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_C 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 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 D N 3.696 124.082 120.400 -0.023 0.000 2.571 2 D HA 0.107 4.758 4.640 0.018 0.000 0.231 2 D C -1.916 174.369 176.300 -0.026 0.000 1.133 2 D CA -0.066 53.921 54.000 -0.022 0.000 0.862 2 D CB 0.638 41.425 40.800 -0.021 0.000 1.179 2 D HN 0.200 nan 8.370 nan 0.000 0.474 3 P HA 0.367 nan 4.420 nan 0.000 0.297 3 P C -2.549 174.736 177.300 -0.024 0.000 1.342 3 P CA -1.376 61.709 63.100 -0.024 0.000 0.801 3 P CB 0.521 32.211 31.700 -0.017 0.000 0.920 4 P HA 0.464 nan 4.420 nan 0.000 0.304 4 P C -0.829 176.457 177.300 -0.024 0.000 1.406 4 P CA -0.928 62.155 63.100 -0.029 0.000 0.948 4 P CB 1.787 33.464 31.700 -0.039 0.000 0.972 5 A N 2.182 124.993 122.820 -0.015 0.000 3.051 5 A HA 0.225 4.555 4.320 0.018 0.000 0.257 5 A C 1.186 178.766 177.584 -0.007 0.000 1.785 5 A CA -0.417 51.616 52.037 -0.006 0.000 1.420 5 A CB -1.397 17.602 19.000 -0.002 0.000 1.063 5 A HN 0.753 nan 8.150 nan 0.000 0.630 6 c N -0.683 117.910 118.600 -0.012 0.000 2.524 6 c HA 0.413 4.994 4.570 0.018 0.000 0.301 6 c C 1.297 175.385 174.090 -0.004 0.000 1.296 6 c CA -0.299 56.020 56.329 -0.017 0.000 1.683 6 c CB -1.497 40.993 42.510 -0.033 0.000 1.764 6 c HN 0.702 nan 8.230 nan 0.000 0.597 7 G N 1.088 109.896 108.800 0.014 0.000 3.101 7 G HA2 0.294 4.265 3.960 0.018 0.000 0.272 7 G HA3 0.294 4.265 3.960 0.018 0.000 0.272 7 G C 0.574 175.474 174.900 -0.000 0.000 0.801 7 G CA -0.023 45.094 45.100 0.027 0.000 1.978 7 G HN 0.489 nan 8.290 nan 0.000 0.591 8 S N 1.325 117.010 115.700 -0.026 0.000 2.815 8 S HA 0.297 4.777 4.470 0.018 0.000 0.254 8 S C 0.691 175.249 174.600 -0.070 0.000 1.197 8 S CA -0.438 57.737 58.200 -0.042 0.000 1.216 8 S CB -0.543 62.630 63.200 -0.045 0.000 0.871 8 S HN 0.437 nan 8.310 nan 0.000 0.473 9 I N 1.519 122.060 120.570 -0.048 0.000 2.377 9 I HA 0.306 4.487 4.170 0.018 0.000 0.293 9 I C -0.206 175.889 176.117 -0.037 0.000 0.987 9 I CA -0.813 60.454 61.300 -0.055 0.000 1.185 9 I CB 1.903 39.910 38.000 0.011 0.000 1.341 9 I HN -0.108 nan 8.210 nan 0.000 0.455 10 V N 8.708 128.552 119.914 -0.118 0.000 2.455 10 V HA 0.165 4.295 4.120 0.018 0.000 0.273 10 V C -2.035 174.149 176.094 0.149 0.000 1.045 10 V CA -1.409 60.856 62.300 -0.058 0.000 0.976 10 V CB 0.491 32.144 31.823 -0.285 0.000 0.993 10 V HN 0.573 nan 8.190 nan 0.000 0.475 11 P HA 0.235 nan 4.420 nan 0.000 0.272 11 P C 0.745 178.052 177.300 0.012 0.000 1.230 11 P CA -0.320 62.839 63.100 0.099 0.000 0.788 11 P CB 0.666 32.386 31.700 0.032 0.000 0.949 12 R N 1.220 121.621 120.500 -0.165 0.000 2.096 12 R HA -0.219 4.132 4.340 0.018 0.000 0.240 12 R C 2.226 178.112 176.300 -0.689 0.000 1.139 12 R CA 1.754 57.427 56.100 -0.713 0.000 0.952 12 R CB -0.477 29.552 30.300 -0.452 0.000 0.854 12 R HN 0.426 nan 8.270 nan 0.000 0.436 13 R N 1.028 121.339 120.500 -0.314 0.000 2.105 13 R HA -0.180 4.170 4.340 0.018 0.000 0.239 13 R C 2.114 178.335 176.300 -0.132 0.000 1.135 13 R CA 1.757 57.736 56.100 -0.202 0.000 0.967 13 R CB -0.069 30.166 30.300 -0.108 0.000 0.861 13 R HN 0.291 nan 8.270 nan 0.000 0.442 14 E N -0.235 119.925 120.200 -0.066 0.000 2.106 14 E HA -0.159 4.202 4.350 0.018 0.000 0.192 14 E C 1.005 177.702 176.600 0.161 0.000 0.984 14 E CA 1.223 57.652 56.400 0.048 0.000 0.806 14 E CB -0.076 29.674 29.700 0.083 0.000 0.750 14 E HN 0.628 nan 8.360 nan 0.000 0.458 15 W N -0.030 121.326 121.300 0.092 0.000 3.388 15 W HA 0.329 5.000 4.660 0.018 0.000 0.324 15 W C -0.449 176.117 176.519 0.078 0.000 1.250 15 W CA -0.337 57.086 57.345 0.129 0.000 1.809 15 W CB -0.253 29.359 29.460 0.253 0.000 1.083 15 W HN -0.062 nan 8.180 nan 0.000 0.685 16 R N 0.472 120.947 120.500 -0.042 0.000 3.422 16 R HA -0.169 4.182 4.340 0.018 0.000 0.267 16 R C 0.554 176.723 176.300 -0.219 0.000 1.074 16 R CA 0.592 56.631 56.100 -0.102 0.000 0.718 16 R CB -2.110 28.209 30.300 0.032 0.000 1.157 16 R HN 0.266 nan 8.270 nan 0.000 0.440 17 A N 0.646 123.041 122.820 -0.708 0.000 2.425 17 A HA 0.368 4.699 4.320 0.018 0.000 0.242 17 A C 0.829 178.218 177.584 -0.325 0.000 1.077 17 A CA -0.184 51.386 52.037 -0.778 0.000 0.781 17 A CB 0.355 18.375 19.000 -1.634 0.000 1.020 17 A HN 0.306 nan 8.150 nan 0.000 0.494 18 L N 0.883 122.018 121.223 -0.147 0.000 2.464 18 L HA 0.378 4.729 4.340 0.018 0.000 0.264 18 L C 1.168 177.982 176.870 -0.093 0.000 1.199 18 L CA -0.240 54.556 54.840 -0.072 0.000 0.818 18 L CB 0.541 42.599 42.059 -0.000 0.000 1.102 18 L HN 0.848 nan 8.230 nan 0.000 0.473 19 A N 1.835 124.616 122.820 -0.065 0.000 2.425 19 A HA 0.297 4.628 4.320 0.018 0.000 0.242 19 A C 0.176 177.742 177.584 -0.030 0.000 1.077 19 A CA -0.037 51.965 52.037 -0.059 0.000 0.781 19 A CB 0.484 19.460 19.000 -0.041 0.000 1.020 19 A HN 0.641 nan 8.150 nan 0.000 0.494 20 S N -0.100 115.583 115.700 -0.028 0.000 2.578 20 S HA 0.376 4.857 4.470 0.018 0.000 0.283 20 S C 0.329 174.927 174.600 -0.003 0.000 1.195 20 S CA -0.435 57.762 58.200 -0.005 0.000 1.050 20 S CB 0.781 63.976 63.200 -0.009 0.000 1.012 20 S HN 0.654 nan 8.310 nan 0.000 0.511 21 E N 1.409 121.614 120.200 0.007 0.000 2.583 21 E HA 0.180 4.540 4.350 0.018 0.000 0.213 21 E C -0.430 176.167 176.600 -0.005 0.000 0.989 21 E CA -0.224 56.178 56.400 0.003 0.000 0.991 21 E CB 0.447 30.155 29.700 0.013 0.000 1.040 21 E HN 0.582 nan 8.360 nan 0.000 0.481 22 c N 1.327 119.921 118.600 -0.011 0.000 2.601 22 c HA 0.317 4.898 4.570 0.018 0.000 0.409 22 c C 1.448 175.525 174.090 -0.023 0.000 1.293 22 c CA -0.522 55.791 56.329 -0.027 0.000 2.101 22 c CB 0.367 42.855 42.510 -0.038 0.000 2.639 22 c HN 0.380 nan 8.230 nan 0.000 0.592 23 R N 0.257 120.741 120.500 -0.026 0.000 2.568 23 R HA 0.187 4.538 4.340 0.018 0.000 0.254 23 R C 0.316 176.606 176.300 -0.016 0.000 0.925 23 R CA -0.151 55.939 56.100 -0.017 0.000 1.025 23 R CB -0.205 30.087 30.300 -0.014 0.000 1.428 23 R HN 0.763 nan 8.270 nan 0.000 0.573 24 E N 1.995 122.180 120.200 -0.026 0.000 2.392 24 E HA 0.070 4.431 4.350 0.018 0.000 0.264 24 E C -0.414 176.180 176.600 -0.010 0.000 1.024 24 E CA 0.242 56.629 56.400 -0.022 0.000 0.903 24 E CB 0.695 30.372 29.700 -0.037 0.000 0.963 24 E HN -0.021 nan 8.360 nan 0.000 0.432 25 R N 2.775 123.277 120.500 0.002 0.000 2.668 25 R HA 0.466 4.817 4.340 0.018 0.000 0.279 25 R C -0.474 175.846 176.300 0.033 0.000 0.976 25 R CA -0.863 55.249 56.100 0.020 0.000 0.978 25 R CB 1.117 31.432 30.300 0.025 0.000 1.133 25 R HN 0.418 nan 8.270 nan 0.000 0.484 26 L N 1.485 122.743 121.223 0.057 0.000 2.307 26 L HA 0.296 4.647 4.340 0.018 0.000 0.282 26 L C 0.388 177.304 176.870 0.077 0.000 1.051 26 L CA -0.552 54.336 54.840 0.080 0.000 0.804 26 L CB 1.807 43.938 42.059 0.121 0.000 1.197 26 L HN 0.743 nan 8.230 nan 0.000 0.431 27 T N 0.879 115.475 114.554 0.070 0.000 2.749 27 T HA 0.401 4.762 4.350 0.018 0.000 0.295 27 T C -0.021 174.720 174.700 0.068 0.000 0.936 27 T CA -0.914 61.220 62.100 0.057 0.000 1.060 27 T CB 0.641 69.535 68.868 0.044 0.000 0.904 27 T HN 0.669 nan 8.240 nan 0.000 0.500 28 R N 3.078 123.613 120.500 0.058 0.000 2.500 28 R HA 0.674 5.024 4.340 0.018 0.000 0.277 28 R C -2.345 173.972 176.300 0.027 0.000 1.026 28 R CA -1.715 54.414 56.100 0.049 0.000 1.058 28 R CB -0.073 30.246 30.300 0.033 0.000 1.078 28 R HN 0.441 nan 8.270 nan 0.000 0.509 29 P HA 0.113 nan 4.420 nan 0.000 0.286 29 P C -0.510 176.825 177.300 0.057 0.000 1.269 29 P CA -0.543 62.570 63.100 0.021 0.000 0.787 29 P CB 1.323 33.023 31.700 -0.000 0.000 0.920 30 V N 4.548 124.516 119.914 0.090 0.000 2.715 30 V HA 0.109 4.240 4.120 0.018 0.000 0.299 30 V C 2.134 178.302 176.094 0.123 0.000 1.054 30 V CA 0.015 62.400 62.300 0.142 0.000 1.077 30 V CB 0.789 32.738 31.823 0.210 0.000 0.972 30 V HN 0.672 nan 8.190 nan 0.000 0.484 31 R N 2.271 122.838 120.500 0.112 0.000 2.189 31 R HA 0.107 4.458 4.340 0.018 0.000 0.203 31 R C -0.336 175.875 176.300 -0.147 0.000 1.012 31 R CA 0.488 56.546 56.100 -0.070 0.000 1.015 31 R CB 0.264 30.411 30.300 -0.256 0.000 0.938 31 R HN 0.683 nan 8.270 nan 0.000 0.472 32 Y N -1.029 119.448 120.300 0.296 0.000 2.549 32 Y HA 0.500 5.060 4.550 0.017 0.000 0.339 32 Y C -0.559 175.527 175.900 0.311 0.000 1.053 32 Y CA -1.054 57.251 58.100 0.342 0.000 1.105 32 Y CB 2.279 40.986 38.460 0.412 0.000 1.258 32 Y HN -0.379 nan 8.280 nan 0.000 0.478 33 V N 2.631 122.843 119.914 0.497 0.000 2.577 33 V HA 0.462 4.593 4.120 0.018 0.000 0.303 33 V C -1.094 175.188 176.094 0.314 0.000 1.042 33 V CA -0.869 61.643 62.300 0.354 0.000 0.872 33 V CB 1.757 33.768 31.823 0.314 0.000 0.998 33 V HN 0.516 nan 8.190 nan 0.000 0.423 34 V N 5.501 125.557 119.914 0.236 0.000 2.384 34 V HA 0.488 4.618 4.120 0.018 0.000 0.287 34 V C -0.177 176.000 176.094 0.137 0.000 1.020 34 V CA -0.648 61.760 62.300 0.179 0.000 0.850 34 V CB 1.937 33.877 31.823 0.194 0.000 0.987 34 V HN 0.610 nan 8.190 nan 0.000 0.436 35 V N 4.828 124.844 119.914 0.169 0.000 2.394 35 V HA 0.688 4.819 4.120 0.018 0.000 0.282 35 V C 0.343 176.531 176.094 0.156 0.000 1.031 35 V CA -0.110 62.297 62.300 0.179 0.000 0.881 35 V CB 1.422 33.369 31.823 0.207 0.000 0.982 35 V HN 1.044 nan 8.190 nan 0.000 0.451 36 S N 3.161 118.943 115.700 0.137 0.000 2.704 36 S HA 0.852 5.333 4.470 0.018 0.000 0.296 36 S C -0.937 173.808 174.600 0.242 0.000 1.138 36 S CA -0.811 57.480 58.200 0.152 0.000 0.875 36 S CB 2.329 65.563 63.200 0.057 0.000 1.151 36 S HN 0.986 nan 8.310 nan 0.000 0.500 37 H N -1.764 117.423 119.070 0.195 0.000 2.834 37 H HA 0.632 5.199 4.556 0.019 0.000 0.369 37 H C 0.788 176.215 175.328 0.166 0.000 1.174 37 H CA -0.340 55.844 56.048 0.225 0.000 1.165 37 H CB 0.436 30.411 29.762 0.354 0.000 1.820 37 H HN 0.695 nan 8.280 nan 0.000 0.558 38 T N -2.586 112.075 114.554 0.178 0.000 2.985 38 T HA 0.241 4.602 4.350 0.018 0.000 0.266 38 T C 1.493 176.207 174.700 0.022 0.000 1.076 38 T CA 1.381 63.574 62.100 0.156 0.000 1.135 38 T CB -0.528 68.397 68.868 0.094 0.000 0.890 38 T HN 1.475 nan 8.240 nan 0.000 0.480 39 A N 0.279 122.828 122.820 -0.451 0.000 3.383 39 A HA -0.014 4.316 4.320 0.018 0.000 0.264 39 A C 1.202 178.626 177.584 -0.266 0.000 1.154 39 A CA 1.281 52.965 52.037 -0.588 0.000 1.179 39 A CB -2.390 16.538 19.000 -0.120 0.000 1.133 39 A HN 1.190 nan 8.150 nan 0.000 0.933 40 G N -0.324 108.379 108.800 -0.161 0.000 2.531 40 G HA2 0.574 4.545 3.960 0.018 0.000 0.253 40 G HA3 0.574 4.545 3.960 0.018 0.000 0.253 40 G C 0.419 175.258 174.900 -0.103 0.000 1.439 40 G CA 0.589 45.629 45.100 -0.100 0.000 1.056 40 G HN 1.508 nan 8.290 nan 0.000 0.555 41 S N -1.233 114.432 115.700 -0.058 0.000 2.617 41 S HA 0.442 4.923 4.470 0.018 0.000 0.269 41 S C -0.093 174.537 174.600 0.049 0.000 1.292 41 S CA -0.599 57.597 58.200 -0.008 0.000 1.010 41 S CB 0.790 63.950 63.200 -0.067 0.000 0.944 41 S HN 0.860 nan 8.310 nan 0.000 0.536 42 H N -2.094 116.916 119.070 -0.100 0.000 2.497 42 H HA 0.774 5.343 4.556 0.021 0.000 0.348 42 H C -0.151 175.153 175.328 -0.041 0.000 1.335 42 H CA -1.348 54.669 56.048 -0.052 0.000 1.395 42 H CB 0.655 30.404 29.762 -0.020 0.000 1.658 42 H HN 0.901 nan 8.280 nan 0.000 0.613 43 c N 0.463 119.109 118.600 0.077 0.000 2.891 43 c HA 0.316 4.897 4.570 0.018 0.000 0.342 43 c C -0.562 173.558 174.090 0.050 0.000 1.126 43 c CA -0.911 55.413 56.329 -0.008 0.000 1.322 43 c CB 1.359 43.838 42.510 -0.051 0.000 1.763 43 c HN 1.032 nan 8.230 nan 0.000 0.491 44 D N 0.830 121.251 120.400 0.035 0.000 2.538 44 D HA 0.311 4.962 4.640 0.018 0.000 0.231 44 D C 0.293 176.625 176.300 0.053 0.000 1.229 44 D CA 0.175 54.214 54.000 0.064 0.000 0.828 44 D CB 0.278 41.120 40.800 0.068 0.000 1.035 44 D HN 1.019 nan 8.370 nan 0.000 0.495 45 T N -4.491 110.091 114.554 0.048 0.000 2.982 45 T HA 0.412 4.773 4.350 0.018 0.000 0.321 45 T C -2.523 172.223 174.700 0.076 0.000 1.229 45 T CA -1.637 60.495 62.100 0.054 0.000 1.044 45 T CB 2.412 71.301 68.868 0.036 0.000 1.184 45 T HN -0.423 nan 8.240 nan 0.000 0.477 46 P HA -0.158 nan 4.420 nan 0.000 0.216 46 P C 1.737 179.116 177.300 0.132 0.000 1.157 46 P CA 2.228 65.414 63.100 0.144 0.000 0.880 46 P CB -0.157 31.605 31.700 0.103 0.000 0.791 47 A N -0.251 122.619 122.820 0.084 0.000 1.858 47 A HA -0.216 4.115 4.320 0.018 0.000 0.216 47 A C 2.381 179.991 177.584 0.043 0.000 1.190 47 A CA 2.694 54.771 52.037 0.067 0.000 0.617 47 A CB -1.631 17.397 19.000 0.046 0.000 0.827 47 A HN 0.351 nan 8.150 nan 0.000 0.443 48 S N -1.140 114.572 115.700 0.020 0.000 2.387 48 S HA -0.160 4.321 4.470 0.018 0.000 0.226 48 S C 1.900 176.468 174.600 -0.052 0.000 1.026 48 S CA 1.220 59.412 58.200 -0.014 0.000 0.972 48 S CB -1.212 61.973 63.200 -0.025 0.000 0.814 48 S HN 0.554 nan 8.310 nan 0.000 0.477 49 c N 2.081 120.650 118.600 -0.052 0.000 2.435 49 c HA 0.230 4.811 4.570 0.018 0.000 0.279 49 c C 3.240 177.114 174.090 -0.361 0.000 1.321 49 c CA 0.478 56.684 56.329 -0.206 0.000 1.752 49 c CB -1.697 40.736 42.510 -0.127 0.000 1.959 49 c HN 0.753 nan 8.230 nan 0.000 0.500 50 A N 0.095 122.869 122.820 -0.077 0.000 1.873 50 A HA -0.240 4.091 4.320 0.018 0.000 0.215 50 A C 2.071 179.655 177.584 0.000 0.000 1.186 50 A CA 2.048 54.115 52.037 0.050 0.000 0.616 50 A CB -0.704 18.430 19.000 0.223 0.000 0.823 50 A HN 0.594 nan 8.150 nan 0.000 0.442 51 Q N -0.759 119.040 119.800 -0.003 0.000 2.050 51 Q HA -0.239 4.112 4.340 0.018 0.000 0.202 51 Q C 2.181 178.144 176.000 -0.061 0.000 0.980 51 Q CA 2.249 58.053 55.803 0.001 0.000 0.840 51 Q CB -0.373 28.364 28.738 -0.001 0.000 0.898 51 Q HN 0.574 nan 8.270 nan 0.000 0.424 52 Q N -0.281 119.441 119.800 -0.130 0.000 2.181 52 Q HA -0.086 4.265 4.340 0.018 0.000 0.205 52 Q C 1.766 177.631 176.000 -0.225 0.000 0.980 52 Q CA 1.955 57.662 55.803 -0.159 0.000 0.862 52 Q CB -0.656 27.976 28.738 -0.175 0.000 0.905 52 Q HN 0.510 nan 8.270 nan 0.000 0.429 53 A N -0.465 122.122 122.820 -0.388 0.000 2.014 53 A HA -0.164 4.167 4.320 0.018 0.000 0.218 53 A C 1.951 179.371 177.584 -0.273 0.000 1.163 53 A CA 1.252 52.935 52.037 -0.589 0.000 0.652 53 A CB -0.344 17.894 19.000 -1.269 0.000 0.808 53 A HN 0.494 nan 8.150 nan 0.000 0.449 54 Q N -0.160 119.635 119.800 -0.008 0.000 2.079 54 Q HA -0.141 4.209 4.340 0.018 0.000 0.200 54 Q C 1.765 177.820 176.000 0.092 0.000 0.974 54 Q CA 1.442 57.361 55.803 0.193 0.000 0.840 54 Q CB -0.137 28.712 28.738 0.185 0.000 0.898 54 Q HN 0.639 nan 8.270 nan 0.000 0.430 55 N N -0.067 118.644 118.700 0.019 0.000 2.058 55 N HA -0.136 4.615 4.740 0.018 0.000 0.191 55 N C 1.897 177.424 175.510 0.027 0.000 1.037 55 N CA 1.220 54.279 53.050 0.016 0.000 0.848 55 N CB -0.510 37.967 38.487 -0.017 0.000 1.021 55 N HN 0.049 nan 8.380 nan 0.000 0.422 56 V N 1.732 121.630 119.914 -0.027 0.000 2.332 56 V HA -0.236 3.895 4.120 0.018 0.000 0.248 56 V C 2.606 178.589 176.094 -0.185 0.000 1.055 56 V CA 1.664 63.928 62.300 -0.061 0.000 1.038 56 V CB -0.643 31.126 31.823 -0.090 0.000 0.651 56 V HN 0.392 nan 8.190 nan 0.000 0.450 57 Q N -0.461 119.297 119.800 -0.070 0.000 2.084 57 Q HA -0.222 4.129 4.340 0.018 0.000 0.202 57 Q C 2.503 178.543 176.000 0.067 0.000 0.978 57 Q CA 1.988 57.804 55.803 0.021 0.000 0.844 57 Q CB -0.194 28.698 28.738 0.257 0.000 0.898 57 Q HN 0.607 nan 8.270 nan 0.000 0.426 58 S N -0.429 115.326 115.700 0.093 0.000 2.359 58 S HA -0.230 4.251 4.470 0.018 0.000 0.222 58 S C 1.772 176.456 174.600 0.141 0.000 1.038 58 S CA 1.513 59.776 58.200 0.105 0.000 1.051 58 S CB -0.707 62.547 63.200 0.091 0.000 0.944 58 S HN 0.650 nan 8.310 nan 0.000 0.433 59 Y N 2.134 122.436 120.300 0.004 0.000 2.069 59 Y HA -0.244 4.316 4.550 0.017 0.000 0.278 59 Y C 2.153 178.073 175.900 0.033 0.000 1.175 59 Y CA 2.338 60.450 58.100 0.019 0.000 1.134 59 Y CB -1.404 37.084 38.460 0.047 0.000 0.965 59 Y HN 0.582 nan 8.280 nan 0.000 0.498 60 H N -1.846 117.047 119.070 -0.296 0.000 2.353 60 H HA -0.107 4.461 4.556 0.020 0.000 0.300 60 H C 2.261 177.441 175.328 -0.246 0.000 1.090 60 H CA 1.350 57.101 56.048 -0.496 0.000 1.327 60 H CB 0.037 29.683 29.762 -0.194 0.000 1.383 60 H HN 0.281 nan 8.280 nan 0.000 0.508 61 V N 0.682 120.648 119.914 0.086 0.000 2.379 61 V HA -0.110 4.021 4.120 0.018 0.000 0.243 61 V C 2.304 178.424 176.094 0.044 0.000 1.035 61 V CA 1.254 63.609 62.300 0.093 0.000 1.035 61 V CB -0.157 31.731 31.823 0.108 0.000 0.673 61 V HN 0.315 nan 8.190 nan 0.000 0.457 62 R N 0.285 120.811 120.500 0.044 0.000 2.052 62 R HA -0.002 4.349 4.340 0.018 0.000 0.224 62 R C 2.240 178.551 176.300 0.018 0.000 1.149 62 R CA 1.342 57.465 56.100 0.037 0.000 0.962 62 R CB -0.482 29.848 30.300 0.050 0.000 0.856 62 R HN 0.466 nan 8.270 nan 0.000 0.433 63 N N 1.154 119.875 118.700 0.036 0.000 2.080 63 N HA -0.087 4.664 4.740 0.018 0.000 0.189 63 N C 1.909 177.364 175.510 -0.091 0.000 1.036 63 N CA 1.201 54.271 53.050 0.034 0.000 0.846 63 N CB -0.200 38.413 38.487 0.211 0.000 1.015 63 N HN 0.160 nan 8.380 nan 0.000 0.423 64 L N -0.423 120.630 121.223 -0.283 0.000 2.492 64 L HA 0.176 4.527 4.340 0.018 0.000 0.223 64 L C 1.143 177.826 176.870 -0.312 0.000 1.132 64 L CA 0.361 54.902 54.840 -0.498 0.000 0.850 64 L CB -0.396 40.946 42.059 -1.195 0.000 0.966 64 L HN 0.253 nan 8.230 nan 0.000 0.454 65 G N -1.032 107.692 108.800 -0.127 0.000 2.153 65 G HA2 -0.247 3.724 3.960 0.018 0.000 0.252 65 G HA3 -0.247 3.724 3.960 0.018 0.000 0.252 65 G C -0.108 174.911 174.900 0.199 0.000 0.994 65 G CA -0.292 44.829 45.100 0.034 0.000 0.698 65 G HN 0.147 nan 8.290 nan 0.000 0.521 66 W N -0.456 120.821 121.300 -0.038 0.000 2.161 66 W HA 0.480 5.150 4.660 0.017 0.000 0.344 66 W C 2.083 178.593 176.519 -0.014 0.000 1.262 66 W CA -0.929 56.392 57.345 -0.040 0.000 1.270 66 W CB -0.278 29.142 29.460 -0.067 0.000 1.126 66 W HN 0.516 nan 8.180 nan 0.000 0.598 67 c N -1.326 117.374 118.600 0.168 0.000 2.419 67 c HA -0.037 4.544 4.570 0.018 0.000 0.281 67 c C 0.495 174.644 174.090 0.098 0.000 1.336 67 c CA 1.152 57.531 56.329 0.084 0.000 1.770 67 c CB -1.091 41.425 42.510 0.010 0.000 1.929 67 c HN 0.620 nan 8.230 nan 0.000 0.509 68 D N -2.004 118.484 120.400 0.147 0.000 2.725 68 D HA 0.288 4.938 4.640 0.018 0.000 0.292 68 D C -0.947 175.505 176.300 0.253 0.000 1.288 68 D CA -0.356 53.736 54.000 0.154 0.000 0.784 68 D CB 1.377 42.227 40.800 0.083 0.000 1.308 68 D HN 0.108 nan 8.370 nan 0.000 0.429 69 V N 1.257 121.312 119.914 0.235 0.000 2.814 69 V HA 0.370 4.501 4.120 0.018 0.000 0.307 69 V C 1.555 177.814 176.094 0.275 0.000 1.089 69 V CA 1.495 63.945 62.300 0.250 0.000 1.212 69 V CB 0.979 32.895 31.823 0.154 0.000 0.912 69 V HN 0.719 nan 8.190 nan 0.000 0.497 70 G N 5.228 114.289 108.800 0.436 0.000 2.484 70 G HA2 -0.093 3.878 3.960 0.018 0.000 0.218 70 G HA3 -0.093 3.878 3.960 0.018 0.000 0.218 70 G C 0.250 175.098 174.900 -0.087 0.000 1.130 70 G CA 0.372 45.498 45.100 0.044 0.000 0.784 70 G HN 0.719 nan 8.290 nan 0.000 0.543 71 Y N -0.002 120.421 120.300 0.204 0.000 2.316 71 Y HA 0.314 4.875 4.550 0.019 0.000 0.324 71 Y C 1.459 177.295 175.900 -0.107 0.000 1.267 71 Y CA -1.131 56.983 58.100 0.025 0.000 1.311 71 Y CB 0.631 39.092 38.460 0.003 0.000 1.267 71 Y HN -0.140 nan 8.280 nan 0.000 0.516 72 N N 0.537 119.186 118.700 -0.085 0.000 2.333 72 N HA 0.011 4.762 4.740 0.018 0.000 0.178 72 N C -0.826 174.162 175.510 -0.869 0.000 1.018 72 N CA 1.126 53.904 53.050 -0.453 0.000 0.882 72 N CB 0.198 38.431 38.487 -0.424 0.000 0.984 72 N HN 0.379 nan 8.380 nan 0.000 0.434 73 F N -0.233 119.648 119.950 -0.115 0.000 2.631 73 F HA 0.483 5.020 4.527 0.016 0.000 0.308 73 F C -0.828 174.881 175.800 -0.152 0.000 1.097 73 F CA -0.851 57.057 58.000 -0.153 0.000 0.952 73 F CB 1.348 40.180 39.000 -0.281 0.000 1.307 73 F HN -0.330 nan 8.300 nan 0.000 0.450 74 L N 3.441 124.697 121.223 0.055 0.000 2.370 74 L HA 0.644 4.995 4.340 0.018 0.000 0.266 74 L C -1.109 175.696 176.870 -0.108 0.000 1.002 74 L CA -0.557 54.211 54.840 -0.119 0.000 0.818 74 L CB 1.969 43.928 42.059 -0.168 0.000 1.325 74 L HN 0.290 nan 8.230 nan 0.000 0.418 75 I N 1.238 121.658 120.570 -0.250 0.000 2.404 75 I HA 0.616 4.796 4.170 0.018 0.000 0.293 75 I C 0.543 176.621 176.117 -0.065 0.000 0.992 75 I CA -0.359 60.793 61.300 -0.246 0.000 1.149 75 I CB 1.322 38.876 38.000 -0.744 0.000 1.315 75 I HN 0.642 nan 8.210 nan 0.000 0.446 76 G N 3.785 112.620 108.800 0.059 0.000 2.471 76 G HA2 0.453 4.424 3.960 0.018 0.000 0.332 76 G HA3 0.453 4.424 3.960 0.018 0.000 0.332 76 G C 0.201 175.182 174.900 0.135 0.000 1.176 76 G CA -0.346 44.804 45.100 0.083 0.000 0.949 76 G HN 0.674 nan 8.290 nan 0.000 0.488 77 E N -0.061 120.231 120.200 0.155 0.000 2.494 77 E HA -0.046 4.315 4.350 0.018 0.000 0.193 77 E C 0.642 177.318 176.600 0.127 0.000 1.074 77 E CA 0.261 56.762 56.400 0.169 0.000 0.867 77 E CB 0.391 30.217 29.700 0.210 0.000 0.924 77 E HN 0.635 nan 8.360 nan 0.000 0.502 78 D N -0.275 120.195 120.400 0.117 0.000 2.340 78 D HA 0.001 4.652 4.640 0.018 0.000 0.220 78 D C 1.309 177.659 176.300 0.083 0.000 1.039 78 D CA 0.589 54.648 54.000 0.098 0.000 0.866 78 D CB 0.104 40.971 40.800 0.112 0.000 0.913 78 D HN 0.146 nan 8.370 nan 0.000 0.523 79 G N 0.060 108.912 108.800 0.086 0.000 2.136 79 G HA2 -0.229 3.742 3.960 0.018 0.000 0.242 79 G HA3 -0.229 3.742 3.960 0.018 0.000 0.242 79 G C -0.091 174.824 174.900 0.026 0.000 0.989 79 G CA 0.385 45.519 45.100 0.057 0.000 0.682 79 G HN 0.406 nan 8.290 nan 0.000 0.522 80 L N -0.477 120.770 121.223 0.040 0.000 2.319 80 L HA 0.800 5.151 4.340 0.018 0.000 0.267 80 L C 0.309 177.142 176.870 -0.061 0.000 1.011 80 L CA -1.501 53.311 54.840 -0.047 0.000 0.818 80 L CB 2.125 44.115 42.059 -0.115 0.000 1.316 80 L HN -0.092 nan 8.230 nan 0.000 0.432 81 V N 0.887 120.691 119.914 -0.183 0.000 2.435 81 V HA 0.357 4.488 4.120 0.018 0.000 0.290 81 V C -0.988 174.957 176.094 -0.249 0.000 1.030 81 V CA -0.511 61.706 62.300 -0.138 0.000 0.881 81 V CB 1.454 33.170 31.823 -0.179 0.000 0.983 81 V HN 0.391 nan 8.190 nan 0.000 0.445 82 Y N 2.027 122.297 120.300 -0.050 0.000 2.341 82 Y HA 0.362 4.916 4.550 0.006 0.000 0.337 82 Y C 0.603 176.599 175.900 0.161 0.000 1.014 82 Y CA -0.478 57.592 58.100 -0.049 0.000 1.111 82 Y CB 1.293 39.484 38.460 -0.448 0.000 1.194 82 Y HN 0.644 nan 8.280 nan 0.000 0.462 83 E N 2.384 122.859 120.200 0.458 0.000 2.299 83 E HA 0.255 4.615 4.350 0.018 0.000 0.272 83 E C 0.133 176.965 176.600 0.386 0.000 1.043 83 E CA 0.079 56.711 56.400 0.387 0.000 0.895 83 E CB 0.596 30.486 29.700 0.317 0.000 1.011 83 E HN 0.948 nan 8.360 nan 0.000 0.432 84 G N 4.185 112.994 108.800 0.014 0.000 3.223 84 G HA2 0.015 3.986 3.960 0.018 0.000 0.198 84 G HA3 0.015 3.986 3.960 0.018 0.000 0.198 84 G C 0.743 175.609 174.900 -0.057 0.000 1.980 84 G CA -0.333 44.814 45.100 0.080 0.000 0.828 84 G HN 0.555 nan 8.290 nan 0.000 0.680 85 R N 0.501 120.895 120.500 -0.177 0.000 2.299 85 R HA 0.258 4.608 4.340 0.018 0.000 0.197 85 R C 1.331 177.461 176.300 -0.283 0.000 0.971 85 R CA 0.565 56.568 56.100 -0.161 0.000 1.030 85 R CB -0.168 30.069 30.300 -0.105 0.000 0.932 85 R HN 0.729 nan 8.270 nan 0.000 0.477 86 G N 0.495 108.911 108.800 -0.640 0.000 2.693 86 G HA2 -0.301 3.670 3.960 0.018 0.000 0.226 86 G HA3 -0.301 3.670 3.960 0.018 0.000 0.226 86 G C 0.079 174.642 174.900 -0.563 0.000 1.354 86 G CA -0.035 44.596 45.100 -0.781 0.000 0.873 86 G HN 0.423 nan 8.290 nan 0.000 0.562 87 W N 0.020 121.316 121.300 -0.007 0.000 2.518 87 W HA 0.136 4.808 4.660 0.019 0.000 0.273 87 W C 2.437 178.984 176.519 0.048 0.000 1.247 87 W CA 0.846 58.252 57.345 0.102 0.000 1.288 87 W CB -0.009 29.545 29.460 0.158 0.000 1.107 87 W HN 0.562 nan 8.180 nan 0.000 0.586 88 N N -0.506 118.328 118.700 0.223 0.000 2.254 88 N HA 0.077 4.828 4.740 0.018 0.000 0.190 88 N C 0.006 175.560 175.510 0.074 0.000 1.107 88 N CA 0.028 53.163 53.050 0.142 0.000 0.869 88 N CB 0.458 39.017 38.487 0.119 0.000 0.983 88 N HN -0.166 nan 8.380 nan 0.000 0.487 89 I N 1.523 122.113 120.570 0.033 0.000 2.404 89 I HA 0.163 4.343 4.170 0.018 0.000 0.293 89 I C 0.258 176.378 176.117 0.004 0.000 0.992 89 I CA -0.905 60.397 61.300 0.004 0.000 1.149 89 I CB 1.518 39.504 38.000 -0.024 0.000 1.315 89 I HN 0.009 nan 8.210 nan 0.000 0.446 90 K N 4.083 124.487 120.400 0.007 0.000 2.447 90 K HA 0.269 4.600 4.320 0.018 0.000 0.281 90 K C 0.503 177.096 176.600 -0.011 0.000 1.031 90 K CA 0.012 56.307 56.287 0.013 0.000 1.019 90 K CB 0.593 33.085 32.500 -0.015 0.000 0.918 90 K HN 0.872 nan 8.250 nan 0.000 0.476 91 G N 1.949 110.788 108.800 0.066 0.000 2.588 91 G HA2 0.494 4.465 3.960 0.018 0.000 0.281 91 G HA3 0.494 4.465 3.960 0.018 0.000 0.281 91 G C -0.950 173.888 174.900 -0.104 0.000 1.236 91 G CA -0.461 44.701 45.100 0.103 0.000 0.969 91 G HN 0.714 nan 8.290 nan 0.000 0.504 92 A N -0.302 122.403 122.820 -0.192 0.000 3.030 92 A HA 0.611 4.942 4.320 0.018 0.000 0.335 92 A C 0.002 177.405 177.584 -0.301 0.000 1.089 92 A CA -0.245 51.489 52.037 -0.503 0.000 0.807 92 A CB -0.044 18.308 19.000 -1.081 0.000 1.099 92 A HN 1.013 nan 8.150 nan 0.000 0.474 93 H N -2.394 116.614 119.070 -0.103 0.000 3.838 93 H HA 0.572 5.140 4.556 0.019 0.000 0.255 93 H C 0.592 175.940 175.328 0.033 0.000 1.074 93 H CA 0.700 56.741 56.048 -0.010 0.000 1.143 93 H CB 0.644 30.458 29.762 0.087 0.000 1.479 93 H HN 0.535 nan 8.280 nan 0.000 0.644 94 A N 0.688 123.332 122.820 -0.292 0.000 2.569 94 A HA 0.704 5.035 4.320 0.018 0.000 0.284 94 A C 0.893 178.543 177.584 0.110 0.000 0.948 94 A CA 0.170 52.246 52.037 0.065 0.000 1.007 94 A CB -0.220 18.880 19.000 0.166 0.000 1.232 94 A HN 1.078 nan 8.150 nan 0.000 0.530 95 G N -0.206 108.600 108.800 0.010 0.000 2.612 95 G HA2 0.008 3.979 3.960 0.018 0.000 0.686 95 G HA3 0.008 3.979 3.960 0.018 0.000 0.686 95 G C -2.275 172.621 174.900 -0.007 0.000 1.274 95 G CA -0.212 44.916 45.100 0.048 0.000 0.849 95 G HN -0.009 nan 8.290 nan 0.000 0.595 96 P HA 0.106 nan 4.420 nan 0.000 0.229 96 P C 1.670 178.914 177.300 -0.092 0.000 1.160 96 P CA 1.871 64.935 63.100 -0.060 0.000 0.777 96 P CB 0.244 31.914 31.700 -0.050 0.000 0.814 97 T N -2.585 111.901 114.554 -0.112 0.000 3.031 97 T HA 0.010 4.370 4.350 0.018 0.000 0.254 97 T C 0.957 175.359 174.700 -0.497 0.000 1.060 97 T CA 0.866 62.776 62.100 -0.317 0.000 1.135 97 T CB -0.418 68.208 68.868 -0.403 0.000 0.896 97 T HN 0.145 nan 8.240 nan 0.000 0.472 98 W N 1.559 122.815 121.300 -0.073 0.000 2.683 98 W HA 0.245 4.916 4.660 0.019 0.000 0.267 98 W C 2.050 178.534 176.519 -0.059 0.000 1.243 98 W CA -0.522 56.780 57.345 -0.072 0.000 1.380 98 W CB -0.177 29.252 29.460 -0.053 0.000 1.063 98 W HN 0.082 nan 8.180 nan 0.000 0.599 99 N N 1.245 119.963 118.700 0.031 0.000 2.104 99 N HA -0.138 4.612 4.740 0.018 0.000 0.190 99 N C -0.905 174.629 175.510 0.041 0.000 1.024 99 N CA 1.494 54.496 53.050 -0.080 0.000 0.853 99 N CB -2.155 36.200 38.487 -0.220 0.000 1.008 99 N HN 0.163 nan 8.380 nan 0.000 0.424 100 P HA 0.024 nan 4.420 nan 0.000 0.242 100 P C 0.964 178.312 177.300 0.080 0.000 1.197 100 P CA 0.866 63.982 63.100 0.027 0.000 0.765 100 P CB -0.102 31.585 31.700 -0.021 0.000 0.936 101 I N -4.028 116.621 120.570 0.131 0.000 4.102 101 I HA 0.317 4.498 4.170 0.018 0.000 0.325 101 I C -0.017 176.338 176.117 0.396 0.000 1.471 101 I CA -0.521 60.912 61.300 0.222 0.000 1.133 101 I CB 0.396 38.497 38.000 0.169 0.000 1.184 101 I HN -0.170 nan 8.210 nan 0.000 0.451 102 S N 0.784 116.714 115.700 0.382 0.000 2.627 102 S HA 0.692 5.173 4.470 0.018 0.000 0.283 102 S C -0.900 173.931 174.600 0.384 0.000 1.127 102 S CA -0.734 57.743 58.200 0.462 0.000 0.863 102 S CB 2.716 66.247 63.200 0.552 0.000 1.121 102 S HN 0.088 nan 8.310 nan 0.000 0.479 103 I N 1.860 122.624 120.570 0.324 0.000 2.339 103 I HA 0.438 4.619 4.170 0.018 0.000 0.290 103 I C 0.756 176.896 176.117 0.037 0.000 0.994 103 I CA -0.199 61.226 61.300 0.209 0.000 1.191 103 I CB 0.818 38.976 38.000 0.263 0.000 1.343 103 I HN 1.012 nan 8.210 nan 0.000 0.458 104 G N 7.917 116.515 108.800 -0.337 0.000 2.329 104 G HA2 0.587 4.558 3.960 0.018 0.000 0.309 104 G HA3 0.587 4.558 3.960 0.018 0.000 0.309 104 G C -0.300 174.457 174.900 -0.238 0.000 1.110 104 G CA -0.382 44.277 45.100 -0.734 0.000 0.923 104 G HN 0.637 nan 8.290 nan 0.000 0.430 105 I N 0.338 120.852 120.570 -0.094 0.000 2.493 105 I HA 0.830 5.011 4.170 0.018 0.000 0.298 105 I C -0.630 175.398 176.117 -0.148 0.000 0.998 105 I CA -0.797 60.460 61.300 -0.072 0.000 1.137 105 I CB 2.598 40.575 38.000 -0.038 0.000 1.310 105 I HN 0.318 nan 8.210 nan 0.000 0.445 106 S N 5.598 121.108 115.700 -0.318 0.000 2.594 106 S HA 0.597 5.078 4.470 0.018 0.000 0.296 106 S C -0.943 173.519 174.600 -0.229 0.000 1.124 106 S CA -0.515 57.472 58.200 -0.354 0.000 1.011 106 S CB 0.703 63.229 63.200 -1.122 0.000 1.016 106 S HN 0.507 nan 8.310 nan 0.000 0.485 107 F N 4.247 124.162 119.950 -0.059 0.000 2.467 107 F HA 0.345 4.881 4.527 0.014 0.000 0.362 107 F C 1.019 176.888 175.800 0.116 0.000 1.090 107 F CA -0.372 57.646 58.000 0.030 0.000 1.202 107 F CB 0.745 39.732 39.000 -0.021 0.000 1.113 107 F HN 0.318 nan 8.300 nan 0.000 0.541 108 M N 4.058 123.765 119.600 0.177 0.000 2.220 108 M HA 0.429 4.919 4.480 0.018 0.000 0.343 108 M C 0.517 176.919 176.300 0.169 0.000 1.470 108 M CA 0.274 55.629 55.300 0.091 0.000 1.161 108 M CB -0.084 32.491 32.600 -0.042 0.000 1.737 108 M HN 0.885 nan 8.290 nan 0.000 0.464 109 G N 2.557 111.379 108.800 0.036 0.000 2.362 109 G HA2 -0.049 3.921 3.960 0.018 0.000 0.288 109 G HA3 -0.049 3.921 3.960 0.018 0.000 0.288 109 G C -2.033 172.523 174.900 -0.573 0.000 1.305 109 G CA -0.926 44.037 45.100 -0.228 0.000 0.910 109 G HN 0.610 nan 8.290 nan 0.000 0.518 110 N N -0.327 117.853 118.700 -0.865 0.000 2.448 110 N HA 0.467 5.218 4.740 0.018 0.000 0.279 110 N C -1.104 173.968 175.510 -0.730 0.000 1.025 110 N CA -0.455 52.156 53.050 -0.733 0.000 0.898 110 N CB 1.398 39.638 38.487 -0.410 0.000 1.303 110 N HN 0.453 nan 8.380 nan 0.000 0.495 111 Y N 2.796 123.212 120.300 0.194 0.000 2.756 111 Y HA 0.262 4.820 4.550 0.013 0.000 0.300 111 Y C 1.648 177.582 175.900 0.056 0.000 1.113 111 Y CA -0.407 57.743 58.100 0.084 0.000 1.291 111 Y CB 0.383 38.863 38.460 0.033 0.000 1.175 111 Y HN 0.452 nan 8.280 nan 0.000 0.534 112 M N -0.020 119.644 119.600 0.106 0.000 2.200 112 M HA -0.067 4.423 4.480 0.018 0.000 0.265 112 M C 0.684 177.002 176.300 0.030 0.000 1.066 112 M CA 1.452 56.791 55.300 0.065 0.000 1.127 112 M CB -0.224 32.404 32.600 0.047 0.000 1.379 112 M HN 0.360 nan 8.290 nan 0.000 0.420 113 N N -0.045 118.661 118.700 0.009 0.000 2.240 113 N HA 0.191 4.941 4.740 0.018 0.000 0.240 113 N C -0.556 174.953 175.510 -0.001 0.000 1.277 113 N CA 0.047 53.097 53.050 0.001 0.000 0.873 113 N CB 1.611 40.092 38.487 -0.010 0.000 1.222 113 N HN 0.256 nan 8.380 nan 0.000 0.507 114 R N 0.556 121.067 120.500 0.019 0.000 2.673 114 R HA 0.458 4.809 4.340 0.018 0.000 0.281 114 R C -0.477 175.907 176.300 0.140 0.000 0.991 114 R CA -0.769 55.353 56.100 0.037 0.000 0.896 114 R CB 2.621 32.889 30.300 -0.053 0.000 1.201 114 R HN -0.161 nan 8.270 nan 0.000 0.457 115 V N 0.069 120.028 119.914 0.075 0.000 2.617 115 V HA 0.560 4.691 4.120 0.018 0.000 0.298 115 V C -2.360 173.750 176.094 0.026 0.000 1.048 115 V CA -2.415 59.892 62.300 0.011 0.000 0.964 115 V CB 1.072 32.880 31.823 -0.024 0.000 1.004 115 V HN 0.578 nan 8.190 nan 0.000 0.466 116 P HA 0.354 nan 4.420 nan 0.000 0.274 116 P C -2.618 174.684 177.300 0.003 0.000 1.231 116 P CA -1.364 61.678 63.100 -0.096 0.000 0.790 116 P CB -0.040 31.413 31.700 -0.411 0.000 0.951 117 P HA 0.097 nan 4.420 nan 0.000 0.272 117 P C -2.087 175.255 177.300 0.071 0.000 1.223 117 P CA -1.371 61.770 63.100 0.069 0.000 0.784 117 P CB -0.218 31.535 31.700 0.088 0.000 0.923 118 P HA -0.199 nan 4.420 nan 0.000 0.217 118 P C 1.580 178.923 177.300 0.072 0.000 1.151 118 P CA 1.943 65.080 63.100 0.061 0.000 0.849 118 P CB -0.217 31.509 31.700 0.044 0.000 0.787 119 R N -0.684 119.857 120.500 0.069 0.000 2.148 119 R HA 0.101 4.451 4.340 0.018 0.000 0.223 119 R C 2.032 178.385 176.300 0.088 0.000 1.088 119 R CA 1.359 57.497 56.100 0.064 0.000 0.985 119 R CB -1.212 29.120 30.300 0.053 0.000 0.880 119 R HN 0.051 nan 8.270 nan 0.000 0.451 120 A N 2.016 124.914 122.820 0.131 0.000 1.929 120 A HA 0.019 4.350 4.320 0.018 0.000 0.216 120 A C 2.261 180.015 177.584 0.284 0.000 1.176 120 A CA 0.825 52.978 52.037 0.194 0.000 0.628 120 A CB -0.346 18.816 19.000 0.270 0.000 0.816 120 A HN 0.265 nan 8.150 nan 0.000 0.444 121 L N -1.117 120.272 121.223 0.276 0.000 2.056 121 L HA -0.126 4.225 4.340 0.018 0.000 0.207 121 L C 2.809 179.776 176.870 0.162 0.000 1.078 121 L CA 1.167 56.199 54.840 0.321 0.000 0.749 121 L CB -0.469 41.734 42.059 0.240 0.000 0.901 121 L HN 0.311 nan 8.230 nan 0.000 0.433 122 R N 0.061 120.611 120.500 0.083 0.000 2.096 122 R HA -0.128 4.222 4.340 0.018 0.000 0.235 122 R C 2.411 178.705 176.300 -0.010 0.000 1.127 122 R CA 1.308 57.416 56.100 0.014 0.000 0.968 122 R CB -0.456 29.850 30.300 0.010 0.000 0.861 122 R HN 0.359 nan 8.270 nan 0.000 0.440 123 A N 1.105 123.930 122.820 0.007 0.000 1.930 123 A HA -0.068 4.263 4.320 0.018 0.000 0.217 123 A C 2.325 179.862 177.584 -0.079 0.000 1.175 123 A CA 1.557 53.569 52.037 -0.041 0.000 0.627 123 A CB -0.442 18.535 19.000 -0.039 0.000 0.815 123 A HN 0.388 nan 8.150 nan 0.000 0.443 124 A N -0.907 121.895 122.820 -0.031 0.000 1.855 124 A HA -0.151 4.179 4.320 0.018 0.000 0.215 124 A C 2.142 179.679 177.584 -0.079 0.000 1.191 124 A CA 1.501 53.516 52.037 -0.037 0.000 0.613 124 A CB -0.511 18.628 19.000 0.232 0.000 0.829 124 A HN 0.494 nan 8.150 nan 0.000 0.442 125 Q N -0.315 119.405 119.800 -0.134 0.000 2.084 125 Q HA -0.210 4.141 4.340 0.018 0.000 0.202 125 Q C 1.948 177.856 176.000 -0.153 0.000 0.978 125 Q CA 1.741 57.397 55.803 -0.245 0.000 0.844 125 Q CB -0.597 27.952 28.738 -0.315 0.000 0.898 125 Q HN 0.736 nan 8.270 nan 0.000 0.426 126 N N 1.054 119.686 118.700 -0.113 0.000 2.166 126 N HA -0.157 4.594 4.740 0.018 0.000 0.186 126 N C 1.653 177.104 175.510 -0.100 0.000 1.019 126 N CA 0.638 53.633 53.050 -0.093 0.000 0.856 126 N CB -0.232 38.211 38.487 -0.074 0.000 0.993 126 N HN 0.171 nan 8.380 nan 0.000 0.426 127 L N 0.143 121.292 121.223 -0.124 0.000 2.141 127 L HA 0.051 4.402 4.340 0.018 0.000 0.209 127 L C 1.826 178.656 176.870 -0.067 0.000 1.094 127 L CA 1.349 56.101 54.840 -0.147 0.000 0.763 127 L CB -0.330 41.559 42.059 -0.284 0.000 0.908 127 L HN 0.237 nan 8.230 nan 0.000 0.437 128 L N -0.838 120.320 121.223 -0.108 0.000 2.095 128 L HA -0.036 4.315 4.340 0.018 0.000 0.204 128 L C 2.720 179.474 176.870 -0.193 0.000 1.080 128 L CA 0.906 55.642 54.840 -0.174 0.000 0.759 128 L CB -1.041 40.879 42.059 -0.232 0.000 0.914 128 L HN 0.321 nan 8.230 nan 0.000 0.439 129 A N -0.533 122.209 122.820 -0.129 0.000 1.908 129 A HA -0.301 4.030 4.320 0.018 0.000 0.218 129 A C 2.514 180.024 177.584 -0.124 0.000 1.181 129 A CA 1.988 53.965 52.037 -0.100 0.000 0.627 129 A CB -1.314 17.641 19.000 -0.075 0.000 0.818 129 A HN 0.583 nan 8.150 nan 0.000 0.445 130 c N -0.605 117.927 118.600 -0.113 0.000 2.413 130 c HA -0.010 4.570 4.570 0.018 0.000 0.277 130 c C 2.985 176.915 174.090 -0.267 0.000 1.228 130 c CA 1.350 57.606 56.329 -0.121 0.000 1.731 130 c CB -1.612 40.875 42.510 -0.038 0.000 2.042 130 c HN 0.630 nan 8.230 nan 0.000 0.468 131 G N -0.187 108.394 108.800 -0.364 0.000 2.475 131 G HA2 -0.174 3.797 3.960 0.018 0.000 0.220 131 G HA3 -0.174 3.797 3.960 0.018 0.000 0.220 131 G C 1.670 176.226 174.900 -0.575 0.000 1.125 131 G CA 1.446 45.981 45.100 -0.941 0.000 0.755 131 G HN 0.497 nan 8.290 nan 0.000 0.565 132 V N 1.283 120.998 119.914 -0.331 0.000 2.379 132 V HA -0.047 4.084 4.120 0.018 0.000 0.245 132 V C 3.291 179.282 176.094 -0.172 0.000 1.044 132 V CA 1.780 63.962 62.300 -0.198 0.000 1.036 132 V CB -0.777 30.996 31.823 -0.083 0.000 0.664 132 V HN 0.465 nan 8.190 nan 0.000 0.453 133 A N -0.099 122.620 122.820 -0.168 0.000 1.940 133 A HA -0.165 4.166 4.320 0.018 0.000 0.219 133 A C 2.117 179.607 177.584 -0.157 0.000 1.176 133 A CA 1.798 53.757 52.037 -0.132 0.000 0.631 133 A CB -0.527 18.405 19.000 -0.112 0.000 0.814 133 A HN 0.533 nan 8.150 nan 0.000 0.446 134 L N -1.566 119.510 121.223 -0.244 0.000 2.554 134 L HA 0.181 4.531 4.340 0.018 0.000 0.226 134 L C 1.729 178.457 176.870 -0.236 0.000 1.137 134 L CA 0.508 55.194 54.840 -0.256 0.000 0.863 134 L CB -0.239 41.588 42.059 -0.388 0.000 0.985 134 L HN 0.599 nan 8.230 nan 0.000 0.451 135 G N -0.260 108.405 108.800 -0.225 0.000 2.143 135 G HA2 -0.347 3.623 3.960 0.018 0.000 0.249 135 G HA3 -0.347 3.623 3.960 0.018 0.000 0.249 135 G C 1.005 175.792 174.900 -0.188 0.000 0.981 135 G CA 0.487 45.491 45.100 -0.161 0.000 0.665 135 G HN 0.429 nan 8.290 nan 0.000 0.528 136 A N -0.908 121.704 122.820 -0.346 0.000 1.970 136 A HA 0.614 4.945 4.320 0.018 0.000 0.216 136 A C 1.199 178.682 177.584 -0.168 0.000 1.170 136 A CA 1.252 53.090 52.037 -0.331 0.000 0.645 136 A CB 0.088 18.576 19.000 -0.852 0.000 0.816 136 A HN 0.751 nan 8.150 nan 0.000 0.447 137 L N -0.631 120.460 121.223 -0.220 0.000 2.341 137 L HA 0.438 4.788 4.340 0.018 0.000 0.267 137 L C -0.018 176.836 176.870 -0.027 0.000 1.009 137 L CA -1.038 53.743 54.840 -0.099 0.000 0.819 137 L CB 1.744 43.664 42.059 -0.233 0.000 1.323 137 L HN 0.160 nan 8.230 nan 0.000 0.425 138 R N 0.038 120.576 120.500 0.064 0.000 2.594 138 R HA 0.074 4.425 4.340 0.018 0.000 0.272 138 R C 1.205 177.601 176.300 0.161 0.000 1.074 138 R CA 0.133 56.281 56.100 0.081 0.000 1.105 138 R CB 0.815 31.158 30.300 0.072 0.000 1.008 138 R HN 0.804 nan 8.270 nan 0.000 0.472 139 S N 1.077 116.843 115.700 0.111 0.000 2.419 139 S HA -0.157 4.324 4.470 0.018 0.000 0.233 139 S C 1.057 175.778 174.600 0.202 0.000 1.016 139 S CA 1.083 59.368 58.200 0.142 0.000 0.974 139 S CB -0.200 63.044 63.200 0.074 0.000 0.786 139 S HN 0.792 nan 8.310 nan 0.000 0.492 140 N N 1.125 119.905 118.700 0.134 0.000 2.546 140 N HA 0.062 4.813 4.740 0.018 0.000 0.286 140 N C -0.304 175.240 175.510 0.057 0.000 1.259 140 N CA -0.859 52.238 53.050 0.077 0.000 0.939 140 N CB -0.752 37.739 38.487 0.007 0.000 1.243 140 N HN 0.628 nan 8.380 nan 0.000 0.511 141 Y N -0.173 120.209 120.300 0.136 0.000 2.457 141 Y HA 0.415 4.976 4.550 0.018 0.000 0.341 141 Y C -0.202 175.789 175.900 0.152 0.000 1.240 141 Y CA -0.829 57.300 58.100 0.048 0.000 1.437 141 Y CB 0.550 39.012 38.460 0.003 0.000 1.328 141 Y HN 0.022 nan 8.280 nan 0.000 0.588 142 E N 2.295 122.558 120.200 0.106 0.000 2.171 142 E HA 0.505 4.866 4.350 0.018 0.000 0.271 142 E C -1.268 175.556 176.600 0.374 0.000 0.916 142 E CA -1.129 55.355 56.400 0.141 0.000 0.774 142 E CB 2.378 32.132 29.700 0.089 0.000 1.128 142 E HN 0.538 nan 8.360 nan 0.000 0.403 143 V N 3.752 123.865 119.914 0.333 0.000 2.481 143 V HA 0.313 4.444 4.120 0.018 0.000 0.286 143 V C 0.069 176.259 176.094 0.160 0.000 1.042 143 V CA -0.557 61.972 62.300 0.382 0.000 0.928 143 V CB 1.124 33.277 31.823 0.551 0.000 0.986 143 V HN 0.533 nan 8.190 nan 0.000 0.462 144 K N 2.398 122.896 120.400 0.163 0.000 2.375 144 K HA 0.588 4.919 4.320 0.018 0.000 0.249 144 K C 0.043 176.743 176.600 0.166 0.000 0.942 144 K CA -0.434 55.873 56.287 0.032 0.000 0.806 144 K CB 2.464 34.869 32.500 -0.158 0.000 1.227 144 K HN 0.837 nan 8.250 nan 0.000 0.430 145 G N -0.113 108.847 108.800 0.267 0.000 2.420 145 G HA2 0.079 4.050 3.960 0.018 0.000 0.284 145 G HA3 0.079 4.050 3.960 0.018 0.000 0.284 145 G C 0.716 175.746 174.900 0.216 0.000 1.177 145 G CA -0.182 45.107 45.100 0.315 0.000 0.841 145 G HN 0.839 nan 8.290 nan 0.000 0.527 146 H N 1.307 120.417 119.070 0.067 0.000 2.387 146 H HA -0.172 4.395 4.556 0.018 0.000 0.299 146 H C 2.557 177.860 175.328 -0.041 0.000 1.099 146 H CA 1.569 57.630 56.048 0.021 0.000 1.315 146 H CB 0.323 30.122 29.762 0.061 0.000 1.380 146 H HN 0.631 nan 8.280 nan 0.000 0.513 147 R N 0.238 120.696 120.500 -0.070 0.000 2.285 147 R HA -0.071 4.280 4.340 0.018 0.000 0.213 147 R C 0.747 176.963 176.300 -0.140 0.000 1.068 147 R CA 1.454 57.426 56.100 -0.213 0.000 1.004 147 R CB 0.032 30.116 30.300 -0.359 0.000 0.873 147 R HN 0.325 nan 8.270 nan 0.000 0.467 148 D N 1.036 121.408 120.400 -0.047 0.000 2.323 148 D HA -0.044 4.607 4.640 0.018 0.000 0.209 148 D C 1.644 177.852 176.300 -0.153 0.000 0.973 148 D CA 1.163 55.135 54.000 -0.047 0.000 0.874 148 D CB 0.767 41.573 40.800 0.010 0.000 0.930 148 D HN 0.362 nan 8.370 nan 0.000 0.521 149 V N -3.666 116.115 119.914 -0.222 0.000 3.451 149 V HA 0.322 4.453 4.120 0.018 0.000 0.288 149 V C 0.256 176.291 176.094 -0.098 0.000 1.502 149 V CA -0.253 61.865 62.300 -0.304 0.000 1.026 149 V CB 0.595 31.832 31.823 -0.978 0.000 0.840 149 V HN -0.166 nan 8.190 nan 0.000 0.437 150 Q N 1.386 121.121 119.800 -0.108 0.000 2.418 150 Q HA 0.454 4.805 4.340 0.018 0.000 0.282 150 Q C -3.098 172.800 176.000 -0.171 0.000 1.044 150 Q CA -1.744 54.000 55.803 -0.097 0.000 0.813 150 Q CB 3.486 32.169 28.738 -0.091 0.000 1.428 150 Q HN 0.162 nan 8.270 nan 0.000 0.402 151 P HA 0.111 nan 4.420 nan 0.000 0.286 151 P C -0.774 176.435 177.300 -0.152 0.000 1.321 151 P CA 0.164 63.194 63.100 -0.116 0.000 0.790 151 P CB 0.879 32.543 31.700 -0.060 0.000 0.897 152 T N 2.044 116.479 114.554 -0.198 0.000 2.827 152 T HA 0.204 4.565 4.350 0.018 0.000 0.328 152 T C 0.620 175.215 174.700 -0.174 0.000 1.598 152 T CA -0.616 61.374 62.100 -0.184 0.000 1.043 152 T CB 0.601 69.281 68.868 -0.313 0.000 1.447 152 T HN 0.088 nan 8.240 nan 0.000 0.491 153 L N 1.701 122.861 121.223 -0.104 0.000 2.395 153 L HA 0.206 4.556 4.340 0.018 0.000 0.218 153 L C 1.658 178.414 176.870 -0.189 0.000 1.130 153 L CA 0.375 55.145 54.840 -0.117 0.000 0.826 153 L CB -0.084 41.957 42.059 -0.030 0.000 0.941 153 L HN 0.691 nan 8.230 nan 0.000 0.451 154 S N 1.161 116.759 115.700 -0.170 0.000 2.552 154 S HA 0.060 4.540 4.470 0.018 0.000 0.289 154 S C -1.525 172.967 174.600 -0.180 0.000 1.304 154 S CA -0.999 57.030 58.200 -0.285 0.000 1.063 154 S CB 0.687 63.985 63.200 0.164 0.000 0.848 154 S HN 0.042 nan 8.310 nan 0.000 0.499 155 P HA 0.290 nan 4.420 nan 0.000 0.261 155 P C 0.349 177.322 177.300 -0.545 0.000 1.352 155 P CA 0.226 63.090 63.100 -0.392 0.000 0.891 155 P CB -0.530 31.120 31.700 -0.083 0.000 1.383 156 G N 0.878 109.430 108.800 -0.413 0.000 2.697 156 G HA2 -0.156 3.815 3.960 0.018 0.000 0.686 156 G HA3 -0.156 3.815 3.960 0.018 0.000 0.686 156 G C -0.051 174.835 174.900 -0.025 0.000 1.179 156 G CA -0.459 44.578 45.100 -0.106 0.000 0.765 156 G HN -0.074 nan 8.290 nan 0.000 0.649 157 D N 0.525 120.924 120.400 -0.002 0.000 2.106 157 D HA -0.121 4.530 4.640 0.018 0.000 0.191 157 D C 2.628 178.943 176.300 0.025 0.000 0.997 157 D CA 1.491 55.500 54.000 0.015 0.000 0.834 157 D CB 0.045 40.846 40.800 0.001 0.000 0.956 157 D HN 0.423 nan 8.370 nan 0.000 0.448 158 R N 0.109 120.616 120.500 0.012 0.000 2.073 158 R HA -0.080 4.271 4.340 0.018 0.000 0.234 158 R C 2.282 178.518 176.300 -0.107 0.000 1.134 158 R CA 0.362 56.445 56.100 -0.029 0.000 0.952 158 R CB -1.226 29.072 30.300 -0.004 0.000 0.850 158 R HN 0.244 nan 8.270 nan 0.000 0.433 159 L N 0.373 121.520 121.223 -0.126 0.000 2.046 159 L HA -0.176 4.175 4.340 0.018 0.000 0.208 159 L C 2.190 178.876 176.870 -0.306 0.000 1.077 159 L CA 1.645 56.293 54.840 -0.320 0.000 0.747 159 L CB -1.064 40.751 42.059 -0.407 0.000 0.896 159 L HN 0.129 nan 8.230 nan 0.000 0.432 160 Y N 0.625 120.751 120.300 -0.289 0.000 2.181 160 Y HA -0.257 4.303 4.550 0.017 0.000 0.288 160 Y C 2.607 178.307 175.900 -0.333 0.000 1.146 160 Y CA 2.191 60.118 58.100 -0.288 0.000 1.164 160 Y CB -0.217 38.127 38.460 -0.193 0.000 0.982 160 Y HN 0.406 nan 8.280 nan 0.000 0.515 161 E N 0.022 120.103 120.200 -0.199 0.000 2.070 161 E HA -0.250 4.111 4.350 0.018 0.000 0.197 161 E C 2.140 178.500 176.600 -0.401 0.000 1.004 161 E CA 2.046 58.286 56.400 -0.266 0.000 0.805 161 E CB -0.329 29.293 29.700 -0.130 0.000 0.744 161 E HN 0.585 nan 8.360 nan 0.000 0.451 162 I N 1.015 121.347 120.570 -0.397 0.000 2.202 162 I HA -0.253 3.928 4.170 0.018 0.000 0.242 162 I C 2.496 178.142 176.117 -0.785 0.000 1.091 162 I CA 0.976 62.013 61.300 -0.440 0.000 1.368 162 I CB -0.419 37.372 38.000 -0.349 0.000 1.058 162 I HN 0.262 nan 8.210 nan 0.000 0.410 163 I N -1.246 118.668 120.570 -1.094 0.000 2.614 163 I HA -0.225 3.956 4.170 0.018 0.000 0.258 163 I C 2.177 177.659 176.117 -1.060 0.000 1.189 163 I CA 1.282 61.659 61.300 -1.538 0.000 1.462 163 I CB -0.629 36.634 38.000 -1.228 0.000 1.092 163 I HN 0.273 nan 8.210 nan 0.000 0.442 164 Q N 1.377 120.473 119.800 -1.174 0.000 2.291 164 Q HA -0.132 4.219 4.340 0.018 0.000 0.205 164 Q C 2.116 177.761 176.000 -0.592 0.000 0.970 164 Q CA 2.004 56.968 55.803 -1.398 0.000 0.876 164 Q CB -0.184 27.872 28.738 -1.137 0.000 0.935 164 Q HN 0.791 nan 8.270 nan 0.000 0.455 165 T N -2.915 111.423 114.554 -0.359 0.000 3.148 165 T HA -0.024 4.337 4.350 0.018 0.000 0.253 165 T C 0.017 174.818 174.700 0.169 0.000 1.134 165 T CA -0.402 61.654 62.100 -0.074 0.000 1.051 165 T CB -0.017 68.830 68.868 -0.034 0.000 0.959 165 T HN 0.071 nan 8.240 nan 0.000 0.525 166 W N 2.197 123.457 121.300 -0.067 0.000 2.272 166 W HA 0.587 5.256 4.660 0.014 0.000 0.318 166 W C 1.818 178.387 176.519 0.084 0.000 1.255 166 W CA -1.803 55.567 57.345 0.041 0.000 1.200 166 W CB 0.880 30.401 29.460 0.101 0.000 1.170 166 W HN 0.128 nan 8.180 nan 0.000 0.549 167 S N 2.250 118.096 115.700 0.243 0.000 2.390 167 S HA -0.328 4.152 4.470 0.018 0.000 0.234 167 S C 1.361 175.947 174.600 -0.025 0.000 1.063 167 S CA 2.213 60.457 58.200 0.074 0.000 1.108 167 S CB -0.346 62.876 63.200 0.037 0.000 0.975 167 S HN 0.555 nan 8.310 nan 0.000 0.442 168 H N -1.285 117.810 119.070 0.042 0.000 2.533 168 H HA 0.271 4.838 4.556 0.018 0.000 0.271 168 H C -0.210 175.164 175.328 0.077 0.000 1.000 168 H CA 0.109 56.105 56.048 -0.087 0.000 1.149 168 H CB -0.296 29.181 29.762 -0.475 0.000 1.375 168 H HN 0.508 nan 8.280 nan 0.000 0.582 169 Y N 1.776 122.178 120.300 0.170 0.000 2.402 169 Y HA 0.231 4.791 4.550 0.018 0.000 0.333 169 Y C 0.172 176.110 175.900 0.064 0.000 1.076 169 Y CA -0.532 57.645 58.100 0.130 0.000 1.299 169 Y CB 0.266 38.773 38.460 0.078 0.000 1.197 169 Y HN 0.020 nan 8.280 nan 0.000 0.517 170 R N 5.393 125.555 120.500 -0.564 0.000 2.510 170 R HA 0.684 5.035 4.340 0.018 0.000 0.294 170 R C -1.168 174.812 176.300 -0.533 0.000 1.056 170 R CA -0.498 55.386 56.100 -0.360 0.000 0.918 170 R CB 0.796 31.036 30.300 -0.099 0.000 1.187 170 R HN 0.831 nan 8.270 nan 0.000 0.437 171 A N 0.000 122.561 122.820 -0.431 0.000 2.254 171 A HA 0.000 4.331 4.320 0.018 0.000 0.244 171 A CA 0.000 51.902 52.037 -0.225 0.000 0.836 171 A CB 0.000 19.032 19.000 0.053 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486