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 3nno_1_A 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 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 2 D N 3.414 123.797 120.400 -0.029 0.000 2.359 2 D HA 0.287 4.927 4.640 0.001 0.000 0.230 2 D C -1.835 174.448 176.300 -0.027 0.000 1.118 2 D CA -1.308 52.676 54.000 -0.026 0.000 0.844 2 D CB 1.207 41.989 40.800 -0.029 0.000 1.059 2 D HN 0.005 nan 8.370 nan 0.000 0.493 3 P HA -0.051 nan 4.420 nan 0.000 0.217 3 P C -1.742 175.549 177.300 -0.016 0.000 1.148 3 P CA 0.512 63.603 63.100 -0.015 0.000 0.828 3 P CB -0.939 30.756 31.700 -0.009 0.000 0.783 4 P HA 0.027 nan 4.420 nan 0.000 0.251 4 P C -0.044 177.243 177.300 -0.022 0.000 1.154 4 P CA 0.495 63.583 63.100 -0.019 0.000 0.805 4 P CB -0.159 31.527 31.700 -0.023 0.000 0.759 5 A N 2.826 125.639 122.820 -0.011 0.000 2.386 5 A HA 0.394 4.714 4.320 0.001 0.000 0.246 5 A C 0.218 177.797 177.584 -0.008 0.000 1.089 5 A CA -0.043 51.992 52.037 -0.003 0.000 0.790 5 A CB 0.299 19.305 19.000 0.010 0.000 1.042 5 A HN 0.643 nan 8.150 nan 0.000 0.497 6 c N -0.984 117.618 118.600 0.004 0.000 3.170 6 c HA 0.746 5.317 4.570 0.001 0.000 0.319 6 c C 0.411 174.508 174.090 0.012 0.000 1.260 6 c CA 0.695 57.021 56.329 -0.004 0.000 1.374 6 c CB 0.743 43.236 42.510 -0.028 0.000 1.739 6 c HN 2.631 nan 8.230 nan 0.000 0.479 7 G N 2.965 111.758 108.800 -0.012 0.000 2.880 7 G HA2 -0.076 3.885 3.960 0.001 0.000 0.617 7 G HA3 -0.076 3.885 3.960 0.001 0.000 0.617 7 G C -0.316 174.569 174.900 -0.025 0.000 1.493 7 G CA 0.014 45.098 45.100 -0.027 0.000 0.916 7 G HN 1.315 nan 8.290 nan 0.000 0.553 8 S N 0.509 116.181 115.700 -0.047 0.000 2.252 8 S HA 0.479 4.949 4.470 0.001 0.000 0.180 8 S C 0.506 175.063 174.600 -0.073 0.000 1.534 8 S CA -0.334 57.838 58.200 -0.047 0.000 1.141 8 S CB 0.048 63.220 63.200 -0.047 0.000 1.122 8 S HN 0.575 nan 8.310 nan 0.000 0.475 9 I N 2.153 122.695 120.570 -0.046 0.000 2.342 9 I HA 0.220 4.390 4.170 0.001 0.000 0.291 9 I C 0.009 176.098 176.117 -0.046 0.000 1.010 9 I CA -0.503 60.770 61.300 -0.044 0.000 1.308 9 I CB 1.301 39.328 38.000 0.045 0.000 1.400 9 I HN 0.122 nan 8.210 nan 0.000 0.488 10 V N 9.238 129.063 119.914 -0.148 0.000 2.439 10 V HA 0.164 4.284 4.120 0.001 0.000 0.271 10 V C -2.029 174.123 176.094 0.098 0.000 1.040 10 V CA -1.433 60.796 62.300 -0.118 0.000 1.002 10 V CB 0.182 31.738 31.823 -0.445 0.000 1.000 10 V HN 0.579 nan 8.190 nan 0.000 0.477 11 P HA 0.274 nan 4.420 nan 0.000 0.274 11 P C 0.688 178.003 177.300 0.025 0.000 1.231 11 P CA -0.428 62.726 63.100 0.090 0.000 0.790 11 P CB 0.709 32.428 31.700 0.031 0.000 0.951 12 R N 1.331 121.769 120.500 -0.104 0.000 2.096 12 R HA -0.203 4.137 4.340 0.001 0.000 0.240 12 R C 2.225 178.149 176.300 -0.625 0.000 1.139 12 R CA 1.455 57.208 56.100 -0.578 0.000 0.952 12 R CB -0.521 29.539 30.300 -0.400 0.000 0.854 12 R HN 0.457 nan 8.270 nan 0.000 0.436 13 R N 1.154 121.480 120.500 -0.290 0.000 2.117 13 R HA -0.206 4.134 4.340 0.001 0.000 0.243 13 R C 2.060 178.269 176.300 -0.152 0.000 1.143 13 R CA 1.784 57.763 56.100 -0.201 0.000 0.968 13 R CB -0.114 30.123 30.300 -0.104 0.000 0.863 13 R HN 0.359 nan 8.270 nan 0.000 0.444 14 E N -0.213 119.935 120.200 -0.087 0.000 2.106 14 E HA -0.162 4.188 4.350 0.001 0.000 0.192 14 E C 1.421 178.109 176.600 0.146 0.000 0.984 14 E CA 1.298 57.721 56.400 0.038 0.000 0.806 14 E CB -0.102 29.648 29.700 0.082 0.000 0.750 14 E HN 0.573 nan 8.360 nan 0.000 0.458 15 W N -0.227 121.132 121.300 0.097 0.000 3.278 15 W HA 0.333 4.994 4.660 0.001 0.000 0.308 15 W C -0.460 176.106 176.519 0.079 0.000 1.253 15 W CA -0.228 57.195 57.345 0.130 0.000 1.759 15 W CB -0.138 29.466 29.460 0.241 0.000 1.093 15 W HN -0.091 nan 8.180 nan 0.000 0.648 16 R N 0.523 120.964 120.500 -0.100 0.000 3.223 16 R HA -0.103 4.237 4.340 0.001 0.000 0.262 16 R C 0.128 176.305 176.300 -0.206 0.000 1.052 16 R CA 0.550 56.584 56.100 -0.109 0.000 0.700 16 R CB -2.059 28.254 30.300 0.021 0.000 1.217 16 R HN 0.225 nan 8.270 nan 0.000 0.408 17 A N 1.021 123.501 122.820 -0.567 0.000 2.354 17 A HA 0.536 4.857 4.320 0.001 0.000 0.269 17 A C 0.595 178.016 177.584 -0.271 0.000 1.109 17 A CA -0.565 51.116 52.037 -0.593 0.000 0.800 17 A CB 0.438 18.681 19.000 -1.262 0.000 1.045 17 A HN 0.179 nan 8.150 nan 0.000 0.489 18 L N 1.225 122.377 121.223 -0.119 0.000 2.492 18 L HA 0.235 4.576 4.340 0.001 0.000 0.280 18 L C 1.328 178.152 176.870 -0.076 0.000 1.240 18 L CA 0.515 55.318 54.840 -0.063 0.000 0.831 18 L CB -0.553 41.504 42.059 -0.002 0.000 1.100 18 L HN 0.845 nan 8.230 nan 0.000 0.505 19 A N 2.047 124.836 122.820 -0.052 0.000 2.498 19 A HA 0.254 4.574 4.320 0.001 0.000 0.239 19 A C 0.630 178.205 177.584 -0.015 0.000 1.068 19 A CA 0.057 52.069 52.037 -0.042 0.000 0.766 19 A CB -0.008 18.975 19.000 -0.029 0.000 1.003 19 A HN 0.713 nan 8.150 nan 0.000 0.497 20 S N 0.040 115.733 115.700 -0.012 0.000 2.580 20 S HA 0.286 4.757 4.470 0.001 0.000 0.274 20 S C 0.551 175.159 174.600 0.013 0.000 1.329 20 S CA -0.381 57.827 58.200 0.012 0.000 1.036 20 S CB 0.383 63.589 63.200 0.010 0.000 0.919 20 S HN 0.631 nan 8.310 nan 0.000 0.515 21 E N 1.589 121.804 120.200 0.025 0.000 2.562 21 E HA 0.169 4.520 4.350 0.001 0.000 0.214 21 E C -0.072 176.539 176.600 0.018 0.000 0.979 21 E CA 0.006 56.418 56.400 0.020 0.000 1.002 21 E CB 0.007 29.723 29.700 0.027 0.000 1.048 21 E HN 0.574 nan 8.360 nan 0.000 0.488 22 c N 1.997 120.608 118.600 0.018 0.000 2.653 22 c HA 0.215 4.785 4.570 0.001 0.000 0.421 22 c C 1.708 175.800 174.090 0.004 0.000 1.334 22 c CA -0.264 56.070 56.329 0.008 0.000 1.885 22 c CB 0.312 42.824 42.510 0.004 0.000 2.645 22 c HN 0.250 nan 8.230 nan 0.000 0.601 23 R N 0.766 121.266 120.500 0.000 0.000 2.369 23 R HA 0.132 4.473 4.340 0.001 0.000 0.210 23 R C 0.186 176.488 176.300 0.002 0.000 0.881 23 R CA 0.027 56.128 56.100 0.002 0.000 1.031 23 R CB -0.020 30.281 30.300 0.002 0.000 1.184 23 R HN 0.759 nan 8.270 nan 0.000 0.581 24 E N 2.083 122.281 120.200 -0.003 0.000 2.344 24 E HA 0.122 4.473 4.350 0.001 0.000 0.270 24 E C -0.169 176.437 176.600 0.009 0.000 1.021 24 E CA 0.206 56.605 56.400 -0.001 0.000 0.887 24 E CB 0.937 30.630 29.700 -0.012 0.000 0.997 24 E HN -0.062 nan 8.360 nan 0.000 0.429 25 R N 1.562 122.073 120.500 0.017 0.000 2.596 25 R HA 0.429 4.770 4.340 0.001 0.000 0.267 25 R C -0.733 175.590 176.300 0.040 0.000 1.026 25 R CA -0.963 55.155 56.100 0.031 0.000 1.087 25 R CB 0.712 31.031 30.300 0.033 0.000 1.132 25 R HN 0.239 nan 8.270 nan 0.000 0.531 26 L N 0.647 121.906 121.223 0.060 0.000 2.329 26 L HA 0.314 4.654 4.340 0.001 0.000 0.279 26 L C -0.498 176.416 176.870 0.073 0.000 1.014 26 L CA -0.016 54.870 54.840 0.076 0.000 0.814 26 L CB 2.074 44.197 42.059 0.108 0.000 1.257 26 L HN 0.595 nan 8.230 nan 0.000 0.424 27 T N 4.698 119.291 114.554 0.065 0.000 2.779 27 T HA 0.359 4.709 4.350 0.001 0.000 0.296 27 T C 0.352 175.089 174.700 0.061 0.000 0.938 27 T CA -0.280 61.852 62.100 0.053 0.000 1.119 27 T CB 0.025 68.918 68.868 0.041 0.000 0.891 27 T HN 0.386 nan 8.240 nan 0.000 0.526 28 R N 3.583 124.113 120.500 0.051 0.000 2.410 28 R HA 0.422 4.763 4.340 0.001 0.000 0.288 28 R C -1.972 174.343 176.300 0.025 0.000 1.051 28 R CA -1.534 54.591 56.100 0.042 0.000 1.021 28 R CB 0.372 30.690 30.300 0.030 0.000 1.032 28 R HN 0.474 nan 8.270 nan 0.000 0.481 29 P HA 0.161 nan 4.420 nan 0.000 0.281 29 P C -0.682 176.646 177.300 0.047 0.000 1.249 29 P CA -0.477 62.637 63.100 0.022 0.000 0.810 29 P CB 1.036 32.740 31.700 0.007 0.000 1.008 30 V N 3.259 123.217 119.914 0.074 0.000 2.607 30 V HA 0.217 4.338 4.120 0.001 0.000 0.289 30 V C 1.985 178.129 176.094 0.083 0.000 1.053 30 V CA -0.147 62.220 62.300 0.112 0.000 0.996 30 V CB 1.164 33.095 31.823 0.180 0.000 0.995 30 V HN 0.659 nan 8.190 nan 0.000 0.476 31 R N 2.319 122.839 120.500 0.033 0.000 2.206 31 R HA 0.147 4.488 4.340 0.001 0.000 0.198 31 R C -0.503 175.670 176.300 -0.212 0.000 0.986 31 R CA 0.377 56.380 56.100 -0.163 0.000 1.029 31 R CB 0.324 30.369 30.300 -0.425 0.000 0.966 31 R HN 0.657 nan 8.270 nan 0.000 0.487 32 Y N -0.423 120.051 120.300 0.291 0.000 2.429 32 Y HA 0.425 4.975 4.550 0.000 0.000 0.342 32 Y C -0.522 175.558 175.900 0.301 0.000 1.004 32 Y CA -1.032 57.270 58.100 0.338 0.000 1.075 32 Y CB 2.217 40.949 38.460 0.453 0.000 1.214 32 Y HN -0.348 nan 8.280 nan 0.000 0.455 33 V N 4.171 124.353 119.914 0.446 0.000 2.384 33 V HA 0.430 4.550 4.120 0.001 0.000 0.287 33 V C -0.679 175.584 176.094 0.280 0.000 1.020 33 V CA -0.885 61.609 62.300 0.324 0.000 0.850 33 V CB 1.460 33.450 31.823 0.278 0.000 0.987 33 V HN 0.544 nan 8.190 nan 0.000 0.436 34 V N 5.992 126.038 119.914 0.219 0.000 2.370 34 V HA 0.412 4.532 4.120 0.001 0.000 0.283 34 V C -0.013 176.156 176.094 0.125 0.000 1.023 34 V CA -0.623 61.765 62.300 0.146 0.000 0.857 34 V CB 1.719 33.626 31.823 0.139 0.000 0.985 34 V HN 0.581 nan 8.190 nan 0.000 0.443 35 V N 5.282 125.283 119.914 0.145 0.000 2.407 35 V HA 0.621 4.742 4.120 0.001 0.000 0.278 35 V C 0.374 176.577 176.094 0.181 0.000 1.037 35 V CA 0.009 62.412 62.300 0.173 0.000 0.900 35 V CB 1.631 33.550 31.823 0.160 0.000 0.983 35 V HN 1.070 nan 8.190 nan 0.000 0.459 36 S N 3.412 119.239 115.700 0.212 0.000 2.667 36 S HA 0.777 5.247 4.470 0.001 0.000 0.292 36 S C -0.932 173.871 174.600 0.338 0.000 1.126 36 S CA -0.869 57.505 58.200 0.290 0.000 0.881 36 S CB 2.155 65.559 63.200 0.340 0.000 1.132 36 S HN 0.926 nan 8.310 nan 0.000 0.492 37 H N -1.509 117.711 119.070 0.251 0.000 2.573 37 H HA 0.591 5.148 4.556 0.001 0.000 0.351 37 H C 0.594 176.033 175.328 0.185 0.000 1.163 37 H CA -0.737 55.459 56.048 0.246 0.000 1.205 37 H CB 0.550 30.511 29.762 0.332 0.000 1.605 37 H HN 0.492 nan 8.280 nan 0.000 0.525 38 T N 1.950 116.568 114.554 0.107 0.000 2.867 38 T HA 0.051 4.402 4.350 0.001 0.000 0.268 38 T C 1.480 176.076 174.700 -0.173 0.000 1.057 38 T CA 2.188 64.290 62.100 0.004 0.000 1.136 38 T CB -0.769 68.078 68.868 -0.036 0.000 0.874 38 T HN 0.974 nan 8.240 nan 0.000 0.466 39 A N -0.110 122.371 122.820 -0.566 0.000 2.829 39 A HA -0.086 4.234 4.320 0.001 0.000 0.267 39 A C 0.891 178.303 177.584 -0.286 0.000 1.370 39 A CA 1.267 52.954 52.037 -0.582 0.000 0.900 39 A CB -2.053 16.680 19.000 -0.444 0.000 1.044 39 A HN 0.720 nan 8.150 nan 0.000 0.691 40 G N -1.399 107.266 108.800 -0.225 0.000 2.828 40 G HA2 0.587 4.547 3.960 0.001 0.000 0.244 40 G HA3 0.587 4.547 3.960 0.001 0.000 0.244 40 G C 0.184 174.986 174.900 -0.164 0.000 1.365 40 G CA 0.329 45.320 45.100 -0.182 0.000 1.041 40 G HN 0.784 nan 8.290 nan 0.000 0.560 41 S N 0.279 115.884 115.700 -0.158 0.000 2.579 41 S HA 0.237 4.708 4.470 0.001 0.000 0.275 41 S C 0.216 174.734 174.600 -0.135 0.000 1.345 41 S CA -0.432 57.661 58.200 -0.178 0.000 1.031 41 S CB 0.092 63.174 63.200 -0.196 0.000 0.892 41 S HN 0.654 nan 8.310 nan 0.000 0.529 42 H N -0.661 118.344 119.070 -0.108 0.000 2.517 42 H HA 0.703 5.259 4.556 0.001 0.000 0.346 42 H C -0.327 174.972 175.328 -0.049 0.000 1.222 42 H CA -1.060 54.948 56.048 -0.067 0.000 1.314 42 H CB 0.478 30.212 29.762 -0.046 0.000 1.609 42 H HN 0.735 nan 8.280 nan 0.000 0.571 43 c N 1.014 119.676 118.600 0.103 0.000 2.888 43 c HA 0.343 4.913 4.570 0.001 0.000 0.308 43 c C -0.049 174.104 174.090 0.105 0.000 1.213 43 c CA -0.644 55.706 56.329 0.036 0.000 1.461 43 c CB 1.696 44.179 42.510 -0.045 0.000 1.934 43 c HN 0.994 nan 8.230 nan 0.000 0.474 44 D N 0.162 120.616 120.400 0.089 0.000 2.620 44 D HA 0.237 4.877 4.640 0.001 0.000 0.260 44 D C 0.112 176.454 176.300 0.069 0.000 1.367 44 D CA 0.235 54.291 54.000 0.094 0.000 0.805 44 D CB 0.165 41.030 40.800 0.109 0.000 1.096 44 D HN 0.976 nan 8.370 nan 0.000 0.488 45 T N -3.548 111.041 114.554 0.058 0.000 2.933 45 T HA 0.461 4.812 4.350 0.001 0.000 0.305 45 T C -2.440 172.305 174.700 0.076 0.000 1.092 45 T CA -1.728 60.408 62.100 0.059 0.000 1.008 45 T CB 2.621 71.515 68.868 0.044 0.000 1.102 45 T HN -0.417 nan 8.240 nan 0.000 0.469 46 P HA -0.095 nan 4.420 nan 0.000 0.218 46 P C 1.469 178.849 177.300 0.133 0.000 1.146 46 P CA 1.557 64.746 63.100 0.147 0.000 0.820 46 P CB -0.136 31.631 31.700 0.111 0.000 0.778 47 A N -0.087 122.782 122.820 0.083 0.000 1.874 47 A HA -0.116 4.204 4.320 0.001 0.000 0.214 47 A C 2.338 179.947 177.584 0.041 0.000 1.189 47 A CA 2.015 54.092 52.037 0.066 0.000 0.615 47 A CB -1.341 17.687 19.000 0.046 0.000 0.830 47 A HN 0.327 nan 8.150 nan 0.000 0.443 48 S N -1.170 114.542 115.700 0.019 0.000 2.436 48 S HA -0.120 4.350 4.470 0.001 0.000 0.228 48 S C 1.800 176.361 174.600 -0.065 0.000 1.014 48 S CA 1.128 59.317 58.200 -0.018 0.000 0.950 48 S CB -0.952 62.235 63.200 -0.022 0.000 0.784 48 S HN 0.545 nan 8.310 nan 0.000 0.504 49 c N 1.861 120.414 118.600 -0.078 0.000 2.475 49 c HA 0.398 4.969 4.570 0.001 0.000 0.279 49 c C 3.249 177.089 174.090 -0.417 0.000 1.322 49 c CA 0.225 56.396 56.329 -0.264 0.000 1.734 49 c CB -1.454 40.890 42.510 -0.277 0.000 2.005 49 c HN 0.734 nan 8.230 nan 0.000 0.495 50 A N 0.323 123.077 122.820 -0.111 0.000 1.908 50 A HA -0.275 4.046 4.320 0.001 0.000 0.218 50 A C 2.059 179.653 177.584 0.017 0.000 1.181 50 A CA 2.266 54.347 52.037 0.074 0.000 0.627 50 A CB -0.693 18.465 19.000 0.263 0.000 0.818 50 A HN 0.569 nan 8.150 nan 0.000 0.445 51 Q N -0.820 118.975 119.800 -0.008 0.000 2.014 51 Q HA -0.232 4.108 4.340 0.001 0.000 0.207 51 Q C 2.285 178.239 176.000 -0.078 0.000 0.993 51 Q CA 2.282 58.078 55.803 -0.013 0.000 0.850 51 Q CB -0.410 28.314 28.738 -0.023 0.000 0.916 51 Q HN 0.570 nan 8.270 nan 0.000 0.417 52 Q N -0.351 119.350 119.800 -0.165 0.000 2.077 52 Q HA -0.139 4.201 4.340 0.001 0.000 0.206 52 Q C 2.004 177.844 176.000 -0.267 0.000 0.989 52 Q CA 1.834 57.512 55.803 -0.207 0.000 0.853 52 Q CB -0.935 27.661 28.738 -0.236 0.000 0.907 52 Q HN 0.495 nan 8.270 nan 0.000 0.418 53 A N 0.698 123.244 122.820 -0.457 0.000 1.903 53 A HA -0.301 4.020 4.320 0.001 0.000 0.219 53 A C 2.103 179.505 177.584 -0.303 0.000 1.191 53 A CA 2.049 53.678 52.037 -0.682 0.000 0.638 53 A CB -0.713 17.471 19.000 -1.358 0.000 0.823 53 A HN 0.493 nan 8.150 nan 0.000 0.451 54 Q N -0.673 119.137 119.800 0.017 0.000 2.061 54 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 54 Q C 1.986 178.049 176.000 0.106 0.000 0.984 54 Q CA 1.902 57.845 55.803 0.233 0.000 0.846 54 Q CB -0.292 28.574 28.738 0.214 0.000 0.902 54 Q HN 0.875 nan 8.270 nan 0.000 0.421 55 N N -0.579 118.130 118.700 0.014 0.000 2.188 55 N HA -0.125 4.615 4.740 0.001 0.000 0.184 55 N C 1.805 177.313 175.510 -0.004 0.000 1.018 55 N CA 1.034 54.086 53.050 0.003 0.000 0.858 55 N CB 0.054 38.517 38.487 -0.040 0.000 0.989 55 N HN -0.024 nan 8.380 nan 0.000 0.426 56 V N 1.481 121.350 119.914 -0.074 0.000 2.295 56 V HA -0.261 3.859 4.120 0.001 0.000 0.246 56 V C 2.534 178.508 176.094 -0.200 0.000 1.049 56 V CA 1.684 63.893 62.300 -0.151 0.000 1.024 56 V CB -0.658 31.067 31.823 -0.164 0.000 0.648 56 V HN 0.396 nan 8.190 nan 0.000 0.447 57 Q N -0.167 119.622 119.800 -0.020 0.000 2.079 57 Q HA -0.221 4.120 4.340 0.001 0.000 0.200 57 Q C 2.481 178.555 176.000 0.122 0.000 0.974 57 Q CA 2.098 57.975 55.803 0.124 0.000 0.840 57 Q CB -0.255 28.683 28.738 0.335 0.000 0.898 57 Q HN 0.596 nan 8.270 nan 0.000 0.430 58 S N -0.369 115.399 115.700 0.113 0.000 2.359 58 S HA -0.253 4.217 4.470 0.001 0.000 0.223 58 S C 1.854 176.501 174.600 0.079 0.000 1.039 58 S CA 1.528 59.783 58.200 0.093 0.000 1.042 58 S CB -0.716 62.536 63.200 0.087 0.000 0.915 58 S HN 0.694 nan 8.310 nan 0.000 0.439 59 Y N 1.119 121.395 120.300 -0.040 0.000 2.333 59 Y HA -0.100 4.450 4.550 0.001 0.000 0.290 59 Y C 2.083 177.973 175.900 -0.015 0.000 1.144 59 Y CA 2.167 60.240 58.100 -0.046 0.000 1.228 59 Y CB -0.601 37.820 38.460 -0.064 0.000 0.985 59 Y HN 0.553 nan 8.280 nan 0.000 0.542 60 H N -1.986 116.956 119.070 -0.213 0.000 2.372 60 H HA -0.083 4.473 4.556 0.000 0.000 0.301 60 H C 2.162 177.298 175.328 -0.320 0.000 1.065 60 H CA 1.152 56.967 56.048 -0.388 0.000 1.364 60 H CB 0.223 29.976 29.762 -0.015 0.000 1.406 60 H HN 0.250 nan 8.280 nan 0.000 0.521 61 V N 0.506 120.430 119.914 0.017 0.000 2.300 61 V HA -0.139 3.982 4.120 0.001 0.000 0.241 61 V C 2.315 178.369 176.094 -0.067 0.000 1.034 61 V CA 1.254 63.562 62.300 0.012 0.000 1.021 61 V CB -0.163 31.701 31.823 0.068 0.000 0.662 61 V HN 0.178 nan 8.190 nan 0.000 0.458 62 R N 0.749 121.210 120.500 -0.065 0.000 2.081 62 R HA -0.055 4.286 4.340 0.001 0.000 0.235 62 R C 1.926 178.151 176.300 -0.126 0.000 1.131 62 R CA 1.782 57.842 56.100 -0.068 0.000 0.960 62 R CB -0.870 29.412 30.300 -0.029 0.000 0.856 62 R HN 0.688 nan 8.270 nan 0.000 0.436 63 N N -1.273 117.285 118.700 -0.235 0.000 2.428 63 N HA -0.001 4.739 4.740 0.001 0.000 0.181 63 N C 0.781 176.058 175.510 -0.389 0.000 1.028 63 N CA 0.170 53.040 53.050 -0.300 0.000 0.877 63 N CB 0.118 38.360 38.487 -0.408 0.000 1.064 63 N HN -0.048 nan 8.380 nan 0.000 0.434 64 L N 0.441 121.297 121.223 -0.612 0.000 2.509 64 L HA 0.237 4.578 4.340 0.001 0.000 0.222 64 L C 1.242 177.804 176.870 -0.514 0.000 1.123 64 L CA 0.692 55.097 54.840 -0.726 0.000 0.856 64 L CB -0.756 40.480 42.059 -1.373 0.000 0.985 64 L HN 0.312 nan 8.230 nan 0.000 0.456 65 G N -2.139 106.477 108.800 -0.307 0.000 2.179 65 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 65 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 65 G C 0.071 175.025 174.900 0.090 0.000 1.010 65 G CA 0.090 45.138 45.100 -0.087 0.000 0.736 65 G HN 0.128 nan 8.290 nan 0.000 0.513 66 W N -0.943 120.316 121.300 -0.069 0.000 2.086 66 W HA 0.493 5.153 4.660 0.000 0.000 0.355 66 W C 1.955 178.460 176.519 -0.024 0.000 1.313 66 W CA -0.833 56.477 57.345 -0.060 0.000 1.358 66 W CB -0.460 28.941 29.460 -0.098 0.000 1.166 66 W HN 0.486 nan 8.180 nan 0.000 0.630 67 c N -1.566 117.167 118.600 0.221 0.000 2.481 67 c HA 0.079 4.649 4.570 0.001 0.000 0.275 67 c C 0.293 174.458 174.090 0.124 0.000 1.419 67 c CA 0.629 57.030 56.329 0.120 0.000 1.773 67 c CB -1.125 41.422 42.510 0.062 0.000 1.862 67 c HN 0.581 nan 8.230 nan 0.000 0.530 68 D N -1.825 118.685 120.400 0.183 0.000 2.755 68 D HA 0.179 4.819 4.640 0.001 0.000 0.277 68 D C -0.911 175.569 176.300 0.300 0.000 1.261 68 D CA -0.440 53.672 54.000 0.188 0.000 0.759 68 D CB 1.399 42.272 40.800 0.121 0.000 1.279 68 D HN 0.025 nan 8.370 nan 0.000 0.420 69 V N 1.904 122.019 119.914 0.335 0.000 2.780 69 V HA 0.239 4.359 4.120 0.001 0.000 0.301 69 V C 1.641 177.972 176.094 0.395 0.000 1.168 69 V CA 1.859 64.436 62.300 0.461 0.000 1.305 69 V CB 0.731 32.778 31.823 0.374 0.000 0.858 69 V HN 0.719 nan 8.190 nan 0.000 0.502 70 G N 5.694 114.791 108.800 0.496 0.000 2.471 70 G HA2 -0.118 3.842 3.960 0.001 0.000 0.219 70 G HA3 -0.118 3.842 3.960 0.001 0.000 0.219 70 G C 0.278 175.081 174.900 -0.162 0.000 1.125 70 G CA 0.351 45.429 45.100 -0.036 0.000 0.775 70 G HN 0.715 nan 8.290 nan 0.000 0.548 71 Y N -0.070 120.353 120.300 0.204 0.000 2.316 71 Y HA 0.301 4.851 4.550 0.001 0.000 0.324 71 Y C 1.486 177.326 175.900 -0.100 0.000 1.267 71 Y CA -0.992 57.127 58.100 0.032 0.000 1.311 71 Y CB 0.713 39.202 38.460 0.048 0.000 1.267 71 Y HN -0.142 nan 8.280 nan 0.000 0.516 72 N N 0.601 119.267 118.700 -0.057 0.000 2.250 72 N HA 0.000 4.741 4.740 0.001 0.000 0.181 72 N C -0.814 174.233 175.510 -0.772 0.000 1.017 72 N CA 1.174 53.992 53.050 -0.388 0.000 0.866 72 N CB 0.193 38.479 38.487 -0.335 0.000 0.985 72 N HN 0.385 nan 8.380 nan 0.000 0.429 73 F N -0.392 119.497 119.950 -0.102 0.000 2.668 73 F HA 0.476 5.003 4.527 0.001 0.000 0.309 73 F C -0.744 174.976 175.800 -0.134 0.000 1.117 73 F CA -0.759 57.158 58.000 -0.138 0.000 0.951 73 F CB 1.428 40.272 39.000 -0.260 0.000 1.323 73 F HN -0.332 nan 8.300 nan 0.000 0.451 74 L N 3.539 124.806 121.223 0.073 0.000 2.354 74 L HA 0.662 5.002 4.340 0.001 0.000 0.269 74 L C -1.113 175.707 176.870 -0.082 0.000 1.005 74 L CA -0.706 54.076 54.840 -0.096 0.000 0.819 74 L CB 1.974 43.935 42.059 -0.163 0.000 1.311 74 L HN 0.311 nan 8.230 nan 0.000 0.423 75 I N 1.187 121.622 120.570 -0.225 0.000 2.509 75 I HA 0.558 4.728 4.170 0.001 0.000 0.293 75 I C 0.403 176.456 176.117 -0.108 0.000 1.020 75 I CA -0.353 60.800 61.300 -0.245 0.000 1.088 75 I CB 1.563 39.130 38.000 -0.722 0.000 1.267 75 I HN 0.615 nan 8.210 nan 0.000 0.430 76 G N 3.274 112.086 108.800 0.020 0.000 2.441 76 G HA2 0.434 4.394 3.960 0.001 0.000 0.334 76 G HA3 0.434 4.394 3.960 0.001 0.000 0.334 76 G C 0.231 175.193 174.900 0.103 0.000 1.161 76 G CA -0.294 44.840 45.100 0.057 0.000 0.935 76 G HN 0.703 nan 8.290 nan 0.000 0.488 77 E N -0.338 119.940 120.200 0.129 0.000 2.481 77 E HA -0.082 4.268 4.350 0.001 0.000 0.195 77 E C 1.119 177.781 176.600 0.103 0.000 1.047 77 E CA -0.068 56.414 56.400 0.137 0.000 0.867 77 E CB 0.323 30.121 29.700 0.163 0.000 0.858 77 E HN 0.542 nan 8.360 nan 0.000 0.513 78 D N 0.557 121.018 120.400 0.103 0.000 2.190 78 D HA -0.165 4.475 4.640 0.001 0.000 0.200 78 D C 1.469 177.820 176.300 0.085 0.000 0.992 78 D CA 1.622 55.685 54.000 0.105 0.000 0.854 78 D CB -0.141 40.758 40.800 0.165 0.000 0.936 78 D HN 0.352 nan 8.370 nan 0.000 0.462 79 G N -0.860 107.986 108.800 0.078 0.000 2.159 79 G HA2 -0.259 3.702 3.960 0.001 0.000 0.256 79 G HA3 -0.259 3.702 3.960 0.001 0.000 0.256 79 G C 0.238 175.154 174.900 0.027 0.000 0.977 79 G CA 0.612 45.740 45.100 0.047 0.000 0.652 79 G HN 0.419 nan 8.290 nan 0.000 0.531 80 L N -0.236 121.024 121.223 0.062 0.000 2.322 80 L HA 0.779 5.119 4.340 0.001 0.000 0.269 80 L C 0.398 177.271 176.870 0.005 0.000 1.012 80 L CA -1.515 53.322 54.840 -0.005 0.000 0.815 80 L CB 2.056 44.068 42.059 -0.078 0.000 1.295 80 L HN -0.110 nan 8.230 nan 0.000 0.438 81 V N 1.218 121.061 119.914 -0.119 0.000 2.407 81 V HA 0.286 4.407 4.120 0.001 0.000 0.278 81 V C -0.805 175.187 176.094 -0.170 0.000 1.037 81 V CA -0.383 61.864 62.300 -0.088 0.000 0.900 81 V CB 1.035 32.754 31.823 -0.174 0.000 0.983 81 V HN 0.387 nan 8.190 nan 0.000 0.459 82 Y N 2.536 122.815 120.300 -0.034 0.000 2.326 82 Y HA 0.317 4.868 4.550 0.000 0.000 0.337 82 Y C 0.702 176.706 175.900 0.173 0.000 1.023 82 Y CA -0.383 57.701 58.100 -0.027 0.000 1.143 82 Y CB 1.149 39.382 38.460 -0.379 0.000 1.183 82 Y HN 0.646 nan 8.280 nan 0.000 0.485 83 E N 2.911 123.356 120.200 0.410 0.000 2.217 83 E HA 0.266 4.616 4.350 0.001 0.000 0.279 83 E C 0.141 176.928 176.600 0.312 0.000 1.068 83 E CA -0.048 56.550 56.400 0.330 0.000 0.882 83 E CB 0.549 30.414 29.700 0.276 0.000 1.039 83 E HN 0.934 nan 8.360 nan 0.000 0.418 84 G N 4.219 112.997 108.800 -0.036 0.000 3.380 84 G HA2 -0.000 3.960 3.960 0.001 0.000 0.188 84 G HA3 -0.000 3.960 3.960 0.001 0.000 0.188 84 G C 0.758 175.612 174.900 -0.077 0.000 1.892 84 G CA -0.375 44.759 45.100 0.056 0.000 0.912 84 G HN 0.587 nan 8.290 nan 0.000 0.609 85 R N 0.418 120.825 120.500 -0.156 0.000 2.280 85 R HA 0.211 4.551 4.340 0.001 0.000 0.207 85 R C 1.388 177.524 176.300 -0.273 0.000 1.043 85 R CA 0.592 56.603 56.100 -0.148 0.000 1.006 85 R CB -0.444 29.803 30.300 -0.089 0.000 0.885 85 R HN 0.773 nan 8.270 nan 0.000 0.467 86 G N 0.128 108.548 108.800 -0.633 0.000 2.741 86 G HA2 -0.294 3.667 3.960 0.001 0.000 0.222 86 G HA3 -0.294 3.667 3.960 0.001 0.000 0.222 86 G C 0.026 174.638 174.900 -0.479 0.000 1.364 86 G CA -0.086 44.577 45.100 -0.728 0.000 0.866 86 G HN 0.409 nan 8.290 nan 0.000 0.555 87 W N -0.097 121.206 121.300 0.004 0.000 2.584 87 W HA 0.122 4.782 4.660 0.000 0.000 0.264 87 W C 2.446 178.995 176.519 0.050 0.000 1.264 87 W CA 0.710 58.119 57.345 0.105 0.000 1.306 87 W CB 0.031 29.584 29.460 0.155 0.000 1.110 87 W HN 0.442 nan 8.180 nan 0.000 0.606 88 N N -0.427 118.406 118.700 0.222 0.000 2.388 88 N HA 0.046 4.787 4.740 0.001 0.000 0.176 88 N C 0.273 175.834 175.510 0.085 0.000 1.062 88 N CA 0.650 53.790 53.050 0.150 0.000 0.895 88 N CB 0.351 38.914 38.487 0.127 0.000 1.018 88 N HN -0.090 nan 8.380 nan 0.000 0.456 89 I N 1.720 122.316 120.570 0.043 0.000 2.353 89 I HA 0.157 4.327 4.170 0.001 0.000 0.293 89 I C 0.864 176.992 176.117 0.019 0.000 0.992 89 I CA -0.861 60.450 61.300 0.018 0.000 1.268 89 I CB 1.133 39.129 38.000 -0.007 0.000 1.387 89 I HN -0.151 nan 8.210 nan 0.000 0.478 90 K N 3.799 124.213 120.400 0.022 0.000 2.484 90 K HA 0.202 4.522 4.320 0.001 0.000 0.280 90 K C 0.466 177.067 176.600 0.001 0.000 1.013 90 K CA 0.075 56.378 56.287 0.026 0.000 1.029 90 K CB 0.625 33.127 32.500 0.003 0.000 0.902 90 K HN 0.902 nan 8.250 nan 0.000 0.481 91 G N 1.580 110.413 108.800 0.055 0.000 2.525 91 G HA2 0.540 4.500 3.960 0.001 0.000 0.287 91 G HA3 0.540 4.500 3.960 0.001 0.000 0.287 91 G C -1.031 173.808 174.900 -0.103 0.000 1.350 91 G CA -0.388 44.744 45.100 0.054 0.000 1.039 91 G HN 0.665 nan 8.290 nan 0.000 0.513 92 A N -0.311 122.371 122.820 -0.231 0.000 3.266 92 A HA 0.547 4.867 4.320 0.001 0.000 0.310 92 A C 0.157 177.432 177.584 -0.514 0.000 1.066 92 A CA -0.222 51.459 52.037 -0.594 0.000 0.839 92 A CB -0.217 18.058 19.000 -1.209 0.000 1.192 92 A HN 0.929 nan 8.150 nan 0.000 0.496 93 H N -1.779 117.111 119.070 -0.300 0.000 3.771 93 H HA 0.495 5.051 4.556 0.000 0.000 0.260 93 H C 0.380 175.634 175.328 -0.123 0.000 1.158 93 H CA 0.742 56.666 56.048 -0.206 0.000 1.170 93 H CB 0.636 30.331 29.762 -0.112 0.000 1.539 93 H HN 0.736 nan 8.280 nan 0.000 0.634 94 A N 0.887 123.424 122.820 -0.473 0.000 2.538 94 A HA 0.572 4.893 4.320 0.001 0.000 0.276 94 A C 0.874 178.437 177.584 -0.035 0.000 0.908 94 A CA 0.330 52.253 52.037 -0.189 0.000 1.042 94 A CB -0.043 18.815 19.000 -0.236 0.000 1.218 94 A HN 0.882 nan 8.150 nan 0.000 0.517 95 G N 0.058 108.812 108.800 -0.077 0.000 2.730 95 G HA2 -0.056 3.904 3.960 0.001 0.000 0.686 95 G HA3 -0.056 3.904 3.960 0.001 0.000 0.686 95 G C -1.856 173.023 174.900 -0.035 0.000 1.343 95 G CA -0.199 44.892 45.100 -0.016 0.000 0.826 95 G HN 0.080 nan 8.290 nan 0.000 0.582 96 P HA 0.030 nan 4.420 nan 0.000 0.225 96 P C 1.914 179.177 177.300 -0.062 0.000 1.156 96 P CA 2.006 65.071 63.100 -0.059 0.000 0.787 96 P CB 0.155 31.823 31.700 -0.053 0.000 0.802 97 T N -3.163 111.362 114.554 -0.048 0.000 2.915 97 T HA -0.111 4.239 4.350 0.001 0.000 0.269 97 T C 1.141 175.654 174.700 -0.312 0.000 1.071 97 T CA 1.108 63.108 62.100 -0.166 0.000 1.132 97 T CB -0.564 68.210 68.868 -0.157 0.000 0.878 97 T HN 0.084 nan 8.240 nan 0.000 0.479 98 W N 0.670 121.909 121.300 -0.102 0.000 2.915 98 W HA 0.422 5.082 4.660 0.000 0.000 0.276 98 W C 2.133 178.577 176.519 -0.125 0.000 1.215 98 W CA -0.508 56.769 57.345 -0.114 0.000 1.514 98 W CB 0.076 29.463 29.460 -0.122 0.000 1.017 98 W HN 0.270 nan 8.180 nan 0.000 0.598 99 N N 1.533 120.227 118.700 -0.009 0.000 2.018 99 N HA -0.195 4.545 4.740 0.001 0.000 0.196 99 N C -1.043 174.492 175.510 0.043 0.000 1.043 99 N CA 1.819 54.816 53.050 -0.088 0.000 0.856 99 N CB -1.387 36.995 38.487 -0.176 0.000 1.042 99 N HN -0.052 nan 8.380 nan 0.000 0.423 100 P HA -0.098 nan 4.420 nan 0.000 0.226 100 P C 0.671 178.022 177.300 0.084 0.000 1.146 100 P CA 1.195 64.314 63.100 0.031 0.000 0.773 100 P CB -0.275 31.419 31.700 -0.010 0.000 0.772 101 I N -4.557 116.094 120.570 0.135 0.000 4.147 101 I HA 0.323 4.494 4.170 0.001 0.000 0.329 101 I C 0.097 176.447 176.117 0.389 0.000 1.424 101 I CA -0.517 60.911 61.300 0.213 0.000 1.127 101 I CB 0.409 38.497 38.000 0.147 0.000 1.128 101 I HN -0.170 nan 8.210 nan 0.000 0.417 102 S N 0.617 116.550 115.700 0.388 0.000 2.607 102 S HA 0.669 5.139 4.470 0.001 0.000 0.273 102 S C -0.926 173.903 174.600 0.381 0.000 1.148 102 S CA -0.806 57.675 58.200 0.468 0.000 0.833 102 S CB 2.324 65.882 63.200 0.597 0.000 1.130 102 S HN 0.078 nan 8.310 nan 0.000 0.470 103 I N 1.741 122.497 120.570 0.310 0.000 2.353 103 I HA 0.475 4.645 4.170 0.001 0.000 0.293 103 I C 0.826 176.941 176.117 -0.004 0.000 0.992 103 I CA -0.193 61.209 61.300 0.171 0.000 1.268 103 I CB 0.867 39.003 38.000 0.227 0.000 1.387 103 I HN 0.995 nan 8.210 nan 0.000 0.478 104 G N 7.508 116.047 108.800 -0.436 0.000 2.415 104 G HA2 0.636 4.596 3.960 0.001 0.000 0.317 104 G HA3 0.636 4.596 3.960 0.001 0.000 0.317 104 G C -0.385 174.414 174.900 -0.169 0.000 1.152 104 G CA -0.419 44.280 45.100 -0.669 0.000 0.956 104 G HN 0.628 nan 8.290 nan 0.000 0.458 105 I N 0.522 121.076 120.570 -0.026 0.000 2.354 105 I HA 0.731 4.901 4.170 0.001 0.000 0.292 105 I C -0.219 175.858 176.117 -0.068 0.000 0.989 105 I CA -0.754 60.543 61.300 -0.005 0.000 1.188 105 I CB 2.240 40.247 38.000 0.011 0.000 1.342 105 I HN 0.295 nan 8.210 nan 0.000 0.457 106 S N 5.831 121.373 115.700 -0.263 0.000 2.472 106 S HA 0.631 5.101 4.470 0.001 0.000 0.303 106 S C -0.759 173.710 174.600 -0.218 0.000 1.099 106 S CA -0.510 57.468 58.200 -0.369 0.000 1.077 106 S CB 0.707 63.113 63.200 -1.323 0.000 1.031 106 S HN 0.491 nan 8.310 nan 0.000 0.487 107 F N 3.646 123.559 119.950 -0.061 0.000 2.412 107 F HA 0.383 4.910 4.527 0.001 0.000 0.348 107 F C 0.952 176.819 175.800 0.111 0.000 1.102 107 F CA -0.441 57.581 58.000 0.037 0.000 1.196 107 F CB 1.019 40.030 39.000 0.018 0.000 1.144 107 F HN 0.336 nan 8.300 nan 0.000 0.541 108 M N 3.979 123.710 119.600 0.218 0.000 2.201 108 M HA 0.435 4.915 4.480 0.001 0.000 0.345 108 M C 0.361 176.783 176.300 0.203 0.000 1.352 108 M CA 0.087 55.450 55.300 0.105 0.000 1.218 108 M CB -0.094 32.473 32.600 -0.055 0.000 1.512 108 M HN 0.870 nan 8.290 nan 0.000 0.447 109 G N 2.330 111.175 108.800 0.074 0.000 2.350 109 G HA2 -0.042 3.918 3.960 0.001 0.000 0.282 109 G HA3 -0.042 3.918 3.960 0.001 0.000 0.282 109 G C -2.028 172.602 174.900 -0.450 0.000 1.314 109 G CA -0.883 44.099 45.100 -0.197 0.000 0.915 109 G HN 0.539 nan 8.290 nan 0.000 0.499 110 N N -0.298 118.001 118.700 -0.668 0.000 2.524 110 N HA 0.515 5.255 4.740 0.001 0.000 0.261 110 N C -0.908 174.326 175.510 -0.461 0.000 0.998 110 N CA -0.715 52.062 53.050 -0.455 0.000 0.915 110 N CB 0.838 39.163 38.487 -0.270 0.000 1.187 110 N HN 0.450 nan 8.380 nan 0.000 0.507 111 Y N 2.750 123.263 120.300 0.355 0.000 2.683 111 Y HA 0.236 4.786 4.550 0.000 0.000 0.297 111 Y C 1.734 177.660 175.900 0.043 0.000 1.147 111 Y CA -0.396 57.773 58.100 0.115 0.000 1.274 111 Y CB 0.227 38.693 38.460 0.010 0.000 1.143 111 Y HN 0.416 nan 8.280 nan 0.000 0.527 112 M N 0.185 119.865 119.600 0.133 0.000 2.117 112 M HA -0.175 4.305 4.480 0.001 0.000 0.262 112 M C 0.973 177.296 176.300 0.039 0.000 1.065 112 M CA 1.674 57.012 55.300 0.063 0.000 1.114 112 M CB -0.357 32.278 32.600 0.058 0.000 1.361 112 M HN 0.380 nan 8.290 nan 0.000 0.408 113 N N -0.647 118.070 118.700 0.028 0.000 2.159 113 N HA 0.146 4.886 4.740 0.001 0.000 0.217 113 N C -0.154 175.365 175.510 0.015 0.000 1.223 113 N CA 0.077 53.135 53.050 0.014 0.000 0.896 113 N CB 1.382 39.869 38.487 -0.000 0.000 1.064 113 N HN 0.291 nan 8.380 nan 0.000 0.518 114 R N 0.205 120.725 120.500 0.035 0.000 2.832 114 R HA 0.559 4.900 4.340 0.001 0.000 0.271 114 R C -0.856 175.548 176.300 0.173 0.000 0.996 114 R CA -0.649 55.486 56.100 0.058 0.000 0.977 114 R CB 2.734 33.026 30.300 -0.013 0.000 1.168 114 R HN -0.218 nan 8.270 nan 0.000 0.482 115 V N 3.160 123.147 119.914 0.120 0.000 2.547 115 V HA 0.413 4.534 4.120 0.001 0.000 0.299 115 V C -2.147 173.984 176.094 0.062 0.000 1.040 115 V CA -2.405 59.936 62.300 0.068 0.000 0.913 115 V CB 2.080 33.905 31.823 0.003 0.000 0.992 115 V HN 0.651 nan 8.190 nan 0.000 0.449 116 P HA 0.348 nan 4.420 nan 0.000 0.274 116 P C -2.773 174.510 177.300 -0.028 0.000 1.231 116 P CA -1.597 61.422 63.100 -0.134 0.000 0.790 116 P CB -0.076 31.362 31.700 -0.437 0.000 0.951 117 P HA 0.127 nan 4.420 nan 0.000 0.272 117 P C -1.976 175.348 177.300 0.040 0.000 1.223 117 P CA -1.412 61.708 63.100 0.033 0.000 0.784 117 P CB -0.405 31.322 31.700 0.046 0.000 0.923 118 P HA -0.197 nan 4.420 nan 0.000 0.218 118 P C 1.713 179.034 177.300 0.035 0.000 1.152 118 P CA 1.711 64.828 63.100 0.028 0.000 0.857 118 P CB -0.121 31.588 31.700 0.015 0.000 0.787 119 R N -0.575 119.947 120.500 0.037 0.000 2.105 119 R HA -0.131 4.210 4.340 0.001 0.000 0.239 119 R C 2.135 178.466 176.300 0.052 0.000 1.135 119 R CA 1.791 57.912 56.100 0.036 0.000 0.967 119 R CB -0.777 29.548 30.300 0.042 0.000 0.861 119 R HN 0.125 nan 8.270 nan 0.000 0.442 120 A N 0.289 123.164 122.820 0.092 0.000 1.897 120 A HA -0.051 4.270 4.320 0.001 0.000 0.215 120 A C 2.103 179.813 177.584 0.209 0.000 1.181 120 A CA 0.901 53.027 52.037 0.148 0.000 0.620 120 A CB -0.384 18.757 19.000 0.235 0.000 0.821 120 A HN 0.306 nan 8.150 nan 0.000 0.443 121 L N -1.015 120.337 121.223 0.215 0.000 2.093 121 L HA -0.141 4.199 4.340 0.001 0.000 0.208 121 L C 2.837 179.739 176.870 0.054 0.000 1.085 121 L CA 1.171 56.153 54.840 0.237 0.000 0.755 121 L CB -0.411 41.753 42.059 0.174 0.000 0.904 121 L HN 0.331 nan 8.230 nan 0.000 0.435 122 R N -0.160 120.342 120.500 0.003 0.000 2.073 122 R HA -0.138 4.202 4.340 0.001 0.000 0.234 122 R C 2.462 178.717 176.300 -0.074 0.000 1.134 122 R CA 1.369 57.433 56.100 -0.061 0.000 0.952 122 R CB -0.510 29.765 30.300 -0.042 0.000 0.850 122 R HN 0.352 nan 8.270 nan 0.000 0.433 123 A N 1.183 123.975 122.820 -0.047 0.000 1.917 123 A HA -0.198 4.122 4.320 0.001 0.000 0.219 123 A C 2.345 179.859 177.584 -0.117 0.000 1.182 123 A CA 1.931 53.921 52.037 -0.079 0.000 0.633 123 A CB -0.674 18.283 19.000 -0.070 0.000 0.819 123 A HN 0.446 nan 8.150 nan 0.000 0.448 124 A N -0.604 122.162 122.820 -0.090 0.000 1.858 124 A HA -0.210 4.110 4.320 0.001 0.000 0.216 124 A C 2.137 179.660 177.584 -0.102 0.000 1.190 124 A CA 1.630 53.622 52.037 -0.075 0.000 0.617 124 A CB -0.613 18.493 19.000 0.177 0.000 0.827 124 A HN 0.670 nan 8.150 nan 0.000 0.443 125 Q N -0.622 119.050 119.800 -0.214 0.000 2.172 125 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 125 Q C 1.993 177.883 176.000 -0.184 0.000 0.964 125 Q CA 1.040 56.655 55.803 -0.314 0.000 0.855 125 Q CB -0.306 28.134 28.738 -0.495 0.000 0.918 125 Q HN 0.720 nan 8.270 nan 0.000 0.444 126 N N 1.047 119.657 118.700 -0.150 0.000 2.120 126 N HA -0.159 4.582 4.740 0.001 0.000 0.188 126 N C 1.922 177.369 175.510 -0.105 0.000 1.024 126 N CA 0.794 53.776 53.050 -0.114 0.000 0.852 126 N CB 0.064 38.492 38.487 -0.099 0.000 1.003 126 N HN 0.157 nan 8.380 nan 0.000 0.424 127 L N 1.196 122.343 121.223 -0.127 0.000 2.046 127 L HA -0.121 4.220 4.340 0.001 0.000 0.208 127 L C 2.023 178.880 176.870 -0.022 0.000 1.077 127 L CA 1.253 56.012 54.840 -0.135 0.000 0.747 127 L CB -0.625 41.250 42.059 -0.305 0.000 0.896 127 L HN 0.092 nan 8.230 nan 0.000 0.432 128 L N 0.078 121.255 121.223 -0.077 0.000 2.017 128 L HA -0.123 4.218 4.340 0.001 0.000 0.208 128 L C 2.766 179.524 176.870 -0.186 0.000 1.073 128 L CA 2.009 56.757 54.840 -0.154 0.000 0.745 128 L CB -1.856 40.084 42.059 -0.198 0.000 0.894 128 L HN 0.381 nan 8.230 nan 0.000 0.432 129 A N -1.450 121.300 122.820 -0.117 0.000 1.940 129 A HA -0.255 4.065 4.320 0.001 0.000 0.219 129 A C 2.511 180.028 177.584 -0.112 0.000 1.176 129 A CA 1.952 53.937 52.037 -0.088 0.000 0.631 129 A CB -1.257 17.702 19.000 -0.069 0.000 0.814 129 A HN 0.549 nan 8.150 nan 0.000 0.446 130 c N -1.095 117.439 118.600 -0.111 0.000 2.432 130 c HA 0.021 4.592 4.570 0.001 0.000 0.277 130 c C 3.024 176.914 174.090 -0.333 0.000 1.249 130 c CA 0.444 56.686 56.329 -0.145 0.000 1.725 130 c CB -1.722 40.759 42.510 -0.048 0.000 2.028 130 c HN 0.709 nan 8.230 nan 0.000 0.477 131 G N 0.877 109.391 108.800 -0.477 0.000 2.599 131 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 131 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 131 G C 1.639 176.232 174.900 -0.513 0.000 1.193 131 G CA 1.781 46.323 45.100 -0.929 0.000 0.778 131 G HN 0.391 nan 8.290 nan 0.000 0.589 132 V N 1.757 121.497 119.914 -0.290 0.000 2.255 132 V HA -0.196 3.924 4.120 0.001 0.000 0.247 132 V C 3.382 179.390 176.094 -0.144 0.000 1.051 132 V CA 2.372 64.588 62.300 -0.140 0.000 1.018 132 V CB -1.250 30.569 31.823 -0.007 0.000 0.641 132 V HN 0.551 nan 8.190 nan 0.000 0.445 133 A N -0.349 122.384 122.820 -0.145 0.000 1.892 133 A HA -0.244 4.076 4.320 0.001 0.000 0.218 133 A C 2.117 179.613 177.584 -0.147 0.000 1.188 133 A CA 2.297 54.263 52.037 -0.120 0.000 0.631 133 A CB -0.698 18.240 19.000 -0.103 0.000 0.822 133 A HN 0.454 nan 8.150 nan 0.000 0.447 134 L N -1.255 119.828 121.223 -0.233 0.000 2.376 134 L HA 0.130 4.470 4.340 0.001 0.000 0.219 134 L C 1.796 178.533 176.870 -0.222 0.000 1.133 134 L CA 1.429 56.119 54.840 -0.250 0.000 0.816 134 L CB -0.374 41.439 42.059 -0.410 0.000 0.933 134 L HN 0.728 nan 8.230 nan 0.000 0.449 135 G N -1.961 106.711 108.800 -0.214 0.000 2.137 135 G HA2 -0.287 3.673 3.960 0.001 0.000 0.237 135 G HA3 -0.287 3.673 3.960 0.001 0.000 0.237 135 G C 1.030 175.833 174.900 -0.161 0.000 1.002 135 G CA 0.555 45.567 45.100 -0.146 0.000 0.702 135 G HN 0.516 nan 8.290 nan 0.000 0.515 136 A N -1.399 121.246 122.820 -0.292 0.000 1.984 136 A HA 0.688 5.009 4.320 0.001 0.000 0.214 136 A C 0.948 178.462 177.584 -0.116 0.000 1.173 136 A CA 1.137 53.026 52.037 -0.247 0.000 0.673 136 A CB 0.202 18.838 19.000 -0.606 0.000 0.830 136 A HN 0.742 nan 8.150 nan 0.000 0.453 137 L N 0.017 121.134 121.223 -0.177 0.000 2.334 137 L HA 0.428 4.768 4.340 0.001 0.000 0.273 137 L C 0.372 177.245 176.870 0.006 0.000 1.013 137 L CA -0.550 54.251 54.840 -0.064 0.000 0.816 137 L CB 1.498 43.448 42.059 -0.182 0.000 1.278 137 L HN 0.230 nan 8.230 nan 0.000 0.431 138 R N 0.318 120.871 120.500 0.088 0.000 2.694 138 R HA 0.109 4.449 4.340 0.001 0.000 0.268 138 R C 1.224 177.640 176.300 0.194 0.000 1.061 138 R CA 0.495 56.658 56.100 0.106 0.000 1.133 138 R CB 0.506 30.860 30.300 0.090 0.000 1.020 138 R HN 0.851 nan 8.270 nan 0.000 0.475 139 S N 1.110 116.888 115.700 0.131 0.000 2.399 139 S HA -0.156 4.314 4.470 0.001 0.000 0.231 139 S C 1.079 175.794 174.600 0.191 0.000 1.022 139 S CA 1.225 59.521 58.200 0.159 0.000 0.983 139 S CB -0.200 63.050 63.200 0.083 0.000 0.803 139 S HN 0.775 nan 8.310 nan 0.000 0.480 140 N N 1.440 120.208 118.700 0.112 0.000 2.378 140 N HA 0.066 4.807 4.740 0.001 0.000 0.243 140 N C 0.002 175.544 175.510 0.052 0.000 1.137 140 N CA -0.791 52.276 53.050 0.028 0.000 0.862 140 N CB -1.320 37.153 38.487 -0.023 0.000 1.116 140 N HN 0.711 nan 8.380 nan 0.000 0.499 141 Y N -0.098 120.311 120.300 0.181 0.000 2.757 141 Y HA 0.189 4.739 4.550 0.001 0.000 0.344 141 Y C -0.095 175.940 175.900 0.225 0.000 1.263 141 Y CA -0.665 57.517 58.100 0.138 0.000 1.493 141 Y CB 0.300 38.828 38.460 0.113 0.000 1.342 141 Y HN 0.042 nan 8.280 nan 0.000 0.627 142 E N 1.997 122.384 120.200 0.311 0.000 2.187 142 E HA 0.529 4.880 4.350 0.001 0.000 0.268 142 E C -1.458 175.416 176.600 0.456 0.000 0.896 142 E CA -1.072 55.508 56.400 0.299 0.000 0.766 142 E CB 2.202 32.053 29.700 0.252 0.000 1.142 142 E HN 0.566 nan 8.360 nan 0.000 0.408 143 V N 4.130 124.289 119.914 0.408 0.000 2.407 143 V HA 0.323 4.443 4.120 0.001 0.000 0.278 143 V C -0.093 176.118 176.094 0.195 0.000 1.037 143 V CA -0.464 62.072 62.300 0.394 0.000 0.900 143 V CB 1.062 33.196 31.823 0.519 0.000 0.983 143 V HN 0.554 nan 8.190 nan 0.000 0.459 144 K N 2.774 123.267 120.400 0.155 0.000 2.375 144 K HA 0.605 4.925 4.320 0.001 0.000 0.249 144 K C 0.255 176.947 176.600 0.153 0.000 0.942 144 K CA -0.670 55.635 56.287 0.030 0.000 0.806 144 K CB 2.480 34.885 32.500 -0.160 0.000 1.227 144 K HN 0.817 nan 8.250 nan 0.000 0.430 145 G N 0.024 109.004 108.800 0.301 0.000 2.544 145 G HA2 -0.047 3.913 3.960 0.001 0.000 0.242 145 G HA3 -0.047 3.913 3.960 0.001 0.000 0.242 145 G C 0.565 175.556 174.900 0.151 0.000 1.247 145 G CA 0.024 45.309 45.100 0.307 0.000 0.840 145 G HN 0.880 nan 8.290 nan 0.000 0.578 146 H N 0.588 119.674 119.070 0.027 0.000 2.387 146 H HA -0.103 4.453 4.556 0.000 0.000 0.299 146 H C 2.614 177.887 175.328 -0.092 0.000 1.099 146 H CA 1.227 57.264 56.048 -0.017 0.000 1.315 146 H CB 0.261 30.055 29.762 0.054 0.000 1.380 146 H HN 0.545 nan 8.280 nan 0.000 0.513 147 R N 0.290 120.764 120.500 -0.042 0.000 2.127 147 R HA -0.128 4.212 4.340 0.001 0.000 0.238 147 R C 1.033 177.249 176.300 -0.139 0.000 1.134 147 R CA 1.797 57.771 56.100 -0.210 0.000 0.975 147 R CB 0.092 30.098 30.300 -0.491 0.000 0.865 147 R HN 0.472 nan 8.270 nan 0.000 0.447 148 D N -0.751 119.609 120.400 -0.066 0.000 2.355 148 D HA -0.063 4.577 4.640 0.001 0.000 0.218 148 D C 1.269 177.488 176.300 -0.134 0.000 1.004 148 D CA 0.874 54.842 54.000 -0.054 0.000 0.880 148 D CB 0.715 41.517 40.800 0.004 0.000 0.911 148 D HN 0.307 nan 8.370 nan 0.000 0.528 149 V N -3.999 115.804 119.914 -0.184 0.000 3.392 149 V HA 0.356 4.476 4.120 0.001 0.000 0.294 149 V C 0.106 176.151 176.094 -0.083 0.000 1.561 149 V CA -0.362 61.761 62.300 -0.295 0.000 1.056 149 V CB 0.345 31.569 31.823 -0.999 0.000 0.882 149 V HN -0.171 nan 8.190 nan 0.000 0.440 150 Q N 0.717 120.494 119.800 -0.038 0.000 2.522 150 Q HA 0.499 4.839 4.340 0.001 0.000 0.285 150 Q C -3.155 172.795 176.000 -0.084 0.000 0.982 150 Q CA -1.557 54.236 55.803 -0.018 0.000 0.805 150 Q CB 3.609 32.365 28.738 0.029 0.000 1.457 150 Q HN 0.160 nan 8.270 nan 0.000 0.394 151 P HA 0.213 nan 4.420 nan 0.000 0.284 151 P C -1.126 176.104 177.300 -0.116 0.000 1.432 151 P CA -0.059 62.991 63.100 -0.083 0.000 0.929 151 P CB 0.977 32.652 31.700 -0.042 0.000 1.158 152 T N 1.640 116.093 114.554 -0.169 0.000 2.749 152 T HA 0.313 4.663 4.350 0.001 0.000 0.310 152 T C 0.535 175.125 174.700 -0.183 0.000 1.496 152 T CA -0.558 61.433 62.100 -0.182 0.000 1.006 152 T CB 0.541 69.214 68.868 -0.324 0.000 1.457 152 T HN 0.022 nan 8.240 nan 0.000 0.497 153 L N 1.372 122.518 121.223 -0.129 0.000 2.375 153 L HA 0.279 4.619 4.340 0.001 0.000 0.215 153 L C 1.661 178.398 176.870 -0.223 0.000 1.108 153 L CA 0.163 54.916 54.840 -0.144 0.000 0.830 153 L CB -0.161 41.861 42.059 -0.062 0.000 0.959 153 L HN 0.613 nan 8.230 nan 0.000 0.457 154 S N 1.435 117.026 115.700 -0.182 0.000 2.573 154 S HA 0.010 4.480 4.470 0.001 0.000 0.297 154 S C -1.863 172.619 174.600 -0.196 0.000 1.280 154 S CA -0.856 57.197 58.200 -0.244 0.000 1.061 154 S CB 0.477 63.762 63.200 0.142 0.000 0.812 154 S HN 0.006 nan 8.310 nan 0.000 0.500 155 P HA 0.314 nan 4.420 nan 0.000 0.248 155 P C 0.210 177.109 177.300 -0.667 0.000 1.708 155 P CA 0.120 62.973 63.100 -0.411 0.000 1.062 155 P CB -0.350 31.306 31.700 -0.074 0.000 1.562 156 G N 0.899 109.305 108.800 -0.656 0.000 2.777 156 G HA2 -0.195 3.765 3.960 0.001 0.000 0.686 156 G HA3 -0.195 3.765 3.960 0.001 0.000 0.686 156 G C 0.164 175.010 174.900 -0.090 0.000 1.177 156 G CA -0.506 44.438 45.100 -0.260 0.000 0.775 156 G HN 0.040 nan 8.290 nan 0.000 0.613 157 D N 0.900 121.275 120.400 -0.041 0.000 2.127 157 D HA -0.160 4.480 4.640 0.001 0.000 0.190 157 D C 2.628 178.939 176.300 0.018 0.000 1.000 157 D CA 1.743 55.742 54.000 -0.002 0.000 0.839 157 D CB 0.035 40.833 40.800 -0.003 0.000 0.955 157 D HN 0.474 nan 8.370 nan 0.000 0.446 158 R N -0.023 120.484 120.500 0.011 0.000 2.080 158 R HA -0.106 4.235 4.340 0.001 0.000 0.236 158 R C 2.391 178.645 176.300 -0.077 0.000 1.137 158 R CA 0.531 56.622 56.100 -0.014 0.000 0.943 158 R CB -1.277 29.031 30.300 0.013 0.000 0.846 158 R HN 0.276 nan 8.270 nan 0.000 0.431 159 L N 0.178 121.340 121.223 -0.102 0.000 2.093 159 L HA -0.150 4.190 4.340 0.001 0.000 0.208 159 L C 2.260 178.971 176.870 -0.266 0.000 1.085 159 L CA 1.552 56.230 54.840 -0.271 0.000 0.755 159 L CB -0.862 40.954 42.059 -0.406 0.000 0.904 159 L HN 0.093 nan 8.230 nan 0.000 0.435 160 Y N 1.035 121.164 120.300 -0.284 0.000 2.114 160 Y HA -0.305 4.246 4.550 0.000 0.000 0.282 160 Y C 2.458 178.161 175.900 -0.329 0.000 1.165 160 Y CA 2.362 60.289 58.100 -0.289 0.000 1.148 160 Y CB -0.326 38.014 38.460 -0.200 0.000 0.972 160 Y HN 0.410 nan 8.280 nan 0.000 0.504 161 E N -0.315 119.737 120.200 -0.248 0.000 2.118 161 E HA -0.236 4.115 4.350 0.001 0.000 0.195 161 E C 2.218 178.602 176.600 -0.360 0.000 0.992 161 E CA 1.635 57.856 56.400 -0.299 0.000 0.804 161 E CB -0.324 29.291 29.700 -0.141 0.000 0.741 161 E HN 0.527 nan 8.360 nan 0.000 0.458 162 I N 1.282 121.654 120.570 -0.330 0.000 2.252 162 I HA -0.248 3.923 4.170 0.001 0.000 0.245 162 I C 2.524 178.303 176.117 -0.563 0.000 1.102 162 I CA 0.957 62.081 61.300 -0.293 0.000 1.385 162 I CB -0.239 37.647 38.000 -0.190 0.000 1.064 162 I HN 0.189 nan 8.210 nan 0.000 0.414 163 I N -1.523 118.490 120.570 -0.930 0.000 2.676 163 I HA -0.211 3.960 4.170 0.001 0.000 0.259 163 I C 2.104 177.505 176.117 -1.194 0.000 1.194 163 I CA 1.186 61.580 61.300 -1.510 0.000 1.473 163 I CB -0.627 36.604 38.000 -1.282 0.000 1.096 163 I HN 0.274 nan 8.210 nan 0.000 0.443 164 Q N 0.994 120.086 119.800 -1.181 0.000 2.234 164 Q HA -0.156 4.184 4.340 0.001 0.000 0.206 164 Q C 1.969 177.654 176.000 -0.525 0.000 0.980 164 Q CA 1.993 57.061 55.803 -1.226 0.000 0.869 164 Q CB -0.269 27.916 28.738 -0.922 0.000 0.912 164 Q HN 0.538 nan 8.270 nan 0.000 0.436 165 T N 0.006 114.366 114.554 -0.322 0.000 3.085 165 T HA -0.057 4.293 4.350 0.001 0.000 0.263 165 T C -0.263 174.580 174.700 0.238 0.000 1.127 165 T CA 0.152 62.244 62.100 -0.012 0.000 1.103 165 T CB 0.021 68.920 68.868 0.052 0.000 0.921 165 T HN 0.204 nan 8.240 nan 0.000 0.510 166 W N 1.573 122.853 121.300 -0.034 0.000 2.251 166 W HA 0.396 5.057 4.660 0.000 0.000 0.329 166 W C 1.599 178.185 176.519 0.111 0.000 1.234 166 W CA -1.893 55.491 57.345 0.065 0.000 1.228 166 W CB -0.062 29.468 29.460 0.118 0.000 1.135 166 W HN 0.005 nan 8.180 nan 0.000 0.576 167 S N 1.280 117.173 115.700 0.321 0.000 2.380 167 S HA -0.285 4.186 4.470 0.001 0.000 0.229 167 S C 1.093 175.770 174.600 0.129 0.000 1.043 167 S CA 1.876 60.188 58.200 0.187 0.000 1.038 167 S CB -0.420 62.883 63.200 0.171 0.000 0.872 167 S HN 0.528 nan 8.310 nan 0.000 0.456 168 H N -1.142 118.002 119.070 0.124 0.000 2.539 168 H HA 0.319 4.876 4.556 0.001 0.000 0.269 168 H C -0.077 175.337 175.328 0.144 0.000 0.980 168 H CA -0.574 55.472 56.048 -0.005 0.000 1.152 168 H CB -0.222 29.329 29.762 -0.352 0.000 1.407 168 H HN 0.406 nan 8.280 nan 0.000 0.564 169 Y N 2.229 122.646 120.300 0.194 0.000 2.526 169 Y HA 0.196 4.746 4.550 0.000 0.000 0.330 169 Y C -0.113 175.826 175.900 0.065 0.000 1.156 169 Y CA -0.295 57.871 58.100 0.110 0.000 1.419 169 Y CB 0.321 38.792 38.460 0.018 0.000 1.250 169 Y HN -0.030 nan 8.280 nan 0.000 0.540 170 R N 4.877 125.002 120.500 -0.624 0.000 2.575 170 R HA 0.543 4.883 4.340 0.001 0.000 0.293 170 R C -0.029 175.949 176.300 -0.537 0.000 0.983 170 R CA -0.494 55.372 56.100 -0.390 0.000 0.887 170 R CB 1.459 31.697 30.300 -0.104 0.000 1.184 170 R HN 0.939 nan 8.270 nan 0.000 0.445 171 A N 0.000 122.667 122.820 -0.255 0.000 2.254 171 A HA 0.000 4.320 4.320 0.001 0.000 0.244 171 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 171 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486