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 1ip3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDAKT 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 0.000 176.570 176.600 -0.050 0.000 0.988 1 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 1 K CB 0.000 32.363 32.500 -0.229 0.000 1.064 2 V N 2.509 122.393 119.914 -0.050 0.000 2.357 2 V HA 0.409 4.520 4.120 -0.015 0.000 0.284 2 V C -0.668 175.451 176.094 0.043 0.000 1.018 2 V CA -0.594 61.742 62.300 0.060 0.000 0.841 2 V CB 0.469 32.331 31.823 0.064 0.000 0.991 2 V HN 0.602 nan 8.190 nan 0.000 0.437 3 F N 2.889 122.853 119.950 0.024 0.000 2.459 3 F HA 0.237 4.754 4.527 -0.017 0.000 0.346 3 F C 1.011 176.787 175.800 -0.040 0.000 1.128 3 F CA 0.285 58.257 58.000 -0.047 0.000 1.268 3 F CB 0.612 39.526 39.000 -0.144 0.000 1.161 3 F HN 0.456 nan 8.300 nan 0.000 0.583 4 E N 3.504 123.778 120.200 0.123 0.000 2.349 4 E HA 0.107 4.448 4.350 -0.015 0.000 0.265 4 E C 1.105 177.674 176.600 -0.052 0.000 1.064 4 E CA -0.388 56.048 56.400 0.060 0.000 0.886 4 E CB 1.027 30.747 29.700 0.033 0.000 1.036 4 E HN 0.724 nan 8.360 nan 0.000 0.413 5 R N 2.554 123.007 120.500 -0.079 0.000 2.154 5 R HA -0.226 4.105 4.340 -0.015 0.000 0.236 5 R C 2.093 178.305 176.300 -0.147 0.000 1.121 5 R CA 2.773 58.755 56.100 -0.198 0.000 0.915 5 R CB -0.692 29.620 30.300 0.021 0.000 0.856 5 R HN 0.695 nan 8.270 nan 0.000 0.431 6 c N 0.513 119.084 118.600 -0.048 0.000 2.422 6 c HA -0.048 4.513 4.570 -0.015 0.000 0.279 6 c C 2.559 176.635 174.090 -0.023 0.000 1.305 6 c CA 0.768 57.081 56.329 -0.027 0.000 1.757 6 c CB -0.945 41.563 42.510 -0.003 0.000 1.962 6 c HN 0.660 nan 8.230 nan 0.000 0.499 7 E N 0.645 120.848 120.200 0.004 0.000 2.058 7 E HA -0.247 4.094 4.350 -0.015 0.000 0.194 7 E C 2.057 178.698 176.600 0.069 0.000 0.997 7 E CA 1.217 57.660 56.400 0.072 0.000 0.801 7 E CB -0.186 29.595 29.700 0.134 0.000 0.746 7 E HN 0.519 nan 8.360 nan 0.000 0.450 8 L N 0.908 122.096 121.223 -0.057 0.000 2.027 8 L HA -0.049 4.282 4.340 -0.015 0.000 0.206 8 L C 2.328 179.035 176.870 -0.270 0.000 1.074 8 L CA 2.142 56.746 54.840 -0.393 0.000 0.745 8 L CB -0.810 40.839 42.059 -0.685 0.000 0.898 8 L HN 0.170 nan 8.230 nan 0.000 0.433 9 A N -0.194 122.523 122.820 -0.171 0.000 1.892 9 A HA -0.259 4.051 4.320 -0.015 0.000 0.218 9 A C 2.416 179.966 177.584 -0.058 0.000 1.188 9 A CA 2.088 54.076 52.037 -0.081 0.000 0.631 9 A CB -0.594 18.392 19.000 -0.024 0.000 0.822 9 A HN 0.530 nan 8.150 nan 0.000 0.447 10 R N -1.152 119.323 120.500 -0.042 0.000 2.075 10 R HA -0.072 4.259 4.340 -0.015 0.000 0.232 10 R C 2.292 178.572 176.300 -0.035 0.000 1.126 10 R CA 1.722 57.809 56.100 -0.022 0.000 0.963 10 R CB -0.777 29.521 30.300 -0.002 0.000 0.858 10 R HN 0.543 nan 8.270 nan 0.000 0.435 11 T N 1.817 116.340 114.554 -0.052 0.000 2.708 11 T HA -0.085 4.256 4.350 -0.015 0.000 0.266 11 T C 1.924 176.557 174.700 -0.112 0.000 1.037 11 T CA 1.075 63.138 62.100 -0.061 0.000 1.146 11 T CB -0.169 68.662 68.868 -0.061 0.000 0.865 11 T HN 0.121 nan 8.240 nan 0.000 0.435 12 L N 0.657 121.783 121.223 -0.162 0.000 2.083 12 L HA -0.088 4.243 4.340 -0.015 0.000 0.209 12 L C 2.716 179.507 176.870 -0.132 0.000 1.083 12 L CA 1.311 56.043 54.840 -0.180 0.000 0.752 12 L CB -0.475 41.472 42.059 -0.187 0.000 0.899 12 L HN 0.226 nan 8.230 nan 0.000 0.433 13 K N 0.614 120.971 120.400 -0.073 0.000 2.057 13 K HA -0.232 4.078 4.320 -0.015 0.000 0.207 13 K C 2.345 178.923 176.600 -0.036 0.000 1.049 13 K CA 1.367 57.634 56.287 -0.033 0.000 0.931 13 K CB -0.037 32.459 32.500 -0.007 0.000 0.714 13 K HN 0.108 nan 8.250 nan 0.000 0.440 14 R N 0.658 121.134 120.500 -0.039 0.000 2.120 14 R HA -0.064 4.267 4.340 -0.015 0.000 0.234 14 R C 1.582 177.855 176.300 -0.045 0.000 1.123 14 R CA 1.131 57.212 56.100 -0.031 0.000 0.975 14 R CB -0.117 30.170 30.300 -0.022 0.000 0.866 14 R HN 0.228 nan 8.270 nan 0.000 0.446 15 L N 0.465 121.641 121.223 -0.078 0.000 2.645 15 L HA 0.217 4.548 4.340 -0.015 0.000 0.234 15 L C 0.781 177.575 176.870 -0.126 0.000 1.165 15 L CA 0.397 55.174 54.840 -0.104 0.000 0.944 15 L CB 0.250 42.229 42.059 -0.135 0.000 1.149 15 L HN 0.575 nan 8.230 nan 0.000 0.446 16 G N -0.286 108.466 108.800 -0.080 0.000 2.176 16 G HA2 -0.294 3.656 3.960 -0.015 0.000 0.252 16 G HA3 -0.294 3.656 3.960 -0.015 0.000 0.252 16 G C 0.825 175.698 174.900 -0.045 0.000 1.024 16 G CA 0.236 45.314 45.100 -0.037 0.000 0.755 16 G HN 0.197 nan 8.290 nan 0.000 0.507 17 M N -0.075 119.445 119.600 -0.133 0.000 2.476 17 M HA 0.121 4.592 4.480 -0.015 0.000 0.262 17 M C 0.945 177.333 176.300 0.148 0.000 1.111 17 M CA 0.328 55.504 55.300 -0.206 0.000 1.127 17 M CB -0.460 31.755 32.600 -0.643 0.000 1.376 17 M HN 0.269 nan 8.290 nan 0.000 0.465 18 D N 1.201 121.677 120.400 0.127 0.000 2.346 18 D HA 0.298 4.929 4.640 -0.015 0.000 0.267 18 D C 1.142 177.550 176.300 0.181 0.000 1.320 18 D CA 1.295 55.402 54.000 0.179 0.000 0.951 18 D CB -0.008 40.855 40.800 0.105 0.000 1.079 18 D HN 0.571 nan 8.370 nan 0.000 0.509 19 G N 3.554 112.486 108.800 0.218 0.000 2.157 19 G HA2 -0.320 3.631 3.960 -0.015 0.000 0.239 19 G HA3 -0.320 3.631 3.960 -0.015 0.000 0.239 19 G C 0.237 175.230 174.900 0.155 0.000 0.982 19 G CA 0.022 45.206 45.100 0.141 0.000 0.650 19 G HN 0.579 nan 8.290 nan 0.000 0.527 20 Y N 2.463 122.872 120.300 0.181 0.000 2.650 20 Y HA 0.360 4.901 4.550 -0.015 0.000 0.331 20 Y C 1.506 177.480 175.900 0.124 0.000 1.165 20 Y CA 0.571 58.767 58.100 0.160 0.000 1.473 20 Y CB 0.357 38.943 38.460 0.210 0.000 1.224 20 Y HN 0.319 nan 8.280 nan 0.000 0.533 21 R N 4.011 124.244 120.500 -0.446 0.000 3.758 21 R HA -0.212 4.119 4.340 -0.015 0.000 0.299 21 R C 1.045 177.270 176.300 -0.125 0.000 1.182 21 R CA 0.998 56.926 56.100 -0.285 0.000 0.809 21 R CB -2.108 28.074 30.300 -0.197 0.000 1.249 21 R HN 1.445 nan 8.270 nan 0.000 0.497 22 G N -0.596 108.156 108.800 -0.080 0.000 2.179 22 G HA2 -0.331 3.620 3.960 -0.015 0.000 0.260 22 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.260 22 G C 0.300 175.169 174.900 -0.052 0.000 0.977 22 G CA 0.318 45.388 45.100 -0.050 0.000 0.641 22 G HN 0.399 nan 8.290 nan 0.000 0.533 23 I N 2.757 123.290 120.570 -0.062 0.000 2.337 23 I HA 0.367 4.528 4.170 -0.015 0.000 0.291 23 I C 1.284 177.371 176.117 -0.049 0.000 1.046 23 I CA -0.046 61.131 61.300 -0.205 0.000 1.324 23 I CB 1.225 38.871 38.000 -0.590 0.000 1.409 23 I HN 0.339 nan 8.210 nan 0.000 0.494 24 S N 5.694 121.374 115.700 -0.034 0.000 2.584 24 S HA 0.095 4.555 4.470 -0.015 0.000 0.270 24 S C 0.953 175.650 174.600 0.162 0.000 1.346 24 S CA -0.708 57.538 58.200 0.077 0.000 1.018 24 S CB 1.224 64.466 63.200 0.069 0.000 0.899 24 S HN 0.618 nan 8.310 nan 0.000 0.542 25 L N 2.016 123.372 121.223 0.221 0.000 2.079 25 L HA 0.030 4.361 4.340 -0.015 0.000 0.210 25 L C 2.566 179.567 176.870 0.219 0.000 1.081 25 L CA 2.357 57.358 54.840 0.268 0.000 0.752 25 L CB -1.563 40.593 42.059 0.162 0.000 0.896 25 L HN 0.947 nan 8.230 nan 0.000 0.433 26 A N -0.679 122.240 122.820 0.165 0.000 1.933 26 A HA -0.209 4.102 4.320 -0.015 0.000 0.218 26 A C 2.148 179.800 177.584 0.114 0.000 1.175 26 A CA 1.799 53.939 52.037 0.172 0.000 0.628 26 A CB -0.724 18.387 19.000 0.186 0.000 0.814 26 A HN 0.622 nan 8.150 nan 0.000 0.444 27 N N -1.189 117.567 118.700 0.092 0.000 2.188 27 N HA -0.153 4.578 4.740 -0.015 0.000 0.184 27 N C 1.617 177.138 175.510 0.019 0.000 1.018 27 N CA 1.239 54.346 53.050 0.096 0.000 0.858 27 N CB -0.335 38.197 38.487 0.074 0.000 0.989 27 N HN 0.768 nan 8.380 nan 0.000 0.426 28 W N 1.206 122.496 121.300 -0.016 0.000 2.358 28 W HA -0.014 4.635 4.660 -0.018 0.000 0.303 28 W C 2.420 178.935 176.519 -0.007 0.000 1.208 28 W CA 0.200 57.503 57.345 -0.071 0.000 1.274 28 W CB -0.111 29.306 29.460 -0.072 0.000 1.138 28 W HN 0.002 nan 8.180 nan 0.000 0.515 29 M N -0.821 118.903 119.600 0.206 0.000 2.086 29 M HA -0.218 4.253 4.480 -0.015 0.000 0.261 29 M C 2.216 178.438 176.300 -0.129 0.000 1.067 29 M CA 1.310 56.669 55.300 0.098 0.000 1.116 29 M CB -1.991 30.683 32.600 0.122 0.000 1.348 29 M HN 0.192 nan 8.290 nan 0.000 0.407 30 c N 0.631 118.941 118.600 -0.482 0.000 2.425 30 c HA -0.159 4.402 4.570 -0.015 0.000 0.277 30 c C 2.842 176.943 174.090 0.019 0.000 1.280 30 c CA 0.891 56.827 56.329 -0.655 0.000 1.744 30 c CB -1.280 40.965 42.510 -0.442 0.000 1.989 30 c HN 0.538 nan 8.230 nan 0.000 0.491 31 L N 2.121 123.433 121.223 0.149 0.000 1.994 31 L HA 0.040 4.371 4.340 -0.015 0.000 0.208 31 L C 2.649 179.590 176.870 0.118 0.000 1.071 31 L CA 2.770 57.707 54.840 0.162 0.000 0.745 31 L CB -1.080 40.938 42.059 -0.067 0.000 0.892 31 L HN 0.326 nan 8.230 nan 0.000 0.431 32 A N -0.483 122.434 122.820 0.162 0.000 1.908 32 A HA -0.236 4.075 4.320 -0.015 0.000 0.218 32 A C 2.428 180.008 177.584 -0.006 0.000 1.181 32 A CA 1.941 54.044 52.037 0.110 0.000 0.627 32 A CB -0.729 18.356 19.000 0.142 0.000 0.818 32 A HN 0.478 nan 8.150 nan 0.000 0.445 33 K N -0.804 119.536 120.400 -0.100 0.000 2.002 33 K HA -0.197 4.114 4.320 -0.015 0.000 0.209 33 K C 1.798 178.135 176.600 -0.438 0.000 1.048 33 K CA 1.875 57.821 56.287 -0.569 0.000 0.930 33 K CB -0.451 31.789 32.500 -0.434 0.000 0.714 33 K HN 0.676 nan 8.250 nan 0.000 0.438 34 W N 1.522 122.771 121.300 -0.084 0.000 2.467 34 W HA -0.022 4.624 4.660 -0.024 0.000 0.275 34 W C 2.281 178.795 176.519 -0.008 0.000 1.239 34 W CA 0.131 57.456 57.345 -0.033 0.000 1.266 34 W CB 0.190 29.647 29.460 -0.004 0.000 1.112 34 W HN 0.160 nan 8.180 nan 0.000 0.576 35 E N -0.467 119.837 120.200 0.173 0.000 2.051 35 E HA -0.091 4.250 4.350 -0.015 0.000 0.189 35 E C 1.937 178.585 176.600 0.081 0.000 0.979 35 E CA 1.766 58.255 56.400 0.148 0.000 0.803 35 E CB -0.443 29.333 29.700 0.127 0.000 0.761 35 E HN 0.298 nan 8.360 nan 0.000 0.451 36 S N -2.284 113.416 115.700 0.001 0.000 2.817 36 S HA 0.321 4.782 4.470 -0.015 0.000 0.262 36 S C 1.246 175.793 174.600 -0.089 0.000 1.051 36 S CA 0.468 58.656 58.200 -0.020 0.000 1.185 36 S CB 0.909 64.108 63.200 -0.003 0.000 1.152 36 S HN 0.239 nan 8.310 nan 0.000 0.653 37 G N 1.528 110.190 108.800 -0.230 0.000 2.198 37 G HA2 -0.338 3.613 3.960 -0.015 0.000 0.260 37 G HA3 -0.338 3.613 3.960 -0.015 0.000 0.260 37 G C 0.296 175.038 174.900 -0.263 0.000 1.025 37 G CA 0.161 45.036 45.100 -0.374 0.000 0.769 37 G HN 1.062 nan 8.290 nan 0.000 0.507 38 Y N -3.117 117.157 120.300 -0.043 0.000 4.272 38 Y HA -0.245 4.298 4.550 -0.012 0.000 0.232 38 Y C 0.988 176.922 175.900 0.058 0.000 1.149 38 Y CA 0.345 58.436 58.100 -0.016 0.000 1.961 38 Y CB -1.737 36.751 38.460 0.046 0.000 1.611 38 Y HN 0.540 nan 8.280 nan 0.000 0.682 39 N N 1.411 120.186 118.700 0.124 0.000 2.457 39 N HA 0.161 4.892 4.740 -0.015 0.000 0.250 39 N C 0.927 176.484 175.510 0.077 0.000 0.982 39 N CA 0.396 53.504 53.050 0.096 0.000 0.941 39 N CB 1.298 39.813 38.487 0.046 0.000 1.120 39 N HN 0.251 nan 8.380 nan 0.000 0.505 40 T N 1.030 115.646 114.554 0.103 0.000 3.007 40 T HA 0.021 4.361 4.350 -0.015 0.000 0.270 40 T C 1.200 175.946 174.700 0.077 0.000 1.107 40 T CA 0.807 62.958 62.100 0.086 0.000 1.118 40 T CB 0.102 69.038 68.868 0.112 0.000 0.889 40 T HN 0.288 nan 8.240 nan 0.000 0.506 41 R N 1.234 121.774 120.500 0.065 0.000 2.312 41 R HA 0.496 4.827 4.340 -0.015 0.000 0.205 41 R C 1.059 177.399 176.300 0.066 0.000 0.904 41 R CA 0.235 56.376 56.100 0.068 0.000 1.052 41 R CB -0.595 29.733 30.300 0.046 0.000 1.014 41 R HN 0.548 nan 8.270 nan 0.000 0.503 42 A N 1.906 124.760 122.820 0.056 0.000 2.546 42 A HA 0.226 4.537 4.320 -0.015 0.000 0.243 42 A C 0.388 177.990 177.584 0.030 0.000 1.063 42 A CA 0.461 52.522 52.037 0.041 0.000 0.757 42 A CB 0.003 19.026 19.000 0.038 0.000 0.991 42 A HN 0.290 nan 8.150 nan 0.000 0.503 43 T N -0.113 114.434 114.554 -0.011 0.000 2.916 43 T HA 0.575 4.916 4.350 -0.015 0.000 0.298 43 T C -0.941 173.721 174.700 -0.064 0.000 1.031 43 T CA -0.854 61.179 62.100 -0.112 0.000 0.993 43 T CB 1.426 70.185 68.868 -0.182 0.000 1.045 43 T HN 0.670 nan 8.240 nan 0.000 0.454 44 N N 1.766 120.419 118.700 -0.078 0.000 2.491 44 N HA 0.318 5.048 4.740 -0.015 0.000 0.274 44 N C -1.577 173.954 175.510 0.035 0.000 1.023 44 N CA -0.779 52.274 53.050 0.006 0.000 0.902 44 N CB 1.089 39.595 38.487 0.033 0.000 1.267 44 N HN 0.815 nan 8.380 nan 0.000 0.503 45 Y N 3.413 123.675 120.300 -0.063 0.000 2.316 45 Y HA 0.398 4.959 4.550 0.019 0.000 0.331 45 Y C -0.560 175.336 175.900 -0.007 0.000 1.083 45 Y CA -0.583 57.492 58.100 -0.041 0.000 1.206 45 Y CB 0.658 39.101 38.460 -0.028 0.000 1.195 45 Y HN 0.459 nan 8.280 nan 0.000 0.497 46 N N 5.947 124.355 118.700 -0.486 0.000 2.546 46 N HA 0.210 4.941 4.740 -0.015 0.000 0.238 46 N C 0.283 175.307 175.510 -0.809 0.000 0.984 46 N CA 0.163 52.930 53.050 -0.472 0.000 0.935 46 N CB 1.845 40.222 38.487 -0.183 0.000 1.122 46 N HN 0.884 nan 8.380 nan 0.000 0.510 47 A N 2.197 124.500 122.820 -0.861 0.000 2.070 47 A HA -0.059 4.252 4.320 -0.015 0.000 0.220 47 A C 1.979 179.421 177.584 -0.237 0.000 1.159 47 A CA 1.795 53.474 52.037 -0.598 0.000 0.656 47 A CB -0.498 18.346 19.000 -0.260 0.000 0.800 47 A HN 0.646 nan 8.150 nan 0.000 0.453 48 G N 0.869 109.556 108.800 -0.189 0.000 2.524 48 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.215 48 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.215 48 G C 1.088 175.949 174.900 -0.066 0.000 1.239 48 G CA 1.257 46.302 45.100 -0.092 0.000 0.798 48 G HN 0.673 nan 8.290 nan 0.000 0.557 49 D N -0.841 119.517 120.400 -0.070 0.000 2.339 49 D HA 0.042 4.672 4.640 -0.015 0.000 0.217 49 D C 1.191 177.480 176.300 -0.018 0.000 1.050 49 D CA -0.292 53.686 54.000 -0.037 0.000 0.856 49 D CB -0.221 40.563 40.800 -0.026 0.000 0.922 49 D HN 0.396 nan 8.370 nan 0.000 0.518 50 R N -0.564 119.917 120.500 -0.033 0.000 3.878 50 R HA -0.152 4.179 4.340 -0.015 0.000 0.330 50 R C -0.112 176.299 176.300 0.185 0.000 1.186 50 R CA 0.919 57.089 56.100 0.117 0.000 0.885 50 R CB -2.794 27.597 30.300 0.152 0.000 1.377 50 R HN 0.496 nan 8.270 nan 0.000 0.523 51 S N -0.869 114.879 115.700 0.080 0.000 2.687 51 S HA 0.689 5.150 4.470 -0.015 0.000 0.283 51 S C 0.176 174.875 174.600 0.166 0.000 1.170 51 S CA -0.483 57.787 58.200 0.116 0.000 1.008 51 S CB 2.588 65.815 63.200 0.044 0.000 1.026 51 S HN 0.107 nan 8.310 nan 0.000 0.541 52 T N 1.570 116.231 114.554 0.179 0.000 2.893 52 T HA 0.444 4.785 4.350 -0.015 0.000 0.293 52 T C -1.627 173.046 174.700 -0.045 0.000 1.027 52 T CA -0.741 61.381 62.100 0.036 0.000 0.988 52 T CB 1.345 70.147 68.868 -0.109 0.000 1.043 52 T HN 0.648 nan 8.240 nan 0.000 0.461 53 D N 1.931 122.273 120.400 -0.095 0.000 2.198 53 D HA 0.326 4.957 4.640 -0.015 0.000 0.245 53 D C -0.841 175.373 176.300 -0.143 0.000 1.079 53 D CA 0.000 54.023 54.000 0.038 0.000 0.854 53 D CB 1.229 42.104 40.800 0.126 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.379 120.794 120.300 0.192 0.000 2.393 54 Y HA 0.461 5.011 4.550 -0.001 0.000 0.341 54 Y C 1.252 177.246 175.900 0.156 0.000 0.988 54 Y CA -0.200 57.995 58.100 0.158 0.000 1.078 54 Y CB 2.021 40.568 38.460 0.145 0.000 1.203 54 Y HN 0.659 nan 8.280 nan 0.000 0.453 55 G N 2.141 111.091 108.800 0.250 0.000 2.645 55 G HA2 -0.330 3.620 3.960 -0.015 0.000 0.239 55 G HA3 -0.330 3.620 3.960 -0.015 0.000 0.239 55 G C 0.771 175.709 174.900 0.064 0.000 1.331 55 G CA 0.097 45.289 45.100 0.153 0.000 0.890 55 G HN 0.866 nan 8.290 nan 0.000 0.572 56 I N -0.519 120.008 120.570 -0.073 0.000 2.335 56 I HA -0.033 4.128 4.170 -0.015 0.000 0.251 56 I C 2.085 177.994 176.117 -0.347 0.000 1.129 56 I CA 1.948 63.084 61.300 -0.273 0.000 1.402 56 I CB -0.154 37.552 38.000 -0.489 0.000 1.069 56 I HN 0.410 nan 8.210 nan 0.000 0.424 57 F N -0.053 119.939 119.950 0.069 0.000 2.695 57 F HA 0.184 4.701 4.527 -0.018 0.000 0.303 57 F C 0.623 176.563 175.800 0.233 0.000 1.091 57 F CA -0.451 57.575 58.000 0.043 0.000 1.300 57 F CB 0.277 39.300 39.000 0.038 0.000 1.071 57 F HN -0.051 nan 8.300 nan 0.000 0.578 58 Q N 1.284 121.303 119.800 0.365 0.000 2.453 58 Q HA -0.197 4.134 4.340 -0.015 0.000 0.330 58 Q C -0.378 175.919 176.000 0.495 0.000 1.417 58 Q CA 0.632 56.657 55.803 0.370 0.000 0.902 58 Q CB -1.955 26.975 28.738 0.319 0.000 1.154 58 Q HN 0.514 nan 8.270 nan 0.000 0.395 59 I N 1.127 121.985 120.570 0.480 0.000 2.416 59 I HA 0.072 4.233 4.170 -0.015 0.000 0.288 59 I C 1.291 177.680 176.117 0.453 0.000 1.051 59 I CA -0.015 61.542 61.300 0.429 0.000 1.375 59 I CB 0.574 38.788 38.000 0.357 0.000 1.407 59 I HN 0.150 nan 8.210 nan 0.000 0.516 60 N N 3.959 122.945 118.700 0.477 0.000 2.520 60 N HA -0.009 4.722 4.740 -0.015 0.000 0.273 60 N C 1.048 176.797 175.510 0.398 0.000 1.155 60 N CA -0.041 53.266 53.050 0.429 0.000 0.967 60 N CB 1.215 39.937 38.487 0.391 0.000 1.092 60 N HN 0.717 nan 8.380 nan 0.000 0.457 61 S N 3.276 119.173 115.700 0.329 0.000 2.515 61 S HA -0.099 4.362 4.470 -0.015 0.000 0.231 61 S C 1.682 176.298 174.600 0.026 0.000 0.987 61 S CA 0.407 58.746 58.200 0.231 0.000 0.936 61 S CB 0.035 63.435 63.200 0.333 0.000 0.766 61 S HN 0.716 nan 8.310 nan 0.000 0.528 62 R N -0.096 120.336 120.500 -0.113 0.000 2.093 62 R HA 0.084 4.414 4.340 -0.015 0.000 0.224 62 R C 1.156 177.041 176.300 -0.692 0.000 1.101 62 R CA 1.245 57.070 56.100 -0.459 0.000 0.979 62 R CB -0.143 29.713 30.300 -0.740 0.000 0.877 62 R HN 0.590 nan 8.270 nan 0.000 0.441 63 Y N -3.171 116.979 120.300 -0.250 0.000 2.535 63 Y HA 0.184 4.722 4.550 -0.019 0.000 0.264 63 Y C 1.031 176.455 175.900 -0.793 0.000 1.087 63 Y CA -0.382 57.335 58.100 -0.638 0.000 1.285 63 Y CB 0.297 38.137 38.460 -1.033 0.000 1.200 63 Y HN 0.026 nan 8.280 nan 0.000 0.514 64 W N -0.687 120.696 121.300 0.140 0.000 2.952 64 W HA 0.276 4.924 4.660 -0.021 0.000 0.251 64 W C 0.441 176.996 176.519 0.059 0.000 1.144 64 W CA -0.134 57.263 57.345 0.086 0.000 1.551 64 W CB 0.151 29.665 29.460 0.089 0.000 0.978 64 W HN -0.061 nan 8.180 nan 0.000 0.648 65 c N -0.128 118.625 118.600 0.255 0.000 2.889 65 c HA 0.683 5.244 4.570 -0.015 0.000 0.307 65 c C -0.479 173.646 174.090 0.059 0.000 1.251 65 c CA -1.290 55.121 56.329 0.137 0.000 1.593 65 c CB 0.919 43.490 42.510 0.102 0.000 2.104 65 c HN 0.201 nan 8.230 nan 0.000 0.476 66 N N 1.109 119.818 118.700 0.016 0.000 2.422 66 N HA 0.400 5.130 4.740 -0.015 0.000 0.266 66 N C 0.169 175.646 175.510 -0.054 0.000 1.007 66 N CA -0.051 52.995 53.050 -0.007 0.000 0.941 66 N CB 0.899 39.388 38.487 0.003 0.000 1.115 66 N HN 0.849 nan 8.380 nan 0.000 0.492 67 D N 3.035 123.418 120.400 -0.029 0.000 2.431 67 D HA 0.151 4.782 4.640 -0.015 0.000 0.213 67 D C 0.504 176.809 176.300 0.009 0.000 1.130 67 D CA 0.128 54.107 54.000 -0.035 0.000 0.834 67 D CB -0.353 40.470 40.800 0.038 0.000 0.985 67 D HN 0.545 nan 8.370 nan 0.000 0.504 68 A N 1.270 124.094 122.820 0.005 0.000 2.826 68 A HA -0.283 4.028 4.320 -0.015 0.000 0.274 68 A C 1.024 178.618 177.584 0.016 0.000 1.443 68 A CA 1.857 53.898 52.037 0.006 0.000 0.833 68 A CB -2.488 16.512 19.000 -0.000 0.000 1.023 68 A HN 0.638 nan 8.150 nan 0.000 0.600 69 K N -2.421 117.999 120.400 0.032 0.000 2.614 69 K HA 0.262 4.572 4.320 -0.015 0.000 0.190 69 K C -0.300 176.332 176.600 0.053 0.000 1.255 69 K CA 0.414 56.724 56.287 0.038 0.000 1.099 69 K CB 0.127 32.651 32.500 0.040 0.000 1.023 69 K HN 0.236 nan 8.250 nan 0.000 0.576 70 T N 3.553 118.133 114.554 0.043 0.000 2.758 70 T HA 0.391 4.732 4.350 -0.015 0.000 0.285 70 T C -2.686 172.008 174.700 -0.011 0.000 0.981 70 T CA -1.569 60.551 62.100 0.033 0.000 0.965 70 T CB 1.621 70.509 68.868 0.034 0.000 0.927 70 T HN -0.032 nan 8.240 nan 0.000 0.448 71 P HA 0.285 nan 4.420 nan 0.000 0.269 71 P C 1.005 178.260 177.300 -0.075 0.000 1.209 71 P CA 0.356 63.437 63.100 -0.031 0.000 0.776 71 P CB 0.316 32.006 31.700 -0.017 0.000 0.876 72 G N 1.251 110.008 108.800 -0.071 0.000 2.258 72 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.274 72 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.274 72 G C 0.435 175.241 174.900 -0.156 0.000 1.021 72 G CA 0.056 45.097 45.100 -0.098 0.000 0.798 72 G HN 0.841 nan 8.290 nan 0.000 0.507 73 A N -0.692 122.049 122.820 -0.131 0.000 2.450 73 A HA 0.707 5.018 4.320 -0.015 0.000 0.255 73 A C 0.728 178.241 177.584 -0.117 0.000 1.096 73 A CA 0.386 52.331 52.037 -0.154 0.000 0.778 73 A CB 0.842 19.787 19.000 -0.091 0.000 1.031 73 A HN 1.923 nan 8.150 nan 0.000 0.494 74 V N 0.652 120.477 119.914 -0.149 0.000 2.715 74 V HA 0.737 4.848 4.120 -0.015 0.000 0.310 74 V C -0.309 175.737 176.094 -0.080 0.000 1.054 74 V CA -0.911 61.335 62.300 -0.091 0.000 0.928 74 V CB 2.037 33.803 31.823 -0.094 0.000 1.007 74 V HN 0.817 nan 8.190 nan 0.000 0.437 75 N N 2.570 121.271 118.700 0.002 0.000 2.886 75 N HA 0.511 5.242 4.740 -0.015 0.000 0.285 75 N C 0.813 176.379 175.510 0.092 0.000 1.706 75 N CA 0.183 53.271 53.050 0.063 0.000 0.904 75 N CB 0.966 39.516 38.487 0.103 0.000 1.224 75 N HN 0.991 nan 8.380 nan 0.000 0.488 76 A N 0.190 122.998 122.820 -0.021 0.000 1.978 76 A HA -0.145 4.166 4.320 -0.015 0.000 0.220 76 A C 1.857 179.377 177.584 -0.107 0.000 1.170 76 A CA 1.277 53.273 52.037 -0.070 0.000 0.636 76 A CB -0.592 18.330 19.000 -0.131 0.000 0.810 76 A HN 0.648 nan 8.150 nan 0.000 0.448 77 c N -1.482 117.174 118.600 0.094 0.000 2.626 77 c HA 0.221 4.781 4.570 -0.015 0.000 0.266 77 c C 0.578 174.692 174.090 0.039 0.000 1.317 77 c CA 0.030 56.389 56.329 0.050 0.000 1.716 77 c CB -2.141 40.463 42.510 0.156 0.000 1.819 77 c HN 0.781 nan 8.230 nan 0.000 0.578 78 H N -0.435 118.688 119.070 0.088 0.000 2.592 78 H HA -0.156 4.390 4.556 -0.016 0.000 0.323 78 H C -0.264 175.089 175.328 0.042 0.000 1.117 78 H CA 0.207 56.285 56.048 0.050 0.000 1.120 78 H CB -1.118 28.670 29.762 0.042 0.000 1.561 78 H HN 0.424 nan 8.280 nan 0.000 0.409 79 L N 0.890 122.200 121.223 0.145 0.000 2.513 79 L HA 0.325 4.656 4.340 -0.015 0.000 0.261 79 L C -0.029 176.865 176.870 0.040 0.000 0.945 79 L CA -0.575 54.316 54.840 0.084 0.000 0.848 79 L CB 2.237 44.345 42.059 0.081 0.000 1.334 79 L HN 0.252 nan 8.230 nan 0.000 0.407 80 S N 1.477 117.182 115.700 0.008 0.000 2.549 80 S HA 0.028 4.489 4.470 -0.015 0.000 0.283 80 S C 1.246 175.792 174.600 -0.090 0.000 1.320 80 S CA -0.449 57.728 58.200 -0.038 0.000 1.058 80 S CB 0.697 63.875 63.200 -0.036 0.000 0.882 80 S HN 0.773 nan 8.310 nan 0.000 0.498 81 c N 3.994 122.470 118.600 -0.206 0.000 2.419 81 c HA -0.028 4.532 4.570 -0.015 0.000 0.283 81 c C 2.828 176.699 174.090 -0.364 0.000 1.373 81 c CA 0.826 56.900 56.329 -0.426 0.000 1.781 81 c CB -1.827 40.039 42.510 -1.073 0.000 1.886 81 c HN 0.945 nan 8.230 nan 0.000 0.520 82 S N 1.232 116.801 115.700 -0.219 0.000 2.399 82 S HA -0.126 4.335 4.470 -0.015 0.000 0.231 82 S C 2.129 176.709 174.600 -0.033 0.000 1.022 82 S CA 1.267 59.410 58.200 -0.095 0.000 0.983 82 S CB -0.322 62.847 63.200 -0.052 0.000 0.803 82 S HN 0.771 nan 8.310 nan 0.000 0.480 83 A N 0.957 123.759 122.820 -0.029 0.000 2.121 83 A HA 0.105 4.415 4.320 -0.015 0.000 0.218 83 A C 1.701 179.305 177.584 0.033 0.000 1.154 83 A CA 0.815 52.856 52.037 0.007 0.000 0.679 83 A CB -0.474 18.534 19.000 0.012 0.000 0.795 83 A HN 0.501 nan 8.150 nan 0.000 0.458 84 L N -0.941 120.305 121.223 0.038 0.000 2.611 84 L HA 0.213 4.543 4.340 -0.015 0.000 0.229 84 L C 0.762 177.709 176.870 0.129 0.000 1.137 84 L CA 0.071 54.973 54.840 0.103 0.000 0.901 84 L CB 0.001 42.154 42.059 0.157 0.000 1.098 84 L HN 0.303 nan 8.230 nan 0.000 0.456 85 L N -0.628 120.655 121.223 0.100 0.000 3.014 85 L HA 0.244 4.575 4.340 -0.015 0.000 0.263 85 L C 0.231 177.144 176.870 0.071 0.000 1.207 85 L CA -0.096 54.810 54.840 0.111 0.000 1.017 85 L CB 0.374 42.513 42.059 0.135 0.000 1.360 85 L HN 0.275 nan 8.230 nan 0.000 0.560 86 Q N -0.236 119.600 119.800 0.059 0.000 2.227 86 Q HA 0.115 4.446 4.340 -0.015 0.000 0.245 86 Q C 0.059 176.090 176.000 0.050 0.000 0.926 86 Q CA -0.646 55.183 55.803 0.044 0.000 0.895 86 Q CB 1.669 30.429 28.738 0.037 0.000 1.230 86 Q HN -0.006 nan 8.270 nan 0.000 0.450 87 D N 0.427 120.842 120.400 0.025 0.000 2.178 87 D HA -0.113 4.518 4.640 -0.015 0.000 0.202 87 D C 0.232 176.568 176.300 0.059 0.000 0.974 87 D CA 1.014 55.017 54.000 0.005 0.000 0.841 87 D CB 0.019 40.786 40.800 -0.055 0.000 0.953 87 D HN 0.353 nan 8.370 nan 0.000 0.478 88 N N 1.278 120.008 118.700 0.050 0.000 2.405 88 N HA -0.004 4.727 4.740 -0.015 0.000 0.260 88 N C 0.776 176.330 175.510 0.074 0.000 1.152 88 N CA -0.094 52.994 53.050 0.063 0.000 0.948 88 N CB 0.320 38.826 38.487 0.032 0.000 1.111 88 N HN 0.178 nan 8.380 nan 0.000 0.485 89 I N 1.110 121.739 120.570 0.097 0.000 3.749 89 I HA 0.217 4.378 4.170 -0.015 0.000 0.314 89 I C 1.426 177.555 176.117 0.020 0.000 1.267 89 I CA -0.238 61.093 61.300 0.051 0.000 1.169 89 I CB -0.033 37.962 38.000 -0.008 0.000 1.009 89 I HN 0.315 nan 8.210 nan 0.000 0.444 90 A N 2.130 124.958 122.820 0.012 0.000 1.908 90 A HA -0.231 4.080 4.320 -0.015 0.000 0.218 90 A C 1.724 179.300 177.584 -0.014 0.000 1.181 90 A CA 2.409 54.437 52.037 -0.015 0.000 0.627 90 A CB -0.705 18.289 19.000 -0.011 0.000 0.818 90 A HN 0.533 nan 8.150 nan 0.000 0.445 91 D N 0.149 120.554 120.400 0.009 0.000 2.117 91 D HA 0.036 4.667 4.640 -0.015 0.000 0.198 91 D C 2.158 178.475 176.300 0.028 0.000 0.982 91 D CA 1.459 55.468 54.000 0.015 0.000 0.828 91 D CB -0.323 40.494 40.800 0.028 0.000 0.967 91 D HN 0.449 nan 8.370 nan 0.000 0.464 92 A N 0.491 123.349 122.820 0.063 0.000 1.902 92 A HA -0.135 4.176 4.320 -0.015 0.000 0.217 92 A C 2.382 180.036 177.584 0.117 0.000 1.181 92 A CA 1.115 53.237 52.037 0.142 0.000 0.623 92 A CB -0.851 18.259 19.000 0.184 0.000 0.818 92 A HN 0.149 nan 8.150 nan 0.000 0.443 93 V N -0.150 119.789 119.914 0.041 0.000 2.343 93 V HA -0.253 3.858 4.120 -0.015 0.000 0.247 93 V C 3.059 178.983 176.094 -0.284 0.000 1.051 93 V CA 1.951 64.150 62.300 -0.168 0.000 1.036 93 V CB -1.176 30.531 31.823 -0.194 0.000 0.654 93 V HN 0.620 nan 8.190 nan 0.000 0.451 94 A N -1.286 121.430 122.820 -0.173 0.000 1.933 94 A HA -0.291 4.020 4.320 -0.015 0.000 0.218 94 A C 2.402 179.897 177.584 -0.149 0.000 1.175 94 A CA 2.107 54.044 52.037 -0.167 0.000 0.628 94 A CB -1.117 17.833 19.000 -0.084 0.000 0.814 94 A HN 0.616 nan 8.150 nan 0.000 0.444 95 c N -0.900 117.644 118.600 -0.093 0.000 2.457 95 c HA 0.207 4.768 4.570 -0.015 0.000 0.278 95 c C 3.157 177.147 174.090 -0.166 0.000 1.309 95 c CA 0.954 57.243 56.329 -0.068 0.000 1.735 95 c CB -1.290 41.234 42.510 0.025 0.000 1.992 95 c HN 0.675 nan 8.230 nan 0.000 0.493 96 A N 0.452 123.140 122.820 -0.220 0.000 1.940 96 A HA -0.194 4.117 4.320 -0.015 0.000 0.219 96 A C 2.207 179.664 177.584 -0.212 0.000 1.176 96 A CA 1.880 53.748 52.037 -0.282 0.000 0.631 96 A CB -0.584 17.915 19.000 -0.834 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.446 97 K N -0.965 119.219 120.400 -0.360 0.000 2.057 97 K HA -0.179 4.132 4.320 -0.015 0.000 0.207 97 K C 2.327 178.902 176.600 -0.041 0.000 1.049 97 K CA 1.547 57.629 56.287 -0.342 0.000 0.931 97 K CB -0.144 31.907 32.500 -0.750 0.000 0.714 97 K HN 0.362 nan 8.250 nan 0.000 0.440 98 R N 1.346 121.789 120.500 -0.096 0.000 2.081 98 R HA -0.099 4.232 4.340 -0.015 0.000 0.235 98 R C 1.878 178.106 176.300 -0.120 0.000 1.131 98 R CA 1.342 57.423 56.100 -0.032 0.000 0.960 98 R CB -0.770 29.528 30.300 -0.002 0.000 0.856 98 R HN -0.040 nan 8.270 nan 0.000 0.436 99 V N 0.697 120.353 119.914 -0.431 0.000 2.255 99 V HA -0.245 3.865 4.120 -0.015 0.000 0.247 99 V C 2.237 178.141 176.094 -0.317 0.000 1.051 99 V CA 1.953 63.734 62.300 -0.864 0.000 1.018 99 V CB -0.649 30.504 31.823 -1.117 0.000 0.641 99 V HN 0.475 nan 8.190 nan 0.000 0.445 100 V N -1.513 118.355 119.914 -0.077 0.000 3.444 100 V HA -0.017 4.093 4.120 -0.015 0.000 0.271 100 V C 2.047 178.173 176.094 0.053 0.000 1.188 100 V CA 1.260 63.576 62.300 0.028 0.000 1.168 100 V CB -1.051 30.859 31.823 0.144 0.000 0.810 100 V HN 0.439 nan 8.190 nan 0.000 0.500 101 R N 0.237 120.781 120.500 0.074 0.000 2.299 101 R HA 0.141 4.472 4.340 -0.015 0.000 0.197 101 R C 0.110 176.437 176.300 0.045 0.000 0.971 101 R CA 0.164 56.305 56.100 0.068 0.000 1.030 101 R CB -0.056 30.302 30.300 0.097 0.000 0.932 101 R HN 0.522 nan 8.270 nan 0.000 0.477 102 D N 0.239 120.669 120.400 0.050 0.000 2.344 102 D HA 0.074 4.704 4.640 -0.015 0.000 0.244 102 D C -1.465 174.841 176.300 0.010 0.000 1.134 102 D CA -1.994 52.039 54.000 0.057 0.000 0.930 102 D CB 0.810 41.686 40.800 0.127 0.000 1.175 102 D HN -0.238 nan 8.370 nan 0.000 0.437 103 P HA -0.207 nan 4.420 nan 0.000 0.218 103 P C 0.994 178.280 177.300 -0.023 0.000 1.154 103 P CA 1.477 64.569 63.100 -0.012 0.000 0.872 103 P CB 0.255 31.948 31.700 -0.012 0.000 0.790 104 Q N -1.473 118.309 119.800 -0.029 0.000 2.297 104 Q HA 0.063 4.394 4.340 -0.015 0.000 0.204 104 Q C 1.387 177.348 176.000 -0.066 0.000 0.962 104 Q CA 0.713 56.493 55.803 -0.038 0.000 0.879 104 Q CB -0.366 28.346 28.738 -0.044 0.000 0.947 104 Q HN 0.236 nan 8.270 nan 0.000 0.462 105 G N 1.421 110.175 108.800 -0.076 0.000 2.566 105 G HA2 -0.379 3.571 3.960 -0.015 0.000 0.280 105 G HA3 -0.379 3.571 3.960 -0.015 0.000 0.280 105 G C 0.486 175.288 174.900 -0.163 0.000 1.225 105 G CA 0.136 45.168 45.100 -0.112 0.000 0.966 105 G HN 0.418 nan 8.290 nan 0.000 0.560 106 I N 1.354 121.736 120.570 -0.312 0.000 2.916 106 I HA -0.012 4.148 4.170 -0.015 0.000 0.267 106 I C 2.645 178.564 176.117 -0.332 0.000 1.263 106 I CA 1.301 62.335 61.300 -0.444 0.000 1.471 106 I CB -0.193 37.104 38.000 -1.171 0.000 1.089 106 I HN 0.483 nan 8.210 nan 0.000 0.468 107 R N 0.442 120.826 120.500 -0.193 0.000 2.328 107 R HA -0.050 4.281 4.340 -0.015 0.000 0.207 107 R C 2.222 178.579 176.300 0.095 0.000 1.056 107 R CA 0.789 56.946 56.100 0.095 0.000 1.016 107 R CB -0.292 30.077 30.300 0.114 0.000 0.872 107 R HN 0.409 nan 8.270 nan 0.000 0.471 108 A N 0.738 123.540 122.820 -0.030 0.000 1.978 108 A HA -0.135 4.176 4.320 -0.015 0.000 0.220 108 A C 0.411 177.933 177.584 -0.102 0.000 1.170 108 A CA 0.636 52.575 52.037 -0.165 0.000 0.636 108 A CB -0.197 18.526 19.000 -0.462 0.000 0.810 108 A HN 0.305 nan 8.150 nan 0.000 0.448 109 W N 0.368 121.689 121.300 0.036 0.000 2.387 109 W HA 0.352 4.999 4.660 -0.022 0.000 0.310 109 W C 0.770 177.389 176.519 0.167 0.000 1.181 109 W CA -0.751 56.661 57.345 0.112 0.000 1.333 109 W CB 0.936 30.472 29.460 0.127 0.000 1.286 109 W HN 0.015 nan 8.180 nan 0.000 0.455 110 V N 4.027 124.122 119.914 0.302 0.000 2.332 110 V HA -0.349 3.761 4.120 -0.015 0.000 0.248 110 V C 2.335 178.535 176.094 0.178 0.000 1.055 110 V CA 2.662 65.081 62.300 0.198 0.000 1.038 110 V CB -1.080 30.819 31.823 0.125 0.000 0.651 110 V HN 0.722 nan 8.190 nan 0.000 0.450 111 A N -1.070 121.881 122.820 0.218 0.000 1.940 111 A HA -0.294 4.017 4.320 -0.015 0.000 0.219 111 A C 1.962 179.587 177.584 0.069 0.000 1.176 111 A CA 2.029 54.140 52.037 0.124 0.000 0.631 111 A CB -0.900 18.223 19.000 0.205 0.000 0.814 111 A HN 0.769 nan 8.150 nan 0.000 0.446 112 W N 0.669 121.995 121.300 0.044 0.000 2.381 112 W HA -0.125 4.523 4.660 -0.020 0.000 0.301 112 W C 2.330 178.816 176.519 -0.055 0.000 1.205 112 W CA 1.723 59.054 57.345 -0.023 0.000 1.285 112 W CB -0.078 29.381 29.460 -0.002 0.000 1.133 112 W HN 0.222 nan 8.180 nan 0.000 0.521 113 R N -0.021 120.556 120.500 0.128 0.000 2.081 113 R HA -0.161 4.170 4.340 -0.015 0.000 0.235 113 R C 1.794 177.938 176.300 -0.261 0.000 1.131 113 R CA 1.651 57.698 56.100 -0.088 0.000 0.960 113 R CB -0.798 29.564 30.300 0.103 0.000 0.856 113 R HN 0.237 nan 8.270 nan 0.000 0.436 114 N N 0.159 118.737 118.700 -0.202 0.000 2.270 114 N HA -0.066 4.665 4.740 -0.015 0.000 0.181 114 N C 1.474 176.748 175.510 -0.393 0.000 1.016 114 N CA 0.978 53.877 53.050 -0.252 0.000 0.870 114 N CB 0.073 38.443 38.487 -0.195 0.000 0.979 114 N HN 0.135 nan 8.380 nan 0.000 0.431 115 R N -0.924 119.251 120.500 -0.542 0.000 2.335 115 R HA 0.312 4.643 4.340 -0.015 0.000 0.210 115 R C 1.023 176.981 176.300 -0.569 0.000 0.892 115 R CA 0.137 55.786 56.100 -0.751 0.000 1.048 115 R CB 0.102 29.483 30.300 -1.533 0.000 1.067 115 R HN 0.263 nan 8.270 nan 0.000 0.524 116 c N -0.562 117.642 118.600 -0.660 0.000 2.854 116 c HA 0.192 4.752 4.570 -0.015 0.000 0.524 116 c C 1.191 174.776 174.090 -0.841 0.000 1.332 116 c CA -0.455 55.457 56.329 -0.695 0.000 2.553 116 c CB 0.046 42.004 42.510 -0.919 0.000 3.360 116 c HN 0.356 nan 8.230 nan 0.000 0.541 117 Q N 2.094 121.104 119.800 -1.316 0.000 2.283 117 Q HA 0.002 4.332 4.340 -0.015 0.000 0.301 117 Q C 0.263 176.003 176.000 -0.434 0.000 1.063 117 Q CA 1.151 56.340 55.803 -1.025 0.000 0.952 117 Q CB -0.144 28.045 28.738 -0.916 0.000 1.166 117 Q HN 0.659 nan 8.270 nan 0.000 0.381 118 N N 1.247 119.803 118.700 -0.240 0.000 2.900 118 N HA -0.248 4.483 4.740 -0.015 0.000 0.240 118 N C -0.888 174.558 175.510 -0.108 0.000 0.953 118 N CA 0.871 53.846 53.050 -0.125 0.000 0.950 118 N CB -0.445 37.977 38.487 -0.108 0.000 1.102 118 N HN 0.558 nan 8.380 nan 0.000 0.593 119 R N 0.786 121.204 120.500 -0.137 0.000 2.758 119 R HA 0.272 4.603 4.340 -0.015 0.000 0.265 119 R C -0.468 175.818 176.300 -0.022 0.000 1.016 119 R CA -0.806 55.245 56.100 -0.082 0.000 1.040 119 R CB 0.804 31.041 30.300 -0.105 0.000 1.152 119 R HN 0.015 nan 8.270 nan 0.000 0.503 120 D N 1.597 122.002 120.400 0.009 0.000 2.383 120 D HA 0.043 4.673 4.640 -0.015 0.000 0.252 120 D C 0.377 176.738 176.300 0.102 0.000 1.166 120 D CA 0.176 54.202 54.000 0.044 0.000 0.879 120 D CB 1.254 42.075 40.800 0.034 0.000 1.164 120 D HN 0.380 nan 8.370 nan 0.000 0.462 121 V N 1.796 121.797 119.914 0.146 0.000 3.253 121 V HA 0.260 4.370 4.120 -0.015 0.000 0.320 121 V C 1.781 178.048 176.094 0.290 0.000 1.442 121 V CA -0.384 62.098 62.300 0.303 0.000 1.097 121 V CB -0.116 31.873 31.823 0.276 0.000 1.008 121 V HN 0.374 nan 8.190 nan 0.000 0.463 122 R N 1.879 122.471 120.500 0.153 0.000 2.152 122 R HA -0.122 4.209 4.340 -0.015 0.000 0.232 122 R C 2.343 178.694 176.300 0.085 0.000 1.117 122 R CA 1.743 57.912 56.100 0.114 0.000 0.981 122 R CB -0.203 30.138 30.300 0.068 0.000 0.870 122 R HN 0.805 nan 8.270 nan 0.000 0.451 123 Q N 0.146 119.961 119.800 0.025 0.000 2.291 123 Q HA -0.198 4.133 4.340 -0.015 0.000 0.206 123 Q C 1.183 177.108 176.000 -0.126 0.000 0.976 123 Q CA 1.563 57.316 55.803 -0.085 0.000 0.875 123 Q CB -0.480 28.151 28.738 -0.178 0.000 0.927 123 Q HN 0.454 nan 8.270 nan 0.000 0.450 124 Y N 1.524 121.874 120.300 0.083 0.000 2.421 124 Y HA -0.097 4.443 4.550 -0.016 0.000 0.292 124 Y C 2.350 178.292 175.900 0.069 0.000 1.136 124 Y CA 1.443 59.602 58.100 0.099 0.000 1.255 124 Y CB 0.336 38.877 38.460 0.136 0.000 0.991 124 Y HN 0.209 nan 8.280 nan 0.000 0.552 125 V N -3.744 116.276 119.914 0.177 0.000 3.556 125 V HA 0.195 4.305 4.120 -0.015 0.000 0.287 125 V C 0.402 176.535 176.094 0.064 0.000 1.422 125 V CA -0.418 61.950 62.300 0.113 0.000 1.038 125 V CB -0.390 31.501 31.823 0.114 0.000 0.850 125 V HN -0.003 nan 8.190 nan 0.000 0.437 126 Q N 1.477 121.307 119.800 0.049 0.000 2.263 126 Q HA 0.412 4.743 4.340 -0.015 0.000 0.289 126 Q C 1.442 177.453 176.000 0.019 0.000 1.061 126 Q CA 1.604 57.423 55.803 0.027 0.000 0.927 126 Q CB 0.556 29.302 28.738 0.012 0.000 1.154 126 Q HN 0.900 nan 8.270 nan 0.000 0.378 127 G N 1.754 110.565 108.800 0.018 0.000 2.179 127 G HA2 -0.331 3.620 3.960 -0.015 0.000 0.260 127 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.260 127 G C 0.717 175.625 174.900 0.014 0.000 0.977 127 G CA 0.239 45.347 45.100 0.013 0.000 0.641 127 G HN 0.719 nan 8.290 nan 0.000 0.533 128 c N 0.914 119.525 118.600 0.019 0.000 2.539 128 c HA 0.509 5.069 4.570 -0.015 0.000 0.268 128 c C 2.356 176.455 174.090 0.015 0.000 1.395 128 c CA 0.648 56.987 56.329 0.016 0.000 1.757 128 c CB -1.013 41.508 42.510 0.019 0.000 1.851 128 c HN 2.079 nan 8.230 nan 0.000 0.545 129 G N 1.381 110.191 108.800 0.018 0.000 2.249 129 G HA2 -0.166 3.785 3.960 -0.015 0.000 0.273 129 G HA3 -0.166 3.785 3.960 -0.015 0.000 0.273 129 G C 0.060 174.971 174.900 0.018 0.000 1.036 129 G CA 0.625 45.734 45.100 0.016 0.000 0.824 129 G HN 0.887 nan 8.290 nan 0.000 0.504 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556