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 1b7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFGIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 2 V N 4.920 124.819 119.914 -0.024 0.000 2.311 2 V HA 0.408 4.530 4.120 0.004 0.000 0.275 2 V C -0.322 175.793 176.094 0.035 0.000 1.022 2 V CA -0.562 61.776 62.300 0.063 0.000 0.830 2 V CB 0.204 32.053 31.823 0.044 0.000 1.012 2 V HN 0.579 nan 8.190 nan 0.000 0.452 3 F N 2.467 122.420 119.950 0.004 0.000 2.459 3 F HA 0.262 4.791 4.527 0.003 0.000 0.346 3 F C 1.126 176.896 175.800 -0.049 0.000 1.128 3 F CA 0.105 58.073 58.000 -0.054 0.000 1.268 3 F CB 0.719 39.633 39.000 -0.143 0.000 1.161 3 F HN 0.457 nan 8.300 nan 0.000 0.583 4 E N 1.592 121.850 120.200 0.097 0.000 2.313 4 E HA 0.183 4.535 4.350 0.004 0.000 0.272 4 E C 0.960 177.533 176.600 -0.045 0.000 1.038 4 E CA -0.545 55.882 56.400 0.045 0.000 0.863 4 E CB 1.228 30.937 29.700 0.015 0.000 1.060 4 E HN 0.522 nan 8.360 nan 0.000 0.402 5 R N 1.729 122.183 120.500 -0.076 0.000 2.143 5 R HA -0.255 4.087 4.340 0.004 0.000 0.239 5 R C 1.672 177.883 176.300 -0.149 0.000 1.126 5 R CA 2.454 58.433 56.100 -0.202 0.000 0.927 5 R CB -0.524 29.787 30.300 0.017 0.000 0.860 5 R HN 0.686 nan 8.270 nan 0.000 0.433 6 c N 0.438 119.009 118.600 -0.047 0.000 2.432 6 c HA -0.022 4.550 4.570 0.004 0.000 0.280 6 c C 2.514 176.595 174.090 -0.015 0.000 1.353 6 c CA 0.638 56.953 56.329 -0.024 0.000 1.766 6 c CB -0.891 41.619 42.510 -0.001 0.000 1.924 6 c HN 0.660 nan 8.230 nan 0.000 0.509 7 E N 0.814 121.019 120.200 0.008 0.000 2.051 7 E HA -0.231 4.121 4.350 0.004 0.000 0.192 7 E C 2.069 178.728 176.600 0.098 0.000 0.991 7 E CA 1.114 57.555 56.400 0.068 0.000 0.799 7 E CB -0.191 29.566 29.700 0.094 0.000 0.748 7 E HN 0.504 nan 8.360 nan 0.000 0.449 8 L N 0.945 122.184 121.223 0.027 0.000 2.056 8 L HA -0.056 4.287 4.340 0.004 0.000 0.207 8 L C 2.288 179.041 176.870 -0.196 0.000 1.078 8 L CA 2.098 56.794 54.840 -0.240 0.000 0.749 8 L CB -0.720 40.995 42.059 -0.573 0.000 0.901 8 L HN 0.192 nan 8.230 nan 0.000 0.433 9 A N -0.283 122.458 122.820 -0.131 0.000 1.883 9 A HA -0.240 4.082 4.320 0.004 0.000 0.217 9 A C 2.442 180.005 177.584 -0.035 0.000 1.186 9 A CA 1.953 53.953 52.037 -0.062 0.000 0.624 9 A CB -0.582 18.406 19.000 -0.020 0.000 0.822 9 A HN 0.500 nan 8.150 nan 0.000 0.444 10 R N -1.107 119.381 120.500 -0.021 0.000 2.096 10 R HA -0.081 4.261 4.340 0.004 0.000 0.235 10 R C 2.275 178.566 176.300 -0.014 0.000 1.127 10 R CA 1.727 57.823 56.100 -0.006 0.000 0.968 10 R CB -0.665 29.639 30.300 0.007 0.000 0.861 10 R HN 0.561 nan 8.270 nan 0.000 0.440 11 T N 1.661 116.203 114.554 -0.020 0.000 2.708 11 T HA -0.073 4.279 4.350 0.004 0.000 0.266 11 T C 1.889 176.544 174.700 -0.075 0.000 1.037 11 T CA 1.001 63.085 62.100 -0.027 0.000 1.146 11 T CB -0.133 68.733 68.868 -0.003 0.000 0.865 11 T HN 0.132 nan 8.240 nan 0.000 0.435 12 L N 0.651 121.806 121.223 -0.112 0.000 2.083 12 L HA -0.096 4.247 4.340 0.004 0.000 0.209 12 L C 2.667 179.476 176.870 -0.101 0.000 1.083 12 L CA 1.343 56.104 54.840 -0.132 0.000 0.752 12 L CB -0.486 41.498 42.059 -0.126 0.000 0.899 12 L HN 0.240 nan 8.230 nan 0.000 0.433 13 K N 0.554 120.924 120.400 -0.050 0.000 2.057 13 K HA -0.212 4.110 4.320 0.004 0.000 0.206 13 K C 2.329 178.912 176.600 -0.028 0.000 1.050 13 K CA 1.211 57.485 56.287 -0.022 0.000 0.935 13 K CB -0.012 32.489 32.500 0.003 0.000 0.715 13 K HN 0.055 nan 8.250 nan 0.000 0.439 14 R N 0.397 120.879 120.500 -0.029 0.000 2.120 14 R HA -0.028 4.314 4.340 0.004 0.000 0.234 14 R C 1.636 177.913 176.300 -0.039 0.000 1.123 14 R CA 1.096 57.182 56.100 -0.024 0.000 0.975 14 R CB -0.072 30.219 30.300 -0.015 0.000 0.866 14 R HN 0.230 nan 8.270 nan 0.000 0.446 15 L N -0.104 121.078 121.223 -0.068 0.000 2.627 15 L HA 0.195 4.538 4.340 0.004 0.000 0.233 15 L C 0.868 177.666 176.870 -0.120 0.000 1.144 15 L CA 0.442 55.224 54.840 -0.097 0.000 0.892 15 L CB 0.270 42.252 42.059 -0.129 0.000 1.039 15 L HN 0.525 nan 8.230 nan 0.000 0.442 16 G N -0.374 108.377 108.800 -0.081 0.000 2.160 16 G HA2 -0.277 3.685 3.960 0.004 0.000 0.244 16 G HA3 -0.277 3.685 3.960 0.004 0.000 0.244 16 G C 0.753 175.614 174.900 -0.065 0.000 1.022 16 G CA 0.182 45.255 45.100 -0.046 0.000 0.741 16 G HN 0.162 nan 8.290 nan 0.000 0.508 17 M N -0.025 119.486 119.600 -0.149 0.000 2.514 17 M HA 0.136 4.618 4.480 0.004 0.000 0.258 17 M C 0.884 177.239 176.300 0.090 0.000 1.119 17 M CA 0.235 55.390 55.300 -0.241 0.000 1.111 17 M CB -0.445 31.761 32.600 -0.656 0.000 1.390 17 M HN 0.267 nan 8.290 nan 0.000 0.475 18 D N 1.189 121.653 120.400 0.108 0.000 2.349 18 D HA 0.309 4.951 4.640 0.004 0.000 0.266 18 D C 1.179 177.588 176.300 0.181 0.000 1.293 18 D CA 1.329 55.432 54.000 0.172 0.000 0.926 18 D CB 0.085 40.950 40.800 0.107 0.000 1.090 18 D HN 0.566 nan 8.370 nan 0.000 0.502 19 G N 3.589 112.525 108.800 0.227 0.000 2.157 19 G HA2 -0.329 3.633 3.960 0.004 0.000 0.248 19 G HA3 -0.329 3.633 3.960 0.004 0.000 0.248 19 G C 0.261 175.259 174.900 0.164 0.000 0.979 19 G CA 0.057 45.249 45.100 0.154 0.000 0.650 19 G HN 0.587 nan 8.290 nan 0.000 0.529 20 Y N 2.751 123.159 120.300 0.179 0.000 2.677 20 Y HA 0.335 4.888 4.550 0.004 0.000 0.335 20 Y C 1.480 177.464 175.900 0.140 0.000 1.162 20 Y CA 0.575 58.764 58.100 0.149 0.000 1.483 20 Y CB 0.289 38.839 38.460 0.150 0.000 1.209 20 Y HN 0.348 nan 8.280 nan 0.000 0.528 21 R N 3.936 124.214 120.500 -0.369 0.000 3.525 21 R HA -0.202 4.140 4.340 0.004 0.000 0.276 21 R C 0.968 177.210 176.300 -0.097 0.000 1.116 21 R CA 0.921 56.878 56.100 -0.238 0.000 0.745 21 R CB -2.287 27.905 30.300 -0.179 0.000 1.185 21 R HN 1.417 nan 8.270 nan 0.000 0.454 22 G N -0.431 108.333 108.800 -0.061 0.000 2.148 22 G HA2 -0.324 3.638 3.960 0.004 0.000 0.254 22 G HA3 -0.324 3.638 3.960 0.004 0.000 0.254 22 G C 0.235 175.111 174.900 -0.040 0.000 0.981 22 G CA 0.390 45.467 45.100 -0.040 0.000 0.670 22 G HN 0.433 nan 8.290 nan 0.000 0.528 23 I N 2.390 122.950 120.570 -0.016 0.000 2.312 23 I HA 0.389 4.562 4.170 0.004 0.000 0.290 23 I C 1.124 177.251 176.117 0.017 0.000 1.008 23 I CA -0.341 60.877 61.300 -0.136 0.000 1.226 23 I CB 1.500 39.233 38.000 -0.444 0.000 1.371 23 I HN 0.306 nan 8.210 nan 0.000 0.468 24 S N 5.465 121.167 115.700 0.004 0.000 2.584 24 S HA 0.090 4.562 4.470 0.004 0.000 0.270 24 S C 0.971 175.688 174.600 0.194 0.000 1.346 24 S CA -0.651 57.612 58.200 0.105 0.000 1.018 24 S CB 1.238 64.490 63.200 0.086 0.000 0.899 24 S HN 0.621 nan 8.310 nan 0.000 0.542 25 L N 2.387 123.763 121.223 0.255 0.000 2.079 25 L HA 0.001 4.343 4.340 0.004 0.000 0.210 25 L C 2.621 179.642 176.870 0.252 0.000 1.081 25 L CA 2.373 57.400 54.840 0.312 0.000 0.752 25 L CB -1.535 40.636 42.059 0.186 0.000 0.896 25 L HN 0.964 nan 8.230 nan 0.000 0.433 26 A N -0.622 122.309 122.820 0.186 0.000 1.940 26 A HA -0.239 4.083 4.320 0.004 0.000 0.219 26 A C 2.136 179.814 177.584 0.157 0.000 1.176 26 A CA 1.966 54.118 52.037 0.193 0.000 0.631 26 A CB -0.761 18.356 19.000 0.195 0.000 0.814 26 A HN 0.643 nan 8.150 nan 0.000 0.446 27 N N -1.246 117.522 118.700 0.113 0.000 2.188 27 N HA -0.163 4.580 4.740 0.004 0.000 0.184 27 N C 1.614 177.126 175.510 0.003 0.000 1.018 27 N CA 1.348 54.451 53.050 0.089 0.000 0.858 27 N CB -0.339 38.164 38.487 0.026 0.000 0.989 27 N HN 0.781 nan 8.380 nan 0.000 0.426 28 W N 1.193 122.509 121.300 0.028 0.000 2.388 28 W HA 0.020 4.682 4.660 0.003 0.000 0.294 28 W C 2.421 178.970 176.519 0.050 0.000 1.212 28 W CA 0.157 57.496 57.345 -0.010 0.000 1.271 28 W CB -0.121 29.324 29.460 -0.024 0.000 1.126 28 W HN -0.008 nan 8.180 nan 0.000 0.535 29 M N -0.820 118.920 119.600 0.235 0.000 2.117 29 M HA -0.199 4.283 4.480 0.004 0.000 0.262 29 M C 2.213 178.451 176.300 -0.104 0.000 1.065 29 M CA 1.242 56.610 55.300 0.113 0.000 1.114 29 M CB -1.952 30.722 32.600 0.123 0.000 1.361 29 M HN 0.194 nan 8.290 nan 0.000 0.408 30 c N 0.615 118.987 118.600 -0.381 0.000 2.429 30 c HA -0.165 4.407 4.570 0.004 0.000 0.277 30 c C 2.826 176.864 174.090 -0.086 0.000 1.262 30 c CA 0.874 56.807 56.329 -0.661 0.000 1.733 30 c CB -1.252 40.998 42.510 -0.433 0.000 2.010 30 c HN 0.519 nan 8.230 nan 0.000 0.483 31 L N 1.998 123.258 121.223 0.062 0.000 1.994 31 L HA 0.040 4.382 4.340 0.004 0.000 0.208 31 L C 2.689 179.590 176.870 0.052 0.000 1.071 31 L CA 2.673 57.558 54.840 0.076 0.000 0.745 31 L CB -1.028 40.980 42.059 -0.083 0.000 0.892 31 L HN 0.349 nan 8.230 nan 0.000 0.431 32 A N -0.483 122.401 122.820 0.107 0.000 1.940 32 A HA -0.286 4.037 4.320 0.004 0.000 0.219 32 A C 2.328 179.838 177.584 -0.124 0.000 1.176 32 A CA 2.081 54.121 52.037 0.005 0.000 0.631 32 A CB -0.675 18.324 19.000 -0.001 0.000 0.814 32 A HN 0.508 nan 8.150 nan 0.000 0.446 33 K N -0.787 119.456 120.400 -0.262 0.000 2.009 33 K HA -0.184 4.138 4.320 0.004 0.000 0.210 33 K C 1.551 177.763 176.600 -0.647 0.000 1.049 33 K CA 2.039 57.847 56.287 -0.799 0.000 0.929 33 K CB -0.619 31.390 32.500 -0.818 0.000 0.714 33 K HN 0.638 nan 8.250 nan 0.000 0.440 34 W N 0.870 122.072 121.300 -0.163 0.000 2.584 34 W HA 0.082 4.742 4.660 0.001 0.000 0.264 34 W C 1.967 178.452 176.519 -0.057 0.000 1.264 34 W CA 0.044 57.333 57.345 -0.092 0.000 1.306 34 W CB 0.299 29.723 29.460 -0.061 0.000 1.110 34 W HN 0.110 nan 8.180 nan 0.000 0.606 35 E N -0.398 119.864 120.200 0.102 0.000 2.122 35 E HA -0.072 4.280 4.350 0.004 0.000 0.190 35 E C 1.912 178.536 176.600 0.039 0.000 0.977 35 E CA 1.650 58.105 56.400 0.092 0.000 0.820 35 E CB -0.212 29.527 29.700 0.066 0.000 0.770 35 E HN 0.309 nan 8.360 nan 0.000 0.462 36 S N -2.436 113.236 115.700 -0.046 0.000 2.744 36 S HA 0.309 4.781 4.470 0.004 0.000 0.265 36 S C 1.295 175.825 174.600 -0.117 0.000 1.065 36 S CA 0.440 58.609 58.200 -0.053 0.000 1.191 36 S CB 0.990 64.168 63.200 -0.037 0.000 1.150 36 S HN 0.215 nan 8.310 nan 0.000 0.646 37 G N 1.486 110.124 108.800 -0.271 0.000 2.198 37 G HA2 -0.318 3.644 3.960 0.004 0.000 0.257 37 G HA3 -0.318 3.644 3.960 0.004 0.000 0.257 37 G C 0.271 175.006 174.900 -0.275 0.000 1.042 37 G CA 0.047 44.904 45.100 -0.406 0.000 0.791 37 G HN 1.015 nan 8.290 nan 0.000 0.502 38 Y N -3.027 117.209 120.300 -0.108 0.000 4.177 38 Y HA -0.256 4.297 4.550 0.005 0.000 0.227 38 Y C 1.008 176.916 175.900 0.014 0.000 1.154 38 Y CA 0.417 58.469 58.100 -0.080 0.000 1.887 38 Y CB -1.685 36.764 38.460 -0.018 0.000 1.594 38 Y HN 0.564 nan 8.280 nan 0.000 0.668 39 N N 1.294 120.054 118.700 0.098 0.000 2.437 39 N HA 0.176 4.918 4.740 0.004 0.000 0.259 39 N C 0.894 176.446 175.510 0.070 0.000 0.983 39 N CA 0.333 53.437 53.050 0.090 0.000 0.937 39 N CB 1.307 39.820 38.487 0.043 0.000 1.122 39 N HN 0.224 nan 8.380 nan 0.000 0.499 40 T N 1.272 115.890 114.554 0.107 0.000 2.962 40 T HA -0.156 4.196 4.350 0.004 0.000 0.270 40 T C 1.265 176.013 174.700 0.080 0.000 1.088 40 T CA 0.973 63.123 62.100 0.085 0.000 1.127 40 T CB -0.083 68.862 68.868 0.129 0.000 0.883 40 T HN 0.656 nan 8.240 nan 0.000 0.493 41 R N 1.387 121.931 120.500 0.073 0.000 2.388 41 R HA 0.661 5.003 4.340 0.004 0.000 0.247 41 R C 0.680 177.025 176.300 0.074 0.000 0.931 41 R CA 0.013 56.159 56.100 0.077 0.000 1.082 41 R CB -0.397 29.939 30.300 0.060 0.000 1.135 41 R HN 0.318 nan 8.270 nan 0.000 0.525 42 A N 1.145 124.004 122.820 0.064 0.000 2.462 42 A HA 0.423 4.745 4.320 0.004 0.000 0.243 42 A C 0.078 177.690 177.584 0.047 0.000 1.076 42 A CA 0.364 52.429 52.037 0.048 0.000 0.773 42 A CB 0.188 19.209 19.000 0.035 0.000 1.010 42 A HN 0.536 nan 8.150 nan 0.000 0.493 43 T N -0.348 114.211 114.554 0.008 0.000 2.933 43 T HA 0.577 4.930 4.350 0.004 0.000 0.305 43 T C -0.995 173.679 174.700 -0.043 0.000 1.092 43 T CA -0.850 61.207 62.100 -0.073 0.000 1.008 43 T CB 1.429 70.218 68.868 -0.132 0.000 1.102 43 T HN 0.642 nan 8.240 nan 0.000 0.469 44 N N 1.424 120.089 118.700 -0.057 0.000 2.504 44 N HA 0.320 5.062 4.740 0.004 0.000 0.280 44 N C -1.653 173.873 175.510 0.028 0.000 1.052 44 N CA -0.736 52.320 53.050 0.010 0.000 0.887 44 N CB 1.113 39.621 38.487 0.036 0.000 1.323 44 N HN 0.803 nan 8.380 nan 0.000 0.509 45 Y N 3.289 123.550 120.300 -0.065 0.000 2.359 45 Y HA 0.352 4.904 4.550 0.002 0.000 0.334 45 Y C -0.378 175.513 175.900 -0.015 0.000 1.058 45 Y CA -0.417 57.653 58.100 -0.051 0.000 1.244 45 Y CB 0.613 39.050 38.460 -0.038 0.000 1.187 45 Y HN 0.464 nan 8.280 nan 0.000 0.510 46 N N 6.122 124.450 118.700 -0.621 0.000 2.589 46 N HA 0.184 4.927 4.740 0.004 0.000 0.232 46 N C 0.423 175.427 175.510 -0.843 0.000 1.015 46 N CA 0.253 53.000 53.050 -0.506 0.000 0.931 46 N CB 1.687 40.030 38.487 -0.239 0.000 1.150 46 N HN 0.885 nan 8.380 nan 0.000 0.512 47 A N 2.006 124.377 122.820 -0.748 0.000 2.024 47 A HA -0.095 4.227 4.320 0.004 0.000 0.220 47 A C 2.099 179.544 177.584 -0.231 0.000 1.164 47 A CA 1.864 53.611 52.037 -0.484 0.000 0.643 47 A CB -0.602 18.338 19.000 -0.100 0.000 0.806 47 A HN 0.609 nan 8.150 nan 0.000 0.451 48 G N 0.555 109.242 108.800 -0.189 0.000 2.446 48 G HA2 -0.245 3.717 3.960 0.004 0.000 0.217 48 G HA3 -0.245 3.717 3.960 0.004 0.000 0.217 48 G C 0.999 175.849 174.900 -0.084 0.000 1.168 48 G CA 1.469 46.509 45.100 -0.100 0.000 0.771 48 G HN 0.720 nan 8.290 nan 0.000 0.551 49 D N -1.959 118.374 120.400 -0.112 0.000 2.540 49 D HA 0.084 4.726 4.640 0.004 0.000 0.229 49 D C 0.983 177.243 176.300 -0.067 0.000 1.250 49 D CA -0.530 53.427 54.000 -0.072 0.000 0.817 49 D CB -0.303 40.463 40.800 -0.056 0.000 1.060 49 D HN 0.303 nan 8.370 nan 0.000 0.508 50 R N -0.092 120.345 120.500 -0.106 0.000 3.875 50 R HA -0.154 4.188 4.340 0.004 0.000 0.321 50 R C -0.044 176.311 176.300 0.093 0.000 1.196 50 R CA 1.042 57.159 56.100 0.029 0.000 0.868 50 R CB -2.770 27.604 30.300 0.123 0.000 1.333 50 R HN 0.514 nan 8.270 nan 0.000 0.522 51 S N -0.966 114.716 115.700 -0.028 0.000 2.722 51 S HA 0.703 5.175 4.470 0.004 0.000 0.292 51 S C 0.152 174.794 174.600 0.070 0.000 1.135 51 S CA -0.544 57.681 58.200 0.041 0.000 1.003 51 S CB 2.650 65.844 63.200 -0.010 0.000 1.067 51 S HN 0.102 nan 8.310 nan 0.000 0.546 52 T N 1.492 116.121 114.554 0.126 0.000 2.893 52 T HA 0.454 4.806 4.350 0.004 0.000 0.293 52 T C -1.695 172.987 174.700 -0.029 0.000 1.027 52 T CA -0.714 61.384 62.100 -0.004 0.000 0.988 52 T CB 1.365 70.114 68.868 -0.200 0.000 1.043 52 T HN 0.621 nan 8.240 nan 0.000 0.461 53 D N 2.036 122.395 120.400 -0.068 0.000 2.249 53 D HA 0.336 4.978 4.640 0.004 0.000 0.246 53 D C -0.829 175.456 176.300 -0.025 0.000 1.114 53 D CA 0.062 54.116 54.000 0.091 0.000 0.854 53 D CB 0.998 41.882 40.800 0.140 0.000 1.132 53 D HN 0.441 nan 8.370 nan 0.000 0.461 54 Y N 0.487 120.904 120.300 0.196 0.000 2.393 54 Y HA 0.486 5.039 4.550 0.005 0.000 0.341 54 Y C 1.238 177.232 175.900 0.156 0.000 0.988 54 Y CA -0.329 57.867 58.100 0.160 0.000 1.078 54 Y CB 2.098 40.645 38.460 0.146 0.000 1.203 54 Y HN 0.636 nan 8.280 nan 0.000 0.453 55 G N 2.015 110.973 108.800 0.263 0.000 2.693 55 G HA2 -0.312 3.650 3.960 0.004 0.000 0.226 55 G HA3 -0.312 3.650 3.960 0.004 0.000 0.226 55 G C 0.633 175.575 174.900 0.070 0.000 1.354 55 G CA -0.011 45.185 45.100 0.160 0.000 0.873 55 G HN 0.853 nan 8.290 nan 0.000 0.562 56 I N -0.578 119.958 120.570 -0.058 0.000 2.335 56 I HA -0.007 4.166 4.170 0.004 0.000 0.251 56 I C 1.997 177.903 176.117 -0.352 0.000 1.129 56 I CA 1.816 62.955 61.300 -0.268 0.000 1.402 56 I CB -0.146 37.552 38.000 -0.503 0.000 1.069 56 I HN 0.400 nan 8.210 nan 0.000 0.424 57 F N 0.383 120.356 119.950 0.039 0.000 2.664 57 F HA 0.338 4.867 4.527 0.004 0.000 0.303 57 F C 1.482 177.368 175.800 0.143 0.000 1.092 57 F CA 0.194 58.187 58.000 -0.013 0.000 1.305 57 F CB 0.311 39.306 39.000 -0.009 0.000 1.054 57 F HN 0.083 nan 8.300 nan 0.000 0.565 58 G N 2.414 111.412 108.800 0.331 0.000 2.350 58 G HA2 -0.322 3.640 3.960 0.004 0.000 0.298 58 G HA3 -0.322 3.640 3.960 0.004 0.000 0.298 58 G C 0.018 175.248 174.900 0.549 0.000 1.037 58 G CA -0.228 45.097 45.100 0.375 0.000 1.074 58 G HN 0.379 nan 8.290 nan 0.000 0.511 59 I N 0.634 121.518 120.570 0.523 0.000 2.471 59 I HA 0.060 4.232 4.170 0.004 0.000 0.286 59 I C 1.021 177.435 176.117 0.494 0.000 1.079 59 I CA -0.341 61.255 61.300 0.495 0.000 1.398 59 I CB 0.652 38.891 38.000 0.398 0.000 1.403 59 I HN 0.291 nan 8.210 nan 0.000 0.530 60 N N 4.183 123.195 118.700 0.519 0.000 2.488 60 N HA -0.004 4.739 4.740 0.004 0.000 0.274 60 N C 1.086 176.827 175.510 0.385 0.000 1.111 60 N CA -0.060 53.255 53.050 0.442 0.000 0.974 60 N CB 1.232 39.945 38.487 0.377 0.000 1.089 60 N HN 0.715 nan 8.380 nan 0.000 0.465 61 S N 3.539 119.422 115.700 0.304 0.000 2.474 61 S HA -0.125 4.347 4.470 0.004 0.000 0.235 61 S C 1.731 176.315 174.600 -0.027 0.000 0.997 61 S CA 0.481 58.798 58.200 0.197 0.000 0.949 61 S CB -0.041 63.346 63.200 0.311 0.000 0.766 61 S HN 0.712 nan 8.310 nan 0.000 0.517 62 R N -0.164 120.228 120.500 -0.181 0.000 2.148 62 R HA -0.021 4.321 4.340 0.004 0.000 0.227 62 R C 0.968 176.779 176.300 -0.816 0.000 1.103 62 R CA 1.478 57.255 56.100 -0.538 0.000 0.983 62 R CB -0.099 29.735 30.300 -0.775 0.000 0.874 62 R HN 0.653 nan 8.270 nan 0.000 0.451 63 Y N -3.786 116.286 120.300 -0.381 0.000 2.494 63 Y HA 0.160 4.712 4.550 0.003 0.000 0.271 63 Y C 1.065 176.439 175.900 -0.875 0.000 1.113 63 Y CA -0.636 56.991 58.100 -0.788 0.000 1.240 63 Y CB 0.117 37.761 38.460 -1.360 0.000 1.268 63 Y HN -0.000 nan 8.280 nan 0.000 0.510 64 W N 0.069 121.441 121.300 0.121 0.000 2.735 64 W HA 0.303 4.965 4.660 0.003 0.000 0.264 64 W C 0.534 177.060 176.519 0.011 0.000 1.233 64 W CA -0.078 57.298 57.345 0.052 0.000 1.408 64 W CB 0.255 29.753 29.460 0.063 0.000 1.038 64 W HN -0.000 nan 8.180 nan 0.000 0.603 65 c N -0.488 118.214 118.600 0.171 0.000 3.080 65 c HA 0.679 5.251 4.570 0.004 0.000 0.307 65 c C -0.635 173.460 174.090 0.008 0.000 1.311 65 c CA -1.328 55.043 56.329 0.070 0.000 1.533 65 c CB 1.031 43.559 42.510 0.030 0.000 1.970 65 c HN 0.159 nan 8.230 nan 0.000 0.467 66 N N 0.820 119.508 118.700 -0.019 0.000 2.408 66 N HA 0.494 5.236 4.740 0.004 0.000 0.280 66 N C -0.029 175.449 175.510 -0.053 0.000 1.002 66 N CA -0.106 52.930 53.050 -0.023 0.000 0.907 66 N CB 1.136 39.621 38.487 -0.004 0.000 1.161 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 1.971 122.359 120.400 -0.021 0.000 2.500 67 D HA 0.193 4.835 4.640 0.004 0.000 0.217 67 D C 1.155 177.472 176.300 0.028 0.000 1.159 67 D CA 0.260 54.258 54.000 -0.002 0.000 0.828 67 D CB -0.380 40.465 40.800 0.075 0.000 1.039 67 D HN 0.693 nan 8.370 nan 0.000 0.512 68 G N 2.045 110.855 108.800 0.017 0.000 2.270 68 G HA2 -0.449 3.514 3.960 0.004 0.000 0.268 68 G HA3 -0.449 3.514 3.960 0.004 0.000 0.268 68 G C 1.012 175.926 174.900 0.024 0.000 0.982 68 G CA 1.116 46.226 45.100 0.016 0.000 0.628 68 G HN 0.637 nan 8.290 nan 0.000 0.544 69 K N -0.520 119.905 120.400 0.043 0.000 2.374 69 K HA 0.356 4.678 4.320 0.004 0.000 0.202 69 K C 0.199 176.833 176.600 0.056 0.000 1.040 69 K CA 0.454 56.769 56.287 0.046 0.000 1.085 69 K CB 0.437 32.967 32.500 0.051 0.000 0.873 69 K HN 0.185 nan 8.250 nan 0.000 0.539 70 T N 4.146 118.731 114.554 0.051 0.000 2.743 70 T HA 0.277 4.630 4.350 0.004 0.000 0.293 70 T C -2.555 172.140 174.700 -0.008 0.000 0.945 70 T CA -1.424 60.696 62.100 0.034 0.000 1.030 70 T CB 1.260 70.141 68.868 0.023 0.000 0.912 70 T HN 0.035 nan 8.240 nan 0.000 0.483 71 P HA 0.238 nan 4.420 nan 0.000 0.268 71 P C 0.950 178.215 177.300 -0.059 0.000 1.204 71 P CA 0.292 63.377 63.100 -0.026 0.000 0.768 71 P CB 0.300 31.991 31.700 -0.015 0.000 0.842 72 G N 1.903 110.670 108.800 -0.054 0.000 2.390 72 G HA2 -0.084 3.878 3.960 0.004 0.000 0.299 72 G HA3 -0.084 3.878 3.960 0.004 0.000 0.299 72 G C 0.393 175.223 174.900 -0.118 0.000 1.002 72 G CA 0.191 45.249 45.100 -0.070 0.000 0.979 72 G HN 0.820 nan 8.290 nan 0.000 0.513 73 A N -1.338 121.409 122.820 -0.121 0.000 2.282 73 A HA 0.972 5.295 4.320 0.004 0.000 0.319 73 A C 0.604 178.107 177.584 -0.135 0.000 1.121 73 A CA 0.056 51.985 52.037 -0.181 0.000 0.836 73 A CB 1.713 20.618 19.000 -0.158 0.000 1.146 73 A HN 1.800 nan 8.150 nan 0.000 0.494 74 V N -1.239 118.572 119.914 -0.171 0.000 3.181 74 V HA 0.791 4.913 4.120 0.004 0.000 0.314 74 V C -0.406 175.625 176.094 -0.105 0.000 1.173 74 V CA -0.810 61.424 62.300 -0.110 0.000 1.052 74 V CB 1.997 33.761 31.823 -0.098 0.000 1.123 74 V HN 0.861 nan 8.190 nan 0.000 0.454 75 N N -0.137 118.530 118.700 -0.055 0.000 2.726 75 N HA 0.505 5.247 4.740 0.004 0.000 0.253 75 N C 0.433 175.907 175.510 -0.059 0.000 1.530 75 N CA 0.225 53.263 53.050 -0.021 0.000 0.772 75 N CB 0.991 39.501 38.487 0.037 0.000 1.220 75 N HN 1.023 nan 8.380 nan 0.000 0.508 76 A N 0.171 122.924 122.820 -0.113 0.000 2.070 76 A HA -0.073 4.250 4.320 0.004 0.000 0.220 76 A C 1.802 179.202 177.584 -0.306 0.000 1.159 76 A CA 1.116 53.058 52.037 -0.158 0.000 0.656 76 A CB -0.443 18.520 19.000 -0.062 0.000 0.800 76 A HN 0.647 nan 8.150 nan 0.000 0.453 77 c N -1.731 116.810 118.600 -0.099 0.000 2.618 77 c HA 0.230 4.802 4.570 0.004 0.000 0.264 77 c C 0.592 174.594 174.090 -0.148 0.000 1.334 77 c CA 0.178 56.448 56.329 -0.099 0.000 1.731 77 c CB -1.894 40.669 42.510 0.089 0.000 1.852 77 c HN 0.821 nan 8.230 nan 0.000 0.566 78 H N -0.941 118.177 119.070 0.081 0.000 2.748 78 H HA -0.144 4.414 4.556 0.004 0.000 0.322 78 H C -0.458 174.892 175.328 0.037 0.000 1.208 78 H CA 0.168 56.244 56.048 0.047 0.000 1.151 78 H CB -1.751 28.035 29.762 0.039 0.000 1.505 78 H HN 0.449 nan 8.280 nan 0.000 0.429 79 L N -0.276 121.008 121.223 0.102 0.000 2.415 79 L HA 0.469 4.811 4.340 0.004 0.000 0.256 79 L C 0.240 177.122 176.870 0.021 0.000 1.010 79 L CA -0.923 53.953 54.840 0.059 0.000 0.826 79 L CB 2.214 44.301 42.059 0.048 0.000 1.405 79 L HN 0.204 nan 8.230 nan 0.000 0.410 80 S N -0.506 115.192 115.700 -0.004 0.000 2.565 80 S HA 0.104 4.576 4.470 0.004 0.000 0.274 80 S C 1.045 175.582 174.600 -0.105 0.000 1.309 80 S CA -0.667 57.506 58.200 -0.045 0.000 1.043 80 S CB 1.016 64.195 63.200 -0.034 0.000 0.939 80 S HN 0.711 nan 8.310 nan 0.000 0.504 81 c N 3.321 121.784 118.600 -0.229 0.000 2.419 81 c HA -0.020 4.552 4.570 0.004 0.000 0.283 81 c C 3.019 176.894 174.090 -0.359 0.000 1.373 81 c CA 1.000 57.040 56.329 -0.481 0.000 1.781 81 c CB -1.851 39.954 42.510 -1.175 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 1.065 116.649 115.700 -0.193 0.000 2.400 82 S HA -0.139 4.333 4.470 0.004 0.000 0.232 82 S C 1.995 176.583 174.600 -0.021 0.000 1.025 82 S CA 1.490 59.649 58.200 -0.068 0.000 0.993 82 S CB -0.232 62.950 63.200 -0.031 0.000 0.808 82 S HN 0.650 nan 8.310 nan 0.000 0.478 83 A N 0.833 123.638 122.820 -0.025 0.000 2.067 83 A HA 0.178 4.500 4.320 0.004 0.000 0.219 83 A C 1.864 179.466 177.584 0.030 0.000 1.158 83 A CA 0.884 52.926 52.037 0.008 0.000 0.661 83 A CB -0.490 18.516 19.000 0.011 0.000 0.801 83 A HN 0.605 nan 8.150 nan 0.000 0.452 84 L N -0.869 120.372 121.223 0.030 0.000 2.612 84 L HA 0.174 4.516 4.340 0.004 0.000 0.230 84 L C 0.995 177.935 176.870 0.116 0.000 1.140 84 L CA 0.091 54.983 54.840 0.087 0.000 0.896 84 L CB -0.049 42.084 42.059 0.124 0.000 1.065 84 L HN 0.322 nan 8.230 nan 0.000 0.447 85 L N -0.992 120.289 121.223 0.095 0.000 2.808 85 L HA 0.209 4.551 4.340 0.004 0.000 0.246 85 L C 0.566 177.482 176.870 0.077 0.000 1.153 85 L CA -0.132 54.773 54.840 0.109 0.000 0.956 85 L CB 0.264 42.401 42.059 0.130 0.000 1.270 85 L HN 0.282 nan 8.230 nan 0.000 0.528 86 Q N 0.024 119.863 119.800 0.064 0.000 2.382 86 Q HA 0.043 4.385 4.340 0.004 0.000 0.229 86 Q C 0.132 176.171 176.000 0.064 0.000 1.006 86 Q CA -0.472 55.362 55.803 0.052 0.000 0.916 86 Q CB 1.263 30.027 28.738 0.043 0.000 1.235 86 Q HN 0.003 nan 8.270 nan 0.000 0.512 87 D N 0.196 120.626 120.400 0.050 0.000 2.183 87 D HA -0.097 4.546 4.640 0.004 0.000 0.203 87 D C 0.182 176.540 176.300 0.098 0.000 0.969 87 D CA 0.898 54.931 54.000 0.055 0.000 0.842 87 D CB 0.032 40.830 40.800 -0.003 0.000 0.957 87 D HN 0.340 nan 8.370 nan 0.000 0.484 88 N N 1.363 120.105 118.700 0.069 0.000 2.420 88 N HA 0.002 4.744 4.740 0.004 0.000 0.262 88 N C 0.901 176.455 175.510 0.074 0.000 1.144 88 N CA -0.076 53.018 53.050 0.074 0.000 0.952 88 N CB 0.596 39.107 38.487 0.041 0.000 1.081 88 N HN 0.161 nan 8.380 nan 0.000 0.480 89 I N 1.362 121.982 120.570 0.083 0.000 3.749 89 I HA 0.165 4.337 4.170 0.004 0.000 0.314 89 I C 1.497 177.621 176.117 0.012 0.000 1.267 89 I CA -0.202 61.116 61.300 0.031 0.000 1.169 89 I CB -0.038 37.929 38.000 -0.054 0.000 1.009 89 I HN 0.315 nan 8.210 nan 0.000 0.444 90 A N 2.031 124.857 122.820 0.010 0.000 1.892 90 A HA -0.229 4.094 4.320 0.004 0.000 0.218 90 A C 1.937 179.513 177.584 -0.013 0.000 1.188 90 A CA 2.314 54.344 52.037 -0.012 0.000 0.631 90 A CB -0.617 18.379 19.000 -0.007 0.000 0.822 90 A HN 0.503 nan 8.150 nan 0.000 0.447 91 D N -0.159 120.247 120.400 0.009 0.000 2.144 91 D HA -0.015 4.627 4.640 0.004 0.000 0.200 91 D C 2.230 178.546 176.300 0.026 0.000 0.978 91 D CA 1.450 55.459 54.000 0.014 0.000 0.833 91 D CB -0.460 40.355 40.800 0.026 0.000 0.961 91 D HN 0.435 nan 8.370 nan 0.000 0.470 92 A N 0.642 123.497 122.820 0.058 0.000 1.933 92 A HA -0.117 4.205 4.320 0.004 0.000 0.218 92 A C 2.515 180.165 177.584 0.110 0.000 1.175 92 A CA 1.017 53.132 52.037 0.129 0.000 0.628 92 A CB -0.623 18.478 19.000 0.168 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.292 119.640 119.914 0.030 0.000 2.358 93 V HA -0.202 3.921 4.120 0.004 0.000 0.246 93 V C 3.048 178.985 176.094 -0.262 0.000 1.047 93 V CA 1.794 64.007 62.300 -0.146 0.000 1.035 93 V CB -1.089 30.634 31.823 -0.167 0.000 0.658 93 V HN 0.605 nan 8.190 nan 0.000 0.452 94 A N -1.212 121.511 122.820 -0.161 0.000 1.933 94 A HA -0.294 4.028 4.320 0.004 0.000 0.218 94 A C 2.398 179.895 177.584 -0.144 0.000 1.175 94 A CA 2.143 54.085 52.037 -0.159 0.000 0.628 94 A CB -1.142 17.812 19.000 -0.077 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.921 117.626 118.600 -0.088 0.000 2.457 95 c HA 0.217 4.790 4.570 0.004 0.000 0.278 95 c C 3.150 177.145 174.090 -0.158 0.000 1.309 95 c CA 0.935 57.225 56.329 -0.065 0.000 1.735 95 c CB -1.282 41.243 42.510 0.025 0.000 1.992 95 c HN 0.668 nan 8.230 nan 0.000 0.493 96 A N 0.367 123.069 122.820 -0.197 0.000 1.933 96 A HA -0.162 4.160 4.320 0.004 0.000 0.218 96 A C 2.207 179.659 177.584 -0.221 0.000 1.175 96 A CA 1.732 53.629 52.037 -0.233 0.000 0.628 96 A CB -0.559 18.033 19.000 -0.680 0.000 0.814 96 A HN 0.745 nan 8.150 nan 0.000 0.444 97 K N -0.856 119.314 120.400 -0.382 0.000 2.057 97 K HA -0.192 4.130 4.320 0.004 0.000 0.207 97 K C 2.331 178.894 176.600 -0.063 0.000 1.049 97 K CA 1.614 57.661 56.287 -0.399 0.000 0.931 97 K CB -0.148 31.889 32.500 -0.772 0.000 0.714 97 K HN 0.361 nan 8.250 nan 0.000 0.440 98 R N 1.319 121.752 120.500 -0.112 0.000 2.081 98 R HA -0.103 4.240 4.340 0.004 0.000 0.235 98 R C 1.883 178.073 176.300 -0.184 0.000 1.131 98 R CA 1.380 57.448 56.100 -0.054 0.000 0.960 98 R CB -0.769 29.522 30.300 -0.014 0.000 0.856 98 R HN -0.035 nan 8.270 nan 0.000 0.436 99 V N 0.818 120.417 119.914 -0.526 0.000 2.332 99 V HA -0.248 3.874 4.120 0.004 0.000 0.248 99 V C 2.245 178.085 176.094 -0.424 0.000 1.055 99 V CA 1.918 63.606 62.300 -1.020 0.000 1.038 99 V CB -0.693 30.342 31.823 -1.314 0.000 0.651 99 V HN 0.478 nan 8.190 nan 0.000 0.450 100 V N -1.757 118.078 119.914 -0.131 0.000 3.380 100 V HA 0.009 4.131 4.120 0.004 0.000 0.268 100 V C 2.122 178.231 176.094 0.026 0.000 1.168 100 V CA 1.185 63.483 62.300 -0.003 0.000 1.156 100 V CB -0.984 30.939 31.823 0.166 0.000 0.785 100 V HN 0.410 nan 8.190 nan 0.000 0.487 101 R N 0.273 120.801 120.500 0.046 0.000 2.236 101 R HA 0.099 4.441 4.340 0.004 0.000 0.208 101 R C 0.300 176.615 176.300 0.024 0.000 1.036 101 R CA 0.399 56.528 56.100 0.049 0.000 1.001 101 R CB -0.074 30.276 30.300 0.083 0.000 0.896 101 R HN 0.531 nan 8.270 nan 0.000 0.464 102 D N 0.132 120.545 120.400 0.022 0.000 2.358 102 D HA 0.033 4.675 4.640 0.004 0.000 0.244 102 D C -1.191 175.099 176.300 -0.016 0.000 1.163 102 D CA -1.716 52.301 54.000 0.028 0.000 0.945 102 D CB 0.610 41.463 40.800 0.088 0.000 1.152 102 D HN -0.125 nan 8.370 nan 0.000 0.451 103 P HA -0.233 nan 4.420 nan 0.000 0.216 103 P C 0.890 178.159 177.300 -0.051 0.000 1.157 103 P CA 1.525 64.604 63.100 -0.034 0.000 0.880 103 P CB 0.293 31.975 31.700 -0.030 0.000 0.791 104 Q N -0.630 119.133 119.800 -0.062 0.000 2.226 104 Q HA 0.014 4.356 4.340 0.004 0.000 0.204 104 Q C 1.531 177.463 176.000 -0.114 0.000 0.975 104 Q CA 0.929 56.685 55.803 -0.077 0.000 0.866 104 Q CB -0.523 28.165 28.738 -0.084 0.000 0.915 104 Q HN 0.352 nan 8.270 nan 0.000 0.440 105 G N 1.163 109.889 108.800 -0.123 0.000 2.547 105 G HA2 -0.376 3.586 3.960 0.004 0.000 0.271 105 G HA3 -0.376 3.586 3.960 0.004 0.000 0.271 105 G C 0.494 175.265 174.900 -0.214 0.000 1.209 105 G CA 0.145 45.150 45.100 -0.159 0.000 0.959 105 G HN 0.357 nan 8.290 nan 0.000 0.563 106 I N 1.565 121.912 120.570 -0.372 0.000 2.567 106 I HA 0.006 4.178 4.170 0.004 0.000 0.257 106 I C 2.637 178.531 176.117 -0.371 0.000 1.184 106 I CA 1.936 62.918 61.300 -0.530 0.000 1.451 106 I CB -0.211 37.062 38.000 -1.212 0.000 1.089 106 I HN 0.490 nan 8.210 nan 0.000 0.441 107 R N 0.319 120.639 120.500 -0.300 0.000 2.285 107 R HA -0.030 4.312 4.340 0.004 0.000 0.213 107 R C 2.226 178.549 176.300 0.039 0.000 1.068 107 R CA 0.776 56.865 56.100 -0.018 0.000 1.004 107 R CB -0.440 29.866 30.300 0.009 0.000 0.873 107 R HN 0.465 nan 8.270 nan 0.000 0.467 108 A N 0.677 123.452 122.820 -0.075 0.000 2.024 108 A HA -0.136 4.186 4.320 0.004 0.000 0.220 108 A C 0.388 177.885 177.584 -0.145 0.000 1.164 108 A CA 0.698 52.612 52.037 -0.205 0.000 0.643 108 A CB -0.170 18.530 19.000 -0.500 0.000 0.806 108 A HN 0.293 nan 8.150 nan 0.000 0.451 109 W N -0.225 121.096 121.300 0.035 0.000 2.316 109 W HA 0.389 5.051 4.660 0.004 0.000 0.308 109 W C 0.597 177.203 176.519 0.145 0.000 1.106 109 W CA -0.803 56.605 57.345 0.105 0.000 1.262 109 W CB 1.253 30.788 29.460 0.124 0.000 1.233 109 W HN -0.052 nan 8.180 nan 0.000 0.447 110 V N 3.687 123.785 119.914 0.307 0.000 2.594 110 V HA -0.301 3.821 4.120 0.004 0.000 0.253 110 V C 2.238 178.445 176.094 0.189 0.000 1.069 110 V CA 2.396 64.821 62.300 0.209 0.000 1.082 110 V CB -0.891 31.010 31.823 0.130 0.000 0.680 110 V HN 0.727 nan 8.190 nan 0.000 0.469 111 A N -0.925 122.034 122.820 0.231 0.000 1.972 111 A HA -0.274 4.048 4.320 0.004 0.000 0.219 111 A C 1.939 179.583 177.584 0.099 0.000 1.169 111 A CA 1.784 53.900 52.037 0.133 0.000 0.635 111 A CB -0.815 18.296 19.000 0.185 0.000 0.810 111 A HN 0.752 nan 8.150 nan 0.000 0.446 112 W N 0.574 121.905 121.300 0.052 0.000 2.388 112 W HA -0.145 4.517 4.660 0.004 0.000 0.294 112 W C 2.257 178.757 176.519 -0.031 0.000 1.212 112 W CA 1.802 59.144 57.345 -0.006 0.000 1.271 112 W CB -0.064 29.402 29.460 0.010 0.000 1.126 112 W HN 0.244 nan 8.180 nan 0.000 0.535 113 R N 0.154 120.753 120.500 0.165 0.000 2.073 113 R HA -0.168 4.174 4.340 0.004 0.000 0.234 113 R C 1.993 178.172 176.300 -0.202 0.000 1.134 113 R CA 1.997 58.081 56.100 -0.026 0.000 0.952 113 R CB -0.681 29.690 30.300 0.119 0.000 0.850 113 R HN 0.153 nan 8.270 nan 0.000 0.433 114 N N 0.040 118.644 118.700 -0.160 0.000 2.142 114 N HA -0.100 4.642 4.740 0.004 0.000 0.186 114 N C 1.309 176.609 175.510 -0.351 0.000 1.023 114 N CA 1.171 54.089 53.050 -0.219 0.000 0.852 114 N CB 0.028 38.403 38.487 -0.188 0.000 0.998 114 N HN 0.151 nan 8.380 nan 0.000 0.424 115 R N -0.860 119.358 120.500 -0.468 0.000 2.335 115 R HA 0.336 4.678 4.340 0.004 0.000 0.210 115 R C 1.077 177.099 176.300 -0.462 0.000 0.892 115 R CA 0.149 55.864 56.100 -0.643 0.000 1.048 115 R CB -0.319 29.161 30.300 -1.366 0.000 1.067 115 R HN 0.278 nan 8.270 nan 0.000 0.524 116 c N -0.166 118.091 118.600 -0.570 0.000 3.054 116 c HA 0.207 4.780 4.570 0.004 0.000 0.527 116 c C 1.169 174.770 174.090 -0.816 0.000 1.347 116 c CA -0.499 55.457 56.329 -0.621 0.000 2.453 116 c CB 0.169 42.186 42.510 -0.821 0.000 3.406 116 c HN 0.390 nan 8.230 nan 0.000 0.562 117 Q N 2.121 121.186 119.800 -1.226 0.000 2.286 117 Q HA 0.032 4.374 4.340 0.004 0.000 0.290 117 Q C -0.034 175.721 176.000 -0.408 0.000 1.049 117 Q CA 0.951 56.158 55.803 -0.993 0.000 0.923 117 Q CB -0.084 28.141 28.738 -0.856 0.000 1.183 117 Q HN 0.656 nan 8.270 nan 0.000 0.383 118 N N 1.599 120.164 118.700 -0.225 0.000 2.741 118 N HA -0.234 4.508 4.740 0.004 0.000 0.251 118 N C -1.062 174.390 175.510 -0.097 0.000 1.112 118 N CA 0.763 53.746 53.050 -0.111 0.000 0.750 118 N CB -0.435 37.996 38.487 -0.093 0.000 1.119 118 N HN 0.559 nan 8.380 nan 0.000 0.561 119 R N 0.049 120.485 120.500 -0.107 0.000 2.902 119 R HA 0.330 4.673 4.340 0.004 0.000 0.258 119 R C -0.737 175.561 176.300 -0.003 0.000 1.071 119 R CA -0.874 55.192 56.100 -0.057 0.000 1.024 119 R CB 0.759 31.020 30.300 -0.065 0.000 1.184 119 R HN -0.030 nan 8.270 nan 0.000 0.492 120 D N 1.615 122.025 120.400 0.016 0.000 2.393 120 D HA 0.057 4.699 4.640 0.004 0.000 0.232 120 D C 0.748 177.094 176.300 0.076 0.000 1.192 120 D CA -0.242 53.778 54.000 0.034 0.000 0.882 120 D CB 1.133 41.940 40.800 0.012 0.000 1.038 120 D HN 0.373 nan 8.370 nan 0.000 0.499 121 V N 1.962 121.959 119.914 0.138 0.000 3.647 121 V HA 0.188 4.310 4.120 0.004 0.000 0.279 121 V C 1.954 178.200 176.094 0.254 0.000 1.314 121 V CA 0.021 62.500 62.300 0.298 0.000 1.125 121 V CB -0.495 31.529 31.823 0.334 0.000 0.907 121 V HN 0.313 nan 8.190 nan 0.000 0.434 122 R N 1.784 122.356 120.500 0.121 0.000 2.139 122 R HA -0.227 4.115 4.340 0.004 0.000 0.243 122 R C 2.455 178.785 176.300 0.051 0.000 1.145 122 R CA 2.171 58.324 56.100 0.088 0.000 0.976 122 R CB -0.396 29.934 30.300 0.049 0.000 0.866 122 R HN 0.897 nan 8.270 nan 0.000 0.449 123 Q N -0.391 119.384 119.800 -0.042 0.000 2.197 123 Q HA -0.222 4.120 4.340 0.004 0.000 0.207 123 Q C 1.127 177.044 176.000 -0.137 0.000 0.984 123 Q CA 1.734 57.448 55.803 -0.148 0.000 0.869 123 Q CB -0.520 28.041 28.738 -0.295 0.000 0.906 123 Q HN 0.436 nan 8.270 nan 0.000 0.426 124 Y N 1.054 121.401 120.300 0.078 0.000 2.497 124 Y HA -0.055 4.497 4.550 0.003 0.000 0.292 124 Y C 2.135 178.074 175.900 0.066 0.000 1.137 124 Y CA 1.064 59.219 58.100 0.093 0.000 1.285 124 Y CB 0.297 38.834 38.460 0.129 0.000 0.991 124 Y HN 0.250 nan 8.280 nan 0.000 0.556 125 V N -4.217 115.803 119.914 0.177 0.000 3.432 125 V HA 0.214 4.336 4.120 0.004 0.000 0.298 125 V C 0.363 176.496 176.094 0.066 0.000 1.464 125 V CA -0.409 61.958 62.300 0.112 0.000 1.046 125 V CB -0.077 31.815 31.823 0.114 0.000 0.887 125 V HN -0.088 nan 8.190 nan 0.000 0.441 126 Q N 2.046 121.876 119.800 0.050 0.000 2.300 126 Q HA 0.365 4.708 4.340 0.004 0.000 0.280 126 Q C 1.447 177.461 176.000 0.022 0.000 1.033 126 Q CA 1.457 57.277 55.803 0.028 0.000 0.903 126 Q CB 0.505 29.250 28.738 0.011 0.000 1.195 126 Q HN 1.029 nan 8.270 nan 0.000 0.386 127 G N 1.861 110.673 108.800 0.020 0.000 2.184 127 G HA2 -0.322 3.641 3.960 0.004 0.000 0.264 127 G HA3 -0.322 3.641 3.960 0.004 0.000 0.264 127 G C 0.747 175.657 174.900 0.016 0.000 0.975 127 G CA 0.248 45.357 45.100 0.015 0.000 0.642 127 G HN 0.666 nan 8.290 nan 0.000 0.536 128 c N 0.481 119.094 118.600 0.021 0.000 2.618 128 c HA 0.541 5.113 4.570 0.004 0.000 0.264 128 c C 2.288 176.387 174.090 0.016 0.000 1.334 128 c CA 0.555 56.895 56.329 0.017 0.000 1.731 128 c CB -0.894 41.628 42.510 0.019 0.000 1.852 128 c HN 2.091 nan 8.230 nan 0.000 0.566 129 G N 1.358 110.169 108.800 0.018 0.000 2.225 129 G HA2 -0.133 3.830 3.960 0.004 0.000 0.264 129 G HA3 -0.133 3.830 3.960 0.004 0.000 0.264 129 G C -0.042 174.870 174.900 0.019 0.000 1.060 129 G CA 0.588 45.698 45.100 0.017 0.000 0.833 129 G HN 0.980 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.929 119.914 0.024 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.841 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556