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 1i22_1_D DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSKLLDDNIA DDVAcAKRVV 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 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.381 32.500 -0.199 0.000 1.064 2 V N 4.374 124.268 119.914 -0.033 0.000 2.376 2 V HA 0.440 4.558 4.120 -0.004 0.000 0.287 2 V C -0.601 175.515 176.094 0.037 0.000 1.015 2 V CA -0.630 61.719 62.300 0.081 0.000 0.834 2 V CB 0.799 32.659 31.823 0.062 0.000 1.001 2 V HN 0.604 nan 8.190 nan 0.000 0.428 3 F N 3.252 123.214 119.950 0.019 0.000 2.418 3 F HA 0.300 4.825 4.527 -0.003 0.000 0.341 3 F C 1.292 177.053 175.800 -0.065 0.000 1.120 3 F CA -0.116 57.855 58.000 -0.049 0.000 1.232 3 F CB 0.813 39.736 39.000 -0.128 0.000 1.175 3 F HN 0.476 nan 8.300 nan 0.000 0.569 4 E N 2.891 123.136 120.200 0.075 0.000 2.366 4 E HA 0.104 4.452 4.350 -0.004 0.000 0.266 4 E C 0.927 177.491 176.600 -0.060 0.000 1.051 4 E CA -0.502 55.917 56.400 0.031 0.000 0.884 4 E CB 0.868 30.574 29.700 0.010 0.000 1.006 4 E HN 0.650 nan 8.360 nan 0.000 0.417 5 R N 1.594 122.025 120.500 -0.114 0.000 2.115 5 R HA -0.222 4.116 4.340 -0.004 0.000 0.239 5 R C 1.839 178.056 176.300 -0.137 0.000 1.133 5 R CA 2.495 58.451 56.100 -0.240 0.000 0.935 5 R CB -0.402 29.886 30.300 -0.020 0.000 0.853 5 R HN 0.653 nan 8.270 nan 0.000 0.433 6 c N 0.355 118.928 118.600 -0.044 0.000 2.435 6 c HA -0.021 4.547 4.570 -0.004 0.000 0.279 6 c C 2.524 176.609 174.090 -0.007 0.000 1.321 6 c CA 0.665 56.983 56.329 -0.018 0.000 1.752 6 c CB -0.819 41.692 42.510 0.002 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.858 121.066 120.200 0.014 0.000 2.051 7 E HA -0.251 4.097 4.350 -0.004 0.000 0.192 7 E C 2.059 178.725 176.600 0.110 0.000 0.991 7 E CA 1.247 57.691 56.400 0.074 0.000 0.799 7 E CB -0.195 29.564 29.700 0.098 0.000 0.748 7 E HN 0.549 nan 8.360 nan 0.000 0.449 8 L N 0.763 122.013 121.223 0.045 0.000 2.056 8 L HA -0.022 4.316 4.340 -0.004 0.000 0.207 8 L C 2.291 179.062 176.870 -0.165 0.000 1.078 8 L CA 2.066 56.789 54.840 -0.194 0.000 0.749 8 L CB -0.599 41.165 42.059 -0.491 0.000 0.901 8 L HN 0.168 nan 8.230 nan 0.000 0.433 9 A N -0.245 122.513 122.820 -0.102 0.000 1.908 9 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 9 A C 2.447 180.018 177.584 -0.022 0.000 1.181 9 A CA 1.882 53.896 52.037 -0.039 0.000 0.627 9 A CB -0.571 18.429 19.000 -0.001 0.000 0.818 9 A HN 0.515 nan 8.150 nan 0.000 0.445 10 R N -1.152 119.342 120.500 -0.011 0.000 2.092 10 R HA -0.070 4.268 4.340 -0.004 0.000 0.231 10 R C 2.261 178.555 176.300 -0.009 0.000 1.119 10 R CA 1.680 57.780 56.100 -0.000 0.000 0.970 10 R CB -0.618 29.689 30.300 0.012 0.000 0.864 10 R HN 0.541 nan 8.270 nan 0.000 0.440 11 T N 1.695 116.241 114.554 -0.014 0.000 2.708 11 T HA -0.086 4.261 4.350 -0.004 0.000 0.266 11 T C 1.857 176.516 174.700 -0.067 0.000 1.037 11 T CA 1.012 63.098 62.100 -0.023 0.000 1.146 11 T CB -0.123 68.740 68.868 -0.009 0.000 0.865 11 T HN 0.138 nan 8.240 nan 0.000 0.435 12 L N 0.566 121.727 121.223 -0.102 0.000 2.131 12 L HA -0.089 4.248 4.340 -0.004 0.000 0.210 12 L C 2.603 179.418 176.870 -0.091 0.000 1.092 12 L CA 1.233 55.996 54.840 -0.128 0.000 0.759 12 L CB -0.425 41.559 42.059 -0.126 0.000 0.903 12 L HN 0.221 nan 8.230 nan 0.000 0.435 13 K N 0.602 120.977 120.400 -0.042 0.000 2.103 13 K HA -0.179 4.139 4.320 -0.004 0.000 0.204 13 K C 2.256 178.844 176.600 -0.019 0.000 1.052 13 K CA 1.097 57.376 56.287 -0.014 0.000 0.945 13 K CB -0.061 32.444 32.500 0.007 0.000 0.722 13 K HN 0.003 nan 8.250 nan 0.000 0.443 14 R N 0.024 120.510 120.500 -0.024 0.000 2.115 14 R HA 0.013 4.351 4.340 -0.004 0.000 0.230 14 R C 1.211 177.491 176.300 -0.033 0.000 1.111 14 R CA 1.165 57.254 56.100 -0.019 0.000 0.976 14 R CB -0.068 30.224 30.300 -0.014 0.000 0.870 14 R HN 0.226 nan 8.270 nan 0.000 0.445 15 L N -0.253 120.934 121.223 -0.060 0.000 2.629 15 L HA 0.261 4.598 4.340 -0.004 0.000 0.230 15 L C 0.838 177.649 176.870 -0.098 0.000 1.151 15 L CA 0.324 55.114 54.840 -0.084 0.000 0.924 15 L CB 0.613 42.601 42.059 -0.119 0.000 1.137 15 L HN 0.446 nan 8.230 nan 0.000 0.457 16 G N -0.402 108.362 108.800 -0.060 0.000 2.160 16 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.244 16 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.244 16 G C 0.827 175.702 174.900 -0.041 0.000 1.022 16 G CA 0.232 45.317 45.100 -0.024 0.000 0.741 16 G HN 0.153 nan 8.290 nan 0.000 0.508 17 M N 0.082 119.605 119.600 -0.127 0.000 2.447 17 M HA 0.130 4.608 4.480 -0.004 0.000 0.264 17 M C 0.943 177.315 176.300 0.119 0.000 1.095 17 M CA 0.300 55.462 55.300 -0.231 0.000 1.125 17 M CB -0.571 31.674 32.600 -0.591 0.000 1.389 17 M HN 0.240 nan 8.290 nan 0.000 0.459 18 D N 1.192 121.661 120.400 0.116 0.000 2.359 18 D HA 0.296 4.933 4.640 -0.004 0.000 0.273 18 D C 1.196 177.602 176.300 0.178 0.000 1.362 18 D CA 1.316 55.420 54.000 0.173 0.000 1.010 18 D CB -0.154 40.711 40.800 0.107 0.000 1.090 18 D HN 0.581 nan 8.370 nan 0.000 0.521 19 G N 3.542 112.474 108.800 0.219 0.000 2.194 19 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.236 19 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.236 19 G C 0.311 175.299 174.900 0.147 0.000 0.987 19 G CA -0.045 45.140 45.100 0.142 0.000 0.635 19 G HN 0.556 nan 8.290 nan 0.000 0.520 20 Y N 3.008 123.398 120.300 0.149 0.000 2.804 20 Y HA 0.305 4.853 4.550 -0.003 0.000 0.338 20 Y C 1.470 177.438 175.900 0.113 0.000 1.252 20 Y CA 0.810 58.987 58.100 0.130 0.000 1.576 20 Y CB 0.345 38.901 38.460 0.159 0.000 1.223 20 Y HN 0.335 nan 8.280 nan 0.000 0.536 21 R N 3.740 123.967 120.500 -0.455 0.000 3.758 21 R HA -0.210 4.128 4.340 -0.004 0.000 0.299 21 R C 1.030 177.259 176.300 -0.118 0.000 1.182 21 R CA 1.010 56.936 56.100 -0.290 0.000 0.809 21 R CB -2.271 27.883 30.300 -0.244 0.000 1.249 21 R HN 1.489 nan 8.270 nan 0.000 0.497 22 G N -0.759 107.999 108.800 -0.070 0.000 2.157 22 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.248 22 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.248 22 G C 0.217 175.091 174.900 -0.043 0.000 0.979 22 G CA 0.210 45.283 45.100 -0.045 0.000 0.650 22 G HN 0.378 nan 8.290 nan 0.000 0.529 23 I N 2.677 123.232 120.570 -0.025 0.000 2.304 23 I HA 0.389 4.557 4.170 -0.004 0.000 0.291 23 I C 1.160 177.273 176.117 -0.007 0.000 1.018 23 I CA -0.279 60.934 61.300 -0.146 0.000 1.260 23 I CB 1.427 39.168 38.000 -0.432 0.000 1.390 23 I HN 0.318 nan 8.210 nan 0.000 0.475 24 S N 5.501 121.189 115.700 -0.020 0.000 2.600 24 S HA 0.141 4.609 4.470 -0.004 0.000 0.265 24 S C 0.921 175.620 174.600 0.164 0.000 1.325 24 S CA -0.729 57.523 58.200 0.086 0.000 1.002 24 S CB 1.360 64.603 63.200 0.073 0.000 0.921 24 S HN 0.617 nan 8.310 nan 0.000 0.554 25 L N 1.735 123.098 121.223 0.233 0.000 2.079 25 L HA 0.024 4.361 4.340 -0.004 0.000 0.210 25 L C 2.549 179.561 176.870 0.238 0.000 1.081 25 L CA 2.348 57.365 54.840 0.296 0.000 0.752 25 L CB -1.428 40.742 42.059 0.186 0.000 0.896 25 L HN 0.938 nan 8.230 nan 0.000 0.433 26 A N -0.798 122.127 122.820 0.175 0.000 2.019 26 A HA -0.192 4.126 4.320 -0.004 0.000 0.219 26 A C 2.119 179.784 177.584 0.134 0.000 1.164 26 A CA 1.704 53.852 52.037 0.187 0.000 0.644 26 A CB -0.717 18.399 19.000 0.194 0.000 0.805 26 A HN 0.626 nan 8.150 nan 0.000 0.449 27 N N -1.306 117.444 118.700 0.084 0.000 2.216 27 N HA -0.130 4.607 4.740 -0.004 0.000 0.183 27 N C 1.533 177.029 175.510 -0.023 0.000 1.017 27 N CA 1.101 54.182 53.050 0.052 0.000 0.861 27 N CB -0.277 38.206 38.487 -0.006 0.000 0.986 27 N HN 0.777 nan 8.380 nan 0.000 0.428 28 W N 0.966 122.266 121.300 -0.000 0.000 2.436 28 W HA 0.083 4.741 4.660 -0.003 0.000 0.284 28 W C 2.298 178.833 176.519 0.026 0.000 1.225 28 W CA 0.013 57.317 57.345 -0.069 0.000 1.271 28 W CB 0.035 29.452 29.460 -0.072 0.000 1.114 28 W HN -0.012 nan 8.180 nan 0.000 0.559 29 M N -0.954 118.807 119.600 0.268 0.000 2.132 29 M HA -0.198 4.280 4.480 -0.004 0.000 0.263 29 M C 2.207 178.526 176.300 0.032 0.000 1.065 29 M CA 1.153 56.570 55.300 0.196 0.000 1.122 29 M CB -1.871 30.856 32.600 0.212 0.000 1.365 29 M HN 0.157 nan 8.290 nan 0.000 0.411 30 c N 0.831 119.260 118.600 -0.284 0.000 2.413 30 c HA -0.177 4.391 4.570 -0.004 0.000 0.276 30 c C 2.860 176.946 174.090 -0.006 0.000 1.236 30 c CA 1.102 57.073 56.329 -0.597 0.000 1.735 30 c CB -1.251 40.964 42.510 -0.491 0.000 2.031 30 c HN 0.556 nan 8.230 nan 0.000 0.474 31 L N 2.021 123.320 121.223 0.126 0.000 2.017 31 L HA 0.047 4.385 4.340 -0.004 0.000 0.208 31 L C 2.615 179.567 176.870 0.137 0.000 1.073 31 L CA 2.733 57.659 54.840 0.143 0.000 0.745 31 L CB -0.956 41.069 42.059 -0.058 0.000 0.894 31 L HN 0.343 nan 8.230 nan 0.000 0.432 32 A N -0.181 122.769 122.820 0.217 0.000 1.902 32 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 32 A C 2.358 179.956 177.584 0.024 0.000 1.181 32 A CA 2.015 54.164 52.037 0.186 0.000 0.623 32 A CB -0.694 18.453 19.000 0.245 0.000 0.818 32 A HN 0.559 nan 8.150 nan 0.000 0.443 33 K N -1.039 119.327 120.400 -0.056 0.000 2.032 33 K HA -0.198 4.120 4.320 -0.004 0.000 0.209 33 K C 1.574 177.917 176.600 -0.428 0.000 1.048 33 K CA 2.005 57.952 56.287 -0.566 0.000 0.927 33 K CB -0.540 31.715 32.500 -0.409 0.000 0.712 33 K HN 0.589 nan 8.250 nan 0.000 0.441 34 W N 1.008 122.233 121.300 -0.125 0.000 2.584 34 W HA 0.058 4.716 4.660 -0.003 0.000 0.264 34 W C 2.002 178.502 176.519 -0.031 0.000 1.264 34 W CA 0.326 57.632 57.345 -0.064 0.000 1.306 34 W CB 0.284 29.723 29.460 -0.035 0.000 1.110 34 W HN 0.156 nan 8.180 nan 0.000 0.606 35 E N -0.789 119.500 120.200 0.149 0.000 2.127 35 E HA -0.047 4.301 4.350 -0.004 0.000 0.191 35 E C 1.963 178.606 176.600 0.071 0.000 0.964 35 E CA 1.542 58.023 56.400 0.136 0.000 0.832 35 E CB -0.247 29.525 29.700 0.119 0.000 0.790 35 E HN 0.253 nan 8.360 nan 0.000 0.465 36 S N -1.763 113.939 115.700 0.002 0.000 2.733 36 S HA 0.290 4.758 4.470 -0.004 0.000 0.247 36 S C 1.349 175.893 174.600 -0.093 0.000 1.043 36 S CA 0.651 58.840 58.200 -0.019 0.000 1.066 36 S CB 0.893 64.092 63.200 -0.003 0.000 1.045 36 S HN 0.223 nan 8.310 nan 0.000 0.586 37 G N 1.325 109.979 108.800 -0.245 0.000 2.168 37 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.257 37 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.257 37 G C 0.378 175.122 174.900 -0.260 0.000 0.997 37 G CA 0.296 45.170 45.100 -0.376 0.000 0.708 37 G HN 1.081 nan 8.290 nan 0.000 0.520 38 Y N -3.016 117.266 120.300 -0.029 0.000 4.569 38 Y HA -0.251 4.297 4.550 -0.004 0.000 0.237 38 Y C 0.971 176.907 175.900 0.060 0.000 1.090 38 Y CA 0.353 58.447 58.100 -0.010 0.000 2.052 38 Y CB -1.829 36.664 38.460 0.055 0.000 1.621 38 Y HN 0.581 nan 8.280 nan 0.000 0.682 39 N N 1.422 120.202 118.700 0.133 0.000 2.425 39 N HA 0.202 4.940 4.740 -0.004 0.000 0.268 39 N C 0.918 176.481 175.510 0.090 0.000 0.991 39 N CA 0.374 53.495 53.050 0.118 0.000 0.931 39 N CB 1.410 39.934 38.487 0.060 0.000 1.130 39 N HN 0.202 nan 8.380 nan 0.000 0.493 40 T N 1.280 115.911 114.554 0.128 0.000 2.962 40 T HA -0.039 4.309 4.350 -0.004 0.000 0.270 40 T C 1.375 176.121 174.700 0.076 0.000 1.088 40 T CA 1.029 63.186 62.100 0.096 0.000 1.127 40 T CB 0.015 68.967 68.868 0.140 0.000 0.883 40 T HN 0.390 nan 8.240 nan 0.000 0.493 41 R N 1.102 121.643 120.500 0.068 0.000 2.359 41 R HA 0.586 4.924 4.340 -0.004 0.000 0.231 41 R C 0.776 177.107 176.300 0.053 0.000 0.913 41 R CA 0.178 56.316 56.100 0.064 0.000 1.075 41 R CB -0.197 30.132 30.300 0.047 0.000 1.087 41 R HN 0.542 nan 8.270 nan 0.000 0.515 42 A N 0.651 123.499 122.820 0.046 0.000 2.511 42 A HA 0.297 4.615 4.320 -0.004 0.000 0.242 42 A C 0.203 177.792 177.584 0.008 0.000 1.069 42 A CA 0.428 52.482 52.037 0.029 0.000 0.763 42 A CB 0.038 19.057 19.000 0.032 0.000 1.001 42 A HN 0.337 nan 8.150 nan 0.000 0.498 43 T N -0.240 114.296 114.554 -0.030 0.000 2.906 43 T HA 0.643 4.991 4.350 -0.004 0.000 0.295 43 T C -0.859 173.806 174.700 -0.058 0.000 1.061 43 T CA -0.897 61.131 62.100 -0.120 0.000 1.000 43 T CB 1.623 70.376 68.868 -0.192 0.000 1.103 43 T HN 0.748 nan 8.240 nan 0.000 0.486 44 N N 0.426 119.088 118.700 -0.064 0.000 2.397 44 N HA 0.387 5.125 4.740 -0.004 0.000 0.291 44 N C -1.984 173.553 175.510 0.045 0.000 1.065 44 N CA -0.739 52.322 53.050 0.018 0.000 0.884 44 N CB 1.576 40.092 38.487 0.048 0.000 1.551 44 N HN 0.817 nan 8.380 nan 0.000 0.487 45 Y N 2.816 123.094 120.300 -0.036 0.000 2.310 45 Y HA 0.505 5.053 4.550 -0.003 0.000 0.326 45 Y C -0.614 175.288 175.900 0.004 0.000 1.151 45 Y CA -0.402 57.684 58.100 -0.024 0.000 1.195 45 Y CB 0.962 39.409 38.460 -0.022 0.000 1.210 45 Y HN 0.487 nan 8.280 nan 0.000 0.483 46 N N 5.255 123.577 118.700 -0.630 0.000 2.706 46 N HA 0.237 4.975 4.740 -0.004 0.000 0.240 46 N C 0.286 175.359 175.510 -0.728 0.000 1.039 46 N CA 0.209 52.990 53.050 -0.448 0.000 0.888 46 N CB 1.720 40.063 38.487 -0.240 0.000 1.128 46 N HN 0.892 nan 8.380 nan 0.000 0.512 47 A N 1.937 124.485 122.820 -0.453 0.000 2.032 47 A HA -0.115 4.203 4.320 -0.004 0.000 0.221 47 A C 1.961 179.472 177.584 -0.122 0.000 1.165 47 A CA 2.022 53.967 52.037 -0.153 0.000 0.645 47 A CB -0.667 18.408 19.000 0.125 0.000 0.807 47 A HN 0.607 nan 8.150 nan 0.000 0.453 48 G N 0.976 109.698 108.800 -0.129 0.000 2.877 48 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.211 48 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.211 48 G C 0.967 175.812 174.900 -0.092 0.000 1.367 48 G CA 1.287 46.340 45.100 -0.078 0.000 0.807 48 G HN 0.694 nan 8.290 nan 0.000 0.666 49 D N -0.694 119.630 120.400 -0.125 0.000 2.328 49 D HA 0.096 4.734 4.640 -0.004 0.000 0.221 49 D C 1.053 177.264 176.300 -0.148 0.000 1.072 49 D CA -0.338 53.592 54.000 -0.116 0.000 0.850 49 D CB -0.190 40.547 40.800 -0.105 0.000 0.922 49 D HN 0.424 nan 8.370 nan 0.000 0.516 50 R N -0.767 119.582 120.500 -0.251 0.000 3.770 50 R HA -0.155 4.183 4.340 -0.004 0.000 0.305 50 R C -0.303 175.890 176.300 -0.179 0.000 1.184 50 R CA 0.967 56.930 56.100 -0.228 0.000 0.823 50 R CB -2.708 27.599 30.300 0.013 0.000 1.285 50 R HN 0.502 nan 8.270 nan 0.000 0.499 51 S N -1.703 113.837 115.700 -0.266 0.000 2.664 51 S HA 0.769 5.237 4.470 -0.004 0.000 0.304 51 S C 0.116 174.659 174.600 -0.095 0.000 1.099 51 S CA -0.630 57.504 58.200 -0.109 0.000 1.003 51 S CB 2.705 65.833 63.200 -0.120 0.000 1.092 51 S HN 0.084 nan 8.310 nan 0.000 0.525 52 T N 1.711 116.313 114.554 0.079 0.000 2.887 52 T HA 0.510 4.858 4.350 -0.004 0.000 0.288 52 T C -1.562 173.165 174.700 0.045 0.000 1.021 52 T CA -0.729 61.383 62.100 0.020 0.000 1.000 52 T CB 1.294 70.132 68.868 -0.050 0.000 1.034 52 T HN 0.630 nan 8.240 nan 0.000 0.467 53 D N 1.657 122.026 120.400 -0.052 0.000 2.233 53 D HA 0.360 4.998 4.640 -0.004 0.000 0.240 53 D C -0.870 175.386 176.300 -0.072 0.000 1.074 53 D CA -0.039 54.018 54.000 0.095 0.000 0.838 53 D CB 1.127 42.012 40.800 0.143 0.000 1.124 53 D HN 0.450 nan 8.370 nan 0.000 0.475 54 Y N 0.419 120.822 120.300 0.171 0.000 2.429 54 Y HA 0.490 5.038 4.550 -0.004 0.000 0.342 54 Y C 1.268 177.248 175.900 0.134 0.000 1.004 54 Y CA -0.337 57.846 58.100 0.140 0.000 1.075 54 Y CB 2.099 40.636 38.460 0.129 0.000 1.214 54 Y HN 0.631 nan 8.280 nan 0.000 0.455 55 G N 2.025 110.956 108.800 0.218 0.000 2.698 55 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.233 55 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.233 55 G C 0.692 175.614 174.900 0.038 0.000 1.352 55 G CA 0.041 45.216 45.100 0.125 0.000 0.879 55 G HN 0.893 nan 8.290 nan 0.000 0.567 56 I N -0.684 119.821 120.570 -0.108 0.000 2.248 56 I HA -0.047 4.121 4.170 -0.004 0.000 0.248 56 I C 1.997 177.886 176.117 -0.380 0.000 1.107 56 I CA 2.020 63.129 61.300 -0.317 0.000 1.373 56 I CB -0.144 37.539 38.000 -0.527 0.000 1.055 56 I HN 0.408 nan 8.210 nan 0.000 0.418 57 F N 0.428 120.401 119.950 0.039 0.000 2.653 57 F HA 0.214 4.740 4.527 -0.002 0.000 0.304 57 F C 0.471 176.390 175.800 0.197 0.000 1.092 57 F CA -0.549 57.451 58.000 0.001 0.000 1.279 57 F CB 0.292 39.282 39.000 -0.017 0.000 1.044 57 F HN -0.023 nan 8.300 nan 0.000 0.564 58 Q N 1.406 121.415 119.800 0.348 0.000 2.443 58 Q HA -0.204 4.134 4.340 -0.004 0.000 0.337 58 Q C -0.272 176.051 176.000 0.538 0.000 1.401 58 Q CA 0.682 56.719 55.803 0.391 0.000 0.943 58 Q CB -1.862 27.081 28.738 0.342 0.000 1.177 58 Q HN 0.540 nan 8.270 nan 0.000 0.394 59 I N 1.168 122.034 120.570 0.492 0.000 2.471 59 I HA 0.054 4.222 4.170 -0.004 0.000 0.286 59 I C 1.341 177.735 176.117 0.462 0.000 1.079 59 I CA -0.008 61.565 61.300 0.455 0.000 1.398 59 I CB 0.520 38.747 38.000 0.379 0.000 1.403 59 I HN 0.188 nan 8.210 nan 0.000 0.530 60 N N 4.083 123.069 118.700 0.476 0.000 2.497 60 N HA -0.030 4.707 4.740 -0.004 0.000 0.268 60 N C 1.092 176.795 175.510 0.321 0.000 1.171 60 N CA -0.012 53.276 53.050 0.397 0.000 0.948 60 N CB 1.136 39.854 38.487 0.386 0.000 1.069 60 N HN 0.726 nan 8.380 nan 0.000 0.460 61 S N 3.439 119.291 115.700 0.254 0.000 2.481 61 S HA -0.124 4.344 4.470 -0.004 0.000 0.231 61 S C 1.737 176.301 174.600 -0.060 0.000 0.996 61 S CA 0.424 58.709 58.200 0.143 0.000 0.942 61 S CB 0.029 63.390 63.200 0.268 0.000 0.768 61 S HN 0.762 nan 8.310 nan 0.000 0.520 62 R N 0.150 120.510 120.500 -0.233 0.000 2.093 62 R HA 0.105 4.443 4.340 -0.004 0.000 0.224 62 R C 1.207 177.071 176.300 -0.726 0.000 1.101 62 R CA 1.343 57.128 56.100 -0.524 0.000 0.979 62 R CB -0.384 29.459 30.300 -0.761 0.000 0.877 62 R HN 0.581 nan 8.270 nan 0.000 0.441 63 Y N -3.090 117.027 120.300 -0.305 0.000 2.430 63 Y HA 0.224 4.773 4.550 -0.002 0.000 0.254 63 Y C 0.792 176.212 175.900 -0.799 0.000 1.088 63 Y CA -0.547 57.145 58.100 -0.680 0.000 1.267 63 Y CB 0.508 38.172 38.460 -1.326 0.000 1.204 63 Y HN 0.017 nan 8.280 nan 0.000 0.515 64 W N -1.151 120.225 121.300 0.126 0.000 3.283 64 W HA 0.268 4.924 4.660 -0.006 0.000 0.235 64 W C 0.373 176.904 176.519 0.021 0.000 1.123 64 W CA -0.321 57.062 57.345 0.062 0.000 1.534 64 W CB 0.318 29.818 29.460 0.067 0.000 0.839 64 W HN -0.082 nan 8.180 nan 0.000 0.734 65 c N -0.097 118.623 118.600 0.200 0.000 2.779 65 c HA 0.734 5.302 4.570 -0.004 0.000 0.314 65 c C -0.438 173.654 174.090 0.004 0.000 1.231 65 c CA -1.230 55.149 56.329 0.085 0.000 1.652 65 c CB 0.894 43.422 42.510 0.031 0.000 2.198 65 c HN 0.214 nan 8.230 nan 0.000 0.483 66 N N 0.682 119.368 118.700 -0.024 0.000 2.421 66 N HA 0.488 5.226 4.740 -0.004 0.000 0.285 66 N C 0.072 175.529 175.510 -0.088 0.000 1.027 66 N CA -0.103 52.926 53.050 -0.036 0.000 0.918 66 N CB 1.096 39.581 38.487 -0.004 0.000 1.152 66 N HN 0.871 nan 8.380 nan 0.000 0.485 67 D N 2.131 122.492 120.400 -0.064 0.000 2.500 67 D HA 0.204 4.842 4.640 -0.004 0.000 0.217 67 D C 1.202 177.507 176.300 0.008 0.000 1.159 67 D CA 0.317 54.285 54.000 -0.053 0.000 0.828 67 D CB -0.260 40.528 40.800 -0.021 0.000 1.039 67 D HN 0.717 nan 8.370 nan 0.000 0.512 68 G N 2.255 111.057 108.800 0.004 0.000 2.674 68 G HA2 -0.492 3.466 3.960 -0.004 0.000 0.236 68 G HA3 -0.492 3.466 3.960 -0.004 0.000 0.236 68 G C 1.200 176.113 174.900 0.022 0.000 1.178 68 G CA 0.907 46.013 45.100 0.011 0.000 0.721 68 G HN 0.598 nan 8.290 nan 0.000 0.515 69 K N 0.338 120.763 120.400 0.043 0.000 2.400 69 K HA 0.282 4.600 4.320 -0.004 0.000 0.194 69 K C 0.553 177.184 176.600 0.051 0.000 1.033 69 K CA 0.905 57.222 56.287 0.050 0.000 1.021 69 K CB 0.079 32.619 32.500 0.067 0.000 0.808 69 K HN 0.317 nan 8.250 nan 0.000 0.505 70 T N 4.350 118.932 114.554 0.046 0.000 2.884 70 T HA 0.203 4.551 4.350 -0.004 0.000 0.298 70 T C -2.342 172.349 174.700 -0.014 0.000 0.998 70 T CA -1.236 60.877 62.100 0.022 0.000 1.124 70 T CB 1.130 70.003 68.868 0.007 0.000 0.931 70 T HN 0.151 nan 8.240 nan 0.000 0.531 71 P HA 0.355 nan 4.420 nan 0.000 0.281 71 P C 0.795 178.051 177.300 -0.073 0.000 1.249 71 P CA -0.252 62.826 63.100 -0.038 0.000 0.810 71 P CB 0.693 32.376 31.700 -0.029 0.000 1.008 72 G N 0.705 109.466 108.800 -0.065 0.000 2.187 72 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.261 72 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.261 72 G C 0.465 175.292 174.900 -0.122 0.000 1.000 72 G CA 0.183 45.234 45.100 -0.083 0.000 0.718 72 G HN 0.886 nan 8.290 nan 0.000 0.519 73 A N -0.604 122.150 122.820 -0.110 0.000 2.462 73 A HA 0.663 4.981 4.320 -0.004 0.000 0.243 73 A C 1.564 179.089 177.584 -0.098 0.000 1.076 73 A CA 0.633 52.589 52.037 -0.135 0.000 0.773 73 A CB 0.826 19.768 19.000 -0.097 0.000 1.010 73 A HN 1.511 nan 8.150 nan 0.000 0.493 74 V N -0.507 119.335 119.914 -0.120 0.000 3.570 74 V HA 0.174 4.292 4.120 -0.004 0.000 0.257 74 V C 0.776 176.843 176.094 -0.045 0.000 1.272 74 V CA 0.624 62.878 62.300 -0.076 0.000 1.079 74 V CB -1.481 30.288 31.823 -0.090 0.000 0.829 74 V HN 0.988 nan 8.190 nan 0.000 0.454 75 N N 1.186 119.854 118.700 -0.053 0.000 2.705 75 N HA -0.264 4.474 4.740 -0.004 0.000 0.255 75 N C 0.914 176.421 175.510 -0.004 0.000 1.008 75 N CA 0.871 53.930 53.050 0.016 0.000 0.742 75 N CB -0.995 37.539 38.487 0.078 0.000 0.906 75 N HN 0.794 nan 8.380 nan 0.000 0.541 76 A N -0.703 122.070 122.820 -0.079 0.000 2.024 76 A HA -0.144 4.174 4.320 -0.004 0.000 0.220 76 A C 2.311 179.776 177.584 -0.199 0.000 1.164 76 A CA 1.520 53.479 52.037 -0.130 0.000 0.643 76 A CB -0.475 18.443 19.000 -0.137 0.000 0.806 76 A HN 0.696 nan 8.150 nan 0.000 0.451 77 c N -1.804 116.803 118.600 0.012 0.000 2.562 77 c HA 0.221 4.789 4.570 -0.004 0.000 0.266 77 c C 0.720 174.760 174.090 -0.083 0.000 1.382 77 c CA 0.212 56.532 56.329 -0.015 0.000 1.742 77 c CB -2.027 40.546 42.510 0.105 0.000 1.812 77 c HN 0.800 nan 8.230 nan 0.000 0.559 78 H N -0.879 118.242 119.070 0.085 0.000 2.756 78 H HA -0.145 4.409 4.556 -0.004 0.000 0.315 78 H C -0.231 175.120 175.328 0.038 0.000 1.210 78 H CA 0.264 56.341 56.048 0.049 0.000 1.150 78 H CB -1.177 28.609 29.762 0.041 0.000 1.463 78 H HN 0.397 nan 8.280 nan 0.000 0.427 79 L N 0.842 122.145 121.223 0.133 0.000 2.455 79 L HA 0.388 4.726 4.340 -0.004 0.000 0.264 79 L C -0.202 176.687 176.870 0.031 0.000 0.968 79 L CA -0.535 54.351 54.840 0.076 0.000 0.827 79 L CB 2.226 44.327 42.059 0.070 0.000 1.317 79 L HN 0.080 nan 8.230 nan 0.000 0.407 80 S N 1.489 117.192 115.700 0.004 0.000 2.548 80 S HA 0.065 4.533 4.470 -0.004 0.000 0.277 80 S C 1.148 175.687 174.600 -0.101 0.000 1.315 80 S CA -0.665 57.509 58.200 -0.044 0.000 1.050 80 S CB 1.141 64.321 63.200 -0.034 0.000 0.918 80 S HN 0.762 nan 8.310 nan 0.000 0.497 81 c N 2.243 120.700 118.600 -0.238 0.000 2.419 81 c HA -0.105 4.463 4.570 -0.004 0.000 0.281 81 c C 3.033 176.926 174.090 -0.328 0.000 1.336 81 c CA 1.030 57.078 56.329 -0.468 0.000 1.770 81 c CB -1.782 39.995 42.510 -1.223 0.000 1.929 81 c HN 1.068 nan 8.230 nan 0.000 0.509 82 S N 1.267 116.850 115.700 -0.195 0.000 2.383 82 S HA -0.231 4.237 4.470 -0.004 0.000 0.229 82 S C 1.629 176.232 174.600 0.006 0.000 1.030 82 S CA 1.434 59.608 58.200 -0.044 0.000 1.002 82 S CB -0.532 62.661 63.200 -0.012 0.000 0.829 82 S HN 0.696 nan 8.310 nan 0.000 0.467 83 K N 0.730 121.125 120.400 -0.009 0.000 2.442 83 K HA 0.143 4.461 4.320 -0.004 0.000 0.198 83 K C 1.285 177.907 176.600 0.038 0.000 1.044 83 K CA 0.797 57.094 56.287 0.016 0.000 0.948 83 K CB -0.345 32.163 32.500 0.014 0.000 0.762 83 K HN 0.483 nan 8.250 nan 0.000 0.472 84 L N 0.541 121.794 121.223 0.051 0.000 2.628 84 L HA 0.088 4.426 4.340 -0.004 0.000 0.229 84 L C 1.101 178.041 176.870 0.117 0.000 1.137 84 L CA 0.121 55.016 54.840 0.091 0.000 0.909 84 L CB 0.136 42.276 42.059 0.134 0.000 1.137 84 L HN 0.106 nan 8.230 nan 0.000 0.470 85 L N -0.453 120.837 121.223 0.111 0.000 2.728 85 L HA 0.139 4.476 4.340 -0.004 0.000 0.238 85 L C 0.416 177.334 176.870 0.080 0.000 1.143 85 L CA -0.379 54.532 54.840 0.119 0.000 0.937 85 L CB -0.139 42.013 42.059 0.155 0.000 1.225 85 L HN 0.247 nan 8.230 nan 0.000 0.507 86 D N -2.050 118.389 120.400 0.065 0.000 2.511 86 D HA 0.061 4.699 4.640 -0.004 0.000 0.276 86 D C 0.341 176.674 176.300 0.056 0.000 1.220 86 D CA -0.505 53.524 54.000 0.050 0.000 1.077 86 D CB 0.551 41.373 40.800 0.037 0.000 1.126 86 D HN -0.187 nan 8.370 nan 0.000 0.583 87 D N -1.610 118.815 120.400 0.042 0.000 2.340 87 D HA -0.004 4.634 4.640 -0.004 0.000 0.220 87 D C -0.139 176.217 176.300 0.093 0.000 1.039 87 D CA 0.170 54.201 54.000 0.053 0.000 0.866 87 D CB -0.547 40.245 40.800 -0.013 0.000 0.913 87 D HN 0.481 nan 8.370 nan 0.000 0.523 88 N N 1.359 120.101 118.700 0.071 0.000 2.426 88 N HA 0.152 4.890 4.740 -0.004 0.000 0.257 88 N C 1.023 176.572 175.510 0.065 0.000 1.002 88 N CA -0.308 52.785 53.050 0.072 0.000 0.942 88 N CB 0.888 39.398 38.487 0.038 0.000 1.112 88 N HN -0.036 nan 8.380 nan 0.000 0.499 89 I N 1.682 122.290 120.570 0.063 0.000 3.810 89 I HA 0.254 4.422 4.170 -0.004 0.000 0.322 89 I C 1.585 177.691 176.117 -0.020 0.000 1.288 89 I CA -0.224 61.069 61.300 -0.012 0.000 1.143 89 I CB 0.089 38.011 38.000 -0.130 0.000 1.012 89 I HN 0.397 nan 8.210 nan 0.000 0.423 90 A N 2.703 125.519 122.820 -0.007 0.000 1.917 90 A HA -0.287 4.031 4.320 -0.004 0.000 0.219 90 A C 1.790 179.361 177.584 -0.021 0.000 1.182 90 A CA 2.571 54.594 52.037 -0.022 0.000 0.633 90 A CB -0.900 18.093 19.000 -0.012 0.000 0.819 90 A HN 0.711 nan 8.150 nan 0.000 0.448 91 D N -0.111 120.289 120.400 0.000 0.000 2.194 91 D HA -0.049 4.589 4.640 -0.004 0.000 0.204 91 D C 0.956 177.269 176.300 0.021 0.000 0.964 91 D CA 1.119 55.124 54.000 0.008 0.000 0.846 91 D CB -0.482 40.331 40.800 0.021 0.000 0.962 91 D HN 0.463 nan 8.370 nan 0.000 0.490 92 D N 0.579 121.005 120.400 0.043 0.000 2.144 92 D HA -0.110 4.528 4.640 -0.004 0.000 0.200 92 D C 2.081 178.451 176.300 0.117 0.000 0.978 92 D CA 0.537 54.607 54.000 0.116 0.000 0.833 92 D CB -0.241 40.624 40.800 0.108 0.000 0.961 92 D HN 0.105 nan 8.370 nan 0.000 0.470 93 V N 1.070 121.004 119.914 0.033 0.000 2.295 93 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 93 V C 2.450 178.402 176.094 -0.236 0.000 1.049 93 V CA 1.826 64.047 62.300 -0.133 0.000 1.024 93 V CB -0.830 30.892 31.823 -0.169 0.000 0.648 93 V HN 0.256 nan 8.190 nan 0.000 0.447 94 A N -1.170 121.563 122.820 -0.145 0.000 1.917 94 A HA -0.327 3.991 4.320 -0.004 0.000 0.219 94 A C 2.418 179.923 177.584 -0.131 0.000 1.182 94 A CA 2.331 54.283 52.037 -0.141 0.000 0.633 94 A CB -1.232 17.727 19.000 -0.069 0.000 0.819 94 A HN 0.629 nan 8.150 nan 0.000 0.448 95 c N -0.964 117.591 118.600 -0.075 0.000 2.457 95 c HA 0.214 4.782 4.570 -0.004 0.000 0.278 95 c C 3.139 177.142 174.090 -0.144 0.000 1.309 95 c CA 1.014 57.309 56.329 -0.057 0.000 1.735 95 c CB -1.295 41.234 42.510 0.032 0.000 1.992 95 c HN 0.671 nan 8.230 nan 0.000 0.493 96 A N 0.138 122.859 122.820 -0.164 0.000 1.969 96 A HA -0.119 4.199 4.320 -0.004 0.000 0.218 96 A C 2.205 179.649 177.584 -0.233 0.000 1.169 96 A CA 1.513 53.423 52.037 -0.213 0.000 0.635 96 A CB -0.542 18.108 19.000 -0.584 0.000 0.810 96 A HN 0.744 nan 8.150 nan 0.000 0.445 97 K N -0.781 119.396 120.400 -0.373 0.000 2.147 97 K HA -0.158 4.160 4.320 -0.004 0.000 0.205 97 K C 2.258 178.799 176.600 -0.097 0.000 1.049 97 K CA 1.457 57.491 56.287 -0.422 0.000 0.936 97 K CB -0.087 31.954 32.500 -0.764 0.000 0.722 97 K HN 0.388 nan 8.250 nan 0.000 0.446 98 R N 1.111 121.533 120.500 -0.131 0.000 2.073 98 R HA -0.069 4.269 4.340 -0.004 0.000 0.229 98 R C 1.818 177.998 176.300 -0.200 0.000 1.120 98 R CA 1.171 57.226 56.100 -0.074 0.000 0.967 98 R CB -0.599 29.683 30.300 -0.030 0.000 0.862 98 R HN -0.083 nan 8.270 nan 0.000 0.436 99 V N 0.984 120.580 119.914 -0.530 0.000 2.324 99 V HA -0.248 3.870 4.120 -0.004 0.000 0.250 99 V C 2.215 178.064 176.094 -0.409 0.000 1.060 99 V CA 1.909 63.618 62.300 -0.985 0.000 1.042 99 V CB -0.654 30.454 31.823 -1.191 0.000 0.650 99 V HN 0.476 nan 8.190 nan 0.000 0.450 100 V N -1.795 118.038 119.914 -0.135 0.000 3.510 100 V HA 0.027 4.145 4.120 -0.004 0.000 0.270 100 V C 2.073 178.178 176.094 0.019 0.000 1.201 100 V CA 1.135 63.427 62.300 -0.015 0.000 1.166 100 V CB -0.996 30.899 31.823 0.120 0.000 0.825 100 V HN 0.410 nan 8.190 nan 0.000 0.484 101 R N 0.269 120.790 120.500 0.036 0.000 2.299 101 R HA 0.129 4.466 4.340 -0.004 0.000 0.197 101 R C 0.201 176.519 176.300 0.029 0.000 0.971 101 R CA 0.257 56.385 56.100 0.047 0.000 1.030 101 R CB -0.031 30.315 30.300 0.077 0.000 0.932 101 R HN 0.527 nan 8.270 nan 0.000 0.477 102 D N -0.237 120.179 120.400 0.027 0.000 2.354 102 D HA 0.083 4.721 4.640 -0.004 0.000 0.247 102 D C -1.485 174.812 176.300 -0.006 0.000 1.138 102 D CA -2.049 51.975 54.000 0.040 0.000 0.958 102 D CB 0.878 41.739 40.800 0.102 0.000 1.144 102 D HN -0.220 nan 8.370 nan 0.000 0.458 103 P HA -0.160 nan 4.420 nan 0.000 0.216 103 P C 0.792 178.071 177.300 -0.035 0.000 1.150 103 P CA 1.401 64.487 63.100 -0.024 0.000 0.843 103 P CB 0.241 31.928 31.700 -0.021 0.000 0.787 104 Q N -1.239 118.535 119.800 -0.044 0.000 2.432 104 Q HA 0.134 4.471 4.340 -0.004 0.000 0.205 104 Q C 1.397 177.348 176.000 -0.081 0.000 0.945 104 Q CA 0.467 56.239 55.803 -0.052 0.000 0.924 104 Q CB -0.298 28.403 28.738 -0.061 0.000 1.016 104 Q HN 0.218 nan 8.270 nan 0.000 0.503 105 G N 1.847 110.590 108.800 -0.094 0.000 2.596 105 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.295 105 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.295 105 G C 0.588 175.373 174.900 -0.190 0.000 1.240 105 G CA 0.280 45.300 45.100 -0.132 0.000 0.985 105 G HN 0.423 nan 8.290 nan 0.000 0.555 106 I N 1.408 121.778 120.570 -0.334 0.000 2.700 106 I HA -0.032 4.136 4.170 -0.004 0.000 0.261 106 I C 2.609 178.497 176.117 -0.382 0.000 1.219 106 I CA 1.427 62.425 61.300 -0.503 0.000 1.463 106 I CB -0.177 37.124 38.000 -1.166 0.000 1.092 106 I HN 0.467 nan 8.210 nan 0.000 0.452 107 R N 0.509 120.867 120.500 -0.237 0.000 2.357 107 R HA -0.012 4.326 4.340 -0.004 0.000 0.202 107 R C 2.075 178.407 176.300 0.054 0.000 1.047 107 R CA 0.628 56.760 56.100 0.052 0.000 1.034 107 R CB -0.280 30.070 30.300 0.083 0.000 0.875 107 R HN 0.398 nan 8.270 nan 0.000 0.473 108 A N 0.632 123.417 122.820 -0.059 0.000 1.969 108 A HA -0.102 4.216 4.320 -0.004 0.000 0.218 108 A C 0.392 177.914 177.584 -0.103 0.000 1.169 108 A CA 0.455 52.383 52.037 -0.182 0.000 0.635 108 A CB -0.065 18.631 19.000 -0.507 0.000 0.810 108 A HN 0.298 nan 8.150 nan 0.000 0.445 109 W N 0.075 121.397 121.300 0.037 0.000 2.357 109 W HA 0.331 4.989 4.660 -0.004 0.000 0.317 109 W C 1.077 177.687 176.519 0.152 0.000 1.101 109 W CA -0.664 56.743 57.345 0.105 0.000 1.380 109 W CB 1.058 30.582 29.460 0.107 0.000 1.266 109 W HN 0.055 nan 8.180 nan 0.000 0.419 110 V N 4.911 125.007 119.914 0.304 0.000 2.490 110 V HA -0.282 3.836 4.120 -0.004 0.000 0.250 110 V C 2.089 178.291 176.094 0.180 0.000 1.061 110 V CA 2.733 65.157 62.300 0.207 0.000 1.064 110 V CB -0.339 31.565 31.823 0.135 0.000 0.670 110 V HN 0.615 nan 8.190 nan 0.000 0.461 111 A N -1.540 121.412 122.820 0.220 0.000 2.067 111 A HA -0.236 4.082 4.320 -0.004 0.000 0.219 111 A C 1.857 179.470 177.584 0.049 0.000 1.158 111 A CA 1.617 53.724 52.037 0.117 0.000 0.661 111 A CB -0.816 18.299 19.000 0.192 0.000 0.801 111 A HN 0.873 nan 8.150 nan 0.000 0.452 112 W N 0.301 121.599 121.300 -0.004 0.000 2.441 112 W HA -0.012 4.645 4.660 -0.005 0.000 0.302 112 W C 2.222 178.680 176.519 -0.103 0.000 1.191 112 W CA 1.323 58.622 57.345 -0.077 0.000 1.327 112 W CB -0.078 29.361 29.460 -0.035 0.000 1.128 112 W HN 0.169 nan 8.180 nan 0.000 0.522 113 R N 0.179 120.766 120.500 0.145 0.000 2.120 113 R HA -0.145 4.193 4.340 -0.004 0.000 0.234 113 R C 1.570 177.721 176.300 -0.248 0.000 1.123 113 R CA 1.533 57.586 56.100 -0.078 0.000 0.975 113 R CB -0.397 29.966 30.300 0.104 0.000 0.866 113 R HN 0.236 nan 8.270 nan 0.000 0.446 114 N N -0.343 118.228 118.700 -0.215 0.000 2.409 114 N HA -0.003 4.735 4.740 -0.004 0.000 0.174 114 N C 1.189 176.457 175.510 -0.405 0.000 1.037 114 N CA 0.717 53.613 53.050 -0.256 0.000 0.898 114 N CB 0.322 38.699 38.487 -0.183 0.000 1.010 114 N HN 0.092 nan 8.380 nan 0.000 0.445 115 R N -0.935 119.220 120.500 -0.576 0.000 2.404 115 R HA 0.336 4.674 4.340 -0.004 0.000 0.237 115 R C 0.845 176.743 176.300 -0.669 0.000 0.907 115 R CA 0.108 55.726 56.100 -0.803 0.000 1.063 115 R CB 0.158 29.477 30.300 -1.637 0.000 1.134 115 R HN 0.212 nan 8.270 nan 0.000 0.529 116 c N -0.315 117.840 118.600 -0.742 0.000 2.544 116 c HA 0.174 4.742 4.570 -0.004 0.000 0.475 116 c C 1.225 174.787 174.090 -0.880 0.000 1.360 116 c CA -0.380 55.482 56.329 -0.778 0.000 2.555 116 c CB 0.020 41.926 42.510 -1.007 0.000 3.012 116 c HN 0.373 nan 8.230 nan 0.000 0.552 117 Q N 2.146 121.146 119.800 -1.335 0.000 2.308 117 Q HA -0.042 4.295 4.340 -0.004 0.000 0.313 117 Q C 0.155 175.885 176.000 -0.450 0.000 1.075 117 Q CA 1.170 56.342 55.803 -1.052 0.000 0.995 117 Q CB -0.258 27.961 28.738 -0.865 0.000 1.107 117 Q HN 0.673 nan 8.270 nan 0.000 0.380 118 N N 1.545 120.090 118.700 -0.258 0.000 2.828 118 N HA -0.243 4.495 4.740 -0.004 0.000 0.248 118 N C -0.954 174.489 175.510 -0.112 0.000 1.044 118 N CA 0.842 53.812 53.050 -0.133 0.000 0.851 118 N CB -0.429 37.991 38.487 -0.112 0.000 1.136 118 N HN 0.570 nan 8.380 nan 0.000 0.572 119 R N 0.224 120.646 120.500 -0.130 0.000 2.943 119 R HA 0.330 4.668 4.340 -0.004 0.000 0.246 119 R C -0.605 175.683 176.300 -0.018 0.000 1.201 119 R CA -0.895 55.162 56.100 -0.073 0.000 1.056 119 R CB 0.684 30.931 30.300 -0.087 0.000 1.243 119 R HN -0.037 nan 8.270 nan 0.000 0.498 120 D N 1.682 122.088 120.400 0.011 0.000 2.339 120 D HA 0.061 4.698 4.640 -0.004 0.000 0.256 120 D C 0.505 176.867 176.300 0.103 0.000 1.214 120 D CA 0.101 54.126 54.000 0.042 0.000 0.877 120 D CB 1.317 42.134 40.800 0.028 0.000 1.111 120 D HN 0.396 nan 8.370 nan 0.000 0.478 121 V N 1.919 121.922 119.914 0.149 0.000 3.427 121 V HA 0.244 4.362 4.120 -0.004 0.000 0.305 121 V C 1.920 178.188 176.094 0.290 0.000 1.412 121 V CA -0.281 62.210 62.300 0.318 0.000 1.086 121 V CB -0.181 31.810 31.823 0.281 0.000 0.964 121 V HN 0.330 nan 8.190 nan 0.000 0.439 122 R N 1.870 122.457 120.500 0.145 0.000 2.159 122 R HA -0.161 4.177 4.340 -0.004 0.000 0.237 122 R C 2.444 178.788 176.300 0.075 0.000 1.131 122 R CA 1.918 58.081 56.100 0.106 0.000 0.982 122 R CB -0.271 30.067 30.300 0.062 0.000 0.868 122 R HN 0.852 nan 8.270 nan 0.000 0.453 123 Q N 0.107 119.907 119.800 -0.001 0.000 2.170 123 Q HA -0.222 4.116 4.340 -0.004 0.000 0.203 123 Q C 1.229 177.161 176.000 -0.113 0.000 0.976 123 Q CA 1.619 57.356 55.803 -0.111 0.000 0.858 123 Q CB -0.478 28.113 28.738 -0.245 0.000 0.907 123 Q HN 0.454 nan 8.270 nan 0.000 0.433 124 Y N 1.563 121.920 120.300 0.095 0.000 2.333 124 Y HA -0.130 4.418 4.550 -0.003 0.000 0.290 124 Y C 2.353 178.303 175.900 0.084 0.000 1.144 124 Y CA 1.434 59.603 58.100 0.115 0.000 1.228 124 Y CB 0.076 38.632 38.460 0.160 0.000 0.985 124 Y HN 0.224 nan 8.280 nan 0.000 0.542 125 V N -3.660 116.365 119.914 0.185 0.000 3.528 125 V HA 0.201 4.319 4.120 -0.004 0.000 0.294 125 V C 0.233 176.369 176.094 0.070 0.000 1.404 125 V CA -0.417 61.956 62.300 0.121 0.000 1.065 125 V CB -0.273 31.622 31.823 0.119 0.000 0.904 125 V HN -0.081 nan 8.190 nan 0.000 0.435 126 Q N 2.363 122.194 119.800 0.052 0.000 2.269 126 Q HA 0.376 4.714 4.340 -0.004 0.000 0.300 126 Q C 1.420 177.434 176.000 0.023 0.000 1.070 126 Q CA 1.372 57.192 55.803 0.028 0.000 0.957 126 Q CB -0.123 28.622 28.738 0.012 0.000 1.131 126 Q HN 1.063 nan 8.270 nan 0.000 0.377 127 G N 2.112 110.925 108.800 0.021 0.000 2.198 127 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.260 127 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.260 127 G C 0.633 175.543 174.900 0.018 0.000 1.025 127 G CA 0.224 45.334 45.100 0.017 0.000 0.769 127 G HN 0.699 nan 8.290 nan 0.000 0.507 128 c N -0.271 118.343 118.600 0.024 0.000 2.799 128 c HA 0.552 5.120 4.570 -0.004 0.000 0.267 128 c C 2.253 176.354 174.090 0.020 0.000 1.257 128 c CA 0.462 56.803 56.329 0.021 0.000 1.702 128 c CB -0.708 41.817 42.510 0.025 0.000 1.934 128 c HN 2.075 nan 8.230 nan 0.000 0.594 129 G N 1.752 110.564 108.800 0.021 0.000 2.246 129 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.273 129 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.273 129 G C -0.006 174.906 174.900 0.021 0.000 1.055 129 G CA 0.607 45.718 45.100 0.019 0.000 0.851 129 G HN 0.799 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.930 119.914 0.027 0.000 2.409 130 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.845 31.823 0.036 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556