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 1gft_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWY 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 0.000 176.562 176.600 -0.064 0.000 0.988 1 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 1 K CB 0.000 32.331 32.500 -0.281 0.000 1.064 2 V N 5.191 125.063 119.914 -0.069 0.000 2.313 2 V HA 0.408 4.528 4.120 -0.001 0.000 0.278 2 V C -0.291 175.822 176.094 0.032 0.000 1.017 2 V CA -0.607 61.721 62.300 0.047 0.000 0.823 2 V CB 0.243 32.092 31.823 0.042 0.000 1.010 2 V HN 0.574 nan 8.190 nan 0.000 0.443 3 F N 2.373 122.334 119.950 0.019 0.000 2.506 3 F HA 0.224 4.746 4.527 -0.009 0.000 0.351 3 F C 1.258 177.040 175.800 -0.030 0.000 1.136 3 F CA 0.129 58.103 58.000 -0.043 0.000 1.298 3 F CB 0.606 39.521 39.000 -0.141 0.000 1.145 3 F HN 0.463 nan 8.300 nan 0.000 0.593 4 E N 1.780 122.058 120.200 0.130 0.000 2.349 4 E HA 0.146 4.495 4.350 -0.001 0.000 0.265 4 E C 0.973 177.551 176.600 -0.038 0.000 1.064 4 E CA -0.603 55.837 56.400 0.065 0.000 0.886 4 E CB 1.120 30.839 29.700 0.031 0.000 1.036 4 E HN 0.561 nan 8.360 nan 0.000 0.413 5 R N 1.411 121.874 120.500 -0.063 0.000 2.132 5 R HA -0.230 4.109 4.340 -0.001 0.000 0.233 5 R C 1.873 178.065 176.300 -0.180 0.000 1.125 5 R CA 2.435 58.409 56.100 -0.210 0.000 0.914 5 R CB -0.532 29.779 30.300 0.017 0.000 0.845 5 R HN 0.674 nan 8.270 nan 0.000 0.431 6 c N 0.609 119.170 118.600 -0.065 0.000 2.419 6 c HA -0.036 4.533 4.570 -0.001 0.000 0.281 6 c C 2.534 176.603 174.090 -0.034 0.000 1.336 6 c CA 0.696 57.000 56.329 -0.041 0.000 1.770 6 c CB -0.926 41.577 42.510 -0.011 0.000 1.929 6 c HN 0.658 nan 8.230 nan 0.000 0.509 7 E N 0.654 120.851 120.200 -0.005 0.000 2.085 7 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 7 E C 2.052 178.693 176.600 0.068 0.000 0.994 7 E CA 1.177 57.618 56.400 0.068 0.000 0.801 7 E CB -0.170 29.607 29.700 0.129 0.000 0.743 7 E HN 0.516 nan 8.360 nan 0.000 0.453 8 L N 0.892 122.073 121.223 -0.070 0.000 2.056 8 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 8 L C 2.295 178.991 176.870 -0.290 0.000 1.078 8 L CA 2.119 56.707 54.840 -0.420 0.000 0.749 8 L CB -0.842 40.770 42.059 -0.745 0.000 0.901 8 L HN 0.161 nan 8.230 nan 0.000 0.433 9 A N -0.234 122.473 122.820 -0.189 0.000 1.892 9 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 9 A C 2.458 180.005 177.584 -0.061 0.000 1.188 9 A CA 2.126 54.109 52.037 -0.091 0.000 0.631 9 A CB -0.601 18.377 19.000 -0.036 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.447 10 R N -1.310 119.162 120.500 -0.046 0.000 2.092 10 R HA -0.061 4.279 4.340 -0.001 0.000 0.231 10 R C 2.294 178.574 176.300 -0.033 0.000 1.119 10 R CA 1.629 57.716 56.100 -0.023 0.000 0.970 10 R CB -0.628 29.669 30.300 -0.004 0.000 0.864 10 R HN 0.561 nan 8.270 nan 0.000 0.440 11 T N 1.753 116.277 114.554 -0.051 0.000 2.708 11 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 11 T C 1.908 176.543 174.700 -0.107 0.000 1.037 11 T CA 1.039 63.107 62.100 -0.054 0.000 1.146 11 T CB -0.160 68.679 68.868 -0.049 0.000 0.865 11 T HN 0.120 nan 8.240 nan 0.000 0.435 12 L N 0.636 121.762 121.223 -0.162 0.000 2.046 12 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 12 L C 2.694 179.494 176.870 -0.117 0.000 1.077 12 L CA 1.387 56.123 54.840 -0.173 0.000 0.747 12 L CB -0.447 41.508 42.059 -0.173 0.000 0.896 12 L HN 0.230 nan 8.230 nan 0.000 0.432 13 K N 0.373 120.736 120.400 -0.062 0.000 2.026 13 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 13 K C 2.260 178.845 176.600 -0.026 0.000 1.048 13 K CA 1.273 57.547 56.287 -0.023 0.000 0.929 13 K CB 0.023 32.523 32.500 0.001 0.000 0.713 13 K HN 0.182 nan 8.250 nan 0.000 0.439 14 R N 0.241 120.722 120.500 -0.031 0.000 2.152 14 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 14 R C 1.788 178.067 176.300 -0.036 0.000 1.117 14 R CA 0.897 56.983 56.100 -0.023 0.000 0.981 14 R CB -0.162 30.129 30.300 -0.015 0.000 0.870 14 R HN 0.246 nan 8.270 nan 0.000 0.451 15 L N 0.092 121.275 121.223 -0.066 0.000 2.627 15 L HA 0.174 4.513 4.340 -0.001 0.000 0.232 15 L C 0.832 177.638 176.870 -0.106 0.000 1.150 15 L CA 0.138 54.924 54.840 -0.091 0.000 0.917 15 L CB 0.193 42.178 42.059 -0.124 0.000 1.104 15 L HN 0.387 nan 8.230 nan 0.000 0.445 16 G N -0.367 108.396 108.800 -0.062 0.000 2.176 16 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.252 16 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.252 16 G C 0.820 175.712 174.900 -0.014 0.000 1.024 16 G CA 0.242 45.331 45.100 -0.018 0.000 0.755 16 G HN 0.177 nan 8.290 nan 0.000 0.507 17 M N -0.045 119.500 119.600 -0.092 0.000 2.476 17 M HA 0.121 4.600 4.480 -0.001 0.000 0.262 17 M C 0.899 177.324 176.300 0.208 0.000 1.111 17 M CA 0.284 55.503 55.300 -0.134 0.000 1.127 17 M CB -0.447 31.818 32.600 -0.559 0.000 1.376 17 M HN 0.255 nan 8.290 nan 0.000 0.465 18 D N 1.240 121.737 120.400 0.162 0.000 2.349 18 D HA 0.289 4.928 4.640 -0.001 0.000 0.266 18 D C 1.120 177.538 176.300 0.196 0.000 1.293 18 D CA 1.159 55.278 54.000 0.198 0.000 0.926 18 D CB 0.035 40.905 40.800 0.117 0.000 1.090 18 D HN 0.569 nan 8.370 nan 0.000 0.502 19 G N 3.680 112.614 108.800 0.222 0.000 2.143 19 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.248 19 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.248 19 G C 0.211 175.196 174.900 0.142 0.000 0.991 19 G CA 0.154 45.336 45.100 0.137 0.000 0.689 19 G HN 0.602 nan 8.290 nan 0.000 0.522 20 Y N 2.187 122.596 120.300 0.182 0.000 2.650 20 Y HA 0.373 4.925 4.550 0.003 0.000 0.331 20 Y C 1.439 177.413 175.900 0.122 0.000 1.165 20 Y CA 0.131 58.328 58.100 0.160 0.000 1.473 20 Y CB 0.371 38.965 38.460 0.224 0.000 1.224 20 Y HN 0.345 nan 8.280 nan 0.000 0.533 21 R N 4.163 124.342 120.500 -0.536 0.000 3.516 21 R HA -0.213 4.126 4.340 -0.001 0.000 0.271 21 R C 1.048 177.254 176.300 -0.157 0.000 1.098 21 R CA 0.972 56.861 56.100 -0.350 0.000 0.732 21 R CB -2.274 27.822 30.300 -0.339 0.000 1.152 21 R HN 1.455 nan 8.270 nan 0.000 0.455 22 G N -0.688 108.051 108.800 -0.101 0.000 2.162 22 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.260 22 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.260 22 G C 0.288 175.147 174.900 -0.069 0.000 0.976 22 G CA 0.319 45.380 45.100 -0.065 0.000 0.655 22 G HN 0.423 nan 8.290 nan 0.000 0.533 23 I N 2.686 123.213 120.570 -0.071 0.000 2.312 23 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 23 I C 1.291 177.371 176.117 -0.062 0.000 1.031 23 I CA -0.069 61.106 61.300 -0.209 0.000 1.293 23 I CB 1.264 38.910 38.000 -0.591 0.000 1.403 23 I HN 0.338 nan 8.210 nan 0.000 0.484 24 S N 5.566 121.236 115.700 -0.051 0.000 2.589 24 S HA 0.116 4.585 4.470 -0.001 0.000 0.265 24 S C 0.976 175.657 174.600 0.134 0.000 1.342 24 S CA -0.590 57.647 58.200 0.062 0.000 1.005 24 S CB 1.094 64.329 63.200 0.058 0.000 0.909 24 S HN 0.566 nan 8.310 nan 0.000 0.555 25 L N 1.996 123.350 121.223 0.217 0.000 2.046 25 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 25 L C 2.795 179.804 176.870 0.231 0.000 1.077 25 L CA 2.277 57.289 54.840 0.286 0.000 0.747 25 L CB -1.625 40.540 42.059 0.177 0.000 0.896 25 L HN 0.984 nan 8.230 nan 0.000 0.432 26 A N -0.777 122.145 122.820 0.170 0.000 1.940 26 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 26 A C 2.153 179.817 177.584 0.134 0.000 1.176 26 A CA 1.998 54.145 52.037 0.184 0.000 0.631 26 A CB -0.683 18.427 19.000 0.183 0.000 0.814 26 A HN 0.591 nan 8.150 nan 0.000 0.446 27 N N -1.210 117.546 118.700 0.093 0.000 2.142 27 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 27 N C 1.685 177.213 175.510 0.030 0.000 1.023 27 N CA 1.419 54.521 53.050 0.087 0.000 0.852 27 N CB -0.348 38.135 38.487 -0.007 0.000 0.998 27 N HN 0.781 nan 8.380 nan 0.000 0.424 28 W N 1.321 122.629 121.300 0.013 0.000 2.358 28 W HA -0.028 4.637 4.660 0.009 0.000 0.303 28 W C 2.467 179.002 176.519 0.028 0.000 1.208 28 W CA 0.182 57.510 57.345 -0.030 0.000 1.274 28 W CB -0.128 29.314 29.460 -0.030 0.000 1.138 28 W HN 0.010 nan 8.180 nan 0.000 0.515 29 M N -0.751 118.994 119.600 0.241 0.000 2.086 29 M HA -0.211 4.269 4.480 -0.001 0.000 0.261 29 M C 2.237 178.492 176.300 -0.075 0.000 1.067 29 M CA 1.319 56.702 55.300 0.139 0.000 1.116 29 M CB -1.984 30.718 32.600 0.169 0.000 1.348 29 M HN 0.209 nan 8.290 nan 0.000 0.407 30 c N 0.676 119.032 118.600 -0.405 0.000 2.429 30 c HA -0.165 4.404 4.570 -0.001 0.000 0.277 30 c C 2.835 176.866 174.090 -0.098 0.000 1.262 30 c CA 0.965 56.868 56.329 -0.710 0.000 1.733 30 c CB -1.273 40.913 42.510 -0.540 0.000 2.010 30 c HN 0.538 nan 8.230 nan 0.000 0.483 31 L N 2.220 123.491 121.223 0.079 0.000 1.976 31 L HA 0.052 4.391 4.340 -0.001 0.000 0.209 31 L C 2.668 179.589 176.870 0.085 0.000 1.071 31 L CA 2.829 57.741 54.840 0.120 0.000 0.746 31 L CB -1.135 40.919 42.059 -0.009 0.000 0.890 31 L HN 0.331 nan 8.230 nan 0.000 0.432 32 A N -0.573 122.331 122.820 0.141 0.000 1.940 32 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 32 A C 2.317 179.849 177.584 -0.087 0.000 1.176 32 A CA 2.024 54.094 52.037 0.054 0.000 0.631 32 A CB -0.678 18.341 19.000 0.031 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.446 33 K N -0.692 119.588 120.400 -0.200 0.000 2.002 33 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 33 K C 1.564 177.789 176.600 -0.625 0.000 1.048 33 K CA 1.995 57.857 56.287 -0.708 0.000 0.930 33 K CB -0.665 31.458 32.500 -0.629 0.000 0.714 33 K HN 0.635 nan 8.250 nan 0.000 0.438 34 W N 1.025 122.249 121.300 -0.126 0.000 2.584 34 W HA 0.040 4.700 4.660 0.000 0.000 0.264 34 W C 2.063 178.566 176.519 -0.027 0.000 1.264 34 W CA 0.195 57.500 57.345 -0.067 0.000 1.306 34 W CB 0.256 29.686 29.460 -0.049 0.000 1.110 34 W HN 0.124 nan 8.180 nan 0.000 0.606 35 E N -0.340 119.944 120.200 0.140 0.000 2.051 35 E HA -0.108 4.241 4.350 -0.001 0.000 0.189 35 E C 1.981 178.622 176.600 0.069 0.000 0.979 35 E CA 1.834 58.316 56.400 0.136 0.000 0.803 35 E CB -0.450 29.323 29.700 0.122 0.000 0.761 35 E HN 0.303 nan 8.360 nan 0.000 0.451 36 S N -2.467 113.219 115.700 -0.024 0.000 2.817 36 S HA 0.324 4.793 4.470 -0.001 0.000 0.262 36 S C 1.274 175.805 174.600 -0.114 0.000 1.051 36 S CA 0.490 58.666 58.200 -0.039 0.000 1.185 36 S CB 1.047 64.235 63.200 -0.020 0.000 1.152 36 S HN 0.252 nan 8.310 nan 0.000 0.653 37 G N 1.406 110.039 108.800 -0.279 0.000 2.176 37 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.252 37 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.252 37 G C 0.302 175.023 174.900 -0.298 0.000 1.024 37 G CA 0.105 44.952 45.100 -0.422 0.000 0.755 37 G HN 1.007 nan 8.290 nan 0.000 0.507 38 Y N -3.041 117.214 120.300 -0.076 0.000 4.490 38 Y HA -0.265 4.285 4.550 -0.001 0.000 0.233 38 Y C 1.052 176.985 175.900 0.054 0.000 1.101 38 Y CA 0.470 58.545 58.100 -0.041 0.000 2.010 38 Y CB -1.753 36.719 38.460 0.020 0.000 1.622 38 Y HN 0.615 nan 8.280 nan 0.000 0.675 39 N N 1.459 120.229 118.700 0.117 0.000 2.439 39 N HA 0.178 4.917 4.740 -0.001 0.000 0.249 39 N C 0.887 176.444 175.510 0.077 0.000 1.003 39 N CA 0.429 53.537 53.050 0.098 0.000 0.942 39 N CB 1.219 39.733 38.487 0.046 0.000 1.115 39 N HN 0.215 nan 8.380 nan 0.000 0.505 40 T N 1.252 115.872 114.554 0.109 0.000 2.962 40 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 40 T C 1.295 176.041 174.700 0.077 0.000 1.088 40 T CA 0.953 63.104 62.100 0.085 0.000 1.127 40 T CB -0.079 68.859 68.868 0.117 0.000 0.883 40 T HN 0.482 nan 8.240 nan 0.000 0.493 41 R N 1.148 121.688 120.500 0.066 0.000 2.297 41 R HA 0.448 4.787 4.340 -0.001 0.000 0.197 41 R C 1.110 177.452 176.300 0.069 0.000 0.943 41 R CA 0.186 56.327 56.100 0.068 0.000 1.038 41 R CB -0.150 30.178 30.300 0.047 0.000 0.957 41 R HN 0.474 nan 8.270 nan 0.000 0.484 42 A N 1.976 124.832 122.820 0.061 0.000 2.567 42 A HA 0.115 4.434 4.320 -0.001 0.000 0.240 42 A C 0.390 178.002 177.584 0.047 0.000 1.053 42 A CA 0.562 52.629 52.037 0.050 0.000 0.755 42 A CB 0.067 19.093 19.000 0.044 0.000 0.978 42 A HN 0.299 nan 8.150 nan 0.000 0.507 43 T N -0.080 114.482 114.554 0.014 0.000 2.933 43 T HA 0.602 4.951 4.350 -0.001 0.000 0.305 43 T C -0.945 173.735 174.700 -0.033 0.000 1.092 43 T CA -0.870 61.193 62.100 -0.061 0.000 1.008 43 T CB 1.538 70.353 68.868 -0.088 0.000 1.102 43 T HN 0.679 nan 8.240 nan 0.000 0.469 44 N N 0.940 119.605 118.700 -0.058 0.000 2.480 44 N HA 0.362 5.101 4.740 -0.001 0.000 0.289 44 N C -1.825 173.697 175.510 0.020 0.000 1.073 44 N CA -0.698 52.357 53.050 0.009 0.000 0.885 44 N CB 1.329 39.835 38.487 0.033 0.000 1.421 44 N HN 0.811 nan 8.380 nan 0.000 0.503 45 Y N 3.165 123.428 120.300 -0.062 0.000 2.316 45 Y HA 0.431 4.980 4.550 -0.002 0.000 0.331 45 Y C -0.518 175.370 175.900 -0.020 0.000 1.083 45 Y CA -0.517 57.552 58.100 -0.053 0.000 1.206 45 Y CB 0.727 39.164 38.460 -0.038 0.000 1.195 45 Y HN 0.462 nan 8.280 nan 0.000 0.497 46 N N 5.797 124.087 118.700 -0.683 0.000 2.546 46 N HA 0.211 4.950 4.740 -0.001 0.000 0.238 46 N C 0.335 175.333 175.510 -0.853 0.000 0.984 46 N CA 0.228 52.959 53.050 -0.532 0.000 0.935 46 N CB 1.776 40.096 38.487 -0.279 0.000 1.122 46 N HN 0.894 nan 8.380 nan 0.000 0.510 47 A N 2.259 124.694 122.820 -0.642 0.000 1.972 47 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 47 A C 2.079 179.541 177.584 -0.203 0.000 1.169 47 A CA 1.876 53.684 52.037 -0.382 0.000 0.635 47 A CB -0.665 18.298 19.000 -0.060 0.000 0.810 47 A HN 0.625 nan 8.150 nan 0.000 0.446 48 G N 0.591 109.286 108.800 -0.175 0.000 2.446 48 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 48 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 48 G C 0.988 175.829 174.900 -0.098 0.000 1.168 48 G CA 1.504 46.541 45.100 -0.105 0.000 0.771 48 G HN 0.716 nan 8.290 nan 0.000 0.551 49 D N -2.024 118.294 120.400 -0.136 0.000 2.503 49 D HA 0.107 4.746 4.640 -0.001 0.000 0.218 49 D C 1.075 177.317 176.300 -0.097 0.000 1.183 49 D CA -0.542 53.396 54.000 -0.103 0.000 0.827 49 D CB -0.199 40.542 40.800 -0.099 0.000 1.034 49 D HN 0.305 nan 8.370 nan 0.000 0.510 50 R N -0.232 120.179 120.500 -0.148 0.000 3.875 50 R HA -0.150 4.189 4.340 -0.001 0.000 0.321 50 R C -0.091 176.246 176.300 0.060 0.000 1.196 50 R CA 0.992 57.088 56.100 -0.007 0.000 0.868 50 R CB -2.746 27.621 30.300 0.111 0.000 1.333 50 R HN 0.501 nan 8.270 nan 0.000 0.522 51 S N -1.137 114.517 115.700 -0.076 0.000 2.730 51 S HA 0.732 5.201 4.470 -0.001 0.000 0.284 51 S C 0.187 174.808 174.600 0.035 0.000 1.153 51 S CA -0.557 57.652 58.200 0.015 0.000 0.995 51 S CB 2.551 65.733 63.200 -0.030 0.000 1.058 51 S HN 0.096 nan 8.310 nan 0.000 0.552 52 T N 1.278 115.887 114.554 0.091 0.000 2.912 52 T HA 0.445 4.794 4.350 -0.001 0.000 0.299 52 T C -1.740 172.888 174.700 -0.120 0.000 1.052 52 T CA -0.730 61.337 62.100 -0.055 0.000 0.996 52 T CB 1.409 70.146 68.868 -0.219 0.000 1.070 52 T HN 0.614 nan 8.240 nan 0.000 0.465 53 D N 1.860 122.180 120.400 -0.133 0.000 2.225 53 D HA 0.342 4.982 4.640 -0.001 0.000 0.248 53 D C -0.839 175.388 176.300 -0.121 0.000 1.096 53 D CA 0.073 54.088 54.000 0.024 0.000 0.863 53 D CB 1.045 41.906 40.800 0.102 0.000 1.156 53 D HN 0.426 nan 8.370 nan 0.000 0.450 54 Y N 0.422 120.833 120.300 0.185 0.000 2.393 54 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 54 Y C 1.235 177.224 175.900 0.149 0.000 0.988 54 Y CA -0.265 57.927 58.100 0.153 0.000 1.078 54 Y CB 2.039 40.585 38.460 0.142 0.000 1.203 54 Y HN 0.648 nan 8.280 nan 0.000 0.453 55 G N 2.134 111.087 108.800 0.255 0.000 2.645 55 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.239 55 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.239 55 G C 0.738 175.675 174.900 0.061 0.000 1.331 55 G CA 0.067 45.258 45.100 0.151 0.000 0.890 55 G HN 0.848 nan 8.290 nan 0.000 0.572 56 I N -0.487 120.040 120.570 -0.073 0.000 2.335 56 I HA -0.013 4.156 4.170 -0.001 0.000 0.251 56 I C 2.098 178.011 176.117 -0.339 0.000 1.129 56 I CA 1.889 63.029 61.300 -0.267 0.000 1.402 56 I CB -0.149 37.564 38.000 -0.478 0.000 1.069 56 I HN 0.408 nan 8.210 nan 0.000 0.424 57 F N 0.020 120.000 119.950 0.051 0.000 2.695 57 F HA 0.183 4.708 4.527 -0.004 0.000 0.303 57 F C 0.593 176.519 175.800 0.211 0.000 1.091 57 F CA -0.435 57.574 58.000 0.015 0.000 1.300 57 F CB 0.288 39.287 39.000 -0.001 0.000 1.071 57 F HN -0.043 nan 8.300 nan 0.000 0.578 58 Q N 1.334 121.343 119.800 0.349 0.000 2.453 58 Q HA -0.195 4.144 4.340 -0.001 0.000 0.330 58 Q C -0.376 175.904 176.000 0.468 0.000 1.417 58 Q CA 0.623 56.636 55.803 0.350 0.000 0.902 58 Q CB -1.856 27.060 28.738 0.297 0.000 1.154 58 Q HN 0.512 nan 8.270 nan 0.000 0.395 59 I N 1.187 122.036 120.570 0.465 0.000 2.441 59 I HA 0.082 4.251 4.170 -0.001 0.000 0.287 59 I C 1.223 177.609 176.117 0.448 0.000 1.049 59 I CA -0.030 61.527 61.300 0.429 0.000 1.381 59 I CB 0.631 38.849 38.000 0.363 0.000 1.409 59 I HN 0.153 nan 8.210 nan 0.000 0.523 60 N N 3.959 122.947 118.700 0.480 0.000 2.472 60 N HA 0.015 4.754 4.740 -0.001 0.000 0.277 60 N C 1.065 176.818 175.510 0.406 0.000 1.081 60 N CA -0.086 53.222 53.050 0.430 0.000 0.973 60 N CB 1.361 40.063 38.487 0.358 0.000 1.105 60 N HN 0.708 nan 8.380 nan 0.000 0.470 61 S N 3.532 119.426 115.700 0.323 0.000 2.469 61 S HA -0.174 4.295 4.470 -0.001 0.000 0.238 61 S C 1.773 176.383 174.600 0.018 0.000 0.998 61 S CA 0.617 58.950 58.200 0.221 0.000 0.957 61 S CB -0.067 63.314 63.200 0.302 0.000 0.764 61 S HN 0.714 nan 8.310 nan 0.000 0.514 62 R N 0.177 120.619 120.500 -0.097 0.000 2.096 62 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 62 R C 1.122 177.028 176.300 -0.657 0.000 1.127 62 R CA 1.865 57.700 56.100 -0.442 0.000 0.968 62 R CB -0.223 29.669 30.300 -0.680 0.000 0.861 62 R HN 0.625 nan 8.270 nan 0.000 0.440 63 Y N -4.019 116.109 120.300 -0.287 0.000 2.572 63 Y HA 0.188 4.736 4.550 -0.003 0.000 0.274 63 Y C 1.091 176.580 175.900 -0.684 0.000 1.135 63 Y CA -0.549 57.176 58.100 -0.625 0.000 1.230 63 Y CB -0.018 37.779 38.460 -1.105 0.000 1.293 63 Y HN 0.007 nan 8.280 nan 0.000 0.501 64 W N 0.088 121.472 121.300 0.139 0.000 2.762 64 W HA 0.306 4.965 4.660 -0.002 0.000 0.265 64 W C 0.503 177.038 176.519 0.027 0.000 1.263 64 W CA 0.064 57.452 57.345 0.073 0.000 1.411 64 W CB 0.340 29.854 29.460 0.091 0.000 1.065 64 W HN 0.019 nan 8.180 nan 0.000 0.609 65 c N -0.815 117.903 118.600 0.197 0.000 3.171 65 c HA 0.647 5.216 4.570 -0.001 0.000 0.308 65 c C -0.725 173.373 174.090 0.015 0.000 1.334 65 c CA -1.376 55.004 56.329 0.085 0.000 1.473 65 c CB 1.019 43.569 42.510 0.067 0.000 1.866 65 c HN 0.138 nan 8.230 nan 0.000 0.465 66 N N 0.957 119.641 118.700 -0.026 0.000 2.425 66 N HA 0.503 5.243 4.740 -0.001 0.000 0.268 66 N C 0.024 175.503 175.510 -0.052 0.000 0.991 66 N CA -0.077 52.954 53.050 -0.031 0.000 0.931 66 N CB 1.068 39.539 38.487 -0.027 0.000 1.130 66 N HN 0.858 nan 8.380 nan 0.000 0.493 67 D N 2.056 122.446 120.400 -0.016 0.000 2.500 67 D HA 0.207 4.846 4.640 -0.001 0.000 0.217 67 D C 1.232 177.549 176.300 0.028 0.000 1.159 67 D CA 0.270 54.269 54.000 -0.001 0.000 0.828 67 D CB -0.280 40.569 40.800 0.082 0.000 1.039 67 D HN 0.669 nan 8.370 nan 0.000 0.512 68 G N 2.482 111.292 108.800 0.016 0.000 2.674 68 G HA2 -0.522 3.438 3.960 -0.001 0.000 0.236 68 G HA3 -0.522 3.438 3.960 -0.001 0.000 0.236 68 G C 1.238 176.153 174.900 0.025 0.000 1.178 68 G CA 1.003 46.112 45.100 0.015 0.000 0.721 68 G HN 0.608 nan 8.290 nan 0.000 0.515 69 K N 0.471 120.898 120.400 0.046 0.000 2.365 69 K HA 0.182 4.501 4.320 -0.001 0.000 0.199 69 K C 0.444 177.082 176.600 0.062 0.000 1.045 69 K CA 1.284 57.602 56.287 0.051 0.000 0.962 69 K CB -0.167 32.368 32.500 0.058 0.000 0.759 69 K HN 0.340 nan 8.250 nan 0.000 0.469 70 T N 4.388 118.979 114.554 0.062 0.000 2.752 70 T HA 0.179 4.528 4.350 -0.001 0.000 0.295 70 T C -2.516 172.187 174.700 0.004 0.000 0.923 70 T CA -1.322 60.803 62.100 0.043 0.000 1.112 70 T CB 1.002 69.888 68.868 0.029 0.000 0.884 70 T HN 0.060 nan 8.240 nan 0.000 0.525 71 P HA 0.151 nan 4.420 nan 0.000 0.257 71 P C 1.098 178.375 177.300 -0.037 0.000 1.189 71 P CA 0.693 63.785 63.100 -0.013 0.000 0.780 71 P CB -0.104 31.590 31.700 -0.009 0.000 0.772 72 G N 2.848 111.626 108.800 -0.036 0.000 2.200 72 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.267 72 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.267 72 G C 0.697 175.550 174.900 -0.078 0.000 0.993 72 G CA 0.179 45.250 45.100 -0.049 0.000 0.701 72 G HN 0.817 nan 8.290 nan 0.000 0.524 73 A N -1.282 121.480 122.820 -0.098 0.000 2.297 73 A HA 0.670 4.989 4.320 -0.001 0.000 0.279 73 A C 1.172 178.674 177.584 -0.136 0.000 1.219 73 A CA 1.099 53.043 52.037 -0.155 0.000 0.827 73 A CB 0.096 19.004 19.000 -0.153 0.000 1.129 73 A HN 1.982 nan 8.150 nan 0.000 0.511 74 V N -3.170 116.640 119.914 -0.172 0.000 3.164 74 V HA 0.810 4.929 4.120 -0.001 0.000 0.313 74 V C -0.486 175.517 176.094 -0.151 0.000 1.188 74 V CA -0.574 61.639 62.300 -0.145 0.000 1.058 74 V CB 2.051 33.793 31.823 -0.135 0.000 1.110 74 V HN 0.908 nan 8.190 nan 0.000 0.453 75 N N 0.138 118.731 118.700 -0.178 0.000 2.726 75 N HA 0.540 5.279 4.740 -0.001 0.000 0.253 75 N C 0.439 175.758 175.510 -0.319 0.000 1.530 75 N CA 0.245 53.188 53.050 -0.178 0.000 0.772 75 N CB 1.075 39.471 38.487 -0.153 0.000 1.220 75 N HN 1.048 nan 8.380 nan 0.000 0.508 76 A N 0.338 123.036 122.820 -0.203 0.000 2.019 76 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 76 A C 1.879 179.497 177.584 0.058 0.000 1.164 76 A CA 1.189 53.152 52.037 -0.124 0.000 0.644 76 A CB -0.455 18.484 19.000 -0.100 0.000 0.805 76 A HN 0.652 nan 8.150 nan 0.000 0.449 77 c N -1.987 116.715 118.600 0.169 0.000 2.562 77 c HA 0.212 4.781 4.570 -0.001 0.000 0.266 77 c C 0.648 174.867 174.090 0.216 0.000 1.382 77 c CA 0.163 56.630 56.329 0.229 0.000 1.742 77 c CB -1.834 40.816 42.510 0.233 0.000 1.812 77 c HN 0.796 nan 8.230 nan 0.000 0.559 78 H N -0.781 118.346 119.070 0.095 0.000 2.677 78 H HA -0.133 4.421 4.556 -0.003 0.000 0.321 78 H C -0.482 174.873 175.328 0.045 0.000 1.171 78 H CA 0.574 56.655 56.048 0.056 0.000 1.139 78 H CB -1.603 28.187 29.762 0.047 0.000 1.515 78 H HN 0.457 nan 8.280 nan 0.000 0.423 79 L N -0.498 120.783 121.223 0.097 0.000 2.415 79 L HA 0.440 4.779 4.340 -0.001 0.000 0.256 79 L C 0.222 177.101 176.870 0.015 0.000 1.010 79 L CA -0.987 53.890 54.840 0.062 0.000 0.826 79 L CB 2.192 44.289 42.059 0.064 0.000 1.405 79 L HN 0.217 nan 8.230 nan 0.000 0.410 80 S N -0.387 115.308 115.700 -0.008 0.000 2.548 80 S HA 0.073 4.542 4.470 -0.001 0.000 0.277 80 S C 1.069 175.600 174.600 -0.115 0.000 1.315 80 S CA -0.658 57.510 58.200 -0.053 0.000 1.050 80 S CB 0.907 64.081 63.200 -0.042 0.000 0.918 80 S HN 0.705 nan 8.310 nan 0.000 0.497 81 c N 3.743 122.201 118.600 -0.237 0.000 2.409 81 c HA -0.033 4.536 4.570 -0.001 0.000 0.288 81 c C 3.000 176.825 174.090 -0.441 0.000 1.395 81 c CA 0.998 57.024 56.329 -0.505 0.000 1.792 81 c CB -2.008 39.807 42.510 -1.158 0.000 1.847 81 c HN 1.006 nan 8.230 nan 0.000 0.534 82 S N 1.286 116.841 115.700 -0.243 0.000 2.370 82 S HA -0.154 4.315 4.470 -0.001 0.000 0.226 82 S C 2.067 176.640 174.600 -0.046 0.000 1.033 82 S CA 1.593 59.729 58.200 -0.106 0.000 1.011 82 S CB -0.297 62.870 63.200 -0.055 0.000 0.852 82 S HN 0.642 nan 8.310 nan 0.000 0.457 83 A N 1.080 123.877 122.820 -0.040 0.000 2.076 83 A HA 0.083 4.402 4.320 -0.001 0.000 0.220 83 A C 1.923 179.522 177.584 0.024 0.000 1.160 83 A CA 1.223 53.260 52.037 0.000 0.000 0.653 83 A CB -0.636 18.369 19.000 0.008 0.000 0.801 83 A HN 0.633 nan 8.150 nan 0.000 0.455 84 L N -1.132 120.105 121.223 0.023 0.000 2.591 84 L HA 0.176 4.515 4.340 -0.001 0.000 0.228 84 L C 1.039 177.978 176.870 0.115 0.000 1.133 84 L CA 0.076 54.969 54.840 0.088 0.000 0.880 84 L CB -0.111 42.032 42.059 0.139 0.000 1.033 84 L HN 0.308 nan 8.230 nan 0.000 0.450 85 L N -0.781 120.496 121.223 0.089 0.000 2.959 85 L HA 0.222 4.561 4.340 -0.001 0.000 0.259 85 L C 0.519 177.429 176.870 0.067 0.000 1.185 85 L CA -0.105 54.797 54.840 0.104 0.000 0.998 85 L CB 0.342 42.478 42.059 0.129 0.000 1.337 85 L HN 0.288 nan 8.230 nan 0.000 0.555 86 Q N 0.010 119.842 119.800 0.054 0.000 2.368 86 Q HA 0.023 4.362 4.340 -0.001 0.000 0.237 86 Q C 0.177 176.205 176.000 0.046 0.000 0.987 86 Q CA -0.394 55.433 55.803 0.040 0.000 0.896 86 Q CB 1.352 30.110 28.738 0.033 0.000 1.241 86 Q HN 0.008 nan 8.270 nan 0.000 0.485 87 D N 0.343 120.757 120.400 0.024 0.000 2.144 87 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 87 D C 0.222 176.556 176.300 0.056 0.000 0.978 87 D CA 0.960 54.964 54.000 0.007 0.000 0.833 87 D CB 0.068 40.840 40.800 -0.047 0.000 0.961 87 D HN 0.355 nan 8.370 nan 0.000 0.470 88 N N 1.228 119.956 118.700 0.047 0.000 2.420 88 N HA -0.001 4.738 4.740 -0.001 0.000 0.262 88 N C 0.861 176.413 175.510 0.071 0.000 1.144 88 N CA -0.071 53.017 53.050 0.064 0.000 0.952 88 N CB 0.648 39.155 38.487 0.032 0.000 1.081 88 N HN 0.170 nan 8.380 nan 0.000 0.480 89 I N 1.503 122.127 120.570 0.090 0.000 3.749 89 I HA 0.154 4.323 4.170 -0.001 0.000 0.314 89 I C 1.541 177.662 176.117 0.005 0.000 1.267 89 I CA -0.238 61.081 61.300 0.032 0.000 1.169 89 I CB -0.047 37.922 38.000 -0.050 0.000 1.009 89 I HN 0.322 nan 8.210 nan 0.000 0.444 90 A N 2.034 124.857 122.820 0.005 0.000 1.883 90 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 90 A C 1.960 179.537 177.584 -0.012 0.000 1.186 90 A CA 2.281 54.309 52.037 -0.016 0.000 0.624 90 A CB -0.619 18.374 19.000 -0.011 0.000 0.822 90 A HN 0.507 nan 8.150 nan 0.000 0.444 91 D N -0.126 120.281 120.400 0.011 0.000 2.144 91 D HA -0.040 4.600 4.640 -0.001 0.000 0.199 91 D C 2.231 178.556 176.300 0.041 0.000 0.984 91 D CA 1.455 55.468 54.000 0.021 0.000 0.834 91 D CB -0.418 40.400 40.800 0.030 0.000 0.955 91 D HN 0.443 nan 8.370 nan 0.000 0.465 92 A N 0.685 123.545 122.820 0.067 0.000 1.933 92 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 92 A C 2.542 180.220 177.584 0.157 0.000 1.175 92 A CA 0.973 53.100 52.037 0.150 0.000 0.628 92 A CB -0.673 18.418 19.000 0.152 0.000 0.814 92 A HN 0.134 nan 8.150 nan 0.000 0.444 93 V N -0.209 119.743 119.914 0.062 0.000 2.358 93 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 93 V C 3.057 179.015 176.094 -0.227 0.000 1.047 93 V CA 1.880 64.113 62.300 -0.112 0.000 1.035 93 V CB -1.071 30.650 31.823 -0.170 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.300 121.440 122.820 -0.133 0.000 1.933 94 A HA -0.297 4.023 4.320 -0.001 0.000 0.218 94 A C 2.402 179.932 177.584 -0.091 0.000 1.175 94 A CA 2.153 54.115 52.037 -0.125 0.000 0.628 94 A CB -1.136 17.833 19.000 -0.051 0.000 0.814 94 A HN 0.616 nan 8.150 nan 0.000 0.444 95 c N -0.930 117.650 118.600 -0.034 0.000 2.457 95 c HA 0.223 4.792 4.570 -0.001 0.000 0.278 95 c C 3.152 177.188 174.090 -0.089 0.000 1.309 95 c CA 0.944 57.273 56.329 0.001 0.000 1.735 95 c CB -1.283 41.274 42.510 0.078 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.403 123.139 122.820 -0.140 0.000 1.933 96 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 96 A C 2.211 179.704 177.584 -0.152 0.000 1.175 96 A CA 1.814 53.724 52.037 -0.211 0.000 0.628 96 A CB -0.560 17.950 19.000 -0.816 0.000 0.814 96 A HN 0.753 nan 8.150 nan 0.000 0.444 97 K N -0.916 119.306 120.400 -0.297 0.000 2.057 97 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 97 K C 2.332 178.937 176.600 0.008 0.000 1.049 97 K CA 1.550 57.661 56.287 -0.294 0.000 0.931 97 K CB -0.152 31.930 32.500 -0.696 0.000 0.714 97 K HN 0.361 nan 8.250 nan 0.000 0.440 98 R N 1.329 121.813 120.500 -0.026 0.000 2.091 98 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 98 R C 1.850 178.132 176.300 -0.030 0.000 1.136 98 R CA 1.396 57.526 56.100 0.050 0.000 0.959 98 R CB -0.743 29.619 30.300 0.103 0.000 0.856 98 R HN -0.028 nan 8.270 nan 0.000 0.437 99 V N 0.642 120.375 119.914 -0.302 0.000 2.295 99 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 99 V C 2.287 178.224 176.094 -0.263 0.000 1.049 99 V CA 1.852 63.726 62.300 -0.711 0.000 1.024 99 V CB -0.614 30.573 31.823 -1.061 0.000 0.648 99 V HN 0.478 nan 8.190 nan 0.000 0.447 100 V N -1.404 118.498 119.914 -0.020 0.000 3.141 100 V HA -0.043 4.077 4.120 -0.001 0.000 0.265 100 V C 2.180 178.319 176.094 0.075 0.000 1.126 100 V CA 1.282 63.620 62.300 0.064 0.000 1.141 100 V CB -0.995 30.944 31.823 0.192 0.000 0.743 100 V HN 0.427 nan 8.190 nan 0.000 0.492 101 R N 0.474 121.040 120.500 0.110 0.000 2.280 101 R HA 0.068 4.407 4.340 -0.001 0.000 0.207 101 R C 0.181 176.516 176.300 0.058 0.000 1.043 101 R CA 0.518 56.675 56.100 0.095 0.000 1.006 101 R CB -0.193 30.186 30.300 0.131 0.000 0.885 101 R HN 0.543 nan 8.270 nan 0.000 0.467 102 D N -0.019 120.414 120.400 0.056 0.000 2.344 102 D HA 0.077 4.716 4.640 -0.001 0.000 0.244 102 D C -1.456 174.848 176.300 0.008 0.000 1.134 102 D CA -1.991 52.041 54.000 0.052 0.000 0.930 102 D CB 0.732 41.593 40.800 0.102 0.000 1.175 102 D HN -0.262 nan 8.370 nan 0.000 0.437 103 P HA -0.249 nan 4.420 nan 0.000 0.222 103 P C 1.037 178.322 177.300 -0.025 0.000 1.159 103 P CA 1.750 64.842 63.100 -0.012 0.000 0.920 103 P CB 0.198 31.892 31.700 -0.010 0.000 0.793 104 Q N -1.463 118.319 119.800 -0.029 0.000 2.226 104 Q HA -0.012 4.327 4.340 -0.001 0.000 0.204 104 Q C 1.485 177.438 176.000 -0.078 0.000 0.975 104 Q CA 0.965 56.745 55.803 -0.040 0.000 0.866 104 Q CB -0.525 28.191 28.738 -0.037 0.000 0.915 104 Q HN 0.308 nan 8.270 nan 0.000 0.440 105 G N 1.345 110.093 108.800 -0.087 0.000 2.550 105 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.277 105 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.277 105 G C 0.454 175.252 174.900 -0.170 0.000 1.190 105 G CA 0.127 45.150 45.100 -0.128 0.000 0.971 105 G HN 0.401 nan 8.290 nan 0.000 0.559 106 I N 1.505 121.874 120.570 -0.336 0.000 3.176 106 I HA 0.075 4.244 4.170 -0.001 0.000 0.275 106 I C 2.595 178.565 176.117 -0.244 0.000 1.298 106 I CA 0.884 61.950 61.300 -0.391 0.000 1.445 106 I CB -0.192 37.147 38.000 -1.101 0.000 1.075 106 I HN 0.467 nan 8.210 nan 0.000 0.482 107 R N 0.359 120.750 120.500 -0.182 0.000 2.328 107 R HA -0.033 4.306 4.340 -0.001 0.000 0.207 107 R C 2.250 178.620 176.300 0.118 0.000 1.056 107 R CA 0.839 56.995 56.100 0.093 0.000 1.016 107 R CB -0.222 30.136 30.300 0.096 0.000 0.872 107 R HN 0.398 nan 8.270 nan 0.000 0.471 108 A N 0.655 123.464 122.820 -0.019 0.000 1.978 108 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 108 A C 0.371 177.898 177.584 -0.095 0.000 1.170 108 A CA 0.689 52.628 52.037 -0.163 0.000 0.636 108 A CB -0.209 18.493 19.000 -0.498 0.000 0.810 108 A HN 0.302 nan 8.150 nan 0.000 0.448 109 W N -0.267 121.093 121.300 0.101 0.000 2.357 109 W HA 0.276 4.934 4.660 -0.003 0.000 0.317 109 W C 0.917 177.605 176.519 0.282 0.000 1.101 109 W CA -0.942 56.519 57.345 0.193 0.000 1.380 109 W CB -0.048 29.522 29.460 0.183 0.000 1.266 109 W HN 0.531 nan 8.180 nan 0.000 0.419 110 Y N 3.582 124.063 120.300 0.301 0.000 2.151 110 Y HA -0.348 4.201 4.550 -0.002 0.000 0.284 110 Y C 2.138 178.155 175.900 0.196 0.000 1.166 110 Y CA 2.859 61.081 58.100 0.205 0.000 1.163 110 Y CB 0.066 38.612 38.460 0.144 0.000 0.974 110 Y HN 0.406 nan 8.280 nan 0.000 0.511 111 A N -0.573 122.399 122.820 0.254 0.000 1.972 111 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 111 A C 1.926 179.540 177.584 0.050 0.000 1.169 111 A CA 1.466 53.547 52.037 0.074 0.000 0.635 111 A CB -1.453 17.676 19.000 0.215 0.000 0.810 111 A HN 0.856 nan 8.150 nan 0.000 0.446 112 W N 0.758 122.094 121.300 0.060 0.000 2.407 112 W HA -0.120 4.539 4.660 -0.001 0.000 0.305 112 W C 2.352 178.841 176.519 -0.050 0.000 1.196 112 W CA 1.765 59.112 57.345 0.004 0.000 1.311 112 W CB -0.111 29.377 29.460 0.047 0.000 1.135 112 W HN 0.236 nan 8.180 nan 0.000 0.514 113 R N -0.010 120.577 120.500 0.144 0.000 2.091 113 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 113 R C 1.825 177.949 176.300 -0.293 0.000 1.136 113 R CA 1.675 57.740 56.100 -0.059 0.000 0.959 113 R CB -0.833 29.519 30.300 0.087 0.000 0.856 113 R HN 0.270 nan 8.270 nan 0.000 0.437 114 N N 0.508 119.003 118.700 -0.342 0.000 2.250 114 N HA -0.065 4.674 4.740 -0.001 0.000 0.181 114 N C 1.451 176.708 175.510 -0.422 0.000 1.017 114 N CA 1.094 53.903 53.050 -0.402 0.000 0.866 114 N CB 0.036 38.209 38.487 -0.524 0.000 0.985 114 N HN 0.248 nan 8.380 nan 0.000 0.429 115 R N -1.051 119.165 120.500 -0.473 0.000 2.365 115 R HA 0.308 4.647 4.340 -0.001 0.000 0.223 115 R C 0.902 176.941 176.300 -0.435 0.000 0.899 115 R CA 0.024 55.792 56.100 -0.553 0.000 1.059 115 R CB 0.527 30.272 30.300 -0.925 0.000 1.086 115 R HN 0.187 nan 8.270 nan 0.000 0.522 116 c N -0.797 117.449 118.600 -0.589 0.000 3.054 116 c HA 0.111 4.680 4.570 -0.001 0.000 0.527 116 c C 0.920 174.489 174.090 -0.869 0.000 1.347 116 c CA -0.468 55.456 56.329 -0.675 0.000 2.453 116 c CB 0.009 41.991 42.510 -0.880 0.000 3.406 116 c HN 0.396 nan 8.230 nan 0.000 0.562 117 Q N 2.377 121.412 119.800 -1.275 0.000 2.269 117 Q HA -0.003 4.336 4.340 -0.001 0.000 0.300 117 Q C -0.157 175.577 176.000 -0.444 0.000 1.070 117 Q CA 0.965 56.147 55.803 -1.035 0.000 0.957 117 Q CB -0.171 28.071 28.738 -0.826 0.000 1.131 117 Q HN 0.677 nan 8.270 nan 0.000 0.377 118 N N 2.167 120.713 118.700 -0.258 0.000 2.727 118 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 118 N C -1.082 174.352 175.510 -0.126 0.000 1.048 118 N CA 0.467 53.437 53.050 -0.133 0.000 0.714 118 N CB -0.313 38.112 38.487 -0.103 0.000 0.959 118 N HN 0.543 nan 8.380 nan 0.000 0.544 119 R N 0.246 120.668 120.500 -0.131 0.000 2.919 119 R HA 0.295 4.635 4.340 -0.001 0.000 0.260 119 R C -0.603 175.689 176.300 -0.014 0.000 1.067 119 R CA -0.781 55.272 56.100 -0.079 0.000 1.003 119 R CB 0.787 31.029 30.300 -0.096 0.000 1.192 119 R HN 0.022 nan 8.270 nan 0.000 0.488 120 D N 1.914 122.324 120.400 0.017 0.000 2.422 120 D HA 0.075 4.714 4.640 -0.001 0.000 0.227 120 D C 0.847 177.206 176.300 0.099 0.000 1.190 120 D CA -0.254 53.771 54.000 0.042 0.000 0.905 120 D CB 0.766 41.580 40.800 0.023 0.000 1.034 120 D HN 0.348 nan 8.370 nan 0.000 0.507 121 V N 1.892 121.895 119.914 0.148 0.000 3.633 121 V HA 0.178 4.297 4.120 -0.001 0.000 0.283 121 V C 2.002 178.261 176.094 0.276 0.000 1.305 121 V CA -0.043 62.447 62.300 0.317 0.000 1.153 121 V CB -0.545 31.456 31.823 0.298 0.000 0.950 121 V HN 0.281 nan 8.190 nan 0.000 0.432 122 R N 1.993 122.573 120.500 0.134 0.000 2.119 122 R HA -0.254 4.086 4.340 -0.001 0.000 0.246 122 R C 2.425 178.757 176.300 0.053 0.000 1.146 122 R CA 2.365 58.519 56.100 0.090 0.000 0.962 122 R CB -0.488 29.841 30.300 0.049 0.000 0.863 122 R HN 0.881 nan 8.270 nan 0.000 0.442 123 Q N -0.481 119.301 119.800 -0.031 0.000 2.376 123 Q HA -0.208 4.131 4.340 -0.001 0.000 0.211 123 Q C 1.005 176.879 176.000 -0.211 0.000 0.986 123 Q CA 1.552 57.267 55.803 -0.147 0.000 0.886 123 Q CB -0.320 28.278 28.738 -0.234 0.000 0.927 123 Q HN 0.453 nan 8.270 nan 0.000 0.457 124 Y N 0.868 121.211 120.300 0.071 0.000 2.395 124 Y HA -0.036 4.513 4.550 -0.002 0.000 0.293 124 Y C 2.129 178.063 175.900 0.057 0.000 1.123 124 Y CA 1.065 59.216 58.100 0.085 0.000 1.227 124 Y CB 0.577 39.107 38.460 0.118 0.000 1.012 124 Y HN 0.224 nan 8.280 nan 0.000 0.552 125 V N -3.792 116.216 119.914 0.157 0.000 3.477 125 V HA 0.235 4.354 4.120 -0.001 0.000 0.297 125 V C 0.214 176.341 176.094 0.054 0.000 1.433 125 V CA -0.390 61.970 62.300 0.100 0.000 1.052 125 V CB -0.118 31.770 31.823 0.108 0.000 0.895 125 V HN -0.093 nan 8.190 nan 0.000 0.438 126 Q N 1.914 121.735 119.800 0.035 0.000 2.311 126 Q HA 0.435 4.774 4.340 -0.001 0.000 0.272 126 Q C 1.434 177.440 176.000 0.010 0.000 1.012 126 Q CA 1.316 57.129 55.803 0.017 0.000 0.891 126 Q CB 0.696 29.435 28.738 0.002 0.000 1.201 126 Q HN 0.923 nan 8.270 nan 0.000 0.391 127 G N 1.632 110.438 108.800 0.010 0.000 2.199 127 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.254 127 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.254 127 G C 0.857 175.762 174.900 0.008 0.000 0.982 127 G CA 0.227 45.332 45.100 0.007 0.000 0.632 127 G HN 0.654 nan 8.290 nan 0.000 0.529 128 c N 1.078 119.686 118.600 0.013 0.000 2.539 128 c HA 0.507 5.076 4.570 -0.001 0.000 0.268 128 c C 2.326 176.423 174.090 0.011 0.000 1.395 128 c CA 0.640 56.975 56.329 0.010 0.000 1.757 128 c CB -1.037 41.480 42.510 0.011 0.000 1.851 128 c HN 2.130 nan 8.230 nan 0.000 0.545 129 G N 1.296 110.105 108.800 0.014 0.000 2.272 129 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.280 129 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.280 129 G C -0.040 174.870 174.900 0.017 0.000 1.067 129 G CA 0.554 45.662 45.100 0.014 0.000 0.902 129 G HN 0.943 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.001 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