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 1nn4_1_A DATA FIRST_RESID -12 DATA SEQUENCE HHHSSGLTPR GSQMKKIAFG CDHVGFILKH EIVAHLVERG VEVIDKGTWS DATA SEQUENCE SERTDYPHYA SQVALAVAGG EVDGGILICG TGVGISIAAN KFAGIRAVVC DATA SEQUENCE SEPYSAQLSR QHNDTNVLAF GSRVVGLELA KMIVDAWLGA QYEGGRHQQR DATA SEQUENCE VEAITAIEQ 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 -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.229 175.328 -0.166 0.000 0.993 -12 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 -12 H CB 0.000 29.668 29.762 -0.157 0.000 1.292 -11 H N 0.464 119.508 119.070 -0.043 0.000 2.679 -11 H HA 0.111 4.667 4.556 -0.000 0.000 0.369 -11 H C -0.236 174.964 175.328 -0.213 0.000 1.178 -11 H CA 0.739 56.747 56.048 -0.066 0.000 1.419 -11 H CB 0.627 30.324 29.762 -0.108 0.000 1.458 -11 H HN 0.530 nan 8.280 nan 0.000 0.605 -10 H N -0.563 118.609 119.070 0.169 0.000 2.924 -10 H HA 0.075 4.631 4.556 -0.000 0.000 0.229 -10 H C 0.888 176.255 175.328 0.065 0.000 1.345 -10 H CA 0.063 56.169 56.048 0.096 0.000 1.044 -10 H CB 0.538 30.344 29.762 0.073 0.000 2.221 -10 H HN 0.518 nan 8.280 nan 0.000 0.574 -9 S N -1.097 114.664 115.700 0.101 0.000 2.528 -9 S HA -0.002 4.468 4.470 -0.000 0.000 0.219 -9 S C 1.107 175.713 174.600 0.009 0.000 0.985 -9 S CA -0.019 58.199 58.200 0.030 0.000 0.914 -9 S CB 0.084 63.242 63.200 -0.071 0.000 0.776 -9 S HN 0.334 nan 8.310 nan 0.000 0.526 -8 S N 0.557 116.268 115.700 0.018 0.000 2.579 -8 S HA 0.540 5.010 4.470 -0.000 0.000 0.275 -8 S C 1.212 175.826 174.600 0.022 0.000 1.345 -8 S CA -0.178 58.028 58.200 0.010 0.000 1.031 -8 S CB 0.983 64.191 63.200 0.013 0.000 0.892 -8 S HN 0.365 nan 8.310 nan 0.000 0.529 -7 G N 0.230 109.038 108.800 0.013 0.000 2.662 -7 G HA2 0.266 4.226 3.960 -0.000 0.000 0.212 -7 G HA3 0.266 4.226 3.960 -0.000 0.000 0.212 -7 G C -0.123 174.791 174.900 0.023 0.000 1.141 -7 G CA 0.021 45.131 45.100 0.017 0.000 0.797 -7 G HN 0.518 nan 8.290 nan 0.000 0.531 -6 L N 2.068 123.305 121.223 0.023 0.000 2.342 -6 L HA 0.438 4.777 4.340 -0.000 0.000 0.276 -6 L C -0.349 176.541 176.870 0.034 0.000 0.997 -6 L CA -0.437 54.419 54.840 0.028 0.000 0.838 -6 L CB 1.630 43.704 42.059 0.025 0.000 1.224 -6 L HN -0.156 nan 8.230 nan 0.000 0.416 -5 T N 4.139 118.718 114.554 0.041 0.000 2.806 -5 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 -5 T C -2.226 172.501 174.700 0.044 0.000 0.966 -5 T CA -1.024 61.105 62.100 0.048 0.000 1.060 -5 T CB 0.796 69.700 68.868 0.060 0.000 0.927 -5 T HN 0.277 nan 8.240 nan 0.000 0.485 -4 P HA 0.257 nan 4.420 nan 0.000 0.276 -4 P C 0.024 177.347 177.300 0.037 0.000 1.264 -4 P CA -0.496 62.633 63.100 0.048 0.000 0.769 -4 P CB 0.471 32.210 31.700 0.064 0.000 0.840 -3 R N 2.503 123.019 120.500 0.028 0.000 2.641 -3 R HA 0.331 4.670 4.340 -0.000 0.000 0.269 -3 R C 0.575 176.881 176.300 0.010 0.000 1.074 -3 R CA -0.210 55.901 56.100 0.018 0.000 1.133 -3 R CB 0.332 30.637 30.300 0.009 0.000 1.029 -3 R HN 0.625 nan 8.270 nan 0.000 0.488 -2 G N 1.705 110.508 108.800 0.005 0.000 2.321 -2 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.237 -2 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.237 -2 G C -0.164 174.727 174.900 -0.015 0.000 1.282 -2 G CA -0.201 44.897 45.100 -0.004 0.000 0.886 -2 G HN 0.573 nan 8.290 nan 0.000 0.528 -1 S N 0.361 116.050 115.700 -0.019 0.000 2.552 -1 S HA 0.004 4.474 4.470 -0.000 0.000 0.289 -1 S C 1.430 176.003 174.600 -0.044 0.000 1.304 -1 S CA 0.227 58.408 58.200 -0.030 0.000 1.063 -1 S CB 0.849 64.036 63.200 -0.021 0.000 0.848 -1 S HN 0.791 nan 8.310 nan 0.000 0.499 0 Q N 4.662 124.417 119.800 -0.075 0.000 2.392 0 Q HA 0.246 4.586 4.340 -0.000 0.000 0.203 0 Q C -0.197 175.753 176.000 -0.084 0.000 0.917 0 Q CA 0.894 56.649 55.803 -0.080 0.000 0.939 0 Q CB 0.119 28.793 28.738 -0.106 0.000 1.063 0 Q HN 0.769 nan 8.270 nan 0.000 0.516 1 M N 0.833 120.382 119.600 -0.086 0.000 2.125 1 M HA 0.379 4.859 4.480 -0.000 0.000 0.321 1 M C 0.118 176.407 176.300 -0.018 0.000 0.983 1 M CA -0.706 54.557 55.300 -0.062 0.000 0.934 1 M CB 1.791 34.337 32.600 -0.089 0.000 1.542 1 M HN -0.139 nan 8.290 nan 0.000 0.424 2 K N 2.118 122.513 120.400 -0.008 0.000 2.116 2 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 2 K C 0.289 176.901 176.600 0.019 0.000 1.052 2 K CA 1.079 57.367 56.287 0.003 0.000 0.952 2 K CB 0.202 32.703 32.500 0.001 0.000 0.729 2 K HN 0.661 nan 8.250 nan 0.000 0.446 3 K N 0.432 120.850 120.400 0.029 0.000 2.427 3 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 3 K C -0.881 175.762 176.600 0.071 0.000 0.931 3 K CA -0.661 55.654 56.287 0.047 0.000 0.793 3 K CB 1.940 34.465 32.500 0.040 0.000 1.211 3 K HN -0.284 nan 8.250 nan 0.000 0.426 4 I N 1.748 122.377 120.570 0.098 0.000 2.569 4 I HA 0.379 4.549 4.170 -0.000 0.000 0.296 4 I C -0.369 175.833 176.117 0.141 0.000 1.028 4 I CA -0.877 60.506 61.300 0.139 0.000 1.082 4 I CB 1.740 39.857 38.000 0.195 0.000 1.264 4 I HN 0.940 nan 8.210 nan 0.000 0.429 5 A N 6.188 129.083 122.820 0.126 0.000 2.260 5 A HA 0.576 4.896 4.320 -0.000 0.000 0.308 5 A C -1.000 176.663 177.584 0.132 0.000 1.254 5 A CA -0.290 51.814 52.037 0.111 0.000 0.874 5 A CB 0.263 19.291 19.000 0.046 0.000 1.153 5 A HN 0.507 nan 8.150 nan 0.000 0.527 6 F N 2.638 122.597 119.950 0.014 0.000 2.443 6 F HA 0.713 5.240 4.527 -0.000 0.000 0.335 6 F C 0.378 176.156 175.800 -0.036 0.000 1.104 6 F CA -0.117 57.875 58.000 -0.014 0.000 1.013 6 F CB 1.816 40.814 39.000 -0.004 0.000 1.136 6 F HN 0.698 nan 8.300 nan 0.000 0.470 7 G N 2.940 111.135 108.800 -1.008 0.000 2.706 7 G HA2 0.609 4.569 3.960 -0.000 0.000 0.297 7 G HA3 0.609 4.569 3.960 -0.000 0.000 0.297 7 G C -1.919 172.457 174.900 -0.874 0.000 1.403 7 G CA -0.493 44.225 45.100 -0.636 0.000 0.954 7 G HN 1.286 nan 8.290 nan 0.000 0.500 8 C N 1.010 119.957 119.300 -0.589 0.000 3.307 8 C HA 0.885 5.344 4.460 -0.000 0.000 0.333 8 C C -0.664 173.921 174.990 -0.675 0.000 1.291 8 C CA -0.801 57.908 59.018 -0.514 0.000 1.273 8 C CB 1.429 28.977 27.740 -0.320 0.000 1.580 8 C HN 0.982 nan 8.230 nan 0.000 0.481 9 D N 0.164 120.314 120.400 -0.417 0.000 2.539 9 D HA 0.280 4.919 4.640 -0.000 0.000 0.276 9 D C 1.395 177.604 176.300 -0.153 0.000 1.206 9 D CA 0.139 53.944 54.000 -0.325 0.000 1.081 9 D CB -0.062 40.728 40.800 -0.017 0.000 1.142 9 D HN 0.857 nan 8.370 nan 0.000 0.595 10 H N -1.190 117.809 119.070 -0.118 0.000 2.421 10 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 10 H C 1.686 177.035 175.328 0.035 0.000 1.087 10 H CA 1.263 57.279 56.048 -0.053 0.000 1.330 10 H CB -0.935 28.800 29.762 -0.046 0.000 1.388 10 H HN 0.174 nan 8.280 nan 0.000 0.526 11 V N 1.148 120.801 119.914 -0.435 0.000 2.446 11 V HA -0.020 4.100 4.120 -0.000 0.000 0.244 11 V C 2.980 178.997 176.094 -0.128 0.000 1.039 11 V CA 1.479 63.623 62.300 -0.261 0.000 1.045 11 V CB -0.911 30.707 31.823 -0.342 0.000 0.681 11 V HN 0.628 nan 8.190 nan 0.000 0.459 12 G N -0.822 107.882 108.800 -0.159 0.000 2.471 12 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 12 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 12 G C 1.541 176.413 174.900 -0.047 0.000 1.125 12 G CA 0.629 45.649 45.100 -0.134 0.000 0.775 12 G HN 0.506 nan 8.290 nan 0.000 0.548 13 F N 1.178 121.039 119.950 -0.149 0.000 2.236 13 F HA -0.078 4.449 4.527 -0.000 0.000 0.302 13 F C 2.243 177.971 175.800 -0.120 0.000 1.073 13 F CA 0.892 58.820 58.000 -0.120 0.000 1.336 13 F CB 0.002 38.929 39.000 -0.121 0.000 1.040 13 F HN 0.106 nan 8.300 nan 0.000 0.507 14 I N -0.003 120.477 120.570 -0.151 0.000 2.423 14 I HA -0.312 3.858 4.170 -0.000 0.000 0.254 14 I C 1.773 177.744 176.117 -0.245 0.000 1.151 14 I CA 1.257 62.434 61.300 -0.206 0.000 1.421 14 I CB -0.226 37.731 38.000 -0.072 0.000 1.079 14 I HN 0.271 nan 8.210 nan 0.000 0.431 15 L N -0.542 120.574 121.223 -0.177 0.000 2.664 15 L HA 0.007 4.347 4.340 -0.000 0.000 0.233 15 L C 2.168 178.970 176.870 -0.112 0.000 1.113 15 L CA 0.002 54.788 54.840 -0.090 0.000 0.896 15 L CB -0.156 41.937 42.059 0.057 0.000 1.163 15 L HN 0.101 nan 8.230 nan 0.000 0.497 16 K N 0.671 120.935 120.400 -0.227 0.000 1.990 16 K HA -0.276 4.044 4.320 -0.000 0.000 0.225 16 K C 1.868 178.320 176.600 -0.246 0.000 1.053 16 K CA 2.304 58.441 56.287 -0.250 0.000 0.982 16 K CB -0.266 32.039 32.500 -0.326 0.000 0.734 16 K HN 0.356 nan 8.250 nan 0.000 0.448 17 H N -0.156 118.716 119.070 -0.331 0.000 2.255 17 H HA -0.177 4.379 4.556 -0.000 0.000 0.290 17 H C 2.318 177.557 175.328 -0.148 0.000 1.087 17 H CA 1.914 57.831 56.048 -0.217 0.000 1.213 17 H CB -0.125 29.533 29.762 -0.173 0.000 1.349 17 H HN 0.467 nan 8.280 nan 0.000 0.487 18 E N 0.198 120.410 120.200 0.020 0.000 2.118 18 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 18 E C 2.181 178.799 176.600 0.030 0.000 0.992 18 E CA 0.779 57.187 56.400 0.013 0.000 0.804 18 E CB 0.102 29.796 29.700 -0.010 0.000 0.741 18 E HN 0.408 nan 8.360 nan 0.000 0.458 19 I N 0.496 121.078 120.570 0.020 0.000 2.233 19 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 19 I C 2.374 178.520 176.117 0.048 0.000 1.093 19 I CA 0.894 62.248 61.300 0.090 0.000 1.380 19 I CB -0.777 37.331 38.000 0.180 0.000 1.067 19 I HN 0.020 nan 8.210 nan 0.000 0.413 20 V N 1.467 121.306 119.914 -0.126 0.000 2.295 20 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 20 V C 2.850 178.913 176.094 -0.052 0.000 1.049 20 V CA 1.846 64.039 62.300 -0.178 0.000 1.024 20 V CB -1.157 30.475 31.823 -0.318 0.000 0.648 20 V HN 0.452 nan 8.190 nan 0.000 0.447 21 A N -0.460 122.346 122.820 -0.023 0.000 1.917 21 A HA -0.349 3.970 4.320 -0.000 0.000 0.219 21 A C 2.117 179.728 177.584 0.045 0.000 1.182 21 A CA 2.592 54.633 52.037 0.005 0.000 0.633 21 A CB -0.903 18.106 19.000 0.015 0.000 0.819 21 A HN 0.763 nan 8.150 nan 0.000 0.448 22 H N -0.190 118.873 119.070 -0.010 0.000 2.353 22 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 22 H C 1.764 177.104 175.328 0.020 0.000 1.090 22 H CA 1.904 57.956 56.048 0.007 0.000 1.327 22 H CB -0.306 29.464 29.762 0.013 0.000 1.383 22 H HN 0.373 nan 8.280 nan 0.000 0.508 23 L N -0.714 120.492 121.223 -0.029 0.000 1.989 23 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 23 L C 2.572 179.392 176.870 -0.083 0.000 1.071 23 L CA 1.332 56.136 54.840 -0.060 0.000 0.749 23 L CB -0.557 41.527 42.059 0.042 0.000 0.890 23 L HN 0.207 nan 8.230 nan 0.000 0.431 24 V N -0.077 119.807 119.914 -0.051 0.000 2.287 24 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 24 V C 2.400 178.459 176.094 -0.058 0.000 1.053 24 V CA 2.129 64.404 62.300 -0.041 0.000 1.027 24 V CB -0.530 31.276 31.823 -0.027 0.000 0.646 24 V HN 0.524 nan 8.190 nan 0.000 0.447 25 E N -0.219 119.936 120.200 -0.075 0.000 2.409 25 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 25 E C 1.976 178.512 176.600 -0.108 0.000 1.024 25 E CA 0.538 56.895 56.400 -0.071 0.000 0.861 25 E CB 0.082 29.759 29.700 -0.037 0.000 0.788 25 E HN 0.490 nan 8.360 nan 0.000 0.521 26 R N -0.926 119.474 120.500 -0.167 0.000 2.393 26 R HA 0.120 4.460 4.340 -0.000 0.000 0.244 26 R C 0.740 176.992 176.300 -0.080 0.000 0.920 26 R CA 0.569 56.577 56.100 -0.153 0.000 1.076 26 R CB 0.973 31.123 30.300 -0.250 0.000 1.119 26 R HN 0.224 nan 8.270 nan 0.000 0.524 27 G N 1.686 110.450 108.800 -0.060 0.000 2.149 27 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 27 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 27 G C 0.066 174.954 174.900 -0.020 0.000 1.018 27 G CA 0.372 45.452 45.100 -0.033 0.000 0.728 27 G HN 0.279 nan 8.290 nan 0.000 0.508 28 V N -2.574 117.330 119.914 -0.017 0.000 2.667 28 V HA 0.849 4.969 4.120 -0.000 0.000 0.308 28 V C 0.209 176.313 176.094 0.016 0.000 1.048 28 V CA -0.923 61.382 62.300 0.008 0.000 0.928 28 V CB 2.115 33.955 31.823 0.028 0.000 1.004 28 V HN 0.398 nan 8.190 nan 0.000 0.444 29 E N 2.844 123.060 120.200 0.027 0.000 2.229 29 E HA 0.486 4.836 4.350 -0.000 0.000 0.283 29 E C -1.239 175.392 176.600 0.053 0.000 1.030 29 E CA -0.576 55.844 56.400 0.033 0.000 0.836 29 E CB 1.707 31.427 29.700 0.032 0.000 1.068 29 E HN 0.746 nan 8.360 nan 0.000 0.401 30 V N 6.527 126.474 119.914 0.054 0.000 2.350 30 V HA 0.197 4.317 4.120 -0.000 0.000 0.276 30 V C 0.014 176.167 176.094 0.098 0.000 1.028 30 V CA -0.743 61.604 62.300 0.079 0.000 0.860 30 V CB 1.169 33.017 31.823 0.041 0.000 0.990 30 V HN 0.634 nan 8.190 nan 0.000 0.453 31 I N 4.099 124.743 120.570 0.123 0.000 2.281 31 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 31 I C 0.287 176.513 176.117 0.182 0.000 1.085 31 I CA -0.271 61.108 61.300 0.130 0.000 1.257 31 I CB 0.729 38.791 38.000 0.104 0.000 1.430 31 I HN 0.582 nan 8.210 nan 0.000 0.489 32 D N 7.457 127.982 120.400 0.208 0.000 2.374 32 D HA 0.049 4.689 4.640 -0.000 0.000 0.240 32 D C 0.345 176.823 176.300 0.298 0.000 1.229 32 D CA -0.014 54.143 54.000 0.263 0.000 0.895 32 D CB 0.795 41.755 40.800 0.266 0.000 1.046 32 D HN 0.219 nan 8.370 nan 0.000 0.498 33 K N 3.146 123.683 120.400 0.228 0.000 2.994 33 K HA 0.367 4.687 4.320 -0.000 0.000 0.231 33 K C 0.829 177.506 176.600 0.127 0.000 1.174 33 K CA -0.267 56.138 56.287 0.197 0.000 1.221 33 K CB -0.035 32.519 32.500 0.090 0.000 1.166 33 K HN 0.723 nan 8.250 nan 0.000 0.453 34 G N 0.963 109.573 108.800 -0.316 0.000 2.888 34 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.441 34 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.441 34 G C 0.084 174.705 174.900 -0.465 0.000 1.461 34 G CA -0.024 44.331 45.100 -1.241 0.000 0.897 34 G HN 0.319 nan 8.290 nan 0.000 0.547 35 T N -1.437 112.743 114.554 -0.623 0.000 2.924 35 T HA 0.652 5.002 4.350 -0.000 0.000 0.301 35 T C 0.378 174.550 174.700 -0.880 0.000 1.120 35 T CA 0.380 62.057 62.100 -0.705 0.000 0.940 35 T CB 0.704 69.410 68.868 -0.270 0.000 1.591 35 T HN 0.801 nan 8.240 nan 0.000 0.578 36 W N 1.760 123.049 121.300 -0.019 0.000 2.075 36 W HA 0.441 5.101 4.660 0.000 0.000 0.332 36 W C 0.160 176.344 176.519 -0.559 0.000 0.905 36 W CA -0.587 56.726 57.345 -0.053 0.000 2.126 36 W CB -0.401 29.105 29.460 0.078 0.000 1.143 36 W HN 0.829 nan 8.180 nan 0.000 0.542 37 S N -1.008 114.097 115.700 -0.992 0.000 2.595 37 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 37 S C 0.450 174.518 174.600 -0.886 0.000 1.145 37 S CA -0.029 57.560 58.200 -1.019 0.000 0.825 37 S CB 1.179 64.200 63.200 -0.299 0.000 1.107 37 S HN -0.004 nan 8.310 nan 0.000 0.461 38 S N -0.390 115.058 115.700 -0.420 0.000 2.593 38 S HA 0.196 4.666 4.470 -0.000 0.000 0.217 38 S C 0.141 174.748 174.600 0.011 0.000 0.966 38 S CA -0.297 57.877 58.200 -0.043 0.000 0.914 38 S CB -0.710 62.559 63.200 0.115 0.000 0.776 38 S HN 0.723 nan 8.310 nan 0.000 0.523 39 E N 2.258 122.411 120.200 -0.077 0.000 2.384 39 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 39 E C 0.114 176.610 176.600 -0.174 0.000 1.012 39 E CA -0.376 55.974 56.400 -0.083 0.000 0.901 39 E CB 0.535 30.191 29.700 -0.072 0.000 0.967 39 E HN 0.354 nan 8.360 nan 0.000 0.435 40 R N 2.058 122.353 120.500 -0.342 0.000 2.537 40 R HA -0.024 4.316 4.340 -0.000 0.000 0.281 40 R C -0.260 175.738 176.300 -0.503 0.000 0.988 40 R CA 0.875 56.448 56.100 -0.879 0.000 1.077 40 R CB 0.467 30.427 30.300 -0.568 0.000 0.932 40 R HN 0.525 nan 8.270 nan 0.000 0.409 41 T N 1.580 115.855 114.554 -0.465 0.000 2.762 41 T HA 0.180 4.530 4.350 -0.000 0.000 0.301 41 T C -1.880 172.926 174.700 0.177 0.000 1.299 41 T CA -0.917 61.186 62.100 0.004 0.000 1.005 41 T CB 1.118 70.092 68.868 0.177 0.000 1.377 41 T HN 0.745 nan 8.240 nan 0.000 0.504 42 D N 2.260 122.789 120.400 0.216 0.000 2.280 42 D HA 0.168 4.808 4.640 -0.000 0.000 0.236 42 D C 1.102 177.566 176.300 0.273 0.000 1.082 42 D CA -0.573 53.513 54.000 0.144 0.000 0.834 42 D CB 0.948 41.736 40.800 -0.021 0.000 1.100 42 D HN 0.738 nan 8.370 nan 0.000 0.486 43 Y N 1.696 122.160 120.300 0.274 0.000 2.256 43 Y HA 0.036 4.586 4.550 -0.000 0.000 0.288 43 Y C -1.104 174.929 175.900 0.221 0.000 1.155 43 Y CA 0.471 58.730 58.100 0.264 0.000 1.203 43 Y CB -2.163 36.350 38.460 0.088 0.000 0.980 43 Y HN 0.255 nan 8.280 nan 0.000 0.530 44 P HA -0.218 nan 4.420 nan 0.000 0.217 44 P C 1.095 178.420 177.300 0.042 0.000 1.148 44 P CA 2.432 65.485 63.100 -0.078 0.000 0.828 44 P CB -0.179 31.378 31.700 -0.238 0.000 0.783 45 H N -1.528 117.482 119.070 -0.101 0.000 2.326 45 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 45 H C 1.658 176.808 175.328 -0.297 0.000 1.081 45 H CA 1.698 57.605 56.048 -0.236 0.000 1.334 45 H CB -0.936 28.571 29.762 -0.426 0.000 1.385 45 H HN 0.103 nan 8.280 nan 0.000 0.504 46 Y N 0.031 120.263 120.300 -0.113 0.000 2.242 46 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 46 Y C 2.830 178.612 175.900 -0.197 0.000 1.137 46 Y CA 0.902 58.881 58.100 -0.201 0.000 1.181 46 Y CB -0.660 37.743 38.460 -0.095 0.000 0.989 46 Y HN 0.405 nan 8.280 nan 0.000 0.527 47 A N -1.022 121.821 122.820 0.038 0.000 1.933 47 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 47 A C 2.453 179.963 177.584 -0.123 0.000 1.175 47 A CA 1.884 53.924 52.037 0.005 0.000 0.628 47 A CB -0.996 18.094 19.000 0.151 0.000 0.814 47 A HN 0.376 nan 8.150 nan 0.000 0.444 48 S N -1.271 114.355 115.700 -0.123 0.000 2.357 48 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 48 S C 2.249 176.600 174.600 -0.415 0.000 1.031 48 S CA 1.300 59.344 58.200 -0.259 0.000 0.982 48 S CB -0.327 62.896 63.200 0.038 0.000 0.853 48 S HN 0.566 nan 8.310 nan 0.000 0.458 49 Q N 0.750 120.322 119.800 -0.380 0.000 2.030 49 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 49 Q C 2.407 178.264 176.000 -0.238 0.000 0.986 49 Q CA 1.587 57.201 55.803 -0.315 0.000 0.843 49 Q CB -1.056 27.468 28.738 -0.357 0.000 0.904 49 Q HN 0.487 nan 8.270 nan 0.000 0.420 50 V N 1.082 120.863 119.914 -0.221 0.000 2.358 50 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 50 V C 2.406 178.369 176.094 -0.219 0.000 1.047 50 V CA 1.590 63.789 62.300 -0.168 0.000 1.035 50 V CB -1.142 30.591 31.823 -0.151 0.000 0.658 50 V HN 0.332 nan 8.190 nan 0.000 0.452 51 A N 0.056 122.660 122.820 -0.360 0.000 1.865 51 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 51 A C 2.213 179.511 177.584 -0.476 0.000 1.191 51 A CA 1.925 53.665 52.037 -0.496 0.000 0.623 51 A CB -0.623 17.779 19.000 -0.996 0.000 0.826 51 A HN 0.493 nan 8.150 nan 0.000 0.444 52 L N -0.908 119.991 121.223 -0.540 0.000 2.131 52 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 52 L C 3.058 179.838 176.870 -0.151 0.000 1.092 52 L CA 0.902 55.563 54.840 -0.299 0.000 0.759 52 L CB -0.534 41.390 42.059 -0.225 0.000 0.903 52 L HN 0.472 nan 8.230 nan 0.000 0.435 53 A N -0.265 122.472 122.820 -0.138 0.000 1.873 53 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 53 A C 2.327 179.883 177.584 -0.047 0.000 1.186 53 A CA 1.582 53.578 52.037 -0.067 0.000 0.616 53 A CB -0.794 18.178 19.000 -0.047 0.000 0.823 53 A HN 0.152 nan 8.150 nan 0.000 0.442 54 V N -0.005 119.875 119.914 -0.058 0.000 2.332 54 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 54 V C 3.044 179.127 176.094 -0.019 0.000 1.055 54 V CA 2.039 64.326 62.300 -0.022 0.000 1.038 54 V CB -1.206 30.609 31.823 -0.012 0.000 0.651 54 V HN 0.617 nan 8.190 nan 0.000 0.450 55 A N 0.414 123.210 122.820 -0.040 0.000 1.930 55 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 55 A C 2.226 179.808 177.584 -0.003 0.000 1.175 55 A CA 1.622 53.652 52.037 -0.012 0.000 0.627 55 A CB -0.974 18.023 19.000 -0.005 0.000 0.815 55 A HN 0.566 nan 8.150 nan 0.000 0.443 56 G N -1.524 107.269 108.800 -0.013 0.000 3.061 56 G HA2 0.342 4.302 3.960 -0.000 0.000 0.208 56 G HA3 0.342 4.302 3.960 -0.000 0.000 0.208 56 G C 1.173 176.074 174.900 0.002 0.000 1.175 56 G CA 0.530 45.629 45.100 -0.002 0.000 0.812 56 G HN 1.568 nan 8.290 nan 0.000 0.523 57 G N 0.937 109.738 108.800 0.002 0.000 2.212 57 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 57 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 57 G C 0.998 175.903 174.900 0.008 0.000 1.002 57 G CA 0.818 45.922 45.100 0.006 0.000 0.729 57 G HN 0.755 nan 8.290 nan 0.000 0.517 58 E N -1.252 118.952 120.200 0.007 0.000 2.502 58 E HA 0.423 4.773 4.350 -0.000 0.000 0.194 58 E C 0.680 177.291 176.600 0.018 0.000 1.062 58 E CA 0.467 56.874 56.400 0.012 0.000 0.867 58 E CB 0.639 30.346 29.700 0.011 0.000 0.888 58 E HN 0.643 nan 8.360 nan 0.000 0.510 59 V N 0.707 120.632 119.914 0.019 0.000 3.120 59 V HA 0.033 4.153 4.120 -0.000 0.000 0.303 59 V C -0.543 175.569 176.094 0.030 0.000 1.238 59 V CA -0.703 61.615 62.300 0.031 0.000 1.008 59 V CB 2.350 34.198 31.823 0.041 0.000 1.064 59 V HN 0.002 nan 8.190 nan 0.000 0.434 60 D N 2.691 123.111 120.400 0.033 0.000 2.183 60 D HA 0.192 4.832 4.640 -0.000 0.000 0.203 60 D C 0.546 176.866 176.300 0.034 0.000 0.969 60 D CA 1.665 55.676 54.000 0.018 0.000 0.842 60 D CB 0.581 41.381 40.800 -0.000 0.000 0.957 60 D HN 0.809 nan 8.370 nan 0.000 0.484 61 G N -1.350 107.505 108.800 0.093 0.000 2.600 61 G HA2 0.517 4.476 3.960 -0.000 0.000 0.293 61 G HA3 0.517 4.476 3.960 -0.000 0.000 0.293 61 G C -1.191 173.845 174.900 0.227 0.000 1.408 61 G CA -0.275 44.946 45.100 0.202 0.000 0.782 61 G HN 0.185 nan 8.290 nan 0.000 0.482 62 G N -0.916 108.049 108.800 0.275 0.000 2.571 62 G HA2 0.640 4.599 3.960 -0.000 0.000 0.304 62 G HA3 0.640 4.599 3.960 -0.000 0.000 0.304 62 G C -1.228 173.668 174.900 -0.008 0.000 1.314 62 G CA -0.596 44.565 45.100 0.101 0.000 0.975 62 G HN 0.613 nan 8.290 nan 0.000 0.485 63 I N 1.673 122.203 120.570 -0.066 0.000 2.447 63 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 63 I C -0.733 175.135 176.117 -0.414 0.000 1.023 63 I CA -0.536 60.652 61.300 -0.186 0.000 1.083 63 I CB 2.015 40.052 38.000 0.062 0.000 1.245 63 I HN 0.101 nan 8.210 nan 0.000 0.434 64 L N 7.171 128.097 121.223 -0.496 0.000 2.362 64 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 64 L C -0.779 175.658 176.870 -0.722 0.000 1.002 64 L CA -0.686 53.804 54.840 -0.584 0.000 0.818 64 L CB 2.512 44.343 42.059 -0.379 0.000 1.298 64 L HN 0.438 nan 8.230 nan 0.000 0.420 65 I N 2.249 122.411 120.570 -0.681 0.000 2.534 65 I HA 0.477 4.646 4.170 -0.000 0.000 0.288 65 I C -0.412 175.465 176.117 -0.400 0.000 1.077 65 I CA -0.516 60.408 61.300 -0.627 0.000 1.051 65 I CB 1.916 39.595 38.000 -0.534 0.000 1.234 65 I HN 0.734 nan 8.210 nan 0.000 0.425 66 C N 1.720 120.816 119.300 -0.339 0.000 3.259 66 C HA 0.755 5.215 4.460 -0.000 0.000 0.328 66 C C 1.748 176.603 174.990 -0.224 0.000 1.425 66 C CA 0.066 58.924 59.018 -0.267 0.000 1.465 66 C CB 0.969 28.539 27.740 -0.283 0.000 1.890 66 C HN 0.927 nan 8.230 nan 0.000 0.450 67 G N 0.023 108.702 108.800 -0.201 0.000 2.469 67 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.220 67 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.220 67 G C 1.345 176.174 174.900 -0.118 0.000 1.136 67 G CA 2.050 47.063 45.100 -0.145 0.000 0.759 67 G HN 0.926 nan 8.290 nan 0.000 0.562 68 T N -1.654 112.813 114.554 -0.145 0.000 2.999 68 T HA 0.390 4.740 4.350 -0.000 0.000 0.247 68 T C 1.887 176.505 174.700 -0.137 0.000 1.012 68 T CA 1.217 63.245 62.100 -0.119 0.000 1.048 68 T CB -0.098 68.697 68.868 -0.121 0.000 1.020 68 T HN 1.010 nan 8.240 nan 0.000 0.478 69 G N 0.498 109.173 108.800 -0.209 0.000 2.284 69 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.247 69 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.247 69 G C 1.174 175.942 174.900 -0.220 0.000 1.012 69 G CA 0.637 45.596 45.100 -0.235 0.000 0.618 69 G HN 0.451 nan 8.290 nan 0.000 0.521 70 V N 1.605 121.406 119.914 -0.189 0.000 2.261 70 V HA 0.017 4.137 4.120 -0.000 0.000 0.246 70 V C 3.136 179.108 176.094 -0.203 0.000 1.047 70 V CA 3.319 65.524 62.300 -0.159 0.000 1.015 70 V CB -1.248 30.504 31.823 -0.118 0.000 0.642 70 V HN 0.783 nan 8.190 nan 0.000 0.446 71 G N -0.530 108.065 108.800 -0.341 0.000 2.480 71 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 71 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 71 G C 1.688 176.341 174.900 -0.411 0.000 1.200 71 G CA 1.101 45.914 45.100 -0.478 0.000 0.782 71 G HN 0.474 nan 8.290 nan 0.000 0.554 72 I N 0.714 120.948 120.570 -0.560 0.000 2.335 72 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 72 I C 2.946 179.031 176.117 -0.053 0.000 1.129 72 I CA 1.615 62.837 61.300 -0.130 0.000 1.402 72 I CB -0.052 37.858 38.000 -0.150 0.000 1.069 72 I HN 0.300 nan 8.210 nan 0.000 0.424 73 S N 0.948 116.573 115.700 -0.124 0.000 2.356 73 S HA -0.186 4.283 4.470 -0.000 0.000 0.223 73 S C 2.009 176.599 174.600 -0.016 0.000 1.032 73 S CA 1.523 59.673 58.200 -0.083 0.000 1.005 73 S CB -0.421 62.716 63.200 -0.106 0.000 0.867 73 S HN 0.498 nan 8.310 nan 0.000 0.449 74 I N 1.842 122.406 120.570 -0.010 0.000 2.179 74 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 74 I C 2.973 179.135 176.117 0.076 0.000 1.088 74 I CA 1.159 62.475 61.300 0.027 0.000 1.357 74 I CB -0.762 37.253 38.000 0.025 0.000 1.051 74 I HN 0.432 nan 8.210 nan 0.000 0.409 75 A N 0.925 123.825 122.820 0.133 0.000 1.892 75 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 75 A C 2.544 180.285 177.584 0.262 0.000 1.188 75 A CA 2.279 54.429 52.037 0.190 0.000 0.631 75 A CB -0.943 18.226 19.000 0.282 0.000 0.822 75 A HN 0.471 nan 8.150 nan 0.000 0.447 76 A N -0.177 122.774 122.820 0.220 0.000 1.902 76 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 76 A C 1.865 179.605 177.584 0.260 0.000 1.181 76 A CA 1.720 53.903 52.037 0.243 0.000 0.623 76 A CB -0.838 18.196 19.000 0.057 0.000 0.818 76 A HN 0.707 nan 8.150 nan 0.000 0.443 77 N N -0.635 118.148 118.700 0.138 0.000 2.453 77 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 77 N C 1.179 176.740 175.510 0.085 0.000 1.041 77 N CA 0.533 53.641 53.050 0.096 0.000 0.900 77 N CB 0.061 38.576 38.487 0.047 0.000 0.961 77 N HN 0.201 nan 8.380 nan 0.000 0.443 78 K N 0.093 120.533 120.400 0.067 0.000 2.432 78 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 78 K C -0.303 176.202 176.600 -0.159 0.000 1.038 78 K CA 0.377 56.620 56.287 -0.074 0.000 0.986 78 K CB -0.099 32.300 32.500 -0.168 0.000 0.782 78 K HN 0.119 nan 8.250 nan 0.000 0.485 79 F N 1.010 120.960 119.950 0.000 0.000 2.384 79 F HA 0.291 4.818 4.527 -0.000 0.000 0.338 79 F C 0.841 176.641 175.800 0.001 0.000 1.103 79 F CA -1.106 56.893 58.000 -0.001 0.000 1.157 79 F CB 0.671 39.669 39.000 -0.005 0.000 1.167 79 F HN -0.163 nan 8.300 nan 0.000 0.529 80 A N 2.075 124.995 122.820 0.166 0.000 2.450 80 A HA 0.467 4.787 4.320 -0.000 0.000 0.255 80 A C 1.104 178.750 177.584 0.102 0.000 1.096 80 A CA 0.499 52.596 52.037 0.099 0.000 0.778 80 A CB -0.594 18.445 19.000 0.065 0.000 1.031 80 A HN 1.486 nan 8.150 nan 0.000 0.494 81 G N 1.308 110.150 108.800 0.070 0.000 2.194 81 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.236 81 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.236 81 G C 0.032 174.962 174.900 0.050 0.000 0.987 81 G CA 0.178 45.308 45.100 0.051 0.000 0.635 81 G HN 0.646 nan 8.290 nan 0.000 0.520 82 I N 0.666 121.281 120.570 0.075 0.000 2.437 82 I HA 0.599 4.769 4.170 -0.000 0.000 0.298 82 I C 0.529 176.682 176.117 0.059 0.000 0.984 82 I CA -0.788 60.553 61.300 0.069 0.000 1.214 82 I CB 1.558 39.617 38.000 0.098 0.000 1.365 82 I HN 0.109 nan 8.210 nan 0.000 0.469 83 R N 4.084 124.615 120.500 0.053 0.000 2.625 83 R HA 0.607 4.947 4.340 -0.000 0.000 0.286 83 R C -0.938 175.397 176.300 0.059 0.000 1.406 83 R CA -0.525 55.602 56.100 0.045 0.000 1.052 83 R CB 1.875 32.190 30.300 0.024 0.000 1.203 83 R HN 0.715 nan 8.270 nan 0.000 0.502 84 A N 2.181 125.021 122.820 0.033 0.000 2.305 84 A HA 0.562 4.882 4.320 -0.000 0.000 0.322 84 A C -0.527 177.042 177.584 -0.024 0.000 1.187 84 A CA -0.638 51.395 52.037 -0.005 0.000 0.825 84 A CB 1.609 20.590 19.000 -0.031 0.000 1.164 84 A HN 0.402 nan 8.150 nan 0.000 0.498 85 V N 3.827 123.703 119.914 -0.065 0.000 2.459 85 V HA 0.690 4.810 4.120 -0.000 0.000 0.295 85 V C -0.746 175.281 176.094 -0.113 0.000 1.029 85 V CA -0.469 61.792 62.300 -0.065 0.000 0.874 85 V CB 1.457 33.260 31.823 -0.033 0.000 0.985 85 V HN 1.047 nan 8.190 nan 0.000 0.438 86 V N 7.727 127.597 119.914 -0.072 0.000 2.555 86 V HA 0.914 5.034 4.120 -0.000 0.000 0.302 86 V C -0.207 175.868 176.094 -0.031 0.000 1.038 86 V CA 0.260 62.520 62.300 -0.066 0.000 0.887 86 V CB 1.229 33.006 31.823 -0.076 0.000 0.991 86 V HN 1.510 nan 8.190 nan 0.000 0.434 87 C N 3.059 122.355 119.300 -0.006 0.000 3.284 87 C HA 0.792 5.252 4.460 -0.000 0.000 0.348 87 C C 0.480 175.479 174.990 0.014 0.000 1.448 87 C CA 0.119 59.138 59.018 0.002 0.000 1.223 87 C CB 1.048 28.785 27.740 -0.004 0.000 1.588 87 C HN 1.219 nan 8.230 nan 0.000 0.451 88 S N -0.862 114.838 115.700 -0.001 0.000 2.937 88 S HA 0.538 5.008 4.470 -0.000 0.000 0.252 88 S C -0.505 174.076 174.600 -0.031 0.000 1.022 88 S CA 0.143 58.334 58.200 -0.015 0.000 1.079 88 S CB -0.429 62.766 63.200 -0.008 0.000 1.035 88 S HN 1.237 nan 8.310 nan 0.000 0.594 89 E N -0.432 119.756 120.200 -0.020 0.000 2.392 89 E HA 0.547 4.897 4.350 -0.000 0.000 0.279 89 E C -2.925 173.681 176.600 0.011 0.000 0.964 89 E CA -1.886 54.511 56.400 -0.006 0.000 0.777 89 E CB 0.028 29.741 29.700 0.022 0.000 1.249 89 E HN -0.115 nan 8.360 nan 0.000 0.449 90 P HA -0.176 nan 4.420 nan 0.000 0.215 90 P C 0.818 178.156 177.300 0.065 0.000 1.153 90 P CA 1.131 64.253 63.100 0.037 0.000 0.853 90 P CB -0.071 31.652 31.700 0.039 0.000 0.788 91 Y N 0.775 121.069 120.300 -0.010 0.000 2.081 91 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 91 Y C 2.408 178.300 175.900 -0.012 0.000 1.163 91 Y CA 2.083 60.176 58.100 -0.013 0.000 1.135 91 Y CB -0.933 37.516 38.460 -0.019 0.000 0.970 91 Y HN -0.123 nan 8.280 nan 0.000 0.498 92 S N 0.099 115.808 115.700 0.015 0.000 2.400 92 S HA -0.216 4.253 4.470 -0.000 0.000 0.232 92 S C 2.192 176.749 174.600 -0.072 0.000 1.025 92 S CA 0.963 59.132 58.200 -0.051 0.000 0.993 92 S CB -0.736 62.484 63.200 0.034 0.000 0.808 92 S HN 0.636 nan 8.310 nan 0.000 0.478 93 A N 1.187 123.998 122.820 -0.015 0.000 1.854 93 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 93 A C 2.105 179.760 177.584 0.119 0.000 1.192 93 A CA 1.497 53.591 52.037 0.095 0.000 0.611 93 A CB -0.767 18.300 19.000 0.112 0.000 0.832 93 A HN 0.511 nan 8.150 nan 0.000 0.442 94 Q N -0.978 118.813 119.800 -0.015 0.000 2.061 94 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 94 Q C 1.969 177.858 176.000 -0.185 0.000 0.984 94 Q CA 1.833 57.588 55.803 -0.080 0.000 0.846 94 Q CB -0.246 28.424 28.738 -0.114 0.000 0.902 94 Q HN 0.489 nan 8.270 nan 0.000 0.421 95 L N 0.562 121.557 121.223 -0.379 0.000 2.141 95 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 95 L C 2.404 179.101 176.870 -0.288 0.000 1.094 95 L CA 1.996 56.539 54.840 -0.495 0.000 0.763 95 L CB -0.485 41.115 42.059 -0.765 0.000 0.908 95 L HN 0.365 nan 8.230 nan 0.000 0.437 96 S N -1.429 114.194 115.700 -0.128 0.000 2.399 96 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 96 S C 2.126 176.739 174.600 0.022 0.000 1.022 96 S CA 0.567 58.760 58.200 -0.011 0.000 0.983 96 S CB -0.413 62.837 63.200 0.084 0.000 0.803 96 S HN 0.385 nan 8.310 nan 0.000 0.480 97 R N 1.336 121.842 120.500 0.011 0.000 2.055 97 R HA 0.127 4.466 4.340 -0.000 0.000 0.226 97 R C 2.702 179.036 176.300 0.057 0.000 1.135 97 R CA 1.427 57.507 56.100 -0.033 0.000 0.959 97 R CB -1.049 29.165 30.300 -0.144 0.000 0.854 97 R HN 0.593 nan 8.270 nan 0.000 0.431 98 Q N -0.286 119.536 119.800 0.037 0.000 2.077 98 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 98 Q C 1.769 177.947 176.000 0.296 0.000 0.989 98 Q CA 1.792 57.679 55.803 0.139 0.000 0.853 98 Q CB -0.132 28.621 28.738 0.025 0.000 0.907 98 Q HN 0.648 nan 8.270 nan 0.000 0.418 99 H N -1.765 117.225 119.070 -0.134 0.000 2.639 99 H HA 0.186 4.742 4.556 -0.000 0.000 0.267 99 H C 0.905 176.199 175.328 -0.057 0.000 0.958 99 H CA -0.036 55.787 56.048 -0.375 0.000 1.221 99 H CB 0.679 30.128 29.762 -0.522 0.000 1.446 99 H HN 0.203 nan 8.280 nan 0.000 0.512 100 N N 0.693 119.427 118.700 0.056 0.000 2.171 100 N HA -0.039 4.701 4.740 -0.000 0.000 0.212 100 N C -0.308 175.053 175.510 -0.248 0.000 1.184 100 N CA 0.281 53.301 53.050 -0.049 0.000 0.888 100 N CB 0.889 39.376 38.487 -0.000 0.000 1.038 100 N HN 0.183 nan 8.380 nan 0.000 0.517 101 D N 1.946 122.125 120.400 -0.369 0.000 2.735 101 D HA -0.138 4.502 4.640 -0.000 0.000 0.235 101 D C -0.511 175.670 176.300 -0.198 0.000 1.175 101 D CA 0.678 54.385 54.000 -0.487 0.000 0.683 101 D CB -1.148 38.977 40.800 -1.126 0.000 1.008 101 D HN 0.354 nan 8.370 nan 0.000 0.416 102 T N -1.154 113.384 114.554 -0.027 0.000 2.919 102 T HA 0.403 4.752 4.350 -0.000 0.000 0.302 102 T C 1.218 176.049 174.700 0.219 0.000 1.031 102 T CA -0.149 62.035 62.100 0.138 0.000 1.127 102 T CB 1.202 70.254 68.868 0.307 0.000 0.952 102 T HN 0.282 nan 8.240 nan 0.000 0.540 103 N N 0.434 119.287 118.700 0.256 0.000 2.171 103 N HA 0.269 5.008 4.740 -0.000 0.000 0.212 103 N C -0.703 175.086 175.510 0.465 0.000 1.184 103 N CA -0.448 52.777 53.050 0.291 0.000 0.888 103 N CB 0.500 39.053 38.487 0.111 0.000 1.038 103 N HN 0.462 nan 8.380 nan 0.000 0.517 104 V N 1.141 121.293 119.914 0.398 0.000 2.733 104 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 104 V C -1.103 174.783 176.094 -0.346 0.000 1.084 104 V CA -0.861 61.464 62.300 0.041 0.000 0.905 104 V CB 2.784 34.593 31.823 -0.023 0.000 1.010 104 V HN 0.194 nan 8.190 nan 0.000 0.424 105 L N 3.759 124.477 121.223 -0.841 0.000 2.362 105 L HA 1.001 5.341 4.340 -0.000 0.000 0.271 105 L C -0.489 176.089 176.870 -0.485 0.000 1.002 105 L CA -0.331 53.932 54.840 -0.961 0.000 0.818 105 L CB 1.965 42.965 42.059 -1.766 0.000 1.298 105 L HN 0.883 nan 8.230 nan 0.000 0.420 106 A N 3.747 126.387 122.820 -0.300 0.000 2.572 106 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 106 A C -1.570 175.959 177.584 -0.093 0.000 1.072 106 A CA -0.422 51.422 52.037 -0.321 0.000 0.691 106 A CB 1.740 20.564 19.000 -0.294 0.000 1.291 106 A HN 0.680 nan 8.150 nan 0.000 0.404 107 F N -1.069 118.773 119.950 -0.180 0.000 2.741 107 F HA 0.788 5.315 4.527 -0.001 0.000 0.313 107 F C 0.138 175.860 175.800 -0.129 0.000 1.153 107 F CA -0.830 57.087 58.000 -0.140 0.000 0.931 107 F CB 1.062 39.991 39.000 -0.119 0.000 1.335 107 F HN 0.849 nan 8.300 nan 0.000 0.460 108 G N -0.047 108.807 108.800 0.089 0.000 2.335 108 G HA2 0.440 4.400 3.960 -0.000 0.000 0.316 108 G HA3 0.440 4.400 3.960 -0.000 0.000 0.316 108 G C 0.397 175.326 174.900 0.048 0.000 1.129 108 G CA -0.192 44.901 45.100 -0.013 0.000 0.899 108 G HN 1.071 nan 8.290 nan 0.000 0.448 109 S N 2.411 118.107 115.700 -0.008 0.000 2.474 109 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 109 S C 1.761 176.357 174.600 -0.007 0.000 0.997 109 S CA 0.395 58.602 58.200 0.013 0.000 0.949 109 S CB 0.041 63.222 63.200 -0.033 0.000 0.766 109 S HN 0.405 nan 8.310 nan 0.000 0.517 110 R N 0.324 120.809 120.500 -0.025 0.000 2.334 110 R HA 0.416 4.756 4.340 -0.000 0.000 0.216 110 R C 1.376 177.665 176.300 -0.018 0.000 0.905 110 R CA 0.190 56.275 56.100 -0.026 0.000 1.064 110 R CB -0.462 29.814 30.300 -0.040 0.000 1.046 110 R HN 0.470 nan 8.270 nan 0.000 0.508 111 V N -0.173 119.737 119.914 -0.007 0.000 2.806 111 V HA 0.122 4.242 4.120 -0.000 0.000 0.239 111 V C 0.868 176.960 176.094 -0.004 0.000 1.113 111 V CA 0.438 62.735 62.300 -0.006 0.000 1.137 111 V CB 0.536 32.358 31.823 -0.003 0.000 0.865 111 V HN -0.019 nan 8.190 nan 0.000 0.482 112 V N -0.858 119.063 119.914 0.010 0.000 2.732 112 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 112 V C 0.448 176.532 176.094 -0.018 0.000 1.053 112 V CA -0.289 62.003 62.300 -0.014 0.000 0.957 112 V CB 0.872 32.673 31.823 -0.037 0.000 1.018 112 V HN 0.230 nan 8.190 nan 0.000 0.452 113 G N 0.874 109.649 108.800 -0.042 0.000 2.588 113 G HA2 0.396 4.356 3.960 -0.000 0.000 0.281 113 G HA3 0.396 4.356 3.960 -0.000 0.000 0.281 113 G C 0.331 175.194 174.900 -0.062 0.000 1.236 113 G CA -0.156 44.917 45.100 -0.044 0.000 0.969 113 G HN 0.984 nan 8.290 nan 0.000 0.504 114 L N -0.687 120.500 121.223 -0.060 0.000 2.027 114 L HA 0.028 4.367 4.340 -0.000 0.000 0.206 114 L C 2.573 179.368 176.870 -0.126 0.000 1.074 114 L CA 1.938 56.732 54.840 -0.077 0.000 0.745 114 L CB -0.551 41.471 42.059 -0.062 0.000 0.898 114 L HN 0.496 nan 8.230 nan 0.000 0.433 115 E N -0.150 119.983 120.200 -0.113 0.000 2.077 115 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 115 E C 2.335 178.847 176.600 -0.146 0.000 0.989 115 E CA 1.413 57.735 56.400 -0.130 0.000 0.800 115 E CB -0.592 29.051 29.700 -0.094 0.000 0.746 115 E HN 0.523 nan 8.360 nan 0.000 0.452 116 L N 0.303 121.448 121.223 -0.130 0.000 2.056 116 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 116 L C 2.290 179.030 176.870 -0.217 0.000 1.078 116 L CA 1.332 56.089 54.840 -0.138 0.000 0.749 116 L CB -0.385 41.608 42.059 -0.109 0.000 0.901 116 L HN 0.068 nan 8.230 nan 0.000 0.433 117 A N 0.039 122.692 122.820 -0.278 0.000 1.908 117 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 117 A C 2.243 179.551 177.584 -0.460 0.000 1.181 117 A CA 1.955 53.678 52.037 -0.522 0.000 0.627 117 A CB -0.424 18.310 19.000 -0.444 0.000 0.818 117 A HN 0.406 nan 8.150 nan 0.000 0.445 118 K N -1.260 118.947 120.400 -0.322 0.000 2.097 118 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 118 K C 2.130 178.609 176.600 -0.201 0.000 1.049 118 K CA 1.543 57.622 56.287 -0.347 0.000 0.933 118 K CB -0.248 31.899 32.500 -0.588 0.000 0.717 118 K HN 0.657 nan 8.250 nan 0.000 0.442 119 M N 0.911 120.410 119.600 -0.168 0.000 2.229 119 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 119 M C 1.784 178.047 176.300 -0.061 0.000 1.063 119 M CA 1.430 56.681 55.300 -0.081 0.000 1.114 119 M CB 0.061 32.617 32.600 -0.074 0.000 1.387 119 M HN 0.061 nan 8.290 nan 0.000 0.420 120 I N 0.058 120.545 120.570 -0.138 0.000 2.252 120 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 120 I C 2.369 178.463 176.117 -0.037 0.000 1.102 120 I CA 1.309 62.532 61.300 -0.128 0.000 1.385 120 I CB -0.616 37.209 38.000 -0.291 0.000 1.064 120 I HN 0.325 nan 8.210 nan 0.000 0.414 121 V N -1.453 118.426 119.914 -0.058 0.000 2.427 121 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 121 V C 1.969 178.194 176.094 0.219 0.000 1.051 121 V CA 1.787 64.169 62.300 0.137 0.000 1.048 121 V CB -0.849 31.081 31.823 0.180 0.000 0.666 121 V HN 0.250 nan 8.190 nan 0.000 0.456 122 D N 1.691 122.189 120.400 0.163 0.000 2.092 122 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 122 D C 2.350 178.721 176.300 0.119 0.000 0.994 122 D CA 2.244 56.334 54.000 0.151 0.000 0.828 122 D CB -0.592 40.285 40.800 0.127 0.000 0.963 122 D HN 0.572 nan 8.370 nan 0.000 0.450 123 A N -0.028 122.855 122.820 0.104 0.000 1.940 123 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 123 A C 2.160 179.823 177.584 0.131 0.000 1.176 123 A CA 1.591 53.682 52.037 0.090 0.000 0.631 123 A CB -1.118 17.924 19.000 0.069 0.000 0.814 123 A HN 0.408 nan 8.150 nan 0.000 0.446 124 W N 0.338 121.632 121.300 -0.009 0.000 2.407 124 W HA -0.019 4.641 4.660 -0.000 0.000 0.305 124 W C 1.867 178.392 176.519 0.011 0.000 1.196 124 W CA 1.567 58.910 57.345 -0.003 0.000 1.311 124 W CB -0.393 29.076 29.460 0.016 0.000 1.135 124 W HN 0.236 nan 8.180 nan 0.000 0.514 125 L N 0.108 121.397 121.223 0.110 0.000 2.017 125 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 125 L C 2.590 179.387 176.870 -0.121 0.000 1.073 125 L CA 1.664 56.463 54.840 -0.068 0.000 0.745 125 L CB -1.504 40.601 42.059 0.077 0.000 0.894 125 L HN 0.200 nan 8.230 nan 0.000 0.432 126 G N -0.532 108.242 108.800 -0.044 0.000 2.484 126 G HA2 0.072 4.032 3.960 -0.000 0.000 0.218 126 G HA3 0.072 4.032 3.960 -0.000 0.000 0.218 126 G C 0.786 175.645 174.900 -0.067 0.000 1.130 126 G CA 0.434 45.508 45.100 -0.044 0.000 0.784 126 G HN 0.403 nan 8.290 nan 0.000 0.543 127 A N -0.712 122.050 122.820 -0.097 0.000 2.406 127 A HA 0.615 4.935 4.320 -0.000 0.000 0.243 127 A C 0.077 177.595 177.584 -0.111 0.000 1.082 127 A CA 0.020 52.001 52.037 -0.093 0.000 0.786 127 A CB 0.484 19.424 19.000 -0.100 0.000 1.029 127 A HN 0.340 nan 8.150 nan 0.000 0.495 128 Q N -0.566 119.203 119.800 -0.052 0.000 2.359 128 Q HA 0.411 4.751 4.340 -0.000 0.000 0.274 128 Q C -1.700 174.340 176.000 0.068 0.000 1.074 128 Q CA -0.758 55.035 55.803 -0.016 0.000 0.810 128 Q CB 1.749 30.480 28.738 -0.012 0.000 1.342 128 Q HN 0.748 nan 8.270 nan 0.000 0.427 129 Y N 2.269 122.534 120.300 -0.057 0.000 2.610 129 Y HA -0.015 4.535 4.550 -0.001 0.000 0.332 129 Y C 0.233 176.142 175.900 0.015 0.000 1.201 129 Y CA 0.862 58.950 58.100 -0.021 0.000 1.465 129 Y CB 0.865 39.315 38.460 -0.017 0.000 1.283 129 Y HN 0.768 nan 8.280 nan 0.000 0.563 130 E N 3.941 123.993 120.200 -0.248 0.000 2.474 130 E HA 0.189 4.539 4.350 -0.000 0.000 0.194 130 E C 1.435 177.733 176.600 -0.504 0.000 1.041 130 E CA 0.339 56.577 56.400 -0.270 0.000 0.874 130 E CB 0.042 29.732 29.700 -0.017 0.000 0.914 130 E HN 1.068 nan 8.360 nan 0.000 0.498 131 G N 1.368 109.397 108.800 -1.285 0.000 2.614 131 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.303 131 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.303 131 G C 0.834 175.565 174.900 -0.283 0.000 1.270 131 G CA 0.113 44.718 45.100 -0.824 0.000 0.988 131 G HN 0.761 nan 8.290 nan 0.000 0.551 132 G N -0.242 108.442 108.800 -0.194 0.000 2.596 132 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.304 132 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.304 132 G C 1.457 176.248 174.900 -0.181 0.000 1.189 132 G CA 2.833 47.831 45.100 -0.169 0.000 0.986 132 G HN 2.145 nan 8.290 nan 0.000 0.548 133 R N 0.932 121.244 120.500 -0.314 0.000 2.189 133 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 133 R C 2.127 178.272 176.300 -0.257 0.000 1.092 133 R CA 2.278 58.197 56.100 -0.302 0.000 0.989 133 R CB -0.662 29.419 30.300 -0.366 0.000 0.876 133 R HN 0.795 nan 8.270 nan 0.000 0.457 134 H N 0.545 119.596 119.070 -0.032 0.000 2.495 134 H HA 0.020 4.576 4.556 -0.001 0.000 0.287 134 H C 2.708 178.131 175.328 0.159 0.000 1.033 134 H CA 1.503 57.590 56.048 0.065 0.000 1.307 134 H CB -0.033 29.806 29.762 0.128 0.000 1.401 134 H HN 0.527 nan 8.280 nan 0.000 0.555 135 Q N 1.491 121.428 119.800 0.227 0.000 2.181 135 Q HA -0.225 4.115 4.340 -0.000 0.000 0.205 135 Q C 1.942 178.021 176.000 0.133 0.000 0.980 135 Q CA 1.891 57.829 55.803 0.225 0.000 0.862 135 Q CB -0.652 28.167 28.738 0.134 0.000 0.905 135 Q HN 0.714 nan 8.270 nan 0.000 0.429 136 Q N -0.709 119.141 119.800 0.083 0.000 2.079 136 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 136 Q C 2.414 178.453 176.000 0.066 0.000 0.974 136 Q CA 1.327 57.163 55.803 0.055 0.000 0.840 136 Q CB 0.041 28.794 28.738 0.024 0.000 0.898 136 Q HN 0.499 nan 8.270 nan 0.000 0.430 137 R N 0.147 120.702 120.500 0.092 0.000 2.066 137 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 137 R C 2.250 178.598 176.300 0.081 0.000 1.131 137 R CA 0.986 57.142 56.100 0.092 0.000 0.955 137 R CB -0.902 29.475 30.300 0.129 0.000 0.851 137 R HN 0.076 nan 8.270 nan 0.000 0.432 138 V N 0.640 120.613 119.914 0.098 0.000 2.427 138 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 138 V C 2.078 178.198 176.094 0.043 0.000 1.051 138 V CA 1.853 64.184 62.300 0.052 0.000 1.048 138 V CB -0.426 31.411 31.823 0.023 0.000 0.666 138 V HN 0.294 nan 8.190 nan 0.000 0.456 139 E N 0.365 120.600 120.200 0.059 0.000 2.110 139 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 139 E C 2.223 178.844 176.600 0.036 0.000 0.988 139 E CA 1.350 57.778 56.400 0.046 0.000 0.804 139 E CB -0.329 29.401 29.700 0.050 0.000 0.745 139 E HN 0.579 nan 8.360 nan 0.000 0.458 140 A N 0.408 123.251 122.820 0.039 0.000 1.898 140 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 140 A C 2.159 179.760 177.584 0.028 0.000 1.181 140 A CA 1.154 53.210 52.037 0.032 0.000 0.620 140 A CB -0.551 18.470 19.000 0.036 0.000 0.819 140 A HN 0.299 nan 8.150 nan 0.000 0.442 141 I N -0.189 120.399 120.570 0.030 0.000 2.361 141 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 141 I C 2.235 178.364 176.117 0.022 0.000 1.133 141 I CA 1.646 62.961 61.300 0.025 0.000 1.413 141 I CB -0.554 37.461 38.000 0.024 0.000 1.073 141 I HN 0.239 nan 8.210 nan 0.000 0.424 142 T N 0.655 115.222 114.554 0.022 0.000 2.995 142 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 142 T C 2.027 176.738 174.700 0.019 0.000 1.091 142 T CA 1.080 63.193 62.100 0.021 0.000 1.128 142 T CB -0.104 68.777 68.868 0.021 0.000 0.891 142 T HN 0.455 nan 8.240 nan 0.000 0.492 143 A N 1.729 124.561 122.820 0.019 0.000 1.897 143 A HA 0.047 4.366 4.320 -0.000 0.000 0.215 143 A C 2.244 179.836 177.584 0.014 0.000 1.181 143 A CA 0.863 52.910 52.037 0.017 0.000 0.620 143 A CB -0.601 18.410 19.000 0.018 0.000 0.821 143 A HN 0.505 nan 8.150 nan 0.000 0.443 144 I N 0.032 120.611 120.570 0.014 0.000 2.226 144 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 144 I C 1.385 177.507 176.117 0.008 0.000 1.100 144 I CA 1.231 62.537 61.300 0.011 0.000 1.374 144 I CB -1.099 36.908 38.000 0.012 0.000 1.057 144 I HN 0.392 nan 8.210 nan 0.000 0.413 145 E N 2.227 122.434 120.200 0.010 0.000 2.404 145 E HA -0.179 4.171 4.350 -0.000 0.000 0.211 145 E C 0.660 177.263 176.600 0.005 0.000 1.289 145 E CA 0.067 56.472 56.400 0.008 0.000 1.015 145 E CB -0.462 29.247 29.700 0.016 0.000 0.999 145 E HN 0.645 nan 8.360 nan 0.000 0.573 146 Q N 0.000 119.802 119.800 0.004 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 146 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481