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 1b5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWEAGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN 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 0.000 176.579 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.216 0.000 1.064 2 V N 5.253 125.135 119.914 -0.053 0.000 2.311 2 V HA 0.392 4.514 4.120 0.004 0.000 0.275 2 V C -0.243 175.862 176.094 0.017 0.000 1.022 2 V CA -0.554 61.773 62.300 0.044 0.000 0.830 2 V CB 0.134 31.980 31.823 0.037 0.000 1.012 2 V HN 0.557 nan 8.190 nan 0.000 0.452 3 F N 2.907 122.865 119.950 0.012 0.000 2.459 3 F HA 0.270 4.798 4.527 0.003 0.000 0.346 3 F C 1.232 176.994 175.800 -0.063 0.000 1.128 3 F CA 0.056 58.026 58.000 -0.050 0.000 1.268 3 F CB 0.655 39.583 39.000 -0.120 0.000 1.161 3 F HN 0.430 nan 8.300 nan 0.000 0.583 4 E N 2.187 122.443 120.200 0.093 0.000 2.319 4 E HA 0.144 4.497 4.350 0.004 0.000 0.268 4 E C 1.012 177.545 176.600 -0.112 0.000 1.050 4 E CA -0.458 55.953 56.400 0.018 0.000 0.878 4 E CB 0.993 30.697 29.700 0.006 0.000 1.066 4 E HN 0.600 nan 8.360 nan 0.000 0.406 5 R N 1.538 121.936 120.500 -0.169 0.000 2.132 5 R HA -0.217 4.126 4.340 0.004 0.000 0.233 5 R C 1.854 178.037 176.300 -0.195 0.000 1.125 5 R CA 2.561 58.473 56.100 -0.313 0.000 0.914 5 R CB -0.521 29.741 30.300 -0.062 0.000 0.845 5 R HN 0.608 nan 8.270 nan 0.000 0.431 6 c N 0.593 119.148 118.600 -0.075 0.000 2.419 6 c HA -0.031 4.542 4.570 0.004 0.000 0.281 6 c C 2.521 176.595 174.090 -0.028 0.000 1.336 6 c CA 0.698 57.004 56.329 -0.039 0.000 1.770 6 c CB -0.932 41.571 42.510 -0.012 0.000 1.929 6 c HN 0.659 nan 8.230 nan 0.000 0.509 7 E N 0.676 120.872 120.200 -0.006 0.000 2.047 7 E HA -0.220 4.133 4.350 0.004 0.000 0.191 7 E C 2.068 178.711 176.600 0.072 0.000 0.987 7 E CA 1.029 57.466 56.400 0.061 0.000 0.799 7 E CB -0.168 29.600 29.700 0.113 0.000 0.752 7 E HN 0.511 nan 8.360 nan 0.000 0.449 8 L N 0.928 122.138 121.223 -0.022 0.000 2.056 8 L HA -0.058 4.284 4.340 0.004 0.000 0.207 8 L C 2.276 179.023 176.870 -0.205 0.000 1.078 8 L CA 2.074 56.744 54.840 -0.282 0.000 0.749 8 L CB -0.694 41.041 42.059 -0.539 0.000 0.901 8 L HN 0.173 nan 8.230 nan 0.000 0.433 9 A N -0.266 122.475 122.820 -0.132 0.000 1.883 9 A HA -0.238 4.084 4.320 0.004 0.000 0.217 9 A C 2.429 179.988 177.584 -0.042 0.000 1.186 9 A CA 1.955 53.954 52.037 -0.063 0.000 0.624 9 A CB -0.564 18.422 19.000 -0.023 0.000 0.822 9 A HN 0.509 nan 8.150 nan 0.000 0.444 10 R N -1.085 119.398 120.500 -0.030 0.000 2.092 10 R HA -0.073 4.270 4.340 0.004 0.000 0.231 10 R C 2.259 178.544 176.300 -0.024 0.000 1.119 10 R CA 1.708 57.800 56.100 -0.014 0.000 0.970 10 R CB -0.708 29.592 30.300 0.000 0.000 0.864 10 R HN 0.550 nan 8.270 nan 0.000 0.440 11 T N 1.712 116.244 114.554 -0.036 0.000 2.708 11 T HA -0.073 4.279 4.350 0.004 0.000 0.266 11 T C 1.898 176.543 174.700 -0.092 0.000 1.037 11 T CA 0.973 63.045 62.100 -0.046 0.000 1.146 11 T CB -0.114 68.731 68.868 -0.038 0.000 0.865 11 T HN 0.130 nan 8.240 nan 0.000 0.435 12 L N 0.560 121.707 121.223 -0.127 0.000 2.093 12 L HA -0.056 4.286 4.340 0.004 0.000 0.208 12 L C 2.676 179.480 176.870 -0.110 0.000 1.085 12 L CA 1.239 55.992 54.840 -0.146 0.000 0.755 12 L CB -0.422 41.551 42.059 -0.144 0.000 0.904 12 L HN 0.230 nan 8.230 nan 0.000 0.435 13 K N 0.448 120.814 120.400 -0.058 0.000 2.097 13 K HA -0.204 4.119 4.320 0.004 0.000 0.205 13 K C 2.281 178.862 176.600 -0.031 0.000 1.050 13 K CA 1.187 57.458 56.287 -0.027 0.000 0.938 13 K CB 0.028 32.526 32.500 -0.003 0.000 0.718 13 K HN 0.057 nan 8.250 nan 0.000 0.442 14 R N 0.214 120.692 120.500 -0.036 0.000 2.189 14 R HA 0.040 4.382 4.340 0.004 0.000 0.218 14 R C 1.376 177.649 176.300 -0.045 0.000 1.074 14 R CA 0.701 56.784 56.100 -0.029 0.000 0.991 14 R CB 0.073 30.361 30.300 -0.021 0.000 0.883 14 R HN 0.215 nan 8.270 nan 0.000 0.457 15 L N -0.336 120.841 121.223 -0.076 0.000 2.629 15 L HA 0.249 4.592 4.340 0.004 0.000 0.230 15 L C 0.827 177.621 176.870 -0.127 0.000 1.151 15 L CA 0.318 55.095 54.840 -0.105 0.000 0.924 15 L CB 0.464 42.439 42.059 -0.140 0.000 1.137 15 L HN 0.417 nan 8.230 nan 0.000 0.457 16 G N -0.113 108.638 108.800 -0.082 0.000 2.176 16 G HA2 -0.287 3.675 3.960 0.004 0.000 0.252 16 G HA3 -0.287 3.675 3.960 0.004 0.000 0.252 16 G C 0.797 175.660 174.900 -0.062 0.000 1.024 16 G CA 0.239 45.312 45.100 -0.044 0.000 0.755 16 G HN 0.182 nan 8.290 nan 0.000 0.507 17 M N -0.087 119.431 119.600 -0.136 0.000 2.476 17 M HA 0.124 4.606 4.480 0.004 0.000 0.262 17 M C 0.912 177.285 176.300 0.121 0.000 1.111 17 M CA 0.287 55.467 55.300 -0.201 0.000 1.127 17 M CB -0.436 31.828 32.600 -0.560 0.000 1.376 17 M HN 0.273 nan 8.290 nan 0.000 0.465 18 D N 1.131 121.601 120.400 0.117 0.000 2.349 18 D HA 0.301 4.943 4.640 0.004 0.000 0.266 18 D C 1.164 177.575 176.300 0.183 0.000 1.293 18 D CA 1.321 55.425 54.000 0.173 0.000 0.926 18 D CB 0.145 41.008 40.800 0.105 0.000 1.090 18 D HN 0.560 nan 8.370 nan 0.000 0.502 19 G N 3.577 112.507 108.800 0.217 0.000 2.159 19 G HA2 -0.333 3.630 3.960 0.004 0.000 0.256 19 G HA3 -0.333 3.630 3.960 0.004 0.000 0.256 19 G C 0.246 175.244 174.900 0.164 0.000 0.977 19 G CA 0.128 45.315 45.100 0.146 0.000 0.652 19 G HN 0.596 nan 8.290 nan 0.000 0.531 20 Y N 2.547 122.951 120.300 0.174 0.000 2.677 20 Y HA 0.347 4.899 4.550 0.004 0.000 0.335 20 Y C 1.500 177.476 175.900 0.127 0.000 1.162 20 Y CA 0.448 58.640 58.100 0.154 0.000 1.483 20 Y CB 0.319 38.890 38.460 0.186 0.000 1.209 20 Y HN 0.353 nan 8.280 nan 0.000 0.528 21 R N 4.029 124.268 120.500 -0.434 0.000 3.516 21 R HA -0.208 4.134 4.340 0.004 0.000 0.271 21 R C 0.999 177.217 176.300 -0.137 0.000 1.098 21 R CA 0.943 56.859 56.100 -0.306 0.000 0.732 21 R CB -2.269 27.863 30.300 -0.279 0.000 1.152 21 R HN 1.416 nan 8.270 nan 0.000 0.455 22 G N -0.519 108.229 108.800 -0.087 0.000 2.162 22 G HA2 -0.329 3.633 3.960 0.004 0.000 0.260 22 G HA3 -0.329 3.633 3.960 0.004 0.000 0.260 22 G C 0.269 175.132 174.900 -0.062 0.000 0.976 22 G CA 0.405 45.469 45.100 -0.059 0.000 0.655 22 G HN 0.437 nan 8.290 nan 0.000 0.533 23 I N 2.397 122.936 120.570 -0.053 0.000 2.315 23 I HA 0.394 4.566 4.170 0.004 0.000 0.291 23 I C 1.153 177.252 176.117 -0.030 0.000 1.006 23 I CA -0.279 60.920 61.300 -0.168 0.000 1.265 23 I CB 1.510 39.225 38.000 -0.474 0.000 1.387 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.618 121.300 115.700 -0.030 0.000 2.585 24 S HA 0.104 4.576 4.470 0.004 0.000 0.273 24 S C 0.970 175.665 174.600 0.159 0.000 1.339 24 S CA -0.691 57.555 58.200 0.078 0.000 1.028 24 S CB 1.295 64.537 63.200 0.071 0.000 0.906 24 S HN 0.619 nan 8.310 nan 0.000 0.528 25 L N 2.561 123.920 121.223 0.228 0.000 2.013 25 L HA -0.030 4.312 4.340 0.004 0.000 0.212 25 L C 2.627 179.639 176.870 0.238 0.000 1.073 25 L CA 2.526 57.536 54.840 0.284 0.000 0.753 25 L CB -1.588 40.574 42.059 0.172 0.000 0.890 25 L HN 0.963 nan 8.230 nan 0.000 0.432 26 A N -0.771 122.157 122.820 0.179 0.000 2.024 26 A HA -0.227 4.096 4.320 0.004 0.000 0.220 26 A C 2.122 179.796 177.584 0.151 0.000 1.164 26 A CA 1.880 54.032 52.037 0.191 0.000 0.643 26 A CB -0.773 18.349 19.000 0.203 0.000 0.806 26 A HN 0.667 nan 8.150 nan 0.000 0.451 27 N N -1.274 117.492 118.700 0.109 0.000 2.216 27 N HA -0.142 4.601 4.740 0.004 0.000 0.183 27 N C 1.558 177.078 175.510 0.017 0.000 1.017 27 N CA 1.236 54.335 53.050 0.082 0.000 0.861 27 N CB -0.300 38.184 38.487 -0.005 0.000 0.986 27 N HN 0.788 nan 8.380 nan 0.000 0.428 28 W N 0.972 122.271 121.300 -0.002 0.000 2.402 28 W HA 0.062 4.724 4.660 0.003 0.000 0.286 28 W C 2.328 178.851 176.519 0.006 0.000 1.221 28 W CA 0.041 57.354 57.345 -0.053 0.000 1.257 28 W CB -0.052 29.365 29.460 -0.071 0.000 1.120 28 W HN -0.010 nan 8.180 nan 0.000 0.551 29 M N -0.900 118.825 119.600 0.208 0.000 2.132 29 M HA -0.163 4.320 4.480 0.004 0.000 0.263 29 M C 2.196 178.426 176.300 -0.117 0.000 1.065 29 M CA 1.090 56.453 55.300 0.104 0.000 1.122 29 M CB -1.859 30.818 32.600 0.128 0.000 1.365 29 M HN 0.170 nan 8.290 nan 0.000 0.411 30 c N 0.632 119.008 118.600 -0.374 0.000 2.429 30 c HA -0.158 4.415 4.570 0.004 0.000 0.277 30 c C 2.802 176.839 174.090 -0.088 0.000 1.262 30 c CA 0.809 56.753 56.329 -0.641 0.000 1.733 30 c CB -1.230 41.037 42.510 -0.404 0.000 2.010 30 c HN 0.504 nan 8.230 nan 0.000 0.483 31 L N 2.076 123.331 121.223 0.052 0.000 1.976 31 L HA 0.044 4.387 4.340 0.004 0.000 0.209 31 L C 2.722 179.620 176.870 0.047 0.000 1.071 31 L CA 2.721 57.605 54.840 0.073 0.000 0.746 31 L CB -1.098 40.927 42.059 -0.056 0.000 0.890 31 L HN 0.345 nan 8.230 nan 0.000 0.432 32 A N -0.456 122.428 122.820 0.107 0.000 1.948 32 A HA -0.307 4.015 4.320 0.004 0.000 0.220 32 A C 2.323 179.840 177.584 -0.111 0.000 1.177 32 A CA 2.209 54.265 52.037 0.031 0.000 0.636 32 A CB -0.717 18.329 19.000 0.076 0.000 0.815 32 A HN 0.527 nan 8.150 nan 0.000 0.449 33 K N -0.895 119.378 120.400 -0.212 0.000 2.009 33 K HA -0.182 4.141 4.320 0.004 0.000 0.210 33 K C 1.520 177.719 176.600 -0.670 0.000 1.049 33 K CA 2.038 57.893 56.287 -0.721 0.000 0.929 33 K CB -0.624 31.500 32.500 -0.626 0.000 0.714 33 K HN 0.627 nan 8.250 nan 0.000 0.440 34 W N 0.888 122.092 121.300 -0.159 0.000 2.770 34 W HA 0.128 4.788 4.660 0.002 0.000 0.256 34 W C 1.989 178.470 176.519 -0.063 0.000 1.291 34 W CA -0.028 57.261 57.345 -0.093 0.000 1.396 34 W CB 0.332 29.757 29.460 -0.058 0.000 1.114 34 W HN 0.100 nan 8.180 nan 0.000 0.637 35 E N -0.052 120.197 120.200 0.083 0.000 2.051 35 E HA -0.024 4.329 4.350 0.004 0.000 0.189 35 E C 1.786 178.400 176.600 0.023 0.000 0.979 35 E CA 1.509 57.954 56.400 0.074 0.000 0.803 35 E CB -0.365 29.360 29.700 0.041 0.000 0.761 35 E HN 0.190 nan 8.360 nan 0.000 0.451 36 A N -1.241 121.544 122.820 -0.058 0.000 2.653 36 A HA 0.457 4.780 4.320 0.004 0.000 0.248 36 A C 1.164 178.670 177.584 -0.131 0.000 1.211 36 A CA 0.649 52.648 52.037 -0.063 0.000 0.991 36 A CB 0.647 19.626 19.000 -0.036 0.000 1.252 36 A HN 0.188 nan 8.150 nan 0.000 0.593 37 G N -0.556 108.075 108.800 -0.281 0.000 2.225 37 G HA2 -0.223 3.739 3.960 0.004 0.000 0.264 37 G HA3 -0.223 3.739 3.960 0.004 0.000 0.264 37 G C 0.301 175.025 174.900 -0.293 0.000 1.060 37 G CA 0.230 45.071 45.100 -0.432 0.000 0.833 37 G HN 1.225 nan 8.290 nan 0.000 0.498 38 Y N -3.110 117.137 120.300 -0.087 0.000 4.490 38 Y HA -0.197 4.356 4.550 0.005 0.000 0.233 38 Y C 0.844 176.771 175.900 0.044 0.000 1.101 38 Y CA 0.453 58.528 58.100 -0.041 0.000 2.010 38 Y CB -2.218 36.252 38.460 0.017 0.000 1.622 38 Y HN 0.714 nan 8.280 nan 0.000 0.675 39 N N 0.829 119.593 118.700 0.106 0.000 2.444 39 N HA 0.290 5.032 4.740 0.004 0.000 0.262 39 N C 1.022 176.570 175.510 0.062 0.000 0.974 39 N CA 0.412 53.513 53.050 0.086 0.000 0.933 39 N CB 1.219 39.726 38.487 0.034 0.000 1.137 39 N HN 0.239 nan 8.380 nan 0.000 0.498 40 T N 1.222 115.834 114.554 0.096 0.000 2.995 40 T HA -0.120 4.233 4.350 0.004 0.000 0.269 40 T C 1.307 176.045 174.700 0.064 0.000 1.091 40 T CA 0.877 63.019 62.100 0.071 0.000 1.128 40 T CB -0.070 68.867 68.868 0.115 0.000 0.891 40 T HN 0.664 nan 8.240 nan 0.000 0.492 41 R N 1.413 121.948 120.500 0.059 0.000 2.334 41 R HA 0.627 4.970 4.340 0.004 0.000 0.220 41 R C 0.770 177.109 176.300 0.065 0.000 0.917 41 R CA 0.074 56.213 56.100 0.065 0.000 1.073 41 R CB -0.336 29.994 30.300 0.049 0.000 1.056 41 R HN 0.308 nan 8.270 nan 0.000 0.506 42 A N 1.359 124.211 122.820 0.053 0.000 2.488 42 A HA 0.376 4.699 4.320 0.004 0.000 0.249 42 A C 0.097 177.707 177.584 0.043 0.000 1.083 42 A CA 0.286 52.347 52.037 0.040 0.000 0.768 42 A CB 0.118 19.134 19.000 0.027 0.000 1.017 42 A HN 0.529 nan 8.150 nan 0.000 0.496 43 T N -0.054 114.505 114.554 0.008 0.000 2.906 43 T HA 0.655 5.008 4.350 0.004 0.000 0.295 43 T C -0.832 173.835 174.700 -0.054 0.000 1.061 43 T CA -0.883 61.173 62.100 -0.074 0.000 1.000 43 T CB 1.580 70.374 68.868 -0.123 0.000 1.103 43 T HN 0.624 nan 8.240 nan 0.000 0.486 44 N N 0.545 119.194 118.700 -0.086 0.000 2.549 44 N HA 0.361 5.103 4.740 0.004 0.000 0.290 44 N C -1.990 173.525 175.510 0.009 0.000 1.122 44 N CA -0.648 52.398 53.050 -0.007 0.000 0.885 44 N CB 1.242 39.740 38.487 0.019 0.000 1.455 44 N HN 0.759 nan 8.380 nan 0.000 0.521 45 Y N 3.203 123.459 120.300 -0.073 0.000 2.335 45 Y HA 0.397 4.948 4.550 0.003 0.000 0.331 45 Y C -0.449 175.441 175.900 -0.017 0.000 1.094 45 Y CA -0.376 57.691 58.100 -0.055 0.000 1.253 45 Y CB 0.644 39.080 38.460 -0.041 0.000 1.203 45 Y HN 0.475 nan 8.280 nan 0.000 0.508 46 N N 6.221 124.519 118.700 -0.669 0.000 2.699 46 N HA 0.226 4.969 4.740 0.004 0.000 0.232 46 N C 0.486 175.501 175.510 -0.824 0.000 1.027 46 N CA 0.294 53.037 53.050 -0.511 0.000 0.920 46 N CB 1.583 39.916 38.487 -0.258 0.000 1.148 46 N HN 0.868 nan 8.380 nan 0.000 0.509 47 A N 1.818 124.222 122.820 -0.693 0.000 2.032 47 A HA -0.115 4.208 4.320 0.004 0.000 0.221 47 A C 2.096 179.573 177.584 -0.178 0.000 1.165 47 A CA 1.916 53.731 52.037 -0.369 0.000 0.645 47 A CB -0.545 18.471 19.000 0.027 0.000 0.807 47 A HN 0.605 nan 8.150 nan 0.000 0.453 48 G N 0.235 108.938 108.800 -0.161 0.000 2.408 48 G HA2 -0.175 3.787 3.960 0.004 0.000 0.217 48 G HA3 -0.175 3.787 3.960 0.004 0.000 0.217 48 G C 1.030 175.885 174.900 -0.075 0.000 1.150 48 G CA 1.388 46.438 45.100 -0.084 0.000 0.776 48 G HN 0.717 nan 8.290 nan 0.000 0.542 49 D N -1.770 118.562 120.400 -0.113 0.000 2.527 49 D HA 0.056 4.699 4.640 0.004 0.000 0.224 49 D C 0.947 177.201 176.300 -0.076 0.000 1.217 49 D CA -0.469 53.487 54.000 -0.073 0.000 0.819 49 D CB -0.209 40.560 40.800 -0.051 0.000 1.061 49 D HN 0.264 nan 8.370 nan 0.000 0.515 50 R N 0.027 120.450 120.500 -0.128 0.000 3.776 50 R HA -0.134 4.209 4.340 0.004 0.000 0.312 50 R C -0.199 176.128 176.300 0.045 0.000 1.181 50 R CA 0.997 57.093 56.100 -0.008 0.000 0.836 50 R CB -2.825 27.532 30.300 0.096 0.000 1.324 50 R HN 0.500 nan 8.270 nan 0.000 0.501 51 S N -1.122 114.531 115.700 -0.078 0.000 2.704 51 S HA 0.767 5.239 4.470 0.004 0.000 0.305 51 S C 0.020 174.628 174.600 0.013 0.000 1.107 51 S CA -0.619 57.589 58.200 0.012 0.000 0.993 51 S CB 2.873 66.063 63.200 -0.016 0.000 1.110 51 S HN 0.093 nan 8.310 nan 0.000 0.534 52 T N 1.532 116.139 114.554 0.089 0.000 2.886 52 T HA 0.470 4.822 4.350 0.004 0.000 0.292 52 T C -1.720 172.927 174.700 -0.089 0.000 1.012 52 T CA -0.725 61.344 62.100 -0.052 0.000 0.982 52 T CB 1.377 70.128 68.868 -0.196 0.000 1.018 52 T HN 0.624 nan 8.240 nan 0.000 0.451 53 D N 1.923 122.254 120.400 -0.114 0.000 2.225 53 D HA 0.351 4.994 4.640 0.004 0.000 0.248 53 D C -0.871 175.388 176.300 -0.068 0.000 1.096 53 D CA 0.030 54.065 54.000 0.058 0.000 0.863 53 D CB 1.104 41.973 40.800 0.116 0.000 1.156 53 D HN 0.432 nan 8.370 nan 0.000 0.450 54 Y N 0.400 120.806 120.300 0.177 0.000 2.376 54 Y HA 0.493 5.046 4.550 0.005 0.000 0.340 54 Y C 1.160 177.139 175.900 0.131 0.000 0.965 54 Y CA -0.333 57.852 58.100 0.141 0.000 1.078 54 Y CB 2.097 40.636 38.460 0.132 0.000 1.193 54 Y HN 0.654 nan 8.280 nan 0.000 0.452 55 G N 1.997 110.940 108.800 0.238 0.000 2.681 55 G HA2 -0.293 3.669 3.960 0.004 0.000 0.220 55 G HA3 -0.293 3.669 3.960 0.004 0.000 0.220 55 G C 0.612 175.531 174.900 0.031 0.000 1.353 55 G CA -0.081 45.097 45.100 0.129 0.000 0.872 55 G HN 0.841 nan 8.290 nan 0.000 0.557 56 I N -0.896 119.610 120.570 -0.107 0.000 2.361 56 I HA 0.013 4.185 4.170 0.004 0.000 0.251 56 I C 1.929 177.801 176.117 -0.408 0.000 1.133 56 I CA 1.758 62.873 61.300 -0.309 0.000 1.413 56 I CB -0.140 37.565 38.000 -0.492 0.000 1.073 56 I HN 0.365 nan 8.210 nan 0.000 0.424 57 F N 0.774 120.744 119.950 0.032 0.000 2.664 57 F HA 0.230 4.760 4.527 0.005 0.000 0.303 57 F C 0.721 176.621 175.800 0.166 0.000 1.092 57 F CA -0.520 57.472 58.000 -0.013 0.000 1.305 57 F CB -0.290 38.713 39.000 0.006 0.000 1.054 57 F HN -0.005 nan 8.300 nan 0.000 0.565 58 Q N 1.151 121.127 119.800 0.293 0.000 2.437 58 Q HA -0.218 4.124 4.340 0.004 0.000 0.354 58 Q C -0.164 176.121 176.000 0.476 0.000 1.402 58 Q CA 0.611 56.609 55.803 0.324 0.000 1.020 58 Q CB -1.658 27.236 28.738 0.260 0.000 1.220 58 Q HN 0.464 nan 8.270 nan 0.000 0.368 59 I N 1.024 121.876 120.570 0.471 0.000 2.529 59 I HA 0.072 4.244 4.170 0.004 0.000 0.284 59 I C 1.269 177.661 176.117 0.459 0.000 1.082 59 I CA -0.041 61.528 61.300 0.450 0.000 1.406 59 I CB 0.627 38.850 38.000 0.372 0.000 1.405 59 I HN 0.169 nan 8.210 nan 0.000 0.548 60 N N 3.598 122.598 118.700 0.500 0.000 2.488 60 N HA 0.012 4.755 4.740 0.004 0.000 0.274 60 N C 0.983 176.737 175.510 0.406 0.000 1.111 60 N CA -0.084 53.237 53.050 0.451 0.000 0.974 60 N CB 1.292 40.038 38.487 0.431 0.000 1.089 60 N HN 0.711 nan 8.380 nan 0.000 0.465 61 S N 3.314 119.201 115.700 0.312 0.000 2.507 61 S HA -0.105 4.368 4.470 0.004 0.000 0.235 61 S C 1.687 176.278 174.600 -0.014 0.000 0.988 61 S CA 0.446 58.769 58.200 0.205 0.000 0.944 61 S CB 0.009 63.393 63.200 0.307 0.000 0.762 61 S HN 0.691 nan 8.310 nan 0.000 0.526 62 R N -0.201 120.195 120.500 -0.173 0.000 2.115 62 R HA 0.015 4.358 4.340 0.004 0.000 0.226 62 R C 1.048 176.853 176.300 -0.825 0.000 1.100 62 R CA 1.407 57.174 56.100 -0.555 0.000 0.980 62 R CB -0.083 29.703 30.300 -0.858 0.000 0.875 62 R HN 0.624 nan 8.270 nan 0.000 0.445 63 Y N -3.465 116.626 120.300 -0.349 0.000 2.585 63 Y HA 0.177 4.729 4.550 0.004 0.000 0.272 63 Y C 1.184 176.549 175.900 -0.891 0.000 1.119 63 Y CA -0.508 57.127 58.100 -0.774 0.000 1.255 63 Y CB -0.079 37.597 38.460 -1.307 0.000 1.284 63 Y HN 0.003 nan 8.280 nan 0.000 0.499 64 W N 0.114 121.491 121.300 0.128 0.000 2.640 64 W HA 0.295 4.957 4.660 0.004 0.000 0.271 64 W C 0.548 177.077 176.519 0.017 0.000 1.218 64 W CA -0.019 57.361 57.345 0.058 0.000 1.382 64 W CB 0.015 29.521 29.460 0.077 0.000 1.067 64 W HN -0.000 nan 8.180 nan 0.000 0.590 65 c N -0.210 118.507 118.600 0.195 0.000 2.971 65 c HA 0.687 5.259 4.570 0.004 0.000 0.310 65 c C -0.552 173.551 174.090 0.022 0.000 1.285 65 c CA -1.335 55.047 56.329 0.089 0.000 1.593 65 c CB 0.995 43.541 42.510 0.058 0.000 2.076 65 c HN 0.186 nan 8.230 nan 0.000 0.472 66 N N 0.928 119.622 118.700 -0.010 0.000 2.425 66 N HA 0.477 5.220 4.740 0.004 0.000 0.268 66 N C -0.054 175.430 175.510 -0.044 0.000 0.991 66 N CA -0.101 52.939 53.050 -0.017 0.000 0.931 66 N CB 1.034 39.520 38.487 -0.002 0.000 1.130 66 N HN 0.858 nan 8.380 nan 0.000 0.493 67 D N 1.999 122.392 120.400 -0.012 0.000 2.503 67 D HA 0.200 4.843 4.640 0.004 0.000 0.218 67 D C 1.161 177.480 176.300 0.032 0.000 1.183 67 D CA 0.152 54.153 54.000 0.003 0.000 0.827 67 D CB -0.362 40.484 40.800 0.077 0.000 1.034 67 D HN 0.675 nan 8.370 nan 0.000 0.510 68 G N 1.977 110.789 108.800 0.020 0.000 2.270 68 G HA2 -0.439 3.524 3.960 0.004 0.000 0.268 68 G HA3 -0.439 3.524 3.960 0.004 0.000 0.268 68 G C 0.942 175.858 174.900 0.027 0.000 0.982 68 G CA 1.058 46.169 45.100 0.019 0.000 0.628 68 G HN 0.626 nan 8.290 nan 0.000 0.544 69 K N -0.536 119.892 120.400 0.047 0.000 2.413 69 K HA 0.386 4.708 4.320 0.004 0.000 0.204 69 K C 0.089 176.724 176.600 0.060 0.000 1.041 69 K CA 0.285 56.603 56.287 0.051 0.000 1.082 69 K CB 0.547 33.081 32.500 0.058 0.000 0.871 69 K HN 0.174 nan 8.250 nan 0.000 0.535 70 T N 3.921 118.505 114.554 0.050 0.000 2.744 70 T HA 0.293 4.645 4.350 0.004 0.000 0.291 70 T C -2.592 172.102 174.700 -0.011 0.000 0.957 70 T CA -1.548 60.570 62.100 0.031 0.000 1.002 70 T CB 1.336 70.216 68.868 0.020 0.000 0.919 70 T HN 0.004 nan 8.240 nan 0.000 0.468 71 P HA 0.194 nan 4.420 nan 0.000 0.265 71 P C 0.985 178.249 177.300 -0.060 0.000 1.193 71 P CA 0.409 63.492 63.100 -0.028 0.000 0.765 71 P CB 0.235 31.924 31.700 -0.018 0.000 0.823 72 G N 2.168 110.936 108.800 -0.054 0.000 2.416 72 G HA2 -0.120 3.842 3.960 0.004 0.000 0.301 72 G HA3 -0.120 3.842 3.960 0.004 0.000 0.301 72 G C 0.463 175.294 174.900 -0.116 0.000 0.985 72 G CA 0.177 45.235 45.100 -0.070 0.000 0.934 72 G HN 0.829 nan 8.290 nan 0.000 0.513 73 A N -1.256 121.492 122.820 -0.121 0.000 2.286 73 A HA 0.906 5.228 4.320 0.004 0.000 0.286 73 A C 0.690 178.189 177.584 -0.142 0.000 1.097 73 A CA 0.146 52.076 52.037 -0.179 0.000 0.821 73 A CB 1.378 20.291 19.000 -0.146 0.000 1.076 73 A HN 1.833 nan 8.150 nan 0.000 0.490 74 V N -0.915 118.888 119.914 -0.185 0.000 3.166 74 V HA 0.761 4.884 4.120 0.004 0.000 0.317 74 V C -0.322 175.697 176.094 -0.125 0.000 1.136 74 V CA -0.867 61.355 62.300 -0.130 0.000 1.035 74 V CB 2.029 33.773 31.823 -0.131 0.000 1.110 74 V HN 0.829 nan 8.190 nan 0.000 0.450 75 N N 0.378 119.035 118.700 -0.072 0.000 2.765 75 N HA 0.524 5.266 4.740 0.004 0.000 0.277 75 N C 0.594 176.036 175.510 -0.113 0.000 1.750 75 N CA 0.213 53.239 53.050 -0.040 0.000 0.827 75 N CB 0.937 39.443 38.487 0.032 0.000 1.200 75 N HN 0.999 nan 8.380 nan 0.000 0.494 76 A N 0.112 122.827 122.820 -0.175 0.000 1.978 76 A HA -0.119 4.204 4.320 0.004 0.000 0.220 76 A C 1.929 179.295 177.584 -0.363 0.000 1.170 76 A CA 1.254 53.144 52.037 -0.246 0.000 0.636 76 A CB -0.578 18.338 19.000 -0.139 0.000 0.810 76 A HN 0.640 nan 8.150 nan 0.000 0.448 77 c N -1.594 116.961 118.600 -0.075 0.000 2.522 77 c HA 0.182 4.754 4.570 0.004 0.000 0.271 77 c C 0.647 174.688 174.090 -0.083 0.000 1.425 77 c CA 0.245 56.552 56.329 -0.038 0.000 1.751 77 c CB -2.132 40.455 42.510 0.127 0.000 1.775 77 c HN 0.800 nan 8.230 nan 0.000 0.557 78 H N -1.001 118.120 119.070 0.086 0.000 2.677 78 H HA -0.145 4.414 4.556 0.004 0.000 0.321 78 H C -0.406 174.947 175.328 0.041 0.000 1.171 78 H CA 0.200 56.278 56.048 0.050 0.000 1.139 78 H CB -1.663 28.124 29.762 0.042 0.000 1.515 78 H HN 0.466 nan 8.280 nan 0.000 0.423 79 L N -0.464 120.823 121.223 0.106 0.000 2.409 79 L HA 0.479 4.822 4.340 0.004 0.000 0.255 79 L C 0.207 177.093 176.870 0.026 0.000 1.027 79 L CA -0.970 53.909 54.840 0.064 0.000 0.834 79 L CB 2.203 44.295 42.059 0.055 0.000 1.426 79 L HN 0.185 nan 8.230 nan 0.000 0.411 80 S N -0.698 115.001 115.700 -0.001 0.000 2.562 80 S HA 0.131 4.604 4.470 0.004 0.000 0.275 80 S C 0.990 175.529 174.600 -0.102 0.000 1.281 80 S CA -0.682 57.491 58.200 -0.044 0.000 1.045 80 S CB 1.095 64.273 63.200 -0.036 0.000 0.962 80 S HN 0.694 nan 8.310 nan 0.000 0.503 81 c N 3.336 121.804 118.600 -0.221 0.000 2.419 81 c HA -0.023 4.550 4.570 0.004 0.000 0.283 81 c C 3.023 176.887 174.090 -0.376 0.000 1.373 81 c CA 1.021 57.073 56.329 -0.462 0.000 1.781 81 c CB -1.804 40.042 42.510 -1.106 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 0.970 116.539 115.700 -0.218 0.000 2.400 82 S HA -0.159 4.314 4.470 0.004 0.000 0.232 82 S C 2.020 176.598 174.600 -0.037 0.000 1.025 82 S CA 1.506 59.651 58.200 -0.092 0.000 0.993 82 S CB -0.249 62.925 63.200 -0.043 0.000 0.808 82 S HN 0.657 nan 8.310 nan 0.000 0.478 83 A N 0.866 123.665 122.820 -0.035 0.000 2.070 83 A HA 0.122 4.445 4.320 0.004 0.000 0.220 83 A C 1.800 179.397 177.584 0.021 0.000 1.159 83 A CA 0.992 53.029 52.037 0.001 0.000 0.656 83 A CB -0.511 18.494 19.000 0.007 0.000 0.800 83 A HN 0.604 nan 8.150 nan 0.000 0.453 84 L N -0.844 120.391 121.223 0.021 0.000 2.627 84 L HA 0.199 4.542 4.340 0.004 0.000 0.232 84 L C 0.866 177.792 176.870 0.095 0.000 1.150 84 L CA 0.028 54.911 54.840 0.072 0.000 0.917 84 L CB -0.067 42.060 42.059 0.114 0.000 1.104 84 L HN 0.314 nan 8.230 nan 0.000 0.445 85 L N -1.111 120.158 121.223 0.076 0.000 2.906 85 L HA 0.219 4.561 4.340 0.004 0.000 0.255 85 L C 0.614 177.521 176.870 0.062 0.000 1.166 85 L CA -0.135 54.760 54.840 0.091 0.000 0.977 85 L CB 0.357 42.485 42.059 0.114 0.000 1.313 85 L HN 0.294 nan 8.230 nan 0.000 0.549 86 Q N 0.053 119.883 119.800 0.050 0.000 2.396 86 Q HA 0.039 4.381 4.340 0.004 0.000 0.221 86 Q C 0.119 176.148 176.000 0.049 0.000 1.025 86 Q CA -0.422 55.404 55.803 0.039 0.000 0.946 86 Q CB 1.160 29.918 28.738 0.032 0.000 1.224 86 Q HN 0.000 nan 8.270 nan 0.000 0.539 87 D N 0.096 120.517 120.400 0.033 0.000 2.194 87 D HA -0.087 4.555 4.640 0.004 0.000 0.204 87 D C 0.128 176.477 176.300 0.081 0.000 0.964 87 D CA 0.821 54.838 54.000 0.030 0.000 0.846 87 D CB 0.045 40.827 40.800 -0.029 0.000 0.962 87 D HN 0.347 nan 8.370 nan 0.000 0.490 88 N N 1.480 120.217 118.700 0.061 0.000 2.401 88 N HA 0.010 4.752 4.740 0.004 0.000 0.255 88 N C 0.994 176.548 175.510 0.072 0.000 1.110 88 N CA -0.094 52.999 53.050 0.072 0.000 0.949 88 N CB 0.690 39.199 38.487 0.038 0.000 1.110 88 N HN 0.142 nan 8.380 nan 0.000 0.490 89 I N 1.458 122.080 120.570 0.086 0.000 3.646 89 I HA 0.125 4.298 4.170 0.004 0.000 0.301 89 I C 1.565 177.684 176.117 0.003 0.000 1.276 89 I CA -0.149 61.165 61.300 0.023 0.000 1.254 89 I CB -0.092 37.869 38.000 -0.065 0.000 1.020 89 I HN 0.316 nan 8.210 nan 0.000 0.473 90 A N 2.127 124.950 122.820 0.005 0.000 1.892 90 A HA -0.240 4.083 4.320 0.004 0.000 0.218 90 A C 1.972 179.548 177.584 -0.013 0.000 1.188 90 A CA 2.369 54.397 52.037 -0.014 0.000 0.631 90 A CB -0.627 18.368 19.000 -0.008 0.000 0.822 90 A HN 0.532 nan 8.150 nan 0.000 0.447 91 D N -0.226 120.179 120.400 0.008 0.000 2.117 91 D HA 0.002 4.644 4.640 0.004 0.000 0.198 91 D C 2.265 178.584 176.300 0.032 0.000 0.982 91 D CA 1.377 55.387 54.000 0.016 0.000 0.828 91 D CB -0.463 40.353 40.800 0.027 0.000 0.967 91 D HN 0.438 nan 8.370 nan 0.000 0.464 92 A N 0.867 123.723 122.820 0.059 0.000 1.940 92 A HA -0.139 4.183 4.320 0.004 0.000 0.219 92 A C 2.540 180.215 177.584 0.152 0.000 1.176 92 A CA 1.140 53.258 52.037 0.134 0.000 0.631 92 A CB -0.704 18.373 19.000 0.129 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.446 93 V N -0.365 119.587 119.914 0.062 0.000 2.358 93 V HA -0.195 3.928 4.120 0.004 0.000 0.246 93 V C 3.045 179.002 176.094 -0.228 0.000 1.047 93 V CA 1.784 64.018 62.300 -0.110 0.000 1.035 93 V CB -1.074 30.652 31.823 -0.163 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.212 121.526 122.820 -0.137 0.000 1.933 94 A HA -0.295 4.028 4.320 0.004 0.000 0.218 94 A C 2.399 179.920 177.584 -0.105 0.000 1.175 94 A CA 2.146 54.104 52.037 -0.131 0.000 0.628 94 A CB -1.129 17.836 19.000 -0.059 0.000 0.814 94 A HN 0.610 nan 8.150 nan 0.000 0.444 95 c N -0.935 117.634 118.600 -0.052 0.000 2.457 95 c HA 0.229 4.801 4.570 0.004 0.000 0.278 95 c C 3.147 177.167 174.090 -0.117 0.000 1.309 95 c CA 0.928 57.240 56.329 -0.028 0.000 1.735 95 c CB -1.281 41.261 42.510 0.053 0.000 1.992 95 c HN 0.670 nan 8.230 nan 0.000 0.493 96 A N 0.513 123.246 122.820 -0.145 0.000 1.933 96 A HA -0.173 4.149 4.320 0.004 0.000 0.218 96 A C 2.203 179.687 177.584 -0.165 0.000 1.175 96 A CA 1.785 53.708 52.037 -0.189 0.000 0.628 96 A CB -0.585 18.040 19.000 -0.625 0.000 0.814 96 A HN 0.751 nan 8.150 nan 0.000 0.444 97 K N -0.857 119.363 120.400 -0.299 0.000 2.103 97 K HA -0.202 4.120 4.320 0.004 0.000 0.207 97 K C 2.314 178.935 176.600 0.035 0.000 1.048 97 K CA 1.607 57.741 56.287 -0.255 0.000 0.930 97 K CB -0.148 31.976 32.500 -0.626 0.000 0.716 97 K HN 0.377 nan 8.250 nan 0.000 0.444 98 R N 1.382 121.853 120.500 -0.048 0.000 2.070 98 R HA -0.108 4.234 4.340 0.004 0.000 0.233 98 R C 1.937 178.169 176.300 -0.114 0.000 1.137 98 R CA 1.464 57.562 56.100 -0.003 0.000 0.945 98 R CB -0.834 29.483 30.300 0.029 0.000 0.845 98 R HN -0.044 nan 8.270 nan 0.000 0.430 99 V N 0.930 120.568 119.914 -0.461 0.000 2.282 99 V HA -0.269 3.853 4.120 0.004 0.000 0.249 99 V C 2.252 178.128 176.094 -0.364 0.000 1.057 99 V CA 2.023 63.786 62.300 -0.895 0.000 1.032 99 V CB -0.804 30.296 31.823 -1.204 0.000 0.645 99 V HN 0.494 nan 8.190 nan 0.000 0.447 100 V N -1.893 117.954 119.914 -0.112 0.000 3.510 100 V HA 0.038 4.160 4.120 0.004 0.000 0.270 100 V C 2.095 178.199 176.094 0.017 0.000 1.201 100 V CA 1.221 63.514 62.300 -0.011 0.000 1.166 100 V CB -0.997 30.906 31.823 0.135 0.000 0.825 100 V HN 0.388 nan 8.190 nan 0.000 0.484 101 R N 0.201 120.728 120.500 0.045 0.000 2.307 101 R HA 0.098 4.440 4.340 0.004 0.000 0.199 101 R C 0.177 176.491 176.300 0.024 0.000 1.000 101 R CA 0.308 56.436 56.100 0.046 0.000 1.023 101 R CB 0.004 30.357 30.300 0.087 0.000 0.908 101 R HN 0.559 nan 8.270 nan 0.000 0.473 102 D N -0.235 120.177 120.400 0.020 0.000 2.329 102 D HA 0.052 4.695 4.640 0.004 0.000 0.246 102 D C -1.262 175.025 176.300 -0.023 0.000 1.111 102 D CA -1.785 52.229 54.000 0.022 0.000 0.941 102 D CB 0.863 41.699 40.800 0.061 0.000 1.169 102 D HN -0.134 nan 8.370 nan 0.000 0.441 103 P HA -0.242 nan 4.420 nan 0.000 0.216 103 P C 0.890 178.157 177.300 -0.055 0.000 1.154 103 P CA 1.504 64.581 63.100 -0.037 0.000 0.865 103 P CB 0.311 31.994 31.700 -0.029 0.000 0.789 104 Q N -0.710 119.051 119.800 -0.065 0.000 2.226 104 Q HA 0.002 4.345 4.340 0.004 0.000 0.204 104 Q C 1.587 177.513 176.000 -0.123 0.000 0.975 104 Q CA 0.968 56.722 55.803 -0.082 0.000 0.866 104 Q CB -0.521 28.164 28.738 -0.089 0.000 0.915 104 Q HN 0.339 nan 8.270 nan 0.000 0.440 105 G N 1.181 109.900 108.800 -0.134 0.000 2.556 105 G HA2 -0.387 3.576 3.960 0.004 0.000 0.283 105 G HA3 -0.387 3.576 3.960 0.004 0.000 0.283 105 G C 0.538 175.296 174.900 -0.237 0.000 1.177 105 G CA 0.212 45.208 45.100 -0.174 0.000 0.978 105 G HN 0.364 nan 8.290 nan 0.000 0.554 106 I N 1.765 122.101 120.570 -0.390 0.000 2.567 106 I HA 0.032 4.205 4.170 0.004 0.000 0.257 106 I C 2.612 178.491 176.117 -0.398 0.000 1.184 106 I CA 1.912 62.879 61.300 -0.555 0.000 1.451 106 I CB -0.237 37.033 38.000 -1.217 0.000 1.089 106 I HN 0.481 nan 8.210 nan 0.000 0.441 107 R N 0.389 120.709 120.500 -0.301 0.000 2.328 107 R HA 0.004 4.347 4.340 0.004 0.000 0.207 107 R C 2.189 178.510 176.300 0.035 0.000 1.056 107 R CA 0.744 56.846 56.100 0.003 0.000 1.016 107 R CB -0.454 29.873 30.300 0.046 0.000 0.872 107 R HN 0.452 nan 8.270 nan 0.000 0.471 108 A N 0.556 123.316 122.820 -0.101 0.000 2.076 108 A HA -0.128 4.194 4.320 0.004 0.000 0.220 108 A C 0.298 177.772 177.584 -0.183 0.000 1.160 108 A CA 0.641 52.535 52.037 -0.238 0.000 0.653 108 A CB -0.132 18.551 19.000 -0.528 0.000 0.801 108 A HN 0.285 nan 8.150 nan 0.000 0.455 109 W N -0.201 121.112 121.300 0.023 0.000 2.314 109 W HA 0.395 5.057 4.660 0.004 0.000 0.310 109 W C 0.617 177.223 176.519 0.145 0.000 1.075 109 W CA -0.844 56.557 57.345 0.094 0.000 1.253 109 W CB 1.273 30.801 29.460 0.112 0.000 1.238 109 W HN -0.048 nan 8.180 nan 0.000 0.440 110 V N 3.713 123.810 119.914 0.305 0.000 2.407 110 V HA -0.305 3.817 4.120 0.004 0.000 0.248 110 V C 2.304 178.511 176.094 0.189 0.000 1.055 110 V CA 2.488 64.913 62.300 0.208 0.000 1.049 110 V CB -1.005 30.895 31.823 0.128 0.000 0.662 110 V HN 0.723 nan 8.190 nan 0.000 0.455 111 A N -0.882 122.068 122.820 0.216 0.000 2.024 111 A HA -0.289 4.033 4.320 0.004 0.000 0.220 111 A C 1.925 179.563 177.584 0.091 0.000 1.164 111 A CA 1.894 54.006 52.037 0.125 0.000 0.643 111 A CB -0.870 18.232 19.000 0.170 0.000 0.806 111 A HN 0.768 nan 8.150 nan 0.000 0.451 112 W N 0.642 121.974 121.300 0.052 0.000 2.358 112 W HA -0.175 4.488 4.660 0.004 0.000 0.303 112 W C 2.234 178.736 176.519 -0.029 0.000 1.208 112 W CA 1.930 59.275 57.345 0.000 0.000 1.274 112 W CB -0.147 29.326 29.460 0.021 0.000 1.138 112 W HN 0.253 nan 8.180 nan 0.000 0.515 113 R N 0.190 120.714 120.500 0.041 0.000 2.081 113 R HA -0.165 4.177 4.340 0.004 0.000 0.235 113 R C 2.018 178.162 176.300 -0.259 0.000 1.131 113 R CA 1.915 57.923 56.100 -0.154 0.000 0.960 113 R CB -0.672 29.665 30.300 0.062 0.000 0.856 113 R HN 0.182 nan 8.270 nan 0.000 0.436 114 N N 0.178 118.765 118.700 -0.188 0.000 2.171 114 N HA -0.098 4.644 4.740 0.004 0.000 0.184 114 N C 1.247 176.552 175.510 -0.342 0.000 1.021 114 N CA 1.174 54.089 53.050 -0.225 0.000 0.854 114 N CB 0.053 38.433 38.487 -0.179 0.000 0.994 114 N HN 0.246 nan 8.380 nan 0.000 0.426 115 R N -0.932 119.302 120.500 -0.442 0.000 2.404 115 R HA 0.352 4.695 4.340 0.004 0.000 0.237 115 R C 0.974 177.016 176.300 -0.429 0.000 0.907 115 R CA 0.130 55.878 56.100 -0.585 0.000 1.063 115 R CB -0.188 29.392 30.300 -1.201 0.000 1.134 115 R HN 0.227 nan 8.270 nan 0.000 0.529 116 c N 0.162 118.449 118.600 -0.522 0.000 2.683 116 c HA 0.184 4.756 4.570 0.004 0.000 0.491 116 c C 1.188 174.854 174.090 -0.707 0.000 1.342 116 c CA -0.346 55.660 56.329 -0.538 0.000 2.476 116 c CB 0.096 42.216 42.510 -0.651 0.000 3.150 116 c HN 0.421 nan 8.230 nan 0.000 0.551 117 Q N 2.143 121.246 119.800 -1.161 0.000 2.286 117 Q HA 0.004 4.347 4.340 0.004 0.000 0.290 117 Q C 0.021 175.780 176.000 -0.402 0.000 1.049 117 Q CA 0.988 56.216 55.803 -0.958 0.000 0.923 117 Q CB -0.114 28.019 28.738 -1.008 0.000 1.183 117 Q HN 0.681 nan 8.270 nan 0.000 0.383 118 N N 1.576 120.143 118.700 -0.221 0.000 2.753 118 N HA -0.237 4.505 4.740 0.004 0.000 0.251 118 N C -0.944 174.508 175.510 -0.097 0.000 1.097 118 N CA 0.695 53.676 53.050 -0.115 0.000 0.786 118 N CB -0.445 37.980 38.487 -0.103 0.000 1.137 118 N HN 0.563 nan 8.380 nan 0.000 0.566 119 R N 0.269 120.705 120.500 -0.106 0.000 2.856 119 R HA 0.295 4.637 4.340 0.004 0.000 0.258 119 R C -0.604 175.699 176.300 0.004 0.000 1.066 119 R CA -0.838 55.229 56.100 -0.054 0.000 1.045 119 R CB 0.693 30.955 30.300 -0.063 0.000 1.178 119 R HN -0.042 nan 8.270 nan 0.000 0.499 120 D N 1.879 122.293 120.400 0.022 0.000 2.402 120 D HA 0.041 4.683 4.640 0.004 0.000 0.235 120 D C 0.747 177.101 176.300 0.090 0.000 1.226 120 D CA -0.152 53.872 54.000 0.041 0.000 0.918 120 D CB 0.979 41.789 40.800 0.016 0.000 1.043 120 D HN 0.381 nan 8.370 nan 0.000 0.506 121 V N 1.895 121.900 119.914 0.151 0.000 3.633 121 V HA 0.195 4.317 4.120 0.004 0.000 0.283 121 V C 1.914 178.171 176.094 0.271 0.000 1.305 121 V CA 0.037 62.529 62.300 0.320 0.000 1.153 121 V CB -0.472 31.556 31.823 0.341 0.000 0.950 121 V HN 0.263 nan 8.190 nan 0.000 0.432 122 R N 1.668 122.241 120.500 0.123 0.000 2.105 122 R HA -0.201 4.141 4.340 0.004 0.000 0.239 122 R C 2.431 178.756 176.300 0.042 0.000 1.135 122 R CA 2.166 58.317 56.100 0.085 0.000 0.967 122 R CB -0.381 29.947 30.300 0.046 0.000 0.861 122 R HN 0.882 nan 8.270 nan 0.000 0.442 123 Q N -0.758 119.006 119.800 -0.059 0.000 2.297 123 Q HA -0.204 4.138 4.340 0.004 0.000 0.208 123 Q C 1.008 176.891 176.000 -0.196 0.000 0.981 123 Q CA 1.612 57.314 55.803 -0.168 0.000 0.876 123 Q CB -0.411 28.157 28.738 -0.284 0.000 0.921 123 Q HN 0.420 nan 8.270 nan 0.000 0.446 124 Y N 0.908 121.257 120.300 0.082 0.000 2.373 124 Y HA -0.036 4.516 4.550 0.003 0.000 0.293 124 Y C 2.049 177.986 175.900 0.062 0.000 1.129 124 Y CA 1.001 59.157 58.100 0.093 0.000 1.226 124 Y CB 0.361 38.899 38.460 0.130 0.000 1.000 124 Y HN 0.221 nan 8.280 nan 0.000 0.549 125 V N -3.354 116.666 119.914 0.176 0.000 3.276 125 V HA 0.258 4.381 4.120 0.004 0.000 0.319 125 V C 0.140 176.271 176.094 0.062 0.000 1.427 125 V CA -0.453 61.912 62.300 0.109 0.000 1.102 125 V CB -0.192 31.698 31.823 0.112 0.000 1.020 125 V HN -0.057 nan 8.190 nan 0.000 0.456 126 Q N 1.829 121.655 119.800 0.044 0.000 2.313 126 Q HA 0.433 4.775 4.340 0.004 0.000 0.266 126 Q C 1.432 177.442 176.000 0.017 0.000 0.989 126 Q CA 1.260 57.077 55.803 0.023 0.000 0.890 126 Q CB 0.848 29.590 28.738 0.006 0.000 1.200 126 Q HN 0.945 nan 8.270 nan 0.000 0.396 127 G N 1.855 110.665 108.800 0.016 0.000 2.184 127 G HA2 -0.332 3.630 3.960 0.004 0.000 0.264 127 G HA3 -0.332 3.630 3.960 0.004 0.000 0.264 127 G C 0.806 175.713 174.900 0.012 0.000 0.975 127 G CA 0.291 45.398 45.100 0.011 0.000 0.642 127 G HN 0.665 nan 8.290 nan 0.000 0.536 128 c N 0.921 119.530 118.600 0.015 0.000 2.562 128 c HA 0.511 5.083 4.570 0.004 0.000 0.266 128 c C 2.310 176.408 174.090 0.012 0.000 1.382 128 c CA 0.525 56.861 56.329 0.012 0.000 1.742 128 c CB -1.068 41.450 42.510 0.012 0.000 1.812 128 c HN 2.095 nan 8.230 nan 0.000 0.559 129 G N 1.349 110.158 108.800 0.015 0.000 2.246 129 G HA2 -0.146 3.817 3.960 0.004 0.000 0.273 129 G HA3 -0.146 3.817 3.960 0.004 0.000 0.273 129 G C -0.011 174.899 174.900 0.016 0.000 1.055 129 G CA 0.561 45.670 45.100 0.014 0.000 0.851 129 G HN 0.889 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556