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_A 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 0.000 176.576 176.600 -0.039 0.000 0.988 1 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 2 V N 2.661 122.542 119.914 -0.054 0.000 2.334 2 V HA 0.419 4.534 4.120 -0.007 0.000 0.281 2 V C -0.676 175.446 176.094 0.047 0.000 1.016 2 V CA -0.526 61.811 62.300 0.061 0.000 0.832 2 V CB 0.352 32.209 31.823 0.056 0.000 0.999 2 V HN 0.592 nan 8.190 nan 0.000 0.439 3 F N 2.681 122.656 119.950 0.041 0.000 2.380 3 F HA 0.350 4.870 4.527 -0.012 0.000 0.325 3 F C 1.236 177.026 175.800 -0.017 0.000 1.136 3 F CA -0.295 57.689 58.000 -0.027 0.000 1.171 3 F CB 0.804 39.723 39.000 -0.135 0.000 1.230 3 F HN 0.449 nan 8.300 nan 0.000 0.554 4 E N 1.392 121.673 120.200 0.134 0.000 2.319 4 E HA 0.173 4.518 4.350 -0.007 0.000 0.268 4 E C 0.776 177.367 176.600 -0.015 0.000 1.050 4 E CA -0.571 55.879 56.400 0.083 0.000 0.878 4 E CB 1.154 30.880 29.700 0.043 0.000 1.066 4 E HN 0.604 nan 8.360 nan 0.000 0.406 5 R N 1.345 121.818 120.500 -0.045 0.000 2.179 5 R HA -0.255 4.080 4.340 -0.007 0.000 0.238 5 R C 1.917 178.149 176.300 -0.113 0.000 1.119 5 R CA 2.774 58.785 56.100 -0.147 0.000 0.915 5 R CB -0.600 29.728 30.300 0.046 0.000 0.870 5 R HN 0.678 nan 8.270 nan 0.000 0.432 6 c N 0.359 118.942 118.600 -0.029 0.000 2.419 6 c HA -0.051 4.515 4.570 -0.007 0.000 0.281 6 c C 2.549 176.631 174.090 -0.013 0.000 1.336 6 c CA 0.821 57.141 56.329 -0.015 0.000 1.770 6 c CB -0.990 41.522 42.510 0.005 0.000 1.929 6 c HN 0.658 nan 8.230 nan 0.000 0.509 7 E N 0.597 120.802 120.200 0.008 0.000 2.107 7 E HA -0.193 4.153 4.350 -0.007 0.000 0.191 7 E C 2.068 178.705 176.600 0.061 0.000 0.982 7 E CA 0.851 57.290 56.400 0.064 0.000 0.809 7 E CB -0.141 29.633 29.700 0.122 0.000 0.756 7 E HN 0.513 nan 8.360 nan 0.000 0.459 8 L N 1.047 122.240 121.223 -0.050 0.000 2.056 8 L HA -0.056 4.280 4.340 -0.007 0.000 0.207 8 L C 2.283 179.009 176.870 -0.239 0.000 1.078 8 L CA 2.110 56.751 54.840 -0.332 0.000 0.749 8 L CB -0.807 40.873 42.059 -0.631 0.000 0.901 8 L HN 0.152 nan 8.230 nan 0.000 0.433 9 A N -0.211 122.519 122.820 -0.149 0.000 1.865 9 A HA -0.256 4.060 4.320 -0.007 0.000 0.217 9 A C 2.459 180.017 177.584 -0.043 0.000 1.191 9 A CA 2.102 54.098 52.037 -0.068 0.000 0.623 9 A CB -0.597 18.390 19.000 -0.021 0.000 0.826 9 A HN 0.513 nan 8.150 nan 0.000 0.444 10 R N -1.283 119.199 120.500 -0.029 0.000 2.092 10 R HA -0.065 4.270 4.340 -0.007 0.000 0.231 10 R C 2.309 178.593 176.300 -0.025 0.000 1.119 10 R CA 1.677 57.768 56.100 -0.014 0.000 0.970 10 R CB -0.667 29.634 30.300 0.002 0.000 0.864 10 R HN 0.550 nan 8.270 nan 0.000 0.440 11 T N 1.746 116.279 114.554 -0.035 0.000 2.746 11 T HA -0.073 4.273 4.350 -0.007 0.000 0.267 11 T C 1.874 176.521 174.700 -0.088 0.000 1.039 11 T CA 0.975 63.049 62.100 -0.043 0.000 1.142 11 T CB -0.116 68.731 68.868 -0.034 0.000 0.866 11 T HN 0.128 nan 8.240 nan 0.000 0.444 12 L N 0.571 121.717 121.223 -0.128 0.000 2.083 12 L HA -0.123 4.212 4.340 -0.007 0.000 0.209 12 L C 2.633 179.438 176.870 -0.108 0.000 1.083 12 L CA 1.347 56.099 54.840 -0.146 0.000 0.752 12 L CB -0.491 41.482 42.059 -0.142 0.000 0.899 12 L HN 0.229 nan 8.230 nan 0.000 0.433 13 K N 0.591 120.958 120.400 -0.055 0.000 2.002 13 K HA -0.180 4.136 4.320 -0.007 0.000 0.209 13 K C 2.254 178.835 176.600 -0.031 0.000 1.048 13 K CA 1.319 57.591 56.287 -0.024 0.000 0.930 13 K CB -0.134 32.365 32.500 -0.002 0.000 0.714 13 K HN -0.005 nan 8.250 nan 0.000 0.438 14 R N 0.034 120.515 120.500 -0.033 0.000 2.117 14 R HA -0.105 4.231 4.340 -0.007 0.000 0.243 14 R C 1.910 178.183 176.300 -0.046 0.000 1.143 14 R CA 1.737 57.820 56.100 -0.029 0.000 0.968 14 R CB -0.361 29.926 30.300 -0.022 0.000 0.863 14 R HN 0.262 nan 8.270 nan 0.000 0.444 15 L N -0.581 120.596 121.223 -0.076 0.000 2.610 15 L HA 0.112 4.448 4.340 -0.007 0.000 0.232 15 L C 1.071 177.863 176.870 -0.130 0.000 1.149 15 L CA 0.511 55.287 54.840 -0.107 0.000 0.872 15 L CB 0.253 42.231 42.059 -0.135 0.000 0.992 15 L HN 0.483 nan 8.230 nan 0.000 0.447 16 G N -0.837 107.909 108.800 -0.090 0.000 2.132 16 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.228 16 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.228 16 G C 0.730 175.593 174.900 -0.061 0.000 1.000 16 G CA 0.148 45.216 45.100 -0.052 0.000 0.693 16 G HN 0.152 nan 8.290 nan 0.000 0.515 17 M N 0.249 119.769 119.600 -0.132 0.000 2.510 17 M HA 0.155 4.630 4.480 -0.007 0.000 0.256 17 M C 0.757 177.138 176.300 0.134 0.000 1.132 17 M CA 0.191 55.383 55.300 -0.181 0.000 1.105 17 M CB -0.328 31.869 32.600 -0.670 0.000 1.375 17 M HN 0.235 nan 8.290 nan 0.000 0.477 18 D N 1.358 121.832 120.400 0.125 0.000 2.349 18 D HA 0.292 4.927 4.640 -0.007 0.000 0.266 18 D C 1.166 177.577 176.300 0.185 0.000 1.293 18 D CA 1.181 55.287 54.000 0.178 0.000 0.926 18 D CB 0.203 41.065 40.800 0.105 0.000 1.090 18 D HN 0.566 nan 8.370 nan 0.000 0.502 19 G N 3.676 112.608 108.800 0.221 0.000 2.143 19 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.249 19 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.249 19 G C 0.257 175.252 174.900 0.158 0.000 0.981 19 G CA 0.147 45.336 45.100 0.149 0.000 0.665 19 G HN 0.600 nan 8.290 nan 0.000 0.528 20 Y N 2.504 122.912 120.300 0.180 0.000 2.650 20 Y HA 0.317 4.868 4.550 0.001 0.000 0.331 20 Y C 1.617 177.588 175.900 0.119 0.000 1.165 20 Y CA 0.608 58.798 58.100 0.151 0.000 1.473 20 Y CB 0.313 38.879 38.460 0.177 0.000 1.224 20 Y HN 0.385 nan 8.280 nan 0.000 0.533 21 R N 3.731 123.940 120.500 -0.486 0.000 3.627 21 R HA -0.219 4.117 4.340 -0.007 0.000 0.281 21 R C 0.986 177.196 176.300 -0.151 0.000 1.140 21 R CA 0.958 56.859 56.100 -0.331 0.000 0.761 21 R CB -2.416 27.683 30.300 -0.335 0.000 1.181 21 R HN 1.452 nan 8.270 nan 0.000 0.472 22 G N -0.261 108.481 108.800 -0.096 0.000 2.148 22 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.254 22 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.254 22 G C 0.254 175.117 174.900 -0.062 0.000 0.981 22 G CA 0.366 45.431 45.100 -0.059 0.000 0.670 22 G HN 0.436 nan 8.290 nan 0.000 0.528 23 I N 2.489 123.017 120.570 -0.070 0.000 2.312 23 I HA 0.387 4.552 4.170 -0.007 0.000 0.291 23 I C 1.214 177.292 176.117 -0.065 0.000 1.031 23 I CA -0.161 61.015 61.300 -0.207 0.000 1.293 23 I CB 1.356 39.029 38.000 -0.545 0.000 1.403 23 I HN 0.323 nan 8.210 nan 0.000 0.484 24 S N 5.573 121.245 115.700 -0.047 0.000 2.614 24 S HA 0.155 4.621 4.470 -0.007 0.000 0.265 24 S C 0.954 175.637 174.600 0.140 0.000 1.303 24 S CA -0.733 57.506 58.200 0.066 0.000 1.000 24 S CB 1.321 64.558 63.200 0.062 0.000 0.935 24 S HN 0.620 nan 8.310 nan 0.000 0.551 25 L N 1.855 123.214 121.223 0.226 0.000 2.043 25 L HA -0.029 4.306 4.340 -0.007 0.000 0.212 25 L C 2.619 179.623 176.870 0.224 0.000 1.075 25 L CA 2.481 57.492 54.840 0.285 0.000 0.752 25 L CB -1.505 40.660 42.059 0.177 0.000 0.891 25 L HN 0.950 nan 8.230 nan 0.000 0.432 26 A N -0.710 122.211 122.820 0.168 0.000 1.940 26 A HA -0.234 4.082 4.320 -0.007 0.000 0.219 26 A C 2.153 179.800 177.584 0.104 0.000 1.176 26 A CA 1.917 54.061 52.037 0.179 0.000 0.631 26 A CB -0.791 18.326 19.000 0.196 0.000 0.814 26 A HN 0.662 nan 8.150 nan 0.000 0.446 27 N N -1.175 117.570 118.700 0.075 0.000 2.142 27 N HA -0.176 4.560 4.740 -0.007 0.000 0.186 27 N C 1.668 177.168 175.510 -0.018 0.000 1.023 27 N CA 1.491 54.577 53.050 0.060 0.000 0.852 27 N CB -0.317 38.167 38.487 -0.006 0.000 0.998 27 N HN 0.781 nan 8.380 nan 0.000 0.424 28 W N 1.205 122.496 121.300 -0.014 0.000 2.388 28 W HA 0.022 4.688 4.660 0.010 0.000 0.294 28 W C 2.472 178.996 176.519 0.009 0.000 1.212 28 W CA 0.143 57.457 57.345 -0.052 0.000 1.271 28 W CB -0.106 29.324 29.460 -0.050 0.000 1.126 28 W HN 0.003 nan 8.180 nan 0.000 0.535 29 M N -0.809 118.915 119.600 0.206 0.000 2.117 29 M HA -0.198 4.278 4.480 -0.007 0.000 0.262 29 M C 2.214 178.415 176.300 -0.166 0.000 1.065 29 M CA 1.235 56.591 55.300 0.093 0.000 1.114 29 M CB -1.923 30.738 32.600 0.101 0.000 1.361 29 M HN 0.208 nan 8.290 nan 0.000 0.408 30 c N 0.687 118.975 118.600 -0.520 0.000 2.425 30 c HA -0.148 4.418 4.570 -0.007 0.000 0.277 30 c C 2.825 176.889 174.090 -0.043 0.000 1.280 30 c CA 0.871 56.766 56.329 -0.723 0.000 1.744 30 c CB -1.246 40.968 42.510 -0.494 0.000 1.989 30 c HN 0.552 nan 8.230 nan 0.000 0.491 31 L N 2.026 123.297 121.223 0.081 0.000 2.017 31 L HA 0.085 4.420 4.340 -0.007 0.000 0.208 31 L C 2.633 179.563 176.870 0.099 0.000 1.073 31 L CA 2.618 57.529 54.840 0.118 0.000 0.745 31 L CB -0.856 41.163 42.059 -0.067 0.000 0.894 31 L HN 0.317 nan 8.230 nan 0.000 0.432 32 A N -0.325 122.572 122.820 0.128 0.000 1.933 32 A HA -0.238 4.077 4.320 -0.007 0.000 0.218 32 A C 2.317 179.872 177.584 -0.047 0.000 1.175 32 A CA 1.898 53.958 52.037 0.037 0.000 0.628 32 A CB -0.637 18.399 19.000 0.060 0.000 0.814 32 A HN 0.506 nan 8.150 nan 0.000 0.444 33 K N -0.724 119.607 120.400 -0.115 0.000 2.002 33 K HA -0.182 4.134 4.320 -0.007 0.000 0.209 33 K C 1.570 177.944 176.600 -0.377 0.000 1.048 33 K CA 2.007 57.984 56.287 -0.515 0.000 0.930 33 K CB -0.640 31.647 32.500 -0.356 0.000 0.714 33 K HN 0.593 nan 8.250 nan 0.000 0.438 34 W N 1.290 122.529 121.300 -0.102 0.000 2.436 34 W HA 0.006 4.661 4.660 -0.009 0.000 0.284 34 W C 2.095 178.597 176.519 -0.027 0.000 1.225 34 W CA 0.672 57.987 57.345 -0.050 0.000 1.271 34 W CB 0.081 29.532 29.460 -0.016 0.000 1.114 34 W HN 0.148 nan 8.180 nan 0.000 0.559 35 E N -0.534 119.768 120.200 0.170 0.000 2.158 35 E HA -0.089 4.257 4.350 -0.007 0.000 0.191 35 E C 1.829 178.467 176.600 0.064 0.000 0.982 35 E CA 1.690 58.171 56.400 0.134 0.000 0.823 35 E CB -0.235 29.538 29.700 0.121 0.000 0.766 35 E HN 0.354 nan 8.360 nan 0.000 0.468 36 S N -2.766 112.923 115.700 -0.020 0.000 2.800 36 S HA 0.300 4.766 4.470 -0.007 0.000 0.266 36 S C 1.307 175.853 174.600 -0.091 0.000 1.029 36 S CA 0.465 58.647 58.200 -0.029 0.000 1.302 36 S CB 0.816 64.005 63.200 -0.019 0.000 1.212 36 S HN 0.211 nan 8.310 nan 0.000 0.683 37 G N 1.510 110.175 108.800 -0.226 0.000 2.168 37 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.257 37 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.257 37 G C 0.366 175.094 174.900 -0.286 0.000 0.997 37 G CA 0.300 45.189 45.100 -0.352 0.000 0.708 37 G HN 1.165 nan 8.290 nan 0.000 0.520 38 Y N -3.041 117.228 120.300 -0.051 0.000 4.569 38 Y HA -0.237 4.309 4.550 -0.006 0.000 0.237 38 Y C 0.900 176.841 175.900 0.070 0.000 1.090 38 Y CA 0.306 58.393 58.100 -0.021 0.000 2.052 38 Y CB -1.860 36.626 38.460 0.043 0.000 1.621 38 Y HN 0.537 nan 8.280 nan 0.000 0.682 39 N N 1.488 120.270 118.700 0.136 0.000 2.425 39 N HA 0.196 4.932 4.740 -0.007 0.000 0.268 39 N C 0.930 176.497 175.510 0.096 0.000 0.991 39 N CA 0.362 53.481 53.050 0.115 0.000 0.931 39 N CB 1.443 39.964 38.487 0.056 0.000 1.130 39 N HN 0.226 nan 8.380 nan 0.000 0.493 40 T N 1.148 115.778 114.554 0.127 0.000 3.007 40 T HA -0.004 4.341 4.350 -0.007 0.000 0.270 40 T C 1.185 175.942 174.700 0.096 0.000 1.107 40 T CA 1.026 63.192 62.100 0.111 0.000 1.118 40 T CB 0.030 68.985 68.868 0.145 0.000 0.889 40 T HN 0.472 nan 8.240 nan 0.000 0.506 41 R N 0.850 121.399 120.500 0.082 0.000 2.393 41 R HA 0.569 4.905 4.340 -0.007 0.000 0.244 41 R C 0.851 177.199 176.300 0.080 0.000 0.920 41 R CA 0.013 56.163 56.100 0.084 0.000 1.076 41 R CB 0.223 30.561 30.300 0.063 0.000 1.119 41 R HN 0.449 nan 8.270 nan 0.000 0.524 42 A N 1.186 124.048 122.820 0.071 0.000 2.483 42 A HA 0.284 4.599 4.320 -0.007 0.000 0.238 42 A C 0.435 178.052 177.584 0.054 0.000 1.070 42 A CA 0.436 52.507 52.037 0.056 0.000 0.770 42 A CB 0.169 19.199 19.000 0.050 0.000 1.008 42 A HN 0.301 nan 8.150 nan 0.000 0.497 43 T N -0.694 113.873 114.554 0.022 0.000 2.868 43 T HA 0.647 4.992 4.350 -0.007 0.000 0.306 43 T C -1.019 173.665 174.700 -0.026 0.000 1.224 43 T CA -0.918 61.154 62.100 -0.047 0.000 1.012 43 T CB 1.681 70.500 68.868 -0.081 0.000 1.221 43 T HN 0.765 nan 8.240 nan 0.000 0.499 44 N N 0.001 118.663 118.700 -0.064 0.000 2.455 44 N HA 0.362 5.097 4.740 -0.007 0.000 0.285 44 N C -2.229 173.284 175.510 0.004 0.000 1.080 44 N CA -0.638 52.414 53.050 0.002 0.000 0.932 44 N CB 1.625 40.129 38.487 0.027 0.000 1.610 44 N HN 0.833 nan 8.380 nan 0.000 0.493 45 Y N 3.053 123.322 120.300 -0.053 0.000 2.326 45 Y HA 0.492 5.037 4.550 -0.008 0.000 0.337 45 Y C -0.583 175.311 175.900 -0.009 0.000 1.023 45 Y CA -0.512 57.563 58.100 -0.042 0.000 1.143 45 Y CB 0.789 39.230 38.460 -0.031 0.000 1.183 45 Y HN 0.443 nan 8.280 nan 0.000 0.485 46 N N 6.019 124.209 118.700 -0.850 0.000 2.609 46 N HA 0.227 4.963 4.740 -0.007 0.000 0.234 46 N C 0.358 175.419 175.510 -0.748 0.000 1.001 46 N CA 0.196 52.906 53.050 -0.567 0.000 0.926 46 N CB 1.818 40.139 38.487 -0.276 0.000 1.130 46 N HN 0.884 nan 8.380 nan 0.000 0.510 47 A N 2.291 124.816 122.820 -0.491 0.000 1.978 47 A HA -0.095 4.221 4.320 -0.007 0.000 0.220 47 A C 2.103 179.638 177.584 -0.082 0.000 1.170 47 A CA 1.934 53.884 52.037 -0.145 0.000 0.636 47 A CB -0.717 18.348 19.000 0.108 0.000 0.810 47 A HN 0.636 nan 8.150 nan 0.000 0.448 48 G N 0.504 109.248 108.800 -0.093 0.000 2.440 48 G HA2 -0.256 3.699 3.960 -0.007 0.000 0.218 48 G HA3 -0.256 3.699 3.960 -0.007 0.000 0.218 48 G C 1.055 175.922 174.900 -0.056 0.000 1.154 48 G CA 1.517 46.586 45.100 -0.051 0.000 0.767 48 G HN 0.719 nan 8.290 nan 0.000 0.552 49 D N -1.839 118.504 120.400 -0.096 0.000 2.469 49 D HA 0.058 4.694 4.640 -0.007 0.000 0.213 49 D C 1.060 177.308 176.300 -0.088 0.000 1.135 49 D CA -0.442 53.511 54.000 -0.078 0.000 0.834 49 D CB -0.222 40.533 40.800 -0.076 0.000 1.009 49 D HN 0.298 nan 8.370 nan 0.000 0.507 50 R N 0.019 120.436 120.500 -0.139 0.000 3.776 50 R HA -0.133 4.203 4.340 -0.007 0.000 0.312 50 R C -0.107 176.146 176.300 -0.078 0.000 1.181 50 R CA 0.954 57.005 56.100 -0.082 0.000 0.836 50 R CB -2.935 27.410 30.300 0.076 0.000 1.324 50 R HN 0.504 nan 8.270 nan 0.000 0.501 51 S N -0.817 114.774 115.700 -0.181 0.000 2.730 51 S HA 0.701 5.167 4.470 -0.007 0.000 0.284 51 S C 0.213 174.743 174.600 -0.117 0.000 1.153 51 S CA -0.555 57.604 58.200 -0.069 0.000 0.995 51 S CB 2.536 65.705 63.200 -0.052 0.000 1.058 51 S HN 0.113 nan 8.310 nan 0.000 0.552 52 T N 1.362 115.930 114.554 0.024 0.000 2.886 52 T HA 0.459 4.804 4.350 -0.007 0.000 0.292 52 T C -1.683 172.929 174.700 -0.147 0.000 1.012 52 T CA -0.719 61.324 62.100 -0.096 0.000 0.982 52 T CB 1.344 70.117 68.868 -0.157 0.000 1.018 52 T HN 0.605 nan 8.240 nan 0.000 0.451 53 D N 1.926 122.218 120.400 -0.179 0.000 2.198 53 D HA 0.382 5.018 4.640 -0.007 0.000 0.245 53 D C -0.863 175.336 176.300 -0.169 0.000 1.079 53 D CA -0.003 53.987 54.000 -0.017 0.000 0.854 53 D CB 1.239 42.096 40.800 0.095 0.000 1.148 53 D HN 0.441 nan 8.370 nan 0.000 0.456 54 Y N 0.168 120.575 120.300 0.179 0.000 2.409 54 Y HA 0.491 5.038 4.550 -0.005 0.000 0.343 54 Y C 1.125 177.119 175.900 0.157 0.000 0.973 54 Y CA -0.422 57.771 58.100 0.154 0.000 1.064 54 Y CB 2.210 40.754 38.460 0.141 0.000 1.207 54 Y HN 0.655 nan 8.280 nan 0.000 0.452 55 G N 1.872 110.826 108.800 0.256 0.000 2.693 55 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.226 55 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.226 55 G C 0.677 175.627 174.900 0.082 0.000 1.354 55 G CA -0.061 45.139 45.100 0.166 0.000 0.873 55 G HN 0.879 nan 8.290 nan 0.000 0.562 56 I N -0.621 119.925 120.570 -0.040 0.000 2.315 56 I HA -0.108 4.058 4.170 -0.007 0.000 0.251 56 I C 2.044 177.942 176.117 -0.365 0.000 1.125 56 I CA 2.151 63.297 61.300 -0.258 0.000 1.392 56 I CB -0.158 37.587 38.000 -0.426 0.000 1.065 56 I HN 0.409 nan 8.210 nan 0.000 0.424 57 F N -0.256 119.749 119.950 0.091 0.000 2.678 57 F HA 0.208 4.727 4.527 -0.013 0.000 0.305 57 F C 0.556 176.524 175.800 0.281 0.000 1.090 57 F CA -0.441 57.614 58.000 0.090 0.000 1.272 57 F CB 0.304 39.355 39.000 0.084 0.000 1.060 57 F HN -0.072 nan 8.300 nan 0.000 0.576 58 Q N 1.241 121.270 119.800 0.381 0.000 2.459 58 Q HA -0.186 4.150 4.340 -0.007 0.000 0.322 58 Q C -0.492 175.794 176.000 0.478 0.000 1.427 58 Q CA 0.602 56.635 55.803 0.382 0.000 0.861 58 Q CB -1.914 27.028 28.738 0.340 0.000 1.137 58 Q HN 0.504 nan 8.270 nan 0.000 0.394 59 I N 1.218 122.054 120.570 0.445 0.000 2.371 59 I HA 0.116 4.281 4.170 -0.007 0.000 0.290 59 I C 1.227 177.597 176.117 0.423 0.000 1.028 59 I CA -0.081 61.457 61.300 0.396 0.000 1.345 59 I CB 0.740 38.947 38.000 0.345 0.000 1.407 59 I HN 0.175 nan 8.210 nan 0.000 0.501 60 N N 3.781 122.745 118.700 0.440 0.000 2.529 60 N HA 0.009 4.745 4.740 -0.007 0.000 0.278 60 N C 0.996 176.742 175.510 0.393 0.000 1.146 60 N CA -0.032 53.264 53.050 0.410 0.000 0.980 60 N CB 1.251 39.971 38.487 0.389 0.000 1.124 60 N HN 0.715 nan 8.380 nan 0.000 0.458 61 S N 3.294 119.177 115.700 0.305 0.000 2.522 61 S HA -0.079 4.386 4.470 -0.007 0.000 0.227 61 S C 1.714 176.322 174.600 0.014 0.000 0.986 61 S CA 0.259 58.586 58.200 0.212 0.000 0.929 61 S CB 0.010 63.402 63.200 0.320 0.000 0.769 61 S HN 0.757 nan 8.310 nan 0.000 0.529 62 R N -0.152 120.286 120.500 -0.103 0.000 2.119 62 R HA 0.069 4.404 4.340 -0.007 0.000 0.222 62 R C 1.207 177.113 176.300 -0.658 0.000 1.088 62 R CA 1.138 56.999 56.100 -0.398 0.000 0.984 62 R CB -0.209 29.764 30.300 -0.546 0.000 0.884 62 R HN 0.550 nan 8.270 nan 0.000 0.447 63 Y N -2.488 117.594 120.300 -0.365 0.000 2.535 63 Y HA 0.176 4.721 4.550 -0.009 0.000 0.264 63 Y C 1.101 176.436 175.900 -0.941 0.000 1.087 63 Y CA -0.339 57.288 58.100 -0.787 0.000 1.285 63 Y CB 0.352 37.900 38.460 -1.520 0.000 1.200 63 Y HN 0.024 nan 8.280 nan 0.000 0.514 64 W N -0.661 120.721 121.300 0.137 0.000 2.780 64 W HA 0.214 4.869 4.660 -0.008 0.000 0.272 64 W C 0.558 177.075 176.519 -0.003 0.000 1.116 64 W CA 0.049 57.421 57.345 0.046 0.000 1.600 64 W CB -0.272 29.219 29.460 0.051 0.000 1.086 64 W HN -0.098 nan 8.180 nan 0.000 0.584 65 c N 0.411 119.147 118.600 0.226 0.000 2.667 65 c HA 0.665 5.230 4.570 -0.007 0.000 0.323 65 c C -0.311 173.798 174.090 0.033 0.000 1.214 65 c CA -1.228 55.162 56.329 0.102 0.000 1.721 65 c CB 0.878 43.435 42.510 0.078 0.000 2.275 65 c HN 0.249 nan 8.230 nan 0.000 0.491 66 N N 1.169 119.865 118.700 -0.007 0.000 2.425 66 N HA 0.388 5.124 4.740 -0.007 0.000 0.268 66 N C -0.043 175.436 175.510 -0.051 0.000 0.991 66 N CA -0.126 52.913 53.050 -0.018 0.000 0.931 66 N CB 1.039 39.522 38.487 -0.006 0.000 1.130 66 N HN 0.891 nan 8.380 nan 0.000 0.493 67 D N 2.010 122.395 120.400 -0.025 0.000 2.503 67 D HA 0.183 4.819 4.640 -0.007 0.000 0.218 67 D C 0.942 177.256 176.300 0.023 0.000 1.183 67 D CA 0.106 54.090 54.000 -0.026 0.000 0.827 67 D CB -0.491 40.334 40.800 0.042 0.000 1.034 67 D HN 0.674 nan 8.370 nan 0.000 0.510 68 G N 2.032 110.842 108.800 0.017 0.000 2.168 68 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.257 68 G HA3 -0.360 3.596 3.960 -0.007 0.000 0.257 68 G C 0.624 175.543 174.900 0.031 0.000 0.997 68 G CA 0.868 45.979 45.100 0.019 0.000 0.708 68 G HN 0.664 nan 8.290 nan 0.000 0.520 69 K N -1.422 119.007 120.400 0.049 0.000 2.637 69 K HA 0.269 4.585 4.320 -0.007 0.000 0.184 69 K C -0.284 176.355 176.600 0.065 0.000 1.200 69 K CA -0.083 56.239 56.287 0.058 0.000 1.122 69 K CB 0.413 32.958 32.500 0.075 0.000 0.926 69 K HN 0.137 nan 8.250 nan 0.000 0.535 70 T N 4.395 118.974 114.554 0.043 0.000 2.791 70 T HA 0.369 4.715 4.350 -0.007 0.000 0.288 70 T C -2.761 171.924 174.700 -0.024 0.000 0.999 70 T CA -1.517 60.595 62.100 0.020 0.000 0.952 70 T CB 1.794 70.671 68.868 0.014 0.000 0.938 70 T HN 0.086 nan 8.240 nan 0.000 0.444 71 P HA 0.296 nan 4.420 nan 0.000 0.271 71 P C 1.032 178.279 177.300 -0.088 0.000 1.216 71 P CA 0.330 63.403 63.100 -0.045 0.000 0.776 71 P CB 0.571 32.253 31.700 -0.030 0.000 0.881 72 G N 1.330 110.076 108.800 -0.091 0.000 2.184 72 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.264 72 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.264 72 G C 0.495 175.288 174.900 -0.179 0.000 0.975 72 G CA 0.171 45.195 45.100 -0.128 0.000 0.642 72 G HN 0.904 nan 8.290 nan 0.000 0.536 73 A N -0.615 122.109 122.820 -0.159 0.000 2.598 73 A HA 0.446 4.762 4.320 -0.007 0.000 0.239 73 A C 1.409 178.893 177.584 -0.166 0.000 1.032 73 A CA 1.252 53.184 52.037 -0.175 0.000 0.760 73 A CB 0.780 19.721 19.000 -0.098 0.000 0.946 73 A HN 1.311 nan 8.150 nan 0.000 0.512 74 V N 2.601 122.387 119.914 -0.215 0.000 3.556 74 V HA 0.064 4.180 4.120 -0.007 0.000 0.287 74 V C 1.093 177.099 176.094 -0.146 0.000 1.422 74 V CA 0.808 63.006 62.300 -0.170 0.000 1.038 74 V CB -0.887 30.826 31.823 -0.183 0.000 0.850 74 V HN 1.144 nan 8.190 nan 0.000 0.437 75 N N 0.817 119.433 118.700 -0.141 0.000 2.708 75 N HA -0.276 4.459 4.740 -0.007 0.000 0.251 75 N C 1.010 176.371 175.510 -0.248 0.000 1.017 75 N CA 0.965 53.945 53.050 -0.117 0.000 0.742 75 N CB -0.919 37.544 38.487 -0.040 0.000 0.943 75 N HN 0.607 nan 8.380 nan 0.000 0.539 76 A N -0.951 121.722 122.820 -0.244 0.000 2.032 76 A HA -0.180 4.135 4.320 -0.007 0.000 0.221 76 A C 2.337 179.744 177.584 -0.296 0.000 1.165 76 A CA 1.604 53.487 52.037 -0.256 0.000 0.645 76 A CB -0.582 18.312 19.000 -0.176 0.000 0.807 76 A HN 0.671 nan 8.150 nan 0.000 0.453 77 c N -1.858 116.697 118.600 -0.075 0.000 2.626 77 c HA 0.251 4.817 4.570 -0.007 0.000 0.266 77 c C 0.509 174.548 174.090 -0.085 0.000 1.317 77 c CA 0.037 56.347 56.329 -0.031 0.000 1.716 77 c CB -2.009 40.565 42.510 0.108 0.000 1.819 77 c HN 0.817 nan 8.230 nan 0.000 0.578 78 H N -0.559 118.561 119.070 0.084 0.000 2.672 78 H HA -0.145 4.404 4.556 -0.013 0.000 0.325 78 H C -0.366 174.986 175.328 0.040 0.000 1.158 78 H CA 0.606 56.683 56.048 0.048 0.000 1.134 78 H CB -1.384 28.400 29.762 0.037 0.000 1.553 78 H HN 0.478 nan 8.280 nan 0.000 0.419 79 L N 0.754 122.029 121.223 0.086 0.000 2.505 79 L HA 0.421 4.757 4.340 -0.007 0.000 0.259 79 L C -0.213 176.670 176.870 0.022 0.000 0.952 79 L CA -0.748 54.127 54.840 0.059 0.000 0.840 79 L CB 2.070 44.165 42.059 0.060 0.000 1.358 79 L HN 0.330 nan 8.230 nan 0.000 0.409 80 S N 1.482 117.182 115.700 -0.000 0.000 2.523 80 S HA 0.109 4.575 4.470 -0.007 0.000 0.275 80 S C 1.147 175.688 174.600 -0.099 0.000 1.281 80 S CA -0.629 57.545 58.200 -0.043 0.000 1.050 80 S CB 1.097 64.276 63.200 -0.034 0.000 0.937 80 S HN 0.767 nan 8.310 nan 0.000 0.492 81 c N 3.501 121.974 118.600 -0.211 0.000 2.410 81 c HA -0.082 4.484 4.570 -0.007 0.000 0.281 81 c C 3.045 176.891 174.090 -0.408 0.000 1.318 81 c CA 0.993 57.057 56.329 -0.442 0.000 1.776 81 c CB -2.159 39.692 42.510 -1.097 0.000 1.942 81 c HN 1.050 nan 8.230 nan 0.000 0.508 82 S N 0.739 116.280 115.700 -0.266 0.000 2.474 82 S HA -0.118 4.348 4.470 -0.007 0.000 0.235 82 S C 1.530 176.103 174.600 -0.045 0.000 0.997 82 S CA 1.034 59.159 58.200 -0.125 0.000 0.949 82 S CB -0.503 62.657 63.200 -0.067 0.000 0.766 82 S HN 0.704 nan 8.310 nan 0.000 0.517 83 K N 0.623 120.998 120.400 -0.041 0.000 2.432 83 K HA 0.236 4.551 4.320 -0.007 0.000 0.196 83 K C 1.088 177.707 176.600 0.031 0.000 1.038 83 K CA 0.475 56.764 56.287 0.003 0.000 0.986 83 K CB -0.213 32.293 32.500 0.009 0.000 0.782 83 K HN 0.451 nan 8.250 nan 0.000 0.485 84 L N 0.833 122.078 121.223 0.036 0.000 2.611 84 L HA 0.090 4.426 4.340 -0.007 0.000 0.229 84 L C 1.234 178.178 176.870 0.124 0.000 1.137 84 L CA 0.154 55.052 54.840 0.097 0.000 0.901 84 L CB 0.116 42.261 42.059 0.144 0.000 1.098 84 L HN 0.102 nan 8.230 nan 0.000 0.456 85 L N -0.380 120.903 121.223 0.101 0.000 2.808 85 L HA 0.141 4.477 4.340 -0.007 0.000 0.246 85 L C 0.326 177.246 176.870 0.082 0.000 1.153 85 L CA -0.293 54.618 54.840 0.118 0.000 0.956 85 L CB 0.021 42.163 42.059 0.137 0.000 1.270 85 L HN 0.289 nan 8.230 nan 0.000 0.528 86 D N -2.308 118.133 120.400 0.068 0.000 2.529 86 D HA 0.071 4.706 4.640 -0.007 0.000 0.273 86 D C 0.299 176.636 176.300 0.062 0.000 1.197 86 D CA -0.508 53.524 54.000 0.053 0.000 1.070 86 D CB 0.638 41.461 40.800 0.038 0.000 1.134 86 D HN -0.231 nan 8.370 nan 0.000 0.590 87 D N -1.393 119.033 120.400 0.042 0.000 2.340 87 D HA -0.016 4.620 4.640 -0.007 0.000 0.220 87 D C -0.075 176.274 176.300 0.081 0.000 1.039 87 D CA 0.224 54.248 54.000 0.039 0.000 0.866 87 D CB -0.304 40.480 40.800 -0.027 0.000 0.913 87 D HN 0.446 nan 8.370 nan 0.000 0.523 88 N N 1.575 120.320 118.700 0.075 0.000 2.437 88 N HA 0.081 4.817 4.740 -0.007 0.000 0.259 88 N C 0.698 176.263 175.510 0.090 0.000 0.983 88 N CA -0.279 52.820 53.050 0.081 0.000 0.937 88 N CB 1.239 39.754 38.487 0.046 0.000 1.122 88 N HN -0.002 nan 8.380 nan 0.000 0.499 89 I N 1.301 121.935 120.570 0.106 0.000 3.810 89 I HA 0.252 4.418 4.170 -0.007 0.000 0.322 89 I C 1.485 177.616 176.117 0.024 0.000 1.288 89 I CA -0.336 60.999 61.300 0.058 0.000 1.143 89 I CB 0.106 38.103 38.000 -0.004 0.000 1.012 89 I HN 0.363 nan 8.210 nan 0.000 0.423 90 A N 2.213 125.043 122.820 0.016 0.000 1.972 90 A HA -0.200 4.116 4.320 -0.007 0.000 0.219 90 A C 1.723 179.298 177.584 -0.016 0.000 1.169 90 A CA 2.089 54.117 52.037 -0.015 0.000 0.635 90 A CB -0.640 18.353 19.000 -0.012 0.000 0.810 90 A HN 0.640 nan 8.150 nan 0.000 0.446 91 D N 0.180 120.587 120.400 0.012 0.000 2.234 91 D HA -0.033 4.603 4.640 -0.007 0.000 0.205 91 D C 0.862 177.177 176.300 0.025 0.000 0.962 91 D CA 1.056 55.063 54.000 0.012 0.000 0.855 91 D CB -0.505 40.309 40.800 0.025 0.000 0.951 91 D HN 0.424 nan 8.370 nan 0.000 0.500 92 D N 0.447 120.887 120.400 0.066 0.000 2.144 92 D HA -0.114 4.521 4.640 -0.007 0.000 0.199 92 D C 2.061 178.400 176.300 0.065 0.000 0.984 92 D CA 0.626 54.715 54.000 0.148 0.000 0.834 92 D CB -0.170 40.785 40.800 0.258 0.000 0.955 92 D HN 0.084 nan 8.370 nan 0.000 0.465 93 V N 0.955 120.856 119.914 -0.021 0.000 2.307 93 V HA -0.229 3.886 4.120 -0.007 0.000 0.245 93 V C 2.423 178.333 176.094 -0.307 0.000 1.045 93 V CA 1.821 63.973 62.300 -0.246 0.000 1.024 93 V CB -0.821 30.865 31.823 -0.228 0.000 0.651 93 V HN 0.246 nan 8.190 nan 0.000 0.449 94 A N -1.138 121.570 122.820 -0.187 0.000 1.908 94 A HA -0.312 4.003 4.320 -0.007 0.000 0.218 94 A C 2.418 179.911 177.584 -0.152 0.000 1.181 94 A CA 2.261 54.194 52.037 -0.172 0.000 0.627 94 A CB -1.206 17.745 19.000 -0.082 0.000 0.818 94 A HN 0.627 nan 8.150 nan 0.000 0.445 95 c N -0.852 117.688 118.600 -0.099 0.000 2.446 95 c HA 0.177 4.743 4.570 -0.007 0.000 0.277 95 c C 3.153 177.133 174.090 -0.184 0.000 1.275 95 c CA 1.064 57.346 56.329 -0.078 0.000 1.727 95 c CB -1.318 41.200 42.510 0.013 0.000 2.010 95 c HN 0.679 nan 8.230 nan 0.000 0.486 96 A N 0.190 122.866 122.820 -0.239 0.000 1.972 96 A HA -0.173 4.143 4.320 -0.007 0.000 0.219 96 A C 2.223 179.672 177.584 -0.225 0.000 1.169 96 A CA 1.741 53.616 52.037 -0.270 0.000 0.635 96 A CB -0.591 17.946 19.000 -0.772 0.000 0.810 96 A HN 0.765 nan 8.150 nan 0.000 0.446 97 K N -0.887 119.297 120.400 -0.360 0.000 2.097 97 K HA -0.176 4.140 4.320 -0.007 0.000 0.206 97 K C 2.298 178.869 176.600 -0.048 0.000 1.049 97 K CA 1.533 57.619 56.287 -0.335 0.000 0.933 97 K CB -0.109 31.989 32.500 -0.671 0.000 0.717 97 K HN 0.407 nan 8.250 nan 0.000 0.442 98 R N 1.166 121.608 120.500 -0.097 0.000 2.090 98 R HA -0.067 4.268 4.340 -0.007 0.000 0.228 98 R C 1.819 178.052 176.300 -0.112 0.000 1.110 98 R CA 1.195 57.283 56.100 -0.020 0.000 0.973 98 R CB -0.664 29.652 30.300 0.027 0.000 0.869 98 R HN -0.080 nan 8.270 nan 0.000 0.440 99 V N 0.934 120.597 119.914 -0.418 0.000 2.287 99 V HA -0.231 3.885 4.120 -0.007 0.000 0.248 99 V C 2.198 178.105 176.094 -0.312 0.000 1.053 99 V CA 1.881 63.680 62.300 -0.836 0.000 1.027 99 V CB -0.563 30.543 31.823 -1.195 0.000 0.646 99 V HN 0.476 nan 8.190 nan 0.000 0.447 100 V N -1.776 118.100 119.914 -0.063 0.000 3.444 100 V HA 0.007 4.123 4.120 -0.007 0.000 0.271 100 V C 2.091 178.214 176.094 0.049 0.000 1.188 100 V CA 1.200 63.522 62.300 0.036 0.000 1.168 100 V CB -1.048 30.877 31.823 0.169 0.000 0.810 100 V HN 0.406 nan 8.190 nan 0.000 0.500 101 R N 0.184 120.725 120.500 0.067 0.000 2.236 101 R HA 0.090 4.425 4.340 -0.007 0.000 0.208 101 R C 0.338 176.666 176.300 0.046 0.000 1.036 101 R CA 0.440 56.582 56.100 0.071 0.000 1.001 101 R CB -0.005 30.360 30.300 0.109 0.000 0.896 101 R HN 0.554 nan 8.270 nan 0.000 0.464 102 D N -0.251 120.176 120.400 0.046 0.000 2.377 102 D HA 0.057 4.693 4.640 -0.007 0.000 0.245 102 D C -1.455 174.848 176.300 0.005 0.000 1.196 102 D CA -1.826 52.202 54.000 0.048 0.000 0.962 102 D CB 0.456 41.312 40.800 0.093 0.000 1.127 102 D HN -0.176 nan 8.370 nan 0.000 0.471 103 P HA -0.126 nan 4.420 nan 0.000 0.218 103 P C 1.014 178.298 177.300 -0.027 0.000 1.148 103 P CA 1.226 64.318 63.100 -0.014 0.000 0.822 103 P CB 0.284 31.978 31.700 -0.009 0.000 0.784 104 Q N -1.005 118.775 119.800 -0.034 0.000 2.297 104 Q HA 0.071 4.406 4.340 -0.007 0.000 0.204 104 Q C 1.311 177.266 176.000 -0.074 0.000 0.962 104 Q CA 0.778 56.554 55.803 -0.044 0.000 0.879 104 Q CB -0.380 28.327 28.738 -0.051 0.000 0.947 104 Q HN 0.230 nan 8.270 nan 0.000 0.462 105 G N 1.317 110.066 108.800 -0.085 0.000 2.552 105 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.265 105 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.265 105 G C 0.415 175.217 174.900 -0.164 0.000 1.234 105 G CA 0.091 45.116 45.100 -0.125 0.000 0.944 105 G HN 0.415 nan 8.290 nan 0.000 0.568 106 I N 1.235 121.606 120.570 -0.331 0.000 3.176 106 I HA 0.072 4.238 4.170 -0.007 0.000 0.275 106 I C 2.545 178.488 176.117 -0.291 0.000 1.298 106 I CA 1.003 62.051 61.300 -0.419 0.000 1.445 106 I CB -0.204 37.100 38.000 -1.159 0.000 1.075 106 I HN 0.474 nan 8.210 nan 0.000 0.482 107 R N 0.328 120.720 120.500 -0.179 0.000 2.328 107 R HA -0.025 4.310 4.340 -0.007 0.000 0.207 107 R C 2.184 178.541 176.300 0.096 0.000 1.056 107 R CA 0.743 56.896 56.100 0.089 0.000 1.016 107 R CB -0.162 30.187 30.300 0.081 0.000 0.872 107 R HN 0.443 nan 8.270 nan 0.000 0.471 108 A N 0.592 123.409 122.820 -0.006 0.000 1.978 108 A HA -0.136 4.180 4.320 -0.007 0.000 0.220 108 A C 0.492 178.022 177.584 -0.091 0.000 1.170 108 A CA 0.673 52.621 52.037 -0.147 0.000 0.636 108 A CB -0.137 18.593 19.000 -0.450 0.000 0.810 108 A HN 0.289 nan 8.150 nan 0.000 0.448 109 W N 0.381 121.689 121.300 0.013 0.000 2.308 109 W HA 0.358 5.010 4.660 -0.013 0.000 0.311 109 W C 1.310 177.908 176.519 0.131 0.000 1.088 109 W CA -0.199 57.194 57.345 0.080 0.000 1.309 109 W CB 1.232 30.750 29.460 0.097 0.000 1.229 109 W HN 0.160 nan 8.180 nan 0.000 0.427 110 V N 3.704 123.792 119.914 0.289 0.000 2.407 110 V HA -0.262 3.853 4.120 -0.007 0.000 0.248 110 V C 1.889 178.087 176.094 0.173 0.000 1.055 110 V CA 2.728 65.145 62.300 0.195 0.000 1.049 110 V CB -0.513 31.378 31.823 0.113 0.000 0.662 110 V HN 0.550 nan 8.190 nan 0.000 0.455 111 A N -0.488 122.459 122.820 0.211 0.000 1.940 111 A HA -0.261 4.055 4.320 -0.007 0.000 0.219 111 A C 1.959 179.577 177.584 0.056 0.000 1.176 111 A CA 2.029 54.133 52.037 0.112 0.000 0.631 111 A CB -1.270 17.838 19.000 0.181 0.000 0.814 111 A HN 0.947 nan 8.150 nan 0.000 0.446 112 W N 0.708 122.010 121.300 0.003 0.000 2.358 112 W HA -0.172 4.486 4.660 -0.003 0.000 0.303 112 W C 2.308 178.779 176.519 -0.081 0.000 1.208 112 W CA 1.894 59.200 57.345 -0.064 0.000 1.274 112 W CB -0.086 29.334 29.460 -0.066 0.000 1.138 112 W HN 0.244 nan 8.180 nan 0.000 0.515 113 R N -0.082 120.501 120.500 0.138 0.000 2.115 113 R HA -0.123 4.212 4.340 -0.007 0.000 0.230 113 R C 1.741 177.880 176.300 -0.268 0.000 1.111 113 R CA 1.442 57.469 56.100 -0.121 0.000 0.976 113 R CB -0.594 29.740 30.300 0.056 0.000 0.870 113 R HN 0.230 nan 8.270 nan 0.000 0.445 114 N N 0.069 118.642 118.700 -0.212 0.000 2.333 114 N HA -0.021 4.715 4.740 -0.007 0.000 0.178 114 N C 1.323 176.595 175.510 -0.397 0.000 1.018 114 N CA 0.844 53.740 53.050 -0.256 0.000 0.882 114 N CB 0.241 38.607 38.487 -0.202 0.000 0.984 114 N HN 0.131 nan 8.380 nan 0.000 0.434 115 R N -0.987 119.195 120.500 -0.529 0.000 2.446 115 R HA 0.321 4.657 4.340 -0.007 0.000 0.254 115 R C 0.974 176.935 176.300 -0.565 0.000 0.918 115 R CA 0.114 55.783 56.100 -0.718 0.000 1.069 115 R CB 0.171 29.656 30.300 -1.359 0.000 1.194 115 R HN 0.234 nan 8.270 nan 0.000 0.534 116 c N -0.257 117.951 118.600 -0.655 0.000 2.485 116 c HA 0.182 4.748 4.570 -0.007 0.000 0.445 116 c C 1.260 174.811 174.090 -0.898 0.000 1.404 116 c CA -0.382 55.509 56.329 -0.731 0.000 2.577 116 c CB -0.100 41.910 42.510 -0.833 0.000 2.780 116 c HN 0.365 nan 8.230 nan 0.000 0.574 117 Q N 2.073 121.001 119.800 -1.454 0.000 2.304 117 Q HA -0.054 4.282 4.340 -0.007 0.000 0.315 117 Q C 0.273 175.984 176.000 -0.482 0.000 1.075 117 Q CA 1.203 56.317 55.803 -1.149 0.000 0.988 117 Q CB -0.156 27.943 28.738 -1.065 0.000 1.146 117 Q HN 0.683 nan 8.270 nan 0.000 0.383 118 N N 1.198 119.739 118.700 -0.264 0.000 2.900 118 N HA -0.250 4.486 4.740 -0.007 0.000 0.240 118 N C -0.871 174.566 175.510 -0.122 0.000 0.953 118 N CA 0.934 53.896 53.050 -0.147 0.000 0.950 118 N CB -0.466 37.940 38.487 -0.134 0.000 1.102 118 N HN 0.556 nan 8.380 nan 0.000 0.593 119 R N 0.816 121.228 120.500 -0.147 0.000 2.674 119 R HA 0.300 4.635 4.340 -0.007 0.000 0.266 119 R C -0.423 175.865 176.300 -0.019 0.000 1.016 119 R CA -0.808 55.244 56.100 -0.080 0.000 1.062 119 R CB 0.750 30.997 30.300 -0.087 0.000 1.142 119 R HN -0.007 nan 8.270 nan 0.000 0.517 120 D N 1.477 121.884 120.400 0.011 0.000 2.371 120 D HA 0.048 4.684 4.640 -0.007 0.000 0.256 120 D C 0.430 176.792 176.300 0.103 0.000 1.193 120 D CA 0.053 54.079 54.000 0.043 0.000 0.881 120 D CB 1.325 42.142 40.800 0.028 0.000 1.143 120 D HN 0.389 nan 8.370 nan 0.000 0.473 121 V N 1.901 121.905 119.914 0.149 0.000 3.380 121 V HA 0.253 4.368 4.120 -0.007 0.000 0.307 121 V C 1.874 178.141 176.094 0.289 0.000 1.434 121 V CA -0.332 62.157 62.300 0.314 0.000 1.075 121 V CB -0.197 31.812 31.823 0.311 0.000 0.954 121 V HN 0.362 nan 8.190 nan 0.000 0.444 122 R N 1.878 122.465 120.500 0.145 0.000 2.193 122 R HA -0.168 4.167 4.340 -0.007 0.000 0.229 122 R C 2.365 178.706 176.300 0.068 0.000 1.110 122 R CA 1.911 58.075 56.100 0.108 0.000 0.988 122 R CB -0.260 30.078 30.300 0.063 0.000 0.871 122 R HN 0.885 nan 8.270 nan 0.000 0.458 123 Q N -0.288 119.503 119.800 -0.015 0.000 2.135 123 Q HA -0.224 4.112 4.340 -0.007 0.000 0.204 123 Q C 1.187 177.087 176.000 -0.167 0.000 0.981 123 Q CA 1.652 57.374 55.803 -0.134 0.000 0.856 123 Q CB -0.587 27.999 28.738 -0.253 0.000 0.902 123 Q HN 0.408 nan 8.270 nan 0.000 0.425 124 Y N 1.459 121.811 120.300 0.086 0.000 2.256 124 Y HA -0.144 4.402 4.550 -0.006 0.000 0.288 124 Y C 2.347 178.292 175.900 0.074 0.000 1.155 124 Y CA 1.432 59.595 58.100 0.104 0.000 1.203 124 Y CB 0.030 38.575 38.460 0.142 0.000 0.980 124 Y HN 0.252 nan 8.280 nan 0.000 0.530 125 V N -3.469 116.556 119.914 0.185 0.000 3.528 125 V HA 0.228 4.344 4.120 -0.007 0.000 0.294 125 V C 0.207 176.341 176.094 0.068 0.000 1.404 125 V CA -0.343 62.028 62.300 0.120 0.000 1.065 125 V CB -0.168 31.726 31.823 0.118 0.000 0.904 125 V HN -0.063 nan 8.190 nan 0.000 0.435 126 Q N 2.033 121.860 119.800 0.046 0.000 2.300 126 Q HA 0.486 4.821 4.340 -0.007 0.000 0.280 126 Q C 1.352 177.364 176.000 0.020 0.000 1.033 126 Q CA 1.289 57.107 55.803 0.026 0.000 0.903 126 Q CB 0.401 29.145 28.738 0.010 0.000 1.195 126 Q HN 1.008 nan 8.270 nan 0.000 0.386 127 G N 1.590 110.402 108.800 0.020 0.000 2.157 127 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.248 127 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.248 127 G C 0.668 175.578 174.900 0.016 0.000 0.979 127 G CA 0.127 45.236 45.100 0.015 0.000 0.650 127 G HN 0.661 nan 8.290 nan 0.000 0.529 128 c N 0.624 119.237 118.600 0.022 0.000 2.696 128 c HA 0.557 5.122 4.570 -0.007 0.000 0.264 128 c C 2.328 176.429 174.090 0.018 0.000 1.288 128 c CA 0.411 56.751 56.329 0.020 0.000 1.717 128 c CB -0.771 41.752 42.510 0.022 0.000 1.893 128 c HN 2.054 nan 8.230 nan 0.000 0.577 129 G N 1.758 110.569 108.800 0.020 0.000 2.249 129 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.273 129 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.273 129 G C 0.147 175.059 174.900 0.020 0.000 1.036 129 G CA 0.637 45.748 45.100 0.018 0.000 0.824 129 G HN 0.782 nan 8.290 nan 0.000 0.504 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556