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 1lhj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDGQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.570 176.600 -0.050 0.000 0.988 1 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 1 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 2 V N 4.926 124.803 119.914 -0.061 0.000 2.333 2 V HA 0.397 4.520 4.120 0.004 0.000 0.274 2 V C -0.336 175.770 176.094 0.020 0.000 1.028 2 V CA -0.496 61.829 62.300 0.040 0.000 0.851 2 V CB 0.154 32.001 31.823 0.041 0.000 1.000 2 V HN 0.559 nan 8.190 nan 0.000 0.456 3 F N 2.804 122.763 119.950 0.015 0.000 2.410 3 F HA 0.293 4.822 4.527 0.003 0.000 0.334 3 F C 1.256 177.023 175.800 -0.055 0.000 1.134 3 F CA -0.141 57.829 58.000 -0.051 0.000 1.227 3 F CB 0.691 39.611 39.000 -0.134 0.000 1.194 3 F HN 0.445 nan 8.300 nan 0.000 0.571 4 E N 1.877 122.136 120.200 0.098 0.000 2.319 4 E HA 0.147 4.499 4.350 0.004 0.000 0.268 4 E C 0.891 177.427 176.600 -0.106 0.000 1.050 4 E CA -0.537 55.879 56.400 0.027 0.000 0.878 4 E CB 1.152 30.860 29.700 0.014 0.000 1.066 4 E HN 0.614 nan 8.360 nan 0.000 0.406 5 R N 1.439 121.843 120.500 -0.159 0.000 2.122 5 R HA -0.214 4.128 4.340 0.004 0.000 0.236 5 R C 1.947 178.133 176.300 -0.189 0.000 1.129 5 R CA 2.490 58.407 56.100 -0.304 0.000 0.925 5 R CB -0.487 29.784 30.300 -0.049 0.000 0.850 5 R HN 0.644 nan 8.270 nan 0.000 0.431 6 c N 0.598 119.154 118.600 -0.073 0.000 2.422 6 c HA -0.054 4.518 4.570 0.004 0.000 0.279 6 c C 2.573 176.643 174.090 -0.033 0.000 1.305 6 c CA 0.798 57.102 56.329 -0.042 0.000 1.757 6 c CB -0.936 41.566 42.510 -0.014 0.000 1.962 6 c HN 0.657 nan 8.230 nan 0.000 0.499 7 E N 0.688 120.883 120.200 -0.007 0.000 2.051 7 E HA -0.247 4.105 4.350 0.004 0.000 0.192 7 E C 2.065 178.697 176.600 0.053 0.000 0.991 7 E CA 1.242 57.677 56.400 0.058 0.000 0.799 7 E CB -0.211 29.561 29.700 0.120 0.000 0.748 7 E HN 0.538 nan 8.360 nan 0.000 0.449 8 L N 0.868 122.063 121.223 -0.047 0.000 2.093 8 L HA -0.059 4.283 4.340 0.004 0.000 0.208 8 L C 2.275 178.995 176.870 -0.251 0.000 1.085 8 L CA 2.113 56.746 54.840 -0.346 0.000 0.755 8 L CB -0.674 41.015 42.059 -0.616 0.000 0.904 8 L HN 0.159 nan 8.230 nan 0.000 0.435 9 A N -0.235 122.487 122.820 -0.163 0.000 1.908 9 A HA -0.225 4.097 4.320 0.004 0.000 0.218 9 A C 2.436 179.984 177.584 -0.060 0.000 1.181 9 A CA 1.900 53.886 52.037 -0.085 0.000 0.627 9 A CB -0.550 18.428 19.000 -0.037 0.000 0.818 9 A HN 0.519 nan 8.150 nan 0.000 0.445 10 R N -1.097 119.375 120.500 -0.047 0.000 2.092 10 R HA -0.064 4.279 4.340 0.004 0.000 0.231 10 R C 2.253 178.530 176.300 -0.038 0.000 1.119 10 R CA 1.669 57.753 56.100 -0.026 0.000 0.970 10 R CB -0.661 29.634 30.300 -0.007 0.000 0.864 10 R HN 0.536 nan 8.270 nan 0.000 0.440 11 T N 1.755 116.276 114.554 -0.056 0.000 2.708 11 T HA -0.085 4.267 4.350 0.004 0.000 0.266 11 T C 1.898 176.532 174.700 -0.111 0.000 1.037 11 T CA 1.036 63.096 62.100 -0.067 0.000 1.146 11 T CB -0.139 68.687 68.868 -0.069 0.000 0.865 11 T HN 0.126 nan 8.240 nan 0.000 0.435 12 L N 0.596 121.729 121.223 -0.151 0.000 2.046 12 L HA -0.092 4.250 4.340 0.004 0.000 0.208 12 L C 2.709 179.503 176.870 -0.126 0.000 1.077 12 L CA 1.367 56.108 54.840 -0.166 0.000 0.747 12 L CB -0.487 41.472 42.059 -0.167 0.000 0.896 12 L HN 0.220 nan 8.230 nan 0.000 0.432 13 K N 0.439 120.795 120.400 -0.073 0.000 2.057 13 K HA -0.170 4.152 4.320 0.004 0.000 0.207 13 K C 2.271 178.844 176.600 -0.044 0.000 1.049 13 K CA 1.262 57.525 56.287 -0.040 0.000 0.931 13 K CB 0.037 32.529 32.500 -0.013 0.000 0.714 13 K HN 0.184 nan 8.250 nan 0.000 0.440 14 R N 0.210 120.683 120.500 -0.046 0.000 2.152 14 R HA -0.054 4.288 4.340 0.004 0.000 0.232 14 R C 1.896 178.163 176.300 -0.054 0.000 1.117 14 R CA 0.890 56.967 56.100 -0.038 0.000 0.981 14 R CB -0.124 30.160 30.300 -0.028 0.000 0.870 14 R HN 0.245 nan 8.270 nan 0.000 0.451 15 L N -0.239 120.931 121.223 -0.088 0.000 2.591 15 L HA 0.155 4.497 4.340 0.004 0.000 0.228 15 L C 0.902 177.687 176.870 -0.142 0.000 1.133 15 L CA 0.279 55.047 54.840 -0.119 0.000 0.880 15 L CB 0.209 42.177 42.059 -0.152 0.000 1.033 15 L HN 0.415 nan 8.230 nan 0.000 0.450 16 G N -0.476 108.264 108.800 -0.100 0.000 2.149 16 G HA2 -0.273 3.690 3.960 0.004 0.000 0.235 16 G HA3 -0.273 3.690 3.960 0.004 0.000 0.235 16 G C 0.752 175.608 174.900 -0.073 0.000 1.018 16 G CA 0.183 45.247 45.100 -0.060 0.000 0.728 16 G HN 0.150 nan 8.290 nan 0.000 0.508 17 M N 0.049 119.554 119.600 -0.158 0.000 2.514 17 M HA 0.134 4.616 4.480 0.004 0.000 0.258 17 M C 0.853 177.205 176.300 0.086 0.000 1.119 17 M CA 0.293 55.450 55.300 -0.238 0.000 1.111 17 M CB -0.403 31.795 32.600 -0.671 0.000 1.390 17 M HN 0.272 nan 8.290 nan 0.000 0.475 18 D N 1.119 121.574 120.400 0.090 0.000 2.342 18 D HA 0.319 4.961 4.640 0.004 0.000 0.260 18 D C 1.134 177.536 176.300 0.169 0.000 1.278 18 D CA 1.199 55.294 54.000 0.158 0.000 0.910 18 D CB 0.162 41.020 40.800 0.096 0.000 1.079 18 D HN 0.547 nan 8.370 nan 0.000 0.496 19 G N 3.605 112.532 108.800 0.212 0.000 2.148 19 G HA2 -0.335 3.627 3.960 0.004 0.000 0.254 19 G HA3 -0.335 3.627 3.960 0.004 0.000 0.254 19 G C 0.207 175.197 174.900 0.150 0.000 0.981 19 G CA 0.152 45.337 45.100 0.140 0.000 0.670 19 G HN 0.606 nan 8.290 nan 0.000 0.528 20 Y N 2.433 122.831 120.300 0.162 0.000 2.650 20 Y HA 0.337 4.889 4.550 0.004 0.000 0.331 20 Y C 1.544 177.515 175.900 0.117 0.000 1.165 20 Y CA 0.326 58.508 58.100 0.136 0.000 1.473 20 Y CB 0.322 38.878 38.460 0.160 0.000 1.224 20 Y HN 0.373 nan 8.280 nan 0.000 0.533 21 R N 4.107 124.306 120.500 -0.502 0.000 3.502 21 R HA -0.222 4.120 4.340 0.004 0.000 0.266 21 R C 0.991 177.203 176.300 -0.148 0.000 1.077 21 R CA 0.982 56.884 56.100 -0.330 0.000 0.718 21 R CB -2.337 27.769 30.300 -0.323 0.000 1.120 21 R HN 1.429 nan 8.270 nan 0.000 0.457 22 G N -0.503 108.240 108.800 -0.095 0.000 2.148 22 G HA2 -0.324 3.638 3.960 0.004 0.000 0.254 22 G HA3 -0.324 3.638 3.960 0.004 0.000 0.254 22 G C 0.231 175.088 174.900 -0.071 0.000 0.981 22 G CA 0.332 45.392 45.100 -0.067 0.000 0.670 22 G HN 0.438 nan 8.290 nan 0.000 0.528 23 I N 2.453 122.990 120.570 -0.055 0.000 2.304 23 I HA 0.403 4.575 4.170 0.004 0.000 0.291 23 I C 1.141 177.253 176.117 -0.008 0.000 1.018 23 I CA -0.245 60.953 61.300 -0.170 0.000 1.260 23 I CB 1.476 39.171 38.000 -0.508 0.000 1.390 23 I HN 0.312 nan 8.210 nan 0.000 0.475 24 S N 5.605 121.295 115.700 -0.016 0.000 2.579 24 S HA 0.108 4.580 4.470 0.004 0.000 0.275 24 S C 1.051 175.756 174.600 0.175 0.000 1.345 24 S CA -0.649 57.606 58.200 0.091 0.000 1.031 24 S CB 1.174 64.420 63.200 0.075 0.000 0.892 24 S HN 0.615 nan 8.310 nan 0.000 0.529 25 L N 2.643 124.009 121.223 0.238 0.000 2.043 25 L HA -0.062 4.280 4.340 0.004 0.000 0.212 25 L C 2.671 179.688 176.870 0.244 0.000 1.075 25 L CA 2.539 57.551 54.840 0.288 0.000 0.752 25 L CB -1.555 40.605 42.059 0.167 0.000 0.891 25 L HN 0.977 nan 8.230 nan 0.000 0.432 26 A N -0.951 121.979 122.820 0.183 0.000 1.972 26 A HA -0.216 4.106 4.320 0.004 0.000 0.219 26 A C 2.127 179.804 177.584 0.154 0.000 1.169 26 A CA 1.826 53.981 52.037 0.196 0.000 0.635 26 A CB -0.705 18.419 19.000 0.207 0.000 0.810 26 A HN 0.637 nan 8.150 nan 0.000 0.446 27 N N -1.130 117.639 118.700 0.114 0.000 2.171 27 N HA -0.152 4.590 4.740 0.004 0.000 0.184 27 N C 1.607 177.127 175.510 0.017 0.000 1.021 27 N CA 1.321 54.421 53.050 0.084 0.000 0.854 27 N CB -0.352 38.122 38.487 -0.022 0.000 0.994 27 N HN 0.773 nan 8.380 nan 0.000 0.426 28 W N 1.239 122.540 121.300 0.002 0.000 2.363 28 W HA 0.008 4.669 4.660 0.003 0.000 0.296 28 W C 2.411 178.950 176.519 0.034 0.000 1.212 28 W CA 0.196 57.523 57.345 -0.030 0.000 1.260 28 W CB -0.125 29.310 29.460 -0.042 0.000 1.131 28 W HN 0.004 nan 8.180 nan 0.000 0.530 29 M N -0.832 118.912 119.600 0.241 0.000 2.086 29 M HA -0.201 4.281 4.480 0.004 0.000 0.261 29 M C 2.227 178.486 176.300 -0.067 0.000 1.067 29 M CA 1.267 56.649 55.300 0.138 0.000 1.116 29 M CB -1.951 30.747 32.600 0.162 0.000 1.348 29 M HN 0.190 nan 8.290 nan 0.000 0.407 30 c N 0.698 119.102 118.600 -0.326 0.000 2.413 30 c HA -0.178 4.394 4.570 0.004 0.000 0.276 30 c C 2.853 176.917 174.090 -0.043 0.000 1.236 30 c CA 1.062 57.035 56.329 -0.594 0.000 1.735 30 c CB -1.262 41.007 42.510 -0.401 0.000 2.031 30 c HN 0.540 nan 8.230 nan 0.000 0.474 31 L N 2.007 123.280 121.223 0.083 0.000 1.994 31 L HA 0.045 4.387 4.340 0.004 0.000 0.208 31 L C 2.646 179.561 176.870 0.075 0.000 1.071 31 L CA 2.727 57.629 54.840 0.103 0.000 0.745 31 L CB -1.020 41.012 42.059 -0.045 0.000 0.892 31 L HN 0.347 nan 8.230 nan 0.000 0.431 32 A N -0.606 122.278 122.820 0.107 0.000 1.933 32 A HA -0.222 4.100 4.320 0.004 0.000 0.218 32 A C 2.415 179.929 177.584 -0.116 0.000 1.175 32 A CA 1.824 53.862 52.037 0.002 0.000 0.628 32 A CB -0.684 18.322 19.000 0.010 0.000 0.814 32 A HN 0.455 nan 8.150 nan 0.000 0.444 33 K N -0.700 119.577 120.400 -0.205 0.000 2.009 33 K HA -0.199 4.123 4.320 0.004 0.000 0.210 33 K C 1.798 178.056 176.600 -0.570 0.000 1.049 33 K CA 1.910 57.770 56.287 -0.712 0.000 0.929 33 K CB -0.438 31.677 32.500 -0.642 0.000 0.714 33 K HN 0.695 nan 8.250 nan 0.000 0.440 34 W N 1.540 122.749 121.300 -0.151 0.000 2.518 34 W HA -0.013 4.648 4.660 0.001 0.000 0.273 34 W C 2.279 178.766 176.519 -0.053 0.000 1.247 34 W CA 0.052 57.347 57.345 -0.083 0.000 1.288 34 W CB 0.132 29.560 29.460 -0.054 0.000 1.107 34 W HN 0.153 nan 8.180 nan 0.000 0.586 35 E N -0.232 120.043 120.200 0.126 0.000 2.046 35 E HA -0.116 4.236 4.350 0.004 0.000 0.190 35 E C 1.895 178.524 176.600 0.048 0.000 0.982 35 E CA 1.838 58.304 56.400 0.110 0.000 0.800 35 E CB -0.417 29.350 29.700 0.112 0.000 0.756 35 E HN 0.313 nan 8.360 nan 0.000 0.449 36 S N -2.212 113.466 115.700 -0.036 0.000 2.817 36 S HA 0.325 4.797 4.470 0.004 0.000 0.262 36 S C 1.227 175.756 174.600 -0.118 0.000 1.051 36 S CA 0.424 58.593 58.200 -0.051 0.000 1.185 36 S CB 0.997 64.174 63.200 -0.039 0.000 1.152 36 S HN 0.250 nan 8.310 nan 0.000 0.653 37 G N 1.538 110.180 108.800 -0.262 0.000 2.249 37 G HA2 -0.339 3.623 3.960 0.004 0.000 0.273 37 G HA3 -0.339 3.623 3.960 0.004 0.000 0.273 37 G C 0.277 175.012 174.900 -0.276 0.000 1.036 37 G CA 0.136 44.997 45.100 -0.398 0.000 0.824 37 G HN 1.031 nan 8.290 nan 0.000 0.504 38 Y N -3.132 117.120 120.300 -0.081 0.000 4.177 38 Y HA -0.249 4.304 4.550 0.005 0.000 0.227 38 Y C 0.997 176.919 175.900 0.037 0.000 1.154 38 Y CA 0.413 58.482 58.100 -0.052 0.000 1.887 38 Y CB -1.743 36.723 38.460 0.009 0.000 1.594 38 Y HN 0.559 nan 8.280 nan 0.000 0.668 39 N N 1.308 120.069 118.700 0.102 0.000 2.437 39 N HA 0.176 4.918 4.740 0.004 0.000 0.259 39 N C 0.879 176.433 175.510 0.072 0.000 0.983 39 N CA 0.311 53.415 53.050 0.089 0.000 0.937 39 N CB 1.290 39.800 38.487 0.039 0.000 1.122 39 N HN 0.236 nan 8.380 nan 0.000 0.499 40 T N 0.953 115.572 114.554 0.107 0.000 3.072 40 T HA 0.035 4.387 4.350 0.004 0.000 0.266 40 T C 1.125 175.874 174.700 0.083 0.000 1.127 40 T CA 0.878 63.033 62.100 0.091 0.000 1.107 40 T CB 0.002 68.950 68.868 0.133 0.000 0.910 40 T HN 0.470 nan 8.240 nan 0.000 0.513 41 R N 0.836 121.378 120.500 0.070 0.000 2.362 41 R HA 0.521 4.864 4.340 0.004 0.000 0.227 41 R C 0.800 177.142 176.300 0.069 0.000 0.905 41 R CA -0.044 56.099 56.100 0.072 0.000 1.067 41 R CB 0.242 30.573 30.300 0.052 0.000 1.078 41 R HN 0.426 nan 8.270 nan 0.000 0.516 42 A N 1.709 124.565 122.820 0.060 0.000 2.462 42 A HA 0.270 4.592 4.320 0.004 0.000 0.243 42 A C 0.428 178.037 177.584 0.042 0.000 1.076 42 A CA 0.266 52.330 52.037 0.044 0.000 0.773 42 A CB 0.300 19.320 19.000 0.033 0.000 1.010 42 A HN 0.254 nan 8.150 nan 0.000 0.493 43 T N -0.429 114.130 114.554 0.007 0.000 2.916 43 T HA 0.595 4.947 4.350 0.004 0.000 0.305 43 T C -0.966 173.707 174.700 -0.044 0.000 1.119 43 T CA -0.822 61.234 62.100 -0.073 0.000 1.008 43 T CB 1.411 70.203 68.868 -0.127 0.000 1.129 43 T HN 0.755 nan 8.240 nan 0.000 0.480 44 N N 1.151 119.807 118.700 -0.073 0.000 2.461 44 N HA 0.407 5.149 4.740 0.004 0.000 0.284 44 N C -1.718 173.800 175.510 0.013 0.000 1.049 44 N CA -0.777 52.272 53.050 -0.002 0.000 0.889 44 N CB 1.403 39.901 38.487 0.019 0.000 1.365 44 N HN 0.799 nan 8.380 nan 0.000 0.499 45 Y N 3.394 123.655 120.300 -0.065 0.000 2.316 45 Y HA 0.404 4.956 4.550 0.002 0.000 0.331 45 Y C -0.514 175.376 175.900 -0.016 0.000 1.083 45 Y CA -0.576 57.494 58.100 -0.050 0.000 1.206 45 Y CB 0.743 39.181 38.460 -0.035 0.000 1.195 45 Y HN 0.495 nan 8.280 nan 0.000 0.497 46 N N 6.211 124.533 118.700 -0.630 0.000 2.645 46 N HA 0.176 4.918 4.740 0.004 0.000 0.233 46 N C 0.529 175.555 175.510 -0.807 0.000 1.058 46 N CA 0.346 53.105 53.050 -0.485 0.000 0.942 46 N CB 1.642 39.979 38.487 -0.250 0.000 1.210 46 N HN 0.908 nan 8.380 nan 0.000 0.512 47 A N 2.282 124.734 122.820 -0.614 0.000 1.948 47 A HA -0.131 4.191 4.320 0.004 0.000 0.220 47 A C 2.123 179.594 177.584 -0.187 0.000 1.177 47 A CA 2.015 53.846 52.037 -0.343 0.000 0.636 47 A CB -0.740 18.254 19.000 -0.011 0.000 0.815 47 A HN 0.606 nan 8.150 nan 0.000 0.449 48 G N 0.084 108.789 108.800 -0.159 0.000 2.422 48 G HA2 -0.214 3.748 3.960 0.004 0.000 0.218 48 G HA3 -0.214 3.748 3.960 0.004 0.000 0.218 48 G C 1.075 175.924 174.900 -0.086 0.000 1.146 48 G CA 1.537 46.584 45.100 -0.089 0.000 0.769 48 G HN 0.724 nan 8.290 nan 0.000 0.547 49 D N -2.037 118.284 120.400 -0.132 0.000 2.520 49 D HA 0.058 4.700 4.640 0.004 0.000 0.223 49 D C 1.132 177.373 176.300 -0.099 0.000 1.186 49 D CA -0.409 53.535 54.000 -0.093 0.000 0.821 49 D CB -0.160 40.598 40.800 -0.070 0.000 1.072 49 D HN 0.249 nan 8.370 nan 0.000 0.518 50 R N -0.149 120.256 120.500 -0.159 0.000 3.936 50 R HA -0.137 4.205 4.340 0.004 0.000 0.366 50 R C -0.003 176.300 176.300 0.004 0.000 1.158 50 R CA 1.004 57.080 56.100 -0.040 0.000 0.969 50 R CB -2.697 27.643 30.300 0.067 0.000 1.504 50 R HN 0.487 nan 8.270 nan 0.000 0.538 51 S N -0.793 114.844 115.700 -0.106 0.000 2.722 51 S HA 0.731 5.203 4.470 0.004 0.000 0.292 51 S C 0.134 174.732 174.600 -0.004 0.000 1.135 51 S CA -0.459 57.736 58.200 -0.009 0.000 1.003 51 S CB 2.744 65.922 63.200 -0.037 0.000 1.067 51 S HN 0.104 nan 8.310 nan 0.000 0.546 52 T N 1.393 116.003 114.554 0.094 0.000 2.909 52 T HA 0.491 4.844 4.350 0.004 0.000 0.299 52 T C -1.801 172.848 174.700 -0.085 0.000 1.073 52 T CA -0.750 61.333 62.100 -0.028 0.000 0.999 52 T CB 1.464 70.248 68.868 -0.140 0.000 1.098 52 T HN 0.649 nan 8.240 nan 0.000 0.477 53 D N 1.594 121.897 120.400 -0.163 0.000 2.193 53 D HA 0.414 5.056 4.640 0.004 0.000 0.244 53 D C -0.986 175.213 176.300 -0.170 0.000 1.064 53 D CA -0.059 53.942 54.000 0.001 0.000 0.845 53 D CB 1.273 42.132 40.800 0.098 0.000 1.148 53 D HN 0.407 nan 8.370 nan 0.000 0.464 54 Y N 0.336 120.746 120.300 0.183 0.000 2.409 54 Y HA 0.501 5.054 4.550 0.005 0.000 0.343 54 Y C 1.097 177.088 175.900 0.151 0.000 0.973 54 Y CA -0.261 57.930 58.100 0.152 0.000 1.064 54 Y CB 2.211 40.759 38.460 0.147 0.000 1.207 54 Y HN 0.657 nan 8.280 nan 0.000 0.452 55 G N 1.931 110.882 108.800 0.251 0.000 2.725 55 G HA2 -0.294 3.668 3.960 0.004 0.000 0.220 55 G HA3 -0.294 3.668 3.960 0.004 0.000 0.220 55 G C 0.610 175.550 174.900 0.066 0.000 1.357 55 G CA -0.080 45.115 45.100 0.158 0.000 0.866 55 G HN 0.864 nan 8.290 nan 0.000 0.548 56 I N -0.588 119.942 120.570 -0.068 0.000 2.335 56 I HA 0.020 4.192 4.170 0.004 0.000 0.251 56 I C 2.013 177.893 176.117 -0.395 0.000 1.129 56 I CA 1.765 62.892 61.300 -0.288 0.000 1.402 56 I CB -0.145 37.565 38.000 -0.484 0.000 1.069 56 I HN 0.404 nan 8.210 nan 0.000 0.424 57 F N 0.118 120.110 119.950 0.069 0.000 2.695 57 F HA 0.199 4.729 4.527 0.004 0.000 0.303 57 F C 0.563 176.505 175.800 0.237 0.000 1.091 57 F CA -0.448 57.580 58.000 0.045 0.000 1.300 57 F CB 0.244 39.267 39.000 0.038 0.000 1.071 57 F HN -0.060 nan 8.300 nan 0.000 0.578 58 Q N 1.434 121.439 119.800 0.342 0.000 2.447 58 Q HA -0.196 4.146 4.340 0.004 0.000 0.348 58 Q C -0.341 175.942 176.000 0.472 0.000 1.421 58 Q CA 0.642 56.653 55.803 0.346 0.000 0.978 58 Q CB -1.693 27.215 28.738 0.283 0.000 1.191 58 Q HN 0.514 nan 8.270 nan 0.000 0.371 59 I N 1.241 122.091 120.570 0.466 0.000 2.441 59 I HA 0.086 4.258 4.170 0.004 0.000 0.287 59 I C 1.256 177.652 176.117 0.464 0.000 1.049 59 I CA -0.057 61.501 61.300 0.430 0.000 1.381 59 I CB 0.676 38.889 38.000 0.355 0.000 1.409 59 I HN 0.209 nan 8.210 nan 0.000 0.523 60 N N 3.655 122.662 118.700 0.512 0.000 2.529 60 N HA 0.020 4.762 4.740 0.004 0.000 0.278 60 N C 0.945 176.706 175.510 0.418 0.000 1.146 60 N CA -0.072 53.243 53.050 0.443 0.000 0.980 60 N CB 1.392 40.108 38.487 0.382 0.000 1.124 60 N HN 0.689 nan 8.380 nan 0.000 0.458 61 S N 2.973 118.864 115.700 0.319 0.000 2.561 61 S HA -0.067 4.405 4.470 0.004 0.000 0.225 61 S C 1.685 176.292 174.600 0.012 0.000 0.977 61 S CA 0.292 58.625 58.200 0.223 0.000 0.926 61 S CB 0.012 63.408 63.200 0.327 0.000 0.769 61 S HN 0.726 nan 8.310 nan 0.000 0.533 62 R N -0.183 120.235 120.500 -0.137 0.000 2.119 62 R HA 0.060 4.402 4.340 0.004 0.000 0.222 62 R C 1.256 177.157 176.300 -0.665 0.000 1.088 62 R CA 1.302 57.123 56.100 -0.464 0.000 0.984 62 R CB -0.174 29.680 30.300 -0.742 0.000 0.884 62 R HN 0.594 nan 8.270 nan 0.000 0.447 63 Y N -2.870 117.221 120.300 -0.348 0.000 2.581 63 Y HA 0.134 4.686 4.550 0.003 0.000 0.271 63 Y C 1.231 176.638 175.900 -0.822 0.000 1.100 63 Y CA -0.216 57.424 58.100 -0.765 0.000 1.281 63 Y CB 0.243 37.851 38.460 -1.420 0.000 1.237 63 Y HN 0.027 nan 8.280 nan 0.000 0.514 64 W N -0.590 120.801 121.300 0.153 0.000 2.699 64 W HA 0.241 4.903 4.660 0.003 0.000 0.265 64 W C 0.519 177.058 176.519 0.034 0.000 1.210 64 W CA -0.114 57.276 57.345 0.076 0.000 1.414 64 W CB 0.078 29.586 29.460 0.081 0.000 1.043 64 W HN -0.056 nan 8.180 nan 0.000 0.599 65 c N -0.211 118.521 118.600 0.220 0.000 2.971 65 c HA 0.678 5.250 4.570 0.004 0.000 0.310 65 c C -0.484 173.624 174.090 0.031 0.000 1.285 65 c CA -1.302 55.086 56.329 0.098 0.000 1.593 65 c CB 0.948 43.492 42.510 0.057 0.000 2.076 65 c HN 0.175 nan 8.230 nan 0.000 0.472 66 N N 0.990 119.688 118.700 -0.003 0.000 2.419 66 N HA 0.454 5.196 4.740 0.004 0.000 0.277 66 N C 0.018 175.501 175.510 -0.046 0.000 1.006 66 N CA -0.050 52.993 53.050 -0.012 0.000 0.923 66 N CB 1.033 39.522 38.487 0.003 0.000 1.140 66 N HN 0.879 nan 8.380 nan 0.000 0.488 67 D N 2.011 122.403 120.400 -0.013 0.000 2.503 67 D HA 0.192 4.835 4.640 0.004 0.000 0.218 67 D C 1.165 177.485 176.300 0.034 0.000 1.183 67 D CA 0.270 54.271 54.000 0.001 0.000 0.827 67 D CB -0.379 40.463 40.800 0.070 0.000 1.034 67 D HN 0.677 nan 8.370 nan 0.000 0.510 68 G N 2.236 111.050 108.800 0.023 0.000 2.382 68 G HA2 -0.459 3.503 3.960 0.004 0.000 0.259 68 G HA3 -0.459 3.503 3.960 0.004 0.000 0.259 68 G C 1.038 175.956 174.900 0.030 0.000 1.009 68 G CA 1.032 46.144 45.100 0.021 0.000 0.625 68 G HN 0.634 nan 8.290 nan 0.000 0.541 69 K N 0.089 120.519 120.400 0.051 0.000 2.372 69 K HA 0.362 4.684 4.320 0.004 0.000 0.200 69 K C 0.011 176.651 176.600 0.067 0.000 1.022 69 K CA 0.515 56.837 56.287 0.058 0.000 1.125 69 K CB 0.361 32.903 32.500 0.069 0.000 0.855 69 K HN 0.224 nan 8.250 nan 0.000 0.524 70 T N 4.114 118.700 114.554 0.054 0.000 2.749 70 T HA 0.308 4.660 4.350 0.004 0.000 0.287 70 T C -2.604 172.090 174.700 -0.010 0.000 0.970 70 T CA -1.629 60.490 62.100 0.032 0.000 0.980 70 T CB 1.455 70.338 68.868 0.024 0.000 0.924 70 T HN 0.091 nan 8.240 nan 0.000 0.456 71 P HA 0.326 nan 4.420 nan 0.000 0.275 71 P C 0.966 178.226 177.300 -0.067 0.000 1.227 71 P CA 0.123 63.204 63.100 -0.031 0.000 0.781 71 P CB 0.381 32.070 31.700 -0.018 0.000 0.906 72 G N 1.113 109.874 108.800 -0.065 0.000 2.225 72 G HA2 -0.118 3.844 3.960 0.004 0.000 0.267 72 G HA3 -0.118 3.844 3.960 0.004 0.000 0.267 72 G C 0.422 175.241 174.900 -0.134 0.000 1.024 72 G CA 0.091 45.139 45.100 -0.086 0.000 0.784 72 G HN 0.868 nan 8.290 nan 0.000 0.507 73 A N -0.949 121.797 122.820 -0.122 0.000 2.340 73 A HA 0.834 5.156 4.320 0.004 0.000 0.268 73 A C 0.728 178.239 177.584 -0.122 0.000 1.100 73 A CA 0.271 52.212 52.037 -0.160 0.000 0.803 73 A CB 1.115 20.052 19.000 -0.105 0.000 1.043 73 A HN 1.876 nan 8.150 nan 0.000 0.488 74 V N -0.269 119.553 119.914 -0.152 0.000 2.919 74 V HA 0.747 4.869 4.120 0.004 0.000 0.316 74 V C -0.310 175.739 176.094 -0.074 0.000 1.077 74 V CA -0.916 61.328 62.300 -0.093 0.000 0.977 74 V CB 2.053 33.821 31.823 -0.091 0.000 1.039 74 V HN 0.832 nan 8.190 nan 0.000 0.441 75 N N 1.349 120.045 118.700 -0.007 0.000 2.844 75 N HA 0.515 5.257 4.740 0.004 0.000 0.268 75 N C 0.648 176.211 175.510 0.089 0.000 1.574 75 N CA 0.182 53.258 53.050 0.044 0.000 0.838 75 N CB 0.999 39.524 38.487 0.063 0.000 1.177 75 N HN 0.990 nan 8.380 nan 0.000 0.495 76 A N 0.271 123.108 122.820 0.029 0.000 1.972 76 A HA -0.112 4.210 4.320 0.004 0.000 0.219 76 A C 1.847 179.353 177.584 -0.130 0.000 1.169 76 A CA 1.238 53.302 52.037 0.045 0.000 0.635 76 A CB -0.541 18.480 19.000 0.035 0.000 0.810 76 A HN 0.654 nan 8.150 nan 0.000 0.446 77 c N -1.274 117.312 118.600 -0.024 0.000 2.576 77 c HA 0.211 4.783 4.570 0.004 0.000 0.267 77 c C 0.533 174.396 174.090 -0.378 0.000 1.364 77 c CA 0.171 56.367 56.329 -0.222 0.000 1.723 77 c CB -2.213 40.306 42.510 0.014 0.000 1.778 77 c HN 0.846 nan 8.230 nan 0.000 0.572 78 H N -1.234 117.888 119.070 0.087 0.000 2.677 78 H HA -0.138 4.420 4.556 0.004 0.000 0.321 78 H C -0.463 174.890 175.328 0.042 0.000 1.171 78 H CA 0.151 56.230 56.048 0.052 0.000 1.139 78 H CB -2.059 27.728 29.762 0.042 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.091 121.186 121.223 0.089 0.000 2.424 79 L HA 0.458 4.800 4.340 0.004 0.000 0.258 79 L C 0.290 177.171 176.870 0.019 0.000 0.995 79 L CA -1.035 53.835 54.840 0.051 0.000 0.821 79 L CB 2.219 44.297 42.059 0.033 0.000 1.383 79 L HN 0.279 nan 8.230 nan 0.000 0.410 80 S N -0.253 115.445 115.700 -0.002 0.000 2.564 80 S HA 0.060 4.532 4.470 0.004 0.000 0.278 80 S C 1.113 175.651 174.600 -0.103 0.000 1.333 80 S CA -0.623 57.552 58.200 -0.042 0.000 1.048 80 S CB 0.948 64.129 63.200 -0.032 0.000 0.900 80 S HN 0.716 nan 8.310 nan 0.000 0.505 81 c N 3.667 122.134 118.600 -0.221 0.000 2.409 81 c HA -0.030 4.542 4.570 0.004 0.000 0.284 81 c C 3.023 176.888 174.090 -0.375 0.000 1.354 81 c CA 1.020 57.061 56.329 -0.480 0.000 1.787 81 c CB -1.926 39.871 42.510 -1.188 0.000 1.900 81 c HN 1.006 nan 8.230 nan 0.000 0.520 82 S N 0.858 116.437 115.700 -0.201 0.000 2.383 82 S HA -0.171 4.301 4.470 0.004 0.000 0.229 82 S C 2.077 176.659 174.600 -0.030 0.000 1.030 82 S CA 1.510 59.663 58.200 -0.077 0.000 1.002 82 S CB -0.279 62.900 63.200 -0.035 0.000 0.829 82 S HN 0.666 nan 8.310 nan 0.000 0.467 83 A N 0.940 123.741 122.820 -0.031 0.000 2.024 83 A HA 0.022 4.344 4.320 0.004 0.000 0.220 83 A C 1.855 179.457 177.584 0.030 0.000 1.164 83 A CA 1.215 53.255 52.037 0.004 0.000 0.643 83 A CB -0.577 18.427 19.000 0.006 0.000 0.806 83 A HN 0.609 nan 8.150 nan 0.000 0.451 84 L N -0.990 120.252 121.223 0.031 0.000 2.612 84 L HA 0.178 4.520 4.340 0.004 0.000 0.230 84 L C 0.980 177.925 176.870 0.126 0.000 1.140 84 L CA 0.041 54.938 54.840 0.095 0.000 0.896 84 L CB -0.071 42.070 42.059 0.137 0.000 1.065 84 L HN 0.322 nan 8.230 nan 0.000 0.447 85 L N -0.856 120.427 121.223 0.100 0.000 2.959 85 L HA 0.217 4.559 4.340 0.004 0.000 0.259 85 L C 0.509 177.426 176.870 0.078 0.000 1.185 85 L CA -0.109 54.799 54.840 0.113 0.000 0.998 85 L CB 0.304 42.445 42.059 0.137 0.000 1.337 85 L HN 0.297 nan 8.230 nan 0.000 0.555 86 Q N 0.082 119.921 119.800 0.066 0.000 2.312 86 Q HA 0.054 4.396 4.340 0.004 0.000 0.236 86 Q C 0.121 176.159 176.000 0.063 0.000 0.965 86 Q CA -0.505 55.329 55.803 0.052 0.000 0.894 86 Q CB 1.314 30.079 28.738 0.044 0.000 1.225 86 Q HN 0.034 nan 8.270 nan 0.000 0.478 87 D N 0.244 120.669 120.400 0.042 0.000 2.183 87 D HA -0.099 4.543 4.640 0.004 0.000 0.203 87 D C 0.180 176.534 176.300 0.090 0.000 0.969 87 D CA 0.913 54.934 54.000 0.034 0.000 0.842 87 D CB 0.034 40.815 40.800 -0.031 0.000 0.957 87 D HN 0.364 nan 8.370 nan 0.000 0.484 88 N N 1.472 120.215 118.700 0.073 0.000 2.411 88 N HA 0.020 4.762 4.740 0.004 0.000 0.259 88 N C 0.941 176.505 175.510 0.090 0.000 1.103 88 N CA -0.129 52.972 53.050 0.085 0.000 0.954 88 N CB 0.776 39.290 38.487 0.045 0.000 1.085 88 N HN 0.123 nan 8.380 nan 0.000 0.485 89 I N 1.442 122.077 120.570 0.107 0.000 3.749 89 I HA 0.159 4.331 4.170 0.004 0.000 0.314 89 I C 1.504 177.633 176.117 0.021 0.000 1.267 89 I CA -0.205 61.126 61.300 0.051 0.000 1.169 89 I CB -0.054 37.936 38.000 -0.017 0.000 1.009 89 I HN 0.316 nan 8.210 nan 0.000 0.444 90 A N 2.036 124.863 122.820 0.012 0.000 1.892 90 A HA -0.233 4.089 4.320 0.004 0.000 0.218 90 A C 1.969 179.541 177.584 -0.020 0.000 1.188 90 A CA 2.299 54.326 52.037 -0.017 0.000 0.631 90 A CB -0.623 18.369 19.000 -0.013 0.000 0.822 90 A HN 0.536 nan 8.150 nan 0.000 0.447 91 D N -0.035 120.368 120.400 0.004 0.000 2.097 91 D HA -0.077 4.565 4.640 0.004 0.000 0.195 91 D C 2.266 178.578 176.300 0.019 0.000 0.989 91 D CA 1.574 55.579 54.000 0.009 0.000 0.827 91 D CB -0.483 40.330 40.800 0.022 0.000 0.966 91 D HN 0.447 nan 8.370 nan 0.000 0.456 92 A N 0.823 123.679 122.820 0.060 0.000 1.933 92 A HA -0.123 4.199 4.320 0.004 0.000 0.218 92 A C 2.572 180.213 177.584 0.094 0.000 1.175 92 A CA 1.083 53.203 52.037 0.137 0.000 0.628 92 A CB -0.702 18.417 19.000 0.198 0.000 0.814 92 A HN 0.138 nan 8.150 nan 0.000 0.444 93 V N -0.288 119.632 119.914 0.010 0.000 2.358 93 V HA -0.215 3.907 4.120 0.004 0.000 0.246 93 V C 3.043 178.965 176.094 -0.287 0.000 1.047 93 V CA 1.872 64.050 62.300 -0.202 0.000 1.035 93 V CB -1.066 30.627 31.823 -0.217 0.000 0.658 93 V HN 0.609 nan 8.190 nan 0.000 0.452 94 A N -1.385 121.329 122.820 -0.178 0.000 1.972 94 A HA -0.274 4.048 4.320 0.004 0.000 0.219 94 A C 2.383 179.873 177.584 -0.156 0.000 1.169 94 A CA 1.997 53.929 52.037 -0.175 0.000 0.635 94 A CB -1.054 17.886 19.000 -0.101 0.000 0.810 94 A HN 0.609 nan 8.150 nan 0.000 0.446 95 c N -0.912 117.623 118.600 -0.108 0.000 2.466 95 c HA 0.185 4.757 4.570 0.004 0.000 0.278 95 c C 3.175 177.159 174.090 -0.177 0.000 1.288 95 c CA 1.015 57.289 56.329 -0.091 0.000 1.722 95 c CB -1.256 41.253 42.510 -0.003 0.000 2.017 95 c HN 0.681 nan 8.230 nan 0.000 0.488 96 A N 0.319 123.018 122.820 -0.202 0.000 1.940 96 A HA -0.213 4.109 4.320 0.004 0.000 0.219 96 A C 2.196 179.682 177.584 -0.163 0.000 1.176 96 A CA 1.923 53.831 52.037 -0.214 0.000 0.631 96 A CB -0.602 18.003 19.000 -0.659 0.000 0.814 96 A HN 0.768 nan 8.150 nan 0.000 0.446 97 K N -1.121 119.093 120.400 -0.311 0.000 2.097 97 K HA -0.161 4.161 4.320 0.004 0.000 0.206 97 K C 2.341 178.933 176.600 -0.014 0.000 1.049 97 K CA 1.392 57.511 56.287 -0.279 0.000 0.933 97 K CB -0.125 31.992 32.500 -0.638 0.000 0.717 97 K HN 0.279 nan 8.250 nan 0.000 0.442 98 R N 1.303 121.746 120.500 -0.095 0.000 2.075 98 R HA -0.076 4.266 4.340 0.004 0.000 0.232 98 R C 1.912 178.115 176.300 -0.162 0.000 1.126 98 R CA 1.239 57.309 56.100 -0.049 0.000 0.963 98 R CB -0.846 29.434 30.300 -0.033 0.000 0.858 98 R HN -0.028 nan 8.270 nan 0.000 0.435 99 V N 0.818 120.448 119.914 -0.473 0.000 2.282 99 V HA -0.270 3.853 4.120 0.004 0.000 0.249 99 V C 2.393 178.284 176.094 -0.338 0.000 1.057 99 V CA 2.015 63.787 62.300 -0.879 0.000 1.032 99 V CB -0.801 30.360 31.823 -1.102 0.000 0.645 99 V HN 0.412 nan 8.190 nan 0.000 0.447 100 V N -1.237 118.628 119.914 -0.080 0.000 2.667 100 V HA -0.106 4.016 4.120 0.004 0.000 0.252 100 V C 2.153 178.266 176.094 0.031 0.000 1.065 100 V CA 1.396 63.712 62.300 0.025 0.000 1.083 100 V CB -1.042 30.883 31.823 0.170 0.000 0.692 100 V HN 0.428 nan 8.190 nan 0.000 0.468 101 R N 1.165 121.708 120.500 0.073 0.000 2.395 101 R HA 0.025 4.367 4.340 0.004 0.000 0.203 101 R C -0.460 175.862 176.300 0.037 0.000 1.076 101 R CA 0.723 56.860 56.100 0.061 0.000 1.059 101 R CB -0.470 29.889 30.300 0.098 0.000 0.860 101 R HN 0.621 nan 8.270 nan 0.000 0.476 102 D N -0.367 120.048 120.400 0.025 0.000 2.441 102 D HA 0.129 4.772 4.640 0.004 0.000 0.231 102 D C 0.487 176.779 176.300 -0.013 0.000 1.073 102 D CA -0.156 53.860 54.000 0.027 0.000 0.850 102 D CB 1.504 42.360 40.800 0.094 0.000 1.062 102 D HN 0.068 nan 8.370 nan 0.000 0.524 103 G N 2.174 110.965 108.800 -0.016 0.000 3.275 103 G HA2 -0.314 3.648 3.960 0.004 0.000 0.228 103 G HA3 -0.314 3.648 3.960 0.004 0.000 0.228 103 G C 0.760 175.639 174.900 -0.036 0.000 0.836 103 G CA 0.991 46.075 45.100 -0.026 0.000 0.874 103 G HN 0.539 nan 8.290 nan 0.000 0.642 104 Q N -2.377 117.393 119.800 -0.050 0.000 2.398 104 Q HA 0.343 4.686 4.340 0.004 0.000 0.238 104 Q C 1.678 177.620 176.000 -0.098 0.000 0.761 104 Q CA 0.360 56.125 55.803 -0.064 0.000 0.960 104 Q CB 0.795 29.491 28.738 -0.070 0.000 1.288 104 Q HN 0.767 nan 8.270 nan 0.000 0.503 105 G N 1.641 110.378 108.800 -0.105 0.000 2.547 105 G HA2 -0.369 3.593 3.960 0.004 0.000 0.271 105 G HA3 -0.369 3.593 3.960 0.004 0.000 0.271 105 G C 0.427 175.207 174.900 -0.200 0.000 1.209 105 G CA 0.191 45.201 45.100 -0.150 0.000 0.959 105 G HN 0.303 nan 8.290 nan 0.000 0.563 106 I N 1.605 121.933 120.570 -0.403 0.000 2.614 106 I HA 0.048 4.220 4.170 0.004 0.000 0.258 106 I C 2.652 178.534 176.117 -0.391 0.000 1.189 106 I CA 1.804 62.743 61.300 -0.602 0.000 1.462 106 I CB -0.310 36.908 38.000 -1.303 0.000 1.092 106 I HN 0.501 nan 8.210 nan 0.000 0.442 107 R N 0.325 120.636 120.500 -0.315 0.000 2.293 107 R HA -0.041 4.301 4.340 0.004 0.000 0.219 107 R C 2.243 178.586 176.300 0.071 0.000 1.091 107 R CA 0.808 56.922 56.100 0.024 0.000 1.004 107 R CB -0.489 29.844 30.300 0.056 0.000 0.865 107 R HN 0.453 nan 8.270 nan 0.000 0.469 108 A N 0.853 123.656 122.820 -0.029 0.000 1.986 108 A HA -0.156 4.166 4.320 0.004 0.000 0.220 108 A C 0.458 177.968 177.584 -0.124 0.000 1.171 108 A CA 0.823 52.763 52.037 -0.161 0.000 0.640 108 A CB -0.263 18.479 19.000 -0.431 0.000 0.811 108 A HN 0.318 nan 8.150 nan 0.000 0.451 109 W N 0.564 121.880 121.300 0.026 0.000 2.316 109 W HA 0.366 5.028 4.660 0.003 0.000 0.308 109 W C 1.303 177.909 176.519 0.145 0.000 1.106 109 W CA -0.145 57.258 57.345 0.097 0.000 1.262 109 W CB 1.098 30.628 29.460 0.117 0.000 1.233 109 W HN 0.213 nan 8.180 nan 0.000 0.447 110 V N 2.057 122.142 119.914 0.285 0.000 2.490 110 V HA -0.250 3.872 4.120 0.004 0.000 0.250 110 V C 1.932 178.140 176.094 0.190 0.000 1.061 110 V CA 2.283 64.703 62.300 0.200 0.000 1.064 110 V CB -0.932 30.962 31.823 0.117 0.000 0.670 110 V HN 0.546 nan 8.190 nan 0.000 0.461 111 A N -0.159 122.798 122.820 0.229 0.000 1.940 111 A HA -0.250 4.072 4.320 0.004 0.000 0.219 111 A C 1.923 179.566 177.584 0.099 0.000 1.176 111 A CA 2.018 54.141 52.037 0.142 0.000 0.631 111 A CB -1.227 17.897 19.000 0.206 0.000 0.814 111 A HN 0.902 nan 8.150 nan 0.000 0.446 112 W N 0.638 121.970 121.300 0.053 0.000 2.355 112 W HA -0.190 4.472 4.660 0.004 0.000 0.309 112 W C 2.367 178.861 176.519 -0.042 0.000 1.206 112 W CA 2.018 59.354 57.345 -0.016 0.000 1.284 112 W CB -0.144 29.310 29.460 -0.011 0.000 1.145 112 W HN 0.257 nan 8.180 nan 0.000 0.502 113 R N -0.026 120.537 120.500 0.105 0.000 2.091 113 R HA -0.186 4.156 4.340 0.004 0.000 0.238 113 R C 1.896 178.043 176.300 -0.256 0.000 1.136 113 R CA 1.767 57.796 56.100 -0.118 0.000 0.959 113 R CB -0.721 29.623 30.300 0.073 0.000 0.856 113 R HN 0.223 nan 8.270 nan 0.000 0.437 114 N N 0.109 118.695 118.700 -0.191 0.000 2.171 114 N HA -0.084 4.658 4.740 0.004 0.000 0.184 114 N C 1.464 176.755 175.510 -0.364 0.000 1.021 114 N CA 1.144 54.055 53.050 -0.232 0.000 0.854 114 N CB 0.051 38.429 38.487 -0.183 0.000 0.994 114 N HN 0.173 nan 8.380 nan 0.000 0.426 115 R N -1.044 119.168 120.500 -0.479 0.000 2.344 115 R HA 0.316 4.658 4.340 0.004 0.000 0.209 115 R C 1.119 177.104 176.300 -0.524 0.000 0.886 115 R CA 0.167 55.868 56.100 -0.665 0.000 1.040 115 R CB 0.119 29.684 30.300 -1.225 0.000 1.114 115 R HN 0.266 nan 8.270 nan 0.000 0.547 116 c N 0.031 118.261 118.600 -0.616 0.000 2.553 116 c HA 0.163 4.735 4.570 0.004 0.000 0.447 116 c C 1.272 174.895 174.090 -0.778 0.000 1.351 116 c CA -0.419 55.528 56.329 -0.637 0.000 2.354 116 c CB 0.023 42.049 42.510 -0.807 0.000 2.905 116 c HN 0.393 nan 8.230 nan 0.000 0.554 117 Q N 2.165 121.215 119.800 -1.249 0.000 2.283 117 Q HA -0.013 4.329 4.340 0.004 0.000 0.301 117 Q C 0.113 175.856 176.000 -0.429 0.000 1.063 117 Q CA 1.028 56.217 55.803 -1.022 0.000 0.952 117 Q CB -0.169 27.921 28.738 -1.080 0.000 1.166 117 Q HN 0.684 nan 8.270 nan 0.000 0.381 118 N N 1.475 120.034 118.700 -0.235 0.000 2.778 118 N HA -0.246 4.496 4.740 0.004 0.000 0.249 118 N C -0.887 174.562 175.510 -0.102 0.000 1.069 118 N CA 0.791 53.771 53.050 -0.117 0.000 0.831 118 N CB -0.483 37.944 38.487 -0.099 0.000 1.142 118 N HN 0.588 nan 8.380 nan 0.000 0.573 119 R N 0.459 120.889 120.500 -0.116 0.000 2.782 119 R HA 0.292 4.634 4.340 0.004 0.000 0.258 119 R C -0.507 175.796 176.300 0.005 0.000 1.055 119 R CA -0.806 55.258 56.100 -0.059 0.000 1.065 119 R CB 0.637 30.898 30.300 -0.065 0.000 1.172 119 R HN -0.030 nan 8.270 nan 0.000 0.510 120 D N 1.594 122.012 120.400 0.030 0.000 2.393 120 D HA 0.053 4.695 4.640 0.004 0.000 0.232 120 D C 0.731 177.099 176.300 0.114 0.000 1.192 120 D CA -0.266 53.767 54.000 0.055 0.000 0.882 120 D CB 1.090 41.909 40.800 0.031 0.000 1.038 120 D HN 0.366 nan 8.370 nan 0.000 0.499 121 V N 1.998 122.010 119.914 0.163 0.000 3.596 121 V HA 0.177 4.299 4.120 0.004 0.000 0.289 121 V C 1.879 178.149 176.094 0.293 0.000 1.336 121 V CA 0.006 62.498 62.300 0.320 0.000 1.137 121 V CB -0.549 31.450 31.823 0.294 0.000 0.966 121 V HN 0.310 nan 8.190 nan 0.000 0.428 122 R N 1.899 122.488 120.500 0.149 0.000 2.105 122 R HA -0.217 4.126 4.340 0.004 0.000 0.239 122 R C 2.397 178.739 176.300 0.069 0.000 1.135 122 R CA 2.020 58.184 56.100 0.107 0.000 0.967 122 R CB -0.487 29.850 30.300 0.060 0.000 0.861 122 R HN 0.863 nan 8.270 nan 0.000 0.442 123 Q N 0.064 119.850 119.800 -0.023 0.000 2.197 123 Q HA -0.235 4.107 4.340 0.004 0.000 0.207 123 Q C 1.223 177.132 176.000 -0.152 0.000 0.984 123 Q CA 1.873 57.590 55.803 -0.143 0.000 0.869 123 Q CB -0.598 27.966 28.738 -0.291 0.000 0.906 123 Q HN 0.448 nan 8.270 nan 0.000 0.426 124 Y N 0.929 121.281 120.300 0.086 0.000 2.352 124 Y HA -0.081 4.470 4.550 0.003 0.000 0.292 124 Y C 2.214 178.154 175.900 0.066 0.000 1.136 124 Y CA 1.159 59.318 58.100 0.098 0.000 1.227 124 Y CB 0.196 38.739 38.460 0.140 0.000 0.991 124 Y HN 0.265 nan 8.280 nan 0.000 0.545 125 V N -1.861 118.160 119.914 0.177 0.000 3.528 125 V HA 0.104 4.226 4.120 0.004 0.000 0.294 125 V C 0.595 176.725 176.094 0.060 0.000 1.404 125 V CA -0.401 61.964 62.300 0.109 0.000 1.065 125 V CB -0.752 31.137 31.823 0.111 0.000 0.904 125 V HN 0.313 nan 8.190 nan 0.000 0.435 126 Q N 1.881 121.708 119.800 0.044 0.000 2.263 126 Q HA 0.337 4.680 4.340 0.004 0.000 0.289 126 Q C 1.072 177.081 176.000 0.015 0.000 1.061 126 Q CA 1.035 56.851 55.803 0.022 0.000 0.927 126 Q CB 0.330 29.071 28.738 0.005 0.000 1.154 126 Q HN 1.112 nan 8.270 nan 0.000 0.378 127 G N 2.574 111.382 108.800 0.015 0.000 2.184 127 G HA2 -0.329 3.633 3.960 0.004 0.000 0.264 127 G HA3 -0.329 3.633 3.960 0.004 0.000 0.264 127 G C 0.565 175.471 174.900 0.010 0.000 0.975 127 G CA 0.196 45.302 45.100 0.010 0.000 0.642 127 G HN 0.761 nan 8.290 nan 0.000 0.536 128 c N 0.428 119.036 118.600 0.014 0.000 2.539 128 c HA 0.508 5.080 4.570 0.004 0.000 0.268 128 c C 2.416 176.512 174.090 0.010 0.000 1.395 128 c CA 0.815 57.149 56.329 0.010 0.000 1.757 128 c CB -1.002 41.514 42.510 0.010 0.000 1.851 128 c HN 2.095 nan 8.230 nan 0.000 0.545 129 G N 0.859 109.667 108.800 0.013 0.000 2.137 129 G HA2 -0.166 3.796 3.960 0.004 0.000 0.237 129 G HA3 -0.166 3.796 3.960 0.004 0.000 0.237 129 G C 0.100 175.008 174.900 0.014 0.000 1.002 129 G CA 0.569 45.676 45.100 0.012 0.000 0.702 129 G HN 0.929 nan 8.290 nan 0.000 0.515 130 V N 0.000 119.925 119.914 0.019 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556