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 2r8s_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNLY SSSIHWVRQA PGKGLEWVAY DATA SEQUENCE ISSSYGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARRA DATA SEQUENCE AGMSTYGFDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PKSC 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 0.000 176.622 176.600 0.037 0.000 1.382 1 E CA 0.000 56.427 56.400 0.044 0.000 0.976 1 E CB 0.000 29.735 29.700 0.059 0.000 0.812 2 V N 4.958 124.898 119.914 0.042 0.000 2.521 2 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 2 V C 0.218 176.292 176.094 -0.033 0.000 1.034 2 V CA 0.844 63.124 62.300 -0.034 0.000 1.045 2 V CB 0.321 32.076 31.823 -0.113 0.000 0.974 2 V HN 0.690 nan 8.190 nan 0.000 0.480 3 Q N 4.352 124.144 119.800 -0.013 0.000 2.687 3 Q HA 0.689 5.028 4.340 -0.001 0.000 0.295 3 Q C -2.062 174.019 176.000 0.135 0.000 0.920 3 Q CA -1.124 54.735 55.803 0.093 0.000 0.766 3 Q CB 1.910 30.710 28.738 0.105 0.000 1.467 3 Q HN 0.407 nan 8.270 nan 0.000 0.415 4 L N 1.449 122.787 121.223 0.191 0.000 2.305 4 L HA 0.601 4.940 4.340 -0.001 0.000 0.284 4 L C -1.418 175.513 176.870 0.101 0.000 1.013 4 L CA -0.651 54.286 54.840 0.161 0.000 0.819 4 L CB 1.965 44.148 42.059 0.207 0.000 1.227 4 L HN 0.658 nan 8.230 nan 0.000 0.417 5 V N 4.762 124.704 119.914 0.046 0.000 2.357 5 V HA 0.425 4.545 4.120 -0.001 0.000 0.284 5 V C 0.003 176.123 176.094 0.043 0.000 1.018 5 V CA -0.730 61.597 62.300 0.046 0.000 0.841 5 V CB 1.519 33.354 31.823 0.020 0.000 0.991 5 V HN 0.724 nan 8.190 nan 0.000 0.437 6 E N 3.269 123.511 120.200 0.071 0.000 2.231 6 E HA 0.715 5.064 4.350 -0.001 0.000 0.277 6 E C -0.366 176.280 176.600 0.077 0.000 0.999 6 E CA -0.183 56.270 56.400 0.089 0.000 0.827 6 E CB 1.552 31.324 29.700 0.120 0.000 1.101 6 E HN 0.863 nan 8.360 nan 0.000 0.393 7 S N 1.259 117.008 115.700 0.082 0.000 2.671 7 S HA 0.752 5.221 4.470 -0.001 0.000 0.277 7 S C 0.437 175.070 174.600 0.054 0.000 1.165 7 S CA -0.243 57.991 58.200 0.056 0.000 0.822 7 S CB 1.588 64.811 63.200 0.040 0.000 1.150 7 S HN 0.845 nan 8.310 nan 0.000 0.479 8 G N -0.826 107.986 108.800 0.019 0.000 2.184 8 G HA2 0.077 4.036 3.960 -0.001 0.000 0.206 8 G HA3 0.077 4.036 3.960 -0.001 0.000 0.206 8 G C 0.617 175.489 174.900 -0.046 0.000 0.995 8 G CA 0.250 45.346 45.100 -0.007 0.000 0.651 8 G HN 1.368 nan 8.290 nan 0.000 0.511 9 G N -0.565 108.210 108.800 -0.041 0.000 2.624 9 G HA2 0.827 4.786 3.960 -0.001 0.000 0.217 9 G HA3 0.827 4.786 3.960 -0.001 0.000 0.217 9 G C 0.997 175.861 174.900 -0.060 0.000 1.506 9 G CA 1.219 46.278 45.100 -0.068 0.000 1.072 9 G HN 1.992 nan 8.290 nan 0.000 0.568 10 G N -2.018 106.752 108.800 -0.050 0.000 2.396 10 G HA2 0.021 3.980 3.960 -0.001 0.000 0.254 10 G HA3 0.021 3.980 3.960 -0.001 0.000 0.254 10 G C -0.718 174.158 174.900 -0.039 0.000 1.248 10 G CA -0.280 44.788 45.100 -0.053 0.000 1.033 10 G HN 0.912 nan 8.290 nan 0.000 0.502 11 L N 0.794 121.997 121.223 -0.033 0.000 2.349 11 L HA 0.645 4.984 4.340 -0.001 0.000 0.275 11 L C 0.519 177.402 176.870 0.022 0.000 1.115 11 L CA -0.604 54.241 54.840 0.008 0.000 0.820 11 L CB 0.938 43.016 42.059 0.033 0.000 1.135 11 L HN 1.130 nan 8.230 nan 0.000 0.445 12 V N 1.345 121.283 119.914 0.041 0.000 2.971 12 V HA 0.450 4.569 4.120 -0.001 0.000 0.309 12 V C -0.673 175.454 176.094 0.055 0.000 1.130 12 V CA -1.111 61.207 62.300 0.030 0.000 0.964 12 V CB 1.698 33.520 31.823 -0.003 0.000 1.029 12 V HN 0.767 nan 8.190 nan 0.000 0.427 13 Q N 2.136 121.963 119.800 0.046 0.000 2.394 13 Q HA 0.388 4.728 4.340 -0.001 0.000 0.248 13 Q C -2.449 173.576 176.000 0.042 0.000 0.992 13 Q CA -1.534 54.299 55.803 0.050 0.000 0.888 13 Q CB 0.662 29.421 28.738 0.036 0.000 1.257 13 Q HN 0.564 nan 8.270 nan 0.000 0.462 14 P HA -0.108 nan 4.420 nan 0.000 0.264 14 P C 0.472 177.789 177.300 0.029 0.000 1.183 14 P CA 1.264 64.389 63.100 0.042 0.000 0.763 14 P CB 0.324 32.048 31.700 0.040 0.000 0.807 15 G N 1.463 110.279 108.800 0.027 0.000 2.234 15 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.260 15 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.260 15 G C 0.681 175.584 174.900 0.006 0.000 0.987 15 G CA 0.028 45.137 45.100 0.015 0.000 0.625 15 G HN 0.898 nan 8.290 nan 0.000 0.532 16 G N -0.522 108.281 108.800 0.006 0.000 2.563 16 G HA2 0.587 4.547 3.960 -0.001 0.000 0.283 16 G HA3 0.587 4.547 3.960 -0.001 0.000 0.283 16 G C -0.040 174.843 174.900 -0.027 0.000 1.309 16 G CA 0.734 45.828 45.100 -0.010 0.000 1.022 16 G HN 0.921 nan 8.290 nan 0.000 0.501 17 S N -1.359 114.311 115.700 -0.050 0.000 2.568 17 S HA 0.720 5.189 4.470 -0.001 0.000 0.293 17 S C -0.751 173.780 174.600 -0.114 0.000 1.089 17 S CA -0.405 57.743 58.200 -0.087 0.000 0.945 17 S CB 1.570 64.719 63.200 -0.085 0.000 1.077 17 S HN 0.442 nan 8.310 nan 0.000 0.485 18 L N 1.612 122.730 121.223 -0.175 0.000 2.434 18 L HA 0.615 4.954 4.340 -0.001 0.000 0.260 18 L C -0.539 176.187 176.870 -0.239 0.000 0.983 18 L CA -0.673 54.052 54.840 -0.191 0.000 0.820 18 L CB 2.365 44.292 42.059 -0.221 0.000 1.361 18 L HN 0.493 nan 8.230 nan 0.000 0.410 19 R N 2.752 123.141 120.500 -0.185 0.000 2.409 19 R HA 0.605 4.945 4.340 -0.001 0.000 0.313 19 R C -1.532 174.698 176.300 -0.117 0.000 0.953 19 R CA -0.563 55.435 56.100 -0.170 0.000 0.849 19 R CB 1.035 31.266 30.300 -0.115 0.000 1.171 19 R HN 0.561 nan 8.270 nan 0.000 0.458 20 L N 2.828 123.945 121.223 -0.176 0.000 2.334 20 L HA 0.411 4.750 4.340 -0.001 0.000 0.277 20 L C 0.001 176.945 176.870 0.124 0.000 1.075 20 L CA -0.532 54.274 54.840 -0.058 0.000 0.804 20 L CB 1.835 43.804 42.059 -0.150 0.000 1.174 20 L HN 0.621 nan 8.230 nan 0.000 0.438 21 S N 0.889 116.699 115.700 0.183 0.000 2.537 21 S HA 0.456 4.925 4.470 -0.001 0.000 0.301 21 S C -0.866 173.812 174.600 0.129 0.000 1.092 21 S CA -0.551 57.717 58.200 0.113 0.000 1.048 21 S CB 1.908 65.163 63.200 0.091 0.000 1.053 21 S HN 0.701 nan 8.310 nan 0.000 0.501 22 c N 3.348 121.950 118.600 0.002 0.000 2.654 22 c HA 0.739 5.308 4.570 -0.001 0.000 0.315 22 c C 0.032 174.061 174.090 -0.102 0.000 1.054 22 c CA -0.507 55.814 56.329 -0.013 0.000 1.419 22 c CB -1.345 41.133 42.510 -0.053 0.000 1.889 22 c HN 0.948 nan 8.230 nan 0.000 0.447 23 A N 4.430 127.197 122.820 -0.088 0.000 2.276 23 A HA 0.754 5.074 4.320 -0.001 0.000 0.300 23 A C 0.437 177.932 177.584 -0.148 0.000 1.235 23 A CA 0.126 52.088 52.037 -0.125 0.000 0.867 23 A CB 0.548 19.494 19.000 -0.091 0.000 1.137 23 A HN 1.611 nan 8.150 nan 0.000 0.527 24 A N 2.327 124.987 122.820 -0.267 0.000 2.363 24 A HA 0.611 4.930 4.320 -0.001 0.000 0.270 24 A C 0.439 177.728 177.584 -0.491 0.000 1.121 24 A CA 0.028 51.735 52.037 -0.549 0.000 0.800 24 A CB 0.401 18.749 19.000 -1.087 0.000 1.052 24 A HN 1.316 nan 8.150 nan 0.000 0.493 25 S N 1.203 116.642 115.700 -0.435 0.000 2.647 25 S HA 0.569 5.039 4.470 -0.001 0.000 0.300 25 S C 0.732 175.181 174.600 -0.250 0.000 1.129 25 S CA 0.586 58.626 58.200 -0.266 0.000 1.029 25 S CB 0.513 63.636 63.200 -0.127 0.000 1.007 25 S HN 2.494 nan 8.310 nan 0.000 0.484 26 G N 3.525 112.197 108.800 -0.213 0.000 2.217 26 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.246 26 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.246 26 G C -0.115 174.755 174.900 -0.050 0.000 0.990 26 G CA 0.565 45.604 45.100 -0.102 0.000 0.627 26 G HN 1.428 nan 8.290 nan 0.000 0.522 27 F N -0.286 119.561 119.950 -0.171 0.000 2.611 27 F HA 0.817 5.343 4.527 -0.001 0.000 0.324 27 F C -0.547 175.171 175.800 -0.137 0.000 1.061 27 F CA -2.006 55.897 58.000 -0.161 0.000 0.954 27 F CB 0.880 39.746 39.000 -0.223 0.000 1.301 27 F HN -0.110 nan 8.300 nan 0.000 0.482 28 N N 2.284 120.992 118.700 0.013 0.000 2.434 28 N HA 0.202 4.941 4.740 -0.001 0.000 0.272 28 N C 0.566 176.039 175.510 -0.062 0.000 1.040 28 N CA -0.367 52.590 53.050 -0.154 0.000 0.956 28 N CB 2.000 40.258 38.487 -0.382 0.000 1.108 28 N HN 0.782 nan 8.380 nan 0.000 0.481 29 L N 3.955 125.133 121.223 -0.074 0.000 2.093 29 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 29 L C 2.060 179.024 176.870 0.157 0.000 1.085 29 L CA 1.581 56.472 54.840 0.085 0.000 0.755 29 L CB -0.677 41.365 42.059 -0.028 0.000 0.904 29 L HN 0.701 nan 8.230 nan 0.000 0.435 30 Y N -1.736 118.625 120.300 0.102 0.000 2.333 30 Y HA -0.097 4.452 4.550 -0.001 0.000 0.290 30 Y C 1.949 178.010 175.900 0.269 0.000 1.144 30 Y CA 0.828 59.025 58.100 0.161 0.000 1.228 30 Y CB -1.232 37.259 38.460 0.053 0.000 0.985 30 Y HN 0.261 nan 8.280 nan 0.000 0.542 31 S N -0.569 114.896 115.700 -0.391 0.000 2.573 31 S HA 0.418 4.887 4.470 -0.001 0.000 0.244 31 S C -0.121 174.475 174.600 -0.008 0.000 0.984 31 S CA -0.388 57.700 58.200 -0.186 0.000 1.001 31 S CB -0.192 62.762 63.200 -0.409 0.000 0.788 31 S HN 0.249 nan 8.310 nan 0.000 0.456 32 S N 1.826 117.595 115.700 0.115 0.000 2.568 32 S HA 0.714 5.184 4.470 -0.001 0.000 0.293 32 S C -0.214 174.444 174.600 0.097 0.000 1.089 32 S CA -0.859 57.413 58.200 0.119 0.000 0.945 32 S CB 1.875 65.190 63.200 0.192 0.000 1.077 32 S HN 0.559 nan 8.310 nan 0.000 0.485 33 S N 1.466 117.203 115.700 0.061 0.000 2.617 33 S HA 0.715 5.184 4.470 -0.001 0.000 0.283 33 S C -0.580 174.015 174.600 -0.010 0.000 1.189 33 S CA -0.751 57.436 58.200 -0.022 0.000 1.036 33 S CB 0.352 63.637 63.200 0.142 0.000 1.014 33 S HN 0.520 nan 8.310 nan 0.000 0.522 34 I N 2.582 123.067 120.570 -0.141 0.000 2.433 34 I HA 0.390 4.560 4.170 -0.001 0.000 0.292 34 I C -0.092 175.822 176.117 -0.339 0.000 1.001 34 I CA -0.367 60.838 61.300 -0.159 0.000 1.119 34 I CB 1.389 39.368 38.000 -0.035 0.000 1.289 34 I HN 0.760 nan 8.210 nan 0.000 0.438 35 H N 4.243 123.070 119.070 -0.404 0.000 2.572 35 H HA 0.322 4.878 4.556 -0.001 0.000 0.359 35 H C -1.444 173.596 175.328 -0.480 0.000 1.134 35 H CA -0.439 55.427 56.048 -0.304 0.000 1.187 35 H CB 2.138 31.497 29.762 -0.671 0.000 1.597 35 H HN 0.479 nan 8.280 nan 0.000 0.524 36 W N 2.010 123.292 121.300 -0.030 0.000 2.417 36 W HA 0.458 5.117 4.660 -0.001 0.000 0.315 36 W C -0.685 175.902 176.519 0.112 0.000 1.045 36 W CA -0.510 56.872 57.345 0.062 0.000 1.221 36 W CB 1.492 31.016 29.460 0.107 0.000 1.309 36 W HN 0.152 nan 8.180 nan 0.000 0.453 37 V N 4.888 125.047 119.914 0.407 0.000 2.540 37 V HA 0.602 4.721 4.120 -0.001 0.000 0.302 37 V C -0.076 176.260 176.094 0.403 0.000 1.035 37 V CA -1.264 61.300 62.300 0.440 0.000 0.873 37 V CB 1.615 33.762 31.823 0.540 0.000 0.992 37 V HN 0.572 nan 8.190 nan 0.000 0.428 38 R N 3.524 124.152 120.500 0.212 0.000 2.803 38 R HA 0.793 5.132 4.340 -0.001 0.000 0.276 38 R C -1.026 175.322 176.300 0.081 0.000 0.978 38 R CA -0.919 55.149 56.100 -0.054 0.000 0.939 38 R CB 2.330 32.257 30.300 -0.622 0.000 1.179 38 R HN 0.639 nan 8.270 nan 0.000 0.472 39 Q N 1.974 121.815 119.800 0.068 0.000 2.337 39 Q HA 0.413 4.753 4.340 -0.001 0.000 0.264 39 Q C -1.123 174.917 176.000 0.066 0.000 1.007 39 Q CA -0.541 55.336 55.803 0.123 0.000 0.727 39 Q CB 2.034 30.917 28.738 0.241 0.000 1.256 39 Q HN 0.854 nan 8.270 nan 0.000 0.467 40 A N 4.856 127.711 122.820 0.058 0.000 2.520 40 A HA 0.301 4.621 4.320 -0.001 0.000 0.235 40 A C -2.201 175.432 177.584 0.082 0.000 1.065 40 A CA -0.784 51.294 52.037 0.069 0.000 0.764 40 A CB -0.312 18.732 19.000 0.074 0.000 1.002 40 A HN 0.581 nan 8.150 nan 0.000 0.502 41 P HA 0.148 nan 4.420 nan 0.000 0.256 41 P C 0.980 178.333 177.300 0.087 0.000 1.173 41 P CA 2.158 65.314 63.100 0.093 0.000 0.768 41 P CB 0.182 31.947 31.700 0.109 0.000 0.758 42 G N 1.742 110.591 108.800 0.082 0.000 2.148 42 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 42 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 42 G C 0.359 175.298 174.900 0.065 0.000 0.981 42 G CA 0.107 45.250 45.100 0.072 0.000 0.670 42 G HN 0.480 nan 8.290 nan 0.000 0.528 43 K N -0.345 120.097 120.400 0.070 0.000 2.296 43 K HA 0.739 5.059 4.320 -0.001 0.000 0.243 43 K C 0.999 177.640 176.600 0.067 0.000 1.082 43 K CA -0.055 56.271 56.287 0.065 0.000 0.929 43 K CB 0.373 32.914 32.500 0.068 0.000 1.353 43 K HN 0.323 nan 8.250 nan 0.000 0.536 44 G N 0.147 108.988 108.800 0.068 0.000 2.537 44 G HA2 0.511 4.471 3.960 -0.001 0.000 0.297 44 G HA3 0.511 4.471 3.960 -0.001 0.000 0.297 44 G C -0.577 174.383 174.900 0.100 0.000 1.310 44 G CA -0.727 44.414 45.100 0.070 0.000 1.027 44 G HN 0.244 nan 8.290 nan 0.000 0.505 45 L N 0.157 121.447 121.223 0.112 0.000 2.305 45 L HA 0.405 4.745 4.340 -0.001 0.000 0.281 45 L C 0.264 177.252 176.870 0.198 0.000 1.085 45 L CA -0.210 54.735 54.840 0.174 0.000 0.813 45 L CB 1.373 43.541 42.059 0.181 0.000 1.157 45 L HN 0.563 nan 8.230 nan 0.000 0.436 46 E N 2.764 123.103 120.200 0.232 0.000 2.199 46 E HA 0.139 4.488 4.350 -0.001 0.000 0.265 46 E C -1.586 175.232 176.600 0.363 0.000 0.882 46 E CA -0.832 55.720 56.400 0.254 0.000 0.759 46 E CB 1.288 31.096 29.700 0.180 0.000 1.148 46 E HN 0.477 nan 8.360 nan 0.000 0.412 47 W N 6.371 127.796 121.300 0.210 0.000 2.419 47 W HA 0.193 4.853 4.660 -0.001 0.000 0.312 47 W C 0.443 177.125 176.519 0.271 0.000 1.323 47 W CA -0.142 57.357 57.345 0.256 0.000 1.293 47 W CB 0.968 30.569 29.460 0.234 0.000 1.324 47 W HN 0.435 nan 8.180 nan 0.000 0.512 48 V N 3.031 122.908 119.914 -0.062 0.000 3.307 48 V HA 0.687 4.806 4.120 -0.001 0.000 0.244 48 V C 0.498 176.450 176.094 -0.236 0.000 1.196 48 V CA 0.561 62.841 62.300 -0.032 0.000 1.132 48 V CB -0.632 31.296 31.823 0.175 0.000 0.875 48 V HN 0.771 nan 8.190 nan 0.000 0.468 49 A N -0.233 122.315 122.820 -0.453 0.000 2.601 49 A HA 0.840 5.160 4.320 -0.001 0.000 0.291 49 A C -1.392 176.008 177.584 -0.307 0.000 1.075 49 A CA -0.193 51.588 52.037 -0.426 0.000 0.671 49 A CB 1.249 20.152 19.000 -0.160 0.000 1.277 49 A HN 1.508 nan 8.150 nan 0.000 0.417 50 Y N -0.857 119.201 120.300 -0.402 0.000 2.624 50 Y HA 0.777 5.327 4.550 -0.001 0.000 0.334 50 Y C -1.741 174.036 175.900 -0.205 0.000 1.155 50 Y CA -1.099 56.860 58.100 -0.234 0.000 1.046 50 Y CB 1.193 39.541 38.460 -0.187 0.000 1.316 50 Y HN 0.879 nan 8.280 nan 0.000 0.457 51 I N 4.216 124.442 120.570 -0.574 0.000 2.418 51 I HA 0.447 4.616 4.170 -0.001 0.000 0.287 51 I C -0.197 175.468 176.117 -0.754 0.000 1.008 51 I CA -0.566 60.343 61.300 -0.652 0.000 1.104 51 I CB 1.601 39.458 38.000 -0.239 0.000 1.264 51 I HN 0.927 nan 8.210 nan 0.000 0.438 52 S N 3.908 119.167 115.700 -0.735 0.000 2.596 52 S HA 0.060 4.529 4.470 -0.001 0.000 0.260 52 S C 1.316 175.595 174.600 -0.535 0.000 1.336 52 S CA 0.099 58.098 58.200 -0.335 0.000 0.993 52 S CB 1.314 64.466 63.200 -0.080 0.000 0.923 52 S HN 0.788 nan 8.310 nan 0.000 0.567 53 S N 0.446 115.968 115.700 -0.297 0.000 2.474 53 S HA -0.112 4.357 4.470 -0.001 0.000 0.235 53 S C 1.815 176.381 174.600 -0.057 0.000 0.997 53 S CA 0.799 58.858 58.200 -0.236 0.000 0.949 53 S CB -1.190 62.023 63.200 0.021 0.000 0.766 53 S HN 1.064 nan 8.310 nan 0.000 0.517 54 S N 0.054 115.722 115.700 -0.053 0.000 2.474 54 S HA -0.003 4.467 4.470 -0.001 0.000 0.235 54 S C 0.173 174.863 174.600 0.151 0.000 0.997 54 S CA -0.130 58.115 58.200 0.076 0.000 0.949 54 S CB -1.215 62.015 63.200 0.050 0.000 0.766 54 S HN 0.582 nan 8.310 nan 0.000 0.517 55 Y N 0.820 121.152 120.300 0.053 0.000 2.900 55 Y HA -0.048 4.501 4.550 -0.001 0.000 0.132 55 Y C 1.295 177.219 175.900 0.040 0.000 1.815 55 Y CA 0.437 58.560 58.100 0.038 0.000 1.009 55 Y CB -1.329 37.164 38.460 0.055 0.000 1.622 55 Y HN 0.478 nan 8.280 nan 0.000 0.332 56 G N 0.430 109.277 108.800 0.079 0.000 3.859 56 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.198 56 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.198 56 G C -0.646 174.285 174.900 0.052 0.000 0.972 56 G CA -0.275 44.872 45.100 0.079 0.000 0.882 56 G HN 0.402 nan 8.290 nan 0.000 0.364 57 Y N 3.976 124.227 120.300 -0.082 0.000 2.539 57 Y HA 0.516 5.066 4.550 -0.001 0.000 0.352 57 Y C 0.573 176.316 175.900 -0.261 0.000 1.004 57 Y CA 0.459 58.501 58.100 -0.097 0.000 1.278 57 Y CB 0.687 39.114 38.460 -0.056 0.000 1.136 57 Y HN 0.231 nan 8.280 nan 0.000 0.528 58 T N 3.114 117.419 114.554 -0.415 0.000 2.885 58 T HA 0.405 4.755 4.350 -0.001 0.000 0.285 58 T C -1.427 173.016 174.700 -0.428 0.000 1.019 58 T CA -0.767 61.039 62.100 -0.490 0.000 1.010 58 T CB 1.710 70.368 68.868 -0.349 0.000 1.022 58 T HN 0.554 nan 8.240 nan 0.000 0.466 59 Y N 1.303 121.348 120.300 -0.425 0.000 2.446 59 Y HA 0.638 5.188 4.550 -0.001 0.000 0.345 59 Y C -1.855 173.767 175.900 -0.463 0.000 0.984 59 Y CA -1.411 56.602 58.100 -0.146 0.000 1.058 59 Y CB 1.710 40.404 38.460 0.390 0.000 1.220 59 Y HN 0.770 nan 8.280 nan 0.000 0.455 60 Y N 3.183 123.144 120.300 -0.566 0.000 2.442 60 Y HA 0.678 5.227 4.550 -0.001 0.000 0.344 60 Y C 0.143 175.742 175.900 -0.501 0.000 0.976 60 Y CA -1.136 56.731 58.100 -0.388 0.000 1.040 60 Y CB 1.717 40.013 38.460 -0.273 0.000 1.228 60 Y HN 0.825 nan 8.280 nan 0.000 0.451 61 A N 1.711 124.502 122.820 -0.049 0.000 2.531 61 A HA 0.010 4.330 4.320 -0.001 0.000 0.236 61 A C 0.898 178.449 177.584 -0.055 0.000 1.062 61 A CA -0.006 52.053 52.037 0.036 0.000 0.760 61 A CB 0.122 19.166 19.000 0.073 0.000 0.995 61 A HN 0.911 nan 8.150 nan 0.000 0.501 62 D N 1.219 121.607 120.400 -0.020 0.000 2.133 62 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 62 D C 2.277 178.531 176.300 -0.077 0.000 0.997 62 D CA 2.231 56.204 54.000 -0.046 0.000 0.840 62 D CB -0.199 40.602 40.800 0.002 0.000 0.947 62 D HN 0.704 nan 8.370 nan 0.000 0.452 63 S N -0.871 114.785 115.700 -0.074 0.000 2.515 63 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 63 S C 1.752 176.225 174.600 -0.211 0.000 0.987 63 S CA 0.242 58.380 58.200 -0.102 0.000 0.936 63 S CB 0.311 63.472 63.200 -0.065 0.000 0.766 63 S HN 0.087 nan 8.310 nan 0.000 0.528 64 V N 0.353 120.091 119.914 -0.294 0.000 3.572 64 V HA 0.289 4.409 4.120 -0.001 0.000 0.260 64 V C 0.882 176.734 176.094 -0.403 0.000 1.324 64 V CA -0.141 61.807 62.300 -0.586 0.000 1.068 64 V CB 0.113 31.523 31.823 -0.688 0.000 0.837 64 V HN 0.376 nan 8.190 nan 0.000 0.450 65 K N 0.474 120.719 120.400 -0.260 0.000 2.489 65 K HA 0.291 4.610 4.320 -0.001 0.000 0.278 65 K C 1.320 177.757 176.600 -0.271 0.000 1.000 65 K CA 1.128 57.245 56.287 -0.283 0.000 1.012 65 K CB 0.439 32.827 32.500 -0.187 0.000 0.903 65 K HN 0.360 nan 8.250 nan 0.000 0.485 66 G N 4.093 112.693 108.800 -0.333 0.000 2.498 66 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.229 66 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.229 66 G C 1.064 175.865 174.900 -0.166 0.000 1.156 66 G CA 0.394 45.362 45.100 -0.220 0.000 0.680 66 G HN 0.710 nan 8.290 nan 0.000 0.512 67 R N -0.651 119.777 120.500 -0.119 0.000 2.100 67 R HA 0.300 4.639 4.340 -0.001 0.000 0.220 67 R C 0.423 176.840 176.300 0.195 0.000 1.091 67 R CA 0.715 56.834 56.100 0.031 0.000 0.986 67 R CB 0.021 30.366 30.300 0.075 0.000 0.888 67 R HN 0.312 nan 8.270 nan 0.000 0.444 68 F N 0.532 120.332 119.950 -0.250 0.000 2.422 68 F HA 0.356 4.882 4.527 -0.001 0.000 0.333 68 F C 0.134 175.731 175.800 -0.340 0.000 1.095 68 F CA -0.985 56.881 58.000 -0.223 0.000 1.038 68 F CB 1.960 40.904 39.000 -0.094 0.000 1.156 68 F HN -0.291 nan 8.300 nan 0.000 0.483 69 T N 4.299 118.836 114.554 -0.028 0.000 3.011 69 T HA 0.507 4.856 4.350 -0.001 0.000 0.303 69 T C -0.251 174.509 174.700 0.100 0.000 0.997 69 T CA -0.445 61.661 62.100 0.010 0.000 1.007 69 T CB 1.057 69.887 68.868 -0.065 0.000 1.017 69 T HN 0.246 nan 8.240 nan 0.000 0.443 70 I N 3.512 124.239 120.570 0.261 0.000 2.474 70 I HA 0.454 4.624 4.170 -0.001 0.000 0.287 70 I C 0.754 176.972 176.117 0.169 0.000 1.048 70 I CA -0.010 61.379 61.300 0.148 0.000 1.383 70 I CB 0.990 39.066 38.000 0.126 0.000 1.412 70 I HN 0.715 nan 8.210 nan 0.000 0.531 71 S N 4.546 120.367 115.700 0.202 0.000 2.661 71 S HA 0.931 5.401 4.470 -0.001 0.000 0.285 71 S C -0.863 173.909 174.600 0.286 0.000 1.138 71 S CA -0.876 57.453 58.200 0.216 0.000 0.855 71 S CB 2.208 65.501 63.200 0.155 0.000 1.136 71 S HN 0.759 nan 8.310 nan 0.000 0.484 72 A N 0.490 123.435 122.820 0.209 0.000 2.449 72 A HA 0.720 5.040 4.320 -0.001 0.000 0.302 72 A C -1.595 176.040 177.584 0.085 0.000 1.048 72 A CA -0.527 51.572 52.037 0.104 0.000 0.708 72 A CB 1.588 20.514 19.000 -0.124 0.000 1.274 72 A HN 0.789 nan 8.150 nan 0.000 0.410 73 D N 2.147 122.610 120.400 0.104 0.000 2.472 73 D HA 0.326 4.965 4.640 -0.001 0.000 0.234 73 D C 1.075 177.364 176.300 -0.019 0.000 1.088 73 D CA 0.024 54.077 54.000 0.087 0.000 0.882 73 D CB 0.967 41.901 40.800 0.222 0.000 1.037 73 D HN 0.394 nan 8.370 nan 0.000 0.520 74 T N 1.189 115.704 114.554 -0.064 0.000 2.699 74 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 74 T C 1.894 176.571 174.700 -0.039 0.000 1.036 74 T CA 1.369 63.425 62.100 -0.074 0.000 1.147 74 T CB 0.019 68.843 68.868 -0.073 0.000 0.862 74 T HN 0.304 nan 8.240 nan 0.000 0.446 75 S N 0.976 116.662 115.700 -0.023 0.000 2.383 75 S HA -0.067 4.403 4.470 -0.001 0.000 0.229 75 S C 1.835 176.424 174.600 -0.018 0.000 1.030 75 S CA 1.099 59.289 58.200 -0.016 0.000 1.002 75 S CB -0.150 63.045 63.200 -0.008 0.000 0.829 75 S HN 0.542 nan 8.310 nan 0.000 0.467 76 K N 0.729 121.123 120.400 -0.011 0.000 2.374 76 K HA 0.205 4.525 4.320 -0.001 0.000 0.196 76 K C 0.141 176.702 176.600 -0.065 0.000 1.023 76 K CA -0.088 56.188 56.287 -0.019 0.000 1.103 76 K CB 0.067 32.583 32.500 0.026 0.000 0.848 76 K HN 0.131 nan 8.250 nan 0.000 0.528 77 N N 1.809 120.459 118.700 -0.083 0.000 2.727 77 N HA -0.139 4.601 4.740 -0.001 0.000 0.249 77 N C -1.632 173.778 175.510 -0.168 0.000 1.048 77 N CA 0.987 53.956 53.050 -0.136 0.000 0.714 77 N CB -0.981 37.401 38.487 -0.174 0.000 0.959 77 N HN 0.088 nan 8.380 nan 0.000 0.544 78 T N -0.384 114.074 114.554 -0.161 0.000 2.886 78 T HA 0.795 5.144 4.350 -0.001 0.000 0.292 78 T C -0.187 174.311 174.700 -0.337 0.000 1.012 78 T CA -0.029 61.911 62.100 -0.266 0.000 0.982 78 T CB 1.836 70.513 68.868 -0.317 0.000 1.018 78 T HN 0.381 nan 8.240 nan 0.000 0.451 79 A N 2.513 125.153 122.820 -0.301 0.000 2.320 79 A HA 0.897 5.216 4.320 -0.001 0.000 0.334 79 A C -1.569 175.837 177.584 -0.297 0.000 1.147 79 A CA -0.635 51.325 52.037 -0.128 0.000 0.820 79 A CB 0.721 19.811 19.000 0.151 0.000 1.218 79 A HN 0.799 nan 8.150 nan 0.000 0.482 80 Y N -0.494 119.939 120.300 0.223 0.000 2.536 80 Y HA 0.618 5.167 4.550 -0.001 0.000 0.347 80 Y C -0.532 175.316 175.900 -0.088 0.000 1.000 80 Y CA -0.852 57.306 58.100 0.096 0.000 1.051 80 Y CB 2.153 40.612 38.460 -0.003 0.000 1.259 80 Y HN 0.550 nan 8.280 nan 0.000 0.468 81 L N 2.724 123.769 121.223 -0.297 0.000 2.342 81 L HA 0.502 4.841 4.340 -0.001 0.000 0.276 81 L C -0.934 175.655 176.870 -0.468 0.000 0.997 81 L CA -0.676 53.763 54.840 -0.667 0.000 0.838 81 L CB 1.353 42.458 42.059 -1.590 0.000 1.224 81 L HN 0.662 nan 8.230 nan 0.000 0.416 82 Q N 5.002 124.611 119.800 -0.319 0.000 2.279 82 Q HA 0.571 4.910 4.340 -0.001 0.000 0.256 82 Q C -1.372 174.371 176.000 -0.428 0.000 0.937 82 Q CA 0.369 55.993 55.803 -0.298 0.000 0.933 82 Q CB 1.045 29.673 28.738 -0.183 0.000 1.189 82 Q HN 0.672 nan 8.270 nan 0.000 0.417 83 M N 4.265 123.553 119.600 -0.521 0.000 2.078 83 M HA 0.466 4.946 4.480 -0.001 0.000 0.320 83 M C -0.866 175.276 176.300 -0.264 0.000 0.969 83 M CA -0.727 54.150 55.300 -0.706 0.000 0.929 83 M CB 1.378 33.314 32.600 -1.106 0.000 1.504 83 M HN 0.498 nan 8.290 nan 0.000 0.419 84 N N 0.456 119.119 118.700 -0.062 0.000 2.483 84 N HA 0.428 5.168 4.740 -0.001 0.000 0.285 84 N C -0.143 175.393 175.510 0.044 0.000 1.210 84 N CA -0.391 52.645 53.050 -0.024 0.000 0.931 84 N CB 1.678 40.145 38.487 -0.033 0.000 1.220 84 N HN 0.654 nan 8.380 nan 0.000 0.542 85 S N -0.351 115.360 115.700 0.018 0.000 3.559 85 S HA -0.178 4.292 4.470 -0.001 0.000 0.369 85 S C 0.162 174.797 174.600 0.060 0.000 0.987 85 S CA 0.181 58.398 58.200 0.028 0.000 1.187 85 S CB -1.602 61.609 63.200 0.018 0.000 0.914 85 S HN 0.364 nan 8.310 nan 0.000 0.480 86 L N 1.267 122.527 121.223 0.062 0.000 2.439 86 L HA 0.386 4.725 4.340 -0.001 0.000 0.269 86 L C 1.029 177.947 176.870 0.081 0.000 1.179 86 L CA 0.224 55.121 54.840 0.096 0.000 0.828 86 L CB 0.410 42.505 42.059 0.061 0.000 1.106 86 L HN 0.510 nan 8.230 nan 0.000 0.467 87 R N 1.955 122.514 120.500 0.098 0.000 2.855 87 R HA 0.677 5.016 4.340 -0.001 0.000 0.266 87 R C 0.338 176.697 176.300 0.098 0.000 1.034 87 R CA -0.384 55.763 56.100 0.079 0.000 0.944 87 R CB 1.203 31.539 30.300 0.059 0.000 1.219 87 R HN 0.477 nan 8.270 nan 0.000 0.474 88 A N 0.495 123.367 122.820 0.087 0.000 1.986 88 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 88 A C 1.900 179.548 177.584 0.107 0.000 1.171 88 A CA 1.960 54.056 52.037 0.098 0.000 0.640 88 A CB -0.798 18.250 19.000 0.081 0.000 0.811 88 A HN 0.934 nan 8.150 nan 0.000 0.451 89 E N -0.195 120.062 120.200 0.094 0.000 2.209 89 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 89 E C 0.607 177.287 176.600 0.133 0.000 0.993 89 E CA 1.293 57.749 56.400 0.093 0.000 0.819 89 E CB -0.107 29.633 29.700 0.067 0.000 0.745 89 E HN 0.602 nan 8.360 nan 0.000 0.477 90 D N 0.181 120.689 120.400 0.180 0.000 2.355 90 D HA -0.028 4.611 4.640 -0.001 0.000 0.218 90 D C 0.084 176.585 176.300 0.335 0.000 1.004 90 D CA 0.370 54.551 54.000 0.303 0.000 0.880 90 D CB 0.061 41.072 40.800 0.352 0.000 0.911 90 D HN 0.008 nan 8.370 nan 0.000 0.528 91 T N 1.545 116.236 114.554 0.228 0.000 2.829 91 T HA 0.401 4.751 4.350 -0.001 0.000 0.293 91 T C 0.218 175.036 174.700 0.197 0.000 0.970 91 T CA 0.128 62.357 62.100 0.216 0.000 1.168 91 T CB 0.658 69.625 68.868 0.165 0.000 0.911 91 T HN 0.178 nan 8.240 nan 0.000 0.535 92 A N 3.164 126.119 122.820 0.225 0.000 2.489 92 A HA 0.535 4.855 4.320 -0.001 0.000 0.293 92 A C -1.015 176.641 177.584 0.119 0.000 1.004 92 A CA -0.837 51.255 52.037 0.092 0.000 0.626 92 A CB 0.676 19.609 19.000 -0.111 0.000 1.345 92 A HN 0.548 nan 8.150 nan 0.000 0.447 93 V N 1.473 121.396 119.914 0.015 0.000 2.455 93 V HA 0.337 4.457 4.120 -0.001 0.000 0.273 93 V C -0.888 175.119 176.094 -0.145 0.000 1.045 93 V CA 0.297 62.569 62.300 -0.047 0.000 0.976 93 V CB 0.173 31.915 31.823 -0.136 0.000 0.993 93 V HN 0.631 nan 8.190 nan 0.000 0.475 94 Y N 4.705 124.947 120.300 -0.096 0.000 2.328 94 Y HA 0.533 5.083 4.550 -0.001 0.000 0.337 94 Y C -0.184 175.695 175.900 -0.036 0.000 1.008 94 Y CA -0.498 57.646 58.100 0.072 0.000 1.129 94 Y CB 1.071 39.642 38.460 0.185 0.000 1.185 94 Y HN 0.528 nan 8.280 nan 0.000 0.476 95 Y N 1.940 122.484 120.300 0.406 0.000 2.377 95 Y HA 0.478 5.028 4.550 -0.001 0.000 0.339 95 Y C 0.211 176.150 175.900 0.066 0.000 1.011 95 Y CA -1.267 57.018 58.100 0.308 0.000 1.093 95 Y CB 1.141 39.882 38.460 0.469 0.000 1.201 95 Y HN 0.672 nan 8.280 nan 0.000 0.455 96 c N 1.038 119.557 118.600 -0.136 0.000 2.365 96 c HA 0.984 5.553 4.570 -0.001 0.000 0.351 96 c C 0.112 173.920 174.090 -0.469 0.000 1.240 96 c CA -0.705 55.148 56.329 -0.792 0.000 2.062 96 c CB -0.171 41.598 42.510 -1.235 0.000 2.387 96 c HN 0.969 nan 8.230 nan 0.000 0.537 97 A N 3.166 125.579 122.820 -0.679 0.000 2.498 97 A HA 0.965 5.284 4.320 -0.001 0.000 0.298 97 A C -0.424 176.814 177.584 -0.576 0.000 1.075 97 A CA -0.923 50.623 52.037 -0.818 0.000 0.714 97 A CB 1.291 19.317 19.000 -1.622 0.000 1.299 97 A HN 1.130 nan 8.150 nan 0.000 0.407 98 R N 0.512 120.793 120.500 -0.366 0.000 2.902 98 R HA 0.910 5.250 4.340 -0.001 0.000 0.258 98 R C -0.424 175.823 176.300 -0.089 0.000 1.071 98 R CA -0.819 55.177 56.100 -0.173 0.000 1.024 98 R CB 1.453 31.657 30.300 -0.161 0.000 1.184 98 R HN 0.723 nan 8.270 nan 0.000 0.492 99 R N 0.583 121.109 120.500 0.043 0.000 2.698 99 R HA 0.575 4.914 4.340 -0.001 0.000 0.275 99 R C -1.218 175.123 176.300 0.068 0.000 1.001 99 R CA -0.680 55.482 56.100 0.103 0.000 0.896 99 R CB 2.281 32.707 30.300 0.210 0.000 1.218 99 R HN 0.889 nan 8.270 nan 0.000 0.462 100 A N 2.452 125.302 122.820 0.050 0.000 2.511 100 A HA 0.429 4.749 4.320 -0.001 0.000 0.242 100 A C 0.227 177.812 177.584 0.003 0.000 1.069 100 A CA 0.338 52.386 52.037 0.017 0.000 0.763 100 A CB 0.148 19.163 19.000 0.025 0.000 1.001 100 A HN 0.888 nan 8.150 nan 0.000 0.498 101 A N 1.651 124.476 122.820 0.008 0.000 2.565 101 A HA 0.458 4.777 4.320 -0.001 0.000 0.237 101 A C 1.769 179.336 177.584 -0.030 0.000 1.053 101 A CA 0.940 52.983 52.037 0.011 0.000 0.755 101 A CB -0.726 18.296 19.000 0.036 0.000 0.980 101 A HN 2.787 nan 8.150 nan 0.000 0.506 102 G N 1.272 110.049 108.800 -0.038 0.000 2.267 102 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.257 102 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.257 102 G C 0.458 175.263 174.900 -0.158 0.000 0.998 102 G CA 0.509 45.563 45.100 -0.076 0.000 0.620 102 G HN 0.734 nan 8.290 nan 0.000 0.529 103 M N 2.451 121.912 119.600 -0.231 0.000 3.706 103 M HA 0.312 4.792 4.480 -0.001 0.000 0.204 103 M C 1.638 177.750 176.300 -0.313 0.000 1.455 103 M CA 0.280 55.278 55.300 -0.503 0.000 1.659 103 M CB -0.568 31.581 32.600 -0.753 0.000 1.076 103 M HN 0.159 nan 8.290 nan 0.000 0.577 104 S N 0.504 116.088 115.700 -0.193 0.000 2.419 104 S HA -0.090 4.379 4.470 -0.001 0.000 0.233 104 S C 1.859 176.400 174.600 -0.099 0.000 1.016 104 S CA 1.786 59.922 58.200 -0.106 0.000 0.974 104 S CB -0.219 62.923 63.200 -0.096 0.000 0.786 104 S HN 0.754 nan 8.310 nan 0.000 0.492 105 T N -1.451 113.054 114.554 -0.082 0.000 3.107 105 T HA 0.214 4.563 4.350 -0.001 0.000 0.249 105 T C 0.225 174.992 174.700 0.112 0.000 1.096 105 T CA -0.248 61.846 62.100 -0.010 0.000 1.012 105 T CB -0.238 68.643 68.868 0.023 0.000 0.977 105 T HN 0.088 nan 8.240 nan 0.000 0.527 106 Y N 1.721 121.942 120.300 -0.132 0.000 2.334 106 Y HA 0.690 5.240 4.550 -0.001 0.000 0.325 106 Y C 1.444 177.194 175.900 -0.249 0.000 1.308 106 Y CA -1.486 56.523 58.100 -0.152 0.000 1.389 106 Y CB 0.138 38.539 38.460 -0.098 0.000 1.328 106 Y HN 0.219 nan 8.280 nan 0.000 0.532 107 G N -0.016 108.691 108.800 -0.156 0.000 2.509 107 G HA2 0.404 4.363 3.960 -0.001 0.000 0.269 107 G HA3 0.404 4.363 3.960 -0.001 0.000 0.269 107 G C -1.446 173.301 174.900 -0.256 0.000 1.416 107 G CA -0.720 44.114 45.100 -0.444 0.000 1.052 107 G HN 0.406 nan 8.290 nan 0.000 0.542 108 F N 0.315 120.195 119.950 -0.117 0.000 2.411 108 F HA 0.251 4.778 4.527 -0.001 0.000 0.352 108 F C 0.849 176.604 175.800 -0.073 0.000 1.123 108 F CA -1.020 56.848 58.000 -0.221 0.000 1.044 108 F CB 2.122 40.788 39.000 -0.557 0.000 1.135 108 F HN 0.533 nan 8.300 nan 0.000 0.461 109 D N 1.496 121.900 120.400 0.006 0.000 2.216 109 D HA -0.062 4.577 4.640 -0.001 0.000 0.208 109 D C -0.214 175.887 176.300 -0.331 0.000 0.960 109 D CA 0.952 54.833 54.000 -0.199 0.000 0.861 109 D CB -0.180 40.409 40.800 -0.350 0.000 0.985 109 D HN 0.361 nan 8.370 nan 0.000 0.493 110 Y N -1.138 119.162 120.300 0.001 0.000 2.393 110 Y HA 0.464 5.013 4.550 -0.001 0.000 0.341 110 Y C -0.737 175.186 175.900 0.040 0.000 0.988 110 Y CA -1.196 56.936 58.100 0.053 0.000 1.078 110 Y CB 1.525 39.923 38.460 -0.103 0.000 1.203 110 Y HN -0.208 nan 8.280 nan 0.000 0.453 111 W N 0.963 122.351 121.300 0.147 0.000 2.819 111 W HA 0.646 5.306 4.660 -0.001 0.000 0.337 111 W C 0.262 176.865 176.519 0.141 0.000 1.077 111 W CA -1.202 56.204 57.345 0.102 0.000 1.226 111 W CB 1.638 31.120 29.460 0.037 0.000 1.419 111 W HN 0.697 nan 8.180 nan 0.000 0.502 112 G N 1.720 110.726 108.800 0.345 0.000 2.667 112 G HA2 0.159 4.119 3.960 -0.001 0.000 0.250 112 G HA3 0.159 4.119 3.960 -0.001 0.000 0.250 112 G C 0.782 175.921 174.900 0.398 0.000 1.212 112 G CA -0.354 44.918 45.100 0.287 0.000 0.874 112 G HN 0.570 nan 8.290 nan 0.000 0.561 113 Q N 0.059 120.025 119.800 0.277 0.000 2.369 113 Q HA 0.195 4.534 4.340 -0.001 0.000 0.206 113 Q C 0.863 177.035 176.000 0.286 0.000 0.963 113 Q CA 0.994 56.956 55.803 0.265 0.000 0.894 113 Q CB -0.212 28.619 28.738 0.156 0.000 0.965 113 Q HN 1.802 nan 8.270 nan 0.000 0.475 114 G N 0.239 109.135 108.800 0.160 0.000 2.784 114 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.686 114 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.686 114 G C -0.862 173.982 174.900 -0.094 0.000 1.156 114 G CA -0.312 44.623 45.100 -0.275 0.000 0.757 114 G HN 0.215 nan 8.290 nan 0.000 0.642 115 T N 2.546 117.057 114.554 -0.073 0.000 2.881 115 T HA 0.584 4.934 4.350 -0.001 0.000 0.290 115 T C 0.222 174.944 174.700 0.036 0.000 1.000 115 T CA -0.701 61.404 62.100 0.007 0.000 0.978 115 T CB 1.927 70.825 68.868 0.049 0.000 0.997 115 T HN 0.747 nan 8.240 nan 0.000 0.443 116 L N 3.923 125.159 121.223 0.021 0.000 2.313 116 L HA 0.463 4.802 4.340 -0.001 0.000 0.282 116 L C -0.736 176.172 176.870 0.064 0.000 1.092 116 L CA -0.327 54.541 54.840 0.048 0.000 0.831 116 L CB 0.633 42.693 42.059 0.001 0.000 1.159 116 L HN 0.435 nan 8.230 nan 0.000 0.442 117 V N 4.291 124.292 119.914 0.145 0.000 2.370 117 V HA 0.331 4.450 4.120 -0.001 0.000 0.283 117 V C 0.130 176.293 176.094 0.115 0.000 1.023 117 V CA -0.394 61.958 62.300 0.088 0.000 0.857 117 V CB 1.806 33.650 31.823 0.034 0.000 0.985 117 V HN 0.774 nan 8.190 nan 0.000 0.443 118 T N 4.688 119.281 114.554 0.066 0.000 2.791 118 T HA 0.429 4.779 4.350 -0.001 0.000 0.288 118 T C -0.307 174.459 174.700 0.110 0.000 0.999 118 T CA -0.333 61.821 62.100 0.091 0.000 0.952 118 T CB 1.392 70.278 68.868 0.031 0.000 0.938 118 T HN 0.303 nan 8.240 nan 0.000 0.444 119 V N 3.739 123.733 119.914 0.133 0.000 2.318 119 V HA 0.687 4.807 4.120 -0.001 0.000 0.271 119 V C 0.170 176.350 176.094 0.143 0.000 1.030 119 V CA -0.287 62.085 62.300 0.120 0.000 0.844 119 V CB 0.765 32.654 31.823 0.110 0.000 1.015 119 V HN 0.916 nan 8.190 nan 0.000 0.460 120 S N 3.004 118.798 115.700 0.157 0.000 2.537 120 S HA 0.363 4.832 4.470 -0.001 0.000 0.271 120 S C 0.663 175.340 174.600 0.129 0.000 1.148 120 S CA -0.276 58.026 58.200 0.171 0.000 0.868 120 S CB 2.303 65.697 63.200 0.322 0.000 1.115 120 S HN 0.509 nan 8.310 nan 0.000 0.461 121 S N 1.880 117.623 115.700 0.071 0.000 2.522 121 S HA 0.279 4.749 4.470 -0.001 0.000 0.227 121 S C 1.001 175.612 174.600 0.018 0.000 0.986 121 S CA 0.452 58.676 58.200 0.041 0.000 0.929 121 S CB -0.321 62.888 63.200 0.014 0.000 0.769 121 S HN 0.977 nan 8.310 nan 0.000 0.529 122 A N 1.919 124.724 122.820 -0.025 0.000 2.466 122 A HA 0.458 4.777 4.320 -0.001 0.000 0.238 122 A C 0.501 178.082 177.584 -0.005 0.000 1.074 122 A CA -0.274 51.657 52.037 -0.176 0.000 0.774 122 A CB 0.197 18.797 19.000 -0.666 0.000 1.015 122 A HN 0.299 nan 8.150 nan 0.000 0.498 123 S N 0.642 116.336 115.700 -0.009 0.000 2.586 123 S HA 0.403 4.872 4.470 -0.001 0.000 0.274 123 S C 0.431 175.186 174.600 0.259 0.000 1.281 123 S CA -0.508 57.758 58.200 0.110 0.000 1.035 123 S CB 0.958 64.194 63.200 0.061 0.000 0.962 123 S HN 0.764 nan 8.310 nan 0.000 0.512 124 T N 2.985 117.708 114.554 0.281 0.000 2.946 124 T HA 0.186 4.536 4.350 -0.001 0.000 0.311 124 T C 0.090 174.955 174.700 0.276 0.000 1.063 124 T CA 0.222 62.515 62.100 0.322 0.000 1.139 124 T CB 0.058 69.039 68.868 0.189 0.000 0.994 124 T HN 0.512 nan 8.240 nan 0.000 0.547 125 K N 1.148 121.755 120.400 0.346 0.000 2.553 125 K HA 0.508 4.828 4.320 -0.001 0.000 0.250 125 K C 0.022 176.799 176.600 0.295 0.000 0.953 125 K CA -0.651 55.790 56.287 0.258 0.000 0.800 125 K CB 1.464 34.090 32.500 0.209 0.000 1.243 125 K HN 0.768 nan 8.250 nan 0.000 0.435 126 G N 3.332 112.266 108.800 0.223 0.000 2.572 126 G HA2 0.378 4.337 3.960 -0.001 0.000 0.261 126 G HA3 0.378 4.337 3.960 -0.001 0.000 0.261 126 G C -2.465 172.472 174.900 0.062 0.000 1.197 126 G CA -1.013 44.201 45.100 0.190 0.000 0.870 126 G HN 0.419 nan 8.290 nan 0.000 0.548 127 P HA 0.264 nan 4.420 nan 0.000 0.282 127 P C -0.414 176.836 177.300 -0.083 0.000 1.249 127 P CA -0.417 62.660 63.100 -0.038 0.000 0.806 127 P CB 1.521 33.121 31.700 -0.167 0.000 0.984 128 S N 0.920 116.554 115.700 -0.110 0.000 2.523 128 S HA 0.315 4.785 4.470 -0.001 0.000 0.275 128 S C 0.130 174.418 174.600 -0.519 0.000 1.281 128 S CA -0.484 57.514 58.200 -0.337 0.000 1.050 128 S CB 0.352 63.351 63.200 -0.336 0.000 0.937 128 S HN 0.218 nan 8.310 nan 0.000 0.492 129 V N 4.745 124.294 119.914 -0.609 0.000 2.378 129 V HA 0.510 4.630 4.120 -0.001 0.000 0.288 129 V C -0.969 174.811 176.094 -0.524 0.000 1.016 129 V CA -0.584 61.458 62.300 -0.430 0.000 0.840 129 V CB 0.456 32.140 31.823 -0.232 0.000 0.994 129 V HN 0.713 nan 8.190 nan 0.000 0.431 130 F N 5.887 125.858 119.950 0.035 0.000 2.522 130 F HA 0.658 5.184 4.527 -0.001 0.000 0.324 130 F C -2.164 173.672 175.800 0.060 0.000 1.077 130 F CA -2.954 55.072 58.000 0.043 0.000 0.944 130 F CB 1.886 40.912 39.000 0.044 0.000 1.175 130 F HN 0.270 nan 8.300 nan 0.000 0.468 131 P HA 0.198 nan 4.420 nan 0.000 0.276 131 P C -0.895 176.517 177.300 0.186 0.000 1.230 131 P CA -0.097 63.121 63.100 0.198 0.000 0.776 131 P CB 1.072 32.872 31.700 0.166 0.000 0.888 132 L N 2.660 123.993 121.223 0.185 0.000 2.288 132 L HA 0.422 4.762 4.340 -0.001 0.000 0.283 132 L C 0.978 177.920 176.870 0.121 0.000 1.072 132 L CA -0.718 54.206 54.840 0.140 0.000 0.862 132 L CB 0.451 42.596 42.059 0.145 0.000 1.245 132 L HN 0.376 nan 8.230 nan 0.000 0.432 133 A N 5.995 128.872 122.820 0.095 0.000 2.371 133 A HA 0.614 4.933 4.320 -0.001 0.000 0.257 133 A C -2.191 175.425 177.584 0.054 0.000 1.089 133 A CA -1.163 50.924 52.037 0.084 0.000 0.794 133 A CB -0.092 18.953 19.000 0.075 0.000 1.029 133 A HN 0.403 nan 8.150 nan 0.000 0.488 134 P HA 0.274 nan 4.420 nan 0.000 0.276 134 P C -0.270 177.043 177.300 0.022 0.000 1.230 134 P CA 0.159 63.268 63.100 0.014 0.000 0.776 134 P CB 1.468 33.167 31.700 -0.002 0.000 0.888 135 S N 1.066 116.774 115.700 0.014 0.000 2.840 135 S HA 0.871 5.340 4.470 -0.001 0.000 0.307 135 S C -0.662 173.944 174.600 0.009 0.000 1.180 135 S CA 0.368 58.577 58.200 0.015 0.000 0.846 135 S CB 0.902 64.111 63.200 0.016 0.000 1.233 135 S HN 0.811 nan 8.310 nan 0.000 0.548 143 T N 0.999 115.544 114.554 -0.016 0.000 2.855 143 T HA 0.764 5.113 4.350 -0.001 0.000 0.281 143 T C -0.085 174.593 174.700 -0.037 0.000 1.007 143 T CA 0.153 62.235 62.100 -0.030 0.000 1.009 143 T CB 1.942 70.792 68.868 -0.030 0.000 0.983 143 T HN 0.801 nan 8.240 nan 0.000 0.455 144 A N 1.798 124.581 122.820 -0.061 0.000 2.355 144 A HA 0.850 5.169 4.320 -0.001 0.000 0.317 144 A C -0.256 177.264 177.584 -0.106 0.000 1.094 144 A CA -0.860 51.136 52.037 -0.067 0.000 0.764 144 A CB 1.021 19.984 19.000 -0.062 0.000 1.230 144 A HN 1.004 nan 8.150 nan 0.000 0.448 145 A N 1.828 124.601 122.820 -0.078 0.000 2.301 145 A HA 0.701 5.021 4.320 -0.001 0.000 0.298 145 A C -0.280 177.248 177.584 -0.094 0.000 1.185 145 A CA -0.281 51.703 52.037 -0.088 0.000 0.830 145 A CB -0.134 18.850 19.000 -0.027 0.000 1.112 145 A HN 1.847 nan 8.150 nan 0.000 0.508 146 L N 0.327 121.455 121.223 -0.159 0.000 2.341 146 L HA 1.103 5.443 4.340 -0.001 0.000 0.254 146 L C 0.058 176.896 176.870 -0.054 0.000 1.040 146 L CA -0.191 54.595 54.840 -0.091 0.000 0.837 146 L CB 1.580 43.565 42.059 -0.123 0.000 1.425 146 L HN 1.125 nan 8.230 nan 0.000 0.414 147 G N -1.370 107.537 108.800 0.179 0.000 2.488 147 G HA2 0.569 4.528 3.960 -0.001 0.000 0.301 147 G HA3 0.569 4.528 3.960 -0.001 0.000 0.301 147 G C -1.617 173.585 174.900 0.504 0.000 1.339 147 G CA -0.144 45.218 45.100 0.436 0.000 0.803 147 G HN 1.312 nan 8.290 nan 0.000 0.482 148 c N -1.118 117.739 118.600 0.429 0.000 2.712 148 c HA 0.851 5.420 4.570 -0.001 0.000 0.308 148 c C -0.508 173.700 174.090 0.196 0.000 1.201 148 c CA -1.171 55.290 56.329 0.221 0.000 1.554 148 c CB 0.662 43.203 42.510 0.050 0.000 2.117 148 c HN 0.942 nan 8.230 nan 0.000 0.480 149 L N 2.994 124.330 121.223 0.189 0.000 2.264 149 L HA 0.681 5.021 4.340 -0.001 0.000 0.289 149 L C -0.382 176.580 176.870 0.152 0.000 1.044 149 L CA -0.153 54.805 54.840 0.197 0.000 0.807 149 L CB 1.172 43.377 42.059 0.244 0.000 1.192 149 L HN 0.710 nan 8.230 nan 0.000 0.425 150 V N 5.931 125.927 119.914 0.136 0.000 2.318 150 V HA 0.454 4.573 4.120 -0.001 0.000 0.271 150 V C 0.230 176.452 176.094 0.214 0.000 1.030 150 V CA -0.665 61.690 62.300 0.092 0.000 0.844 150 V CB 0.641 32.481 31.823 0.028 0.000 1.015 150 V HN 0.606 nan 8.190 nan 0.000 0.460 151 K N 2.744 123.250 120.400 0.175 0.000 2.182 151 K HA 0.374 4.693 4.320 -0.001 0.000 0.262 151 K C -0.427 176.288 176.600 0.193 0.000 0.957 151 K CA -0.457 55.958 56.287 0.212 0.000 0.842 151 K CB 1.450 34.125 32.500 0.291 0.000 1.099 151 K HN 0.699 nan 8.250 nan 0.000 0.438 152 D N 1.651 122.128 120.400 0.128 0.000 2.760 152 D HA -0.214 4.425 4.640 -0.001 0.000 0.244 152 D C -0.737 175.641 176.300 0.130 0.000 1.123 152 D CA 1.022 55.069 54.000 0.078 0.000 0.719 152 D CB -1.674 39.181 40.800 0.091 0.000 1.045 152 D HN 0.484 nan 8.370 nan 0.000 0.426 153 Y N -1.515 118.826 120.300 0.068 0.000 2.598 153 Y HA 0.825 5.374 4.550 -0.001 0.000 0.340 153 Y C -0.838 175.227 175.900 0.275 0.000 1.038 153 Y CA -1.730 56.377 58.100 0.012 0.000 1.100 153 Y CB 1.597 39.831 38.460 -0.377 0.000 1.281 153 Y HN -0.020 nan 8.280 nan 0.000 0.488 154 F N 2.850 122.988 119.950 0.313 0.000 2.672 154 F HA 0.609 5.135 4.527 -0.001 0.000 0.311 154 F C -2.987 173.080 175.800 0.444 0.000 1.113 154 F CA -2.022 56.196 58.000 0.363 0.000 0.996 154 F CB 2.301 41.427 39.000 0.210 0.000 1.286 154 F HN 0.448 nan 8.300 nan 0.000 0.441 155 P HA 0.198 nan 4.420 nan 0.000 0.306 155 P C -0.863 176.389 177.300 -0.080 0.000 1.309 155 P CA -0.194 62.417 63.100 -0.815 0.000 0.759 155 P CB 0.895 32.089 31.700 -0.843 0.000 1.314 156 E N 0.164 120.169 120.200 -0.327 0.000 2.409 156 E HA 0.150 4.500 4.350 -0.001 0.000 0.257 156 E C -1.823 174.730 176.600 -0.078 0.000 1.150 156 E CA -0.796 55.494 56.400 -0.183 0.000 0.942 156 E CB -0.452 29.001 29.700 -0.411 0.000 0.979 156 E HN 0.413 nan 8.360 nan 0.000 0.447 157 P HA 0.284 nan 4.420 nan 0.000 0.289 157 P C -0.806 176.512 177.300 0.030 0.000 1.293 157 P CA -0.608 62.489 63.100 -0.004 0.000 0.897 157 P CB 1.305 32.989 31.700 -0.027 0.000 1.166 158 V N 1.398 121.265 119.914 -0.080 0.000 2.547 158 V HA 0.538 4.658 4.120 -0.001 0.000 0.299 158 V C 0.464 176.497 176.094 -0.103 0.000 1.040 158 V CA -0.139 62.038 62.300 -0.204 0.000 0.913 158 V CB 1.753 33.214 31.823 -0.603 0.000 0.992 158 V HN 0.850 nan 8.190 nan 0.000 0.449 159 T N 1.889 116.390 114.554 -0.087 0.000 2.887 159 T HA 0.826 5.175 4.350 -0.001 0.000 0.288 159 T C -0.938 173.714 174.700 -0.080 0.000 1.021 159 T CA -0.709 61.358 62.100 -0.056 0.000 1.000 159 T CB 1.789 70.636 68.868 -0.035 0.000 1.034 159 T HN 0.323 nan 8.240 nan 0.000 0.467 160 V N 2.596 122.473 119.914 -0.063 0.000 2.656 160 V HA 0.779 4.898 4.120 -0.001 0.000 0.307 160 V C 0.176 176.216 176.094 -0.090 0.000 1.051 160 V CA -0.766 61.464 62.300 -0.118 0.000 0.893 160 V CB 1.777 33.533 31.823 -0.111 0.000 0.999 160 V HN 1.293 nan 8.190 nan 0.000 0.426 161 S N 2.399 118.007 115.700 -0.153 0.000 2.715 161 S HA 0.821 5.291 4.470 -0.001 0.000 0.307 161 S C -1.623 172.856 174.600 -0.201 0.000 1.119 161 S CA -0.782 57.383 58.200 -0.059 0.000 0.937 161 S CB 1.860 65.052 63.200 -0.015 0.000 1.150 161 S HN 0.533 nan 8.310 nan 0.000 0.521 162 W N 0.622 121.934 121.300 0.020 0.000 2.702 162 W HA 0.522 5.181 4.660 -0.001 0.000 0.331 162 W C -0.247 176.300 176.519 0.047 0.000 1.049 162 W CA -0.293 57.079 57.345 0.045 0.000 1.230 162 W CB 0.874 30.368 29.460 0.057 0.000 1.408 162 W HN 0.820 nan 8.180 nan 0.000 0.492 163 N N 1.792 120.644 118.700 0.254 0.000 2.714 163 N HA -0.242 4.497 4.740 -0.001 0.000 0.252 163 N C 0.091 175.652 175.510 0.087 0.000 1.014 163 N CA 1.676 54.817 53.050 0.151 0.000 0.735 163 N CB -1.746 36.841 38.487 0.167 0.000 0.924 163 N HN 0.530 nan 8.380 nan 0.000 0.540 164 S N -2.828 112.901 115.700 0.048 0.000 3.641 164 S HA -0.123 4.347 4.470 -0.001 0.000 0.346 164 S C 1.378 176.001 174.600 0.038 0.000 1.074 164 S CA 1.746 59.959 58.200 0.023 0.000 1.026 164 S CB -1.592 61.616 63.200 0.013 0.000 0.908 164 S HN 1.658 nan 8.310 nan 0.000 0.479 165 G N -0.465 108.375 108.800 0.065 0.000 2.199 165 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.254 165 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.254 165 G C 0.877 175.819 174.900 0.070 0.000 0.982 165 G CA 0.898 46.038 45.100 0.066 0.000 0.632 165 G HN 1.715 nan 8.290 nan 0.000 0.529 166 A N -0.908 121.958 122.820 0.077 0.000 2.014 166 A HA 0.548 4.868 4.320 -0.001 0.000 0.218 166 A C 1.212 178.845 177.584 0.083 0.000 1.163 166 A CA 1.653 53.730 52.037 0.066 0.000 0.652 166 A CB 0.054 19.088 19.000 0.057 0.000 0.808 166 A HN 1.250 nan 8.150 nan 0.000 0.449 167 L N 1.044 122.346 121.223 0.131 0.000 2.276 167 L HA 0.454 4.793 4.340 -0.001 0.000 0.286 167 L C 0.967 177.897 176.870 0.100 0.000 1.024 167 L CA 0.896 55.811 54.840 0.126 0.000 0.826 167 L CB 1.239 43.419 42.059 0.202 0.000 1.211 167 L HN 0.299 nan 8.230 nan 0.000 0.422 168 T N -0.926 113.649 114.554 0.035 0.000 3.010 168 T HA 0.147 4.496 4.350 -0.001 0.000 0.252 168 T C 0.801 175.466 174.700 -0.058 0.000 0.963 168 T CA 0.478 62.582 62.100 0.008 0.000 0.952 168 T CB -0.128 68.749 68.868 0.014 0.000 1.182 168 T HN 0.487 nan 8.240 nan 0.000 0.495 169 S N 0.887 116.551 115.700 -0.061 0.000 2.533 169 S HA 0.445 4.914 4.470 -0.001 0.000 0.282 169 S C 1.600 176.107 174.600 -0.156 0.000 1.304 169 S CA 0.726 58.871 58.200 -0.092 0.000 1.063 169 S CB -0.454 62.711 63.200 -0.058 0.000 0.881 169 S HN 1.583 nan 8.310 nan 0.000 0.493 170 G N 2.851 111.523 108.800 -0.213 0.000 2.179 170 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.260 170 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.260 170 G C 0.077 174.718 174.900 -0.432 0.000 0.977 170 G CA 0.103 45.035 45.100 -0.281 0.000 0.641 170 G HN 1.064 nan 8.290 nan 0.000 0.533 171 V N 2.333 121.996 119.914 -0.419 0.000 2.546 171 V HA 0.531 4.650 4.120 -0.001 0.000 0.284 171 V C 0.179 175.974 176.094 -0.500 0.000 1.050 171 V CA -0.490 61.588 62.300 -0.371 0.000 0.981 171 V CB 1.389 33.120 31.823 -0.153 0.000 0.990 171 V HN 0.351 nan 8.190 nan 0.000 0.474 172 H N 2.183 121.181 119.070 -0.120 0.000 2.906 172 H HA 0.382 4.937 4.556 -0.001 0.000 0.324 172 H C -0.501 174.661 175.328 -0.276 0.000 0.973 172 H CA -0.414 55.474 56.048 -0.267 0.000 1.321 172 H CB 1.910 31.431 29.762 -0.401 0.000 1.535 172 H HN 0.549 nan 8.280 nan 0.000 0.518 173 T N 4.999 119.486 114.554 -0.112 0.000 2.756 173 T HA 0.311 4.661 4.350 -0.001 0.000 0.290 173 T C 0.271 174.909 174.700 -0.103 0.000 0.985 173 T CA -0.484 61.617 62.100 0.001 0.000 0.955 173 T CB 0.155 69.075 68.868 0.086 0.000 0.930 173 T HN 0.166 nan 8.240 nan 0.000 0.451 174 F N 3.530 123.562 119.950 0.137 0.000 2.382 174 F HA 0.397 4.923 4.527 -0.001 0.000 0.331 174 F C -1.626 174.239 175.800 0.107 0.000 1.121 174 F CA -2.447 55.619 58.000 0.110 0.000 1.183 174 F CB -0.008 39.052 39.000 0.099 0.000 1.207 174 F HN 0.333 nan 8.300 nan 0.000 0.555 175 P HA 0.045 nan 4.420 nan 0.000 0.264 175 P C -0.774 176.661 177.300 0.225 0.000 1.179 175 P CA -0.143 63.076 63.100 0.198 0.000 0.763 175 P CB 0.246 32.048 31.700 0.170 0.000 0.806 176 A N 3.105 126.051 122.820 0.210 0.000 2.483 176 A HA 0.276 4.595 4.320 -0.001 0.000 0.238 176 A C -0.069 177.671 177.584 0.260 0.000 1.070 176 A CA 0.004 52.196 52.037 0.259 0.000 0.770 176 A CB 0.021 19.169 19.000 0.247 0.000 1.008 176 A HN 0.386 nan 8.150 nan 0.000 0.497 177 V N 3.810 123.866 119.914 0.236 0.000 2.417 177 V HA 0.251 4.370 4.120 -0.001 0.000 0.291 177 V C 0.025 176.178 176.094 0.099 0.000 1.024 177 V CA -0.763 61.630 62.300 0.156 0.000 0.861 177 V CB 1.538 33.413 31.823 0.086 0.000 0.985 177 V HN 0.819 nan 8.190 nan 0.000 0.436 178 L N 5.624 126.845 121.223 -0.003 0.000 2.319 178 L HA 0.420 4.759 4.340 -0.001 0.000 0.280 178 L C 0.122 176.886 176.870 -0.177 0.000 1.099 178 L CA 0.400 55.060 54.840 -0.300 0.000 0.828 178 L CB 1.158 43.031 42.059 -0.310 0.000 1.150 178 L HN 0.792 nan 8.230 nan 0.000 0.442 179 Q N 1.896 121.577 119.800 -0.198 0.000 2.199 179 Q HA 0.205 4.544 4.340 -0.001 0.000 0.232 179 Q C 1.331 177.262 176.000 -0.115 0.000 0.969 179 Q CA -0.065 55.668 55.803 -0.116 0.000 0.925 179 Q CB 1.260 29.944 28.738 -0.092 0.000 1.198 179 Q HN 0.798 nan 8.270 nan 0.000 0.494 180 S N -0.367 115.286 115.700 -0.077 0.000 2.400 180 S HA -0.216 4.253 4.470 -0.001 0.000 0.232 180 S C 1.816 176.367 174.600 -0.082 0.000 1.025 180 S CA 1.566 59.724 58.200 -0.069 0.000 0.993 180 S CB -0.526 62.645 63.200 -0.048 0.000 0.808 180 S HN 0.691 nan 8.310 nan 0.000 0.478 181 S N 0.997 116.646 115.700 -0.085 0.000 2.500 181 S HA 0.254 4.724 4.470 -0.001 0.000 0.239 181 S C 1.793 176.314 174.600 -0.131 0.000 0.989 181 S CA 0.822 58.969 58.200 -0.089 0.000 0.951 181 S CB -1.094 62.063 63.200 -0.071 0.000 0.759 181 S HN 1.586 nan 8.310 nan 0.000 0.523 182 G N 0.286 108.984 108.800 -0.171 0.000 2.176 182 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.253 182 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.253 182 G C -0.113 174.617 174.900 -0.284 0.000 0.979 182 G CA 0.279 45.235 45.100 -0.240 0.000 0.641 182 G HN 0.544 nan 8.290 nan 0.000 0.530 183 L N -0.312 120.775 121.223 -0.226 0.000 2.334 183 L HA 0.703 5.043 4.340 -0.001 0.000 0.272 183 L C 0.327 177.012 176.870 -0.307 0.000 1.020 183 L CA -1.547 53.192 54.840 -0.168 0.000 0.812 183 L CB 1.120 43.135 42.059 -0.073 0.000 1.264 183 L HN 0.063 nan 8.230 nan 0.000 0.439 184 Y N 0.270 120.363 120.300 -0.345 0.000 2.335 184 Y HA 0.411 4.961 4.550 -0.001 0.000 0.323 184 Y C 0.513 176.090 175.900 -0.539 0.000 1.224 184 Y CA 0.108 57.882 58.100 -0.544 0.000 1.241 184 Y CB 1.862 39.747 38.460 -0.958 0.000 1.235 184 Y HN 0.438 nan 8.280 nan 0.000 0.492 185 S N 2.617 118.304 115.700 -0.021 0.000 2.548 185 S HA 0.834 5.303 4.470 -0.001 0.000 0.286 185 S C -1.742 173.013 174.600 0.259 0.000 1.098 185 S CA -0.634 57.654 58.200 0.146 0.000 0.930 185 S CB 0.660 63.922 63.200 0.103 0.000 1.070 185 S HN 0.549 nan 8.310 nan 0.000 0.480 186 L N 1.003 122.420 121.223 0.324 0.000 2.469 186 L HA 0.882 5.221 4.340 -0.001 0.000 0.256 186 L C -0.805 176.209 176.870 0.240 0.000 1.006 186 L CA -0.451 54.554 54.840 0.276 0.000 0.832 186 L CB 1.538 43.779 42.059 0.303 0.000 1.421 186 L HN 0.425 nan 8.230 nan 0.000 0.410 187 S N 0.488 116.349 115.700 0.269 0.000 2.532 187 S HA 0.809 5.278 4.470 -0.001 0.000 0.301 187 S C -0.806 174.055 174.600 0.436 0.000 1.083 187 S CA -0.567 57.808 58.200 0.292 0.000 1.025 187 S CB 1.603 64.919 63.200 0.193 0.000 1.056 187 S HN 0.848 nan 8.310 nan 0.000 0.494 188 S N 1.973 117.910 115.700 0.395 0.000 2.519 188 S HA 0.737 5.206 4.470 -0.001 0.000 0.309 188 S C -0.715 174.209 174.600 0.540 0.000 1.100 188 S CA -0.619 57.856 58.200 0.458 0.000 1.059 188 S CB 0.477 63.926 63.200 0.415 0.000 1.008 188 S HN 0.704 nan 8.310 nan 0.000 0.478 189 V N 2.530 122.686 119.914 0.404 0.000 2.914 189 V HA 0.993 5.113 4.120 -0.001 0.000 0.314 189 V C -0.635 175.388 176.094 -0.118 0.000 1.084 189 V CA -0.725 61.695 62.300 0.199 0.000 0.963 189 V CB 1.493 33.472 31.823 0.261 0.000 1.025 189 V HN 0.711 nan 8.190 nan 0.000 0.432 190 V N 2.657 122.320 119.914 -0.418 0.000 2.841 190 V HA 0.814 4.933 4.120 -0.001 0.000 0.310 190 V C -0.052 175.800 176.094 -0.403 0.000 1.090 190 V CA 0.474 62.441 62.300 -0.555 0.000 0.930 190 V CB 2.645 33.845 31.823 -1.039 0.000 1.014 190 V HN 1.443 nan 8.190 nan 0.000 0.425 191 T N 3.853 118.236 114.554 -0.285 0.000 2.767 191 T HA 0.779 5.128 4.350 -0.001 0.000 0.284 191 T C -0.387 174.166 174.700 -0.245 0.000 0.973 191 T CA -0.245 61.727 62.100 -0.213 0.000 0.996 191 T CB 1.173 69.980 68.868 -0.103 0.000 0.927 191 T HN 1.478 nan 8.240 nan 0.000 0.456 192 V N -0.483 119.278 119.914 -0.255 0.000 3.102 192 V HA 0.836 4.956 4.120 -0.001 0.000 0.312 192 V C -2.958 173.075 176.094 -0.102 0.000 1.135 192 V CA -3.319 58.852 62.300 -0.215 0.000 1.022 192 V CB 1.743 33.310 31.823 -0.427 0.000 1.056 192 V HN 0.711 nan 8.190 nan 0.000 0.436 193 P HA 0.185 nan 4.420 nan 0.000 0.267 193 P C 0.685 177.992 177.300 0.012 0.000 1.205 193 P CA 0.310 63.409 63.100 -0.001 0.000 0.765 193 P CB 1.145 32.859 31.700 0.023 0.000 0.828 194 S N 2.177 117.879 115.700 0.004 0.000 2.399 194 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 194 S C 1.930 176.551 174.600 0.035 0.000 1.022 194 S CA 1.774 59.982 58.200 0.015 0.000 0.983 194 S CB -0.756 62.448 63.200 0.006 0.000 0.803 194 S HN 0.714 nan 8.310 nan 0.000 0.480 195 S N 2.206 117.926 115.700 0.032 0.000 2.442 195 S HA -0.103 4.366 4.470 -0.001 0.000 0.236 195 S C 1.826 176.456 174.600 0.051 0.000 1.007 195 S CA 1.158 59.378 58.200 0.035 0.000 0.965 195 S CB -0.630 62.585 63.200 0.025 0.000 0.773 195 S HN 0.629 nan 8.310 nan 0.000 0.504 196 S N 1.483 117.230 115.700 0.079 0.000 2.527 196 S HA 0.229 4.698 4.470 -0.001 0.000 0.222 196 S C 1.685 176.374 174.600 0.148 0.000 0.985 196 S CA 0.091 58.357 58.200 0.110 0.000 0.921 196 S CB -0.745 62.562 63.200 0.178 0.000 0.772 196 S HN 0.505 nan 8.310 nan 0.000 0.529 197 L N 1.161 122.475 121.223 0.152 0.000 2.079 197 L HA -0.008 4.331 4.340 -0.001 0.000 0.210 197 L C 2.783 179.718 176.870 0.108 0.000 1.081 197 L CA 1.393 56.337 54.840 0.173 0.000 0.752 197 L CB -0.915 41.210 42.059 0.110 0.000 0.896 197 L HN 0.569 nan 8.230 nan 0.000 0.433 198 G N -2.323 106.516 108.800 0.065 0.000 2.623 198 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.214 198 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.214 198 G C 1.575 176.486 174.900 0.018 0.000 1.138 198 G CA 0.951 46.074 45.100 0.039 0.000 0.794 198 G HN 0.273 nan 8.290 nan 0.000 0.535 199 T N -1.151 113.409 114.554 0.009 0.000 3.056 199 T HA 0.138 4.487 4.350 -0.001 0.000 0.241 199 T C 0.917 175.576 174.700 -0.067 0.000 1.006 199 T CA 0.229 62.318 62.100 -0.018 0.000 1.115 199 T CB -0.008 68.854 68.868 -0.009 0.000 0.939 199 T HN 0.221 nan 8.240 nan 0.000 0.462 200 Q N 2.300 122.029 119.800 -0.118 0.000 2.274 200 Q HA 0.382 4.721 4.340 -0.001 0.000 0.256 200 Q C -0.868 174.836 176.000 -0.495 0.000 0.927 200 Q CA 0.137 55.749 55.803 -0.317 0.000 0.939 200 Q CB 1.090 29.581 28.738 -0.411 0.000 1.201 200 Q HN 0.162 nan 8.270 nan 0.000 0.426 201 T N 4.991 119.309 114.554 -0.394 0.000 2.832 201 T HA 0.306 4.655 4.350 -0.001 0.000 0.296 201 T C -1.043 173.410 174.700 -0.412 0.000 0.968 201 T CA 0.189 62.124 62.100 -0.275 0.000 1.107 201 T CB 0.077 68.879 68.868 -0.110 0.000 0.916 201 T HN 0.372 nan 8.240 nan 0.000 0.517 202 Y N 2.911 123.288 120.300 0.129 0.000 2.328 202 Y HA 0.556 5.106 4.550 -0.001 0.000 0.333 202 Y C 0.112 176.190 175.900 0.298 0.000 0.958 202 Y CA -1.066 57.174 58.100 0.232 0.000 1.167 202 Y CB 0.793 39.373 38.460 0.201 0.000 1.151 202 Y HN 0.460 nan 8.280 nan 0.000 0.470 203 I N 4.003 124.813 120.570 0.401 0.000 2.436 203 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 203 I C -0.530 175.545 176.117 -0.071 0.000 1.010 203 I CA -0.928 60.463 61.300 0.152 0.000 1.098 203 I CB 1.304 39.339 38.000 0.059 0.000 1.266 203 I HN 0.658 nan 8.210 nan 0.000 0.434 204 c N 3.188 121.491 118.600 -0.495 0.000 2.350 204 c HA 0.582 5.151 4.570 -0.001 0.000 0.348 204 c C -0.194 173.588 174.090 -0.514 0.000 1.260 204 c CA -0.782 54.918 56.329 -1.048 0.000 1.966 204 c CB -0.391 41.137 42.510 -1.635 0.000 2.380 204 c HN 0.805 nan 8.230 nan 0.000 0.535 205 N N 2.180 120.622 118.700 -0.429 0.000 2.469 205 N HA 0.533 5.272 4.740 -0.001 0.000 0.253 205 N C -1.030 174.341 175.510 -0.232 0.000 0.970 205 N CA -0.448 52.457 53.050 -0.242 0.000 0.940 205 N CB 1.698 40.092 38.487 -0.155 0.000 1.128 205 N HN 0.641 nan 8.380 nan 0.000 0.503 206 V N 2.575 122.371 119.914 -0.197 0.000 2.370 206 V HA 0.313 4.432 4.120 -0.001 0.000 0.283 206 V C -0.363 175.654 176.094 -0.129 0.000 1.023 206 V CA -0.870 61.323 62.300 -0.178 0.000 0.857 206 V CB 0.848 32.556 31.823 -0.191 0.000 0.985 206 V HN 0.683 nan 8.190 nan 0.000 0.443 207 N N 3.484 122.118 118.700 -0.109 0.000 2.424 207 N HA 0.288 5.028 4.740 -0.001 0.000 0.271 207 N C -0.646 174.839 175.510 -0.042 0.000 0.985 207 N CA -0.358 52.649 53.050 -0.071 0.000 0.921 207 N CB 1.467 39.915 38.487 -0.064 0.000 1.149 207 N HN 0.773 nan 8.380 nan 0.000 0.492 208 H N 2.515 121.493 119.070 -0.154 0.000 2.530 208 H HA 0.167 4.722 4.556 -0.001 0.000 0.246 208 H C 0.415 175.686 175.328 -0.095 0.000 1.346 208 H CA -0.301 55.649 56.048 -0.162 0.000 1.424 208 H CB 0.576 30.225 29.762 -0.187 0.000 1.445 208 H HN 0.461 nan 8.280 nan 0.000 0.511 209 K N 2.157 122.433 120.400 -0.206 0.000 2.103 209 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 209 K C -0.998 175.429 176.600 -0.288 0.000 1.048 209 K CA 1.161 57.332 56.287 -0.194 0.000 0.930 209 K CB -0.481 31.943 32.500 -0.126 0.000 0.716 209 K HN 0.460 nan 8.250 nan 0.000 0.444 210 P HA -0.160 nan 4.420 nan 0.000 0.218 210 P C 0.854 177.954 177.300 -0.334 0.000 1.146 210 P CA 1.443 64.293 63.100 -0.416 0.000 0.813 210 P CB 0.084 31.479 31.700 -0.508 0.000 0.778 211 S N -3.173 112.292 115.700 -0.392 0.000 2.568 211 S HA 0.173 4.642 4.470 -0.001 0.000 0.232 211 S C 0.475 175.051 174.600 -0.040 0.000 0.975 211 S CA -0.432 57.725 58.200 -0.072 0.000 0.949 211 S CB -0.934 62.369 63.200 0.171 0.000 0.829 211 S HN -0.070 nan 8.310 nan 0.000 0.479 212 N N 1.091 119.740 118.700 -0.085 0.000 2.735 212 N HA -0.117 4.623 4.740 -0.001 0.000 0.248 212 N C -1.030 174.465 175.510 -0.026 0.000 1.083 212 N CA 1.415 54.435 53.050 -0.050 0.000 0.703 212 N CB -1.919 36.550 38.487 -0.030 0.000 1.005 212 N HN 0.609 nan 8.380 nan 0.000 0.550 213 T N 0.232 114.776 114.554 -0.017 0.000 2.861 213 T HA 0.486 4.836 4.350 -0.001 0.000 0.287 213 T C 0.088 174.780 174.700 -0.013 0.000 1.003 213 T CA -0.684 61.418 62.100 0.003 0.000 0.977 213 T CB 2.833 71.728 68.868 0.045 0.000 0.996 213 T HN 0.144 nan 8.240 nan 0.000 0.448 214 K N 2.372 122.755 120.400 -0.028 0.000 2.397 214 K HA 0.689 5.008 4.320 -0.001 0.000 0.253 214 K C -1.642 174.925 176.600 -0.056 0.000 0.932 214 K CA -0.664 55.596 56.287 -0.046 0.000 0.795 214 K CB 1.458 33.931 32.500 -0.046 0.000 1.159 214 K HN 0.378 nan 8.250 nan 0.000 0.424 215 V N 3.440 123.306 119.914 -0.079 0.000 2.487 215 V HA 0.281 4.400 4.120 -0.001 0.000 0.298 215 V C -1.014 175.015 176.094 -0.108 0.000 1.028 215 V CA -0.927 61.320 62.300 -0.089 0.000 0.860 215 V CB 1.758 33.517 31.823 -0.108 0.000 0.991 215 V HN 0.776 nan 8.190 nan 0.000 0.427 216 D N 3.675 124.021 120.400 -0.090 0.000 2.233 216 D HA 0.520 5.159 4.640 -0.001 0.000 0.240 216 D C -0.291 175.959 176.300 -0.084 0.000 1.074 216 D CA -0.458 53.483 54.000 -0.099 0.000 0.838 216 D CB 1.976 42.736 40.800 -0.068 0.000 1.124 216 D HN 0.419 nan 8.370 nan 0.000 0.475 217 K N 1.753 122.092 120.400 -0.102 0.000 2.450 217 K HA 0.242 4.561 4.320 -0.001 0.000 0.257 217 K C -0.725 175.869 176.600 -0.010 0.000 0.953 217 K CA -0.781 55.473 56.287 -0.055 0.000 0.844 217 K CB 1.013 33.471 32.500 -0.070 0.000 1.103 217 K HN 0.132 nan 8.250 nan 0.000 0.429 218 K N 3.510 123.931 120.400 0.036 0.000 2.339 218 K HA 0.262 4.582 4.320 -0.001 0.000 0.286 218 K C -1.020 175.661 176.600 0.135 0.000 1.050 218 K CA -0.528 55.815 56.287 0.092 0.000 0.956 218 K CB 0.677 33.219 32.500 0.070 0.000 0.990 218 K HN 0.386 nan 8.250 nan 0.000 0.475 219 V N 5.641 125.687 119.914 0.220 0.000 2.384 219 V HA 0.275 4.394 4.120 -0.001 0.000 0.287 219 V C -0.394 175.828 176.094 0.214 0.000 1.020 219 V CA -0.562 61.876 62.300 0.230 0.000 0.850 219 V CB 1.055 33.074 31.823 0.326 0.000 0.987 219 V HN 0.969 nan 8.190 nan 0.000 0.436 220 E N 5.157 125.450 120.200 0.155 0.000 2.392 220 E HA 0.673 5.023 4.350 -0.001 0.000 0.269 220 E C -3.077 173.584 176.600 0.102 0.000 0.924 220 E CA -2.580 53.899 56.400 0.132 0.000 0.784 220 E CB 1.955 31.717 29.700 0.103 0.000 1.292 220 E HN 0.330 nan 8.360 nan 0.000 0.447 221 P HA -0.046 nan 4.420 nan 0.000 0.266 221 P C -0.434 176.900 177.300 0.056 0.000 1.195 221 P CA 0.035 63.173 63.100 0.064 0.000 0.768 221 P CB 0.715 32.448 31.700 0.055 0.000 0.838 222 K N 0.419 120.848 120.400 0.048 0.000 2.167 222 K HA 0.285 4.605 4.320 -0.001 0.000 0.214 222 K C 0.781 177.401 176.600 0.033 0.000 1.024 222 K CA 0.232 56.544 56.287 0.042 0.000 0.951 222 K CB -0.250 32.274 32.500 0.040 0.000 0.907 222 K HN 0.267 nan 8.250 nan 0.000 0.459 223 S N -1.593 114.124 115.700 0.027 0.000 1.593 223 S HA 0.065 4.535 4.470 -0.001 0.000 0.118 223 S C -0.771 173.839 174.600 0.017 0.000 0.520 223 S CA -0.025 58.188 58.200 0.021 0.000 1.569 223 S CB -0.253 62.958 63.200 0.019 0.000 0.834 223 S HN 0.474 nan 8.310 nan 0.000 0.260 224 C N 0.000 119.310 119.300 0.016 0.000 2.653 224 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 224 C CA 0.000 59.026 59.018 0.012 0.000 1.963 224 C CB 0.000 27.745 27.740 0.009 0.000 2.134 224 C HN 0.000 nan 8.230 nan 0.000 0.568