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 3qj1_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 0.000 176.590 176.600 -0.017 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 D N 2.898 123.285 120.400 -0.021 0.000 2.530 2 D HA 0.603 5.242 4.640 -0.001 0.000 0.282 2 D C -2.114 174.177 176.300 -0.015 0.000 1.204 2 D CA -1.409 52.580 54.000 -0.018 0.000 1.093 2 D CB 1.176 41.962 40.800 -0.022 0.000 1.154 2 D HN 0.398 nan 8.370 nan 0.000 0.593 3 P HA 0.406 nan 4.420 nan 0.000 0.291 3 P C -2.686 174.606 177.300 -0.015 0.000 1.523 3 P CA -1.044 62.049 63.100 -0.012 0.000 1.206 3 P CB 1.939 33.636 31.700 -0.006 0.000 1.060 4 P HA 0.422 nan 4.420 nan 0.000 0.241 4 P C -0.388 176.903 177.300 -0.016 0.000 1.696 4 P CA -0.447 62.641 63.100 -0.021 0.000 1.175 4 P CB 0.691 32.370 31.700 -0.033 0.000 1.551 5 A N 3.009 125.828 122.820 -0.002 0.000 1.513 5 A HA -0.136 4.184 4.320 -0.001 0.000 0.215 5 A C 0.928 178.510 177.584 -0.004 0.000 1.177 5 A CA 0.904 52.942 52.037 0.002 0.000 0.766 5 A CB -2.087 16.912 19.000 -0.002 0.000 1.132 5 A HN 0.865 nan 8.150 nan 0.000 0.213 6 c N -0.272 118.332 118.600 0.007 0.000 3.957 6 c HA 0.480 5.049 4.570 -0.001 0.000 0.334 6 c C 1.068 175.166 174.090 0.013 0.000 2.788 6 c CA -0.104 56.224 56.329 -0.001 0.000 1.526 6 c CB -0.503 41.998 42.510 -0.015 0.000 2.975 6 c HN 2.061 nan 8.230 nan 0.000 0.374 7 G N 1.460 110.281 108.800 0.034 0.000 3.316 7 G HA2 0.379 4.338 3.960 -0.001 0.000 0.255 7 G HA3 0.379 4.338 3.960 -0.001 0.000 0.255 7 G C 0.400 175.311 174.900 0.018 0.000 0.880 7 G CA 0.189 45.320 45.100 0.051 0.000 1.956 7 G HN 0.502 nan 8.290 nan 0.000 0.634 8 S N 0.888 116.580 115.700 -0.013 0.000 3.324 8 S HA 0.280 4.749 4.470 -0.001 0.000 0.229 8 S C 0.590 175.151 174.600 -0.065 0.000 1.417 8 S CA -0.235 57.944 58.200 -0.034 0.000 1.211 8 S CB -0.445 62.730 63.200 -0.041 0.000 1.157 8 S HN 0.449 nan 8.310 nan 0.000 0.491 9 I N 0.993 121.539 120.570 -0.040 0.000 2.392 9 I HA 0.316 4.486 4.170 -0.001 0.000 0.295 9 I C -0.075 176.012 176.117 -0.050 0.000 0.985 9 I CA -1.016 60.251 61.300 -0.056 0.000 1.221 9 I CB 1.666 39.688 38.000 0.037 0.000 1.366 9 I HN -0.094 nan 8.210 nan 0.000 0.467 10 V N 7.505 127.330 119.914 -0.148 0.000 2.405 10 V HA 0.155 4.274 4.120 -0.001 0.000 0.264 10 V C -2.064 174.145 176.094 0.192 0.000 1.048 10 V CA -1.434 60.832 62.300 -0.056 0.000 0.966 10 V CB 0.037 31.683 31.823 -0.295 0.000 1.015 10 V HN 0.575 nan 8.190 nan 0.000 0.477 11 P HA 0.187 nan 4.420 nan 0.000 0.270 11 P C 0.863 178.284 177.300 0.203 0.000 1.223 11 P CA -0.219 62.990 63.100 0.182 0.000 0.785 11 P CB 0.668 32.417 31.700 0.082 0.000 0.923 12 R N 1.303 121.837 120.500 0.056 0.000 2.112 12 R HA -0.217 4.123 4.340 -0.001 0.000 0.242 12 R C 2.197 178.122 176.300 -0.626 0.000 1.137 12 R CA 1.757 57.575 56.100 -0.469 0.000 0.944 12 R CB -0.453 29.660 30.300 -0.312 0.000 0.857 12 R HN 0.457 nan 8.270 nan 0.000 0.435 13 R N 0.435 120.775 120.500 -0.267 0.000 2.117 13 R HA -0.205 4.135 4.340 -0.001 0.000 0.243 13 R C 2.274 178.503 176.300 -0.118 0.000 1.143 13 R CA 1.681 57.669 56.100 -0.188 0.000 0.968 13 R CB -0.198 30.047 30.300 -0.090 0.000 0.863 13 R HN 0.402 nan 8.270 nan 0.000 0.444 14 E N 0.128 120.317 120.200 -0.019 0.000 2.047 14 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 14 E C 1.371 178.084 176.600 0.189 0.000 0.987 14 E CA 1.218 57.676 56.400 0.096 0.000 0.799 14 E CB -0.074 29.719 29.700 0.156 0.000 0.752 14 E HN 0.512 nan 8.360 nan 0.000 0.449 15 W N 1.013 122.387 121.300 0.123 0.000 3.438 15 W HA 0.270 4.930 4.660 -0.000 0.000 0.322 15 W C -0.727 175.830 176.519 0.063 0.000 1.261 15 W CA -0.275 57.148 57.345 0.130 0.000 1.788 15 W CB -0.778 28.807 29.460 0.208 0.000 1.065 15 W HN -0.094 nan 8.180 nan 0.000 0.715 16 R N 1.097 121.517 120.500 -0.134 0.000 2.709 16 R HA -0.073 4.266 4.340 -0.001 0.000 0.275 16 R C 0.108 176.190 176.300 -0.362 0.000 0.947 16 R CA 0.809 56.783 56.100 -0.211 0.000 0.784 16 R CB -1.701 28.565 30.300 -0.056 0.000 2.000 16 R HN 0.293 nan 8.270 nan 0.000 0.517 17 A N 2.901 125.306 122.820 -0.692 0.000 2.281 17 A HA 0.722 5.042 4.320 -0.001 0.000 0.329 17 A C 0.428 177.805 177.584 -0.346 0.000 1.122 17 A CA -0.820 50.785 52.037 -0.721 0.000 0.850 17 A CB 0.789 18.919 19.000 -1.451 0.000 1.207 17 A HN 0.394 nan 8.150 nan 0.000 0.495 18 L N 0.795 121.898 121.223 -0.201 0.000 2.464 18 L HA 0.410 4.750 4.340 -0.001 0.000 0.264 18 L C 1.036 177.840 176.870 -0.110 0.000 1.199 18 L CA -0.386 54.391 54.840 -0.105 0.000 0.818 18 L CB 0.625 42.662 42.059 -0.037 0.000 1.102 18 L HN 0.803 nan 8.230 nan 0.000 0.473 19 A N 1.648 124.423 122.820 -0.074 0.000 2.388 19 A HA 0.285 4.605 4.320 -0.001 0.000 0.257 19 A C 0.228 177.792 177.584 -0.032 0.000 1.095 19 A CA -0.166 51.833 52.037 -0.063 0.000 0.791 19 A CB 0.660 19.631 19.000 -0.048 0.000 1.029 19 A HN 0.655 nan 8.150 nan 0.000 0.489 20 S N 0.774 116.458 115.700 -0.026 0.000 2.549 20 S HA 0.141 4.610 4.470 -0.001 0.000 0.279 20 S C 0.607 175.204 174.600 -0.005 0.000 1.321 20 S CA -0.126 58.072 58.200 -0.004 0.000 1.054 20 S CB 0.271 63.469 63.200 -0.003 0.000 0.899 20 S HN 0.675 nan 8.310 nan 0.000 0.497 21 E N 2.052 122.253 120.200 0.003 0.000 2.498 21 E HA 0.141 4.491 4.350 -0.001 0.000 0.203 21 E C -0.264 176.330 176.600 -0.010 0.000 1.013 21 E CA -0.250 56.149 56.400 -0.002 0.000 0.927 21 E CB 0.328 30.031 29.700 0.006 0.000 1.012 21 E HN 0.607 nan 8.360 nan 0.000 0.482 22 c N 1.266 119.858 118.600 -0.014 0.000 2.601 22 c HA 0.278 4.848 4.570 -0.001 0.000 0.409 22 c C 1.484 175.560 174.090 -0.023 0.000 1.293 22 c CA -0.486 55.826 56.329 -0.028 0.000 2.101 22 c CB 0.285 42.774 42.510 -0.036 0.000 2.639 22 c HN 0.390 nan 8.230 nan 0.000 0.592 23 R N 0.078 120.562 120.500 -0.027 0.000 2.556 23 R HA 0.130 4.470 4.340 -0.001 0.000 0.276 23 R C -0.123 176.166 176.300 -0.017 0.000 0.931 23 R CA -0.174 55.916 56.100 -0.018 0.000 1.061 23 R CB -0.080 30.211 30.300 -0.016 0.000 1.432 23 R HN 0.678 nan 8.270 nan 0.000 0.547 24 E N 2.443 122.626 120.200 -0.029 0.000 2.366 24 E HA 0.088 4.437 4.350 -0.001 0.000 0.266 24 E C -0.077 176.517 176.600 -0.010 0.000 1.015 24 E CA 0.385 56.770 56.400 -0.026 0.000 0.906 24 E CB 0.918 30.590 29.700 -0.046 0.000 0.979 24 E HN -0.020 nan 8.360 nan 0.000 0.443 25 R N 2.204 122.706 120.500 0.003 0.000 2.540 25 R HA 0.469 4.808 4.340 -0.001 0.000 0.287 25 R C -0.122 176.198 176.300 0.033 0.000 0.980 25 R CA -0.769 55.344 56.100 0.022 0.000 0.966 25 R CB 1.133 31.448 30.300 0.026 0.000 1.106 25 R HN 0.310 nan 8.270 nan 0.000 0.480 26 L N 1.818 123.077 121.223 0.059 0.000 2.312 26 L HA 0.312 4.651 4.340 -0.001 0.000 0.281 26 L C 0.429 177.343 176.870 0.073 0.000 1.070 26 L CA -0.585 54.303 54.840 0.079 0.000 0.805 26 L CB 1.633 43.766 42.059 0.124 0.000 1.174 26 L HN 0.714 nan 8.230 nan 0.000 0.434 27 T N 0.462 115.055 114.554 0.065 0.000 2.832 27 T HA 0.447 4.797 4.350 -0.001 0.000 0.296 27 T C -0.118 174.619 174.700 0.061 0.000 0.968 27 T CA -0.892 61.239 62.100 0.052 0.000 1.107 27 T CB 0.851 69.744 68.868 0.041 0.000 0.916 27 T HN 0.694 nan 8.240 nan 0.000 0.517 28 R N 2.475 123.002 120.500 0.046 0.000 2.604 28 R HA 0.695 5.034 4.340 -0.001 0.000 0.287 28 R C -2.459 173.849 176.300 0.012 0.000 0.970 28 R CA -1.816 54.302 56.100 0.031 0.000 0.946 28 R CB 0.323 30.632 30.300 0.014 0.000 1.127 28 R HN 0.457 nan 8.270 nan 0.000 0.473 29 P HA 0.079 nan 4.420 nan 0.000 0.276 29 P C -0.534 176.789 177.300 0.037 0.000 1.230 29 P CA -0.478 62.620 63.100 -0.004 0.000 0.776 29 P CB 1.178 32.867 31.700 -0.019 0.000 0.888 30 V N 4.479 124.428 119.914 0.059 0.000 2.583 30 V HA 0.171 4.290 4.120 -0.001 0.000 0.287 30 V C 2.110 178.278 176.094 0.123 0.000 1.051 30 V CA -0.195 62.182 62.300 0.128 0.000 1.010 30 V CB 0.950 32.886 31.823 0.187 0.000 0.988 30 V HN 0.651 nan 8.190 nan 0.000 0.478 31 R N 2.415 123.004 120.500 0.149 0.000 2.127 31 R HA 0.095 4.434 4.340 -0.001 0.000 0.217 31 R C -0.276 175.973 176.300 -0.084 0.000 1.074 31 R CA 0.693 56.789 56.100 -0.006 0.000 0.991 31 R CB 0.235 30.454 30.300 -0.134 0.000 0.895 31 R HN 0.713 nan 8.270 nan 0.000 0.450 32 Y N -1.149 119.320 120.300 0.282 0.000 2.549 32 Y HA 0.501 5.050 4.550 -0.001 0.000 0.339 32 Y C -0.535 175.545 175.900 0.300 0.000 1.053 32 Y CA -1.222 57.070 58.100 0.320 0.000 1.105 32 Y CB 2.165 40.869 38.460 0.405 0.000 1.258 32 Y HN -0.378 nan 8.280 nan 0.000 0.478 33 V N 2.601 122.786 119.914 0.452 0.000 2.577 33 V HA 0.423 4.543 4.120 -0.001 0.000 0.303 33 V C -1.057 175.193 176.094 0.260 0.000 1.042 33 V CA -0.894 61.607 62.300 0.334 0.000 0.872 33 V CB 1.791 33.812 31.823 0.329 0.000 0.998 33 V HN 0.529 nan 8.190 nan 0.000 0.423 34 V N 5.497 125.517 119.914 0.176 0.000 2.334 34 V HA 0.408 4.528 4.120 -0.001 0.000 0.281 34 V C -0.080 176.061 176.094 0.078 0.000 1.016 34 V CA -0.678 61.686 62.300 0.106 0.000 0.832 34 V CB 1.684 33.567 31.823 0.101 0.000 0.999 34 V HN 0.604 nan 8.190 nan 0.000 0.439 35 V N 5.084 125.077 119.914 0.132 0.000 2.385 35 V HA 0.541 4.661 4.120 -0.001 0.000 0.269 35 V C 0.500 176.693 176.094 0.166 0.000 1.043 35 V CA -0.030 62.366 62.300 0.160 0.000 0.906 35 V CB 1.122 33.039 31.823 0.157 0.000 0.995 35 V HN 1.028 nan 8.190 nan 0.000 0.467 36 S N 3.712 119.506 115.700 0.156 0.000 2.634 36 S HA 0.753 5.223 4.470 -0.001 0.000 0.296 36 S C -0.801 173.991 174.600 0.320 0.000 1.104 36 S CA -0.872 57.477 58.200 0.249 0.000 0.920 36 S CB 2.220 65.463 63.200 0.071 0.000 1.111 36 S HN 0.921 nan 8.310 nan 0.000 0.493 37 H N -1.069 118.137 119.070 0.226 0.000 2.670 37 H HA 0.516 5.072 4.556 -0.001 0.000 0.361 37 H C 0.769 176.218 175.328 0.201 0.000 1.169 37 H CA -0.131 56.069 56.048 0.252 0.000 1.198 37 H CB 0.859 30.837 29.762 0.360 0.000 1.700 37 H HN 0.755 nan 8.280 nan 0.000 0.542 38 T N -1.804 112.788 114.554 0.064 0.000 2.995 38 T HA 0.150 4.500 4.350 -0.001 0.000 0.269 38 T C 1.469 176.080 174.700 -0.148 0.000 1.091 38 T CA 1.198 63.307 62.100 0.015 0.000 1.128 38 T CB -0.488 68.420 68.868 0.066 0.000 0.891 38 T HN 1.229 nan 8.240 nan 0.000 0.492 39 A N 0.191 122.772 122.820 -0.398 0.000 3.396 39 A HA -0.029 4.290 4.320 -0.001 0.000 0.267 39 A C 1.182 178.697 177.584 -0.115 0.000 1.139 39 A CA 1.322 53.127 52.037 -0.388 0.000 1.115 39 A CB -2.391 16.378 19.000 -0.385 0.000 1.133 39 A HN 1.217 nan 8.150 nan 0.000 0.920 40 G N -0.331 108.429 108.800 -0.067 0.000 2.509 40 G HA2 0.592 4.551 3.960 -0.001 0.000 0.269 40 G HA3 0.592 4.551 3.960 -0.001 0.000 0.269 40 G C 0.487 175.361 174.900 -0.044 0.000 1.416 40 G CA 0.689 45.758 45.100 -0.051 0.000 1.052 40 G HN 1.833 nan 8.290 nan 0.000 0.542 41 S N -1.471 114.190 115.700 -0.065 0.000 2.614 41 S HA 0.438 4.908 4.470 -0.001 0.000 0.265 41 S C -0.128 174.435 174.600 -0.062 0.000 1.303 41 S CA -0.446 57.685 58.200 -0.114 0.000 1.000 41 S CB 0.709 63.814 63.200 -0.158 0.000 0.935 41 S HN 0.923 nan 8.310 nan 0.000 0.551 42 H N -1.804 117.242 119.070 -0.040 0.000 2.502 42 H HA 0.708 5.263 4.556 -0.001 0.000 0.338 42 H C 0.025 175.355 175.328 0.004 0.000 1.155 42 H CA -1.170 54.875 56.048 -0.005 0.000 1.237 42 H CB 0.595 30.363 29.762 0.010 0.000 1.534 42 H HN 0.922 nan 8.280 nan 0.000 0.523 43 c N 1.991 120.674 118.600 0.138 0.000 2.493 43 c HA 0.555 5.124 4.570 -0.001 0.000 0.326 43 c C -0.042 174.125 174.090 0.129 0.000 1.200 43 c CA -0.669 55.705 56.329 0.076 0.000 1.739 43 c CB 1.419 43.934 42.510 0.008 0.000 2.300 43 c HN 1.048 nan 8.230 nan 0.000 0.500 44 D N 0.760 121.226 120.400 0.109 0.000 2.620 44 D HA 0.211 4.850 4.640 -0.001 0.000 0.260 44 D C 0.110 176.463 176.300 0.088 0.000 1.367 44 D CA 0.202 54.269 54.000 0.111 0.000 0.805 44 D CB 0.016 40.888 40.800 0.119 0.000 1.096 44 D HN 0.912 nan 8.370 nan 0.000 0.488 45 T N -4.062 110.541 114.554 0.082 0.000 2.923 45 T HA 0.435 4.785 4.350 -0.001 0.000 0.311 45 T C -2.607 172.155 174.700 0.104 0.000 1.183 45 T CA -1.591 60.558 62.100 0.081 0.000 1.020 45 T CB 2.599 71.503 68.868 0.062 0.000 1.165 45 T HN -0.432 nan 8.240 nan 0.000 0.482 46 P HA -0.045 nan 4.420 nan 0.000 0.217 46 P C 1.559 178.950 177.300 0.153 0.000 1.148 46 P CA 1.538 64.743 63.100 0.174 0.000 0.828 46 P CB -0.082 31.694 31.700 0.127 0.000 0.783 47 A N -0.372 122.506 122.820 0.098 0.000 1.897 47 A HA -0.136 4.184 4.320 -0.001 0.000 0.215 47 A C 2.332 179.948 177.584 0.053 0.000 1.181 47 A CA 2.079 54.162 52.037 0.076 0.000 0.620 47 A CB -1.347 17.687 19.000 0.056 0.000 0.821 47 A HN 0.328 nan 8.150 nan 0.000 0.443 48 S N -1.104 114.618 115.700 0.037 0.000 2.371 48 S HA -0.138 4.332 4.470 -0.001 0.000 0.221 48 S C 1.868 176.445 174.600 -0.038 0.000 1.036 48 S CA 1.139 59.342 58.200 0.005 0.000 0.965 48 S CB -1.209 61.994 63.200 0.005 0.000 0.845 48 S HN 0.513 nan 8.310 nan 0.000 0.475 49 c N 2.322 120.897 118.600 -0.041 0.000 2.409 49 c HA 0.173 4.742 4.570 -0.001 0.000 0.284 49 c C 3.117 176.946 174.090 -0.435 0.000 1.354 49 c CA 0.649 56.857 56.329 -0.202 0.000 1.787 49 c CB -1.886 40.589 42.510 -0.058 0.000 1.900 49 c HN 0.763 nan 8.230 nan 0.000 0.520 50 A N -0.362 122.380 122.820 -0.130 0.000 1.898 50 A HA -0.138 4.181 4.320 -0.001 0.000 0.214 50 A C 2.085 179.670 177.584 0.001 0.000 1.183 50 A CA 1.562 53.593 52.037 -0.011 0.000 0.622 50 A CB -0.572 18.540 19.000 0.186 0.000 0.824 50 A HN 0.506 nan 8.150 nan 0.000 0.444 51 Q N -0.417 119.380 119.800 -0.005 0.000 2.030 51 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 51 Q C 2.254 178.234 176.000 -0.034 0.000 0.986 51 Q CA 2.097 57.904 55.803 0.007 0.000 0.843 51 Q CB -0.391 28.346 28.738 -0.002 0.000 0.904 51 Q HN 0.551 nan 8.270 nan 0.000 0.420 52 Q N -0.242 119.496 119.800 -0.102 0.000 2.082 52 Q HA -0.240 4.099 4.340 -0.001 0.000 0.211 52 Q C 2.015 177.913 176.000 -0.170 0.000 1.002 52 Q CA 2.094 57.817 55.803 -0.133 0.000 0.868 52 Q CB -0.914 27.722 28.738 -0.170 0.000 0.931 52 Q HN 0.523 nan 8.270 nan 0.000 0.414 53 A N 0.626 123.248 122.820 -0.330 0.000 1.908 53 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 53 A C 2.107 179.689 177.584 -0.003 0.000 1.181 53 A CA 1.943 53.702 52.037 -0.465 0.000 0.627 53 A CB -0.615 17.735 19.000 -1.083 0.000 0.818 53 A HN 0.484 nan 8.150 nan 0.000 0.445 54 Q N -0.353 119.582 119.800 0.224 0.000 2.061 54 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 54 Q C 1.956 178.046 176.000 0.150 0.000 0.984 54 Q CA 1.643 57.622 55.803 0.292 0.000 0.846 54 Q CB -0.223 28.626 28.738 0.186 0.000 0.902 54 Q HN 0.690 nan 8.270 nan 0.000 0.421 55 N N -0.120 118.620 118.700 0.066 0.000 2.084 55 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 55 N C 1.900 177.438 175.510 0.047 0.000 1.030 55 N CA 1.206 54.280 53.050 0.041 0.000 0.849 55 N CB -0.603 37.885 38.487 0.002 0.000 1.012 55 N HN 0.048 nan 8.380 nan 0.000 0.423 56 V N 1.815 121.730 119.914 0.002 0.000 2.255 56 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 56 V C 2.621 178.630 176.094 -0.142 0.000 1.051 56 V CA 1.782 64.059 62.300 -0.038 0.000 1.018 56 V CB -0.744 31.039 31.823 -0.066 0.000 0.641 56 V HN 0.396 nan 8.190 nan 0.000 0.445 57 Q N -0.226 119.551 119.800 -0.038 0.000 2.152 57 Q HA -0.276 4.063 4.340 -0.001 0.000 0.206 57 Q C 2.450 178.486 176.000 0.062 0.000 0.985 57 Q CA 2.278 58.102 55.803 0.035 0.000 0.863 57 Q CB -0.243 28.665 28.738 0.285 0.000 0.904 57 Q HN 0.649 nan 8.270 nan 0.000 0.422 58 S N -0.522 115.232 115.700 0.090 0.000 2.368 58 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 58 S C 1.814 176.500 174.600 0.143 0.000 1.030 58 S CA 1.152 59.412 58.200 0.101 0.000 0.999 58 S CB -0.575 62.678 63.200 0.089 0.000 0.844 58 S HN 0.685 nan 8.310 nan 0.000 0.459 59 Y N 1.685 121.992 120.300 0.012 0.000 2.333 59 Y HA -0.047 4.502 4.550 -0.001 0.000 0.290 59 Y C 1.965 177.903 175.900 0.065 0.000 1.144 59 Y CA 1.908 60.029 58.100 0.035 0.000 1.228 59 Y CB -0.918 37.577 38.460 0.058 0.000 0.985 59 Y HN 0.573 nan 8.280 nan 0.000 0.542 60 H N -2.022 116.898 119.070 -0.249 0.000 2.415 60 H HA -0.004 4.551 4.556 -0.001 0.000 0.297 60 H C 2.108 177.322 175.328 -0.190 0.000 1.048 60 H CA 1.168 56.958 56.048 -0.431 0.000 1.365 60 H CB 0.315 29.976 29.762 -0.168 0.000 1.421 60 H HN 0.236 nan 8.280 nan 0.000 0.533 61 V N 0.775 120.749 119.914 0.100 0.000 2.599 61 V HA -0.083 4.036 4.120 -0.001 0.000 0.245 61 V C 2.308 178.430 176.094 0.046 0.000 1.046 61 V CA 0.982 63.340 62.300 0.097 0.000 1.065 61 V CB -0.093 31.789 31.823 0.099 0.000 0.703 61 V HN 0.292 nan 8.190 nan 0.000 0.464 62 R N 1.079 121.603 120.500 0.040 0.000 2.052 62 R HA 0.034 4.373 4.340 -0.001 0.000 0.224 62 R C 2.046 178.355 176.300 0.015 0.000 1.149 62 R CA 1.330 57.450 56.100 0.034 0.000 0.962 62 R CB -0.708 29.622 30.300 0.051 0.000 0.856 62 R HN 0.532 nan 8.270 nan 0.000 0.433 63 N N 0.776 119.487 118.700 0.019 0.000 2.333 63 N HA -0.014 4.725 4.740 -0.001 0.000 0.178 63 N C 1.863 177.305 175.510 -0.112 0.000 1.018 63 N CA 0.772 53.826 53.050 0.008 0.000 0.882 63 N CB 0.065 38.640 38.487 0.146 0.000 0.984 63 N HN 0.190 nan 8.380 nan 0.000 0.434 64 L N -0.541 120.516 121.223 -0.276 0.000 2.513 64 L HA 0.263 4.602 4.340 -0.001 0.000 0.222 64 L C 1.075 177.826 176.870 -0.197 0.000 1.096 64 L CA 0.272 54.847 54.840 -0.441 0.000 0.857 64 L CB -0.209 41.182 42.059 -1.114 0.000 1.026 64 L HN 0.171 nan 8.230 nan 0.000 0.469 65 G N -0.487 108.274 108.800 -0.064 0.000 2.168 65 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.257 65 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.257 65 G C -0.146 174.882 174.900 0.214 0.000 0.997 65 G CA -0.229 44.910 45.100 0.065 0.000 0.708 65 G HN 0.156 nan 8.290 nan 0.000 0.520 66 W N -0.317 120.952 121.300 -0.052 0.000 2.137 66 W HA 0.430 5.089 4.660 -0.001 0.000 0.344 66 W C 2.184 178.689 176.519 -0.024 0.000 1.286 66 W CA -0.973 56.340 57.345 -0.052 0.000 1.240 66 W CB -0.187 29.227 29.460 -0.078 0.000 1.141 66 W HN 0.579 nan 8.180 nan 0.000 0.579 67 c N -0.751 117.921 118.600 0.120 0.000 2.403 67 c HA -0.120 4.450 4.570 -0.001 0.000 0.277 67 c C 0.479 174.619 174.090 0.082 0.000 1.248 67 c CA 1.479 57.838 56.329 0.051 0.000 1.762 67 c CB -1.154 41.343 42.510 -0.021 0.000 2.014 67 c HN 0.644 nan 8.230 nan 0.000 0.486 68 D N -2.635 117.846 120.400 0.134 0.000 2.783 68 D HA 0.223 4.863 4.640 -0.001 0.000 0.253 68 D C -0.928 175.503 176.300 0.219 0.000 1.206 68 D CA -0.237 53.848 54.000 0.141 0.000 0.740 68 D CB 1.045 41.891 40.800 0.077 0.000 1.313 68 D HN 0.261 nan 8.370 nan 0.000 0.427 69 V N 2.600 122.634 119.914 0.200 0.000 2.839 69 V HA 0.174 4.294 4.120 -0.001 0.000 0.296 69 V C 1.769 177.981 176.094 0.197 0.000 1.239 69 V CA 1.950 64.348 62.300 0.164 0.000 1.349 69 V CB 0.659 32.534 31.823 0.086 0.000 0.852 69 V HN 0.759 nan 8.190 nan 0.000 0.504 70 G N 5.689 114.701 108.800 0.353 0.000 2.442 70 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 70 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 70 G C 0.322 175.136 174.900 -0.144 0.000 1.141 70 G CA 1.030 46.147 45.100 0.028 0.000 0.763 70 G HN 0.748 nan 8.290 nan 0.000 0.554 71 Y N -0.399 120.056 120.300 0.257 0.000 2.334 71 Y HA 0.344 4.893 4.550 -0.001 0.000 0.325 71 Y C 1.533 177.429 175.900 -0.006 0.000 1.308 71 Y CA -1.041 57.132 58.100 0.121 0.000 1.389 71 Y CB 0.497 38.984 38.460 0.044 0.000 1.328 71 Y HN -0.126 nan 8.280 nan 0.000 0.532 72 N N -0.293 118.441 118.700 0.057 0.000 2.409 72 N HA 0.109 4.849 4.740 -0.001 0.000 0.174 72 N C -0.996 174.027 175.510 -0.812 0.000 1.037 72 N CA 0.820 53.681 53.050 -0.315 0.000 0.898 72 N CB 0.427 38.791 38.487 -0.205 0.000 1.010 72 N HN 0.380 nan 8.380 nan 0.000 0.445 73 F N -0.133 119.762 119.950 -0.092 0.000 2.668 73 F HA 0.468 4.995 4.527 -0.001 0.000 0.309 73 F C -1.149 174.561 175.800 -0.149 0.000 1.117 73 F CA -0.883 57.017 58.000 -0.167 0.000 0.951 73 F CB 1.338 40.153 39.000 -0.310 0.000 1.323 73 F HN -0.343 nan 8.300 nan 0.000 0.451 74 L N 3.469 124.707 121.223 0.026 0.000 2.408 74 L HA 0.589 4.929 4.340 -0.001 0.000 0.268 74 L C -1.072 175.732 176.870 -0.110 0.000 0.986 74 L CA -0.474 54.299 54.840 -0.112 0.000 0.820 74 L CB 1.830 43.800 42.059 -0.149 0.000 1.303 74 L HN 0.296 nan 8.230 nan 0.000 0.411 75 I N 1.437 121.833 120.570 -0.291 0.000 2.428 75 I HA 0.660 4.829 4.170 -0.001 0.000 0.296 75 I C 0.747 176.804 176.117 -0.100 0.000 0.985 75 I CA -0.215 60.896 61.300 -0.314 0.000 1.260 75 I CB 1.389 38.880 38.000 -0.848 0.000 1.389 75 I HN 0.671 nan 8.210 nan 0.000 0.484 76 G N 3.389 112.219 108.800 0.051 0.000 2.644 76 G HA2 0.464 4.423 3.960 -0.001 0.000 0.307 76 G HA3 0.464 4.423 3.960 -0.001 0.000 0.307 76 G C 0.167 175.147 174.900 0.134 0.000 1.250 76 G CA -0.319 44.857 45.100 0.127 0.000 0.996 76 G HN 0.657 nan 8.290 nan 0.000 0.489 77 E N -0.176 120.119 120.200 0.158 0.000 2.489 77 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 77 E C 0.838 177.509 176.600 0.119 0.000 1.057 77 E CA 0.288 56.780 56.400 0.153 0.000 0.866 77 E CB 0.386 30.190 29.700 0.173 0.000 0.916 77 E HN 0.636 nan 8.360 nan 0.000 0.500 78 D N 0.131 120.606 120.400 0.125 0.000 2.363 78 D HA -0.039 4.601 4.640 -0.001 0.000 0.226 78 D C 1.348 177.695 176.300 0.078 0.000 1.020 78 D CA 0.764 54.830 54.000 0.109 0.000 0.892 78 D CB 0.026 40.913 40.800 0.145 0.000 0.900 78 D HN 0.184 nan 8.370 nan 0.000 0.531 79 G N 0.161 109.003 108.800 0.071 0.000 2.148 79 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.254 79 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.254 79 G C 0.026 174.920 174.900 -0.010 0.000 0.981 79 G CA 0.456 45.576 45.100 0.033 0.000 0.670 79 G HN 0.415 nan 8.290 nan 0.000 0.528 80 L N -0.197 121.016 121.223 -0.017 0.000 2.322 80 L HA 0.740 5.080 4.340 -0.001 0.000 0.269 80 L C 0.306 177.042 176.870 -0.223 0.000 1.012 80 L CA -1.378 53.374 54.840 -0.148 0.000 0.815 80 L CB 2.103 44.013 42.059 -0.249 0.000 1.295 80 L HN -0.099 nan 8.230 nan 0.000 0.438 81 V N 1.470 121.195 119.914 -0.314 0.000 2.398 81 V HA 0.312 4.432 4.120 -0.001 0.000 0.286 81 V C -0.853 175.003 176.094 -0.397 0.000 1.026 81 V CA -0.457 61.686 62.300 -0.261 0.000 0.868 81 V CB 1.182 32.883 31.823 -0.203 0.000 0.982 81 V HN 0.377 nan 8.190 nan 0.000 0.443 82 Y N 2.610 122.839 120.300 -0.119 0.000 2.342 82 Y HA 0.376 4.925 4.550 -0.001 0.000 0.334 82 Y C 0.738 176.606 175.900 -0.053 0.000 1.067 82 Y CA -0.783 57.196 58.100 -0.201 0.000 1.128 82 Y CB 1.203 39.307 38.460 -0.593 0.000 1.200 82 Y HN 0.745 nan 8.280 nan 0.000 0.464 83 E N 2.369 122.706 120.200 0.230 0.000 2.129 83 E HA 0.381 4.730 4.350 -0.001 0.000 0.283 83 E C 0.348 177.061 176.600 0.189 0.000 1.080 83 E CA -0.262 56.240 56.400 0.170 0.000 0.867 83 E CB 0.642 30.455 29.700 0.187 0.000 1.056 83 E HN 0.819 nan 8.360 nan 0.000 0.404 84 G N 4.006 112.733 108.800 -0.123 0.000 3.056 84 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.175 84 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.175 84 G C 0.779 175.631 174.900 -0.080 0.000 1.894 84 G CA -0.557 44.538 45.100 -0.008 0.000 0.910 84 G HN 0.575 nan 8.290 nan 0.000 0.462 85 R N 0.573 120.968 120.500 -0.175 0.000 2.335 85 R HA 0.280 4.619 4.340 -0.001 0.000 0.223 85 R C 1.254 177.396 176.300 -0.263 0.000 0.940 85 R CA 0.439 56.455 56.100 -0.141 0.000 1.086 85 R CB -0.319 29.943 30.300 -0.063 0.000 1.073 85 R HN 0.718 nan 8.270 nan 0.000 0.504 86 G N 0.527 108.962 108.800 -0.609 0.000 2.749 86 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.242 86 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.242 86 G C 0.233 174.875 174.900 -0.431 0.000 1.364 86 G CA 0.003 44.669 45.100 -0.722 0.000 0.888 86 G HN 0.495 nan 8.290 nan 0.000 0.566 87 W N -0.012 121.316 121.300 0.047 0.000 2.467 87 W HA 0.045 4.704 4.660 -0.001 0.000 0.275 87 W C 2.567 179.142 176.519 0.093 0.000 1.239 87 W CA 0.855 58.310 57.345 0.183 0.000 1.266 87 W CB -0.043 29.546 29.460 0.214 0.000 1.112 87 W HN 0.642 nan 8.180 nan 0.000 0.576 88 N N -0.267 118.596 118.700 0.271 0.000 2.439 88 N HA 0.025 4.764 4.740 -0.001 0.000 0.176 88 N C 0.346 175.920 175.510 0.107 0.000 1.029 88 N CA 0.110 53.263 53.050 0.172 0.000 0.886 88 N CB -0.032 38.534 38.487 0.132 0.000 1.057 88 N HN -0.215 nan 8.380 nan 0.000 0.437 89 I N 2.660 123.269 120.570 0.065 0.000 2.452 89 I HA 0.015 4.184 4.170 -0.001 0.000 0.287 89 I C 0.658 176.797 176.117 0.037 0.000 1.079 89 I CA -0.492 60.827 61.300 0.032 0.000 1.387 89 I CB 0.375 38.377 38.000 0.004 0.000 1.404 89 I HN 0.234 nan 8.210 nan 0.000 0.522 90 K N 5.155 125.574 120.400 0.032 0.000 2.489 90 K HA 0.168 4.487 4.320 -0.001 0.000 0.278 90 K C 0.484 177.083 176.600 -0.001 0.000 1.000 90 K CA 0.044 56.351 56.287 0.032 0.000 1.012 90 K CB 0.571 33.069 32.500 -0.003 0.000 0.903 90 K HN 0.817 nan 8.250 nan 0.000 0.485 91 G N 1.708 110.537 108.800 0.048 0.000 2.525 91 G HA2 0.540 4.499 3.960 -0.001 0.000 0.287 91 G HA3 0.540 4.499 3.960 -0.001 0.000 0.287 91 G C -0.972 173.787 174.900 -0.235 0.000 1.350 91 G CA -0.374 44.741 45.100 0.025 0.000 1.039 91 G HN 0.745 nan 8.290 nan 0.000 0.513 92 A N -0.714 121.920 122.820 -0.309 0.000 3.266 92 A HA 0.576 4.896 4.320 -0.001 0.000 0.310 92 A C -0.061 177.323 177.584 -0.333 0.000 1.066 92 A CA -0.167 51.553 52.037 -0.529 0.000 0.839 92 A CB -0.142 18.294 19.000 -0.940 0.000 1.192 92 A HN 0.947 nan 8.150 nan 0.000 0.496 93 H N -2.616 116.439 119.070 -0.026 0.000 3.622 93 H HA 0.617 5.172 4.556 -0.001 0.000 0.259 93 H C 0.486 175.865 175.328 0.084 0.000 1.145 93 H CA 0.589 56.685 56.048 0.080 0.000 1.178 93 H CB 0.574 30.441 29.762 0.176 0.000 1.542 93 H HN 0.549 nan 8.280 nan 0.000 0.586 94 A N 0.642 123.443 122.820 -0.032 0.000 2.524 94 A HA 0.674 4.994 4.320 -0.001 0.000 0.267 94 A C 0.905 178.601 177.584 0.186 0.000 0.881 94 A CA 0.088 52.242 52.037 0.195 0.000 1.077 94 A CB -0.453 18.725 19.000 0.296 0.000 1.220 94 A HN 1.031 nan 8.150 nan 0.000 0.488 95 G N 0.151 109.000 108.800 0.082 0.000 2.795 95 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.664 95 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.664 95 G C -1.561 173.343 174.900 0.006 0.000 1.381 95 G CA -0.234 44.908 45.100 0.069 0.000 0.853 95 G HN 0.108 nan 8.290 nan 0.000 0.545 96 P HA -0.026 nan 4.420 nan 0.000 0.218 96 P C 1.812 179.062 177.300 -0.084 0.000 1.148 96 P CA 2.390 65.456 63.100 -0.057 0.000 0.822 96 P CB 0.047 31.720 31.700 -0.044 0.000 0.784 97 T N -2.690 111.810 114.554 -0.090 0.000 2.939 97 T HA -0.022 4.327 4.350 -0.001 0.000 0.254 97 T C 1.208 175.668 174.700 -0.400 0.000 1.041 97 T CA 0.888 62.828 62.100 -0.266 0.000 1.142 97 T CB -0.639 68.014 68.868 -0.358 0.000 0.874 97 T HN 0.144 nan 8.240 nan 0.000 0.452 98 W N 1.926 123.195 121.300 -0.052 0.000 2.640 98 W HA 0.274 4.933 4.660 -0.001 0.000 0.268 98 W C 2.065 178.578 176.519 -0.010 0.000 1.263 98 W CA -0.431 56.891 57.345 -0.039 0.000 1.344 98 W CB -0.642 28.816 29.460 -0.004 0.000 1.093 98 W HN 0.276 nan 8.180 nan 0.000 0.603 99 N N 1.016 119.762 118.700 0.076 0.000 2.037 99 N HA -0.209 4.531 4.740 -0.001 0.000 0.196 99 N C -0.935 174.585 175.510 0.017 0.000 1.034 99 N CA 1.799 54.805 53.050 -0.074 0.000 0.861 99 N CB -1.269 37.098 38.487 -0.200 0.000 1.039 99 N HN 0.023 nan 8.380 nan 0.000 0.427 100 P HA -0.038 nan 4.420 nan 0.000 0.237 100 P C 0.388 177.728 177.300 0.066 0.000 1.178 100 P CA 1.120 64.227 63.100 0.012 0.000 0.766 100 P CB -0.241 31.439 31.700 -0.034 0.000 0.876 101 I N -3.462 117.177 120.570 0.115 0.000 3.376 101 I HA 0.415 4.585 4.170 -0.001 0.000 0.326 101 I C -0.543 175.793 176.117 0.365 0.000 1.538 101 I CA -0.733 60.687 61.300 0.200 0.000 0.989 101 I CB 0.461 38.543 38.000 0.137 0.000 1.413 101 I HN -0.188 nan 8.210 nan 0.000 0.547 102 S N 0.527 116.446 115.700 0.364 0.000 2.543 102 S HA 0.624 5.093 4.470 -0.001 0.000 0.274 102 S C -1.089 173.758 174.600 0.412 0.000 1.149 102 S CA -0.814 57.652 58.200 0.443 0.000 0.866 102 S CB 2.026 65.549 63.200 0.538 0.000 1.111 102 S HN 0.103 nan 8.310 nan 0.000 0.457 103 I N 2.004 122.781 120.570 0.345 0.000 2.396 103 I HA 0.537 4.706 4.170 -0.001 0.000 0.292 103 I C 0.935 177.087 176.117 0.058 0.000 0.999 103 I CA -0.086 61.378 61.300 0.275 0.000 1.310 103 I CB 0.968 39.187 38.000 0.365 0.000 1.404 103 I HN 1.020 nan 8.210 nan 0.000 0.496 104 G N 7.490 116.110 108.800 -0.301 0.000 2.533 104 G HA2 0.609 4.569 3.960 -0.001 0.000 0.310 104 G HA3 0.609 4.569 3.960 -0.001 0.000 0.310 104 G C -0.419 174.363 174.900 -0.196 0.000 1.266 104 G CA -0.413 44.296 45.100 -0.652 0.000 0.967 104 G HN 0.631 nan 8.290 nan 0.000 0.493 105 I N 0.680 121.215 120.570 -0.058 0.000 2.498 105 I HA 0.868 5.037 4.170 -0.001 0.000 0.301 105 I C -0.387 175.660 176.117 -0.116 0.000 0.984 105 I CA -0.714 60.564 61.300 -0.037 0.000 1.204 105 I CB 2.420 40.412 38.000 -0.013 0.000 1.362 105 I HN 0.354 nan 8.210 nan 0.000 0.471 106 S N 4.928 120.466 115.700 -0.269 0.000 2.547 106 S HA 0.611 5.081 4.470 -0.001 0.000 0.281 106 S C -1.058 173.408 174.600 -0.222 0.000 1.118 106 S CA -0.577 57.432 58.200 -0.318 0.000 0.947 106 S CB 0.880 63.427 63.200 -1.089 0.000 1.053 106 S HN 0.530 nan 8.310 nan 0.000 0.482 107 F N 3.675 123.588 119.950 -0.062 0.000 2.396 107 F HA 0.449 4.976 4.527 -0.000 0.000 0.343 107 F C 0.876 176.764 175.800 0.148 0.000 1.104 107 F CA -0.622 57.400 58.000 0.037 0.000 1.161 107 F CB 1.213 40.191 39.000 -0.037 0.000 1.146 107 F HN 0.328 nan 8.300 nan 0.000 0.522 108 M N 3.870 123.619 119.600 0.249 0.000 2.201 108 M HA 0.494 4.973 4.480 -0.001 0.000 0.345 108 M C 0.337 176.814 176.300 0.294 0.000 1.352 108 M CA 0.018 55.427 55.300 0.181 0.000 1.218 108 M CB 0.162 32.780 32.600 0.030 0.000 1.512 108 M HN 0.872 nan 8.290 nan 0.000 0.447 109 G N 2.262 111.204 108.800 0.236 0.000 2.350 109 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.282 109 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.282 109 G C -2.003 172.795 174.900 -0.170 0.000 1.314 109 G CA -0.892 44.226 45.100 0.031 0.000 0.915 109 G HN 0.567 nan 8.290 nan 0.000 0.499 110 N N -0.097 118.303 118.700 -0.499 0.000 2.491 110 N HA 0.423 5.162 4.740 -0.001 0.000 0.274 110 N C -1.155 174.011 175.510 -0.573 0.000 1.023 110 N CA -0.387 52.531 53.050 -0.220 0.000 0.902 110 N CB 1.205 39.669 38.487 -0.038 0.000 1.267 110 N HN 0.451 nan 8.380 nan 0.000 0.503 111 Y N 2.747 123.067 120.300 0.033 0.000 2.867 111 Y HA 0.269 4.818 4.550 -0.001 0.000 0.351 111 Y C 1.587 177.389 175.900 -0.164 0.000 1.046 111 Y CA -0.412 57.613 58.100 -0.125 0.000 1.520 111 Y CB 0.366 38.702 38.460 -0.208 0.000 1.337 111 Y HN 0.437 nan 8.280 nan 0.000 0.525 112 M N 0.215 119.783 119.600 -0.052 0.000 2.334 112 M HA 0.037 4.516 4.480 -0.001 0.000 0.266 112 M C 0.287 176.574 176.300 -0.022 0.000 1.082 112 M CA 1.179 56.456 55.300 -0.038 0.000 1.141 112 M CB -0.012 32.583 32.600 -0.009 0.000 1.380 112 M HN 0.342 nan 8.290 nan 0.000 0.440 113 N N 0.360 119.046 118.700 -0.024 0.000 2.588 113 N HA 0.220 4.960 4.740 -0.001 0.000 0.298 113 N C -0.648 174.853 175.510 -0.015 0.000 1.718 113 N CA 0.016 53.056 53.050 -0.017 0.000 0.888 113 N CB 1.710 40.188 38.487 -0.016 0.000 1.389 113 N HN 0.163 nan 8.380 nan 0.000 0.491 114 R N 0.214 120.721 120.500 0.012 0.000 2.709 114 R HA 0.356 4.696 4.340 -0.001 0.000 0.270 114 R C -1.480 174.916 176.300 0.159 0.000 1.038 114 R CA -0.523 55.604 56.100 0.045 0.000 0.872 114 R CB 2.250 32.532 30.300 -0.029 0.000 1.259 114 R HN -0.052 nan 8.270 nan 0.000 0.473 115 V N -0.026 119.960 119.914 0.121 0.000 2.628 115 V HA 0.628 4.747 4.120 -0.001 0.000 0.306 115 V C -2.548 173.575 176.094 0.049 0.000 1.045 115 V CA -2.496 59.827 62.300 0.038 0.000 0.905 115 V CB 1.647 33.453 31.823 -0.030 0.000 0.997 115 V HN 0.586 nan 8.190 nan 0.000 0.436 116 P HA 0.304 nan 4.420 nan 0.000 0.275 116 P C -2.565 174.739 177.300 0.006 0.000 1.227 116 P CA -1.134 61.905 63.100 -0.102 0.000 0.781 116 P CB -0.029 31.437 31.700 -0.389 0.000 0.906 117 P HA -0.023 nan 4.420 nan 0.000 0.266 117 P C -2.005 175.332 177.300 0.062 0.000 1.193 117 P CA -0.890 62.243 63.100 0.055 0.000 0.770 117 P CB -0.235 31.504 31.700 0.064 0.000 0.836 118 P HA -0.235 nan 4.420 nan 0.000 0.219 118 P C 1.598 178.934 177.300 0.060 0.000 1.158 118 P CA 2.162 65.293 63.100 0.051 0.000 0.895 118 P CB -0.290 31.430 31.700 0.033 0.000 0.792 119 R N -0.681 119.851 120.500 0.053 0.000 2.189 119 R HA 0.042 4.382 4.340 -0.001 0.000 0.223 119 R C 2.042 178.381 176.300 0.065 0.000 1.092 119 R CA 1.482 57.610 56.100 0.047 0.000 0.989 119 R CB -1.211 29.112 30.300 0.038 0.000 0.876 119 R HN 0.086 nan 8.270 nan 0.000 0.457 120 A N 1.836 124.718 122.820 0.103 0.000 1.929 120 A HA 0.063 4.383 4.320 -0.001 0.000 0.216 120 A C 2.225 179.954 177.584 0.241 0.000 1.176 120 A CA 0.674 52.803 52.037 0.153 0.000 0.628 120 A CB -0.277 18.851 19.000 0.213 0.000 0.816 120 A HN 0.257 nan 8.150 nan 0.000 0.444 121 L N -1.041 120.324 121.223 0.236 0.000 1.988 121 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 121 L C 2.846 179.808 176.870 0.153 0.000 1.071 121 L CA 1.390 56.410 54.840 0.300 0.000 0.744 121 L CB -0.641 41.560 42.059 0.238 0.000 0.893 121 L HN 0.343 nan 8.230 nan 0.000 0.433 122 R N 0.095 120.634 120.500 0.065 0.000 2.119 122 R HA -0.233 4.107 4.340 -0.001 0.000 0.246 122 R C 2.363 178.652 176.300 -0.018 0.000 1.146 122 R CA 1.615 57.714 56.100 -0.002 0.000 0.962 122 R CB -0.638 29.660 30.300 -0.003 0.000 0.863 122 R HN 0.413 nan 8.270 nan 0.000 0.442 123 A N 1.217 124.034 122.820 -0.005 0.000 1.865 123 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 123 A C 2.402 179.944 177.584 -0.070 0.000 1.191 123 A CA 1.882 53.889 52.037 -0.050 0.000 0.623 123 A CB -0.813 18.150 19.000 -0.061 0.000 0.826 123 A HN 0.435 nan 8.150 nan 0.000 0.444 124 A N -1.146 121.661 122.820 -0.022 0.000 1.834 124 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 124 A C 2.137 179.715 177.584 -0.009 0.000 1.203 124 A CA 1.824 53.871 52.037 0.017 0.000 0.621 124 A CB -0.811 18.380 19.000 0.318 0.000 0.841 124 A HN 0.534 nan 8.150 nan 0.000 0.446 125 Q N -0.447 119.299 119.800 -0.090 0.000 2.082 125 Q HA -0.298 4.041 4.340 -0.001 0.000 0.211 125 Q C 2.012 177.923 176.000 -0.149 0.000 1.002 125 Q CA 2.283 57.926 55.803 -0.267 0.000 0.868 125 Q CB -0.685 27.816 28.738 -0.394 0.000 0.931 125 Q HN 0.899 nan 8.270 nan 0.000 0.414 126 N N 0.526 119.158 118.700 -0.113 0.000 2.166 126 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 126 N C 1.780 177.239 175.510 -0.085 0.000 1.019 126 N CA 0.973 53.970 53.050 -0.089 0.000 0.856 126 N CB -0.288 38.156 38.487 -0.073 0.000 0.993 126 N HN 0.154 nan 8.380 nan 0.000 0.426 127 L N 0.405 121.567 121.223 -0.101 0.000 2.081 127 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 127 L C 1.831 178.671 176.870 -0.050 0.000 1.080 127 L CA 1.569 56.334 54.840 -0.124 0.000 0.754 127 L CB -0.669 41.246 42.059 -0.240 0.000 0.893 127 L HN 0.355 nan 8.230 nan 0.000 0.433 128 L N -0.610 120.565 121.223 -0.079 0.000 1.988 128 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 128 L C 2.757 179.501 176.870 -0.210 0.000 1.071 128 L CA 1.315 56.061 54.840 -0.158 0.000 0.744 128 L CB -1.162 40.788 42.059 -0.182 0.000 0.893 128 L HN 0.342 nan 8.230 nan 0.000 0.433 129 A N -0.722 122.019 122.820 -0.131 0.000 1.940 129 A HA -0.367 3.952 4.320 -0.001 0.000 0.221 129 A C 2.506 180.013 177.584 -0.128 0.000 1.190 129 A CA 2.304 54.279 52.037 -0.103 0.000 0.647 129 A CB -1.551 17.411 19.000 -0.065 0.000 0.821 129 A HN 0.644 nan 8.150 nan 0.000 0.457 130 c N -0.863 117.675 118.600 -0.104 0.000 2.413 130 c HA 0.007 4.577 4.570 -0.001 0.000 0.277 130 c C 2.956 176.913 174.090 -0.222 0.000 1.228 130 c CA 1.331 57.607 56.329 -0.090 0.000 1.731 130 c CB -1.634 40.877 42.510 0.001 0.000 2.042 130 c HN 0.651 nan 8.230 nan 0.000 0.468 131 G N -0.503 108.102 108.800 -0.324 0.000 2.470 131 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.220 131 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.220 131 G C 1.508 175.988 174.900 -0.699 0.000 1.121 131 G CA 1.357 45.854 45.100 -1.006 0.000 0.766 131 G HN 0.515 nan 8.290 nan 0.000 0.553 132 V N 0.561 120.224 119.914 -0.418 0.000 2.878 132 V HA 0.155 4.275 4.120 -0.001 0.000 0.250 132 V C 3.025 178.993 176.094 -0.209 0.000 1.075 132 V CA 1.246 63.376 62.300 -0.283 0.000 1.096 132 V CB -0.122 31.600 31.823 -0.168 0.000 0.724 132 V HN 0.383 nan 8.190 nan 0.000 0.467 133 A N 0.344 123.045 122.820 -0.198 0.000 2.014 133 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 133 A C 2.079 179.571 177.584 -0.153 0.000 1.163 133 A CA 1.309 53.263 52.037 -0.139 0.000 0.652 133 A CB -0.329 18.607 19.000 -0.107 0.000 0.808 133 A HN 0.527 nan 8.150 nan 0.000 0.449 134 L N -2.160 118.923 121.223 -0.233 0.000 2.477 134 L HA 0.260 4.600 4.340 -0.001 0.000 0.220 134 L C 1.665 178.407 176.870 -0.213 0.000 1.106 134 L CA 0.611 55.322 54.840 -0.216 0.000 0.851 134 L CB -0.248 41.638 42.059 -0.287 0.000 0.994 134 L HN 0.531 nan 8.230 nan 0.000 0.462 135 G N -0.127 108.523 108.800 -0.250 0.000 2.141 135 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.231 135 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.231 135 G C 1.017 175.779 174.900 -0.230 0.000 0.984 135 G CA 0.448 45.432 45.100 -0.192 0.000 0.660 135 G HN 0.363 nan 8.290 nan 0.000 0.525 136 A N -0.541 122.035 122.820 -0.405 0.000 1.877 136 A HA 0.487 4.806 4.320 -0.001 0.000 0.216 136 A C 1.400 178.822 177.584 -0.270 0.000 1.186 136 A CA 1.411 53.201 52.037 -0.412 0.000 0.620 136 A CB -0.092 18.319 19.000 -0.981 0.000 0.822 136 A HN 0.803 nan 8.150 nan 0.000 0.443 137 L N -1.082 119.921 121.223 -0.366 0.000 2.375 137 L HA 0.410 4.749 4.340 -0.001 0.000 0.268 137 L C 0.647 177.441 176.870 -0.127 0.000 1.058 137 L CA -0.809 53.895 54.840 -0.226 0.000 0.803 137 L CB 1.148 42.960 42.059 -0.412 0.000 1.212 137 L HN 0.297 nan 8.230 nan 0.000 0.451 138 R N 0.220 120.713 120.500 -0.012 0.000 2.340 138 R HA 0.095 4.434 4.340 -0.001 0.000 0.300 138 R C 1.252 177.617 176.300 0.108 0.000 1.069 138 R CA 0.111 56.229 56.100 0.030 0.000 0.984 138 R CB 1.121 31.445 30.300 0.039 0.000 1.003 138 R HN 0.857 nan 8.270 nan 0.000 0.459 139 S N 2.844 118.585 115.700 0.069 0.000 2.428 139 S HA -0.244 4.225 4.470 -0.001 0.000 0.240 139 S C 0.889 175.600 174.600 0.185 0.000 1.036 139 S CA 1.608 59.874 58.200 0.110 0.000 1.009 139 S CB -0.395 62.840 63.200 0.059 0.000 0.803 139 S HN 0.851 nan 8.310 nan 0.000 0.486 140 N N 0.757 119.541 118.700 0.141 0.000 2.908 140 N HA 0.118 4.858 4.740 -0.001 0.000 0.316 140 N C -0.492 175.068 175.510 0.084 0.000 1.619 140 N CA -0.877 52.242 53.050 0.115 0.000 1.045 140 N CB -0.376 38.134 38.487 0.039 0.000 1.357 140 N HN 0.641 nan 8.380 nan 0.000 0.501 141 Y N -0.383 119.951 120.300 0.058 0.000 2.336 141 Y HA 0.492 5.041 4.550 -0.001 0.000 0.331 141 Y C -0.194 175.765 175.900 0.100 0.000 1.211 141 Y CA -0.898 57.197 58.100 -0.008 0.000 1.346 141 Y CB 0.676 39.103 38.460 -0.055 0.000 1.271 141 Y HN 0.040 nan 8.280 nan 0.000 0.538 142 E N 2.277 122.485 120.200 0.014 0.000 2.191 142 E HA 0.540 4.890 4.350 -0.001 0.000 0.274 142 E C -1.304 175.420 176.600 0.208 0.000 0.948 142 E CA -1.161 55.256 56.400 0.029 0.000 0.802 142 E CB 2.392 32.088 29.700 -0.006 0.000 1.137 142 E HN 0.535 nan 8.360 nan 0.000 0.397 143 V N 3.609 123.629 119.914 0.176 0.000 2.435 143 V HA 0.327 4.446 4.120 -0.001 0.000 0.290 143 V C 0.078 176.170 176.094 -0.003 0.000 1.030 143 V CA -0.747 61.697 62.300 0.239 0.000 0.881 143 V CB 1.232 33.304 31.823 0.415 0.000 0.983 143 V HN 0.532 nan 8.190 nan 0.000 0.445 144 K N 2.107 122.520 120.400 0.022 0.000 2.306 144 K HA 0.694 5.013 4.320 -0.001 0.000 0.236 144 K C 0.103 176.755 176.600 0.086 0.000 1.013 144 K CA -0.472 55.748 56.287 -0.113 0.000 0.857 144 K CB 2.261 34.609 32.500 -0.253 0.000 1.214 144 K HN 0.838 nan 8.250 nan 0.000 0.449 145 G N -0.784 108.122 108.800 0.177 0.000 2.389 145 G HA2 0.173 4.132 3.960 -0.001 0.000 0.328 145 G HA3 0.173 4.132 3.960 -0.001 0.000 0.328 145 G C 0.614 175.634 174.900 0.199 0.000 1.133 145 G CA -0.240 45.047 45.100 0.311 0.000 0.891 145 G HN 0.822 nan 8.290 nan 0.000 0.485 146 H N 1.445 120.571 119.070 0.093 0.000 2.319 146 H HA -0.219 4.337 4.556 0.000 0.000 0.297 146 H C 2.600 177.934 175.328 0.010 0.000 1.097 146 H CA 1.897 57.990 56.048 0.074 0.000 1.285 146 H CB 0.341 30.190 29.762 0.146 0.000 1.368 146 H HN 0.605 nan 8.280 nan 0.000 0.495 147 R N 0.145 120.652 120.500 0.012 0.000 2.237 147 R HA -0.072 4.267 4.340 -0.001 0.000 0.219 147 R C 1.096 177.338 176.300 -0.097 0.000 1.080 147 R CA 1.512 57.527 56.100 -0.141 0.000 0.995 147 R CB 0.005 30.135 30.300 -0.283 0.000 0.875 147 R HN 0.312 nan 8.270 nan 0.000 0.462 148 D N 0.988 121.368 120.400 -0.034 0.000 2.224 148 D HA -0.077 4.563 4.640 -0.001 0.000 0.205 148 D C 1.795 178.037 176.300 -0.098 0.000 0.965 148 D CA 1.351 55.336 54.000 -0.024 0.000 0.852 148 D CB 0.395 41.210 40.800 0.025 0.000 0.947 148 D HN 0.333 nan 8.370 nan 0.000 0.494 149 V N -1.929 117.907 119.914 -0.131 0.000 3.661 149 V HA 0.229 4.348 4.120 -0.001 0.000 0.271 149 V C 0.250 176.359 176.094 0.025 0.000 1.315 149 V CA -0.129 62.054 62.300 -0.195 0.000 1.072 149 V CB -0.444 30.972 31.823 -0.678 0.000 0.830 149 V HN 0.150 nan 8.190 nan 0.000 0.443 150 Q N 0.287 120.108 119.800 0.036 0.000 2.503 150 Q HA 0.411 4.750 4.340 -0.001 0.000 0.268 150 Q C -3.266 172.711 176.000 -0.037 0.000 0.982 150 Q CA -1.688 54.144 55.803 0.048 0.000 0.907 150 Q CB 1.992 30.804 28.738 0.125 0.000 1.467 150 Q HN 0.123 nan 8.270 nan 0.000 0.394 151 P HA -0.039 nan 4.420 nan 0.000 0.254 151 P C -0.654 176.586 177.300 -0.099 0.000 1.186 151 P CA 1.012 64.078 63.100 -0.056 0.000 0.868 151 P CB 0.501 32.188 31.700 -0.022 0.000 0.856 152 T N 2.149 116.619 114.554 -0.140 0.000 2.722 152 T HA 0.205 4.554 4.350 -0.001 0.000 0.314 152 T C 0.570 175.195 174.700 -0.125 0.000 1.675 152 T CA -0.682 61.326 62.100 -0.152 0.000 1.003 152 T CB 0.279 68.957 68.868 -0.317 0.000 1.602 152 T HN 0.094 nan 8.240 nan 0.000 0.496 153 L N 1.375 122.570 121.223 -0.047 0.000 2.509 153 L HA 0.290 4.629 4.340 -0.001 0.000 0.222 153 L C 1.577 178.459 176.870 0.020 0.000 1.123 153 L CA 0.062 54.885 54.840 -0.027 0.000 0.856 153 L CB 0.013 42.089 42.059 0.029 0.000 0.985 153 L HN 0.620 nan 8.230 nan 0.000 0.456 154 S N 1.651 117.440 115.700 0.149 0.000 2.558 154 S HA 0.049 4.519 4.470 -0.001 0.000 0.288 154 S C -1.535 173.143 174.600 0.131 0.000 1.318 154 S CA -0.913 57.505 58.200 0.363 0.000 1.056 154 S CB 0.592 64.061 63.200 0.448 0.000 0.853 154 S HN 0.059 nan 8.310 nan 0.000 0.505 155 P HA 0.262 nan 4.420 nan 0.000 0.253 155 P C 0.328 177.260 177.300 -0.614 0.000 1.459 155 P CA 0.218 63.333 63.100 0.025 0.000 0.908 155 P CB -0.767 30.960 31.700 0.046 0.000 1.470 156 G N 0.703 109.138 108.800 -0.608 0.000 2.697 156 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.686 156 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.686 156 G C -0.120 174.679 174.900 -0.167 0.000 1.179 156 G CA -0.423 44.387 45.100 -0.483 0.000 0.765 156 G HN -0.002 nan 8.290 nan 0.000 0.649 157 D N 0.393 120.737 120.400 -0.094 0.000 2.088 157 D HA -0.100 4.539 4.640 -0.001 0.000 0.191 157 D C 2.691 178.983 176.300 -0.013 0.000 0.992 157 D CA 1.575 55.560 54.000 -0.024 0.000 0.831 157 D CB 0.041 40.827 40.800 -0.024 0.000 0.973 157 D HN 0.408 nan 8.370 nan 0.000 0.447 158 R N 0.083 120.561 120.500 -0.037 0.000 2.096 158 R HA -0.126 4.214 4.340 -0.001 0.000 0.240 158 R C 2.279 178.500 176.300 -0.132 0.000 1.139 158 R CA 0.529 56.593 56.100 -0.060 0.000 0.952 158 R CB -1.269 29.015 30.300 -0.028 0.000 0.854 158 R HN 0.267 nan 8.270 nan 0.000 0.436 159 L N 0.186 121.307 121.223 -0.170 0.000 2.141 159 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 159 L C 2.165 178.826 176.870 -0.348 0.000 1.094 159 L CA 1.413 56.039 54.840 -0.357 0.000 0.763 159 L CB -0.743 40.997 42.059 -0.532 0.000 0.908 159 L HN 0.091 nan 8.230 nan 0.000 0.437 160 Y N 0.813 120.922 120.300 -0.317 0.000 2.145 160 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 160 Y C 2.358 178.064 175.900 -0.324 0.000 1.145 160 Y CA 2.088 60.017 58.100 -0.285 0.000 1.148 160 Y CB -0.265 38.086 38.460 -0.181 0.000 0.981 160 Y HN 0.376 nan 8.280 nan 0.000 0.507 161 E N 0.137 120.163 120.200 -0.289 0.000 2.065 161 E HA -0.275 4.075 4.350 -0.001 0.000 0.201 161 E C 2.213 178.558 176.600 -0.426 0.000 1.016 161 E CA 2.161 58.361 56.400 -0.334 0.000 0.818 161 E CB -0.441 29.155 29.700 -0.173 0.000 0.749 161 E HN 0.535 nan 8.360 nan 0.000 0.453 162 I N 1.383 121.715 120.570 -0.396 0.000 2.127 162 I HA -0.264 3.906 4.170 -0.001 0.000 0.241 162 I C 2.681 178.364 176.117 -0.724 0.000 1.075 162 I CA 1.200 62.255 61.300 -0.409 0.000 1.334 162 I CB -0.579 37.215 38.000 -0.345 0.000 1.040 162 I HN 0.199 nan 8.210 nan 0.000 0.405 163 I N -1.159 118.790 120.570 -1.036 0.000 2.916 163 I HA -0.203 3.966 4.170 -0.001 0.000 0.267 163 I C 2.055 177.600 176.117 -0.954 0.000 1.263 163 I CA 1.246 61.724 61.300 -1.371 0.000 1.471 163 I CB -0.529 36.820 38.000 -1.086 0.000 1.089 163 I HN 0.320 nan 8.210 nan 0.000 0.468 164 Q N 1.263 120.414 119.800 -1.081 0.000 2.331 164 Q HA -0.078 4.261 4.340 -0.001 0.000 0.203 164 Q C 2.277 177.889 176.000 -0.647 0.000 0.944 164 Q CA 1.744 56.683 55.803 -1.440 0.000 0.892 164 Q CB 0.053 28.091 28.738 -1.165 0.000 0.983 164 Q HN 0.783 nan 8.270 nan 0.000 0.482 165 T N -2.673 111.666 114.554 -0.359 0.000 3.043 165 T HA -0.062 4.287 4.350 -0.001 0.000 0.263 165 T C 0.379 175.150 174.700 0.119 0.000 1.094 165 T CA -0.346 61.698 62.100 -0.093 0.000 1.127 165 T CB -0.066 68.781 68.868 -0.035 0.000 0.905 165 T HN 0.063 nan 8.240 nan 0.000 0.490 166 W N 2.691 123.915 121.300 -0.126 0.000 2.274 166 W HA 0.387 5.047 4.660 0.001 0.000 0.345 166 W C 2.061 178.592 176.519 0.020 0.000 1.265 166 W CA -0.669 56.666 57.345 -0.017 0.000 1.293 166 W CB 0.158 29.645 29.460 0.044 0.000 1.175 166 W HN 0.219 nan 8.180 nan 0.000 0.577 167 S N 1.850 117.654 115.700 0.173 0.000 2.365 167 S HA -0.293 4.177 4.470 -0.001 0.000 0.221 167 S C 1.574 176.144 174.600 -0.050 0.000 1.037 167 S CA 2.094 60.301 58.200 0.011 0.000 1.060 167 S CB -0.511 62.640 63.200 -0.081 0.000 0.974 167 S HN 0.563 nan 8.310 nan 0.000 0.427 168 H N -0.901 118.169 119.070 -0.001 0.000 2.559 168 H HA 0.212 4.767 4.556 -0.001 0.000 0.273 168 H C 0.414 175.759 175.328 0.027 0.000 1.000 168 H CA 0.593 56.562 56.048 -0.132 0.000 1.195 168 H CB -0.438 28.991 29.762 -0.555 0.000 1.368 168 H HN 0.550 nan 8.280 nan 0.000 0.592 169 Y N 1.456 121.840 120.300 0.140 0.000 2.607 169 Y HA 0.086 4.636 4.550 -0.001 0.000 0.348 169 Y C 0.462 176.391 175.900 0.049 0.000 1.261 169 Y CA -0.048 58.115 58.100 0.106 0.000 1.480 169 Y CB 0.369 38.868 38.460 0.065 0.000 1.358 169 Y HN 0.066 nan 8.280 nan 0.000 0.630 170 R N 3.592 123.764 120.500 -0.547 0.000 2.564 170 R HA 0.621 4.960 4.340 -0.001 0.000 0.284 170 R C -0.755 175.293 176.300 -0.421 0.000 1.031 170 R CA -0.016 55.912 56.100 -0.286 0.000 0.904 170 R CB 0.909 31.137 30.300 -0.121 0.000 1.199 170 R HN 0.974 nan 8.270 nan 0.000 0.443 171 A N 0.000 122.775 122.820 -0.076 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 171 A CA 0.000 52.056 52.037 0.032 0.000 0.836 171 A CB 0.000 19.035 19.000 0.059 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486