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 2bqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVA 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 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 1 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 2 V N 4.929 124.825 119.914 -0.031 0.000 2.311 2 V HA 0.403 4.525 4.120 0.004 0.000 0.275 2 V C -0.320 175.795 176.094 0.034 0.000 1.022 2 V CA -0.577 61.758 62.300 0.057 0.000 0.830 2 V CB 0.137 31.986 31.823 0.043 0.000 1.012 2 V HN 0.563 nan 8.190 nan 0.000 0.452 3 F N 2.772 122.729 119.950 0.011 0.000 2.459 3 F HA 0.273 4.802 4.527 0.004 0.000 0.346 3 F C 1.206 176.978 175.800 -0.047 0.000 1.128 3 F CA 0.100 58.072 58.000 -0.047 0.000 1.268 3 F CB 0.622 39.545 39.000 -0.127 0.000 1.161 3 F HN 0.418 nan 8.300 nan 0.000 0.583 4 E N 2.097 122.361 120.200 0.107 0.000 2.319 4 E HA 0.146 4.498 4.350 0.004 0.000 0.268 4 E C 1.067 177.631 176.600 -0.060 0.000 1.050 4 E CA -0.427 56.000 56.400 0.044 0.000 0.878 4 E CB 1.016 30.727 29.700 0.019 0.000 1.066 4 E HN 0.588 nan 8.360 nan 0.000 0.406 5 R N 1.575 122.009 120.500 -0.110 0.000 2.122 5 R HA -0.223 4.120 4.340 0.004 0.000 0.236 5 R C 1.883 178.081 176.300 -0.170 0.000 1.129 5 R CA 2.577 58.526 56.100 -0.251 0.000 0.925 5 R CB -0.498 29.787 30.300 -0.025 0.000 0.850 5 R HN 0.604 nan 8.270 nan 0.000 0.431 6 c N 0.528 119.092 118.600 -0.060 0.000 2.422 6 c HA -0.040 4.533 4.570 0.004 0.000 0.279 6 c C 2.559 176.635 174.090 -0.022 0.000 1.305 6 c CA 0.743 57.053 56.329 -0.032 0.000 1.757 6 c CB -0.914 41.593 42.510 -0.007 0.000 1.962 6 c HN 0.658 nan 8.230 nan 0.000 0.499 7 E N 0.626 120.829 120.200 0.005 0.000 2.077 7 E HA -0.238 4.114 4.350 0.004 0.000 0.193 7 E C 2.051 178.706 176.600 0.092 0.000 0.989 7 E CA 1.128 57.569 56.400 0.069 0.000 0.800 7 E CB -0.166 29.599 29.700 0.107 0.000 0.746 7 E HN 0.539 nan 8.360 nan 0.000 0.452 8 L N 0.826 122.045 121.223 -0.007 0.000 2.056 8 L HA -0.031 4.311 4.340 0.004 0.000 0.207 8 L C 2.310 179.052 176.870 -0.214 0.000 1.078 8 L CA 2.038 56.707 54.840 -0.284 0.000 0.749 8 L CB -0.690 41.020 42.059 -0.582 0.000 0.901 8 L HN 0.155 nan 8.230 nan 0.000 0.433 9 A N -0.184 122.550 122.820 -0.142 0.000 1.883 9 A HA -0.254 4.069 4.320 0.004 0.000 0.217 9 A C 2.428 179.985 177.584 -0.045 0.000 1.186 9 A CA 2.053 54.048 52.037 -0.070 0.000 0.624 9 A CB -0.594 18.390 19.000 -0.027 0.000 0.822 9 A HN 0.517 nan 8.150 nan 0.000 0.444 10 R N -1.170 119.312 120.500 -0.031 0.000 2.092 10 R HA -0.071 4.272 4.340 0.004 0.000 0.231 10 R C 2.268 178.555 176.300 -0.023 0.000 1.119 10 R CA 1.698 57.790 56.100 -0.014 0.000 0.970 10 R CB -0.712 29.589 30.300 0.001 0.000 0.864 10 R HN 0.549 nan 8.270 nan 0.000 0.440 11 T N 1.749 116.284 114.554 -0.032 0.000 2.708 11 T HA -0.070 4.282 4.350 0.004 0.000 0.266 11 T C 1.913 176.560 174.700 -0.088 0.000 1.037 11 T CA 0.995 63.071 62.100 -0.039 0.000 1.146 11 T CB -0.125 68.730 68.868 -0.022 0.000 0.865 11 T HN 0.125 nan 8.240 nan 0.000 0.435 12 L N 0.574 121.721 121.223 -0.126 0.000 2.083 12 L HA -0.081 4.261 4.340 0.004 0.000 0.209 12 L C 2.689 179.493 176.870 -0.110 0.000 1.083 12 L CA 1.312 56.065 54.840 -0.145 0.000 0.752 12 L CB -0.460 41.513 42.059 -0.144 0.000 0.899 12 L HN 0.225 nan 8.230 nan 0.000 0.433 13 K N 0.551 120.916 120.400 -0.059 0.000 2.026 13 K HA -0.235 4.088 4.320 0.004 0.000 0.208 13 K C 2.331 178.910 176.600 -0.034 0.000 1.048 13 K CA 1.412 57.681 56.287 -0.029 0.000 0.929 13 K CB -0.055 32.442 32.500 -0.005 0.000 0.713 13 K HN 0.053 nan 8.250 nan 0.000 0.439 14 R N 0.467 120.946 120.500 -0.035 0.000 2.120 14 R HA -0.059 4.283 4.340 0.004 0.000 0.234 14 R C 1.610 177.883 176.300 -0.045 0.000 1.123 14 R CA 1.148 57.231 56.100 -0.029 0.000 0.975 14 R CB -0.085 30.203 30.300 -0.020 0.000 0.866 14 R HN 0.238 nan 8.270 nan 0.000 0.446 15 L N -0.133 121.045 121.223 -0.075 0.000 2.612 15 L HA 0.225 4.568 4.340 0.004 0.000 0.230 15 L C 0.884 177.678 176.870 -0.127 0.000 1.140 15 L CA 0.384 55.163 54.840 -0.103 0.000 0.896 15 L CB 0.322 42.301 42.059 -0.133 0.000 1.065 15 L HN 0.497 nan 8.230 nan 0.000 0.447 16 G N -0.190 108.558 108.800 -0.087 0.000 2.198 16 G HA2 -0.280 3.683 3.960 0.004 0.000 0.257 16 G HA3 -0.280 3.683 3.960 0.004 0.000 0.257 16 G C 0.762 175.619 174.900 -0.072 0.000 1.042 16 G CA 0.199 45.268 45.100 -0.052 0.000 0.791 16 G HN 0.168 nan 8.290 nan 0.000 0.502 17 M N -0.080 119.431 119.600 -0.148 0.000 2.476 17 M HA 0.134 4.616 4.480 0.004 0.000 0.262 17 M C 0.886 177.236 176.300 0.083 0.000 1.111 17 M CA 0.209 55.369 55.300 -0.233 0.000 1.127 17 M CB -0.394 31.845 32.600 -0.602 0.000 1.376 17 M HN 0.266 nan 8.290 nan 0.000 0.465 18 D N 1.235 121.693 120.400 0.096 0.000 2.349 18 D HA 0.289 4.931 4.640 0.004 0.000 0.266 18 D C 1.144 177.548 176.300 0.172 0.000 1.293 18 D CA 1.219 55.314 54.000 0.158 0.000 0.926 18 D CB 0.141 40.999 40.800 0.096 0.000 1.090 18 D HN 0.573 nan 8.370 nan 0.000 0.502 19 G N 3.668 112.594 108.800 0.211 0.000 2.143 19 G HA2 -0.331 3.632 3.960 0.004 0.000 0.249 19 G HA3 -0.331 3.632 3.960 0.004 0.000 0.249 19 G C 0.232 175.225 174.900 0.155 0.000 0.981 19 G CA 0.144 45.329 45.100 0.142 0.000 0.665 19 G HN 0.598 nan 8.290 nan 0.000 0.528 20 Y N 2.333 122.736 120.300 0.170 0.000 2.677 20 Y HA 0.373 4.926 4.550 0.005 0.000 0.335 20 Y C 1.497 177.471 175.900 0.125 0.000 1.162 20 Y CA 0.288 58.475 58.100 0.145 0.000 1.483 20 Y CB 0.319 38.877 38.460 0.163 0.000 1.209 20 Y HN 0.346 nan 8.280 nan 0.000 0.528 21 R N 4.257 124.480 120.500 -0.461 0.000 3.516 21 R HA -0.212 4.130 4.340 0.004 0.000 0.271 21 R C 1.004 177.217 176.300 -0.143 0.000 1.098 21 R CA 0.975 56.885 56.100 -0.317 0.000 0.732 21 R CB -2.120 27.988 30.300 -0.320 0.000 1.152 21 R HN 1.411 nan 8.270 nan 0.000 0.455 22 G N -0.546 108.199 108.800 -0.093 0.000 2.162 22 G HA2 -0.325 3.637 3.960 0.004 0.000 0.260 22 G HA3 -0.325 3.637 3.960 0.004 0.000 0.260 22 G C 0.263 175.120 174.900 -0.072 0.000 0.976 22 G CA 0.368 45.428 45.100 -0.065 0.000 0.655 22 G HN 0.425 nan 8.290 nan 0.000 0.533 23 I N 2.571 123.104 120.570 -0.061 0.000 2.304 23 I HA 0.393 4.566 4.170 0.004 0.000 0.291 23 I C 1.160 177.267 176.117 -0.017 0.000 1.018 23 I CA -0.249 60.942 61.300 -0.182 0.000 1.260 23 I CB 1.430 39.130 38.000 -0.501 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.545 121.232 115.700 -0.023 0.000 2.584 24 S HA 0.101 4.574 4.470 0.004 0.000 0.270 24 S C 0.978 175.682 174.600 0.174 0.000 1.346 24 S CA -0.672 57.580 58.200 0.086 0.000 1.018 24 S CB 1.249 64.495 63.200 0.075 0.000 0.899 24 S HN 0.621 nan 8.310 nan 0.000 0.542 25 L N 2.279 123.640 121.223 0.229 0.000 2.042 25 L HA 0.006 4.349 4.340 0.004 0.000 0.210 25 L C 2.618 179.628 176.870 0.233 0.000 1.076 25 L CA 2.449 57.454 54.840 0.275 0.000 0.749 25 L CB -1.566 40.592 42.059 0.165 0.000 0.893 25 L HN 0.955 nan 8.230 nan 0.000 0.432 26 A N -0.634 122.294 122.820 0.180 0.000 1.978 26 A HA -0.233 4.090 4.320 0.004 0.000 0.220 26 A C 2.136 179.822 177.584 0.170 0.000 1.170 26 A CA 1.928 54.085 52.037 0.199 0.000 0.636 26 A CB -0.769 18.352 19.000 0.201 0.000 0.810 26 A HN 0.647 nan 8.150 nan 0.000 0.448 27 N N -1.259 117.514 118.700 0.122 0.000 2.216 27 N HA -0.145 4.598 4.740 0.004 0.000 0.183 27 N C 1.568 177.076 175.510 -0.002 0.000 1.017 27 N CA 1.261 54.370 53.050 0.098 0.000 0.861 27 N CB -0.346 38.143 38.487 0.004 0.000 0.986 27 N HN 0.778 nan 8.380 nan 0.000 0.428 28 W N 0.983 122.280 121.300 -0.006 0.000 2.402 28 W HA 0.056 4.718 4.660 0.004 0.000 0.286 28 W C 2.332 178.868 176.519 0.028 0.000 1.221 28 W CA 0.084 57.394 57.345 -0.058 0.000 1.257 28 W CB -0.089 29.323 29.460 -0.081 0.000 1.120 28 W HN -0.009 nan 8.180 nan 0.000 0.551 29 M N -0.852 118.891 119.600 0.238 0.000 2.132 29 M HA -0.176 4.307 4.480 0.004 0.000 0.263 29 M C 2.206 178.467 176.300 -0.065 0.000 1.065 29 M CA 1.149 56.533 55.300 0.141 0.000 1.122 29 M CB -1.889 30.806 32.600 0.159 0.000 1.365 29 M HN 0.180 nan 8.290 nan 0.000 0.411 30 c N 0.644 119.053 118.600 -0.319 0.000 2.429 30 c HA -0.162 4.411 4.570 0.004 0.000 0.277 30 c C 2.823 176.868 174.090 -0.076 0.000 1.262 30 c CA 0.907 56.855 56.329 -0.636 0.000 1.733 30 c CB -1.245 41.016 42.510 -0.415 0.000 2.010 30 c HN 0.527 nan 8.230 nan 0.000 0.483 31 L N 2.063 123.333 121.223 0.079 0.000 1.994 31 L HA 0.055 4.398 4.340 0.004 0.000 0.208 31 L C 2.679 179.604 176.870 0.091 0.000 1.071 31 L CA 2.704 57.611 54.840 0.111 0.000 0.745 31 L CB -1.031 40.997 42.059 -0.051 0.000 0.892 31 L HN 0.341 nan 8.230 nan 0.000 0.431 32 A N -0.420 122.487 122.820 0.146 0.000 1.908 32 A HA -0.287 4.036 4.320 0.004 0.000 0.218 32 A C 2.335 179.855 177.584 -0.107 0.000 1.181 32 A CA 2.111 54.179 52.037 0.052 0.000 0.627 32 A CB -0.702 18.342 19.000 0.074 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.445 33 K N -0.785 119.467 120.400 -0.247 0.000 2.009 33 K HA -0.188 4.135 4.320 0.004 0.000 0.210 33 K C 1.570 177.726 176.600 -0.741 0.000 1.049 33 K CA 2.090 57.880 56.287 -0.827 0.000 0.929 33 K CB -0.622 31.411 32.500 -0.778 0.000 0.714 33 K HN 0.645 nan 8.250 nan 0.000 0.440 34 W N 0.901 122.110 121.300 -0.151 0.000 2.584 34 W HA 0.074 4.735 4.660 0.002 0.000 0.264 34 W C 2.061 178.556 176.519 -0.040 0.000 1.264 34 W CA 0.117 57.413 57.345 -0.081 0.000 1.306 34 W CB 0.239 29.667 29.460 -0.053 0.000 1.110 34 W HN 0.104 nan 8.180 nan 0.000 0.606 35 E N -0.242 120.030 120.200 0.120 0.000 2.076 35 E HA -0.102 4.251 4.350 0.004 0.000 0.190 35 E C 1.999 178.630 176.600 0.051 0.000 0.979 35 E CA 1.815 58.288 56.400 0.121 0.000 0.807 35 E CB -0.401 29.376 29.700 0.129 0.000 0.761 35 E HN 0.312 nan 8.360 nan 0.000 0.454 36 S N -2.391 113.284 115.700 -0.041 0.000 2.728 36 S HA 0.315 4.787 4.470 0.004 0.000 0.257 36 S C 1.306 175.829 174.600 -0.128 0.000 1.060 36 S CA 0.504 58.672 58.200 -0.054 0.000 1.126 36 S CB 1.083 64.262 63.200 -0.036 0.000 1.099 36 S HN 0.240 nan 8.310 nan 0.000 0.617 37 G N 1.358 109.983 108.800 -0.292 0.000 2.198 37 G HA2 -0.280 3.683 3.960 0.004 0.000 0.257 37 G HA3 -0.280 3.683 3.960 0.004 0.000 0.257 37 G C 0.235 174.955 174.900 -0.300 0.000 1.042 37 G CA 0.024 44.863 45.100 -0.435 0.000 0.791 37 G HN 0.918 nan 8.290 nan 0.000 0.502 38 Y N -3.005 117.234 120.300 -0.103 0.000 4.177 38 Y HA -0.197 4.356 4.550 0.006 0.000 0.227 38 Y C 0.803 176.715 175.900 0.020 0.000 1.154 38 Y CA 0.424 58.481 58.100 -0.073 0.000 1.887 38 Y CB -2.254 36.200 38.460 -0.011 0.000 1.594 38 Y HN 0.707 nan 8.280 nan 0.000 0.668 39 N N 0.813 119.571 118.700 0.097 0.000 2.444 39 N HA 0.301 5.044 4.740 0.004 0.000 0.262 39 N C 0.993 176.543 175.510 0.066 0.000 0.974 39 N CA 0.333 53.435 53.050 0.087 0.000 0.933 39 N CB 1.240 39.751 38.487 0.041 0.000 1.137 39 N HN 0.227 nan 8.380 nan 0.000 0.498 40 T N 1.097 115.711 114.554 0.099 0.000 3.035 40 T HA -0.107 4.246 4.350 0.004 0.000 0.268 40 T C 1.209 175.956 174.700 0.079 0.000 1.109 40 T CA 0.858 63.007 62.100 0.081 0.000 1.119 40 T CB -0.109 68.829 68.868 0.118 0.000 0.900 40 T HN 0.695 nan 8.240 nan 0.000 0.503 41 R N 1.179 121.721 120.500 0.071 0.000 2.393 41 R HA 0.666 5.008 4.340 0.004 0.000 0.244 41 R C 0.792 177.138 176.300 0.076 0.000 0.920 41 R CA -0.065 56.082 56.100 0.078 0.000 1.076 41 R CB -0.186 30.150 30.300 0.059 0.000 1.119 41 R HN 0.291 nan 8.270 nan 0.000 0.524 42 A N 1.618 124.477 122.820 0.064 0.000 2.511 42 A HA 0.326 4.649 4.320 0.004 0.000 0.242 42 A C 0.203 177.819 177.584 0.054 0.000 1.069 42 A CA 0.430 52.496 52.037 0.050 0.000 0.763 42 A CB 0.122 19.145 19.000 0.038 0.000 1.001 42 A HN 0.514 nan 8.150 nan 0.000 0.498 43 T N -0.025 114.539 114.554 0.017 0.000 2.909 43 T HA 0.655 5.008 4.350 0.004 0.000 0.299 43 T C -0.902 173.768 174.700 -0.049 0.000 1.073 43 T CA -0.887 61.174 62.100 -0.064 0.000 0.999 43 T CB 1.539 70.348 68.868 -0.098 0.000 1.098 43 T HN 0.549 nan 8.240 nan 0.000 0.477 44 N N 0.642 119.292 118.700 -0.084 0.000 2.500 44 N HA 0.409 5.152 4.740 0.004 0.000 0.291 44 N C -2.090 173.424 175.510 0.008 0.000 1.092 44 N CA -0.594 52.452 53.050 -0.007 0.000 0.890 44 N CB 1.385 39.884 38.487 0.020 0.000 1.466 44 N HN 0.735 nan 8.380 nan 0.000 0.507 45 Y N 2.765 123.020 120.300 -0.075 0.000 2.336 45 Y HA 0.402 4.954 4.550 0.003 0.000 0.335 45 Y C -0.472 175.413 175.900 -0.024 0.000 1.046 45 Y CA -0.535 57.529 58.100 -0.060 0.000 1.198 45 Y CB 0.598 39.031 38.460 -0.044 0.000 1.182 45 Y HN 0.454 nan 8.280 nan 0.000 0.502 46 N N 6.049 124.382 118.700 -0.612 0.000 2.589 46 N HA 0.222 4.964 4.740 0.004 0.000 0.232 46 N C 0.575 175.621 175.510 -0.772 0.000 1.015 46 N CA 0.341 53.109 53.050 -0.470 0.000 0.931 46 N CB 1.599 39.927 38.487 -0.264 0.000 1.150 46 N HN 0.879 nan 8.380 nan 0.000 0.512 47 A N 2.160 124.649 122.820 -0.551 0.000 1.978 47 A HA -0.113 4.209 4.320 0.004 0.000 0.220 47 A C 2.097 179.570 177.584 -0.185 0.000 1.170 47 A CA 1.971 53.822 52.037 -0.310 0.000 0.636 47 A CB -0.668 18.326 19.000 -0.010 0.000 0.810 47 A HN 0.601 nan 8.150 nan 0.000 0.448 48 G N 0.455 109.160 108.800 -0.157 0.000 2.421 48 G HA2 -0.223 3.740 3.960 0.004 0.000 0.216 48 G HA3 -0.223 3.740 3.960 0.004 0.000 0.216 48 G C 1.004 175.850 174.900 -0.090 0.000 1.171 48 G CA 1.457 46.502 45.100 -0.091 0.000 0.775 48 G HN 0.715 nan 8.290 nan 0.000 0.543 49 D N -1.813 118.508 120.400 -0.131 0.000 2.469 49 D HA 0.088 4.730 4.640 0.004 0.000 0.215 49 D C 0.983 177.215 176.300 -0.113 0.000 1.154 49 D CA -0.559 53.382 54.000 -0.099 0.000 0.832 49 D CB -0.226 40.528 40.800 -0.077 0.000 1.008 49 D HN 0.301 nan 8.370 nan 0.000 0.506 50 R N -0.160 120.227 120.500 -0.189 0.000 3.651 50 R HA -0.141 4.202 4.340 0.004 0.000 0.292 50 R C -0.276 176.006 176.300 -0.031 0.000 1.161 50 R CA 0.965 57.007 56.100 -0.097 0.000 0.787 50 R CB -2.819 27.521 30.300 0.066 0.000 1.249 50 R HN 0.502 nan 8.270 nan 0.000 0.476 51 S N -1.290 114.319 115.700 -0.152 0.000 2.664 51 S HA 0.763 5.236 4.470 0.004 0.000 0.304 51 S C 0.050 174.631 174.600 -0.032 0.000 1.099 51 S CA -0.604 57.571 58.200 -0.042 0.000 1.003 51 S CB 2.833 65.991 63.200 -0.070 0.000 1.092 51 S HN 0.098 nan 8.310 nan 0.000 0.525 52 T N 1.648 116.235 114.554 0.056 0.000 2.893 52 T HA 0.501 4.853 4.350 0.004 0.000 0.293 52 T C -1.708 172.929 174.700 -0.104 0.000 1.027 52 T CA -0.734 61.328 62.100 -0.063 0.000 0.988 52 T CB 1.392 70.142 68.868 -0.197 0.000 1.043 52 T HN 0.636 nan 8.240 nan 0.000 0.461 53 D N 1.705 122.023 120.400 -0.136 0.000 2.198 53 D HA 0.389 5.031 4.640 0.004 0.000 0.245 53 D C -0.898 175.343 176.300 -0.098 0.000 1.079 53 D CA -0.027 53.993 54.000 0.032 0.000 0.854 53 D CB 1.159 42.025 40.800 0.110 0.000 1.148 53 D HN 0.433 nan 8.370 nan 0.000 0.456 54 Y N 0.325 120.730 120.300 0.175 0.000 2.409 54 Y HA 0.500 5.054 4.550 0.006 0.000 0.343 54 Y C 1.161 177.148 175.900 0.144 0.000 0.973 54 Y CA -0.348 57.840 58.100 0.145 0.000 1.064 54 Y CB 2.156 40.696 38.460 0.133 0.000 1.207 54 Y HN 0.647 nan 8.280 nan 0.000 0.452 55 G N 1.957 110.914 108.800 0.261 0.000 2.693 55 G HA2 -0.300 3.663 3.960 0.004 0.000 0.226 55 G HA3 -0.300 3.663 3.960 0.004 0.000 0.226 55 G C 0.643 175.583 174.900 0.067 0.000 1.354 55 G CA -0.052 45.142 45.100 0.157 0.000 0.873 55 G HN 0.862 nan 8.290 nan 0.000 0.562 56 I N -0.946 119.584 120.570 -0.065 0.000 2.335 56 I HA -0.037 4.136 4.170 0.004 0.000 0.251 56 I C 1.939 177.837 176.117 -0.365 0.000 1.129 56 I CA 1.862 62.996 61.300 -0.277 0.000 1.402 56 I CB -0.140 37.562 38.000 -0.498 0.000 1.069 56 I HN 0.373 nan 8.210 nan 0.000 0.424 57 F N 0.714 120.715 119.950 0.084 0.000 2.664 57 F HA 0.230 4.760 4.527 0.005 0.000 0.303 57 F C 0.627 176.590 175.800 0.271 0.000 1.092 57 F CA -0.503 57.550 58.000 0.088 0.000 1.305 57 F CB -0.200 38.850 39.000 0.084 0.000 1.054 57 F HN -0.013 nan 8.300 nan 0.000 0.565 58 Q N 0.945 120.964 119.800 0.365 0.000 2.447 58 Q HA -0.218 4.125 4.340 0.004 0.000 0.348 58 Q C -0.419 175.867 176.000 0.478 0.000 1.421 58 Q CA 0.577 56.600 55.803 0.367 0.000 0.978 58 Q CB -1.764 27.162 28.738 0.314 0.000 1.191 58 Q HN 0.437 nan 8.270 nan 0.000 0.371 59 I N 1.289 122.137 120.570 0.462 0.000 2.416 59 I HA 0.080 4.253 4.170 0.004 0.000 0.288 59 I C 1.223 177.606 176.117 0.444 0.000 1.051 59 I CA 0.033 61.593 61.300 0.434 0.000 1.375 59 I CB 0.664 38.892 38.000 0.380 0.000 1.407 59 I HN 0.180 nan 8.210 nan 0.000 0.516 60 N N 3.779 122.759 118.700 0.466 0.000 2.497 60 N HA -0.009 4.734 4.740 0.004 0.000 0.271 60 N C 1.037 176.751 175.510 0.339 0.000 1.142 60 N CA 0.036 53.322 53.050 0.394 0.000 0.965 60 N CB 1.128 39.837 38.487 0.370 0.000 1.077 60 N HN 0.726 nan 8.380 nan 0.000 0.462 61 S N 3.337 119.196 115.700 0.265 0.000 2.555 61 S HA -0.085 4.388 4.470 0.004 0.000 0.230 61 S C 1.661 176.235 174.600 -0.043 0.000 0.978 61 S CA 0.362 58.667 58.200 0.175 0.000 0.934 61 S CB 0.026 63.398 63.200 0.288 0.000 0.766 61 S HN 0.704 nan 8.310 nan 0.000 0.533 62 R N -0.204 120.166 120.500 -0.216 0.000 2.127 62 R HA 0.049 4.392 4.340 0.004 0.000 0.217 62 R C 0.990 176.846 176.300 -0.739 0.000 1.074 62 R CA 1.200 56.968 56.100 -0.554 0.000 0.991 62 R CB -0.039 29.738 30.300 -0.872 0.000 0.895 62 R HN 0.604 nan 8.270 nan 0.000 0.450 63 Y N -3.305 116.781 120.300 -0.357 0.000 2.585 63 Y HA 0.190 4.743 4.550 0.004 0.000 0.272 63 Y C 1.115 176.512 175.900 -0.838 0.000 1.119 63 Y CA -0.530 57.120 58.100 -0.749 0.000 1.255 63 Y CB -0.013 37.692 38.460 -1.259 0.000 1.284 63 Y HN 0.002 nan 8.280 nan 0.000 0.499 64 W N 0.005 121.376 121.300 0.118 0.000 2.808 64 W HA 0.322 4.985 4.660 0.004 0.000 0.266 64 W C 0.448 176.978 176.519 0.019 0.000 1.247 64 W CA -0.070 57.310 57.345 0.059 0.000 1.440 64 W CB 0.348 29.858 29.460 0.083 0.000 1.040 64 W HN 0.007 nan 8.180 nan 0.000 0.606 65 c N -0.451 118.257 118.600 0.181 0.000 3.171 65 c HA 0.686 5.259 4.570 0.004 0.000 0.308 65 c C -0.673 173.420 174.090 0.004 0.000 1.334 65 c CA -1.322 55.054 56.329 0.079 0.000 1.473 65 c CB 1.017 43.566 42.510 0.065 0.000 1.866 65 c HN 0.165 nan 8.230 nan 0.000 0.465 66 N N 0.809 119.490 118.700 -0.031 0.000 2.408 66 N HA 0.517 5.260 4.740 0.004 0.000 0.280 66 N C -0.042 175.435 175.510 -0.055 0.000 1.002 66 N CA -0.095 52.932 53.050 -0.039 0.000 0.907 66 N CB 1.187 39.654 38.487 -0.034 0.000 1.161 66 N HN 0.873 nan 8.380 nan 0.000 0.488 67 D N 2.058 122.446 120.400 -0.021 0.000 2.503 67 D HA 0.202 4.844 4.640 0.004 0.000 0.218 67 D C 1.153 177.466 176.300 0.022 0.000 1.183 67 D CA 0.266 54.261 54.000 -0.007 0.000 0.827 67 D CB -0.337 40.502 40.800 0.065 0.000 1.034 67 D HN 0.710 nan 8.370 nan 0.000 0.510 68 G N 2.177 110.983 108.800 0.009 0.000 2.353 68 G HA2 -0.448 3.515 3.960 0.004 0.000 0.258 68 G HA3 -0.448 3.515 3.960 0.004 0.000 0.258 68 G C 1.023 175.934 174.900 0.019 0.000 1.013 68 G CA 0.941 46.046 45.100 0.009 0.000 0.622 68 G HN 0.626 nan 8.290 nan 0.000 0.535 69 K N -0.014 120.410 120.400 0.040 0.000 2.373 69 K HA 0.375 4.698 4.320 0.004 0.000 0.202 69 K C 0.070 176.702 176.600 0.054 0.000 1.025 69 K CA 0.434 56.748 56.287 0.045 0.000 1.115 69 K CB 0.435 32.967 32.500 0.053 0.000 0.858 69 K HN 0.204 nan 8.250 nan 0.000 0.525 70 T N 4.138 118.717 114.554 0.042 0.000 2.728 70 T HA 0.277 4.630 4.350 0.004 0.000 0.296 70 T C -2.515 172.172 174.700 -0.023 0.000 0.940 70 T CA -1.441 60.671 62.100 0.020 0.000 1.013 70 T CB 1.329 70.201 68.868 0.006 0.000 0.912 70 T HN 0.063 nan 8.240 nan 0.000 0.484 71 P HA 0.242 nan 4.420 nan 0.000 0.269 71 P C 0.994 178.249 177.300 -0.075 0.000 1.215 71 P CA 0.159 63.236 63.100 -0.037 0.000 0.780 71 P CB 0.284 31.969 31.700 -0.025 0.000 0.898 72 G N 0.756 109.514 108.800 -0.069 0.000 2.361 72 G HA2 -0.132 3.831 3.960 0.004 0.000 0.294 72 G HA3 -0.132 3.831 3.960 0.004 0.000 0.294 72 G C 0.495 175.309 174.900 -0.143 0.000 1.004 72 G CA 0.254 45.300 45.100 -0.090 0.000 0.870 72 G HN 0.819 nan 8.290 nan 0.000 0.510 73 A N -1.576 121.161 122.820 -0.138 0.000 2.287 73 A HA 0.906 5.229 4.320 0.004 0.000 0.273 73 A C 0.397 177.883 177.584 -0.163 0.000 1.091 73 A CA 0.330 52.256 52.037 -0.186 0.000 0.817 73 A CB 1.508 20.425 19.000 -0.139 0.000 1.069 73 A HN 1.242 nan 8.150 nan 0.000 0.492 74 V N 0.029 119.822 119.914 -0.202 0.000 3.202 74 V HA 0.514 4.636 4.120 0.004 0.000 0.306 74 V C -0.895 175.074 176.094 -0.208 0.000 1.283 74 V CA -0.843 61.349 62.300 -0.181 0.000 1.065 74 V CB 2.398 34.114 31.823 -0.178 0.000 1.079 74 V HN 0.882 nan 8.190 nan 0.000 0.448 75 N N 0.203 118.755 118.700 -0.247 0.000 2.707 75 N HA 0.522 5.265 4.740 0.004 0.000 0.249 75 N C 0.373 175.565 175.510 -0.529 0.000 1.299 75 N CA 0.332 53.209 53.050 -0.288 0.000 0.769 75 N CB 1.448 39.799 38.487 -0.227 0.000 1.236 75 N HN 0.801 nan 8.380 nan 0.000 0.524 76 A N 1.650 124.277 122.820 -0.322 0.000 1.902 76 A HA 0.028 4.351 4.320 0.004 0.000 0.217 76 A C 1.928 179.547 177.584 0.058 0.000 1.181 76 A CA 1.821 53.763 52.037 -0.160 0.000 0.623 76 A CB -0.503 18.465 19.000 -0.055 0.000 0.818 76 A HN 0.548 nan 8.150 nan 0.000 0.443 77 A N -2.138 120.813 122.820 0.218 0.000 2.167 77 A HA 0.168 4.491 4.320 0.004 0.000 0.214 77 A C 0.922 178.663 177.584 0.261 0.000 1.151 77 A CA 1.270 53.475 52.037 0.281 0.000 0.735 77 A CB -0.659 18.510 19.000 0.282 0.000 0.802 77 A HN 0.800 nan 8.150 nan 0.000 0.467 78 H N -2.949 116.182 119.070 0.102 0.000 3.047 78 H HA -0.139 4.420 4.556 0.005 0.000 0.263 78 H C 0.044 175.398 175.328 0.044 0.000 1.168 78 H CA 0.929 57.011 56.048 0.057 0.000 1.152 78 H CB -1.967 27.823 29.762 0.047 0.000 1.278 78 H HN 0.475 nan 8.280 nan 0.000 0.339 79 L N -0.050 121.242 121.223 0.115 0.000 2.375 79 L HA 0.401 4.744 4.340 0.004 0.000 0.268 79 L C 0.740 177.625 176.870 0.024 0.000 1.058 79 L CA -0.544 54.340 54.840 0.072 0.000 0.803 79 L CB 1.483 43.587 42.059 0.075 0.000 1.212 79 L HN 0.236 nan 8.230 nan 0.000 0.451 80 S N 0.030 115.730 115.700 -0.000 0.000 2.545 80 S HA 0.054 4.526 4.470 0.004 0.000 0.275 80 S C 1.053 175.595 174.600 -0.098 0.000 1.299 80 S CA -0.847 57.327 58.200 -0.044 0.000 1.048 80 S CB 0.997 64.175 63.200 -0.036 0.000 0.938 80 S HN 0.741 nan 8.310 nan 0.000 0.496 81 c N 3.583 122.057 118.600 -0.209 0.000 2.409 81 c HA -0.030 4.543 4.570 0.004 0.000 0.284 81 c C 3.019 176.879 174.090 -0.382 0.000 1.354 81 c CA 1.034 57.099 56.329 -0.439 0.000 1.787 81 c CB -1.856 40.053 42.510 -1.001 0.000 1.900 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.088 116.655 115.700 -0.222 0.000 2.383 82 S HA -0.154 4.319 4.470 0.004 0.000 0.229 82 S C 2.055 176.628 174.600 -0.045 0.000 1.030 82 S CA 1.543 59.681 58.200 -0.104 0.000 1.002 82 S CB -0.283 62.885 63.200 -0.054 0.000 0.829 82 S HN 0.645 nan 8.310 nan 0.000 0.467 83 A N 1.002 123.800 122.820 -0.038 0.000 2.076 83 A HA 0.070 4.393 4.320 0.004 0.000 0.220 83 A C 1.854 179.452 177.584 0.023 0.000 1.160 83 A CA 1.210 53.247 52.037 -0.000 0.000 0.653 83 A CB -0.593 18.411 19.000 0.007 0.000 0.801 83 A HN 0.624 nan 8.150 nan 0.000 0.455 84 L N -1.049 120.188 121.223 0.022 0.000 2.611 84 L HA 0.201 4.543 4.340 0.004 0.000 0.229 84 L C 0.879 177.812 176.870 0.104 0.000 1.137 84 L CA 0.003 54.890 54.840 0.079 0.000 0.901 84 L CB -0.070 42.061 42.059 0.120 0.000 1.098 84 L HN 0.295 nan 8.230 nan 0.000 0.456 85 L N -0.947 120.324 121.223 0.081 0.000 2.959 85 L HA 0.230 4.573 4.340 0.004 0.000 0.259 85 L C 0.576 177.486 176.870 0.067 0.000 1.185 85 L CA -0.113 54.785 54.840 0.096 0.000 0.998 85 L CB 0.277 42.404 42.059 0.113 0.000 1.337 85 L HN 0.288 nan 8.230 nan 0.000 0.555 86 Q N 0.067 119.901 119.800 0.056 0.000 2.317 86 Q HA 0.063 4.405 4.340 0.004 0.000 0.229 86 Q C 0.092 176.126 176.000 0.057 0.000 0.984 86 Q CA -0.502 55.328 55.803 0.045 0.000 0.911 86 Q CB 1.336 30.097 28.738 0.037 0.000 1.217 86 Q HN 0.024 nan 8.270 nan 0.000 0.501 87 D N 0.146 120.570 120.400 0.040 0.000 2.234 87 D HA -0.086 4.557 4.640 0.004 0.000 0.205 87 D C 0.130 176.479 176.300 0.081 0.000 0.962 87 D CA 0.844 54.866 54.000 0.036 0.000 0.855 87 D CB 0.080 40.867 40.800 -0.021 0.000 0.951 87 D HN 0.339 nan 8.370 nan 0.000 0.500 88 N N 1.439 120.177 118.700 0.063 0.000 2.411 88 N HA 0.023 4.766 4.740 0.004 0.000 0.259 88 N C 0.956 176.513 175.510 0.079 0.000 1.103 88 N CA -0.128 52.966 53.050 0.074 0.000 0.954 88 N CB 0.775 39.286 38.487 0.040 0.000 1.085 88 N HN 0.117 nan 8.380 nan 0.000 0.485 89 I N 1.413 122.041 120.570 0.097 0.000 3.680 89 I HA 0.150 4.323 4.170 0.004 0.000 0.306 89 I C 1.541 177.666 176.117 0.014 0.000 1.260 89 I CA -0.173 61.151 61.300 0.041 0.000 1.201 89 I CB -0.065 37.913 38.000 -0.037 0.000 1.009 89 I HN 0.318 nan 8.210 nan 0.000 0.467 90 A N 2.092 124.919 122.820 0.012 0.000 1.892 90 A HA -0.237 4.086 4.320 0.004 0.000 0.218 90 A C 1.943 179.522 177.584 -0.009 0.000 1.188 90 A CA 2.353 54.383 52.037 -0.010 0.000 0.631 90 A CB -0.630 18.367 19.000 -0.006 0.000 0.822 90 A HN 0.518 nan 8.150 nan 0.000 0.447 91 D N -0.180 120.229 120.400 0.014 0.000 2.144 91 D HA -0.004 4.639 4.640 0.004 0.000 0.200 91 D C 2.203 178.530 176.300 0.044 0.000 0.978 91 D CA 1.401 55.415 54.000 0.024 0.000 0.833 91 D CB -0.439 40.381 40.800 0.032 0.000 0.961 91 D HN 0.448 nan 8.370 nan 0.000 0.470 92 A N 0.660 123.523 122.820 0.072 0.000 1.930 92 A HA -0.102 4.220 4.320 0.004 0.000 0.217 92 A C 2.507 180.181 177.584 0.150 0.000 1.175 92 A CA 0.907 53.035 52.037 0.152 0.000 0.627 92 A CB -0.587 18.507 19.000 0.156 0.000 0.815 92 A HN 0.134 nan 8.150 nan 0.000 0.443 93 V N -0.311 119.629 119.914 0.043 0.000 2.358 93 V HA -0.194 3.929 4.120 0.004 0.000 0.246 93 V C 3.037 178.990 176.094 -0.234 0.000 1.047 93 V CA 1.790 64.008 62.300 -0.136 0.000 1.035 93 V CB -1.000 30.717 31.823 -0.177 0.000 0.658 93 V HN 0.599 nan 8.190 nan 0.000 0.452 94 A N -0.164 122.575 122.820 -0.135 0.000 1.972 94 A HA -0.095 4.228 4.320 0.004 0.000 0.219 94 A C 2.374 179.904 177.584 -0.091 0.000 1.169 94 A CA 2.016 53.979 52.037 -0.124 0.000 0.635 94 A CB -0.616 18.352 19.000 -0.053 0.000 0.810 94 A HN 0.558 nan 8.150 nan 0.000 0.446 95 A N -0.146 122.652 122.820 -0.037 0.000 1.872 95 A HA 0.239 4.562 4.320 0.004 0.000 0.214 95 A C 2.510 180.036 177.584 -0.097 0.000 1.187 95 A CA 1.826 53.862 52.037 -0.001 0.000 0.614 95 A CB -1.042 18.011 19.000 0.088 0.000 0.826 95 A HN 1.033 nan 8.150 nan 0.000 0.442 96 A N -0.024 122.719 122.820 -0.128 0.000 1.940 96 A HA -0.195 4.127 4.320 0.004 0.000 0.219 96 A C 2.100 179.604 177.584 -0.134 0.000 1.176 96 A CA 1.917 53.856 52.037 -0.163 0.000 0.631 96 A CB -0.454 18.108 19.000 -0.730 0.000 0.814 96 A HN 0.551 nan 8.150 nan 0.000 0.446 97 K N -1.026 119.186 120.400 -0.315 0.000 2.097 97 K HA -0.167 4.156 4.320 0.004 0.000 0.206 97 K C 2.324 178.931 176.600 0.011 0.000 1.049 97 K CA 1.447 57.556 56.287 -0.298 0.000 0.933 97 K CB -0.133 31.953 32.500 -0.690 0.000 0.717 97 K HN 0.344 nan 8.250 nan 0.000 0.442 98 R N 1.406 121.870 120.500 -0.060 0.000 2.081 98 R HA -0.091 4.252 4.340 0.004 0.000 0.235 98 R C 1.867 178.050 176.300 -0.196 0.000 1.131 98 R CA 1.396 57.486 56.100 -0.016 0.000 0.960 98 R CB -0.827 29.505 30.300 0.053 0.000 0.856 98 R HN -0.039 nan 8.270 nan 0.000 0.436 99 V N 1.007 120.601 119.914 -0.534 0.000 2.343 99 V HA -0.194 3.929 4.120 0.004 0.000 0.247 99 V C 2.335 178.221 176.094 -0.346 0.000 1.051 99 V CA 1.997 63.726 62.300 -0.952 0.000 1.036 99 V CB -1.007 30.107 31.823 -1.182 0.000 0.654 99 V HN 0.543 nan 8.190 nan 0.000 0.451 100 A N -0.665 122.150 122.820 -0.009 0.000 2.121 100 A HA -0.150 4.172 4.320 0.004 0.000 0.218 100 A C 2.300 179.932 177.584 0.080 0.000 1.154 100 A CA 1.143 53.255 52.037 0.125 0.000 0.679 100 A CB -0.530 18.705 19.000 0.392 0.000 0.795 100 A HN 0.464 nan 8.150 nan 0.000 0.458 101 R N -0.325 120.230 120.500 0.091 0.000 2.323 101 R HA -0.001 4.341 4.340 0.004 0.000 0.198 101 R C -0.522 175.807 176.300 0.047 0.000 0.988 101 R CA 0.212 56.359 56.100 0.078 0.000 1.041 101 R CB -0.101 30.272 30.300 0.122 0.000 0.926 101 R HN 0.485 nan 8.270 nan 0.000 0.476 102 D N -0.733 119.686 120.400 0.031 0.000 2.312 102 D HA 0.084 4.727 4.640 0.004 0.000 0.248 102 D C -1.289 175.010 176.300 -0.001 0.000 1.086 102 D CA -1.834 52.192 54.000 0.044 0.000 0.948 102 D CB 1.245 42.094 40.800 0.082 0.000 1.162 102 D HN -0.162 nan 8.370 nan 0.000 0.446 103 P HA -0.216 nan 4.420 nan 0.000 0.217 103 P C 0.823 178.102 177.300 -0.035 0.000 1.148 103 P CA 1.339 64.427 63.100 -0.020 0.000 0.828 103 P CB 0.295 31.986 31.700 -0.014 0.000 0.783 104 Q N -0.716 119.059 119.800 -0.042 0.000 2.224 104 Q HA 0.044 4.387 4.340 0.004 0.000 0.203 104 Q C 1.502 177.452 176.000 -0.084 0.000 0.970 104 Q CA 0.825 56.596 55.803 -0.053 0.000 0.865 104 Q CB -0.443 28.261 28.738 -0.057 0.000 0.922 104 Q HN 0.299 nan 8.270 nan 0.000 0.445 105 G N 1.102 109.846 108.800 -0.093 0.000 2.550 105 G HA2 -0.385 3.578 3.960 0.004 0.000 0.277 105 G HA3 -0.385 3.578 3.960 0.004 0.000 0.277 105 G C 0.520 175.324 174.900 -0.160 0.000 1.190 105 G CA 0.174 45.198 45.100 -0.126 0.000 0.971 105 G HN 0.339 nan 8.290 nan 0.000 0.559 106 I N 1.762 122.121 120.570 -0.351 0.000 2.454 106 I HA 0.012 4.184 4.170 0.004 0.000 0.254 106 I C 2.639 178.570 176.117 -0.310 0.000 1.156 106 I CA 1.906 62.876 61.300 -0.550 0.000 1.433 106 I CB -0.272 36.933 38.000 -1.325 0.000 1.082 106 I HN 0.485 nan 8.210 nan 0.000 0.432 107 R N 0.233 120.603 120.500 -0.217 0.000 2.328 107 R HA 0.010 4.353 4.340 0.004 0.000 0.207 107 R C 2.186 178.539 176.300 0.087 0.000 1.056 107 R CA 0.757 56.891 56.100 0.057 0.000 1.016 107 R CB -0.449 29.894 30.300 0.071 0.000 0.872 107 R HN 0.431 nan 8.270 nan 0.000 0.471 108 A N 0.533 123.349 122.820 -0.006 0.000 2.019 108 A HA -0.121 4.202 4.320 0.004 0.000 0.219 108 A C 0.321 177.844 177.584 -0.101 0.000 1.164 108 A CA 0.574 52.523 52.037 -0.147 0.000 0.644 108 A CB -0.144 18.603 19.000 -0.421 0.000 0.805 108 A HN 0.299 nan 8.150 nan 0.000 0.449 109 W N 0.219 121.541 121.300 0.037 0.000 2.308 109 W HA 0.367 5.029 4.660 0.004 0.000 0.311 109 W C 0.604 177.214 176.519 0.150 0.000 1.088 109 W CA -0.767 56.641 57.345 0.106 0.000 1.309 109 W CB 1.098 30.632 29.460 0.124 0.000 1.229 109 W HN -0.020 nan 8.180 nan 0.000 0.427 110 V N 3.725 123.816 119.914 0.294 0.000 2.469 110 V HA -0.332 3.791 4.120 0.004 0.000 0.251 110 V C 2.305 178.518 176.094 0.198 0.000 1.064 110 V CA 2.450 64.874 62.300 0.207 0.000 1.066 110 V CB -0.990 30.910 31.823 0.129 0.000 0.667 110 V HN 0.717 nan 8.190 nan 0.000 0.461 111 A N -0.879 122.087 122.820 0.243 0.000 1.978 111 A HA -0.286 4.036 4.320 0.004 0.000 0.220 111 A C 1.936 179.598 177.584 0.129 0.000 1.170 111 A CA 1.922 54.060 52.037 0.168 0.000 0.636 111 A CB -0.840 18.294 19.000 0.224 0.000 0.810 111 A HN 0.754 nan 8.150 nan 0.000 0.448 112 W N 0.638 121.979 121.300 0.068 0.000 2.381 112 W HA -0.160 4.502 4.660 0.005 0.000 0.301 112 W C 2.256 178.761 176.519 -0.024 0.000 1.205 112 W CA 1.881 59.227 57.345 0.001 0.000 1.285 112 W CB -0.121 29.337 29.460 -0.003 0.000 1.133 112 W HN 0.256 nan 8.180 nan 0.000 0.521 113 R N 0.199 120.759 120.500 0.101 0.000 2.081 113 R HA -0.182 4.161 4.340 0.004 0.000 0.235 113 R C 1.946 178.118 176.300 -0.214 0.000 1.131 113 R CA 2.012 58.066 56.100 -0.077 0.000 0.960 113 R CB -0.746 29.609 30.300 0.092 0.000 0.856 113 R HN 0.173 nan 8.270 nan 0.000 0.436 114 N N 0.058 118.665 118.700 -0.156 0.000 2.171 114 N HA -0.094 4.648 4.740 0.004 0.000 0.184 114 N C 1.291 176.612 175.510 -0.315 0.000 1.021 114 N CA 1.189 54.121 53.050 -0.196 0.000 0.854 114 N CB 0.026 38.424 38.487 -0.148 0.000 0.994 114 N HN 0.211 nan 8.380 nan 0.000 0.426 115 R N -0.930 119.326 120.500 -0.408 0.000 2.335 115 R HA 0.355 4.698 4.340 0.004 0.000 0.210 115 R C 1.007 177.026 176.300 -0.468 0.000 0.892 115 R CA 0.167 55.927 56.100 -0.567 0.000 1.048 115 R CB -0.263 29.394 30.300 -1.071 0.000 1.067 115 R HN 0.252 nan 8.270 nan 0.000 0.524 116 c N 0.233 118.480 118.600 -0.589 0.000 2.683 116 c HA 0.183 4.755 4.570 0.004 0.000 0.491 116 c C 1.236 174.818 174.090 -0.846 0.000 1.342 116 c CA -0.403 55.525 56.329 -0.667 0.000 2.476 116 c CB 0.061 42.054 42.510 -0.861 0.000 3.150 116 c HN 0.428 nan 8.230 nan 0.000 0.551 117 Q N 2.137 121.147 119.800 -1.317 0.000 2.304 117 Q HA -0.016 4.327 4.340 0.004 0.000 0.301 117 Q C -0.022 175.720 176.000 -0.429 0.000 1.063 117 Q CA 0.993 56.163 55.803 -1.055 0.000 0.947 117 Q CB -0.096 28.108 28.738 -0.890 0.000 1.201 117 Q HN 0.680 nan 8.270 nan 0.000 0.389 118 N N 1.580 120.144 118.700 -0.228 0.000 2.714 118 N HA -0.250 4.493 4.740 0.004 0.000 0.250 118 N C -1.060 174.390 175.510 -0.101 0.000 1.117 118 N CA 0.770 53.752 53.050 -0.113 0.000 0.719 118 N CB -0.506 37.925 38.487 -0.093 0.000 1.081 118 N HN 0.562 nan 8.380 nan 0.000 0.557 119 R N -0.097 120.338 120.500 -0.107 0.000 2.939 119 R HA 0.341 4.684 4.340 0.004 0.000 0.254 119 R C -0.860 175.440 176.300 0.000 0.000 1.123 119 R CA -0.914 55.151 56.100 -0.059 0.000 1.020 119 R CB 0.806 31.063 30.300 -0.072 0.000 1.206 119 R HN -0.047 nan 8.270 nan 0.000 0.491 120 D N 1.672 122.084 120.400 0.020 0.000 2.365 120 D HA 0.087 4.730 4.640 0.004 0.000 0.237 120 D C 0.617 176.972 176.300 0.093 0.000 1.190 120 D CA -0.218 53.808 54.000 0.043 0.000 0.867 120 D CB 1.268 42.080 40.800 0.020 0.000 1.050 120 D HN 0.377 nan 8.370 nan 0.000 0.491 121 V N 1.989 121.993 119.914 0.150 0.000 3.542 121 V HA 0.242 4.364 4.120 0.004 0.000 0.296 121 V C 1.825 178.082 176.094 0.270 0.000 1.364 121 V CA -0.152 62.334 62.300 0.311 0.000 1.118 121 V CB -0.379 31.649 31.823 0.342 0.000 0.972 121 V HN 0.319 nan 8.190 nan 0.000 0.430 122 R N 1.835 122.412 120.500 0.128 0.000 2.127 122 R HA -0.192 4.151 4.340 0.004 0.000 0.238 122 R C 2.384 178.715 176.300 0.051 0.000 1.134 122 R CA 1.980 58.135 56.100 0.092 0.000 0.975 122 R CB -0.349 29.982 30.300 0.052 0.000 0.865 122 R HN 0.883 nan 8.270 nan 0.000 0.447 123 Q N -0.251 119.523 119.800 -0.044 0.000 2.234 123 Q HA -0.213 4.130 4.340 0.004 0.000 0.206 123 Q C 1.056 176.952 176.000 -0.173 0.000 0.980 123 Q CA 1.660 57.367 55.803 -0.161 0.000 0.869 123 Q CB -0.464 28.095 28.738 -0.299 0.000 0.912 123 Q HN 0.427 nan 8.270 nan 0.000 0.436 124 Y N 1.008 121.362 120.300 0.090 0.000 2.439 124 Y HA -0.043 4.509 4.550 0.003 0.000 0.292 124 Y C 2.112 178.054 175.900 0.069 0.000 1.130 124 Y CA 1.056 59.217 58.100 0.103 0.000 1.254 124 Y CB 0.388 38.933 38.460 0.142 0.000 1.000 124 Y HN 0.244 nan 8.280 nan 0.000 0.554 125 V N -3.714 116.303 119.914 0.171 0.000 3.432 125 V HA 0.255 4.378 4.120 0.004 0.000 0.298 125 V C 0.187 176.318 176.094 0.062 0.000 1.464 125 V CA -0.465 61.899 62.300 0.107 0.000 1.046 125 V CB -0.165 31.724 31.823 0.111 0.000 0.887 125 V HN -0.090 nan 8.190 nan 0.000 0.441 126 Q N 1.779 121.606 119.800 0.045 0.000 2.311 126 Q HA 0.519 4.862 4.340 0.004 0.000 0.272 126 Q C 1.372 177.383 176.000 0.019 0.000 1.012 126 Q CA 1.772 57.590 55.803 0.025 0.000 0.891 126 Q CB 0.705 29.449 28.738 0.010 0.000 1.201 126 Q HN 0.992 nan 8.270 nan 0.000 0.391 127 G N 1.777 110.587 108.800 0.017 0.000 2.179 127 G HA2 -0.320 3.643 3.960 0.004 0.000 0.260 127 G HA3 -0.320 3.643 3.960 0.004 0.000 0.260 127 G C 0.795 175.703 174.900 0.013 0.000 0.977 127 G CA 0.317 45.425 45.100 0.013 0.000 0.641 127 G HN 0.700 nan 8.290 nan 0.000 0.533 128 c N 0.662 119.272 118.600 0.017 0.000 2.618 128 c HA 0.533 5.105 4.570 0.004 0.000 0.264 128 c C 2.338 176.435 174.090 0.013 0.000 1.334 128 c CA 0.663 57.000 56.329 0.014 0.000 1.731 128 c CB -0.947 41.571 42.510 0.015 0.000 1.852 128 c HN 2.079 nan 8.230 nan 0.000 0.566 129 G N 1.196 110.005 108.800 0.015 0.000 2.176 129 G HA2 -0.163 3.800 3.960 0.004 0.000 0.252 129 G HA3 -0.163 3.800 3.960 0.004 0.000 0.252 129 G C 0.047 174.956 174.900 0.016 0.000 1.024 129 G CA 0.617 45.725 45.100 0.014 0.000 0.755 129 G HN 0.920 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556