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 3ejv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TXADETIILN VLGQYTRAHD RRDPDAXAAL FAPEATIEIV DAVGGASRSI DATA SEQUENCE SRLEGRDAIR VAVRQXXAPH GYRAWSQNVV NAPIIVIEGD HAVLDAQFXV DATA SEQUENCE FSILAAEVPD GGWPTGTFGA QGRIVPIEAG QYRLTLRTVA DGWVISAXRI DATA SEQUENCE EHRLPXAFG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 5 D N 0.745 121.188 120.400 0.072 0.000 2.133 5 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 5 D C 1.449 177.642 176.300 -0.179 0.000 0.997 5 D CA 2.206 56.247 54.000 0.067 0.000 0.840 5 D CB 0.155 41.061 40.800 0.178 0.000 0.947 5 D HN 0.729 nan 8.370 nan 0.000 0.452 6 E N -0.146 119.971 120.200 -0.138 0.000 2.110 6 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 6 E C 2.141 178.659 176.600 -0.138 0.000 0.988 6 E CA 1.336 57.633 56.400 -0.171 0.000 0.804 6 E CB -0.254 29.383 29.700 -0.104 0.000 0.745 6 E HN 0.197 nan 8.360 nan 0.000 0.458 7 T N 1.149 115.657 114.554 -0.077 0.000 2.737 7 T HA -0.095 4.255 4.350 -0.001 0.000 0.265 7 T C 1.743 176.414 174.700 -0.048 0.000 1.038 7 T CA 0.875 62.946 62.100 -0.048 0.000 1.144 7 T CB -0.105 68.754 68.868 -0.015 0.000 0.866 7 T HN 0.046 nan 8.240 nan 0.000 0.434 8 I N 1.149 121.698 120.570 -0.035 0.000 2.208 8 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 8 I C 2.345 178.416 176.117 -0.077 0.000 1.097 8 I CA 1.238 62.542 61.300 0.006 0.000 1.363 8 I CB -1.231 36.860 38.000 0.152 0.000 1.051 8 I HN 0.279 nan 8.210 nan 0.000 0.413 9 I N 0.402 120.818 120.570 -0.256 0.000 2.226 9 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 9 I C 2.562 178.576 176.117 -0.172 0.000 1.100 9 I CA 1.228 62.339 61.300 -0.316 0.000 1.374 9 I CB -0.267 37.412 38.000 -0.534 0.000 1.057 9 I HN 0.134 nan 8.210 nan 0.000 0.413 10 L N 0.414 121.556 121.223 -0.134 0.000 2.131 10 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 10 L C 2.196 179.041 176.870 -0.042 0.000 1.092 10 L CA 0.972 55.765 54.840 -0.079 0.000 0.759 10 L CB -0.697 41.326 42.059 -0.060 0.000 0.903 10 L HN 0.316 nan 8.230 nan 0.000 0.435 11 N N -0.288 118.392 118.700 -0.033 0.000 2.166 11 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 11 N C 1.887 177.397 175.510 0.001 0.000 1.019 11 N CA 1.147 54.195 53.050 -0.004 0.000 0.856 11 N CB -0.454 38.039 38.487 0.010 0.000 0.993 11 N HN 0.098 nan 8.380 nan 0.000 0.426 12 V N 1.269 121.171 119.914 -0.020 0.000 2.295 12 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 12 V C 2.364 178.448 176.094 -0.017 0.000 1.049 12 V CA 1.106 63.391 62.300 -0.024 0.000 1.024 12 V CB -0.587 31.201 31.823 -0.058 0.000 0.648 12 V HN 0.200 nan 8.190 nan 0.000 0.447 13 L N 1.326 122.521 121.223 -0.047 0.000 2.042 13 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 13 L C 2.339 179.243 176.870 0.056 0.000 1.076 13 L CA 2.465 57.283 54.840 -0.038 0.000 0.749 13 L CB -1.256 40.767 42.059 -0.061 0.000 0.893 13 L HN 0.291 nan 8.230 nan 0.000 0.432 14 G N -1.693 107.135 108.800 0.047 0.000 2.422 14 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 14 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 14 G C 1.446 176.399 174.900 0.088 0.000 1.146 14 G CA 0.717 45.859 45.100 0.070 0.000 0.769 14 G HN 0.549 nan 8.290 nan 0.000 0.547 15 Q N -1.056 118.789 119.800 0.075 0.000 2.167 15 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 15 Q C 2.172 178.228 176.000 0.092 0.000 0.970 15 Q CA 1.167 57.014 55.803 0.073 0.000 0.855 15 Q CB -0.281 28.488 28.738 0.052 0.000 0.911 15 Q HN 0.650 nan 8.270 nan 0.000 0.438 16 Y N 1.601 121.887 120.300 -0.022 0.000 2.145 16 Y HA -0.273 4.276 4.550 -0.002 0.000 0.286 16 Y C 2.683 178.593 175.900 0.017 0.000 1.145 16 Y CA 2.037 60.120 58.100 -0.027 0.000 1.148 16 Y CB -0.462 37.926 38.460 -0.119 0.000 0.981 16 Y HN 0.216 nan 8.280 nan 0.000 0.507 17 T N -1.313 113.382 114.554 0.234 0.000 2.821 17 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 17 T C 1.932 176.692 174.700 0.100 0.000 1.046 17 T CA 1.121 63.312 62.100 0.153 0.000 1.139 17 T CB -0.283 68.676 68.868 0.152 0.000 0.871 17 T HN 0.190 nan 8.240 nan 0.000 0.454 18 R N 1.971 122.528 120.500 0.095 0.000 2.073 18 R HA 0.198 4.537 4.340 -0.001 0.000 0.234 18 R C 2.915 179.250 176.300 0.058 0.000 1.134 18 R CA 1.571 57.731 56.100 0.100 0.000 0.952 18 R CB -1.604 28.759 30.300 0.105 0.000 0.850 18 R HN 0.609 nan 8.270 nan 0.000 0.433 19 A N 1.175 123.999 122.820 0.007 0.000 1.898 19 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 19 A C 2.176 179.703 177.584 -0.096 0.000 1.181 19 A CA 1.530 53.541 52.037 -0.043 0.000 0.620 19 A CB -0.797 18.158 19.000 -0.075 0.000 0.819 19 A HN 0.423 nan 8.150 nan 0.000 0.442 20 H N 0.374 119.295 119.070 -0.249 0.000 2.290 20 H HA -0.156 4.399 4.556 -0.001 0.000 0.298 20 H C 1.135 176.340 175.328 -0.205 0.000 1.087 20 H CA 2.075 57.974 56.048 -0.249 0.000 1.291 20 H CB -0.176 29.449 29.762 -0.229 0.000 1.369 20 H HN 0.389 nan 8.280 nan 0.000 0.492 21 D N 0.235 120.637 120.400 0.004 0.000 2.224 21 D HA -0.054 4.585 4.640 -0.001 0.000 0.205 21 D C 2.405 178.335 176.300 -0.617 0.000 0.965 21 D CA 0.506 54.352 54.000 -0.256 0.000 0.852 21 D CB -0.182 40.473 40.800 -0.243 0.000 0.947 21 D HN 0.387 nan 8.370 nan 0.000 0.494 22 R N 0.214 120.523 120.500 -0.319 0.000 2.276 22 R HA 0.107 4.446 4.340 -0.001 0.000 0.203 22 R C 0.138 176.377 176.300 -0.101 0.000 1.017 22 R CA -0.003 56.004 56.100 -0.154 0.000 1.010 22 R CB 0.237 30.606 30.300 0.116 0.000 0.900 22 R HN -0.112 nan 8.270 nan 0.000 0.469 23 R N 1.448 121.825 120.500 -0.205 0.000 3.336 23 R HA -0.160 4.179 4.340 -0.001 0.000 0.260 23 R C -1.000 175.248 176.300 -0.087 0.000 1.032 23 R CA 0.636 56.616 56.100 -0.200 0.000 0.693 23 R CB -2.326 27.833 30.300 -0.235 0.000 1.134 23 R HN 0.280 nan 8.270 nan 0.000 0.433 24 D N 1.012 121.374 120.400 -0.064 0.000 2.467 24 D HA 0.220 4.859 4.640 -0.001 0.000 0.220 24 D C -0.870 175.409 176.300 -0.035 0.000 1.103 24 D CA -2.218 51.772 54.000 -0.016 0.000 0.886 24 D CB 1.083 41.896 40.800 0.021 0.000 1.025 24 D HN 0.060 nan 8.370 nan 0.000 0.514 25 P HA -0.078 nan 4.420 nan 0.000 0.219 25 P C 0.592 177.882 177.300 -0.016 0.000 1.150 25 P CA 0.691 63.765 63.100 -0.042 0.000 0.814 25 P CB 0.768 32.442 31.700 -0.042 0.000 0.787 26 D N 0.256 120.656 120.400 -0.000 0.000 2.137 26 D HA 0.029 4.668 4.640 -0.001 0.000 0.202 26 D C 1.428 177.746 176.300 0.030 0.000 0.970 26 D CA 0.587 54.596 54.000 0.015 0.000 0.837 26 D CB -0.531 40.279 40.800 0.016 0.000 0.981 26 D HN 0.125 nan 8.370 nan 0.000 0.475 30 A N 0.407 123.312 122.820 0.142 0.000 2.125 30 A HA 0.168 4.487 4.320 -0.001 0.000 0.219 30 A C 1.737 179.379 177.584 0.096 0.000 1.156 30 A CA 1.513 53.612 52.037 0.103 0.000 0.671 30 A CB -0.688 18.350 19.000 0.064 0.000 0.794 30 A HN 0.597 nan 8.150 nan 0.000 0.459 31 L N -1.917 119.372 121.223 0.111 0.000 2.492 31 L HA 0.136 4.475 4.340 -0.001 0.000 0.223 31 L C -0.087 176.666 176.870 -0.195 0.000 1.132 31 L CA -0.060 54.750 54.840 -0.050 0.000 0.850 31 L CB -0.188 41.794 42.059 -0.130 0.000 0.966 31 L HN 0.270 nan 8.230 nan 0.000 0.454 32 F N -0.014 119.961 119.950 0.041 0.000 2.458 32 F HA 0.563 5.090 4.527 -0.000 0.000 0.330 32 F C 0.821 176.636 175.800 0.025 0.000 1.082 32 F CA -1.144 56.878 58.000 0.036 0.000 0.995 32 F CB 0.926 39.946 39.000 0.033 0.000 1.170 32 F HN -0.235 nan 8.300 nan 0.000 0.478 33 A N 3.662 126.596 122.820 0.190 0.000 2.520 33 A HA 0.229 4.548 4.320 -0.001 0.000 0.235 33 A C -1.697 175.963 177.584 0.127 0.000 1.065 33 A CA -0.910 51.199 52.037 0.121 0.000 0.764 33 A CB -0.249 18.806 19.000 0.092 0.000 1.002 33 A HN 0.637 nan 8.150 nan 0.000 0.502 34 P HA -0.206 nan 4.420 nan 0.000 0.216 34 P C 0.997 178.325 177.300 0.046 0.000 1.154 34 P CA 1.837 64.970 63.100 0.056 0.000 0.865 34 P CB 0.166 31.887 31.700 0.035 0.000 0.789 35 E N -1.002 119.228 120.200 0.050 0.000 2.444 35 E HA 0.197 4.546 4.350 -0.001 0.000 0.191 35 E C 0.418 177.047 176.600 0.049 0.000 1.041 35 E CA -0.221 56.201 56.400 0.038 0.000 0.883 35 E CB -0.476 29.245 29.700 0.035 0.000 1.024 35 E HN 0.011 nan 8.360 nan 0.000 0.470 36 A N 1.592 124.462 122.820 0.084 0.000 2.425 36 A HA 0.362 4.681 4.320 -0.001 0.000 0.242 36 A C 0.507 178.117 177.584 0.042 0.000 1.077 36 A CA 0.299 52.408 52.037 0.120 0.000 0.781 36 A CB 0.136 19.309 19.000 0.290 0.000 1.020 36 A HN 0.350 nan 8.150 nan 0.000 0.494 37 T N -0.599 113.988 114.554 0.055 0.000 2.885 37 T HA 0.691 5.040 4.350 -0.001 0.000 0.285 37 T C -0.416 174.298 174.700 0.023 0.000 1.019 37 T CA -0.477 61.627 62.100 0.007 0.000 1.010 37 T CB 0.918 69.797 68.868 0.019 0.000 1.022 37 T HN 0.407 nan 8.240 nan 0.000 0.466 38 I N 1.999 122.552 120.570 -0.029 0.000 2.362 38 I HA 0.353 4.523 4.170 -0.001 0.000 0.289 38 I C 0.269 176.398 176.117 0.020 0.000 0.994 38 I CA -0.709 60.596 61.300 0.008 0.000 1.158 38 I CB 1.635 39.614 38.000 -0.035 0.000 1.315 38 I HN 0.760 nan 8.210 nan 0.000 0.451 39 E N 7.899 128.127 120.200 0.047 0.000 2.115 39 E HA 0.445 4.794 4.350 -0.001 0.000 0.282 39 E C -1.081 175.565 176.600 0.077 0.000 0.987 39 E CA -0.561 55.869 56.400 0.051 0.000 0.797 39 E CB 1.056 30.786 29.700 0.050 0.000 1.086 39 E HN 0.525 nan 8.360 nan 0.000 0.397 40 I N 4.800 125.423 120.570 0.087 0.000 2.336 40 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 40 I C -0.588 175.618 176.117 0.149 0.000 0.991 40 I CA -0.928 60.458 61.300 0.144 0.000 1.227 40 I CB 1.609 39.717 38.000 0.179 0.000 1.366 40 I HN 0.257 nan 8.210 nan 0.000 0.466 41 V N 4.073 124.091 119.914 0.173 0.000 2.789 41 V HA 0.235 4.354 4.120 -0.001 0.000 0.311 41 V C -0.634 175.569 176.094 0.183 0.000 1.073 41 V CA -0.716 61.670 62.300 0.143 0.000 0.921 41 V CB 2.349 34.232 31.823 0.101 0.000 1.009 41 V HN 0.701 nan 8.190 nan 0.000 0.426 42 D N 3.205 123.693 120.400 0.146 0.000 2.339 42 D HA 0.507 5.146 4.640 -0.001 0.000 0.241 42 D C 0.503 176.858 176.300 0.092 0.000 1.183 42 D CA 0.128 54.208 54.000 0.133 0.000 0.859 42 D CB 1.694 42.554 40.800 0.100 0.000 1.067 42 D HN 0.686 nan 8.370 nan 0.000 0.484 43 A N 3.767 126.640 122.820 0.087 0.000 2.503 43 A HA 0.248 4.567 4.320 -0.001 0.000 0.263 43 A C 0.336 177.937 177.584 0.029 0.000 1.258 43 A CA -0.401 51.666 52.037 0.049 0.000 0.936 43 A CB 0.112 19.134 19.000 0.036 0.000 1.070 43 A HN 0.439 nan 8.150 nan 0.000 0.522 44 V N 0.693 120.627 119.914 0.033 0.000 2.617 44 V HA 0.336 4.455 4.120 -0.001 0.000 0.304 44 V C 1.681 177.781 176.094 0.009 0.000 1.040 44 V CA 1.488 63.797 62.300 0.014 0.000 1.149 44 V CB 0.040 31.872 31.823 0.014 0.000 0.914 44 V HN 1.194 nan 8.190 nan 0.000 0.487 45 G N 3.873 112.672 108.800 -0.001 0.000 2.168 45 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.257 45 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.257 45 G C 1.087 175.988 174.900 0.001 0.000 0.997 45 G CA 0.512 45.611 45.100 -0.001 0.000 0.708 45 G HN 2.387 nan 8.290 nan 0.000 0.520 46 G N -1.643 107.158 108.800 0.002 0.000 2.143 46 G HA2 0.166 4.126 3.960 -0.001 0.000 0.248 46 G HA3 0.166 4.126 3.960 -0.001 0.000 0.248 46 G C 0.945 175.852 174.900 0.012 0.000 0.991 46 G CA 1.097 46.200 45.100 0.005 0.000 0.689 46 G HN 2.294 nan 8.290 nan 0.000 0.522 47 A N -0.511 122.319 122.820 0.017 0.000 2.346 47 A HA 0.750 5.069 4.320 -0.001 0.000 0.255 47 A C 1.200 178.802 177.584 0.030 0.000 1.113 47 A CA 1.109 53.160 52.037 0.023 0.000 0.798 47 A CB 0.688 19.704 19.000 0.026 0.000 1.073 47 A HN 1.558 nan 8.150 nan 0.000 0.502 48 S N -0.529 115.191 115.700 0.032 0.000 2.472 48 S HA 0.318 4.787 4.470 -0.001 0.000 0.191 48 S C -0.433 174.192 174.600 0.042 0.000 1.244 48 S CA -0.502 57.721 58.200 0.039 0.000 1.227 48 S CB -0.461 62.758 63.200 0.032 0.000 1.381 48 S HN 0.615 nan 8.310 nan 0.000 0.394 49 R N 1.458 121.987 120.500 0.048 0.000 2.265 49 R HA 0.367 4.706 4.340 -0.001 0.000 0.314 49 R C 0.233 176.568 176.300 0.060 0.000 1.053 49 R CA -0.174 55.954 56.100 0.048 0.000 0.931 49 R CB 1.252 31.579 30.300 0.046 0.000 1.024 49 R HN 0.367 nan 8.270 nan 0.000 0.457 50 S N 2.740 118.469 115.700 0.049 0.000 2.525 50 S HA 0.061 4.530 4.470 -0.001 0.000 0.285 50 S C 1.246 175.880 174.600 0.056 0.000 1.283 50 S CA -0.301 57.929 58.200 0.050 0.000 1.072 50 S CB 0.293 63.511 63.200 0.031 0.000 0.867 50 S HN 0.554 nan 8.310 nan 0.000 0.492 51 I N 3.372 123.987 120.570 0.075 0.000 2.512 51 I HA 0.148 4.317 4.170 -0.001 0.000 0.247 51 I C 0.575 176.688 176.117 -0.007 0.000 1.094 51 I CA 0.242 61.585 61.300 0.071 0.000 1.427 51 I CB 0.134 38.229 38.000 0.159 0.000 1.149 51 I HN 0.442 nan 8.210 nan 0.000 0.438 52 S N -0.139 115.563 115.700 0.003 0.000 2.535 52 S HA 0.423 4.892 4.470 -0.001 0.000 0.272 52 S C -0.910 173.684 174.600 -0.010 0.000 1.149 52 S CA -0.703 57.474 58.200 -0.039 0.000 0.888 52 S CB 2.695 65.843 63.200 -0.086 0.000 1.110 52 S HN 0.173 nan 8.310 nan 0.000 0.463 53 R N 2.679 123.165 120.500 -0.023 0.000 2.360 53 R HA 0.600 4.939 4.340 -0.001 0.000 0.318 53 R C -1.630 174.648 176.300 -0.036 0.000 0.950 53 R CA -0.576 55.514 56.100 -0.016 0.000 0.837 53 R CB 0.431 30.726 30.300 -0.009 0.000 1.165 53 R HN 0.617 nan 8.270 nan 0.000 0.458 54 L N 4.615 125.812 121.223 -0.044 0.000 2.276 54 L HA 0.409 4.749 4.340 -0.001 0.000 0.286 54 L C -0.307 176.518 176.870 -0.075 0.000 1.024 54 L CA -0.418 54.378 54.840 -0.072 0.000 0.826 54 L CB 1.662 43.660 42.059 -0.101 0.000 1.211 54 L HN 0.571 nan 8.230 nan 0.000 0.422 55 E N 3.327 123.490 120.200 -0.062 0.000 2.073 55 E HA 0.574 4.924 4.350 -0.001 0.000 0.269 55 E C 0.218 176.785 176.600 -0.055 0.000 0.917 55 E CA -0.410 55.962 56.400 -0.047 0.000 0.757 55 E CB 1.764 31.447 29.700 -0.028 0.000 1.111 55 E HN 0.786 nan 8.360 nan 0.000 0.410 56 G N 2.177 110.939 108.800 -0.064 0.000 2.707 56 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.686 56 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.686 56 G C 0.324 175.166 174.900 -0.097 0.000 1.315 56 G CA -0.658 44.407 45.100 -0.057 0.000 0.832 56 G HN 0.615 nan 8.290 nan 0.000 0.573 57 R N -0.161 120.299 120.500 -0.067 0.000 2.081 57 R HA -0.059 4.280 4.340 -0.001 0.000 0.235 57 R C 2.034 178.288 176.300 -0.078 0.000 1.131 57 R CA 1.801 57.855 56.100 -0.078 0.000 0.960 57 R CB -0.222 30.070 30.300 -0.015 0.000 0.856 57 R HN 0.604 nan 8.270 nan 0.000 0.436 58 D N 0.595 120.962 120.400 -0.055 0.000 2.117 58 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 58 D C 1.819 178.078 176.300 -0.067 0.000 0.987 58 D CA 1.526 55.495 54.000 -0.051 0.000 0.829 58 D CB -0.229 40.549 40.800 -0.037 0.000 0.961 58 D HN 0.245 nan 8.370 nan 0.000 0.460 59 A N 0.714 123.488 122.820 -0.077 0.000 1.902 59 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 59 A C 2.389 179.906 177.584 -0.112 0.000 1.181 59 A CA 0.917 52.903 52.037 -0.086 0.000 0.623 59 A CB -0.696 18.254 19.000 -0.083 0.000 0.818 59 A HN 0.206 nan 8.150 nan 0.000 0.443 60 I N -0.942 119.535 120.570 -0.155 0.000 2.179 60 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 60 I C 2.795 178.829 176.117 -0.138 0.000 1.088 60 I CA 1.403 62.583 61.300 -0.200 0.000 1.357 60 I CB -0.374 37.408 38.000 -0.364 0.000 1.051 60 I HN 0.295 nan 8.210 nan 0.000 0.409 61 R N 0.235 120.671 120.500 -0.107 0.000 2.083 61 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 61 R C 2.330 178.587 176.300 -0.071 0.000 1.137 61 R CA 1.428 57.482 56.100 -0.076 0.000 0.951 61 R CB -0.563 29.705 30.300 -0.053 0.000 0.851 61 R HN 0.225 nan 8.270 nan 0.000 0.434 62 V N 1.022 120.895 119.914 -0.068 0.000 2.343 62 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 62 V C 2.432 178.486 176.094 -0.067 0.000 1.051 62 V CA 1.925 64.188 62.300 -0.061 0.000 1.036 62 V CB -0.676 31.113 31.823 -0.057 0.000 0.654 62 V HN 0.416 nan 8.190 nan 0.000 0.451 63 A N -0.325 122.448 122.820 -0.078 0.000 1.972 63 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 63 A C 2.370 179.910 177.584 -0.072 0.000 1.169 63 A CA 1.766 53.759 52.037 -0.073 0.000 0.635 63 A CB -0.608 18.346 19.000 -0.076 0.000 0.810 63 A HN 0.346 nan 8.150 nan 0.000 0.446 64 V N -0.094 119.765 119.914 -0.092 0.000 2.469 64 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 64 V C 2.679 178.703 176.094 -0.116 0.000 1.064 64 V CA 2.452 64.679 62.300 -0.121 0.000 1.066 64 V CB -0.743 31.002 31.823 -0.129 0.000 0.667 64 V HN 0.670 nan 8.190 nan 0.000 0.461 65 R N -0.128 120.322 120.500 -0.084 0.000 2.075 65 R HA 0.050 4.389 4.340 -0.001 0.000 0.220 65 R C 1.500 177.771 176.300 -0.048 0.000 1.118 65 R CA 0.975 57.034 56.100 -0.068 0.000 0.986 65 R CB -0.146 30.124 30.300 -0.050 0.000 0.884 65 R HN 0.606 nan 8.270 nan 0.000 0.439 70 P HA 0.325 nan 4.420 nan 0.000 0.269 70 P C -0.708 176.576 177.300 -0.027 0.000 1.215 70 P CA 0.123 63.165 63.100 -0.096 0.000 0.780 70 P CB 0.228 31.933 31.700 0.007 0.000 0.898 71 H N 0.572 119.702 119.070 0.101 0.000 2.742 71 H HA 0.233 4.788 4.556 -0.001 0.000 0.302 71 H C 1.329 176.800 175.328 0.239 0.000 1.069 71 H CA -0.199 55.912 56.048 0.106 0.000 1.446 71 H CB -0.006 29.762 29.762 0.010 0.000 1.462 71 H HN 0.506 nan 8.280 nan 0.000 0.499 72 G N 1.529 110.512 108.800 0.305 0.000 2.630 72 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.236 72 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.236 72 G C 0.210 175.294 174.900 0.306 0.000 1.248 72 G CA -0.185 45.091 45.100 0.293 0.000 0.844 72 G HN 0.672 nan 8.290 nan 0.000 0.588 73 Y N -0.133 120.234 120.300 0.112 0.000 2.529 73 Y HA 0.103 4.652 4.550 -0.001 0.000 0.290 73 Y C 2.768 178.716 175.900 0.080 0.000 1.177 73 Y CA 0.326 58.492 58.100 0.110 0.000 1.305 73 Y CB 0.317 38.832 38.460 0.092 0.000 1.047 73 Y HN 0.478 nan 8.280 nan 0.000 0.522 74 R N -0.555 119.970 120.500 0.042 0.000 2.300 74 R HA 0.296 4.635 4.340 -0.001 0.000 0.199 74 R C 0.739 177.019 176.300 -0.034 0.000 0.920 74 R CA 0.300 56.398 56.100 -0.004 0.000 1.046 74 R CB 0.268 30.591 30.300 0.039 0.000 0.984 74 R HN 0.058 nan 8.270 nan 0.000 0.493 75 A N 0.105 122.901 122.820 -0.039 0.000 2.293 75 A HA 0.445 4.764 4.320 -0.001 0.000 0.302 75 A C -0.910 176.570 177.584 -0.172 0.000 1.119 75 A CA -0.380 51.639 52.037 -0.029 0.000 0.823 75 A CB 0.846 19.890 19.000 0.072 0.000 1.097 75 A HN 0.340 nan 8.150 nan 0.000 0.491 76 W N -0.352 120.631 121.300 -0.528 0.000 2.962 76 W HA 0.522 5.182 4.660 -0.001 0.000 0.405 76 W C -0.822 175.500 176.519 -0.328 0.000 1.121 76 W CA 0.099 56.977 57.345 -0.778 0.000 1.164 76 W CB 1.586 30.825 29.460 -0.369 0.000 1.489 76 W HN 1.130 nan 8.180 nan 0.000 0.599 77 S N 0.892 116.385 115.700 -0.346 0.000 2.596 77 S HA 0.503 4.972 4.470 -0.001 0.000 0.270 77 S C -1.517 173.102 174.600 0.032 0.000 1.155 77 S CA -0.841 57.359 58.200 0.000 0.000 0.827 77 S CB 2.504 65.789 63.200 0.143 0.000 1.130 77 S HN 0.432 nan 8.310 nan 0.000 0.467 78 Q N 0.866 120.779 119.800 0.190 0.000 2.292 78 Q HA 0.427 4.767 4.340 -0.001 0.000 0.270 78 Q C -1.763 174.384 176.000 0.244 0.000 1.024 78 Q CA -0.509 55.412 55.803 0.198 0.000 0.768 78 Q CB 1.437 30.278 28.738 0.172 0.000 1.250 78 Q HN 0.696 nan 8.270 nan 0.000 0.447 79 N N 3.840 122.635 118.700 0.159 0.000 2.558 79 N HA 0.168 4.907 4.740 -0.001 0.000 0.233 79 N C -1.335 174.275 175.510 0.167 0.000 1.038 79 N CA -0.121 52.992 53.050 0.104 0.000 0.934 79 N CB 1.033 39.422 38.487 -0.162 0.000 1.175 79 N HN 0.372 nan 8.380 nan 0.000 0.512 80 V N 4.802 124.859 119.914 0.238 0.000 2.287 80 V HA 0.071 4.191 4.120 -0.001 0.000 0.246 80 V C 0.655 176.857 176.094 0.180 0.000 1.165 80 V CA -0.682 61.740 62.300 0.203 0.000 1.088 80 V CB -0.157 31.821 31.823 0.259 0.000 1.242 80 V HN 0.407 nan 8.190 nan 0.000 0.497 81 V N 3.442 123.453 119.914 0.161 0.000 2.649 81 V HA 0.733 4.852 4.120 -0.001 0.000 0.292 81 V C -0.137 176.014 176.094 0.095 0.000 1.055 81 V CA -0.394 61.997 62.300 0.152 0.000 1.023 81 V CB 1.123 33.050 31.823 0.173 0.000 0.992 81 V HN 1.024 nan 8.190 nan 0.000 0.480 82 N N 1.519 120.260 118.700 0.069 0.000 2.961 82 N HA 0.637 5.376 4.740 -0.001 0.000 0.245 82 N C -0.353 175.169 175.510 0.020 0.000 1.404 82 N CA -0.464 52.610 53.050 0.040 0.000 0.880 82 N CB 1.432 39.941 38.487 0.037 0.000 1.461 82 N HN 2.105 nan 8.380 nan 0.000 0.510 83 A N -1.329 121.497 122.820 0.010 0.000 2.739 83 A HA -0.096 4.223 4.320 -0.001 0.000 0.296 83 A C -2.194 175.388 177.584 -0.002 0.000 1.488 83 A CA 0.421 52.458 52.037 -0.001 0.000 0.746 83 A CB -2.181 16.814 19.000 -0.008 0.000 1.047 83 A HN 0.765 nan 8.150 nan 0.000 0.477 84 P HA 0.520 nan 4.420 nan 0.000 0.271 84 P C -0.186 177.103 177.300 -0.019 0.000 1.218 84 P CA 0.211 63.305 63.100 -0.009 0.000 0.780 84 P CB 0.825 32.514 31.700 -0.018 0.000 0.901 85 I N 3.397 123.954 120.570 -0.022 0.000 2.436 85 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 85 I C 0.190 176.283 176.117 -0.040 0.000 1.010 85 I CA -0.821 60.463 61.300 -0.027 0.000 1.098 85 I CB 1.990 39.979 38.000 -0.018 0.000 1.266 85 I HN 0.268 nan 8.210 nan 0.000 0.434 86 I N 7.023 127.562 120.570 -0.052 0.000 2.498 86 I HA 0.570 4.739 4.170 -0.001 0.000 0.290 86 I C -1.416 174.663 176.117 -0.063 0.000 1.032 86 I CA -0.637 60.618 61.300 -0.076 0.000 1.073 86 I CB 1.830 39.763 38.000 -0.113 0.000 1.251 86 I HN 0.220 nan 8.210 nan 0.000 0.426 87 V N 8.285 128.163 119.914 -0.059 0.000 2.443 87 V HA 0.459 4.579 4.120 -0.001 0.000 0.293 87 V C -0.208 175.865 176.094 -0.036 0.000 1.021 87 V CA -0.424 61.855 62.300 -0.035 0.000 0.848 87 V CB 1.638 33.453 31.823 -0.013 0.000 0.998 87 V HN 0.497 nan 8.190 nan 0.000 0.424 88 I N 4.181 124.734 120.570 -0.028 0.000 2.354 88 I HA 0.481 4.650 4.170 -0.001 0.000 0.292 88 I C 0.046 176.202 176.117 0.066 0.000 0.989 88 I CA -0.221 61.084 61.300 0.008 0.000 1.188 88 I CB 1.541 39.532 38.000 -0.016 0.000 1.342 88 I HN 0.601 nan 8.210 nan 0.000 0.457 89 E N 5.170 125.440 120.200 0.117 0.000 2.331 89 E HA 0.438 4.787 4.350 -0.001 0.000 0.243 89 E C 0.446 177.140 176.600 0.156 0.000 0.925 89 E CA -0.271 56.195 56.400 0.110 0.000 0.760 89 E CB 1.598 31.346 29.700 0.081 0.000 1.254 89 E HN 0.894 nan 8.360 nan 0.000 0.419 90 G N 3.715 112.602 108.800 0.145 0.000 2.557 90 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.292 90 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.292 90 G C 0.326 175.338 174.900 0.187 0.000 1.162 90 G CA 0.316 45.499 45.100 0.138 0.000 0.964 90 G HN 0.615 nan 8.290 nan 0.000 0.541 91 D N 1.473 121.959 120.400 0.144 0.000 2.388 91 D HA 0.286 4.925 4.640 -0.001 0.000 0.221 91 D C 0.231 176.541 176.300 0.017 0.000 1.133 91 D CA 0.307 54.299 54.000 -0.013 0.000 0.831 91 D CB 0.296 41.018 40.800 -0.130 0.000 0.962 91 D HN 0.441 nan 8.370 nan 0.000 0.502 92 H N -0.099 119.123 119.070 0.252 0.000 2.747 92 H HA 0.663 5.218 4.556 -0.001 0.000 0.371 92 H C -0.603 174.906 175.328 0.302 0.000 1.161 92 H CA -0.542 55.687 56.048 0.301 0.000 1.167 92 H CB 2.099 31.947 29.762 0.143 0.000 1.732 92 H HN -0.033 nan 8.280 nan 0.000 0.544 93 A N 1.627 124.636 122.820 0.316 0.000 2.539 93 A HA 0.683 5.002 4.320 -0.001 0.000 0.296 93 A C -1.517 176.087 177.584 0.033 0.000 1.073 93 A CA -0.602 51.461 52.037 0.045 0.000 0.700 93 A CB 1.346 20.156 19.000 -0.316 0.000 1.296 93 A HN 0.424 nan 8.150 nan 0.000 0.405 94 V N 1.486 121.392 119.914 -0.013 0.000 2.540 94 V HA 0.625 4.745 4.120 -0.001 0.000 0.302 94 V C -1.077 174.984 176.094 -0.055 0.000 1.035 94 V CA -0.489 61.802 62.300 -0.014 0.000 0.873 94 V CB 1.454 33.283 31.823 0.009 0.000 0.992 94 V HN 0.868 nan 8.190 nan 0.000 0.428 95 L N 4.234 125.421 121.223 -0.060 0.000 2.356 95 L HA 0.677 5.016 4.340 -0.001 0.000 0.277 95 L C -0.809 176.042 176.870 -0.031 0.000 0.996 95 L CA 0.167 54.966 54.840 -0.068 0.000 0.822 95 L CB 1.701 43.697 42.059 -0.106 0.000 1.256 95 L HN 0.719 nan 8.230 nan 0.000 0.413 96 D N 4.316 124.707 120.400 -0.015 0.000 2.308 96 D HA 0.708 5.348 4.640 -0.001 0.000 0.242 96 D C -1.459 174.853 176.300 0.020 0.000 1.059 96 D CA -0.156 53.852 54.000 0.013 0.000 0.830 96 D CB 2.223 43.028 40.800 0.008 0.000 1.161 96 D HN 0.788 nan 8.370 nan 0.000 0.494 97 A N 3.645 126.500 122.820 0.058 0.000 2.414 97 A HA 0.437 4.756 4.320 -0.001 0.000 0.306 97 A C -0.370 177.244 177.584 0.050 0.000 1.054 97 A CA -0.686 51.388 52.037 0.062 0.000 0.724 97 A CB 1.473 20.534 19.000 0.101 0.000 1.267 97 A HN 0.581 nan 8.150 nan 0.000 0.418 98 Q N 0.325 120.128 119.800 0.005 0.000 2.373 98 Q HA 0.513 4.852 4.340 -0.001 0.000 0.255 98 Q C -0.571 175.416 176.000 -0.021 0.000 0.980 98 Q CA 0.443 56.209 55.803 -0.061 0.000 0.882 98 Q CB 0.778 29.472 28.738 -0.074 0.000 1.249 98 Q HN 0.722 nan 8.270 nan 0.000 0.438 102 F N 2.201 122.218 119.950 0.111 0.000 2.469 102 F HA 0.681 5.207 4.527 -0.001 0.000 0.332 102 F C 0.828 176.687 175.800 0.098 0.000 1.103 102 F CA -0.559 57.494 58.000 0.089 0.000 0.979 102 F CB 2.254 41.298 39.000 0.073 0.000 1.137 102 F HN 0.555 nan 8.300 nan 0.000 0.463 103 S N 3.278 119.118 115.700 0.234 0.000 2.565 103 S HA 0.735 5.204 4.470 -0.001 0.000 0.274 103 S C -0.605 174.106 174.600 0.186 0.000 1.309 103 S CA -0.566 57.745 58.200 0.185 0.000 1.043 103 S CB 0.651 63.931 63.200 0.132 0.000 0.939 103 S HN 0.500 nan 8.310 nan 0.000 0.504 104 I N 2.517 123.178 120.570 0.151 0.000 2.436 104 I HA 0.412 4.581 4.170 -0.001 0.000 0.289 104 I C -1.144 175.029 176.117 0.093 0.000 1.010 104 I CA -0.809 60.568 61.300 0.128 0.000 1.098 104 I CB 1.861 39.955 38.000 0.157 0.000 1.266 104 I HN 0.515 nan 8.210 nan 0.000 0.434 105 L N 6.810 128.080 121.223 0.078 0.000 2.372 105 L HA 0.710 5.049 4.340 -0.001 0.000 0.273 105 L C -0.087 176.816 176.870 0.055 0.000 0.989 105 L CA -0.325 54.554 54.840 0.064 0.000 0.841 105 L CB 1.366 43.467 42.059 0.069 0.000 1.225 105 L HN 0.667 nan 8.230 nan 0.000 0.414 106 A N 4.389 127.236 122.820 0.045 0.000 2.409 106 A HA 0.731 5.050 4.320 -0.001 0.000 0.262 106 A C 0.499 178.131 177.584 0.081 0.000 1.113 106 A CA 0.119 52.187 52.037 0.051 0.000 0.790 106 A CB 0.181 19.197 19.000 0.027 0.000 1.046 106 A HN 1.082 nan 8.150 nan 0.000 0.496 107 A N 2.821 125.711 122.820 0.115 0.000 2.483 107 A HA 0.375 4.694 4.320 -0.001 0.000 0.238 107 A C 0.379 178.071 177.584 0.180 0.000 1.070 107 A CA -0.186 51.951 52.037 0.167 0.000 0.770 107 A CB -0.086 19.064 19.000 0.250 0.000 1.008 107 A HN 0.846 nan 8.150 nan 0.000 0.497 108 E N 0.515 120.788 120.200 0.122 0.000 2.384 108 E HA 0.262 4.611 4.350 -0.001 0.000 0.266 108 E C -0.683 175.904 176.600 -0.022 0.000 1.012 108 E CA -0.288 56.142 56.400 0.050 0.000 0.901 108 E CB 0.754 30.461 29.700 0.011 0.000 0.967 108 E HN 0.372 nan 8.360 nan 0.000 0.435 109 V N 5.552 125.391 119.914 -0.125 0.000 2.455 109 V HA 0.110 4.229 4.120 -0.001 0.000 0.273 109 V C -1.917 173.884 176.094 -0.488 0.000 1.045 109 V CA -1.570 60.458 62.300 -0.454 0.000 0.976 109 V CB 0.267 31.924 31.823 -0.278 0.000 0.993 109 V HN 0.607 nan 8.190 nan 0.000 0.475 110 P HA 0.156 nan 4.420 nan 0.000 0.268 110 P C 0.411 177.513 177.300 -0.330 0.000 1.204 110 P CA -0.217 62.637 63.100 -0.411 0.000 0.768 110 P CB 0.629 32.089 31.700 -0.401 0.000 0.842 111 D N 2.422 122.701 120.400 -0.202 0.000 2.149 111 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 111 D C 1.953 178.166 176.300 -0.146 0.000 0.990 111 D CA 1.686 55.595 54.000 -0.152 0.000 0.839 111 D CB -0.517 40.223 40.800 -0.100 0.000 0.948 111 D HN 0.576 nan 8.370 nan 0.000 0.460 112 G N -0.629 108.086 108.800 -0.142 0.000 2.920 112 G HA2 0.348 4.307 3.960 -0.001 0.000 0.208 112 G HA3 0.348 4.307 3.960 -0.001 0.000 0.208 112 G C 0.774 175.590 174.900 -0.139 0.000 1.159 112 G CA 0.501 45.532 45.100 -0.115 0.000 0.784 112 G HN 0.571 nan 8.290 nan 0.000 0.535 113 G N -1.463 107.196 108.800 -0.235 0.000 2.746 113 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.685 113 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.685 113 G C -0.307 174.424 174.900 -0.282 0.000 1.350 113 G CA -0.698 44.234 45.100 -0.281 0.000 0.837 113 G HN 0.355 nan 8.290 nan 0.000 0.564 114 W N 0.840 122.107 121.300 -0.055 0.000 2.251 114 W HA 0.461 5.121 4.660 -0.001 0.000 0.327 114 W C -1.329 175.145 176.519 -0.075 0.000 1.361 114 W CA -0.868 56.437 57.345 -0.067 0.000 1.234 114 W CB 0.132 29.537 29.460 -0.092 0.000 1.212 114 W HN 0.509 nan 8.180 nan 0.000 0.557 115 P HA 0.024 nan 4.420 nan 0.000 0.269 115 P C -0.083 177.240 177.300 0.039 0.000 1.215 115 P CA -0.124 63.025 63.100 0.081 0.000 0.780 115 P CB 0.380 32.127 31.700 0.078 0.000 0.898 116 T N 1.778 116.336 114.554 0.006 0.000 2.905 116 T HA 0.283 4.633 4.350 -0.001 0.000 0.299 116 T C 1.366 176.045 174.700 -0.035 0.000 1.024 116 T CA 1.576 63.658 62.100 -0.029 0.000 1.151 116 T CB -0.422 68.444 68.868 -0.004 0.000 0.987 116 T HN 0.843 nan 8.240 nan 0.000 0.535 117 G N 2.923 111.654 108.800 -0.115 0.000 2.175 117 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 117 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 117 G C 0.255 175.102 174.900 -0.090 0.000 0.982 117 G CA -0.037 45.052 45.100 -0.020 0.000 0.641 117 G HN 0.835 nan 8.290 nan 0.000 0.527 118 T N 1.286 115.678 114.554 -0.270 0.000 2.749 118 T HA 0.629 4.978 4.350 -0.001 0.000 0.295 118 T C -0.552 173.835 174.700 -0.521 0.000 0.936 118 T CA 0.270 62.221 62.100 -0.249 0.000 1.060 118 T CB 0.730 69.503 68.868 -0.159 0.000 0.904 118 T HN 0.238 nan 8.240 nan 0.000 0.500 119 F N 1.221 121.077 119.950 -0.157 0.000 2.576 119 F HA 0.678 5.204 4.527 -0.001 0.000 0.313 119 F C 0.952 176.636 175.800 -0.193 0.000 1.078 119 F CA -0.304 57.604 58.000 -0.154 0.000 0.921 119 F CB 1.984 40.929 39.000 -0.091 0.000 1.232 119 F HN 0.920 nan 8.300 nan 0.000 0.459 120 G N 0.844 109.654 108.800 0.017 0.000 2.725 120 G HA2 0.241 4.200 3.960 -0.001 0.000 0.220 120 G HA3 0.241 4.200 3.960 -0.001 0.000 0.220 120 G C -0.662 174.142 174.900 -0.160 0.000 1.357 120 G CA -0.711 44.358 45.100 -0.052 0.000 0.866 120 G HN 1.263 nan 8.290 nan 0.000 0.548 121 A N -0.091 122.657 122.820 -0.120 0.000 2.498 121 A HA 0.551 4.870 4.320 -0.001 0.000 0.239 121 A C 0.494 177.970 177.584 -0.180 0.000 1.068 121 A CA 0.668 52.625 52.037 -0.133 0.000 0.766 121 A CB 0.286 19.242 19.000 -0.074 0.000 1.003 121 A HN 0.742 nan 8.150 nan 0.000 0.497 122 Q N 1.010 120.685 119.800 -0.209 0.000 2.357 122 Q HA 0.600 4.939 4.340 -0.001 0.000 0.266 122 Q C 0.254 176.231 176.000 -0.039 0.000 1.021 122 Q CA 0.465 56.146 55.803 -0.205 0.000 0.784 122 Q CB 1.374 29.822 28.738 -0.483 0.000 1.243 122 Q HN 1.410 nan 8.270 nan 0.000 0.465 123 G N 0.365 109.157 108.800 -0.013 0.000 2.332 123 G HA2 0.159 4.118 3.960 -0.001 0.000 0.265 123 G HA3 0.159 4.118 3.960 -0.001 0.000 0.265 123 G C -1.739 173.175 174.900 0.025 0.000 1.329 123 G CA -0.684 44.432 45.100 0.027 0.000 0.949 123 G HN 0.379 nan 8.290 nan 0.000 0.476 124 R N -0.909 119.616 120.500 0.041 0.000 2.621 124 R HA 0.792 5.131 4.340 -0.001 0.000 0.284 124 R C -1.268 175.074 176.300 0.069 0.000 0.998 124 R CA -0.536 55.594 56.100 0.050 0.000 0.895 124 R CB 0.949 31.281 30.300 0.054 0.000 1.195 124 R HN 0.830 nan 8.270 nan 0.000 0.450 125 I N 3.296 123.915 120.570 0.081 0.000 2.436 125 I HA 0.620 4.789 4.170 -0.001 0.000 0.289 125 I C -0.762 175.468 176.117 0.188 0.000 1.010 125 I CA -1.010 60.368 61.300 0.131 0.000 1.098 125 I CB 2.482 40.533 38.000 0.085 0.000 1.266 125 I HN 0.350 nan 8.210 nan 0.000 0.434 126 V N 7.331 127.386 119.914 0.235 0.000 2.686 126 V HA 0.411 4.531 4.120 -0.001 0.000 0.306 126 V C -2.412 173.751 176.094 0.115 0.000 1.065 126 V CA -1.737 60.667 62.300 0.174 0.000 0.894 126 V CB 2.334 34.207 31.823 0.084 0.000 1.004 126 V HN 0.538 nan 8.190 nan 0.000 0.424 127 P HA 0.299 nan 4.420 nan 0.000 0.276 127 P C 0.397 177.529 177.300 -0.280 0.000 1.243 127 P CA 0.142 62.886 63.100 -0.595 0.000 0.768 127 P CB 1.082 32.394 31.700 -0.646 0.000 0.856 128 I N -0.067 120.359 120.570 -0.240 0.000 4.338 128 I HA 0.378 4.547 4.170 -0.001 0.000 0.315 128 I C 0.280 176.350 176.117 -0.079 0.000 1.262 128 I CA 0.048 61.285 61.300 -0.106 0.000 1.298 128 I CB 0.330 38.312 38.000 -0.031 0.000 1.257 128 I HN 0.124 nan 8.210 nan 0.000 0.444 129 E N 1.637 121.801 120.200 -0.061 0.000 2.343 129 E HA 0.828 5.177 4.350 -0.001 0.000 0.270 129 E C -1.220 175.320 176.600 -0.100 0.000 0.895 129 E CA -1.030 55.398 56.400 0.046 0.000 0.767 129 E CB 2.765 32.655 29.700 0.316 0.000 1.248 129 E HN 0.356 nan 8.360 nan 0.000 0.440 130 A N 0.991 123.686 122.820 -0.209 0.000 2.547 130 A HA 0.878 5.197 4.320 -0.001 0.000 0.297 130 A C -0.457 176.653 177.584 -0.790 0.000 1.056 130 A CA 0.094 51.782 52.037 -0.583 0.000 0.688 130 A CB 1.896 20.682 19.000 -0.358 0.000 1.282 130 A HN 0.736 nan 8.150 nan 0.000 0.400 131 G N 0.053 108.026 108.800 -1.379 0.000 2.435 131 G HA2 0.528 4.488 3.960 -0.001 0.000 0.228 131 G HA3 0.528 4.488 3.960 -0.001 0.000 0.228 131 G C -1.688 172.768 174.900 -0.740 0.000 1.198 131 G CA -0.409 44.164 45.100 -0.878 0.000 0.948 131 G HN 0.832 nan 8.290 nan 0.000 0.487 132 Q N -0.795 118.864 119.800 -0.236 0.000 2.397 132 Q HA 0.595 4.934 4.340 -0.001 0.000 0.275 132 Q C -1.864 174.213 176.000 0.129 0.000 1.090 132 Q CA -0.730 55.055 55.803 -0.030 0.000 0.809 132 Q CB 2.900 31.621 28.738 -0.028 0.000 1.362 132 Q HN 0.458 nan 8.270 nan 0.000 0.431 133 Y N 0.645 121.041 120.300 0.160 0.000 2.360 133 Y HA 0.494 5.043 4.550 -0.001 0.000 0.337 133 Y C -0.195 175.687 175.900 -0.030 0.000 1.039 133 Y CA -0.924 57.171 58.100 -0.008 0.000 1.109 133 Y CB 1.481 39.858 38.460 -0.139 0.000 1.201 133 Y HN 0.410 nan 8.280 nan 0.000 0.458 134 R N 3.249 123.828 120.500 0.131 0.000 2.451 134 R HA 0.641 4.980 4.340 -0.001 0.000 0.307 134 R C -2.151 174.155 176.300 0.010 0.000 0.965 134 R CA -0.660 55.471 56.100 0.053 0.000 0.865 134 R CB 0.521 30.851 30.300 0.049 0.000 1.174 134 R HN 0.589 nan 8.270 nan 0.000 0.455 135 L N 2.897 124.101 121.223 -0.031 0.000 2.317 135 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 135 L C -0.102 176.758 176.870 -0.017 0.000 1.024 135 L CA -0.244 54.560 54.840 -0.059 0.000 0.810 135 L CB 2.227 44.201 42.059 -0.143 0.000 1.240 135 L HN 0.580 nan 8.230 nan 0.000 0.427 136 T N 4.104 118.671 114.554 0.022 0.000 2.767 136 T HA 0.758 5.107 4.350 -0.001 0.000 0.284 136 T C -0.366 174.378 174.700 0.075 0.000 0.973 136 T CA -0.348 61.795 62.100 0.071 0.000 0.996 136 T CB 0.748 69.684 68.868 0.113 0.000 0.927 136 T HN 0.156 nan 8.240 nan 0.000 0.456 137 L N 3.344 124.630 121.223 0.105 0.000 2.341 137 L HA 0.769 5.108 4.340 -0.001 0.000 0.267 137 L C 0.197 177.203 176.870 0.227 0.000 1.009 137 L CA -0.965 53.967 54.840 0.153 0.000 0.819 137 L CB 1.795 43.938 42.059 0.140 0.000 1.323 137 L HN 0.642 nan 8.230 nan 0.000 0.425 138 R N -1.317 119.259 120.500 0.125 0.000 2.808 138 R HA 0.786 5.125 4.340 -0.001 0.000 0.272 138 R C -0.926 175.163 176.300 -0.353 0.000 0.995 138 R CA -0.768 55.189 56.100 -0.239 0.000 0.917 138 R CB 1.391 31.377 30.300 -0.524 0.000 1.217 138 R HN 0.601 nan 8.270 nan 0.000 0.471 139 T N -0.703 113.390 114.554 -0.768 0.000 2.899 139 T HA 0.450 4.799 4.350 -0.001 0.000 0.295 139 T C 0.686 175.114 174.700 -0.453 0.000 1.033 139 T CA -0.417 61.134 62.100 -0.914 0.000 1.084 139 T CB 1.132 69.442 68.868 -0.931 0.000 0.979 139 T HN 0.623 nan 8.240 nan 0.000 0.532 140 V N -1.025 118.662 119.914 -0.379 0.000 3.158 140 V HA 0.864 4.984 4.120 -0.001 0.000 0.311 140 V C 1.521 177.497 176.094 -0.197 0.000 1.181 140 V CA -0.706 61.465 62.300 -0.214 0.000 1.054 140 V CB 0.757 32.503 31.823 -0.129 0.000 1.085 140 V HN 1.029 nan 8.190 nan 0.000 0.446 141 A N -0.222 122.523 122.820 -0.125 0.000 1.917 141 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 141 A C 1.380 178.910 177.584 -0.090 0.000 1.182 141 A CA 2.411 54.388 52.037 -0.100 0.000 0.633 141 A CB -0.774 18.187 19.000 -0.064 0.000 0.819 141 A HN 0.969 nan 8.150 nan 0.000 0.448 142 D N -1.829 118.527 120.400 -0.074 0.000 2.363 142 D HA 0.408 5.047 4.640 -0.001 0.000 0.214 142 D C 0.945 177.227 176.300 -0.031 0.000 1.093 142 D CA 1.107 55.083 54.000 -0.042 0.000 0.837 142 D CB 0.694 41.482 40.800 -0.019 0.000 0.948 142 D HN 0.538 nan 8.370 nan 0.000 0.507 143 G N -0.363 108.386 108.800 -0.084 0.000 2.530 143 G HA2 0.146 4.106 3.960 -0.001 0.000 0.081 143 G HA3 0.146 4.106 3.960 -0.001 0.000 0.081 143 G C -1.797 172.988 174.900 -0.191 0.000 1.062 143 G CA -0.907 44.182 45.100 -0.019 0.000 1.108 143 G HN 0.073 nan 8.290 nan 0.000 0.466 144 W N -0.775 120.492 121.300 -0.055 0.000 3.022 144 W HA 0.736 5.395 4.660 -0.002 0.000 0.335 144 W C -0.434 176.034 176.519 -0.086 0.000 1.133 144 W CA -0.684 56.616 57.345 -0.075 0.000 1.219 144 W CB 2.234 31.648 29.460 -0.075 0.000 1.409 144 W HN 0.439 nan 8.180 nan 0.000 0.507 145 V N 4.064 124.049 119.914 0.118 0.000 2.864 145 V HA 0.562 4.681 4.120 -0.001 0.000 0.314 145 V C -0.502 175.588 176.094 -0.007 0.000 1.073 145 V CA -1.283 61.028 62.300 0.019 0.000 0.956 145 V CB 1.956 33.775 31.823 -0.006 0.000 1.023 145 V HN 0.418 nan 8.190 nan 0.000 0.435 146 I N 4.761 125.246 120.570 -0.142 0.000 2.396 146 I HA 0.230 4.400 4.170 -0.001 0.000 0.289 146 I C 1.280 177.399 176.117 0.003 0.000 1.056 146 I CA 0.323 61.515 61.300 -0.180 0.000 1.365 146 I CB 1.631 39.271 38.000 -0.600 0.000 1.407 146 I HN 0.817 nan 8.210 nan 0.000 0.509 147 S N 4.333 120.075 115.700 0.070 0.000 2.492 147 S HA 0.485 4.954 4.470 -0.001 0.000 0.218 147 S C 0.596 175.290 174.600 0.155 0.000 1.016 147 S CA 0.159 58.433 58.200 0.124 0.000 0.916 147 S CB 0.438 63.711 63.200 0.122 0.000 0.791 147 S HN 0.744 nan 8.310 nan 0.000 0.513 151 I N 3.459 124.112 120.570 0.138 0.000 2.382 151 I HA 0.317 4.487 4.170 -0.001 0.000 0.286 151 I C -0.339 175.835 176.117 0.093 0.000 1.002 151 I CA -0.598 60.805 61.300 0.171 0.000 1.135 151 I CB 1.950 40.045 38.000 0.159 0.000 1.288 151 I HN 0.476 nan 8.210 nan 0.000 0.448 152 E N 5.485 125.733 120.200 0.080 0.000 2.113 152 E HA 0.330 4.679 4.350 -0.001 0.000 0.273 152 E C -0.871 175.722 176.600 -0.011 0.000 0.924 152 E CA -0.657 55.773 56.400 0.051 0.000 0.764 152 E CB 1.282 31.006 29.700 0.040 0.000 1.104 152 E HN 0.441 nan 8.360 nan 0.000 0.406 153 H N 2.554 121.705 119.070 0.137 0.000 2.473 153 H HA 0.258 4.813 4.556 -0.002 0.000 0.327 153 H C 0.634 175.962 175.328 -0.001 0.000 1.105 153 H CA -0.314 55.787 56.048 0.088 0.000 1.280 153 H CB 1.195 31.035 29.762 0.130 0.000 1.450 153 H HN 0.317 nan 8.280 nan 0.000 0.492 154 R N 2.677 123.208 120.500 0.051 0.000 2.393 154 R HA 0.174 4.513 4.340 -0.001 0.000 0.244 154 R C -0.475 175.820 176.300 -0.009 0.000 0.920 154 R CA -0.145 55.948 56.100 -0.012 0.000 1.076 154 R CB 0.062 30.308 30.300 -0.089 0.000 1.119 154 R HN 0.319 nan 8.270 nan 0.000 0.524 155 L N 0.633 121.869 121.223 0.020 0.000 2.370 155 L HA 0.475 4.814 4.340 -0.001 0.000 0.266 155 L C -2.046 174.812 176.870 -0.019 0.000 1.002 155 L CA -1.976 52.855 54.840 -0.015 0.000 0.818 155 L CB 1.569 43.601 42.059 -0.044 0.000 1.325 155 L HN -0.120 nan 8.230 nan 0.000 0.418 159 F N 1.412 121.349 119.950 -0.022 0.000 2.814 159 F HA 0.546 5.073 4.527 -0.000 0.000 0.326 159 F C 1.226 177.018 175.800 -0.014 0.000 1.159 159 F CA 0.553 58.541 58.000 -0.020 0.000 1.234 159 F CB 1.104 40.093 39.000 -0.018 0.000 1.016 159 F HN 1.692 nan 8.300 nan 0.000 0.510 160 G N 0.000 108.834 108.800 0.056 0.000 5.446 160 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 160 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 160 G CA 0.000 45.123 45.100 0.039 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925