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 3nw3_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.018 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 D N -0.401 119.989 120.400 -0.016 0.000 2.596 2 D HA 0.446 5.085 4.640 -0.002 0.000 0.262 2 D C -1.836 174.457 176.300 -0.013 0.000 1.210 2 D CA -0.907 53.083 54.000 -0.017 0.000 0.873 2 D CB 1.837 42.627 40.800 -0.016 0.000 1.408 2 D HN 0.005 nan 8.370 nan 0.000 0.441 3 P HA 0.221 nan 4.420 nan 0.000 0.216 3 P C -2.238 175.051 177.300 -0.018 0.000 1.154 3 P CA 0.678 63.770 63.100 -0.014 0.000 0.857 3 P CB -0.329 31.366 31.700 -0.009 0.000 0.787 4 P HA 0.646 nan 4.420 nan 0.000 0.294 4 P C -1.757 175.531 177.300 -0.020 0.000 1.323 4 P CA -1.094 61.994 63.100 -0.019 0.000 1.015 4 P CB 2.467 34.161 31.700 -0.010 0.000 1.392 5 A N 0.293 123.097 122.820 -0.026 0.000 2.770 5 A HA 0.560 4.879 4.320 -0.002 0.000 0.295 5 A C -0.497 177.067 177.584 -0.033 0.000 1.256 5 A CA -0.382 51.639 52.037 -0.026 0.000 0.870 5 A CB -0.411 18.574 19.000 -0.026 0.000 1.451 5 A HN 0.831 nan 8.150 nan 0.000 0.505 6 c N -0.246 118.338 118.600 -0.027 0.000 3.288 6 c HA 0.939 5.508 4.570 -0.002 0.000 0.318 6 c C 0.804 174.881 174.090 -0.022 0.000 1.356 6 c CA 0.053 56.362 56.329 -0.032 0.000 1.359 6 c CB 0.969 43.455 42.510 -0.040 0.000 1.688 6 c HN 1.868 nan 8.230 nan 0.000 0.467 7 G N 2.101 110.883 108.800 -0.031 0.000 2.562 7 G HA2 0.442 4.401 3.960 -0.002 0.000 0.233 7 G HA3 0.442 4.401 3.960 -0.002 0.000 0.233 7 G C 0.014 174.899 174.900 -0.025 0.000 1.266 7 G CA 0.112 45.190 45.100 -0.037 0.000 0.852 7 G HN 1.119 nan 8.290 nan 0.000 0.581 8 S N -0.331 115.347 115.700 -0.036 0.000 2.578 8 S HA 0.600 5.069 4.470 -0.002 0.000 0.283 8 S C 0.052 174.619 174.600 -0.055 0.000 1.195 8 S CA -0.294 57.888 58.200 -0.030 0.000 1.050 8 S CB 0.816 63.998 63.200 -0.030 0.000 1.012 8 S HN 0.433 nan 8.310 nan 0.000 0.511 9 I N 1.856 122.406 120.570 -0.033 0.000 2.608 9 I HA 0.345 4.514 4.170 -0.002 0.000 0.295 9 I C -0.704 175.378 176.117 -0.057 0.000 1.049 9 I CA -1.034 60.237 61.300 -0.048 0.000 1.063 9 I CB 2.001 40.036 38.000 0.058 0.000 1.248 9 I HN 0.216 nan 8.210 nan 0.000 0.424 10 V N 7.424 127.235 119.914 -0.171 0.000 2.439 10 V HA 0.152 4.271 4.120 -0.002 0.000 0.271 10 V C -1.800 174.373 176.094 0.131 0.000 1.040 10 V CA -1.138 61.101 62.300 -0.102 0.000 1.002 10 V CB 0.177 31.779 31.823 -0.369 0.000 1.000 10 V HN 0.557 nan 8.190 nan 0.000 0.477 11 P HA 0.215 nan 4.420 nan 0.000 0.274 11 P C 0.668 178.024 177.300 0.094 0.000 1.237 11 P CA -0.388 62.786 63.100 0.124 0.000 0.793 11 P CB 0.984 32.714 31.700 0.050 0.000 0.977 12 R N 0.674 121.135 120.500 -0.065 0.000 2.112 12 R HA -0.186 4.153 4.340 -0.002 0.000 0.242 12 R C 2.439 178.394 176.300 -0.575 0.000 1.137 12 R CA 1.575 57.352 56.100 -0.538 0.000 0.944 12 R CB -0.445 29.630 30.300 -0.374 0.000 0.857 12 R HN 0.466 nan 8.270 nan 0.000 0.435 13 R N 0.819 121.162 120.500 -0.262 0.000 2.094 13 R HA -0.191 4.148 4.340 -0.002 0.000 0.239 13 R C 2.219 178.453 176.300 -0.110 0.000 1.137 13 R CA 1.616 57.610 56.100 -0.178 0.000 0.943 13 R CB -0.459 29.787 30.300 -0.091 0.000 0.850 13 R HN 0.432 nan 8.270 nan 0.000 0.433 14 E N 0.106 120.291 120.200 -0.025 0.000 2.070 14 E HA -0.199 4.150 4.350 -0.002 0.000 0.197 14 E C 1.847 178.555 176.600 0.180 0.000 1.004 14 E CA 1.663 58.109 56.400 0.076 0.000 0.805 14 E CB -0.210 29.556 29.700 0.109 0.000 0.744 14 E HN 0.557 nan 8.360 nan 0.000 0.451 15 W N -0.230 121.133 121.300 0.104 0.000 3.047 15 W HA 0.189 4.848 4.660 -0.001 0.000 0.250 15 W C -0.222 176.339 176.519 0.070 0.000 1.314 15 W CA 0.262 57.686 57.345 0.132 0.000 1.540 15 W CB -0.155 29.447 29.460 0.237 0.000 1.127 15 W HN -0.009 nan 8.180 nan 0.000 0.679 16 R N 0.223 120.670 120.500 -0.088 0.000 3.390 16 R HA -0.111 4.228 4.340 -0.002 0.000 0.280 16 R C 0.370 176.494 176.300 -0.294 0.000 1.126 16 R CA 0.476 56.490 56.100 -0.144 0.000 0.757 16 R CB -2.134 28.173 30.300 0.011 0.000 1.296 16 R HN 0.214 nan 8.270 nan 0.000 0.431 17 A N 0.722 123.060 122.820 -0.803 0.000 2.406 17 A HA 0.489 4.808 4.320 -0.002 0.000 0.243 17 A C 0.783 178.146 177.584 -0.369 0.000 1.082 17 A CA -0.172 51.339 52.037 -0.877 0.000 0.786 17 A CB 0.390 18.481 19.000 -1.515 0.000 1.029 17 A HN 0.291 nan 8.150 nan 0.000 0.495 18 L N 0.664 121.768 121.223 -0.198 0.000 2.456 18 L HA 0.482 4.821 4.340 -0.002 0.000 0.257 18 L C 1.063 177.864 176.870 -0.115 0.000 1.162 18 L CA -0.226 54.551 54.840 -0.104 0.000 0.808 18 L CB 0.779 42.819 42.059 -0.032 0.000 1.136 18 L HN 0.806 nan 8.230 nan 0.000 0.466 19 A N 1.299 124.072 122.820 -0.079 0.000 2.440 19 A HA 0.322 4.641 4.320 -0.002 0.000 0.251 19 A C 0.260 177.822 177.584 -0.037 0.000 1.089 19 A CA -0.100 51.896 52.037 -0.069 0.000 0.779 19 A CB 0.421 19.391 19.000 -0.050 0.000 1.022 19 A HN 0.654 nan 8.150 nan 0.000 0.492 20 S N 0.689 116.369 115.700 -0.034 0.000 2.593 20 S HA 0.180 4.649 4.470 -0.002 0.000 0.269 20 S C 0.585 175.185 174.600 -0.001 0.000 1.334 20 S CA 0.153 58.349 58.200 -0.006 0.000 1.015 20 S CB 0.569 63.764 63.200 -0.008 0.000 0.912 20 S HN 0.713 nan 8.310 nan 0.000 0.541 21 E N 0.683 120.890 120.200 0.011 0.000 2.641 21 E HA 0.171 4.520 4.350 -0.002 0.000 0.224 21 E C -0.429 176.175 176.600 0.006 0.000 0.951 21 E CA -0.236 56.169 56.400 0.009 0.000 1.102 21 E CB 0.610 30.322 29.700 0.019 0.000 1.091 21 E HN 0.663 nan 8.360 nan 0.000 0.507 22 c N 1.574 120.176 118.600 0.004 0.000 2.642 22 c HA 0.140 4.709 4.570 -0.002 0.000 0.420 22 c C 1.687 175.771 174.090 -0.010 0.000 1.349 22 c CA 0.056 56.379 56.329 -0.010 0.000 1.821 22 c CB -0.171 42.329 42.510 -0.017 0.000 2.637 22 c HN 0.432 nan 8.230 nan 0.000 0.605 23 R N 0.752 121.243 120.500 -0.014 0.000 2.243 23 R HA 0.085 4.424 4.340 -0.002 0.000 0.193 23 R C 0.219 176.514 176.300 -0.009 0.000 0.933 23 R CA -0.215 55.880 56.100 -0.009 0.000 1.105 23 R CB -0.021 30.275 30.300 -0.008 0.000 1.169 23 R HN 0.733 nan 8.270 nan 0.000 0.599 24 E N 2.509 122.699 120.200 -0.017 0.000 2.502 24 E HA -0.047 4.302 4.350 -0.002 0.000 0.261 24 E C -0.415 176.183 176.600 -0.003 0.000 0.974 24 E CA 0.770 57.161 56.400 -0.015 0.000 0.936 24 E CB 0.474 30.156 29.700 -0.030 0.000 0.926 24 E HN 0.092 nan 8.360 nan 0.000 0.459 25 R N 2.134 122.639 120.500 0.008 0.000 2.740 25 R HA 0.455 4.794 4.340 -0.002 0.000 0.282 25 R C -0.449 175.875 176.300 0.039 0.000 0.969 25 R CA -0.880 55.236 56.100 0.026 0.000 0.918 25 R CB 1.308 31.625 30.300 0.028 0.000 1.175 25 R HN 0.334 nan 8.270 nan 0.000 0.464 26 L N 1.113 122.374 121.223 0.063 0.000 2.418 26 L HA 0.308 4.647 4.340 -0.002 0.000 0.265 26 L C 0.202 177.116 176.870 0.073 0.000 1.143 26 L CA -0.227 54.662 54.840 0.082 0.000 0.809 26 L CB 1.251 43.385 42.059 0.126 0.000 1.124 26 L HN 0.588 nan 8.230 nan 0.000 0.456 27 T N 1.741 116.335 114.554 0.067 0.000 2.845 27 T HA 0.422 4.771 4.350 -0.002 0.000 0.288 27 T C -0.135 174.600 174.700 0.060 0.000 0.980 27 T CA -0.594 61.537 62.100 0.052 0.000 1.071 27 T CB 0.974 69.867 68.868 0.040 0.000 0.941 27 T HN 0.556 nan 8.240 nan 0.000 0.487 28 R N 2.836 123.363 120.500 0.045 0.000 2.668 28 R HA 0.732 5.071 4.340 -0.002 0.000 0.279 28 R C -2.711 173.597 176.300 0.012 0.000 0.976 28 R CA -1.792 54.328 56.100 0.033 0.000 0.978 28 R CB 0.333 30.646 30.300 0.021 0.000 1.133 28 R HN 0.313 nan 8.270 nan 0.000 0.484 29 P HA 0.139 nan 4.420 nan 0.000 0.282 29 P C -0.676 176.637 177.300 0.022 0.000 1.249 29 P CA -0.592 62.503 63.100 -0.008 0.000 0.806 29 P CB 1.328 33.010 31.700 -0.031 0.000 0.984 30 V N 4.076 124.019 119.914 0.047 0.000 2.583 30 V HA 0.161 4.280 4.120 -0.002 0.000 0.287 30 V C 2.106 178.233 176.094 0.054 0.000 1.051 30 V CA -0.101 62.253 62.300 0.090 0.000 1.010 30 V CB 0.757 32.684 31.823 0.173 0.000 0.988 30 V HN 0.661 nan 8.190 nan 0.000 0.478 31 R N 2.779 123.270 120.500 -0.016 0.000 2.161 31 R HA 0.067 4.406 4.340 -0.002 0.000 0.213 31 R C -0.387 175.709 176.300 -0.340 0.000 1.055 31 R CA 0.721 56.673 56.100 -0.246 0.000 0.996 31 R CB 0.228 30.207 30.300 -0.534 0.000 0.901 31 R HN 0.669 nan 8.270 nan 0.000 0.456 32 Y N -1.175 119.307 120.300 0.304 0.000 2.524 32 Y HA 0.499 5.048 4.550 -0.001 0.000 0.344 32 Y C -0.578 175.510 175.900 0.314 0.000 1.012 32 Y CA -1.109 57.204 58.100 0.356 0.000 1.068 32 Y CB 2.207 40.945 38.460 0.463 0.000 1.249 32 Y HN -0.383 nan 8.280 nan 0.000 0.468 33 V N 3.050 123.248 119.914 0.474 0.000 2.577 33 V HA 0.501 4.619 4.120 -0.002 0.000 0.303 33 V C -1.048 175.218 176.094 0.286 0.000 1.042 33 V CA -0.879 61.619 62.300 0.329 0.000 0.872 33 V CB 1.896 33.886 31.823 0.279 0.000 0.998 33 V HN 0.542 nan 8.190 nan 0.000 0.423 34 V N 5.575 125.622 119.914 0.221 0.000 2.384 34 V HA 0.472 4.591 4.120 -0.002 0.000 0.287 34 V C -0.175 175.995 176.094 0.128 0.000 1.020 34 V CA -0.682 61.718 62.300 0.166 0.000 0.850 34 V CB 1.901 33.862 31.823 0.229 0.000 0.987 34 V HN 0.585 nan 8.190 nan 0.000 0.436 35 V N 5.067 125.073 119.914 0.153 0.000 2.383 35 V HA 0.614 4.733 4.120 -0.002 0.000 0.275 35 V C 0.412 176.603 176.094 0.162 0.000 1.036 35 V CA -0.016 62.386 62.300 0.172 0.000 0.889 35 V CB 1.361 33.286 31.823 0.170 0.000 0.985 35 V HN 1.062 nan 8.190 nan 0.000 0.459 36 S N 3.649 119.437 115.700 0.147 0.000 2.745 36 S HA 0.843 5.312 4.470 -0.002 0.000 0.306 36 S C -0.919 173.843 174.600 0.270 0.000 1.137 36 S CA -0.784 57.521 58.200 0.175 0.000 0.900 36 S CB 2.305 65.553 63.200 0.079 0.000 1.176 36 S HN 0.949 nan 8.310 nan 0.000 0.520 37 H N -1.680 117.516 119.070 0.211 0.000 2.768 37 H HA 0.563 5.118 4.556 -0.002 0.000 0.371 37 H C 0.664 176.085 175.328 0.154 0.000 1.151 37 H CA -0.361 55.832 56.048 0.242 0.000 1.165 37 H CB 0.526 30.500 29.762 0.352 0.000 1.722 37 H HN 0.709 nan 8.280 nan 0.000 0.543 38 T N -1.378 113.266 114.554 0.149 0.000 3.035 38 T HA 0.156 4.505 4.350 -0.002 0.000 0.268 38 T C 1.489 176.182 174.700 -0.011 0.000 1.109 38 T CA 1.156 63.335 62.100 0.131 0.000 1.119 38 T CB -0.596 68.326 68.868 0.091 0.000 0.900 38 T HN 1.478 nan 8.240 nan 0.000 0.503 39 A N -0.072 122.497 122.820 -0.417 0.000 3.396 39 A HA -0.018 4.301 4.320 -0.002 0.000 0.267 39 A C 1.137 178.547 177.584 -0.291 0.000 1.139 39 A CA 1.383 53.060 52.037 -0.600 0.000 1.115 39 A CB -2.258 16.585 19.000 -0.261 0.000 1.133 39 A HN 1.199 nan 8.150 nan 0.000 0.920 40 G N -0.675 108.012 108.800 -0.188 0.000 2.782 40 G HA2 0.629 4.588 3.960 -0.002 0.000 0.201 40 G HA3 0.629 4.588 3.960 -0.002 0.000 0.201 40 G C 0.363 175.190 174.900 -0.122 0.000 1.374 40 G CA 0.523 45.545 45.100 -0.131 0.000 1.039 40 G HN 1.463 nan 8.290 nan 0.000 0.576 41 S N -0.813 114.822 115.700 -0.109 0.000 2.603 41 S HA 0.415 4.884 4.470 -0.002 0.000 0.268 41 S C -0.125 174.404 174.600 -0.118 0.000 1.317 41 S CA -0.462 57.657 58.200 -0.134 0.000 1.012 41 S CB 0.692 63.765 63.200 -0.211 0.000 0.926 41 S HN 0.870 nan 8.310 nan 0.000 0.539 42 H N -2.116 116.908 119.070 -0.077 0.000 2.517 42 H HA 0.757 5.311 4.556 -0.002 0.000 0.346 42 H C -0.152 175.167 175.328 -0.015 0.000 1.222 42 H CA -1.264 54.769 56.048 -0.025 0.000 1.314 42 H CB 0.602 30.372 29.762 0.015 0.000 1.609 42 H HN 0.902 nan 8.280 nan 0.000 0.571 43 c N 1.057 119.688 118.600 0.051 0.000 2.608 43 c HA 0.393 4.962 4.570 -0.002 0.000 0.325 43 c C -0.371 173.769 174.090 0.082 0.000 1.147 43 c CA -0.864 55.465 56.329 -0.001 0.000 1.359 43 c CB 1.315 43.790 42.510 -0.058 0.000 1.912 43 c HN 1.037 nan 8.230 nan 0.000 0.466 44 D N 1.213 121.661 120.400 0.080 0.000 2.538 44 D HA 0.249 4.888 4.640 -0.002 0.000 0.231 44 D C 0.328 176.675 176.300 0.077 0.000 1.229 44 D CA 0.183 54.242 54.000 0.099 0.000 0.828 44 D CB 0.262 41.131 40.800 0.115 0.000 1.035 44 D HN 0.921 nan 8.370 nan 0.000 0.495 45 T N -4.580 110.014 114.554 0.067 0.000 2.883 45 T HA 0.474 4.822 4.350 -0.002 0.000 0.301 45 T C -2.506 172.250 174.700 0.094 0.000 1.158 45 T CA -1.749 60.392 62.100 0.069 0.000 1.007 45 T CB 2.462 71.359 68.868 0.049 0.000 1.186 45 T HN -0.423 nan 8.240 nan 0.000 0.499 46 P HA 0.051 nan 4.420 nan 0.000 0.218 46 P C 1.500 178.886 177.300 0.144 0.000 1.149 46 P CA 1.337 64.533 63.100 0.159 0.000 0.817 46 P CB -0.107 31.660 31.700 0.112 0.000 0.785 47 A N -0.054 122.819 122.820 0.089 0.000 1.854 47 A HA -0.138 4.181 4.320 -0.002 0.000 0.214 47 A C 2.326 179.934 177.584 0.039 0.000 1.192 47 A CA 2.152 54.229 52.037 0.067 0.000 0.611 47 A CB -1.482 17.547 19.000 0.047 0.000 0.832 47 A HN 0.295 nan 8.150 nan 0.000 0.442 48 S N -1.147 114.563 115.700 0.017 0.000 2.406 48 S HA -0.148 4.321 4.470 -0.002 0.000 0.228 48 S C 1.837 176.396 174.600 -0.069 0.000 1.020 48 S CA 1.189 59.376 58.200 -0.022 0.000 0.965 48 S CB -1.105 62.078 63.200 -0.028 0.000 0.798 48 S HN 0.526 nan 8.310 nan 0.000 0.488 49 c N 1.784 120.342 118.600 -0.070 0.000 2.446 49 c HA 0.337 4.905 4.570 -0.002 0.000 0.279 49 c C 3.155 176.962 174.090 -0.471 0.000 1.366 49 c CA 0.458 56.642 56.329 -0.242 0.000 1.763 49 c CB -1.529 40.898 42.510 -0.138 0.000 1.929 49 c HN 0.761 nan 8.230 nan 0.000 0.509 50 A N -0.300 122.422 122.820 -0.164 0.000 1.930 50 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 50 A C 2.057 179.626 177.584 -0.026 0.000 1.176 50 A CA 1.603 53.621 52.037 -0.031 0.000 0.632 50 A CB -0.559 18.578 19.000 0.228 0.000 0.819 50 A HN 0.540 nan 8.150 nan 0.000 0.445 51 Q N -0.272 119.511 119.800 -0.029 0.000 2.084 51 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 51 Q C 2.139 178.098 176.000 -0.069 0.000 0.978 51 Q CA 2.331 58.125 55.803 -0.015 0.000 0.844 51 Q CB -0.367 28.358 28.738 -0.020 0.000 0.898 51 Q HN 0.630 nan 8.270 nan 0.000 0.426 52 Q N -0.360 119.350 119.800 -0.151 0.000 2.050 52 Q HA -0.036 4.303 4.340 -0.002 0.000 0.202 52 Q C 1.871 177.726 176.000 -0.242 0.000 0.980 52 Q CA 2.134 57.825 55.803 -0.186 0.000 0.840 52 Q CB -0.747 27.856 28.738 -0.226 0.000 0.898 52 Q HN 0.456 nan 8.270 nan 0.000 0.424 53 A N -0.191 122.376 122.820 -0.423 0.000 2.019 53 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 53 A C 1.997 179.399 177.584 -0.303 0.000 1.164 53 A CA 1.570 53.228 52.037 -0.632 0.000 0.644 53 A CB -0.499 17.724 19.000 -1.295 0.000 0.805 53 A HN 0.545 nan 8.150 nan 0.000 0.449 54 Q N -0.214 119.587 119.800 0.001 0.000 2.016 54 Q HA -0.156 4.183 4.340 -0.002 0.000 0.200 54 Q C 1.924 177.979 176.000 0.092 0.000 0.978 54 Q CA 1.562 57.490 55.803 0.209 0.000 0.833 54 Q CB -0.143 28.695 28.738 0.167 0.000 0.895 54 Q HN 0.698 nan 8.270 nan 0.000 0.427 55 N N -0.029 118.680 118.700 0.014 0.000 2.007 55 N HA -0.185 4.554 4.740 -0.002 0.000 0.197 55 N C 1.913 177.432 175.510 0.015 0.000 1.050 55 N CA 1.631 54.684 53.050 0.005 0.000 0.856 55 N CB -0.873 37.594 38.487 -0.033 0.000 1.050 55 N HN 0.067 nan 8.380 nan 0.000 0.423 56 V N 1.806 121.699 119.914 -0.035 0.000 2.278 56 V HA -0.267 3.852 4.120 -0.002 0.000 0.251 56 V C 2.633 178.591 176.094 -0.227 0.000 1.062 56 V CA 1.875 64.131 62.300 -0.073 0.000 1.038 56 V CB -0.693 31.070 31.823 -0.100 0.000 0.646 56 V HN 0.432 nan 8.190 nan 0.000 0.447 57 Q N -0.696 119.039 119.800 -0.108 0.000 2.119 57 Q HA -0.206 4.133 4.340 -0.002 0.000 0.201 57 Q C 2.521 178.550 176.000 0.047 0.000 0.972 57 Q CA 1.898 57.693 55.803 -0.013 0.000 0.847 57 Q CB -0.148 28.756 28.738 0.277 0.000 0.903 57 Q HN 0.630 nan 8.270 nan 0.000 0.433 58 S N -0.390 115.358 115.700 0.079 0.000 2.356 58 S HA -0.194 4.275 4.470 -0.002 0.000 0.223 58 S C 1.791 176.461 174.600 0.117 0.000 1.032 58 S CA 1.291 59.544 58.200 0.088 0.000 1.005 58 S CB -0.543 62.704 63.200 0.079 0.000 0.867 58 S HN 0.624 nan 8.310 nan 0.000 0.449 59 Y N 2.045 122.337 120.300 -0.013 0.000 2.128 59 Y HA -0.192 4.357 4.550 -0.002 0.000 0.284 59 Y C 2.105 178.009 175.900 0.007 0.000 1.154 59 Y CA 2.253 60.355 58.100 0.005 0.000 1.149 59 Y CB -1.237 37.251 38.460 0.046 0.000 0.976 59 Y HN 0.562 nan 8.280 nan 0.000 0.505 60 H N -1.862 117.013 119.070 -0.325 0.000 2.389 60 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 60 H C 2.171 177.288 175.328 -0.353 0.000 1.081 60 H CA 1.210 56.908 56.048 -0.582 0.000 1.345 60 H CB 0.187 29.799 29.762 -0.249 0.000 1.393 60 H HN 0.283 nan 8.280 nan 0.000 0.520 61 V N 0.622 120.550 119.914 0.023 0.000 2.436 61 V HA -0.096 4.023 4.120 -0.002 0.000 0.240 61 V C 2.349 178.442 176.094 -0.002 0.000 1.040 61 V CA 0.904 63.231 62.300 0.045 0.000 1.052 61 V CB -0.077 31.797 31.823 0.085 0.000 0.707 61 V HN 0.264 nan 8.190 nan 0.000 0.469 62 R N 0.869 121.376 120.500 0.013 0.000 2.075 62 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 62 R C 1.778 178.073 176.300 -0.009 0.000 1.126 62 R CA 1.574 57.681 56.100 0.013 0.000 0.963 62 R CB -0.864 29.456 30.300 0.034 0.000 0.858 62 R HN 0.640 nan 8.270 nan 0.000 0.435 63 N N -0.217 118.469 118.700 -0.023 0.000 2.415 63 N HA 0.096 4.835 4.740 -0.002 0.000 0.174 63 N C 1.356 176.765 175.510 -0.168 0.000 1.048 63 N CA 0.172 53.202 53.050 -0.034 0.000 0.895 63 N CB 0.366 38.930 38.487 0.129 0.000 1.036 63 N HN 0.060 nan 8.380 nan 0.000 0.449 64 L N -0.515 120.483 121.223 -0.375 0.000 2.664 64 L HA 0.345 4.684 4.340 -0.002 0.000 0.233 64 L C 0.896 177.547 176.870 -0.365 0.000 1.113 64 L CA -0.090 54.414 54.840 -0.561 0.000 0.896 64 L CB 0.329 41.617 42.059 -1.286 0.000 1.163 64 L HN 0.091 nan 8.230 nan 0.000 0.497 65 G N -0.372 108.312 108.800 -0.194 0.000 2.198 65 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.257 65 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.257 65 G C -0.342 174.654 174.900 0.160 0.000 1.042 65 G CA -0.331 44.763 45.100 -0.010 0.000 0.791 65 G HN 0.147 nan 8.290 nan 0.000 0.502 66 W N -0.892 120.386 121.300 -0.036 0.000 2.303 66 W HA 0.527 5.185 4.660 -0.002 0.000 0.334 66 W C 1.949 178.461 176.519 -0.012 0.000 1.197 66 W CA -1.252 56.073 57.345 -0.034 0.000 1.262 66 W CB -0.006 29.423 29.460 -0.052 0.000 1.153 66 W HN 0.542 nan 8.180 nan 0.000 0.596 67 c N -1.130 117.595 118.600 0.209 0.000 2.409 67 c HA -0.067 4.502 4.570 -0.002 0.000 0.284 67 c C 0.451 174.606 174.090 0.110 0.000 1.354 67 c CA 1.147 57.540 56.329 0.107 0.000 1.787 67 c CB -1.191 41.343 42.510 0.040 0.000 1.900 67 c HN 0.621 nan 8.230 nan 0.000 0.520 68 D N -2.176 118.323 120.400 0.165 0.000 2.764 68 D HA 0.256 4.895 4.640 -0.002 0.000 0.293 68 D C -0.924 175.520 176.300 0.239 0.000 1.287 68 D CA -0.341 53.752 54.000 0.153 0.000 0.768 68 D CB 1.273 42.124 40.800 0.085 0.000 1.288 68 D HN 0.112 nan 8.370 nan 0.000 0.426 69 V N 1.553 121.591 119.914 0.207 0.000 2.814 69 V HA 0.345 4.464 4.120 -0.002 0.000 0.307 69 V C 1.634 177.865 176.094 0.228 0.000 1.089 69 V CA 1.583 63.996 62.300 0.189 0.000 1.212 69 V CB 0.931 32.820 31.823 0.109 0.000 0.912 69 V HN 0.721 nan 8.190 nan 0.000 0.497 70 G N 5.287 114.336 108.800 0.415 0.000 2.422 70 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.218 70 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.218 70 G C 0.286 175.123 174.900 -0.104 0.000 1.146 70 G CA 0.623 45.763 45.100 0.065 0.000 0.769 70 G HN 0.729 nan 8.290 nan 0.000 0.547 71 Y N 0.536 120.969 120.300 0.222 0.000 2.326 71 Y HA 0.245 4.794 4.550 -0.002 0.000 0.333 71 Y C 1.592 177.449 175.900 -0.073 0.000 1.240 71 Y CA -0.970 57.163 58.100 0.055 0.000 1.365 71 Y CB 0.412 38.892 38.460 0.034 0.000 1.289 71 Y HN -0.078 nan 8.280 nan 0.000 0.548 72 N N 0.785 119.474 118.700 -0.019 0.000 2.207 72 N HA -0.017 4.722 4.740 -0.002 0.000 0.182 72 N C -0.749 174.312 175.510 -0.748 0.000 1.020 72 N CA 1.205 54.039 53.050 -0.361 0.000 0.858 72 N CB 0.124 38.451 38.487 -0.268 0.000 0.991 72 N HN 0.415 nan 8.380 nan 0.000 0.427 73 F N -0.270 119.618 119.950 -0.103 0.000 2.619 73 F HA 0.452 4.977 4.527 -0.002 0.000 0.308 73 F C -0.753 174.977 175.800 -0.117 0.000 1.097 73 F CA -0.967 56.951 58.000 -0.136 0.000 0.953 73 F CB 1.328 40.162 39.000 -0.275 0.000 1.287 73 F HN -0.324 nan 8.300 nan 0.000 0.446 74 L N 3.487 124.762 121.223 0.087 0.000 2.319 74 L HA 0.670 5.008 4.340 -0.002 0.000 0.267 74 L C -0.883 175.962 176.870 -0.041 0.000 1.011 74 L CA -0.672 54.138 54.840 -0.050 0.000 0.818 74 L CB 1.797 43.787 42.059 -0.115 0.000 1.316 74 L HN 0.331 nan 8.230 nan 0.000 0.432 75 I N 0.986 121.456 120.570 -0.167 0.000 2.447 75 I HA 0.489 4.658 4.170 -0.002 0.000 0.287 75 I C 0.342 176.432 176.117 -0.045 0.000 1.023 75 I CA -0.212 60.960 61.300 -0.213 0.000 1.083 75 I CB 1.345 38.885 38.000 -0.767 0.000 1.245 75 I HN 0.662 nan 8.210 nan 0.000 0.434 76 G N 4.027 112.891 108.800 0.106 0.000 2.488 76 G HA2 0.393 4.352 3.960 -0.002 0.000 0.318 76 G HA3 0.393 4.352 3.960 -0.002 0.000 0.318 76 G C 0.323 175.315 174.900 0.154 0.000 1.188 76 G CA -0.308 44.866 45.100 0.124 0.000 0.944 76 G HN 0.695 nan 8.290 nan 0.000 0.495 77 E N -0.202 120.102 120.200 0.173 0.000 2.502 77 E HA -0.059 4.290 4.350 -0.002 0.000 0.194 77 E C 0.967 177.648 176.600 0.135 0.000 1.062 77 E CA 0.421 56.929 56.400 0.180 0.000 0.867 77 E CB 0.361 30.191 29.700 0.217 0.000 0.888 77 E HN 0.651 nan 8.360 nan 0.000 0.510 78 D N -0.192 120.287 120.400 0.131 0.000 2.317 78 D HA -0.039 4.600 4.640 -0.002 0.000 0.211 78 D C 1.395 177.748 176.300 0.089 0.000 0.966 78 D CA 0.906 54.973 54.000 0.111 0.000 0.876 78 D CB 0.064 40.944 40.800 0.132 0.000 0.927 78 D HN 0.172 nan 8.370 nan 0.000 0.519 79 G N -0.317 108.536 108.800 0.088 0.000 2.163 79 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.213 79 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.213 79 G C -0.153 174.753 174.900 0.010 0.000 0.991 79 G CA 0.109 45.238 45.100 0.048 0.000 0.653 79 G HN 0.376 nan 8.290 nan 0.000 0.518 80 L N 0.648 121.884 121.223 0.022 0.000 2.334 80 L HA 0.760 5.099 4.340 -0.002 0.000 0.276 80 L C 0.568 177.355 176.870 -0.139 0.000 1.014 80 L CA -1.512 53.268 54.840 -0.100 0.000 0.815 80 L CB 2.064 44.002 42.059 -0.201 0.000 1.268 80 L HN -0.098 nan 8.230 nan 0.000 0.428 81 V N 1.707 121.490 119.914 -0.219 0.000 2.607 81 V HA 0.231 4.350 4.120 -0.002 0.000 0.289 81 V C -0.815 175.105 176.094 -0.291 0.000 1.053 81 V CA -0.272 61.932 62.300 -0.159 0.000 0.996 81 V CB 0.944 32.675 31.823 -0.154 0.000 0.995 81 V HN 0.404 nan 8.190 nan 0.000 0.476 82 Y N 1.855 122.133 120.300 -0.037 0.000 2.328 82 Y HA 0.336 4.885 4.550 -0.002 0.000 0.336 82 Y C 0.527 176.472 175.900 0.075 0.000 0.960 82 Y CA -0.532 57.527 58.100 -0.069 0.000 1.134 82 Y CB 1.297 39.524 38.460 -0.388 0.000 1.166 82 Y HN 0.644 nan 8.280 nan 0.000 0.464 83 E N 2.156 122.554 120.200 0.330 0.000 2.417 83 E HA 0.195 4.543 4.350 -0.002 0.000 0.261 83 E C 0.124 176.905 176.600 0.303 0.000 1.000 83 E CA 0.375 56.929 56.400 0.257 0.000 0.919 83 E CB 0.660 30.510 29.700 0.250 0.000 0.955 83 E HN 0.979 nan 8.360 nan 0.000 0.455 84 G N 3.948 112.703 108.800 -0.076 0.000 2.694 84 G HA2 0.040 3.999 3.960 -0.002 0.000 0.212 84 G HA3 0.040 3.999 3.960 -0.002 0.000 0.212 84 G C 0.718 175.563 174.900 -0.092 0.000 2.030 84 G CA -0.282 44.838 45.100 0.034 0.000 0.731 84 G HN 0.504 nan 8.290 nan 0.000 0.795 85 R N 0.482 120.849 120.500 -0.222 0.000 2.297 85 R HA 0.299 4.638 4.340 -0.002 0.000 0.197 85 R C 1.246 177.369 176.300 -0.294 0.000 0.943 85 R CA 0.573 56.566 56.100 -0.177 0.000 1.038 85 R CB 0.073 30.310 30.300 -0.104 0.000 0.957 85 R HN 0.727 nan 8.270 nan 0.000 0.484 86 G N 0.465 108.858 108.800 -0.679 0.000 2.741 86 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.222 86 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.222 86 G C 0.018 174.654 174.900 -0.440 0.000 1.364 86 G CA -0.098 44.556 45.100 -0.744 0.000 0.866 86 G HN 0.432 nan 8.290 nan 0.000 0.555 87 W N 0.036 121.387 121.300 0.085 0.000 2.595 87 W HA 0.126 4.785 4.660 -0.002 0.000 0.257 87 W C 2.361 178.929 176.519 0.082 0.000 1.267 87 W CA 0.779 58.229 57.345 0.175 0.000 1.300 87 W CB -0.010 29.566 29.460 0.193 0.000 1.120 87 W HN 0.574 nan 8.180 nan 0.000 0.618 88 N N -0.607 118.234 118.700 0.235 0.000 2.407 88 N HA 0.049 4.788 4.740 -0.002 0.000 0.182 88 N C 0.195 175.757 175.510 0.086 0.000 1.079 88 N CA 0.071 53.211 53.050 0.151 0.000 0.882 88 N CB 0.288 38.847 38.487 0.121 0.000 1.106 88 N HN -0.197 nan 8.380 nan 0.000 0.461 89 I N 1.940 122.536 120.570 0.045 0.000 2.365 89 I HA 0.103 4.272 4.170 -0.002 0.000 0.291 89 I C 0.546 176.677 176.117 0.023 0.000 1.004 89 I CA -0.753 60.558 61.300 0.018 0.000 1.311 89 I CB 0.964 38.956 38.000 -0.012 0.000 1.401 89 I HN 0.102 nan 8.210 nan 0.000 0.491 90 K N 4.367 124.780 120.400 0.022 0.000 2.472 90 K HA 0.205 4.524 4.320 -0.002 0.000 0.280 90 K C 0.386 176.987 176.600 0.003 0.000 1.028 90 K CA 0.047 56.350 56.287 0.027 0.000 1.045 90 K CB 0.541 33.038 32.500 -0.004 0.000 0.902 90 K HN 0.893 nan 8.250 nan 0.000 0.478 91 G N 1.746 110.588 108.800 0.070 0.000 2.535 91 G HA2 0.567 4.526 3.960 -0.002 0.000 0.303 91 G HA3 0.567 4.526 3.960 -0.002 0.000 0.303 91 G C -1.148 173.711 174.900 -0.069 0.000 1.237 91 G CA -0.604 44.541 45.100 0.076 0.000 0.986 91 G HN 0.679 nan 8.290 nan 0.000 0.494 92 A N -0.415 122.295 122.820 -0.184 0.000 2.893 92 A HA 0.619 4.938 4.320 -0.002 0.000 0.333 92 A C -0.021 177.392 177.584 -0.284 0.000 1.152 92 A CA -0.279 51.475 52.037 -0.473 0.000 0.782 92 A CB -0.037 18.312 19.000 -1.086 0.000 1.108 92 A HN 1.020 nan 8.150 nan 0.000 0.469 93 H N -1.853 117.165 119.070 -0.086 0.000 3.734 93 H HA 0.547 5.102 4.556 -0.002 0.000 0.253 93 H C 0.703 176.035 175.328 0.007 0.000 1.072 93 H CA 0.738 56.800 56.048 0.023 0.000 1.147 93 H CB 0.647 30.506 29.762 0.162 0.000 1.495 93 H HN 0.503 nan 8.280 nan 0.000 0.588 94 A N 0.865 123.400 122.820 -0.476 0.000 2.609 94 A HA 0.709 5.028 4.320 -0.002 0.000 0.286 94 A C 1.013 178.634 177.584 0.061 0.000 1.138 94 A CA 0.161 52.160 52.037 -0.064 0.000 0.960 94 A CB -0.349 18.663 19.000 0.021 0.000 1.208 94 A HN 1.034 nan 8.150 nan 0.000 0.541 95 G N 0.410 109.195 108.800 -0.024 0.000 2.712 95 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.683 95 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.683 95 G C -1.366 173.521 174.900 -0.022 0.000 1.320 95 G CA -0.239 44.873 45.100 0.020 0.000 0.847 95 G HN 0.140 nan 8.290 nan 0.000 0.553 96 P HA -0.112 nan 4.420 nan 0.000 0.218 96 P C 1.488 178.739 177.300 -0.081 0.000 1.146 96 P CA 2.324 65.389 63.100 -0.057 0.000 0.813 96 P CB -0.001 31.674 31.700 -0.042 0.000 0.778 97 T N -2.268 112.236 114.554 -0.084 0.000 2.976 97 T HA -0.001 4.348 4.350 -0.002 0.000 0.257 97 T C 1.270 175.700 174.700 -0.451 0.000 1.051 97 T CA 0.936 62.876 62.100 -0.267 0.000 1.141 97 T CB -0.470 68.205 68.868 -0.322 0.000 0.881 97 T HN 0.195 nan 8.240 nan 0.000 0.461 98 W N 1.537 122.798 121.300 -0.064 0.000 2.762 98 W HA 0.291 4.950 4.660 -0.002 0.000 0.265 98 W C 2.036 178.534 176.519 -0.035 0.000 1.263 98 W CA -0.608 56.711 57.345 -0.043 0.000 1.411 98 W CB -0.348 29.094 29.460 -0.031 0.000 1.065 98 W HN 0.081 nan 8.180 nan 0.000 0.609 99 N N 1.260 119.970 118.700 0.016 0.000 2.061 99 N HA -0.163 4.576 4.740 -0.002 0.000 0.193 99 N C -0.838 174.703 175.510 0.053 0.000 1.030 99 N CA 1.777 54.786 53.050 -0.069 0.000 0.856 99 N CB -2.015 36.365 38.487 -0.179 0.000 1.023 99 N HN 0.135 nan 8.380 nan 0.000 0.424 100 P HA 0.031 nan 4.420 nan 0.000 0.241 100 P C 0.919 178.266 177.300 0.078 0.000 1.191 100 P CA 0.887 64.005 63.100 0.029 0.000 0.771 100 P CB -0.071 31.616 31.700 -0.021 0.000 0.929 101 I N -3.919 116.728 120.570 0.129 0.000 3.966 101 I HA 0.334 4.503 4.170 -0.002 0.000 0.324 101 I C -0.009 176.352 176.117 0.407 0.000 1.517 101 I CA -0.556 60.877 61.300 0.222 0.000 1.117 101 I CB 0.388 38.495 38.000 0.179 0.000 1.190 101 I HN -0.185 nan 8.210 nan 0.000 0.466 102 S N 0.584 116.523 115.700 0.400 0.000 2.697 102 S HA 0.708 5.176 4.470 -0.002 0.000 0.289 102 S C -0.967 173.867 174.600 0.391 0.000 1.149 102 S CA -0.742 57.745 58.200 0.478 0.000 0.850 102 S CB 2.601 66.164 63.200 0.605 0.000 1.151 102 S HN 0.082 nan 8.310 nan 0.000 0.491 103 I N 1.628 122.393 120.570 0.324 0.000 2.389 103 I HA 0.457 4.626 4.170 -0.002 0.000 0.288 103 I C 0.620 176.738 176.117 0.002 0.000 0.999 103 I CA -0.278 61.146 61.300 0.207 0.000 1.129 103 I CB 0.859 39.023 38.000 0.274 0.000 1.288 103 I HN 1.015 nan 8.210 nan 0.000 0.444 104 G N 7.828 116.402 108.800 -0.378 0.000 2.356 104 G HA2 0.565 4.524 3.960 -0.002 0.000 0.312 104 G HA3 0.565 4.524 3.960 -0.002 0.000 0.312 104 G C -0.276 174.489 174.900 -0.225 0.000 1.096 104 G CA -0.360 44.253 45.100 -0.811 0.000 0.950 104 G HN 0.636 nan 8.290 nan 0.000 0.428 105 I N 0.856 121.374 120.570 -0.087 0.000 2.377 105 I HA 0.794 4.963 4.170 -0.002 0.000 0.293 105 I C -0.458 175.607 176.117 -0.086 0.000 0.987 105 I CA -0.706 60.569 61.300 -0.042 0.000 1.185 105 I CB 2.448 40.437 38.000 -0.019 0.000 1.341 105 I HN 0.300 nan 8.210 nan 0.000 0.455 106 S N 6.154 121.713 115.700 -0.235 0.000 2.561 106 S HA 0.587 5.056 4.470 -0.002 0.000 0.303 106 S C -0.818 173.719 174.600 -0.105 0.000 1.110 106 S CA -0.528 57.517 58.200 -0.258 0.000 1.034 106 S CB 0.627 63.241 63.200 -0.977 0.000 1.010 106 S HN 0.534 nan 8.310 nan 0.000 0.482 107 F N 3.851 123.813 119.950 0.020 0.000 2.471 107 F HA 0.343 4.869 4.527 -0.001 0.000 0.353 107 F C 1.025 176.941 175.800 0.194 0.000 1.113 107 F CA -0.219 57.855 58.000 0.123 0.000 1.262 107 F CB 0.828 39.907 39.000 0.130 0.000 1.146 107 F HN 0.352 nan 8.300 nan 0.000 0.578 108 M N 3.661 123.433 119.600 0.288 0.000 2.135 108 M HA 0.469 4.948 4.480 -0.002 0.000 0.345 108 M C 0.367 176.795 176.300 0.213 0.000 1.340 108 M CA 0.093 55.488 55.300 0.158 0.000 1.162 108 M CB 0.193 32.797 32.600 0.007 0.000 1.570 108 M HN 0.841 nan 8.290 nan 0.000 0.454 109 G N 2.384 111.206 108.800 0.036 0.000 2.357 109 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.289 109 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.289 109 G C -1.994 172.526 174.900 -0.633 0.000 1.302 109 G CA -0.952 44.018 45.100 -0.217 0.000 0.936 109 G HN 0.593 nan 8.290 nan 0.000 0.513 110 N N -0.183 118.047 118.700 -0.783 0.000 2.407 110 N HA 0.494 5.233 4.740 -0.002 0.000 0.277 110 N C -0.932 174.147 175.510 -0.718 0.000 0.995 110 N CA -0.427 52.199 53.050 -0.707 0.000 0.903 110 N CB 1.210 39.473 38.487 -0.374 0.000 1.218 110 N HN 0.441 nan 8.380 nan 0.000 0.487 111 Y N 2.690 123.147 120.300 0.262 0.000 2.720 111 Y HA 0.249 4.798 4.550 -0.002 0.000 0.277 111 Y C 1.695 177.641 175.900 0.077 0.000 1.144 111 Y CA -0.408 57.765 58.100 0.122 0.000 1.221 111 Y CB 0.281 38.777 38.460 0.060 0.000 1.163 111 Y HN 0.453 nan 8.280 nan 0.000 0.537 112 M N 0.794 120.474 119.600 0.133 0.000 2.086 112 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 112 M C 0.663 176.992 176.300 0.048 0.000 1.067 112 M CA 1.625 56.974 55.300 0.082 0.000 1.116 112 M CB -0.620 32.016 32.600 0.059 0.000 1.348 112 M HN 0.503 nan 8.290 nan 0.000 0.407 113 N N -0.705 118.014 118.700 0.031 0.000 2.365 113 N HA 0.184 4.923 4.740 -0.002 0.000 0.257 113 N C -0.150 175.371 175.510 0.018 0.000 1.287 113 N CA -0.260 52.800 53.050 0.018 0.000 0.882 113 N CB 0.688 39.177 38.487 0.003 0.000 1.250 113 N HN 0.171 nan 8.380 nan 0.000 0.507 114 R N 0.519 121.049 120.500 0.050 0.000 2.668 114 R HA 0.560 4.899 4.340 -0.002 0.000 0.272 114 R C -1.633 174.768 176.300 0.169 0.000 1.019 114 R CA -0.729 55.410 56.100 0.065 0.000 0.894 114 R CB 1.956 32.259 30.300 0.004 0.000 1.228 114 R HN -0.020 nan 8.270 nan 0.000 0.460 115 V N 0.428 120.401 119.914 0.098 0.000 2.769 115 V HA 0.734 4.853 4.120 -0.002 0.000 0.312 115 V C -2.646 173.445 176.094 -0.005 0.000 1.058 115 V CA -2.394 59.916 62.300 0.017 0.000 0.952 115 V CB 1.370 33.168 31.823 -0.041 0.000 1.019 115 V HN 0.674 nan 8.190 nan 0.000 0.445 116 P HA 0.397 nan 4.420 nan 0.000 0.278 116 P C -2.673 174.614 177.300 -0.022 0.000 1.238 116 P CA -1.507 61.501 63.100 -0.155 0.000 0.794 116 P CB -0.009 31.444 31.700 -0.411 0.000 0.955 117 P HA 0.089 nan 4.420 nan 0.000 0.270 117 P C -2.053 175.282 177.300 0.059 0.000 1.223 117 P CA -1.279 61.852 63.100 0.052 0.000 0.785 117 P CB -0.224 31.518 31.700 0.070 0.000 0.923 118 P HA -0.211 nan 4.420 nan 0.000 0.218 118 P C 1.640 178.977 177.300 0.061 0.000 1.154 118 P CA 2.068 65.198 63.100 0.050 0.000 0.872 118 P CB -0.257 31.463 31.700 0.034 0.000 0.790 119 R N -0.523 120.012 120.500 0.058 0.000 2.120 119 R HA -0.002 4.337 4.340 -0.002 0.000 0.234 119 R C 2.162 178.506 176.300 0.074 0.000 1.123 119 R CA 1.539 57.671 56.100 0.053 0.000 0.975 119 R CB -1.488 28.840 30.300 0.046 0.000 0.866 119 R HN 0.071 nan 8.270 nan 0.000 0.446 120 A N 2.086 124.979 122.820 0.121 0.000 1.898 120 A HA -0.017 4.301 4.320 -0.002 0.000 0.216 120 A C 2.299 180.034 177.584 0.251 0.000 1.181 120 A CA 1.005 53.148 52.037 0.177 0.000 0.620 120 A CB -0.429 18.741 19.000 0.284 0.000 0.819 120 A HN 0.260 nan 8.150 nan 0.000 0.442 121 L N -1.142 120.241 121.223 0.268 0.000 2.027 121 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 121 L C 2.862 179.799 176.870 0.111 0.000 1.074 121 L CA 1.452 56.464 54.840 0.287 0.000 0.745 121 L CB -0.541 41.642 42.059 0.207 0.000 0.898 121 L HN 0.339 nan 8.230 nan 0.000 0.433 122 R N 0.029 120.556 120.500 0.045 0.000 2.091 122 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 122 R C 2.457 178.730 176.300 -0.045 0.000 1.136 122 R CA 1.363 57.451 56.100 -0.020 0.000 0.959 122 R CB -0.554 29.738 30.300 -0.014 0.000 0.856 122 R HN 0.379 nan 8.270 nan 0.000 0.437 123 A N 1.386 124.188 122.820 -0.030 0.000 1.873 123 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 123 A C 2.411 179.924 177.584 -0.119 0.000 1.193 123 A CA 1.975 53.967 52.037 -0.075 0.000 0.629 123 A CB -0.841 18.114 19.000 -0.076 0.000 0.826 123 A HN 0.425 nan 8.150 nan 0.000 0.447 124 A N -0.867 121.889 122.820 -0.107 0.000 1.883 124 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 124 A C 2.132 179.632 177.584 -0.141 0.000 1.186 124 A CA 1.715 53.684 52.037 -0.112 0.000 0.624 124 A CB -0.608 18.453 19.000 0.102 0.000 0.822 124 A HN 0.675 nan 8.150 nan 0.000 0.444 125 Q N -1.008 118.668 119.800 -0.207 0.000 2.230 125 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 125 Q C 1.870 177.758 176.000 -0.186 0.000 0.963 125 Q CA 1.140 56.761 55.803 -0.305 0.000 0.866 125 Q CB -0.252 28.238 28.738 -0.413 0.000 0.931 125 Q HN 0.683 nan 8.270 nan 0.000 0.452 126 N N 1.265 119.880 118.700 -0.141 0.000 2.039 126 N HA -0.163 4.576 4.740 -0.002 0.000 0.193 126 N C 1.643 177.088 175.510 -0.108 0.000 1.044 126 N CA 0.780 53.765 53.050 -0.108 0.000 0.847 126 N CB -0.280 38.153 38.487 -0.090 0.000 1.030 126 N HN 0.118 nan 8.380 nan 0.000 0.422 127 L N 0.711 121.856 121.223 -0.131 0.000 2.043 127 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 127 L C 1.907 178.745 176.870 -0.055 0.000 1.075 127 L CA 1.557 56.314 54.840 -0.138 0.000 0.752 127 L CB -0.570 41.316 42.059 -0.287 0.000 0.891 127 L HN 0.275 nan 8.230 nan 0.000 0.432 128 L N -0.976 120.183 121.223 -0.106 0.000 2.056 128 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 128 L C 2.659 179.417 176.870 -0.186 0.000 1.078 128 L CA 1.130 55.872 54.840 -0.162 0.000 0.749 128 L CB -0.955 40.996 42.059 -0.180 0.000 0.901 128 L HN 0.371 nan 8.230 nan 0.000 0.433 129 A N -0.903 121.840 122.820 -0.128 0.000 1.969 129 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 129 A C 2.494 180.005 177.584 -0.121 0.000 1.169 129 A CA 1.631 53.606 52.037 -0.104 0.000 0.635 129 A CB -1.112 17.839 19.000 -0.082 0.000 0.810 129 A HN 0.616 nan 8.150 nan 0.000 0.445 130 c N -0.541 117.992 118.600 -0.110 0.000 2.453 130 c HA 0.081 4.650 4.570 -0.002 0.000 0.277 130 c C 2.923 176.848 174.090 -0.276 0.000 1.262 130 c CA 1.245 57.506 56.329 -0.114 0.000 1.718 130 c CB -1.512 40.988 42.510 -0.017 0.000 2.031 130 c HN 0.573 nan 8.230 nan 0.000 0.480 131 G N 0.240 108.814 108.800 -0.377 0.000 2.442 131 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.219 131 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.219 131 G C 1.725 176.230 174.900 -0.658 0.000 1.141 131 G CA 1.419 45.886 45.100 -1.056 0.000 0.763 131 G HN 0.491 nan 8.290 nan 0.000 0.554 132 V N 1.404 121.091 119.914 -0.378 0.000 2.307 132 V HA -0.093 4.026 4.120 -0.002 0.000 0.245 132 V C 3.317 179.295 176.094 -0.193 0.000 1.045 132 V CA 1.942 64.107 62.300 -0.225 0.000 1.024 132 V CB -0.788 30.979 31.823 -0.093 0.000 0.651 132 V HN 0.470 nan 8.190 nan 0.000 0.449 133 A N -0.473 122.238 122.820 -0.182 0.000 1.978 133 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 133 A C 2.102 179.586 177.584 -0.167 0.000 1.170 133 A CA 1.587 53.540 52.037 -0.140 0.000 0.636 133 A CB -0.486 18.446 19.000 -0.114 0.000 0.810 133 A HN 0.536 nan 8.150 nan 0.000 0.448 134 L N -1.354 119.713 121.223 -0.261 0.000 2.554 134 L HA 0.151 4.490 4.340 -0.002 0.000 0.226 134 L C 1.685 178.405 176.870 -0.249 0.000 1.137 134 L CA 0.488 55.165 54.840 -0.272 0.000 0.863 134 L CB -0.310 41.497 42.059 -0.421 0.000 0.985 134 L HN 0.579 nan 8.230 nan 0.000 0.451 135 G N 0.022 108.679 108.800 -0.238 0.000 2.160 135 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.251 135 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.251 135 G C 0.900 175.678 174.900 -0.203 0.000 1.008 135 G CA 0.487 45.484 45.100 -0.173 0.000 0.724 135 G HN 0.465 nan 8.290 nan 0.000 0.514 136 A N -1.153 121.449 122.820 -0.364 0.000 2.081 136 A HA 0.689 5.008 4.320 -0.002 0.000 0.214 136 A C 1.053 178.500 177.584 -0.229 0.000 1.158 136 A CA 0.970 52.796 52.037 -0.353 0.000 0.724 136 A CB 0.272 18.788 19.000 -0.807 0.000 0.826 136 A HN 0.698 nan 8.150 nan 0.000 0.463 137 L N -0.016 121.035 121.223 -0.287 0.000 2.370 137 L HA 0.424 4.763 4.340 -0.002 0.000 0.266 137 L C -0.100 176.730 176.870 -0.067 0.000 1.002 137 L CA -1.011 53.731 54.840 -0.163 0.000 0.818 137 L CB 1.922 43.793 42.059 -0.314 0.000 1.325 137 L HN 0.185 nan 8.230 nan 0.000 0.418 138 R N 0.214 120.733 120.500 0.032 0.000 2.738 138 R HA 0.049 4.388 4.340 -0.002 0.000 0.268 138 R C 1.126 177.524 176.300 0.164 0.000 1.062 138 R CA 0.271 56.413 56.100 0.070 0.000 1.158 138 R CB 0.667 31.004 30.300 0.062 0.000 1.046 138 R HN 0.802 nan 8.270 nan 0.000 0.493 139 S N 0.525 116.294 115.700 0.116 0.000 2.489 139 S HA -0.096 4.373 4.470 -0.002 0.000 0.228 139 S C 0.865 175.585 174.600 0.199 0.000 0.995 139 S CA 0.594 58.886 58.200 0.153 0.000 0.934 139 S CB -0.089 63.157 63.200 0.077 0.000 0.771 139 S HN 0.758 nan 8.310 nan 0.000 0.522 140 N N 0.919 119.698 118.700 0.132 0.000 2.458 140 N HA 0.104 4.843 4.740 -0.002 0.000 0.274 140 N C -0.200 175.345 175.510 0.059 0.000 1.242 140 N CA -0.883 52.201 53.050 0.056 0.000 0.904 140 N CB -0.886 37.601 38.487 -0.001 0.000 1.206 140 N HN 0.632 nan 8.380 nan 0.000 0.510 141 Y N 0.299 120.695 120.300 0.160 0.000 2.385 141 Y HA 0.451 4.999 4.550 -0.002 0.000 0.346 141 Y C -0.212 175.815 175.900 0.212 0.000 1.270 141 Y CA -0.704 57.445 58.100 0.083 0.000 1.472 141 Y CB 0.523 39.003 38.460 0.033 0.000 1.354 141 Y HN 0.021 nan 8.280 nan 0.000 0.611 142 E N 1.177 121.542 120.200 0.276 0.000 2.266 142 E HA 0.570 4.919 4.350 -0.002 0.000 0.268 142 E C -1.527 175.333 176.600 0.433 0.000 0.879 142 E CA -1.207 55.349 56.400 0.260 0.000 0.762 142 E CB 2.721 32.580 29.700 0.266 0.000 1.199 142 E HN 0.517 nan 8.360 nan 0.000 0.422 143 V N 3.153 123.253 119.914 0.310 0.000 2.483 143 V HA 0.384 4.503 4.120 -0.002 0.000 0.295 143 V C -0.192 175.878 176.094 -0.041 0.000 1.035 143 V CA -0.666 61.811 62.300 0.295 0.000 0.896 143 V CB 1.345 33.455 31.823 0.478 0.000 0.986 143 V HN 0.524 nan 8.190 nan 0.000 0.447 144 K N 2.532 122.918 120.400 -0.023 0.000 2.375 144 K HA 0.601 4.920 4.320 -0.002 0.000 0.249 144 K C 0.063 176.697 176.600 0.056 0.000 0.942 144 K CA -0.516 55.662 56.287 -0.182 0.000 0.806 144 K CB 2.542 34.853 32.500 -0.315 0.000 1.227 144 K HN 0.809 nan 8.250 nan 0.000 0.430 145 G N -0.297 108.642 108.800 0.231 0.000 2.507 145 G HA2 0.054 4.013 3.960 -0.002 0.000 0.271 145 G HA3 0.054 4.013 3.960 -0.002 0.000 0.271 145 G C 0.701 175.715 174.900 0.190 0.000 1.189 145 G CA -0.167 45.127 45.100 0.324 0.000 0.859 145 G HN 0.850 nan 8.290 nan 0.000 0.542 146 H N 0.800 119.899 119.070 0.049 0.000 2.319 146 H HA -0.171 4.384 4.556 -0.001 0.000 0.299 146 H C 2.614 177.904 175.328 -0.062 0.000 1.092 146 H CA 1.603 57.656 56.048 0.008 0.000 1.302 146 H CB 0.262 30.056 29.762 0.055 0.000 1.373 146 H HN 0.603 nan 8.280 nan 0.000 0.497 147 R N 0.348 120.776 120.500 -0.120 0.000 2.293 147 R HA -0.090 4.248 4.340 -0.002 0.000 0.219 147 R C 0.781 176.973 176.300 -0.179 0.000 1.091 147 R CA 1.615 57.562 56.100 -0.255 0.000 1.004 147 R CB -0.039 30.025 30.300 -0.394 0.000 0.865 147 R HN 0.355 nan 8.270 nan 0.000 0.469 148 D N 0.932 121.277 120.400 -0.091 0.000 2.355 148 D HA -0.035 4.604 4.640 -0.002 0.000 0.218 148 D C 1.523 177.732 176.300 -0.151 0.000 1.004 148 D CA 1.132 55.092 54.000 -0.067 0.000 0.880 148 D CB 0.968 41.769 40.800 0.001 0.000 0.911 148 D HN 0.371 nan 8.370 nan 0.000 0.528 149 V N -3.599 116.206 119.914 -0.181 0.000 3.392 149 V HA 0.276 4.395 4.120 -0.002 0.000 0.285 149 V C -0.108 175.961 176.094 -0.043 0.000 1.582 149 V CA -0.167 62.005 62.300 -0.214 0.000 1.034 149 V CB 0.997 32.377 31.823 -0.737 0.000 0.846 149 V HN -0.222 nan 8.190 nan 0.000 0.431 150 Q N 1.470 121.231 119.800 -0.065 0.000 2.456 150 Q HA 0.538 4.877 4.340 -0.002 0.000 0.284 150 Q C -3.171 172.739 176.000 -0.150 0.000 1.061 150 Q CA -1.618 54.146 55.803 -0.066 0.000 0.799 150 Q CB 2.651 31.343 28.738 -0.077 0.000 1.445 150 Q HN 0.195 nan 8.270 nan 0.000 0.411 151 P HA 0.203 nan 4.420 nan 0.000 0.286 151 P C -0.557 176.653 177.300 -0.151 0.000 1.321 151 P CA 0.096 63.132 63.100 -0.107 0.000 0.790 151 P CB 0.803 32.472 31.700 -0.052 0.000 0.897 152 T N 1.958 116.394 114.554 -0.197 0.000 2.831 152 T HA 0.183 4.532 4.350 -0.002 0.000 0.333 152 T C 0.377 174.965 174.700 -0.185 0.000 1.684 152 T CA -0.599 61.383 62.100 -0.197 0.000 1.049 152 T CB 0.423 69.067 68.868 -0.372 0.000 1.518 152 T HN 0.078 nan 8.240 nan 0.000 0.491 153 L N 1.703 122.861 121.223 -0.108 0.000 2.446 153 L HA 0.253 4.592 4.340 -0.002 0.000 0.219 153 L C 1.634 178.389 176.870 -0.192 0.000 1.116 153 L CA 0.228 54.998 54.840 -0.117 0.000 0.844 153 L CB 0.008 42.052 42.059 -0.025 0.000 0.970 153 L HN 0.704 nan 8.230 nan 0.000 0.457 154 S N 1.384 116.982 115.700 -0.170 0.000 2.560 154 S HA 0.071 4.540 4.470 -0.002 0.000 0.284 154 S C -1.431 173.041 174.600 -0.214 0.000 1.327 154 S CA -1.011 56.995 58.200 -0.324 0.000 1.055 154 S CB 0.692 63.998 63.200 0.177 0.000 0.868 154 S HN 0.040 nan 8.310 nan 0.000 0.506 155 P HA 0.233 nan 4.420 nan 0.000 0.255 155 P C 0.432 177.396 177.300 -0.560 0.000 1.301 155 P CA 0.426 63.297 63.100 -0.382 0.000 0.817 155 P CB -0.818 30.853 31.700 -0.048 0.000 1.259 156 G N 1.043 109.576 108.800 -0.446 0.000 2.907 156 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.686 156 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.686 156 G C 0.074 174.974 174.900 -0.001 0.000 1.115 156 G CA -0.470 44.572 45.100 -0.097 0.000 0.760 156 G HN -0.049 nan 8.290 nan 0.000 0.620 157 D N 1.005 121.413 120.400 0.014 0.000 2.106 157 D HA -0.146 4.493 4.640 -0.002 0.000 0.191 157 D C 2.571 178.895 176.300 0.041 0.000 0.997 157 D CA 1.513 55.532 54.000 0.033 0.000 0.834 157 D CB 0.061 40.870 40.800 0.014 0.000 0.956 157 D HN 0.468 nan 8.370 nan 0.000 0.448 158 R N 0.169 120.688 120.500 0.032 0.000 2.073 158 R HA -0.080 4.258 4.340 -0.002 0.000 0.234 158 R C 2.368 178.622 176.300 -0.076 0.000 1.134 158 R CA 0.345 56.441 56.100 -0.007 0.000 0.952 158 R CB -1.233 29.079 30.300 0.020 0.000 0.850 158 R HN 0.244 nan 8.270 nan 0.000 0.433 159 L N 0.261 121.435 121.223 -0.081 0.000 1.976 159 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 159 L C 2.298 179.014 176.870 -0.258 0.000 1.071 159 L CA 1.698 56.378 54.840 -0.266 0.000 0.746 159 L CB -1.178 40.671 42.059 -0.351 0.000 0.890 159 L HN 0.129 nan 8.230 nan 0.000 0.432 160 Y N 0.767 120.910 120.300 -0.261 0.000 2.139 160 Y HA -0.344 4.205 4.550 -0.001 0.000 0.282 160 Y C 2.642 178.356 175.900 -0.311 0.000 1.179 160 Y CA 2.395 60.338 58.100 -0.262 0.000 1.161 160 Y CB -0.347 38.007 38.460 -0.177 0.000 0.970 160 Y HN 0.512 nan 8.280 nan 0.000 0.511 161 E N -0.072 120.003 120.200 -0.209 0.000 2.085 161 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 161 E C 2.221 178.596 176.600 -0.375 0.000 0.994 161 E CA 1.761 57.998 56.400 -0.272 0.000 0.801 161 E CB -0.355 29.271 29.700 -0.124 0.000 0.743 161 E HN 0.628 nan 8.360 nan 0.000 0.453 162 I N 1.403 121.762 120.570 -0.351 0.000 2.252 162 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 162 I C 2.477 178.221 176.117 -0.621 0.000 1.102 162 I CA 0.985 62.079 61.300 -0.344 0.000 1.385 162 I CB -0.294 37.554 38.000 -0.253 0.000 1.064 162 I HN 0.299 nan 8.210 nan 0.000 0.414 163 I N -1.599 118.393 120.570 -0.964 0.000 3.001 163 I HA -0.190 3.979 4.170 -0.002 0.000 0.268 163 I C 1.969 177.462 176.117 -1.040 0.000 1.267 163 I CA 1.059 61.450 61.300 -1.513 0.000 1.472 163 I CB -0.578 36.619 38.000 -1.338 0.000 1.089 163 I HN 0.299 nan 8.210 nan 0.000 0.468 164 Q N 1.535 120.705 119.800 -1.050 0.000 2.297 164 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 164 Q C 2.219 177.882 176.000 -0.562 0.000 0.962 164 Q CA 1.953 57.020 55.803 -1.226 0.000 0.879 164 Q CB -0.124 28.019 28.738 -0.991 0.000 0.947 164 Q HN 0.782 nan 8.270 nan 0.000 0.462 165 T N -2.851 111.505 114.554 -0.329 0.000 3.088 165 T HA -0.050 4.299 4.350 -0.002 0.000 0.259 165 T C 0.247 175.061 174.700 0.189 0.000 1.122 165 T CA -0.361 61.709 62.100 -0.050 0.000 1.095 165 T CB -0.026 68.847 68.868 0.009 0.000 0.930 165 T HN 0.076 nan 8.240 nan 0.000 0.508 166 W N 2.573 123.856 121.300 -0.030 0.000 2.210 166 W HA 0.486 5.146 4.660 -0.000 0.000 0.330 166 W C 1.924 178.499 176.519 0.094 0.000 1.334 166 W CA -1.314 56.070 57.345 0.064 0.000 1.227 166 W CB 0.332 29.870 29.460 0.130 0.000 1.178 166 W HN 0.170 nan 8.180 nan 0.000 0.560 167 S N 1.736 117.604 115.700 0.279 0.000 2.407 167 S HA -0.286 4.183 4.470 -0.002 0.000 0.235 167 S C 1.178 175.798 174.600 0.033 0.000 1.036 167 S CA 1.918 60.197 58.200 0.132 0.000 1.013 167 S CB -0.250 63.021 63.200 0.117 0.000 0.820 167 S HN 0.519 nan 8.310 nan 0.000 0.476 168 H N -1.418 117.698 119.070 0.078 0.000 2.594 168 H HA 0.321 4.875 4.556 -0.002 0.000 0.279 168 H C -0.463 174.916 175.328 0.085 0.000 1.042 168 H CA -0.390 55.617 56.048 -0.068 0.000 1.177 168 H CB -0.123 29.346 29.762 -0.488 0.000 1.524 168 H HN 0.495 nan 8.280 nan 0.000 0.537 169 Y N 1.813 122.222 120.300 0.181 0.000 2.465 169 Y HA 0.205 4.754 4.550 -0.002 0.000 0.331 169 Y C 0.139 176.074 175.900 0.059 0.000 1.102 169 Y CA -0.202 57.968 58.100 0.117 0.000 1.358 169 Y CB 0.277 38.755 38.460 0.029 0.000 1.213 169 Y HN 0.007 nan 8.280 nan 0.000 0.525 170 R N 5.352 125.547 120.500 -0.508 0.000 2.473 170 R HA 0.655 4.994 4.340 -0.002 0.000 0.303 170 R C -0.948 175.109 176.300 -0.406 0.000 1.002 170 R CA -0.527 55.412 56.100 -0.268 0.000 0.884 170 R CB 0.768 31.035 30.300 -0.055 0.000 1.173 170 R HN 0.847 nan 8.270 nan 0.000 0.464 171 A N 0.000 122.727 122.820 -0.155 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 171 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 171 A CB 0.000 19.124 19.000 0.207 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486