 N N 0.394 119.121 118.700 0.044 0.000 2.443 53 N HA 0.429 5.168 4.740 -0.002 0.000 0.269 53 N C 0.519 176.072 175.510 0.072 0.000 0.985 53 N CA -0.634 52.449 53.050 0.055 0.000 0.921 53 N CB 0.771 39.313 38.487 0.093 0.000 1.195 53 N HN 0.348 nan 8.380 nan 0.000 0.492 54 Q N 2.529 122.369 119.800 0.067 0.000 2.382 54 Q HA 0.364 4.703 4.340 -0.002 0.000 0.229 54 Q C -2.118 173.956 176.000 0.123 0.000 1.006 54 Q CA -1.545 54.310 55.803 0.086 0.000 0.916 54 Q CB -0.510 28.271 28.738 0.071 0.000 1.235 54 Q HN 0.514 nan 8.270 nan 0.000 0.512 55 P HA 0.017 nan 4.420 nan 0.000 0.265 55 P C -1.929 175.496 177.300 0.209 0.000 1.193 55 P CA -0.854 62.370 63.100 0.207 0.000 0.765 55 P CB 0.233 32.115 31.700 0.302 0.000 0.823 56 P HA -0.098 nan 4.420 nan 0.000 0.230 56 P C 1.103 178.539 177.300 0.226 0.000 1.158 56 P CA 0.899 64.123 63.100 0.206 0.000 0.769 56 P CB -0.182 31.654 31.700 0.226 0.000 0.807 57 A N 0.814 123.796 122.820 0.271 0.000 2.167 57 A HA -0.056 4.263 4.320 -0.002 0.000 0.214 57 A C 2.175 179.930 177.584 0.285 0.000 1.151 57 A CA 0.797 53.021 52.037 0.311 0.000 0.735 57 A CB -1.250 17.989 19.000 0.400 0.000 0.802 57 A HN 0.277 nan 8.150 nan 0.000 0.467 58 M N -1.053 118.686 119.600 0.231 0.000 2.202 58 M HA -0.024 4.455 4.480 -0.002 0.000 0.262 58 M C 0.020 176.392 176.300 0.120 0.000 1.063 58 M CA 1.284 56.675 55.300 0.151 0.000 1.097 58 M CB -0.778 31.889 32.600 0.111 0.000 1.382 58 M HN -0.018 nan 8.290 nan 0.000 0.413 59 V N 3.856 123.849 119.914 0.131 0.000 2.356 59 V HA 0.117 4.236 4.120 -0.002 0.000 0.258 59 V C -1.226 174.955 176.094 0.145 0.000 1.065 59 V CA -1.261 61.105 62.300 0.111 0.000 0.935 59 V CB 0.062 31.948 31.823 0.105 0.000 1.061 59 V HN 0.204 nan 8.190 nan 0.000 0.484 60 P HA -0.299 nan 4.420 nan 0.000 0.219 60 P C 1.372 178.816 177.300 0.241 0.000 1.159 60 P CA 1.917 65.109 63.100 0.153 0.000 0.944 60 P CB 0.078 31.829 31.700 0.085 0.000 0.792 61 H N -0.788 118.337 119.070 0.092 0.000 2.457 61 H HA -0.114 4.441 4.556 -0.002 0.000 0.297 61 H C 2.461 177.868 175.328 0.132 0.000 1.092 61 H CA 1.213 57.319 56.048 0.097 0.000 1.309 61 H CB 0.109 29.910 29.762 0.064 0.000 1.382 61 H HN 0.186 nan 8.280 nan 0.000 0.535 62 K N 0.129 120.681 120.400 0.254 0.000 2.076 62 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 62 K C 2.474 179.238 176.600 0.274 0.000 1.051 62 K CA 0.892 57.316 56.287 0.229 0.000 0.949 62 K CB -0.030 32.575 32.500 0.176 0.000 0.726 62 K HN 0.230 nan 8.250 nan 0.000 0.443 63 G N 0.930 109.881 108.800 0.252 0.000 2.440 63 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 63 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 63 G C 1.257 176.292 174.900 0.226 0.000 1.154 63 G CA 0.743 45.995 45.100 0.253 0.000 0.767 63 G HN 0.419 nan 8.290 nan 0.000 0.552 64 Q N -0.923 119.005 119.800 0.213 0.000 2.135 64 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 64 Q C 2.237 178.330 176.000 0.154 0.000 0.981 64 Q CA 1.464 57.366 55.803 0.165 0.000 0.856 64 Q CB -0.382 28.447 28.738 0.151 0.000 0.902 64 Q HN 0.653 nan 8.270 nan 0.000 0.425 65 Y N 1.449 121.797 120.300 0.078 0.000 2.181 65 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 65 Y C 1.876 177.828 175.900 0.087 0.000 1.146 65 Y CA 1.136 59.274 58.100 0.063 0.000 1.164 65 Y CB -0.043 38.456 38.460 0.067 0.000 0.982 65 Y HN 0.011 nan 8.280 nan 0.000 0.515 66 I N 0.511 121.165 120.570 0.141 0.000 2.163 66 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 66 I C 2.379 178.467 176.117 -0.048 0.000 1.085 66 I CA 1.538 62.886 61.300 0.080 0.000 1.347 66 I CB -1.613 36.523 38.000 0.226 0.000 1.044 66 I HN 0.343 nan 8.210 nan 0.000 0.408 67 L N 0.029 121.255 121.223 0.005 0.000 2.201 67 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 67 L C 2.436 179.268 176.870 -0.062 0.000 1.105 67 L CA 1.036 55.866 54.840 -0.016 0.000 0.775 67 L CB -0.639 41.440 42.059 0.034 0.000 0.913 67 L HN 0.233 nan 8.230 nan 0.000 0.440 68 K N 0.185 120.530 120.400 -0.091 0.000 2.186 68 K HA -0.134 4.185 4.320 -0.002 0.000 0.202 68 K C 1.924 178.415 176.600 -0.182 0.000 1.052 68 K CA 0.803 57.023 56.287 -0.111 0.000 0.965 68 K CB 0.117 32.565 32.500 -0.085 0.000 0.746 68 K HN 0.343 nan 8.250 nan 0.000 0.457 69 E N 1.231 121.248 120.200 -0.306 0.000 2.107 69 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 69 E C 1.917 178.384 176.600 -0.221 0.000 0.982 69 E CA 0.485 56.691 56.400 -0.324 0.000 0.809 69 E CB 0.197 29.569 29.700 -0.548 0.000 0.756 69 E HN 0.019 nan 8.360 nan 0.000 0.459 70 I N 1.505 121.932 120.570 -0.239 0.000 2.151 70 I HA -0.198 3.971 4.170 -0.002 0.000 0.243 70 I C -0.581 175.410 176.117 -0.211 0.000 1.080 70 I CA 1.269 62.396 61.300 -0.289 0.000 1.339 70 I CB -2.253 35.575 38.000 -0.286 0.000 1.039 70 I HN 0.163 nan 8.210 nan 0.000 0.409 71 P HA -0.094 nan 4.420 nan 0.000 0.220 71 P C 2.143 179.390 177.300 -0.089 0.000 1.148 71 P CA 1.228 64.270 63.100 -0.097 0.000 0.803 71 P CB 0.052 31.711 31.700 -0.068 0.000 0.782 72 L N -2.129 119.039 121.223 -0.092 0.000 2.202 72 L HA -0.003 4.335 4.340 -0.002 0.000 0.205 72 L C 2.327 179.174 176.870 -0.038 0.000 1.083 72 L CA 0.827 55.634 54.840 -0.056 0.000 0.790 72 L CB -0.869 41.162 42.059 -0.046 0.000 0.942 72 L HN -0.068 nan 8.230 nan 0.000 0.452 73 L N 0.758 121.937 121.223 -0.073 0.000 2.141 73 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 73 L C 2.721 179.549 176.870 -0.070 0.000 1.094 73 L CA 1.235 56.051 54.840 -0.040 0.000 0.763 73 L CB -0.410 41.538 42.059 -0.184 0.000 0.908 73 L HN 0.351 nan 8.230 nan 0.000 0.437 74 K N -0.039 120.257 120.400 -0.173 0.000 2.147 74 K HA -0.205 4.114 4.320 -0.002 0.000 0.205 74 K C 1.845 178.386 176.600 -0.098 0.000 1.049 74 K CA 1.309 57.474 56.287 -0.204 0.000 0.936 74 K CB -0.172 32.200 32.500 -0.214 0.000 0.722 74 K HN 0.365 nan 8.250 nan 0.000 0.446 75 Q N 0.919 120.687 119.800 -0.053 0.000 2.020 75 Q HA -0.021 4.318 4.340 -0.002 0.000 0.198 75 Q C 2.299 178.298 176.000 -0.001 0.000 0.974 75 Q CA 1.196 56.979 55.803 -0.033 0.000 0.829 75 Q CB -0.200 28.521 28.738 -0.029 0.000 0.894 75 Q HN 0.317 nan 8.270 nan 0.000 0.433 76 L N -0.012 121.240 121.223 0.048 0.000 1.990 76 L HA -0.224 4.114 4.340 -0.002 0.000 0.213 76 L C 1.958 178.848 176.870 0.034 0.000 1.072 76 L CA 1.686 56.557 54.840 0.053 0.000 0.755 76 L CB -0.170 41.977 42.059 0.145 0.000 0.889 76 L HN 0.233 nan 8.230 nan 0.000 0.432 77 F N -0.202 119.673 119.950 -0.124 0.000 2.558 77 F HA -0.016 4.511 4.527 0.000 0.000 0.298 77 F C 1.274 176.957 175.800 -0.194 0.000 1.119 77 F CA 0.311 58.218 58.000 -0.155 0.000 1.451 77 F CB -0.120 38.761 39.000 -0.198 0.000 1.091 77 F HN 0.230 nan 8.300 nan 0.000 0.563 78 Q N 0.158 119.953 119.800 -0.008 0.000 2.464 78 Q HA -0.157 4.182 4.340 -0.002 0.000 0.304 78 Q C -1.245 174.665 176.000 -0.151 0.000 1.401 78 Q CA 0.039 55.792 55.803 -0.083 0.000 0.806 78 Q CB -1.752 26.934 28.738 -0.087 0.000 1.134 78 Q HN 0.095 nan 8.270 nan 0.000 0.411 79 V N 1.555 121.316 119.914 -0.255 0.000 2.443 79 V HA 0.268 4.387 4.120 -0.002 0.000 0.293 79 V C -1.632 174.195 176.094 -0.445 0.000 1.021 79 V CA -1.249 60.754 62.300 -0.496 0.000 0.848 79 V CB 1.758 33.034 31.823 -0.911 0.000 0.998 79 V HN 0.141 nan 8.190 nan 0.000 0.424 80 P HA 0.017 nan 4.420 nan 0.000 0.235 80 P C -0.196 177.093 177.300 -0.019 0.000 1.670 80 P CA 0.279 63.324 63.100 -0.092 0.000 1.017 80 P CB -0.284 31.435 31.700 0.032 0.000 1.945 81 M N -1.633 117.899 119.600 -0.114 0.000 2.654 81 M HA 0.724 5.203 4.480 -0.002 0.000 0.310 81 M C -0.423 175.944 176.300 0.112 0.000 1.211 81 M CA -0.859 54.507 55.300 0.110 0.000 0.947 81 M CB 2.109 34.743 32.600 0.057 0.000 1.647 81 M HN -0.140 nan 8.290 nan 0.000 0.481 82 S N 0.946 116.778 115.700 0.219 0.000 2.572 82 S HA 0.553 5.022 4.470 -0.002 0.000 0.274 82 S C -1.008 173.648 174.600 0.093 0.000 1.150 82 S CA -0.763 57.505 58.200 0.113 0.000 0.944 82 S CB 1.631 64.863 63.200 0.052 0.000 1.071 82 S HN 0.659 nan 8.310 nan 0.000 0.479 83 V N 4.941 124.886 119.914 0.051 0.000 2.585 83 V HA 0.277 4.395 4.120 -0.002 0.000 0.296 83 V C -1.866 174.053 176.094 -0.292 0.000 1.035 83 V CA -1.041 61.191 62.300 -0.114 0.000 1.084 83 V CB -0.441 31.365 31.823 -0.030 0.000 0.953 83 V HN 0.715 nan 8.190 nan 0.000 0.483 84 P HA 0.214 nan 4.420 nan 0.000 0.274 84 P C 0.201 177.437 177.300 -0.106 0.000 1.264 84 P CA -0.337 62.588 63.100 -0.292 0.000 0.795 84 P CB 0.715 32.257 31.700 -0.264 0.000 1.064 85 K N -0.470 119.917 120.400 -0.022 0.000 2.102 85 K HA 0.078 4.396 4.320 -0.002 0.000 0.208 85 K C 0.792 177.433 176.600 0.068 0.000 1.027 85 K CA 1.276 57.571 56.287 0.013 0.000 0.958 85 K CB -0.348 32.151 32.500 -0.002 0.000 0.819 85 K HN 0.325 nan 8.250 nan 0.000 0.453 86 D N 0.671 121.108 120.400 0.062 0.000 3.110 86 D HA 0.037 4.676 4.640 -0.002 0.000 0.254 86 D C 0.254 176.658 176.300 0.174 0.000 1.283 86 D CA -0.117 53.945 54.000 0.104 0.000 0.944 86 D CB 0.027 40.854 40.800 0.044 0.000 1.066 86 D HN -0.048 nan 8.370 nan 0.000 0.496 87 F N 0.875 120.835 119.950 0.017 0.000 2.141 87 F HA -0.278 4.248 4.527 -0.002 0.000 0.300 87 F C 1.142 176.956 175.800 0.023 0.000 1.079 87 F CA 1.428 59.424 58.000 -0.006 0.000 1.264 87 F CB -0.197 38.752 39.000 -0.086 0.000 1.011 87 F HN 0.183 nan 8.300 nan 0.000 0.487 88 F N 0.014 119.991 119.950 0.045 0.000 2.044 88 F HA 0.175 4.701 4.527 -0.001 0.000 0.287 88 F C 2.668 178.446 175.800 -0.036 0.000 1.155 88 F CA 1.498 59.471 58.000 -0.045 0.000 1.152 88 F CB -1.395 37.616 39.000 0.018 0.000 1.013 88 F HN -0.166 nan 8.300 nan 0.000 0.478 89 G N -1.196 107.747 108.800 0.238 0.000 3.135 89 G HA2 0.068 4.027 3.960 -0.002 0.000 0.208 89 G HA3 0.068 4.027 3.960 -0.002 0.000 0.208 89 G C 0.778 175.707 174.900 0.048 0.000 1.212 89 G CA 0.768 45.929 45.100 0.102 0.000 0.928 89 G HN 0.371 nan 8.290 nan 0.000 0.500 90 E N -1.830 118.394 120.200 0.039 0.000 3.730 90 E HA 0.117 4.466 4.350 -0.002 0.000 0.233 90 E C 1.796 178.379 176.600 -0.029 0.000 1.281 90 E CA -0.445 55.931 56.400 -0.040 0.000 1.519 90 E CB -0.137 29.492 29.700 -0.118 0.000 2.292 90 E HN 0.050 nan 8.360 nan 0.000 0.655 91 H N 0.176 119.249 119.070 0.005 0.000 2.321 91 H HA -0.015 4.540 4.556 -0.002 0.000 0.300 91 H C 2.053 177.332 175.328 -0.081 0.000 1.087 91 H CA 1.915 57.957 56.048 -0.009 0.000 1.319 91 H CB -0.103 29.708 29.762 0.083 0.000 1.379 91 H HN 0.046 nan 8.280 nan 0.000 0.501 92 V N 1.098 120.964 119.914 -0.080 0.000 2.256 92 V HA -0.209 3.910 4.120 -0.002 0.000 0.240 92 V C 2.582 178.670 176.094 -0.011 0.000 1.036 92 V CA 1.894 64.095 62.300 -0.164 0.000 1.008 92 V CB -0.498 31.095 31.823 -0.384 0.000 0.648 92 V HN 0.361 nan 8.190 nan 0.000 0.453 93 K N 0.509 120.936 120.400 0.045 0.000 2.127 93 K HA -0.327 3.992 4.320 -0.002 0.000 0.212 93 K C 2.023 178.641 176.600 0.030 0.000 1.050 93 K CA 2.326 58.646 56.287 0.056 0.000 0.929 93 K CB -0.295 32.239 32.500 0.058 0.000 0.715 93 K HN 0.390 nan 8.250 nan 0.000 0.457 94 K N -0.093 120.322 120.400 0.026 0.000 1.968 94 K HA 0.047 4.366 4.320 -0.002 0.000 0.215 94 K C 0.705 177.319 176.600 0.023 0.000 1.040 94 K CA 1.298 57.598 56.287 0.022 0.000 0.959 94 K CB -0.277 32.240 32.500 0.027 0.000 0.740 94 K HN 0.507 nan 8.250 nan 0.000 0.443 95 G N -1.176 107.643 108.800 0.031 0.000 2.334 95 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.566 95 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.566 95 G C -0.004 174.909 174.900 0.022 0.000 1.413 95 G CA -0.164 44.950 45.100 0.023 0.000 0.993 95 G HN 0.186 nan 8.290 nan 0.000 0.642 96 T N -1.883 112.677 114.554 0.010 0.000 3.040 96 T HA 0.342 4.691 4.350 -0.002 0.000 0.266 96 T C 2.182 176.872 174.700 -0.017 0.000 1.005 96 T CA 1.262 63.357 62.100 -0.008 0.000 0.906 96 T CB 0.614 69.470 68.868 -0.021 0.000 1.082 96 T HN 1.123 nan 8.240 nan 0.000 0.531 97 V N 2.503 122.413 119.914 -0.006 0.000 2.357 97 V HA -0.326 3.793 4.120 -0.002 0.000 0.257 97 V C 2.674 178.768 176.094 -0.001 0.000 1.082 97 V CA 2.342 64.639 62.300 -0.005 0.000 1.078 97 V CB -1.024 30.799 31.823 0.001 0.000 0.663 97 V HN 0.500 nan 8.190 nan 0.000 0.455 98 N N -0.077 118.622 118.700 -0.002 0.000 2.080 98 N HA -0.054 4.685 4.740 -0.002 0.000 0.189 98 N C 1.855 177.381 175.510 0.027 0.000 1.036 98 N CA 1.654 54.707 53.050 0.005 0.000 0.846 98 N CB -0.556 37.921 38.487 -0.016 0.000 1.015 98 N HN 0.456 nan 8.380 nan 0.000 0.423 99 A N 0.346 123.165 122.820 -0.002 0.000 1.902 99 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 99 A C 1.966 179.557 177.584 0.013 0.000 1.181 99 A CA 1.348 53.388 52.037 0.004 0.000 0.623 99 A CB -0.398 18.563 19.000 -0.065 0.000 0.818 99 A HN 0.176 nan 8.150 nan 0.000 0.443 100 M N -0.707 118.869 119.600 -0.039 0.000 2.319 100 M HA 0.011 4.489 4.480 -0.002 0.000 0.265 100 M C 2.054 178.333 176.300 -0.034 0.000 1.068 100 M CA 1.088 56.341 55.300 -0.079 0.000 1.118 100 M CB -1.199 31.339 32.600 -0.103 0.000 1.395 100 M HN 0.398 nan 8.290 nan 0.000 0.435 101 R N -1.128 119.381 120.500 0.015 0.000 2.073 101 R HA -0.099 4.240 4.340 -0.002 0.000 0.229 101 R C 2.124 178.465 176.300 0.070 0.000 1.120 101 R CA 1.118 57.236 56.100 0.030 0.000 0.967 101 R CB -0.427 29.897 30.300 0.040 0.000 0.862 101 R HN 0.227 nan 8.270 nan 0.000 0.436 102 F N 1.590 121.512 119.950 -0.046 0.000 2.102 102 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 102 F C 1.827 177.608 175.800 -0.030 0.000 1.105 102 F CA 1.385 59.365 58.000 -0.034 0.000 1.239 102 F CB -0.283 38.694 39.000 -0.039 0.000 0.991 102 F HN -0.096 nan 8.300 nan 0.000 0.474 103 L N -0.543 120.646 121.223 -0.056 0.000 2.127 103 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 103 L C 2.269 179.047 176.870 -0.153 0.000 1.089 103 L CA 1.747 56.499 54.840 -0.147 0.000 0.757 103 L CB -1.084 40.927 42.059 -0.079 0.000 0.899 103 L HN 0.177 nan 8.230 nan 0.000 0.434 104 T N -0.306 114.180 114.554 -0.113 0.000 2.777 104 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 104 T C 2.015 176.655 174.700 -0.100 0.000 1.040 104 T CA 1.214 63.264 62.100 -0.083 0.000 1.141 104 T CB -0.156 68.683 68.868 -0.049 0.000 0.868 104 T HN 0.449 nan 8.240 nan 0.000 0.444 105 A N 0.982 123.718 122.820 -0.140 0.000 1.933 105 A HA -0.027 4.291 4.320 -0.002 0.000 0.218 105 A C 2.554 180.022 177.584 -0.195 0.000 1.175 105 A CA 1.170 53.124 52.037 -0.139 0.000 0.628 105 A CB -0.950 17.967 19.000 -0.138 0.000 0.814 105 A HN 0.354 nan 8.150 nan 0.000 0.444 106 V N 0.970 120.681 119.914 -0.338 0.000 2.407 106 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 106 V C 2.985 179.002 176.094 -0.129 0.000 1.055 106 V CA 2.325 64.452 62.300 -0.288 0.000 1.049 106 V CB -0.846 30.749 31.823 -0.380 0.000 0.662 106 V HN 0.824 nan 8.190 nan 0.000 0.455 107 S N -0.659 114.986 115.700 -0.093 0.000 2.423 107 S HA -0.167 4.302 4.470 -0.002 0.000 0.231 107 S C 1.900 176.484 174.600 -0.026 0.000 1.014 107 S CA 1.581 59.762 58.200 -0.032 0.000 0.965 107 S CB -0.390 62.806 63.200 -0.008 0.000 0.785 107 S HN 0.527 nan 8.310 nan 0.000 0.495 108 M N 0.957 120.535 119.600 -0.038 0.000 2.216 108 M HA 0.116 4.595 4.480 -0.002 0.000 0.264 108 M C 2.358 178.648 176.300 -0.016 0.000 1.080 108 M CA 1.446 56.734 55.300 -0.019 0.000 1.153 108 M CB -0.135 32.456 32.600 -0.015 0.000 1.356 108 M HN 0.337 nan 8.290 nan 0.000 0.432 109 E N -0.771 119.413 120.200 -0.025 0.000 2.307 109 E HA 0.011 4.360 4.350 -0.002 0.000 0.195 109 E C 0.501 177.088 176.600 -0.022 0.000 0.975 109 E CA 0.422 56.814 56.400 -0.014 0.000 0.878 109 E CB 0.549 30.251 29.700 0.003 0.000 0.845 109 E HN 0.312 nan 8.360 nan 0.000 0.488 110 Q N 0.379 120.158 119.800 -0.035 0.000 2.656 110 Q HA 0.133 4.472 4.340 -0.002 0.000 0.389 110 Q C -2.057 173.932 176.000 -0.019 0.000 0.883 110 Q CA -1.334 54.452 55.803 -0.028 0.000 1.056 110 Q CB 1.209 29.924 28.738 -0.039 0.000 1.391 110 Q HN 0.188 nan 8.270 nan 0.000 0.399 111 P HA -0.203 nan 4.420 nan 0.000 0.216 111 P C 0.636 177.947 177.300 0.019 0.000 1.150 111 P CA 1.401 64.504 63.100 0.006 0.000 0.843 111 P CB 0.361 32.065 31.700 0.007 0.000 0.787 112 E N -0.960 119.251 120.200 0.018 0.000 2.409 112 E HA -0.058 4.291 4.350 -0.002 0.000 0.198 112 E C 1.725 178.349 176.600 0.041 0.000 1.024 112 E CA 0.703 57.120 56.400 0.029 0.000 0.861 112 E CB -0.349 29.365 29.700 0.024 0.000 0.788 112 E HN 0.314 nan 8.360 nan 0.000 0.521 113 M N 0.211 119.831 119.600 0.034 0.000 2.502 113 M HA 0.087 4.566 4.480 -0.002 0.000 0.243 113 M C 2.057 178.396 176.300 0.064 0.000 1.130 113 M CA 0.181 55.510 55.300 0.048 0.000 1.055 113 M CB -0.330 32.289 32.600 0.032 0.000 1.457 113 M HN 0.159 nan 8.290 nan 0.000 0.488 114 L N 0.570 121.830 121.223 0.062 0.000 2.021 114 L HA -0.293 4.046 4.340 -0.002 0.000 0.215 114 L C 2.439 179.417 176.870 0.179 0.000 1.074 114 L CA 1.892 56.791 54.840 0.098 0.000 0.760 114 L CB -0.263 41.866 42.059 0.116 0.000 0.889 114 L HN 0.391 nan 8.230 nan 0.000 0.433 115 E N -0.101 120.217 120.200 0.196 0.000 2.023 115 E HA -0.272 4.077 4.350 -0.002 0.000 0.196 115 E C 2.186 178.995 176.600 0.348 0.000 1.003 115 E CA 1.540 58.132 56.400 0.321 0.000 0.809 115 E CB 0.057 29.865 29.700 0.179 0.000 0.755 115 E HN 0.397 nan 8.360 nan 0.000 0.449 116 K N 0.058 120.587 120.400 0.214 0.000 2.057 116 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 116 K C 2.243 178.933 176.600 0.151 0.000 1.049 116 K CA 1.294 57.692 56.287 0.185 0.000 0.931 116 K CB -0.108 32.471 32.500 0.131 0.000 0.714 116 K HN 0.109 nan 8.250 nan 0.000 0.440 117 V N 1.479 121.468 119.914 0.126 0.000 2.343 117 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 117 V C 2.231 178.353 176.094 0.046 0.000 1.051 117 V CA 1.813 64.177 62.300 0.105 0.000 1.036 117 V CB -0.404 31.494 31.823 0.126 0.000 0.654 117 V HN 0.262 nan 8.190 nan 0.000 0.451 118 S N -0.289 115.428 115.700 0.028 0.000 2.359 118 S HA -0.270 4.199 4.470 -0.002 0.000 0.224 118 S C 2.099 176.573 174.600 -0.211 0.000 1.035 118 S CA 1.949 60.037 58.200 -0.186 0.000 1.018 118 S CB -0.447 62.617 63.200 -0.226 0.000 0.876 118 S HN 0.564 nan 8.310 nan 0.000 0.448 119 R N 1.178 121.701 120.500 0.039 0.000 2.105 119 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 119 R C 1.924 178.240 176.300 0.026 0.000 1.135 119 R CA 1.363 57.543 56.100 0.133 0.000 0.967 119 R CB -0.119 30.396 30.300 0.357 0.000 0.861 119 R HN 0.274 nan 8.270 nan 0.000 0.442 120 E N 0.610 120.828 120.200 0.030 0.000 2.106 120 E HA -0.151 4.197 4.350 -0.002 0.000 0.192 120 E C 2.079 178.640 176.600 -0.066 0.000 0.984 120 E CA 0.851 57.257 56.400 0.010 0.000 0.806 120 E CB -0.106 29.617 29.700 0.039 0.000 0.750 120 E HN 0.426 nan 8.360 nan 0.000 0.458 121 L N -0.540 120.603 121.223 -0.134 0.000 2.141 121 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 121 L C 2.474 179.186 176.870 -0.263 0.000 1.094 121 L CA 0.816 55.535 54.840 -0.203 0.000 0.763 121 L CB -0.297 41.596 42.059 -0.276 0.000 0.908 121 L HN 0.217 nan 8.230 nan 0.000 0.437 122 W N -0.433 120.578 121.300 -0.482 0.000 2.409 122 W HA -0.123 4.536 4.660 -0.001 0.000 0.299 122 W C 2.531 178.673 176.519 -0.628 0.000 1.203 122 W CA 0.717 57.593 57.345 -0.781 0.000 1.298 122 W CB -0.345 28.033 29.460 -1.804 0.000 1.127 122 W HN 0.148 nan 8.180 nan 0.000 0.528 123 M N 0.021 119.482 119.600 -0.231 0.000 2.195 123 M HA -0.218 4.261 4.480 -0.002 0.000 0.260 123 M C 1.904 178.223 176.300 0.032 0.000 1.066 123 M CA 1.553 56.857 55.300 0.007 0.000 1.089 123 M CB -1.335 31.313 32.600 0.080 0.000 1.377 123 M HN 0.043 nan 8.290 nan 0.000 0.411 124 R N -0.235 120.251 120.500 -0.022 0.000 2.060 124 R HA -0.048 4.291 4.340 -0.002 0.000 0.225 124 R C 2.303 178.587 176.300 -0.027 0.000 1.155 124 R CA 1.481 57.572 56.100 -0.015 0.000 0.930 124 R CB -0.597 29.682 30.300 -0.036 0.000 0.829 124 R HN 0.328 nan 8.270 nan 0.000 0.433 125 I N -0.587 119.934 120.570 -0.082 0.000 2.179 125 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 125 I C 1.051 176.999 176.117 -0.281 0.000 1.088 125 I CA 1.599 62.758 61.300 -0.234 0.000 1.357 125 I CB 0.031 37.843 38.000 -0.313 0.000 1.051 125 I HN 0.257 nan 8.210 nan 0.000 0.409 126 W N -0.155 121.130 121.300 -0.025 0.000 3.353 126 W HA 0.164 4.823 4.660 -0.001 0.000 0.304 126 W C 2.366 179.011 176.519 0.211 0.000 1.273 126 W CA 0.303 57.702 57.345 0.090 0.000 1.773 126 W CB 0.493 30.085 29.460 0.220 0.000 1.095 126 W HN 0.091 nan 8.180 nan 0.000 0.676 127 S N -0.555 115.330 115.700 0.308 0.000 2.741 127 S HA 0.165 4.634 4.470 -0.002 0.000 0.245 127 S C 1.484 176.165 174.600 0.134 0.000 1.083 127 S CA 0.119 58.492 58.200 0.288 0.000 0.873 127 S CB 0.154 63.570 63.200 0.361 0.000 0.814 127 S HN 0.122 nan 8.310 nan 0.000 0.476 128 R N 0.878 121.428 120.500 0.083 0.000 2.508 128 R HA 0.245 4.584 4.340 -0.002 0.000 0.300 128 R C -0.291 176.023 176.300 0.023 0.000 0.970 128 R CA 0.506 56.633 56.100 0.047 0.000 1.102 128 R CB 0.342 30.669 30.300 0.045 0.000 1.246 128 R HN 0.274 nan 8.270 nan 0.000 0.539 129 D N 2.216 122.617 120.400 0.001 0.000 2.882 129 D HA -0.190 4.449 4.640 -0.002 0.000 0.229 129 D C -0.577 175.776 176.300 0.089 0.000 1.167 129 D CA 1.159 55.175 54.000 0.026 0.000 0.759 129 D CB -0.606 40.193 40.800 -0.001 0.000 1.088 129 D HN 0.446 nan 8.370 nan 0.000 0.425 130 E N -0.071 120.164 120.200 0.059 0.000 2.351 130 E HA 0.355 4.704 4.350 -0.002 0.000 0.255 130 E C 0.156 176.823 176.600 0.111 0.000 1.188 130 E CA -0.658 55.774 56.400 0.053 0.000 0.940 130 E CB 0.490 30.203 29.700 0.022 0.000 1.094 130 E HN 0.323 nan 8.360 nan 0.000 0.474 131 D N -0.007 120.436 120.400 0.072 0.000 2.283 131 D HA 0.242 4.880 4.640 -0.002 0.000 0.248 131 D C -0.189 176.133 176.300 0.036 0.000 1.072 131 D CA -0.442 53.613 54.000 0.091 0.000 0.929 131 D CB 0.626 41.439 40.800 0.022 0.000 1.182 131 D HN 0.476 nan 8.370 nan 0.000 0.433 132 I N -0.116 120.474 120.570 0.034 0.000 3.114 132 I HA 0.274 4.443 4.170 -0.002 0.000 0.326 132 I C 0.377 176.475 176.117 -0.031 0.000 1.510 132 I CA -0.539 60.744 61.300 -0.029 0.000 0.918 132 I CB 0.742 38.705 38.000 -0.062 0.000 1.561 132 I HN 0.279 nan 8.210 nan 0.000 0.565 133 T N 0.008 114.553 114.554 -0.016 0.000 2.971 133 T HA 0.297 4.646 4.350 -0.002 0.000 0.252 133 T C 0.517 175.194 174.700 -0.039 0.000 1.022 133 T CA 0.516 62.604 62.100 -0.020 0.000 0.980 133 T CB 0.193 69.062 68.868 0.001 0.000 1.044 133 T HN 0.455 nan 8.240 nan 0.000 0.501 134 E N 1.040 121.211 120.200 -0.048 0.000 2.197 134 E HA 0.381 4.730 4.350 -0.002 0.000 0.281 134 E C 0.695 177.242 176.600 -0.088 0.000 0.995 134 E CA -0.380 55.986 56.400 -0.056 0.000 0.808 134 E CB 1.560 31.233 29.700 -0.045 0.000 1.093 134 E HN 0.079 nan 8.360 nan 0.000 0.394 135 S N 2.439 118.084 115.700 -0.092 0.000 2.378 135 S HA -0.247 4.222 4.470 -0.002 0.000 0.229 135 S C 1.623 176.139 174.600 -0.141 0.000 1.052 135 S CA 1.300 59.423 58.200 -0.129 0.000 1.084 135 S CB -0.111 63.032 63.200 -0.095 0.000 0.950 135 S HN 0.541 nan 8.310 nan 0.000 0.440 136 Q N 0.914 120.657 119.800 -0.095 0.000 2.364 136 Q HA 0.004 4.343 4.340 -0.002 0.000 0.209 136 Q C 1.618 177.566 176.000 -0.086 0.000 0.977 136 Q CA 0.892 56.645 55.803 -0.082 0.000 0.885 136 Q CB -0.664 28.042 28.738 -0.053 0.000 0.941 136 Q HN 0.672 nan 8.270 nan 0.000 0.464 137 N N 0.007 118.651 118.700 -0.093 0.000 2.182 137 N HA 0.031 4.770 4.740 -0.002 0.000 0.186 137 N C 1.946 177.380 175.510 -0.126 0.000 1.036 137 N CA 0.400 53.400 53.050 -0.084 0.000 0.850 137 N CB 0.054 38.502 38.487 -0.064 0.000 1.010 137 N HN 0.105 nan 8.380 nan 0.000 0.432 138 I N 1.261 121.719 120.570 -0.186 0.000 2.194 138 I HA -0.270 3.899 4.170 -0.002 0.000 0.246 138 I C 2.324 178.234 176.117 -0.345 0.000 1.093 138 I CA 0.834 61.952 61.300 -0.302 0.000 1.355 138 I CB -0.259 37.464 38.000 -0.461 0.000 1.046 138 I HN 0.226 nan 8.210 nan 0.000 0.413 139 L N 0.320 121.365 121.223 -0.298 0.000 2.042 139 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 139 L C 2.594 179.401 176.870 -0.105 0.000 1.076 139 L CA 1.907 56.620 54.840 -0.211 0.000 0.749 139 L CB -0.875 41.100 42.059 -0.140 0.000 0.893 139 L HN 0.083 nan 8.230 nan 0.000 0.432 140 S N -0.949 114.699 115.700 -0.086 0.000 2.368 140 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 140 S C 2.108 176.694 174.600 -0.024 0.000 1.030 140 S CA 1.153 59.328 58.200 -0.041 0.000 0.999 140 S CB -0.441 62.737 63.200 -0.036 0.000 0.844 140 S HN 0.706 nan 8.310 nan 0.000 0.459 141 A N 1.400 124.195 122.820 -0.040 0.000 1.865 141 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 141 A C 2.406 180.013 177.584 0.038 0.000 1.191 141 A CA 2.042 54.074 52.037 -0.009 0.000 0.623 141 A CB -1.380 17.601 19.000 -0.032 0.000 0.826 141 A HN 0.653 nan 8.150 nan 0.000 0.444 142 A N -0.312 122.540 122.820 0.054 0.000 1.940 142 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 142 A C 1.909 179.549 177.584 0.094 0.000 1.176 142 A CA 1.743 53.867 52.037 0.145 0.000 0.631 142 A CB -0.552 18.607 19.000 0.264 0.000 0.814 142 A HN 0.685 nan 8.150 nan 0.000 0.446 143 E N -0.242 119.990 120.200 0.052 0.000 2.047 143 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 143 E C 1.954 178.580 176.600 0.043 0.000 0.987 143 E CA 1.118 57.544 56.400 0.043 0.000 0.799 143 E CB -0.169 29.545 29.700 0.024 0.000 0.752 143 E HN 0.508 nan 8.360 nan 0.000 0.449 144 K N 0.436 120.859 120.400 0.039 0.000 2.209 144 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 144 K C 2.005 178.638 176.600 0.055 0.000 1.048 144 K CA 0.833 57.145 56.287 0.042 0.000 0.940 144 K CB -0.027 32.497 32.500 0.040 0.000 0.729 144 K HN 0.045 nan 8.250 nan 0.000 0.451 145 A N 0.223 123.083 122.820 0.066 0.000 2.168 145 A HA 0.050 4.369 4.320 -0.002 0.000 0.215 145 A C 1.460 179.086 177.584 0.069 0.000 1.152 145 A CA 1.363 53.447 52.037 0.078 0.000 0.716 145 A CB -0.211 18.846 19.000 0.095 0.000 0.794 145 A HN 0.440 nan 8.150 nan 0.000 0.465 146 G N -2.233 106.603 108.800 0.060 0.000 2.184 146 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.206 146 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.206 146 G C 0.197 175.126 174.900 0.050 0.000 0.995 146 G CA 0.126 45.256 45.100 0.050 0.000 0.651 146 G HN 0.550 nan 8.290 nan 0.000 0.511 147 M N 2.072 121.710 119.600 0.064 0.000 2.162 147 M HA 0.659 5.138 4.480 -0.002 0.000 0.356 147 M C 0.932 177.269 176.300 0.061 0.000 1.303 147 M CA 0.115 55.456 55.300 0.068 0.000 1.116 147 M CB 0.717 33.379 32.600 0.103 0.000 1.632 147 M HN 0.722 nan 8.290 nan 0.000 0.469 148 A N 4.379 127.228 122.820 0.048 0.000 2.540 148 A HA 0.120 4.439 4.320 -0.002 0.000 0.239 148 A C 1.089 178.704 177.584 0.052 0.000 1.061 148 A CA 0.092 52.153 52.037 0.040 0.000 0.758 148 A CB -0.130 18.887 19.000 0.027 0.000 0.991 148 A HN 1.009 nan 8.150 nan 0.000 0.502 149 T N 2.663 117.242 114.554 0.043 0.000 2.737 149 T HA -0.203 4.146 4.350 -0.002 0.000 0.269 149 T C 2.169 176.902 174.700 0.055 0.000 1.040 149 T CA 2.125 64.251 62.100 0.044 0.000 1.142 149 T CB -0.350 68.534 68.868 0.027 0.000 0.861 149 T HN 0.918 nan 8.240 nan 0.000 0.456 150 A N 1.340 124.190 122.820 0.049 0.000 1.858 150 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 150 A C 2.318 179.957 177.584 0.091 0.000 1.190 150 A CA 2.021 54.093 52.037 0.060 0.000 0.617 150 A CB -0.876 18.147 19.000 0.038 0.000 0.827 150 A HN 0.472 nan 8.150 nan 0.000 0.443 151 Q N 0.031 119.870 119.800 0.065 0.000 2.061 151 Q HA -0.104 4.235 4.340 -0.002 0.000 0.204 151 Q C 2.023 178.120 176.000 0.162 0.000 0.984 151 Q CA 2.597 58.440 55.803 0.067 0.000 0.846 151 Q CB -0.649 28.104 28.738 0.026 0.000 0.902 151 Q HN 0.544 nan 8.270 nan 0.000 0.421 152 A N -0.059 122.861 122.820 0.166 0.000 1.908 152 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 152 A C 2.110 179.840 177.584 0.244 0.000 1.181 152 A CA 1.893 54.085 52.037 0.259 0.000 0.627 152 A CB -0.915 18.195 19.000 0.184 0.000 0.818 152 A HN 0.540 nan 8.150 nan 0.000 0.445 153 Q N -0.638 119.251 119.800 0.148 0.000 2.050 153 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 153 Q C 1.996 178.085 176.000 0.148 0.000 0.980 153 Q CA 2.178 58.045 55.803 0.107 0.000 0.840 153 Q CB -0.627 28.154 28.738 0.071 0.000 0.898 153 Q HN 0.819 nan 8.270 nan 0.000 0.424 154 H N 0.059 119.175 119.070 0.076 0.000 2.289 154 H HA -0.161 4.394 4.556 -0.002 0.000 0.296 154 H C 1.858 177.241 175.328 0.090 0.000 1.091 154 H CA 2.091 58.178 56.048 0.066 0.000 1.274 154 H CB -0.232 29.559 29.762 0.050 0.000 1.364 154 H HN 0.348 nan 8.280 nan 0.000 0.490 155 L N 0.241 121.649 121.223 0.308 0.000 2.046 155 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 155 L C 3.112 180.148 176.870 0.277 0.000 1.077 155 L CA 0.704 55.690 54.840 0.242 0.000 0.747 155 L CB -0.429 41.738 42.059 0.180 0.000 0.896 155 L HN 0.239 nan 8.230 nan 0.000 0.432 156 L N 0.030 121.465 121.223 0.353 0.000 2.079 156 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 156 L C 2.122 179.044 176.870 0.086 0.000 1.081 156 L CA 1.063 56.030 54.840 0.211 0.000 0.752 156 L CB -0.375 41.693 42.059 0.014 0.000 0.896 156 L HN 0.393 nan 8.230 nan 0.000 0.433 157 N N -0.093 118.622 118.700 0.026 0.000 2.520 157 N HA -0.128 4.611 4.740 -0.002 0.000 0.185 157 N C 1.289 176.772 175.510 -0.044 0.000 1.068 157 N CA 0.889 53.920 53.050 -0.031 0.000 0.911 157 N CB 0.020 38.460 38.487 -0.078 0.000 0.961 157 N HN 0.438 nan 8.380 nan 0.000 0.446 158 K N 0.532 120.914 120.400 -0.031 0.000 2.361 158 K HA 0.187 4.506 4.320 -0.002 0.000 0.194 158 K C 1.776 178.382 176.600 0.009 0.000 1.032 158 K CA -0.007 56.262 56.287 -0.031 0.000 1.048 158 K CB 0.260 32.732 32.500 -0.047 0.000 0.842 158 K HN 0.253 nan 8.250 nan 0.000 0.526 159 I N -0.410 120.189 120.570 0.048 0.000 2.800 159 I HA -0.206 3.963 4.170 -0.002 0.000 0.266 159 I C 1.700 177.832 176.117 0.025 0.000 1.249 159 I CA 1.332 62.664 61.300 0.054 0.000 1.458 159 I CB -0.339 37.717 38.000 0.094 0.000 1.093 159 I HN -0.043 nan 8.210 nan 0.000 0.466 160 S N -0.788 114.918 115.700 0.011 0.000 2.503 160 S HA 0.120 4.589 4.470 -0.002 0.000 0.215 160 S C 1.059 175.659 174.600 -0.001 0.000 1.003 160 S CA -0.098 58.104 58.200 0.003 0.000 0.910 160 S CB -0.694 62.504 63.200 -0.003 0.000 0.790 160 S HN 0.455 nan 8.310 nan 0.000 0.514 161 T N 2.915 117.467 114.554 -0.004 0.000 2.785 161 T HA 0.009 4.358 4.350 -0.002 0.000 0.341 161 T C 1.115 175.814 174.700 -0.001 0.000 1.093 161 T CA 0.268 62.365 62.100 -0.006 0.000 1.103 161 T CB 0.291 69.153 68.868 -0.009 0.000 1.011 161 T HN 0.203 nan 8.240 nan 0.000 0.549 162 E N 0.309 120.509 120.200 -0.001 0.000 2.122 162 E HA -0.010 4.339 4.350 -0.002 0.000 0.190 162 E C 2.183 178.784 176.600 0.003 0.000 0.977 162 E CA 0.429 56.830 56.400 0.002 0.000 0.820 162 E CB -0.099 29.602 29.700 0.002 0.000 0.770 162 E HN 0.350 nan 8.360 nan 0.000 0.462 163 L N 0.517 121.742 121.223 0.003 0.000 1.971 163 L HA -0.203 4.136 4.340 -0.002 0.000 0.215 163 L C 2.528 179.400 176.870 0.004 0.000 1.072 163 L CA 1.358 56.200 54.840 0.004 0.000 0.758 163 L CB -1.229 40.833 42.059 0.004 0.000 0.889 163 L HN -0.024 nan 8.230 nan 0.000 0.433 164 V N -0.586 119.329 119.914 0.002 0.000 2.255 164 V HA -0.330 3.789 4.120 -0.002 0.000 0.247 164 V C 2.511 178.607 176.094 0.003 0.000 1.051 164 V CA 1.821 64.122 62.300 0.001 0.000 1.018 164 V CB -0.675 31.149 31.823 0.002 0.000 0.641 164 V HN 0.448 nan 8.190 nan 0.000 0.445 165 K N 0.886 121.289 120.400 0.005 0.000 2.074 165 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 165 K C 2.386 178.991 176.600 0.007 0.000 1.048 165 K CA 2.003 58.294 56.287 0.006 0.000 0.926 165 K CB -0.422 32.082 32.500 0.005 0.000 0.713 165 K HN 0.665 nan 8.250 nan 0.000 0.444 166 S N 0.872 116.577 115.700 0.008 0.000 2.436 166 S HA -0.070 4.399 4.470 -0.002 0.000 0.228 166 S C 1.900 176.510 174.600 0.016 0.000 1.014 166 S CA 0.839 59.046 58.200 0.011 0.000 0.950 166 S CB 0.047 63.253 63.200 0.010 0.000 0.784 166 S HN 0.072 nan 8.310 nan 0.000 0.504 167 K N 1.472 121.881 120.400 0.014 0.000 2.097 167 K HA 0.061 4.380 4.320 -0.002 0.000 0.206 167 K C 1.909 178.524 176.600 0.024 0.000 1.049 167 K CA 1.191 57.489 56.287 0.019 0.000 0.933 167 K CB -0.895 31.611 32.500 0.011 0.000 0.717 167 K HN 0.396 nan 8.250 nan 0.000 0.442 168 L N 0.754 121.986 121.223 0.014 0.000 2.027 168 L HA -0.002 4.337 4.340 -0.002 0.000 0.206 168 L C 2.138 179.023 176.870 0.025 0.000 1.074 168 L CA 1.642 56.490 54.840 0.012 0.000 0.745 168 L CB -0.490 41.568 42.059 -0.002 0.000 0.898 168 L HN 0.110 nan 8.230 nan 0.000 0.433 169 R N -0.570 119.943 120.500 0.021 0.000 2.091 169 R HA -0.203 4.136 4.340 -0.002 0.000 0.238 169 R C 2.295 178.614 176.300 0.032 0.000 1.136 169 R CA 1.739 57.852 56.100 0.022 0.000 0.959 169 R CB -0.269 30.041 30.300 0.015 0.000 0.856 169 R HN 0.562 nan 8.270 nan 0.000 0.437 170 E N -0.435 119.787 120.200 0.037 0.000 2.047 170 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 170 E C 1.446 178.096 176.600 0.084 0.000 0.987 170 E CA 1.652 58.080 56.400 0.047 0.000 0.799 170 E CB 0.133 29.860 29.700 0.044 0.000 0.752 170 E HN 0.238 nan 8.360 nan 0.000 0.449 171 T N -0.236 114.383 114.554 0.108 0.000 2.788 171 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 171 T C 1.986 176.821 174.700 0.225 0.000 1.044 171 T CA 1.827 64.048 62.100 0.200 0.000 1.139 171 T CB -0.506 68.463 68.868 0.169 0.000 0.867 171 T HN 0.347 nan 8.240 nan 0.000 0.454 172 T N 0.343 114.967 114.554 0.118 0.000 3.023 172 T HA 0.125 4.473 4.350 -0.002 0.000 0.266 172 T C 2.167 176.868 174.700 0.002 0.000 1.093 172 T CA 1.305 63.445 62.100 0.067 0.000 1.129 172 T CB -0.497 68.399 68.868 0.046 0.000 0.899 172 T HN 0.372 nan 8.240 nan 0.000 0.491 173 G N 0.577 109.388 108.800 0.018 0.000 2.408 173 G HA2 0.186 4.145 3.960 -0.002 0.000 0.215 173 G HA3 0.186 4.145 3.960 -0.002 0.000 0.215 173 G C 1.921 176.801 174.900 -0.032 0.000 1.156 173 G CA 0.615 45.710 45.100 -0.009 0.000 0.793 173 G HN 0.655 nan 8.290 nan 0.000 0.535 174 A N 1.342 124.169 122.820 0.012 0.000 1.940 174 A HA 0.206 4.525 4.320 -0.002 0.000 0.219 174 A C 2.797 180.337 177.584 -0.073 0.000 1.176 174 A CA 2.279 54.324 52.037 0.013 0.000 0.631 174 A CB -0.785 18.354 19.000 0.231 0.000 0.814 174 A HN 0.730 nan 8.150 nan 0.000 0.446 175 A N -0.669 121.949 122.820 -0.337 0.000 1.865 175 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 175 A C 2.339 179.810 177.584 -0.189 0.000 1.191 175 A CA 1.790 53.446 52.037 -0.636 0.000 0.623 175 A CB -1.455 17.027 19.000 -0.862 0.000 0.826 175 A HN 0.643 nan 8.150 nan 0.000 0.444 176 C N -0.524 118.701 119.300 -0.125 0.000 2.401 176 C HA -0.125 4.334 4.460 -0.002 0.000 0.276 176 C C 2.640 177.607 174.990 -0.038 0.000 1.233 176 C CA 1.384 60.371 59.018 -0.051 0.000 1.753 176 C CB -1.242 26.478 27.740 -0.034 0.000 2.029 176 C HN 0.616 nan 8.230 nan 0.000 0.478 177 K N -0.561 119.789 120.400 -0.083 0.000 2.280 177 K HA -0.135 4.184 4.320 -0.002 0.000 0.202 177 K C 1.423 177.948 176.600 -0.124 0.000 1.047 177 K CA 1.400 57.611 56.287 -0.126 0.000 0.942 177 K CB -0.241 32.136 32.500 -0.204 0.000 0.739 177 K HN 0.597 nan 8.250 nan 0.000 0.457 178 Y N -0.437 119.831 120.300 -0.053 0.000 2.546 178 Y HA 0.048 4.597 4.550 -0.001 0.000 0.287 178 Y C 1.572 177.467 175.900 -0.010 0.000 1.158 178 Y CA 0.785 58.870 58.100 -0.026 0.000 1.307 178 Y CB 0.739 39.178 38.460 -0.035 0.000 1.036 178 Y HN 0.250 nan 8.280 nan 0.000 0.532 179 G N -0.818 108.054 108.800 0.121 0.000 2.184 179 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.206 179 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.206 179 G C 0.349 175.324 174.900 0.124 0.000 0.995 179 G CA -0.348 44.821 45.100 0.115 0.000 0.651 179 G HN 0.534 nan 8.290 nan 0.000 0.511 180 A N 0.081 122.924 122.820 0.039 0.000 2.531 180 A HA 0.572 4.891 4.320 -0.002 0.000 0.236 180 A C 0.772 178.351 177.584 -0.008 0.000 1.062 180 A CA 1.293 53.289 52.037 -0.068 0.000 0.760 180 A CB -0.150 18.770 19.000 -0.135 0.000 0.995 180 A HN 1.582 nan 8.150 nan 0.000 0.501 181 F N -0.281 119.597 119.950 -0.120 0.000 2.871 181 F HA 0.597 5.123 4.527 -0.002 0.000 0.344 181 F C 0.557 176.255 175.800 -0.169 0.000 1.078 181 F CA -0.029 57.877 58.000 -0.155 0.000 1.149 181 F CB -0.143 38.729 39.000 -0.213 0.000 1.087 181 F HN 0.799 nan 8.300 nan 0.000 0.557 182 G N 0.809 109.285 108.800 -0.542 0.000 2.634 182 G HA2 0.646 4.605 3.960 -0.002 0.000 0.309 182 G HA3 0.646 4.605 3.960 -0.002 0.000 0.309 182 G C -2.316 172.642 174.900 0.097 0.000 1.299 182 G CA -0.888 44.113 45.100 -0.164 0.000 0.798 182 G HN 0.127 nan 8.290 nan 0.000 0.490 183 L N 1.066 122.489 121.223 0.333 0.000 2.393 183 L HA 0.543 4.882 4.340 -0.002 0.000 0.260 183 L C -2.265 174.746 176.870 0.235 0.000 1.002 183 L CA -1.951 53.064 54.840 0.293 0.000 0.818 183 L CB 3.200 45.414 42.059 0.260 0.000 1.369 183 L HN 0.388 nan 8.230 nan 0.000 0.412 184 P HA 0.177 nan 4.420 nan 0.000 0.275 184 P C -0.992 176.401 177.300 0.154 0.000 1.228 184 P CA -0.176 63.038 63.100 0.189 0.000 0.786 184 P CB 1.320 33.120 31.700 0.167 0.000 0.927 185 T N 1.644 116.348 114.554 0.249 0.000 2.812 185 T HA 0.407 4.756 4.350 -0.002 0.000 0.282 185 T C -0.409 174.459 174.700 0.281 0.000 0.990 185 T CA -0.188 62.042 62.100 0.218 0.000 0.960 185 T CB 0.932 69.884 68.868 0.140 0.000 0.948 185 T HN 0.269 nan 8.240 nan 0.000 0.438 186 T N 2.722 117.383 114.554 0.179 0.000 2.807 186 T HA 0.572 4.921 4.350 -0.002 0.000 0.279 186 T C -0.438 174.307 174.700 0.075 0.000 0.993 186 T CA -0.520 61.669 62.100 0.149 0.000 0.970 186 T CB 1.255 70.184 68.868 0.102 0.000 0.950 186 T HN 0.319 nan 8.240 nan 0.000 0.441 187 V N 2.744 122.670 119.914 0.021 0.000 2.409 187 V HA 0.733 4.852 4.120 -0.002 0.000 0.291 187 V C 0.064 176.052 176.094 -0.177 0.000 1.020 187 V CA -0.907 61.280 62.300 -0.188 0.000 0.848 187 V CB 1.301 32.825 31.823 -0.497 0.000 0.990 187 V HN 1.073 nan 8.190 nan 0.000 0.430 188 A N 3.793 126.523 122.820 -0.151 0.000 2.304 188 A HA 0.768 5.086 4.320 -0.002 0.000 0.323 188 A C -0.742 176.730 177.584 -0.187 0.000 1.195 188 A CA -0.479 51.530 52.037 -0.047 0.000 0.826 188 A CB 0.227 19.280 19.000 0.090 0.000 1.184 188 A HN 0.961 nan 8.150 nan 0.000 0.496 189 H N 0.852 119.956 119.070 0.056 0.000 2.623 189 H HA 0.524 5.079 4.556 -0.002 0.000 0.299 189 H C -0.666 174.688 175.328 0.044 0.000 1.052 189 H CA -0.334 55.735 56.048 0.035 0.000 1.231 189 H CB 1.230 31.014 29.762 0.037 0.000 1.389 189 H HN 0.361 nan 8.280 nan 0.000 0.469 190 V N 1.852 121.839 119.914 0.122 0.000 2.638 190 V HA 0.145 4.264 4.120 -0.002 0.000 0.306 190 V C -0.233 175.900 176.094 0.066 0.000 1.052 190 V CA -1.277 61.084 62.300 0.102 0.000 0.885 190 V CB 1.896 33.805 31.823 0.144 0.000 0.999 190 V HN 0.863 nan 8.190 nan 0.000 0.424 191 D N 3.622 124.051 120.400 0.048 0.000 2.779 191 D HA -0.214 4.425 4.640 -0.002 0.000 0.223 191 D C 1.429 177.740 176.300 0.019 0.000 1.227 191 D CA 1.744 55.761 54.000 0.029 0.000 0.653 191 D CB -1.048 39.765 40.800 0.022 0.000 0.973 191 D HN 1.586 nan 8.370 nan 0.000 0.402 192 G N -0.779 108.037 108.800 0.027 0.000 2.212 192 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.266 192 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.266 192 G C 0.471 175.360 174.900 -0.018 0.000 0.978 192 G CA 0.963 46.072 45.100 0.015 0.000 0.632 192 G HN 0.549 nan 8.290 nan 0.000 0.537 193 K N 0.089 120.450 120.400 -0.066 0.000 2.106 193 K HA 0.660 4.979 4.320 -0.002 0.000 0.246 193 K C -0.542 175.876 176.600 -0.304 0.000 0.987 193 K CA -0.234 55.920 56.287 -0.222 0.000 0.904 193 K CB 1.332 33.626 32.500 -0.342 0.000 1.071 193 K HN 0.058 nan 8.250 nan 0.000 0.453 194 T N 1.734 116.014 114.554 -0.457 0.000 2.881 194 T HA 0.369 4.718 4.350 -0.002 0.000 0.291 194 T C -1.472 172.929 174.700 -0.498 0.000 0.990 194 T CA -0.664 61.203 62.100 -0.390 0.000 0.976 194 T CB 0.254 69.033 68.868 -0.148 0.000 0.970 194 T HN 0.262 nan 8.240 nan 0.000 0.438 195 Y N 2.353 122.582 120.300 -0.117 0.000 2.409 195 Y HA 0.663 5.213 4.550 -0.001 0.000 0.339 195 Y C 0.278 176.123 175.900 -0.093 0.000 1.033 195 Y CA -1.375 56.683 58.100 -0.069 0.000 1.094 195 Y CB 1.558 39.988 38.460 -0.050 0.000 1.210 195 Y HN 0.333 nan 8.280 nan 0.000 0.456 196 M N 5.528 125.201 119.600 0.121 0.000 2.134 196 M HA 0.495 4.974 4.480 -0.002 0.000 0.310 196 M C -2.303 174.067 176.300 0.117 0.000 0.966 196 M CA -0.523 54.816 55.300 0.064 0.000 0.922 196 M CB 0.701 33.342 32.600 0.069 0.000 1.537 196 M HN 0.729 nan 8.290 nan 0.000 0.424 197 L N 5.699 126.982 121.223 0.100 0.000 2.341 197 L HA 0.561 4.900 4.340 -0.002 0.000 0.278 197 L C -0.965 175.983 176.870 0.130 0.000 1.005 197 L CA -0.730 54.173 54.840 0.106 0.000 0.818 197 L CB 2.048 44.136 42.059 0.047 0.000 1.259 197 L HN 0.625 nan 8.230 nan 0.000 0.418 198 F N 2.465 122.404 119.950 -0.020 0.000 2.422 198 F HA 0.830 5.356 4.527 -0.001 0.000 0.333 198 F C 0.504 176.275 175.800 -0.048 0.000 1.095 198 F CA 0.007 57.950 58.000 -0.096 0.000 1.038 198 F CB 1.562 40.427 39.000 -0.224 0.000 1.156 198 F HN 0.614 nan 8.300 nan 0.000 0.483 199 G N 3.159 111.372 108.800 -0.977 0.000 2.662 199 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.686 199 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.686 199 G C 0.032 174.741 174.900 -0.319 0.000 1.271 199 G CA -0.319 44.271 45.100 -0.850 0.000 0.816 199 G HN 1.535 nan 8.290 nan 0.000 0.608 200 S N -1.344 114.223 115.700 -0.221 0.000 2.575 200 S HA 0.231 4.700 4.470 -0.002 0.000 0.215 200 S C 0.926 175.583 174.600 0.095 0.000 0.966 200 S CA 1.126 59.321 58.200 -0.009 0.000 0.911 200 S CB 0.244 63.428 63.200 -0.026 0.000 0.780 200 S HN 1.067 nan 8.310 nan 0.000 0.514 201 D N 0.306 120.688 120.400 -0.031 0.000 2.525 201 D HA 0.218 4.857 4.640 -0.002 0.000 0.229 201 D C 0.964 177.210 176.300 -0.089 0.000 1.202 201 D CA -0.439 53.563 54.000 0.004 0.000 0.828 201 D CB -0.006 40.800 40.800 0.010 0.000 1.008 201 D HN 0.113 nan 8.370 nan 0.000 0.493 202 R N 0.087 120.522 120.500 -0.108 0.000 2.508 202 R HA 0.258 4.597 4.340 -0.002 0.000 0.300 202 R C 1.128 177.310 176.300 -0.197 0.000 0.970 202 R CA -0.161 55.854 56.100 -0.142 0.000 1.102 202 R CB 0.226 30.476 30.300 -0.084 0.000 1.246 202 R HN 0.168 nan 8.270 nan 0.000 0.539 203 M N 0.148 119.610 119.600 -0.230 0.000 2.229 203 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 203 M C 1.885 177.799 176.300 -0.644 0.000 1.063 203 M CA 1.333 56.480 55.300 -0.256 0.000 1.114 203 M CB -0.583 31.992 32.600 -0.043 0.000 1.387 203 M HN 0.162 nan 8.290 nan 0.000 0.420 204 E N 0.471 119.988 120.200 -1.138 0.000 2.150 204 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 204 E C 1.997 178.268 176.600 -0.549 0.000 0.985 204 E CA 0.745 56.355 56.400 -1.317 0.000 0.814 204 E CB 0.055 28.958 29.700 -1.328 0.000 0.752 204 E HN 0.319 nan 8.360 nan 0.000 0.466 205 L N 0.649 121.643 121.223 -0.383 0.000 2.109 205 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 205 L C 2.151 178.909 176.870 -0.187 0.000 1.086 205 L CA 1.117 55.813 54.840 -0.240 0.000 0.760 205 L CB -0.484 41.454 42.059 -0.202 0.000 0.910 205 L HN 0.255 nan 8.230 nan 0.000 0.437 206 L N 0.202 121.306 121.223 -0.198 0.000 2.079 206 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 206 L C 2.459 179.166 176.870 -0.272 0.000 1.081 206 L CA 2.055 56.791 54.840 -0.174 0.000 0.752 206 L CB -1.048 40.973 42.059 -0.064 0.000 0.896 206 L HN 0.295 nan 8.230 nan 0.000 0.433 207 A N -1.487 121.154 122.820 -0.298 0.000 1.930 207 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 207 A C 2.274 179.673 177.584 -0.309 0.000 1.175 207 A CA 1.704 53.447 52.037 -0.490 0.000 0.627 207 A CB -1.097 17.822 19.000 -0.136 0.000 0.815 207 A HN 0.640 nan 8.150 nan 0.000 0.443 208 Y N 0.602 120.725 120.300 -0.296 0.000 2.163 208 Y HA -0.110 4.438 4.550 -0.003 0.000 0.288 208 Y C 1.930 177.678 175.900 -0.254 0.000 1.136 208 Y CA 1.770 59.731 58.100 -0.232 0.000 1.147 208 Y CB -0.271 38.067 38.460 -0.203 0.000 0.987 208 Y HN 0.200 nan 8.280 nan 0.000 0.509 209 L N -0.255 120.851 121.223 -0.195 0.000 2.127 209 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 209 L C 2.156 178.847 176.870 -0.299 0.000 1.089 209 L CA 1.181 55.817 54.840 -0.339 0.000 0.757 209 L CB -0.566 41.178 42.059 -0.524 0.000 0.899 209 L HN 0.310 nan 8.230 nan 0.000 0.434 210 L N -0.678 120.358 121.223 -0.313 0.000 2.492 210 L HA 0.105 4.444 4.340 -0.002 0.000 0.223 210 L C 1.585 178.275 176.870 -0.300 0.000 1.132 210 L CA 0.631 55.295 54.840 -0.293 0.000 0.850 210 L CB -0.372 41.436 42.059 -0.418 0.000 0.966 210 L HN 0.496 nan 8.230 nan 0.000 0.454 211 G N -0.261 108.339 108.800 -0.334 0.000 2.159 211 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.256 211 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.256 211 G C 0.165 174.901 174.900 -0.274 0.000 0.977 211 G CA -0.116 44.817 45.100 -0.279 0.000 0.652 211 G HN 0.305 nan 8.290 nan 0.000 0.531 212 E N -0.029 119.916 120.200 -0.424 0.000 2.280 212 E HA 0.438 4.787 4.350 -0.002 0.000 0.261 212 E C 0.164 176.630 176.600 -0.223 0.000 1.088 212 E CA -0.680 55.426 56.400 -0.490 0.000 0.915 212 E CB 1.060 29.951 29.700 -1.349 0.000 1.141 212 E HN 0.315 nan 8.360 nan 0.000 0.433 213 K N 1.481 121.903 120.400 0.036 0.000 2.227 213 K HA 0.110 4.429 4.320 -0.002 0.000 0.280 213 K C -0.762 176.136 176.600 0.496 0.000 1.041 213 K CA -0.476 55.954 56.287 0.238 0.000 0.905 213 K CB 0.855 33.487 32.500 0.220 0.000 1.068 213 K HN 0.477 nan 8.250 nan 0.000 0.470 214 W N 7.237 128.657 121.300 0.200 0.000 2.338 214 W HA 0.229 4.889 4.660 -0.001 0.000 0.307 214 W C -0.820 175.816 176.519 0.195 0.000 1.167 214 W CA -0.583 56.895 57.345 0.222 0.000 1.208 214 W CB 0.852 30.381 29.460 0.114 0.000 1.228 214 W HN 0.605 nan 8.180 nan 0.000 0.499 215 M N 6.628 125.946 119.600 -0.470 0.000 3.002 215 M HA 0.236 4.715 4.480 -0.002 0.000 0.398 215 M C 0.357 176.189 176.300 -0.781 0.000 1.366 215 M CA 0.125 55.148 55.300 -0.461 0.000 0.824 215 M CB 0.605 33.098 32.600 -0.178 0.000 1.414 215 M HN 0.664 nan 8.290 nan 0.000 0.501 216 G N 1.082 108.924 108.800 -1.597 0.000 2.795 216 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.664 216 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.664 216 G C -2.750 171.538 174.900 -1.021 0.000 1.381 216 G CA -1.143 43.323 45.100 -1.057 0.000 0.853 216 G HN 0.215 nan 8.290 nan 0.000 0.545 217 P HA 0.163 nan 4.420 nan 0.000 0.230 217 P C 0.664 177.702 177.300 -0.437 0.000 1.158 217 P CA 1.166 63.933 63.100 -0.554 0.000 0.769 217 P CB 0.260 31.271 31.700 -1.148 0.000 0.807 218 V N 1.411 121.063 119.914 -0.437 0.000 2.384 218 V HA 0.224 4.343 4.120 -0.002 0.000 0.257 218 V C -2.156 173.692 176.094 -0.409 0.000 0.969 218 V CA -1.865 60.213 62.300 -0.370 0.000 0.910 218 V CB 0.482 32.147 31.823 -0.264 0.000 1.150 218 V HN 0.053 nan 8.190 nan 0.000 0.481 219 P HA 0.190 nan 4.420 nan 0.000 0.269 219 P C -2.467 174.600 177.300 -0.388 0.000 1.217 219 P CA -0.971 61.800 63.100 -0.547 0.000 0.783 219 P CB 0.219 31.329 31.700 -0.983 0.000 0.898 220 P HA 0.009 nan 4.420 nan 0.000 0.273 220 P C 0.990 178.174 177.300 -0.194 0.000 1.319 220 P CA 0.102 63.083 63.100 -0.197 0.000 0.885 220 P CB 0.093 31.708 31.700 -0.141 0.000 1.015 221 T N 2.825 117.261 114.554 -0.197 0.000 2.969 221 T HA -0.113 4.236 4.350 -0.002 0.000 0.271 221 T C 1.007 175.628 174.700 -0.132 0.000 1.127 221 T CA 0.654 62.645 62.100 -0.181 0.000 1.102 221 T CB -0.444 68.317 68.868 -0.179 0.000 0.855 221 T HN 0.201 nan 8.240 nan 0.000 0.536 222 L N 0.000 121.158 121.223 -0.109 0.000 2.949 222 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 222 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 222 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502