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_C 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 0.000 176.589 176.600 -0.018 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 1 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 2 V N 4.638 124.532 119.914 -0.032 0.000 2.347 2 V HA 0.429 4.565 4.120 0.026 0.000 0.280 2 V C -0.252 175.861 176.094 0.032 0.000 1.021 2 V CA -0.591 61.752 62.300 0.071 0.000 0.847 2 V CB 0.473 32.338 31.823 0.070 0.000 0.990 2 V HN 0.561 nan 8.190 nan 0.000 0.444 3 F N 2.643 122.612 119.950 0.031 0.000 2.459 3 F HA 0.265 4.807 4.527 0.025 0.000 0.346 3 F C 1.290 177.070 175.800 -0.034 0.000 1.128 3 F CA -0.064 57.912 58.000 -0.040 0.000 1.268 3 F CB 0.677 39.592 39.000 -0.141 0.000 1.161 3 F HN 0.465 nan 8.300 nan 0.000 0.583 4 E N 2.264 122.520 120.200 0.094 0.000 2.373 4 E HA 0.081 4.446 4.350 0.026 0.000 0.263 4 E C 1.025 177.605 176.600 -0.033 0.000 1.073 4 E CA -0.403 56.030 56.400 0.055 0.000 0.894 4 E CB 0.920 30.632 29.700 0.021 0.000 1.008 4 E HN 0.621 nan 8.360 nan 0.000 0.420 5 R N 1.718 122.178 120.500 -0.066 0.000 2.143 5 R HA -0.232 4.124 4.340 0.026 0.000 0.239 5 R C 1.867 178.076 176.300 -0.150 0.000 1.126 5 R CA 2.559 58.538 56.100 -0.202 0.000 0.927 5 R CB -0.547 29.766 30.300 0.022 0.000 0.860 5 R HN 0.628 nan 8.270 nan 0.000 0.433 6 c N 0.688 119.260 118.600 -0.047 0.000 2.419 6 c HA -0.036 4.550 4.570 0.026 0.000 0.281 6 c C 2.560 176.640 174.090 -0.017 0.000 1.336 6 c CA 0.840 57.155 56.329 -0.023 0.000 1.770 6 c CB -0.931 41.578 42.510 -0.002 0.000 1.929 6 c HN 0.668 nan 8.230 nan 0.000 0.509 7 E N 0.621 120.824 120.200 0.005 0.000 2.072 7 E HA -0.204 4.162 4.350 0.026 0.000 0.191 7 E C 2.071 178.719 176.600 0.080 0.000 0.985 7 E CA 0.952 57.394 56.400 0.070 0.000 0.801 7 E CB -0.167 29.601 29.700 0.113 0.000 0.750 7 E HN 0.517 nan 8.360 nan 0.000 0.452 8 L N 0.992 122.202 121.223 -0.022 0.000 2.093 8 L HA -0.029 4.327 4.340 0.026 0.000 0.208 8 L C 2.282 179.026 176.870 -0.210 0.000 1.085 8 L CA 2.020 56.685 54.840 -0.291 0.000 0.755 8 L CB -0.695 41.013 42.059 -0.584 0.000 0.904 8 L HN 0.167 nan 8.230 nan 0.000 0.435 9 A N -0.232 122.510 122.820 -0.129 0.000 1.865 9 A HA -0.259 4.077 4.320 0.026 0.000 0.217 9 A C 2.453 180.015 177.584 -0.037 0.000 1.191 9 A CA 1.997 54.002 52.037 -0.053 0.000 0.623 9 A CB -0.632 18.363 19.000 -0.009 0.000 0.826 9 A HN 0.489 nan 8.150 nan 0.000 0.444 10 R N -1.077 119.408 120.500 -0.024 0.000 2.096 10 R HA -0.126 4.229 4.340 0.026 0.000 0.240 10 R C 2.353 178.640 176.300 -0.021 0.000 1.139 10 R CA 2.013 58.107 56.100 -0.010 0.000 0.952 10 R CB -0.809 29.495 30.300 0.006 0.000 0.854 10 R HN 0.610 nan 8.270 nan 0.000 0.436 11 T N 1.562 116.096 114.554 -0.033 0.000 2.708 11 T HA -0.089 4.277 4.350 0.026 0.000 0.266 11 T C 1.917 176.562 174.700 -0.093 0.000 1.037 11 T CA 0.998 63.070 62.100 -0.047 0.000 1.146 11 T CB -0.166 68.672 68.868 -0.050 0.000 0.865 11 T HN 0.136 nan 8.240 nan 0.000 0.435 12 L N 0.718 121.864 121.223 -0.129 0.000 2.046 12 L HA -0.104 4.252 4.340 0.026 0.000 0.208 12 L C 2.834 179.635 176.870 -0.116 0.000 1.077 12 L CA 1.348 56.096 54.840 -0.153 0.000 0.747 12 L CB -0.525 41.449 42.059 -0.141 0.000 0.896 12 L HN 0.226 nan 8.230 nan 0.000 0.432 13 K N 0.563 120.926 120.400 -0.061 0.000 2.026 13 K HA -0.243 4.092 4.320 0.026 0.000 0.208 13 K C 2.300 178.879 176.600 -0.035 0.000 1.048 13 K CA 1.474 57.744 56.287 -0.029 0.000 0.929 13 K CB -0.085 32.413 32.500 -0.003 0.000 0.713 13 K HN 0.144 nan 8.250 nan 0.000 0.439 14 R N 0.675 121.153 120.500 -0.036 0.000 2.103 14 R HA -0.096 4.259 4.340 0.026 0.000 0.242 14 R C 1.923 178.195 176.300 -0.047 0.000 1.142 14 R CA 1.358 57.439 56.100 -0.031 0.000 0.960 14 R CB -0.209 30.077 30.300 -0.023 0.000 0.858 14 R HN 0.222 nan 8.270 nan 0.000 0.439 15 L N 0.285 121.461 121.223 -0.078 0.000 2.660 15 L HA 0.170 4.526 4.340 0.026 0.000 0.238 15 L C 0.864 177.653 176.870 -0.137 0.000 1.161 15 L CA 0.406 55.181 54.840 -0.109 0.000 0.937 15 L CB 0.086 42.061 42.059 -0.140 0.000 1.122 15 L HN 0.536 nan 8.230 nan 0.000 0.435 16 G N 0.002 108.748 108.800 -0.091 0.000 2.246 16 G HA2 -0.291 3.685 3.960 0.026 0.000 0.273 16 G HA3 -0.291 3.685 3.960 0.026 0.000 0.273 16 G C 0.770 175.614 174.900 -0.093 0.000 1.055 16 G CA 0.211 45.273 45.100 -0.062 0.000 0.851 16 G HN 0.249 nan 8.290 nan 0.000 0.500 17 M N -0.205 119.300 119.600 -0.159 0.000 2.541 17 M HA 0.115 4.611 4.480 0.026 0.000 0.252 17 M C 0.849 177.203 176.300 0.090 0.000 1.125 17 M CA 0.184 55.339 55.300 -0.242 0.000 1.091 17 M CB -0.197 31.973 32.600 -0.717 0.000 1.420 17 M HN 0.275 nan 8.290 nan 0.000 0.486 18 D N 1.139 121.604 120.400 0.108 0.000 2.346 18 D HA 0.302 4.958 4.640 0.026 0.000 0.260 18 D C 1.195 177.608 176.300 0.189 0.000 1.252 18 D CA 1.282 55.388 54.000 0.175 0.000 0.895 18 D CB 0.243 41.106 40.800 0.106 0.000 1.097 18 D HN 0.547 nan 8.370 nan 0.000 0.489 19 G N 3.644 112.580 108.800 0.226 0.000 2.176 19 G HA2 -0.336 3.640 3.960 0.026 0.000 0.253 19 G HA3 -0.336 3.640 3.960 0.026 0.000 0.253 19 G C 0.292 175.295 174.900 0.172 0.000 0.979 19 G CA 0.163 45.354 45.100 0.152 0.000 0.641 19 G HN 0.599 nan 8.290 nan 0.000 0.530 20 Y N 2.959 123.359 120.300 0.166 0.000 2.745 20 Y HA 0.310 4.873 4.550 0.021 0.000 0.335 20 Y C 1.521 177.493 175.900 0.120 0.000 1.212 20 Y CA 0.590 58.774 58.100 0.141 0.000 1.535 20 Y CB 0.295 38.852 38.460 0.162 0.000 1.220 20 Y HN 0.375 nan 8.280 nan 0.000 0.531 21 R N 3.802 124.025 120.500 -0.463 0.000 3.516 21 R HA -0.218 4.138 4.340 0.026 0.000 0.271 21 R C 1.020 177.237 176.300 -0.139 0.000 1.098 21 R CA 0.957 56.863 56.100 -0.324 0.000 0.732 21 R CB -2.449 27.645 30.300 -0.342 0.000 1.152 21 R HN 1.470 nan 8.270 nan 0.000 0.455 22 G N -0.670 108.080 108.800 -0.083 0.000 2.179 22 G HA2 -0.334 3.642 3.960 0.026 0.000 0.260 22 G HA3 -0.334 3.642 3.960 0.026 0.000 0.260 22 G C 0.254 175.125 174.900 -0.048 0.000 0.977 22 G CA 0.328 45.397 45.100 -0.052 0.000 0.641 22 G HN 0.416 nan 8.290 nan 0.000 0.533 23 I N 2.406 122.954 120.570 -0.036 0.000 2.331 23 I HA 0.441 4.627 4.170 0.026 0.000 0.292 23 I C 1.134 177.241 176.117 -0.017 0.000 0.998 23 I CA -0.219 60.988 61.300 -0.155 0.000 1.267 23 I CB 1.614 39.347 38.000 -0.444 0.000 1.386 23 I HN 0.310 nan 8.210 nan 0.000 0.476 24 S N 5.566 121.244 115.700 -0.037 0.000 2.603 24 S HA 0.171 4.656 4.470 0.026 0.000 0.268 24 S C 0.921 175.604 174.600 0.140 0.000 1.317 24 S CA -0.727 57.516 58.200 0.071 0.000 1.012 24 S CB 1.313 64.553 63.200 0.065 0.000 0.926 24 S HN 0.640 nan 8.310 nan 0.000 0.539 25 L N 2.218 123.574 121.223 0.222 0.000 2.079 25 L HA -0.008 4.347 4.340 0.026 0.000 0.210 25 L C 2.577 179.586 176.870 0.232 0.000 1.081 25 L CA 2.401 57.418 54.840 0.296 0.000 0.752 25 L CB -1.376 40.793 42.059 0.183 0.000 0.896 25 L HN 0.953 nan 8.230 nan 0.000 0.433 26 A N -0.696 122.224 122.820 0.166 0.000 1.978 26 A HA -0.223 4.113 4.320 0.026 0.000 0.220 26 A C 2.141 179.787 177.584 0.104 0.000 1.170 26 A CA 1.908 54.049 52.037 0.173 0.000 0.636 26 A CB -0.754 18.356 19.000 0.183 0.000 0.810 26 A HN 0.654 nan 8.150 nan 0.000 0.448 27 N N -1.429 117.305 118.700 0.058 0.000 2.270 27 N HA -0.140 4.616 4.740 0.026 0.000 0.181 27 N C 1.562 177.031 175.510 -0.069 0.000 1.016 27 N CA 1.187 54.251 53.050 0.024 0.000 0.870 27 N CB -0.256 38.216 38.487 -0.025 0.000 0.979 27 N HN 0.773 nan 8.380 nan 0.000 0.431 28 W N 0.981 122.276 121.300 -0.009 0.000 2.436 28 W HA 0.066 4.735 4.660 0.013 0.000 0.284 28 W C 2.341 178.878 176.519 0.029 0.000 1.225 28 W CA 0.053 57.369 57.345 -0.048 0.000 1.271 28 W CB -0.030 29.405 29.460 -0.042 0.000 1.114 28 W HN -0.011 nan 8.180 nan 0.000 0.559 29 M N -0.854 118.888 119.600 0.238 0.000 2.099 29 M HA -0.181 4.315 4.480 0.026 0.000 0.262 29 M C 2.224 178.510 176.300 -0.022 0.000 1.067 29 M CA 1.146 56.548 55.300 0.169 0.000 1.124 29 M CB -1.921 30.801 32.600 0.203 0.000 1.353 29 M HN 0.159 nan 8.290 nan 0.000 0.410 30 c N 0.724 119.097 118.600 -0.379 0.000 2.413 30 c HA -0.166 4.420 4.570 0.026 0.000 0.277 30 c C 2.823 176.893 174.090 -0.033 0.000 1.265 30 c CA 0.965 56.887 56.329 -0.679 0.000 1.752 30 c CB -1.289 40.894 42.510 -0.546 0.000 1.998 30 c HN 0.537 nan 8.230 nan 0.000 0.489 31 L N 2.127 123.404 121.223 0.090 0.000 2.017 31 L HA 0.072 4.428 4.340 0.026 0.000 0.208 31 L C 2.632 179.580 176.870 0.130 0.000 1.073 31 L CA 2.725 57.637 54.840 0.120 0.000 0.745 31 L CB -1.121 40.903 42.059 -0.057 0.000 0.894 31 L HN 0.322 nan 8.230 nan 0.000 0.432 32 A N -0.461 122.468 122.820 0.182 0.000 1.933 32 A HA -0.252 4.084 4.320 0.026 0.000 0.218 32 A C 2.336 179.937 177.584 0.028 0.000 1.175 32 A CA 1.948 54.059 52.037 0.123 0.000 0.628 32 A CB -0.669 18.425 19.000 0.157 0.000 0.814 32 A HN 0.485 nan 8.150 nan 0.000 0.444 33 K N -0.855 119.536 120.400 -0.015 0.000 2.063 33 K HA -0.176 4.160 4.320 0.026 0.000 0.208 33 K C 1.512 177.913 176.600 -0.332 0.000 1.048 33 K CA 1.898 57.934 56.287 -0.418 0.000 0.928 33 K CB -0.564 31.764 32.500 -0.287 0.000 0.713 33 K HN 0.641 nan 8.250 nan 0.000 0.442 34 W N 0.801 122.052 121.300 -0.083 0.000 2.576 34 W HA 0.089 4.763 4.660 0.024 0.000 0.270 34 W C 2.052 178.560 176.519 -0.019 0.000 1.255 34 W CA 0.213 57.532 57.345 -0.043 0.000 1.314 34 W CB 0.251 29.699 29.460 -0.020 0.000 1.101 34 W HN 0.075 nan 8.180 nan 0.000 0.595 35 E N -0.343 119.975 120.200 0.196 0.000 2.112 35 E HA -0.097 4.269 4.350 0.026 0.000 0.190 35 E C 1.875 178.528 176.600 0.089 0.000 0.979 35 E CA 1.707 58.202 56.400 0.157 0.000 0.814 35 E CB -0.261 29.515 29.700 0.127 0.000 0.762 35 E HN 0.310 nan 8.360 nan 0.000 0.460 36 S N -2.671 113.037 115.700 0.013 0.000 2.817 36 S HA 0.314 4.800 4.470 0.026 0.000 0.262 36 S C 1.338 175.885 174.600 -0.088 0.000 1.051 36 S CA 0.479 58.670 58.200 -0.015 0.000 1.185 36 S CB 0.931 64.129 63.200 -0.004 0.000 1.152 36 S HN 0.214 nan 8.310 nan 0.000 0.653 37 G N 1.472 110.131 108.800 -0.236 0.000 2.168 37 G HA2 -0.357 3.619 3.960 0.026 0.000 0.257 37 G HA3 -0.357 3.619 3.960 0.026 0.000 0.257 37 G C 0.379 175.087 174.900 -0.320 0.000 0.997 37 G CA 0.324 45.192 45.100 -0.386 0.000 0.708 37 G HN 1.075 nan 8.290 nan 0.000 0.520 38 Y N -2.994 117.286 120.300 -0.033 0.000 4.786 38 Y HA -0.242 4.328 4.550 0.034 0.000 0.243 38 Y C 0.992 176.933 175.900 0.069 0.000 1.027 38 Y CA 0.290 58.387 58.100 -0.006 0.000 2.052 38 Y CB -1.786 36.710 38.460 0.060 0.000 1.578 38 Y HN 0.528 nan 8.280 nan 0.000 0.655 39 N N 1.701 120.484 118.700 0.139 0.000 2.426 39 N HA 0.160 4.915 4.740 0.026 0.000 0.257 39 N C 0.948 176.515 175.510 0.095 0.000 1.002 39 N CA 0.537 53.656 53.050 0.115 0.000 0.942 39 N CB 1.373 39.893 38.487 0.055 0.000 1.112 39 N HN 0.248 nan 8.380 nan 0.000 0.499 40 T N 1.110 115.740 114.554 0.127 0.000 3.051 40 T HA 0.010 4.376 4.350 0.026 0.000 0.269 40 T C 1.088 175.840 174.700 0.087 0.000 1.127 40 T CA 0.954 63.115 62.100 0.102 0.000 1.107 40 T CB 0.003 68.949 68.868 0.130 0.000 0.898 40 T HN 0.462 nan 8.240 nan 0.000 0.517 41 R N 0.970 121.516 120.500 0.076 0.000 2.466 41 R HA 0.582 4.938 4.340 0.026 0.000 0.279 41 R C 0.690 177.029 176.300 0.066 0.000 0.976 41 R CA -0.141 56.005 56.100 0.076 0.000 1.081 41 R CB 0.240 30.575 30.300 0.058 0.000 1.215 41 R HN 0.441 nan 8.270 nan 0.000 0.546 42 A N 1.084 123.941 122.820 0.062 0.000 2.425 42 A HA 0.353 4.689 4.320 0.026 0.000 0.242 42 A C 0.413 178.017 177.584 0.034 0.000 1.077 42 A CA 0.298 52.363 52.037 0.047 0.000 0.781 42 A CB 0.287 19.316 19.000 0.048 0.000 1.020 42 A HN 0.301 nan 8.150 nan 0.000 0.494 43 T N -0.766 113.785 114.554 -0.004 0.000 2.889 43 T HA 0.609 4.975 4.350 0.026 0.000 0.315 43 T C -1.104 173.563 174.700 -0.054 0.000 1.291 43 T CA -0.900 61.144 62.100 -0.095 0.000 1.028 43 T CB 1.546 70.321 68.868 -0.154 0.000 1.235 43 T HN 0.819 nan 8.240 nan 0.000 0.491 44 N N 0.131 118.779 118.700 -0.085 0.000 2.406 44 N HA 0.392 5.148 4.740 0.026 0.000 0.283 44 N C -2.163 173.357 175.510 0.016 0.000 1.074 44 N CA -0.697 52.353 53.050 -0.000 0.000 0.916 44 N CB 1.760 40.268 38.487 0.036 0.000 1.639 44 N HN 0.849 nan 8.380 nan 0.000 0.485 45 Y N 2.972 123.238 120.300 -0.057 0.000 2.326 45 Y HA 0.478 5.043 4.550 0.026 0.000 0.337 45 Y C -0.599 175.297 175.900 -0.008 0.000 1.023 45 Y CA -0.583 57.493 58.100 -0.040 0.000 1.143 45 Y CB 0.734 39.176 38.460 -0.029 0.000 1.183 45 Y HN 0.444 nan 8.280 nan 0.000 0.485 46 N N 6.113 124.435 118.700 -0.631 0.000 2.589 46 N HA 0.208 4.964 4.740 0.026 0.000 0.232 46 N C 0.461 175.463 175.510 -0.845 0.000 1.015 46 N CA 0.267 53.009 53.050 -0.514 0.000 0.931 46 N CB 1.756 40.097 38.487 -0.244 0.000 1.150 46 N HN 0.900 nan 8.380 nan 0.000 0.512 47 A N 2.441 124.855 122.820 -0.677 0.000 1.908 47 A HA -0.108 4.228 4.320 0.026 0.000 0.218 47 A C 2.128 179.590 177.584 -0.203 0.000 1.181 47 A CA 1.964 53.773 52.037 -0.380 0.000 0.627 47 A CB -0.921 18.067 19.000 -0.020 0.000 0.818 47 A HN 0.619 nan 8.150 nan 0.000 0.445 48 G N 0.130 108.832 108.800 -0.164 0.000 2.485 48 G HA2 -0.232 3.744 3.960 0.026 0.000 0.221 48 G HA3 -0.232 3.744 3.960 0.026 0.000 0.221 48 G C 0.838 175.682 174.900 -0.093 0.000 1.115 48 G CA 1.682 46.726 45.100 -0.093 0.000 0.751 48 G HN 0.757 nan 8.290 nan 0.000 0.567 49 D N -3.135 117.177 120.400 -0.147 0.000 2.567 49 D HA 0.092 4.748 4.640 0.026 0.000 0.268 49 D C 0.992 177.223 176.300 -0.115 0.000 1.448 49 D CA -0.543 53.394 54.000 -0.106 0.000 0.811 49 D CB -0.506 40.237 40.800 -0.094 0.000 1.192 49 D HN 0.178 nan 8.370 nan 0.000 0.488 50 R N -0.167 120.225 120.500 -0.180 0.000 3.989 50 R HA -0.167 4.189 4.340 0.026 0.000 0.377 50 R C -0.142 176.143 176.300 -0.025 0.000 1.158 50 R CA 1.140 57.202 56.100 -0.064 0.000 1.035 50 R CB -2.106 28.233 30.300 0.065 0.000 1.557 50 R HN 0.511 nan 8.270 nan 0.000 0.551 51 S N -1.653 113.969 115.700 -0.129 0.000 2.738 51 S HA 0.733 5.219 4.470 0.026 0.000 0.284 51 S C 0.164 174.769 174.600 0.008 0.000 1.146 51 S CA -0.551 57.635 58.200 -0.024 0.000 0.997 51 S CB 2.437 65.599 63.200 -0.063 0.000 1.081 51 S HN 0.085 nan 8.310 nan 0.000 0.553 52 T N 1.025 115.649 114.554 0.116 0.000 2.933 52 T HA 0.457 4.823 4.350 0.026 0.000 0.305 52 T C -1.887 172.833 174.700 0.033 0.000 1.092 52 T CA -0.712 61.403 62.100 0.025 0.000 1.008 52 T CB 1.499 70.327 68.868 -0.066 0.000 1.102 52 T HN 0.593 nan 8.240 nan 0.000 0.469 53 D N 1.677 122.033 120.400 -0.074 0.000 2.193 53 D HA 0.455 5.111 4.640 0.026 0.000 0.244 53 D C -0.895 175.365 176.300 -0.067 0.000 1.064 53 D CA 0.027 54.082 54.000 0.091 0.000 0.845 53 D CB 1.184 42.074 40.800 0.149 0.000 1.148 53 D HN 0.420 nan 8.370 nan 0.000 0.464 54 Y N 0.118 120.526 120.300 0.179 0.000 2.462 54 Y HA 0.506 5.071 4.550 0.025 0.000 0.346 54 Y C 1.107 177.096 175.900 0.148 0.000 0.976 54 Y CA -0.453 57.737 58.100 0.149 0.000 1.044 54 Y CB 2.289 40.830 38.460 0.135 0.000 1.230 54 Y HN 0.636 nan 8.280 nan 0.000 0.455 55 G N 1.748 110.698 108.800 0.250 0.000 2.741 55 G HA2 -0.303 3.672 3.960 0.026 0.000 0.222 55 G HA3 -0.303 3.672 3.960 0.026 0.000 0.222 55 G C 0.670 175.612 174.900 0.071 0.000 1.364 55 G CA -0.050 45.143 45.100 0.154 0.000 0.866 55 G HN 0.916 nan 8.290 nan 0.000 0.555 56 I N -0.668 119.865 120.570 -0.062 0.000 2.300 56 I HA -0.133 4.053 4.170 0.026 0.000 0.252 56 I C 1.999 177.923 176.117 -0.320 0.000 1.119 56 I CA 2.121 63.266 61.300 -0.259 0.000 1.384 56 I CB -0.151 37.570 38.000 -0.465 0.000 1.062 56 I HN 0.419 nan 8.210 nan 0.000 0.426 57 F N -0.059 119.933 119.950 0.070 0.000 2.653 57 F HA 0.200 4.739 4.527 0.020 0.000 0.304 57 F C 0.553 176.502 175.800 0.247 0.000 1.092 57 F CA -0.529 57.499 58.000 0.047 0.000 1.279 57 F CB 0.393 39.422 39.000 0.048 0.000 1.044 57 F HN -0.034 nan 8.300 nan 0.000 0.564 58 Q N 1.138 121.168 119.800 0.383 0.000 2.460 58 Q HA -0.198 4.158 4.340 0.026 0.000 0.311 58 Q C -0.339 175.965 176.000 0.507 0.000 1.396 58 Q CA 0.615 56.658 55.803 0.399 0.000 0.838 58 Q CB -1.960 26.993 28.738 0.357 0.000 1.140 58 Q HN 0.526 nan 8.270 nan 0.000 0.415 59 I N 1.334 122.193 120.570 0.480 0.000 2.471 59 I HA 0.040 4.226 4.170 0.026 0.000 0.286 59 I C 1.342 177.731 176.117 0.452 0.000 1.079 59 I CA 0.082 61.643 61.300 0.434 0.000 1.398 59 I CB 0.476 38.692 38.000 0.361 0.000 1.403 59 I HN 0.162 nan 8.210 nan 0.000 0.530 60 N N 4.166 123.151 118.700 0.474 0.000 2.483 60 N HA -0.049 4.707 4.740 0.026 0.000 0.264 60 N C 1.070 176.776 175.510 0.326 0.000 1.197 60 N CA 0.044 53.333 53.050 0.399 0.000 0.927 60 N CB 1.000 39.681 38.487 0.323 0.000 1.065 60 N HN 0.715 nan 8.380 nan 0.000 0.461 61 S N 3.347 119.204 115.700 0.261 0.000 2.561 61 S HA -0.089 4.397 4.470 0.026 0.000 0.225 61 S C 1.697 176.276 174.600 -0.036 0.000 0.977 61 S CA 0.264 58.564 58.200 0.167 0.000 0.926 61 S CB 0.063 63.432 63.200 0.281 0.000 0.769 61 S HN 0.742 nan 8.310 nan 0.000 0.533 62 R N 0.148 120.531 120.500 -0.196 0.000 2.075 62 R HA 0.072 4.428 4.340 0.026 0.000 0.226 62 R C 1.311 177.179 176.300 -0.721 0.000 1.114 62 R CA 1.246 57.047 56.100 -0.497 0.000 0.972 62 R CB -0.245 29.626 30.300 -0.716 0.000 0.869 62 R HN 0.563 nan 8.270 nan 0.000 0.437 63 Y N -2.658 117.409 120.300 -0.387 0.000 2.535 63 Y HA 0.177 4.742 4.550 0.026 0.000 0.266 63 Y C 1.217 176.609 175.900 -0.846 0.000 1.088 63 Y CA -0.307 57.308 58.100 -0.808 0.000 1.285 63 Y CB 0.251 37.822 38.460 -1.483 0.000 1.166 63 Y HN 0.037 nan 8.280 nan 0.000 0.525 64 W N -0.546 120.812 121.300 0.096 0.000 2.728 64 W HA 0.231 4.910 4.660 0.031 0.000 0.270 64 W C 0.561 177.081 176.519 0.001 0.000 1.150 64 W CA -0.043 57.324 57.345 0.038 0.000 1.518 64 W CB -0.148 29.345 29.460 0.055 0.000 1.069 64 W HN -0.077 nan 8.180 nan 0.000 0.590 65 c N 0.090 118.814 118.600 0.206 0.000 2.848 65 c HA 0.675 5.261 4.570 0.026 0.000 0.317 65 c C -0.422 173.675 174.090 0.012 0.000 1.260 65 c CA -1.265 55.116 56.329 0.086 0.000 1.656 65 c CB 0.924 43.467 42.510 0.054 0.000 2.174 65 c HN 0.227 nan 8.230 nan 0.000 0.479 66 N N 1.066 119.756 118.700 -0.016 0.000 2.425 66 N HA 0.380 5.136 4.740 0.026 0.000 0.268 66 N C 0.143 175.611 175.510 -0.071 0.000 0.991 66 N CA -0.056 52.978 53.050 -0.027 0.000 0.931 66 N CB 0.958 39.445 38.487 0.000 0.000 1.130 66 N HN 0.881 nan 8.380 nan 0.000 0.493 67 D N 2.396 122.765 120.400 -0.051 0.000 2.469 67 D HA 0.160 4.816 4.640 0.026 0.000 0.213 67 D C 0.973 177.280 176.300 0.011 0.000 1.135 67 D CA 0.331 54.301 54.000 -0.048 0.000 0.834 67 D CB -0.400 40.393 40.800 -0.012 0.000 1.009 67 D HN 0.692 nan 8.370 nan 0.000 0.507 68 G N 1.891 110.696 108.800 0.009 0.000 2.155 68 G HA2 -0.348 3.628 3.960 0.026 0.000 0.257 68 G HA3 -0.348 3.628 3.960 0.026 0.000 0.257 68 G C 0.592 175.509 174.900 0.028 0.000 0.983 68 G CA 0.794 45.903 45.100 0.015 0.000 0.676 68 G HN 0.592 nan 8.290 nan 0.000 0.528 69 K N -0.959 119.468 120.400 0.045 0.000 2.684 69 K HA 0.309 4.644 4.320 0.026 0.000 0.189 69 K C -0.262 176.376 176.600 0.064 0.000 1.154 69 K CA -0.209 56.111 56.287 0.055 0.000 1.109 69 K CB 0.659 33.202 32.500 0.071 0.000 0.826 69 K HN 0.150 nan 8.250 nan 0.000 0.501 70 T N 4.037 118.617 114.554 0.043 0.000 2.770 70 T HA 0.360 4.726 4.350 0.026 0.000 0.283 70 T C -2.702 171.992 174.700 -0.011 0.000 0.988 70 T CA -1.634 60.483 62.100 0.028 0.000 0.957 70 T CB 1.740 70.621 68.868 0.023 0.000 0.930 70 T HN 0.043 nan 8.240 nan 0.000 0.443 71 P HA 0.364 nan 4.420 nan 0.000 0.275 71 P C 0.880 178.146 177.300 -0.058 0.000 1.227 71 P CA 0.148 63.233 63.100 -0.025 0.000 0.781 71 P CB 0.499 32.193 31.700 -0.011 0.000 0.906 72 G N 1.022 109.789 108.800 -0.055 0.000 2.160 72 G HA2 -0.104 3.872 3.960 0.026 0.000 0.251 72 G HA3 -0.104 3.872 3.960 0.026 0.000 0.251 72 G C 0.387 175.217 174.900 -0.116 0.000 1.008 72 G CA 0.002 45.057 45.100 -0.075 0.000 0.724 72 G HN 0.889 nan 8.290 nan 0.000 0.514 73 A N -0.481 122.276 122.820 -0.105 0.000 2.440 73 A HA 0.672 5.007 4.320 0.026 0.000 0.251 73 A C 1.535 179.062 177.584 -0.094 0.000 1.089 73 A CA 0.586 52.547 52.037 -0.127 0.000 0.779 73 A CB 0.784 19.736 19.000 -0.080 0.000 1.022 73 A HN 1.455 nan 8.150 nan 0.000 0.492 74 V N -0.002 119.842 119.914 -0.117 0.000 3.523 74 V HA 0.146 4.282 4.120 0.026 0.000 0.255 74 V C 0.855 176.925 176.094 -0.039 0.000 1.226 74 V CA 0.531 62.789 62.300 -0.069 0.000 1.092 74 V CB -1.369 30.414 31.823 -0.066 0.000 0.817 74 V HN 0.981 nan 8.190 nan 0.000 0.458 75 N N 1.194 119.859 118.700 -0.057 0.000 2.714 75 N HA -0.259 4.496 4.740 0.026 0.000 0.253 75 N C 0.880 176.369 175.510 -0.034 0.000 1.024 75 N CA 0.848 53.897 53.050 -0.003 0.000 0.726 75 N CB -1.033 37.484 38.487 0.049 0.000 0.908 75 N HN 0.768 nan 8.380 nan 0.000 0.542 76 A N -0.813 121.957 122.820 -0.084 0.000 2.131 76 A HA -0.124 4.212 4.320 0.026 0.000 0.220 76 A C 2.279 179.719 177.584 -0.239 0.000 1.158 76 A CA 1.512 53.478 52.037 -0.118 0.000 0.665 76 A CB -0.348 18.610 19.000 -0.069 0.000 0.795 76 A HN 0.682 nan 8.150 nan 0.000 0.460 77 c N -2.185 116.363 118.600 -0.088 0.000 2.799 77 c HA 0.275 4.861 4.570 0.026 0.000 0.267 77 c C 0.585 174.581 174.090 -0.157 0.000 1.257 77 c CA 0.143 56.410 56.329 -0.103 0.000 1.702 77 c CB -1.666 40.895 42.510 0.084 0.000 1.934 77 c HN 0.837 nan 8.230 nan 0.000 0.594 78 H N -0.831 118.292 119.070 0.089 0.000 2.748 78 H HA -0.150 4.422 4.556 0.026 0.000 0.322 78 H C -0.365 174.988 175.328 0.042 0.000 1.208 78 H CA 0.266 56.345 56.048 0.052 0.000 1.151 78 H CB -1.614 28.174 29.762 0.043 0.000 1.505 78 H HN 0.448 nan 8.280 nan 0.000 0.429 79 L N 0.698 121.988 121.223 0.111 0.000 2.445 79 L HA 0.418 4.774 4.340 0.026 0.000 0.262 79 L C -0.035 176.853 176.870 0.029 0.000 0.974 79 L CA -0.818 54.062 54.840 0.067 0.000 0.822 79 L CB 2.118 44.212 42.059 0.058 0.000 1.339 79 L HN 0.285 nan 8.230 nan 0.000 0.409 80 S N 0.827 116.529 115.700 0.005 0.000 2.489 80 S HA 0.102 4.588 4.470 0.026 0.000 0.277 80 S C 1.133 175.676 174.600 -0.096 0.000 1.230 80 S CA -0.740 57.437 58.200 -0.038 0.000 1.053 80 S CB 1.116 64.302 63.200 -0.022 0.000 0.955 80 S HN 0.764 nan 8.310 nan 0.000 0.488 81 c N 3.775 122.249 118.600 -0.211 0.000 2.397 81 c HA -0.078 4.508 4.570 0.026 0.000 0.286 81 c C 2.949 176.836 174.090 -0.338 0.000 1.308 81 c CA 1.071 57.142 56.329 -0.430 0.000 1.805 81 c CB -2.058 39.807 42.510 -1.076 0.000 1.952 81 c HN 0.969 nan 8.230 nan 0.000 0.518 82 S N 0.032 115.612 115.700 -0.199 0.000 2.399 82 S HA -0.147 4.338 4.470 0.026 0.000 0.231 82 S C 1.858 176.447 174.600 -0.019 0.000 1.022 82 S CA 1.183 59.339 58.200 -0.073 0.000 0.983 82 S CB -0.181 62.998 63.200 -0.034 0.000 0.803 82 S HN 0.672 nan 8.310 nan 0.000 0.480 83 K N 0.537 120.923 120.400 -0.023 0.000 2.504 83 K HA 0.103 4.439 4.320 0.026 0.000 0.195 83 K C 1.040 177.659 176.600 0.031 0.000 1.036 83 K CA 0.505 56.798 56.287 0.010 0.000 0.984 83 K CB -0.062 32.445 32.500 0.013 0.000 0.788 83 K HN 0.374 nan 8.250 nan 0.000 0.488 84 L N 0.543 121.786 121.223 0.035 0.000 2.592 84 L HA 0.071 4.427 4.340 0.026 0.000 0.227 84 L C 1.193 178.132 176.870 0.116 0.000 1.127 84 L CA 0.147 55.038 54.840 0.086 0.000 0.884 84 L CB 0.160 42.293 42.059 0.124 0.000 1.065 84 L HN 0.097 nan 8.230 nan 0.000 0.457 85 L N -0.592 120.694 121.223 0.105 0.000 2.640 85 L HA 0.128 4.483 4.340 0.026 0.000 0.230 85 L C 0.320 177.239 176.870 0.081 0.000 1.123 85 L CA -0.358 54.552 54.840 0.117 0.000 0.900 85 L CB -0.184 41.961 42.059 0.143 0.000 1.146 85 L HN 0.245 nan 8.230 nan 0.000 0.484 86 D N -1.530 118.910 120.400 0.066 0.000 2.511 86 D HA 0.079 4.735 4.640 0.026 0.000 0.276 86 D C 0.266 176.603 176.300 0.061 0.000 1.220 86 D CA -0.566 53.465 54.000 0.052 0.000 1.077 86 D CB 0.531 41.355 40.800 0.039 0.000 1.126 86 D HN -0.188 nan 8.370 nan 0.000 0.583 87 D N -1.399 119.028 120.400 0.045 0.000 2.349 87 D HA -0.027 4.629 4.640 0.026 0.000 0.215 87 D C -0.018 176.335 176.300 0.088 0.000 1.016 87 D CA 0.231 54.259 54.000 0.047 0.000 0.870 87 D CB -0.208 40.580 40.800 -0.020 0.000 0.917 87 D HN 0.390 nan 8.370 nan 0.000 0.524 88 N N 1.328 120.072 118.700 0.073 0.000 2.425 88 N HA 0.176 4.932 4.740 0.026 0.000 0.268 88 N C 0.639 176.193 175.510 0.073 0.000 0.991 88 N CA -0.297 52.800 53.050 0.079 0.000 0.931 88 N CB 1.260 39.773 38.487 0.044 0.000 1.130 88 N HN -0.061 nan 8.380 nan 0.000 0.493 89 I N 1.527 122.141 120.570 0.073 0.000 3.855 89 I HA 0.303 4.489 4.170 0.026 0.000 0.327 89 I C 1.463 177.575 176.117 -0.008 0.000 1.359 89 I CA -0.335 60.971 61.300 0.010 0.000 1.142 89 I CB 0.266 38.216 38.000 -0.084 0.000 1.041 89 I HN 0.349 nan 8.210 nan 0.000 0.403 90 A N 2.447 125.266 122.820 -0.003 0.000 1.933 90 A HA -0.233 4.102 4.320 0.026 0.000 0.218 90 A C 1.872 179.444 177.584 -0.021 0.000 1.175 90 A CA 2.264 54.287 52.037 -0.024 0.000 0.628 90 A CB -0.666 18.324 19.000 -0.016 0.000 0.814 90 A HN 0.677 nan 8.150 nan 0.000 0.444 91 D N 0.079 120.481 120.400 0.003 0.000 2.194 91 D HA -0.075 4.581 4.640 0.026 0.000 0.204 91 D C 0.932 177.246 176.300 0.024 0.000 0.964 91 D CA 1.215 55.221 54.000 0.009 0.000 0.846 91 D CB -0.767 40.046 40.800 0.022 0.000 0.962 91 D HN 0.425 nan 8.370 nan 0.000 0.490 92 D N 0.513 120.946 120.400 0.054 0.000 2.123 92 D HA -0.132 4.524 4.640 0.026 0.000 0.196 92 D C 2.119 178.495 176.300 0.126 0.000 0.992 92 D CA 0.926 55.008 54.000 0.135 0.000 0.833 92 D CB -0.237 40.646 40.800 0.138 0.000 0.954 92 D HN 0.092 nan 8.370 nan 0.000 0.455 93 V N 0.789 120.726 119.914 0.038 0.000 2.343 93 V HA -0.234 3.902 4.120 0.026 0.000 0.247 93 V C 2.358 178.304 176.094 -0.247 0.000 1.051 93 V CA 1.775 63.993 62.300 -0.137 0.000 1.036 93 V CB -0.735 30.980 31.823 -0.181 0.000 0.654 93 V HN 0.255 nan 8.190 nan 0.000 0.451 94 A N -1.316 121.415 122.820 -0.149 0.000 1.902 94 A HA -0.285 4.051 4.320 0.026 0.000 0.217 94 A C 2.412 179.914 177.584 -0.136 0.000 1.181 94 A CA 2.104 54.054 52.037 -0.145 0.000 0.623 94 A CB -1.111 17.846 19.000 -0.073 0.000 0.818 94 A HN 0.608 nan 8.150 nan 0.000 0.443 95 c N -0.907 117.640 118.600 -0.088 0.000 2.476 95 c HA 0.188 4.774 4.570 0.026 0.000 0.278 95 c C 3.185 177.170 174.090 -0.174 0.000 1.274 95 c CA 1.067 57.349 56.329 -0.079 0.000 1.713 95 c CB -1.270 41.245 42.510 0.009 0.000 2.039 95 c HN 0.680 nan 8.230 nan 0.000 0.484 96 A N 0.421 123.131 122.820 -0.183 0.000 1.940 96 A HA -0.216 4.120 4.320 0.026 0.000 0.219 96 A C 2.171 179.638 177.584 -0.196 0.000 1.176 96 A CA 1.977 53.883 52.037 -0.219 0.000 0.631 96 A CB -0.608 17.982 19.000 -0.683 0.000 0.814 96 A HN 0.781 nan 8.150 nan 0.000 0.446 97 K N -0.974 119.235 120.400 -0.319 0.000 2.097 97 K HA -0.179 4.157 4.320 0.026 0.000 0.206 97 K C 2.307 178.899 176.600 -0.013 0.000 1.049 97 K CA 1.518 57.636 56.287 -0.283 0.000 0.933 97 K CB -0.130 31.970 32.500 -0.667 0.000 0.717 97 K HN 0.379 nan 8.250 nan 0.000 0.442 98 R N 1.372 121.816 120.500 -0.093 0.000 2.075 98 R HA -0.076 4.280 4.340 0.026 0.000 0.232 98 R C 1.851 178.050 176.300 -0.170 0.000 1.126 98 R CA 1.347 57.414 56.100 -0.055 0.000 0.963 98 R CB -0.798 29.476 30.300 -0.042 0.000 0.858 98 R HN -0.049 nan 8.270 nan 0.000 0.435 99 V N 0.983 120.605 119.914 -0.487 0.000 2.332 99 V HA -0.232 3.903 4.120 0.026 0.000 0.248 99 V C 2.260 178.163 176.094 -0.318 0.000 1.055 99 V CA 1.875 63.666 62.300 -0.849 0.000 1.038 99 V CB -0.632 30.506 31.823 -1.141 0.000 0.651 99 V HN 0.466 nan 8.190 nan 0.000 0.450 100 V N -1.925 117.945 119.914 -0.073 0.000 3.461 100 V HA 0.036 4.172 4.120 0.026 0.000 0.267 100 V C 2.152 178.264 176.094 0.029 0.000 1.186 100 V CA 1.090 63.403 62.300 0.021 0.000 1.154 100 V CB -0.904 31.005 31.823 0.144 0.000 0.802 100 V HN 0.389 nan 8.190 nan 0.000 0.474 101 R N 0.392 120.923 120.500 0.052 0.000 2.235 101 R HA 0.063 4.418 4.340 0.026 0.000 0.213 101 R C 0.356 176.667 176.300 0.019 0.000 1.059 101 R CA 0.509 56.635 56.100 0.043 0.000 0.997 101 R CB -0.124 30.224 30.300 0.079 0.000 0.884 101 R HN 0.541 nan 8.270 nan 0.000 0.462 102 D N -0.045 120.367 120.400 0.020 0.000 2.360 102 D HA 0.026 4.682 4.640 0.026 0.000 0.242 102 D C -1.388 174.903 176.300 -0.014 0.000 1.184 102 D CA -1.754 52.259 54.000 0.023 0.000 0.930 102 D CB 0.484 41.322 40.800 0.063 0.000 1.161 102 D HN -0.160 nan 8.370 nan 0.000 0.447 103 P HA -0.183 nan 4.420 nan 0.000 0.217 103 P C 0.901 178.178 177.300 -0.038 0.000 1.151 103 P CA 1.447 64.530 63.100 -0.028 0.000 0.849 103 P CB 0.212 31.896 31.700 -0.025 0.000 0.787 104 Q N -1.071 118.702 119.800 -0.045 0.000 2.369 104 Q HA 0.087 4.443 4.340 0.026 0.000 0.206 104 Q C 1.411 177.361 176.000 -0.083 0.000 0.963 104 Q CA 0.719 56.490 55.803 -0.053 0.000 0.894 104 Q CB -0.396 28.307 28.738 -0.058 0.000 0.965 104 Q HN 0.260 nan 8.270 nan 0.000 0.475 105 G N 1.672 110.416 108.800 -0.093 0.000 2.566 105 G HA2 -0.371 3.605 3.960 0.026 0.000 0.280 105 G HA3 -0.371 3.605 3.960 0.026 0.000 0.280 105 G C 0.477 175.272 174.900 -0.176 0.000 1.225 105 G CA 0.140 45.161 45.100 -0.132 0.000 0.966 105 G HN 0.404 nan 8.290 nan 0.000 0.560 106 I N 1.280 121.648 120.570 -0.337 0.000 2.916 106 I HA 0.009 4.195 4.170 0.026 0.000 0.267 106 I C 2.588 178.498 176.117 -0.344 0.000 1.263 106 I CA 1.274 62.289 61.300 -0.473 0.000 1.471 106 I CB -0.180 37.123 38.000 -1.162 0.000 1.089 106 I HN 0.474 nan 8.210 nan 0.000 0.468 107 R N 0.327 120.707 120.500 -0.201 0.000 2.316 107 R HA -0.003 4.353 4.340 0.026 0.000 0.202 107 R C 2.241 178.595 176.300 0.090 0.000 1.029 107 R CA 0.711 56.856 56.100 0.075 0.000 1.018 107 R CB -0.260 30.101 30.300 0.101 0.000 0.888 107 R HN 0.413 nan 8.270 nan 0.000 0.471 108 A N 0.946 123.753 122.820 -0.021 0.000 1.940 108 A HA -0.144 4.192 4.320 0.026 0.000 0.219 108 A C 0.450 177.984 177.584 -0.083 0.000 1.176 108 A CA 0.748 52.697 52.037 -0.147 0.000 0.631 108 A CB -0.225 18.504 19.000 -0.451 0.000 0.814 108 A HN 0.297 nan 8.150 nan 0.000 0.446 109 W N 0.357 121.683 121.300 0.044 0.000 2.331 109 W HA 0.355 5.034 4.660 0.032 0.000 0.306 109 W C 1.374 177.981 176.519 0.146 0.000 1.162 109 W CA -0.108 57.302 57.345 0.108 0.000 1.232 109 W CB 1.078 30.611 29.460 0.122 0.000 1.235 109 W HN 0.196 nan 8.180 nan 0.000 0.479 110 V N 3.218 123.304 119.914 0.287 0.000 2.490 110 V HA -0.251 3.885 4.120 0.026 0.000 0.250 110 V C 1.882 178.075 176.094 0.165 0.000 1.061 110 V CA 2.574 64.988 62.300 0.189 0.000 1.064 110 V CB -0.573 31.317 31.823 0.111 0.000 0.670 110 V HN 0.566 nan 8.190 nan 0.000 0.461 111 A N -0.390 122.557 122.820 0.212 0.000 1.908 111 A HA -0.254 4.082 4.320 0.026 0.000 0.218 111 A C 1.960 179.576 177.584 0.054 0.000 1.181 111 A CA 2.031 54.134 52.037 0.110 0.000 0.627 111 A CB -1.269 17.836 19.000 0.175 0.000 0.818 111 A HN 0.931 nan 8.150 nan 0.000 0.445 112 W N 0.499 121.806 121.300 0.012 0.000 2.388 112 W HA -0.118 4.554 4.660 0.021 0.000 0.294 112 W C 2.358 178.831 176.519 -0.076 0.000 1.212 112 W CA 1.697 59.008 57.345 -0.056 0.000 1.271 112 W CB -0.065 29.369 29.460 -0.043 0.000 1.126 112 W HN 0.193 nan 8.180 nan 0.000 0.535 113 R N -0.018 120.558 120.500 0.127 0.000 2.096 113 R HA -0.150 4.206 4.340 0.026 0.000 0.235 113 R C 1.731 177.867 176.300 -0.274 0.000 1.127 113 R CA 1.565 57.599 56.100 -0.110 0.000 0.968 113 R CB -0.639 29.714 30.300 0.089 0.000 0.861 113 R HN 0.258 nan 8.270 nan 0.000 0.440 114 N N 0.021 118.590 118.700 -0.218 0.000 2.333 114 N HA -0.044 4.712 4.740 0.026 0.000 0.178 114 N C 1.306 176.572 175.510 -0.407 0.000 1.018 114 N CA 0.896 53.787 53.050 -0.265 0.000 0.882 114 N CB 0.168 38.529 38.487 -0.210 0.000 0.984 114 N HN 0.113 nan 8.380 nan 0.000 0.434 115 R N -1.001 119.171 120.500 -0.548 0.000 2.476 115 R HA 0.331 4.687 4.340 0.026 0.000 0.276 115 R C 0.847 176.837 176.300 -0.516 0.000 0.941 115 R CA 0.058 55.750 56.100 -0.680 0.000 1.088 115 R CB 0.020 29.503 30.300 -1.362 0.000 1.216 115 R HN 0.220 nan 8.270 nan 0.000 0.533 116 c N -0.228 117.992 118.600 -0.633 0.000 2.878 116 c HA 0.184 4.769 4.570 0.026 0.000 0.490 116 c C 1.213 174.830 174.090 -0.789 0.000 1.339 116 c CA -0.351 55.588 56.329 -0.650 0.000 2.353 116 c CB 0.212 42.247 42.510 -0.791 0.000 3.174 116 c HN 0.381 nan 8.230 nan 0.000 0.569 117 Q N 2.103 121.170 119.800 -1.221 0.000 2.286 117 Q HA 0.010 4.366 4.340 0.026 0.000 0.290 117 Q C 0.188 175.928 176.000 -0.433 0.000 1.049 117 Q CA 1.043 56.232 55.803 -1.022 0.000 0.923 117 Q CB -0.130 27.926 28.738 -1.136 0.000 1.183 117 Q HN 0.670 nan 8.270 nan 0.000 0.383 118 N N 1.136 119.689 118.700 -0.245 0.000 2.863 118 N HA -0.205 4.550 4.740 0.026 0.000 0.245 118 N C -0.849 174.599 175.510 -0.102 0.000 1.001 118 N CA 0.578 53.552 53.050 -0.127 0.000 0.901 118 N CB -0.210 38.208 38.487 -0.116 0.000 1.124 118 N HN 0.535 nan 8.380 nan 0.000 0.582 119 R N 1.015 121.443 120.500 -0.121 0.000 2.782 119 R HA 0.261 4.617 4.340 0.026 0.000 0.258 119 R C -0.372 175.924 176.300 -0.006 0.000 1.055 119 R CA -0.622 55.440 56.100 -0.062 0.000 1.065 119 R CB 0.368 30.628 30.300 -0.067 0.000 1.172 119 R HN 0.031 nan 8.270 nan 0.000 0.510 120 D N 1.537 121.953 120.400 0.025 0.000 2.371 120 D HA 0.062 4.718 4.640 0.026 0.000 0.256 120 D C 0.616 176.990 176.300 0.123 0.000 1.193 120 D CA 0.025 54.060 54.000 0.058 0.000 0.881 120 D CB 0.977 41.803 40.800 0.044 0.000 1.143 120 D HN 0.311 nan 8.370 nan 0.000 0.473 121 V N 1.858 121.872 119.914 0.166 0.000 3.380 121 V HA 0.255 4.390 4.120 0.026 0.000 0.307 121 V C 1.975 178.263 176.094 0.323 0.000 1.434 121 V CA -0.331 62.172 62.300 0.337 0.000 1.075 121 V CB -0.201 31.781 31.823 0.266 0.000 0.954 121 V HN 0.345 nan 8.190 nan 0.000 0.444 122 R N 1.997 122.596 120.500 0.164 0.000 2.139 122 R HA -0.226 4.130 4.340 0.026 0.000 0.243 122 R C 2.442 178.793 176.300 0.085 0.000 1.145 122 R CA 2.316 58.487 56.100 0.119 0.000 0.976 122 R CB -0.378 29.963 30.300 0.069 0.000 0.866 122 R HN 0.889 nan 8.270 nan 0.000 0.449 123 Q N -0.180 119.626 119.800 0.010 0.000 2.197 123 Q HA -0.250 4.105 4.340 0.026 0.000 0.207 123 Q C 1.286 177.190 176.000 -0.160 0.000 0.984 123 Q CA 1.874 57.604 55.803 -0.122 0.000 0.869 123 Q CB -0.637 27.951 28.738 -0.250 0.000 0.906 123 Q HN 0.468 nan 8.270 nan 0.000 0.426 124 Y N 1.268 121.619 120.300 0.084 0.000 2.315 124 Y HA -0.135 4.426 4.550 0.018 0.000 0.288 124 Y C 2.194 178.138 175.900 0.074 0.000 1.154 124 Y CA 1.316 59.477 58.100 0.101 0.000 1.229 124 Y CB 0.119 38.664 38.460 0.142 0.000 0.980 124 Y HN 0.257 nan 8.280 nan 0.000 0.540 125 V N -3.761 116.252 119.914 0.165 0.000 3.346 125 V HA 0.266 4.402 4.120 0.026 0.000 0.309 125 V C 0.040 176.171 176.094 0.062 0.000 1.457 125 V CA -0.503 61.863 62.300 0.111 0.000 1.069 125 V CB -0.118 31.775 31.823 0.116 0.000 0.944 125 V HN -0.105 nan 8.190 nan 0.000 0.449 126 Q N 2.169 121.994 119.800 0.041 0.000 2.274 126 Q HA 0.468 4.824 4.340 0.026 0.000 0.280 126 Q C 1.416 177.425 176.000 0.015 0.000 1.047 126 Q CA 1.371 57.187 55.803 0.021 0.000 0.907 126 Q CB 0.353 29.094 28.738 0.006 0.000 1.171 126 Q HN 1.056 nan 8.270 nan 0.000 0.381 127 G N 1.797 110.606 108.800 0.015 0.000 2.159 127 G HA2 -0.313 3.662 3.960 0.026 0.000 0.256 127 G HA3 -0.313 3.662 3.960 0.026 0.000 0.256 127 G C 0.763 175.670 174.900 0.013 0.000 0.977 127 G CA 0.199 45.306 45.100 0.011 0.000 0.652 127 G HN 0.672 nan 8.290 nan 0.000 0.531 128 c N 0.259 118.870 118.600 0.018 0.000 2.563 128 c HA 0.537 5.123 4.570 0.026 0.000 0.268 128 c C 2.470 176.569 174.090 0.016 0.000 1.365 128 c CA 0.693 57.032 56.329 0.016 0.000 1.754 128 c CB -0.803 41.719 42.510 0.019 0.000 1.932 128 c HN 2.069 nan 8.230 nan 0.000 0.536 129 G N 1.261 110.071 108.800 0.018 0.000 2.153 129 G HA2 -0.210 3.766 3.960 0.026 0.000 0.252 129 G HA3 -0.210 3.766 3.960 0.026 0.000 0.252 129 G C 0.237 175.149 174.900 0.019 0.000 0.994 129 G CA 0.679 45.789 45.100 0.017 0.000 0.698 129 G HN 0.897 nan 8.290 nan 0.000 0.521 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.136 4.120 0.026 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556