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 1mq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSFD EAGL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 T N 3.335 117.894 114.554 0.008 0.000 2.928 3 T HA 0.346 4.698 4.350 0.002 0.000 0.305 3 T C -0.108 174.597 174.700 0.010 0.000 1.035 3 T CA 0.799 62.905 62.100 0.010 0.000 1.145 3 T CB 0.947 69.821 68.868 0.010 0.000 0.963 3 T HN 0.357 nan 8.240 nan 0.000 0.545 4 T N 3.553 118.115 114.554 0.012 0.000 2.882 4 T HA 0.459 4.811 4.350 0.002 0.000 0.287 4 T C -0.376 174.331 174.700 0.012 0.000 0.992 4 T CA -0.585 61.522 62.100 0.011 0.000 1.076 4 T CB 0.729 69.604 68.868 0.011 0.000 0.961 4 T HN 0.336 nan 8.240 nan 0.000 0.490 5 L N 3.704 124.933 121.223 0.010 0.000 2.353 5 L HA 0.684 5.025 4.340 0.002 0.000 0.270 5 L C 0.024 176.900 176.870 0.011 0.000 1.003 5 L CA -0.599 54.248 54.840 0.011 0.000 0.862 5 L CB 0.292 42.356 42.059 0.008 0.000 1.221 5 L HN 0.735 nan 8.230 nan 0.000 0.430 6 A N 5.850 128.677 122.820 0.011 0.000 2.492 6 A HA 0.476 4.797 4.320 0.002 0.000 0.254 6 A C -0.320 177.268 177.584 0.007 0.000 1.091 6 A CA 0.064 52.106 52.037 0.008 0.000 0.768 6 A CB -0.038 18.966 19.000 0.006 0.000 1.028 6 A HN 0.803 nan 8.150 nan 0.000 0.498 7 I N 3.004 123.578 120.570 0.007 0.000 2.582 7 I HA 0.550 4.722 4.170 0.002 0.000 0.292 7 I C -1.275 174.845 176.117 0.005 0.000 1.066 7 I CA -0.798 60.507 61.300 0.008 0.000 1.053 7 I CB 2.136 40.146 38.000 0.017 0.000 1.241 7 I HN 0.351 nan 8.210 nan 0.000 0.421 8 V N 7.351 127.266 119.914 0.002 0.000 2.417 8 V HA 0.470 4.591 4.120 0.002 0.000 0.291 8 V C 0.094 176.191 176.094 0.005 0.000 1.024 8 V CA -0.674 61.625 62.300 -0.002 0.000 0.861 8 V CB 1.661 33.476 31.823 -0.013 0.000 0.985 8 V HN 0.638 nan 8.190 nan 0.000 0.436 9 R N 4.290 124.794 120.500 0.006 0.000 2.419 9 R HA 0.336 4.678 4.340 0.002 0.000 0.305 9 R C 0.932 177.234 176.300 0.005 0.000 1.242 9 R CA -0.257 55.850 56.100 0.011 0.000 1.105 9 R CB 0.390 30.694 30.300 0.006 0.000 1.116 9 R HN 0.697 nan 8.270 nan 0.000 0.523 10 L N 0.480 121.707 121.223 0.007 0.000 2.131 10 L HA -0.133 4.208 4.340 0.002 0.000 0.210 10 L C 0.988 177.861 176.870 0.004 0.000 1.092 10 L CA 1.272 56.113 54.840 0.003 0.000 0.759 10 L CB -0.088 41.974 42.059 0.005 0.000 0.903 10 L HN 0.480 nan 8.230 nan 0.000 0.435 11 D N 0.202 120.607 120.400 0.008 0.000 2.460 11 D HA 0.143 4.784 4.640 0.002 0.000 0.232 11 D C -1.721 174.575 176.300 -0.006 0.000 1.079 11 D CA -1.948 52.054 54.000 0.003 0.000 0.864 11 D CB 1.634 42.441 40.800 0.010 0.000 1.048 11 D HN -0.041 nan 8.370 nan 0.000 0.523 12 P HA -0.021 nan 4.420 nan 0.000 0.228 12 P C 1.169 178.450 177.300 -0.031 0.000 1.151 12 P CA 0.324 63.413 63.100 -0.018 0.000 0.770 12 P CB 0.306 31.997 31.700 -0.015 0.000 0.786 13 G N -0.307 108.474 108.800 -0.032 0.000 2.650 13 G HA2 0.054 4.015 3.960 0.002 0.000 0.214 13 G HA3 0.054 4.015 3.960 0.002 0.000 0.214 13 G C 0.725 175.580 174.900 -0.075 0.000 1.136 13 G CA -0.009 45.065 45.100 -0.045 0.000 0.789 13 G HN 0.225 nan 8.290 nan 0.000 0.536 14 L N 0.571 121.744 121.223 -0.084 0.000 2.360 14 L HA 0.373 4.714 4.340 0.002 0.000 0.271 14 L C -2.192 174.550 176.870 -0.213 0.000 1.057 14 L CA -2.134 52.608 54.840 -0.164 0.000 0.803 14 L CB 1.690 43.685 42.059 -0.106 0.000 1.207 14 L HN -0.142 nan 8.230 nan 0.000 0.445 15 P HA 0.085 nan 4.420 nan 0.000 0.271 15 P C -0.684 176.532 177.300 -0.139 0.000 1.218 15 P CA -0.503 62.403 63.100 -0.324 0.000 0.780 15 P CB 0.583 31.969 31.700 -0.523 0.000 0.901 16 L N 5.594 126.807 121.223 -0.016 0.000 2.410 16 L HA 0.298 4.639 4.340 0.002 0.000 0.273 16 L C -2.179 174.791 176.870 0.166 0.000 1.152 16 L CA -1.594 53.284 54.840 0.064 0.000 0.855 16 L CB -0.434 41.645 42.059 0.033 0.000 1.129 16 L HN 0.313 nan 8.230 nan 0.000 0.463 17 P HA 0.173 nan 4.420 nan 0.000 0.267 17 P C -1.426 175.930 177.300 0.093 0.000 1.200 17 P CA 0.014 63.224 63.100 0.183 0.000 0.772 17 P CB 0.684 32.433 31.700 0.082 0.000 0.855 18 S N 1.354 117.090 115.700 0.060 0.000 2.556 18 S HA 0.506 4.977 4.470 0.002 0.000 0.271 18 S C -0.899 173.691 174.600 -0.017 0.000 1.135 18 S CA -1.152 57.061 58.200 0.022 0.000 0.858 18 S CB 1.639 64.858 63.200 0.031 0.000 1.114 18 S HN 0.342 nan 8.310 nan 0.000 0.468 19 R N 0.913 121.399 120.500 -0.024 0.000 2.210 19 R HA 0.543 4.885 4.340 0.002 0.000 0.338 19 R C 1.356 177.608 176.300 -0.081 0.000 1.062 19 R CA 0.170 56.247 56.100 -0.040 0.000 0.902 19 R CB 0.413 30.702 30.300 -0.018 0.000 1.050 19 R HN 0.897 nan 8.270 nan 0.000 0.461 20 A N 4.573 127.306 122.820 -0.144 0.000 1.908 20 A HA -0.114 4.207 4.320 0.002 0.000 0.218 20 A C 0.318 177.577 177.584 -0.542 0.000 1.181 20 A CA 1.223 53.054 52.037 -0.343 0.000 0.627 20 A CB -0.136 18.620 19.000 -0.405 0.000 0.818 20 A HN 0.703 nan 8.150 nan 0.000 0.445 21 H N -1.632 117.438 119.070 0.001 0.000 2.717 21 H HA 0.184 4.742 4.556 0.002 0.000 0.366 21 H C -0.203 175.125 175.328 -0.001 0.000 1.132 21 H CA -0.713 55.335 56.048 0.001 0.000 1.180 21 H CB 1.308 31.070 29.762 0.000 0.000 1.678 21 H HN 0.219 nan 8.280 nan 0.000 0.537 22 D N 2.316 122.787 120.400 0.118 0.000 2.170 22 D HA -0.143 4.498 4.640 0.002 0.000 0.193 22 D C 1.743 178.074 176.300 0.051 0.000 1.004 22 D CA 1.850 55.887 54.000 0.062 0.000 0.860 22 D CB -0.067 40.762 40.800 0.049 0.000 0.931 22 D HN 0.798 nan 8.370 nan 0.000 0.448 23 G N 0.158 108.995 108.800 0.062 0.000 3.042 23 G HA2 -0.053 3.908 3.960 0.002 0.000 0.212 23 G HA3 -0.053 3.908 3.960 0.002 0.000 0.212 23 G C 0.081 175.005 174.900 0.040 0.000 1.166 23 G CA -0.273 44.850 45.100 0.039 0.000 0.767 23 G HN 0.042 nan 8.290 nan 0.000 0.546 24 D N 0.604 121.042 120.400 0.065 0.000 2.493 24 D HA 0.318 4.959 4.640 0.002 0.000 0.240 24 D C 1.504 177.813 176.300 0.016 0.000 1.142 24 D CA 0.448 54.479 54.000 0.053 0.000 0.872 24 D CB 1.543 42.383 40.800 0.067 0.000 1.173 24 D HN 0.082 nan 8.370 nan 0.000 0.467 25 A N 2.832 125.655 122.820 0.005 0.000 1.933 25 A HA 0.172 4.494 4.320 0.002 0.000 0.218 25 A C 1.195 178.749 177.584 -0.051 0.000 1.175 25 A CA 1.576 53.601 52.037 -0.020 0.000 0.628 25 A CB -0.284 18.706 19.000 -0.018 0.000 0.814 25 A HN 0.547 nan 8.150 nan 0.000 0.444 26 G N -1.951 106.816 108.800 -0.054 0.000 2.714 26 G HA2 0.544 4.505 3.960 0.002 0.000 0.292 26 G HA3 0.544 4.505 3.960 0.002 0.000 0.292 26 G C -0.817 174.046 174.900 -0.062 0.000 1.308 26 G CA 0.133 45.185 45.100 -0.080 0.000 0.964 26 G HN 0.969 nan 8.290 nan 0.000 0.484 27 V N -1.634 118.236 119.914 -0.073 0.000 2.555 27 V HA 0.560 4.681 4.120 0.002 0.000 0.302 27 V C -0.990 175.036 176.094 -0.113 0.000 1.038 27 V CA -1.262 60.994 62.300 -0.074 0.000 0.887 27 V CB 1.804 33.599 31.823 -0.048 0.000 0.991 27 V HN 0.500 nan 8.190 nan 0.000 0.434 28 D N 3.824 124.125 120.400 -0.164 0.000 2.389 28 D HA 0.462 5.103 4.640 0.002 0.000 0.247 28 D C -0.172 175.886 176.300 -0.403 0.000 1.128 28 D CA 0.386 54.221 54.000 -0.275 0.000 0.884 28 D CB 1.536 42.128 40.800 -0.347 0.000 1.194 28 D HN 0.574 nan 8.370 nan 0.000 0.441 29 L N 2.186 123.206 121.223 -0.339 0.000 2.331 29 L HA 0.382 4.723 4.340 0.002 0.000 0.275 29 L C -0.373 176.287 176.870 -0.350 0.000 1.022 29 L CA -0.938 53.747 54.840 -0.258 0.000 0.812 29 L CB 0.734 42.743 42.059 -0.082 0.000 1.257 29 L HN 0.300 nan 8.230 nan 0.000 0.435 30 Y N -0.072 120.235 120.300 0.012 0.000 2.534 30 Y HA 0.348 4.899 4.550 0.002 0.000 0.329 30 Y C 0.564 176.476 175.900 0.019 0.000 1.154 30 Y CA -0.547 57.562 58.100 0.015 0.000 1.192 30 Y CB 1.709 40.178 38.460 0.014 0.000 1.275 30 Y HN 0.438 nan 8.280 nan 0.000 0.491 31 S N 0.184 116.001 115.700 0.195 0.000 2.499 31 S HA 0.548 5.019 4.470 0.002 0.000 0.279 31 S C 0.588 175.255 174.600 0.111 0.000 1.219 31 S CA -0.174 58.098 58.200 0.120 0.000 1.062 31 S CB 0.762 64.018 63.200 0.093 0.000 0.978 31 S HN 0.816 nan 8.310 nan 0.000 0.489 32 A N 3.719 126.588 122.820 0.082 0.000 2.218 32 A HA 0.271 4.593 4.320 0.002 0.000 0.209 32 A C 0.575 178.188 177.584 0.048 0.000 1.168 32 A CA 0.120 52.192 52.037 0.059 0.000 0.804 32 A CB -0.189 18.840 19.000 0.049 0.000 0.834 32 A HN 0.895 nan 8.150 nan 0.000 0.482 33 E N -0.310 119.922 120.200 0.055 0.000 2.369 33 E HA 0.437 4.789 4.350 0.002 0.000 0.270 33 E C -1.866 174.771 176.600 0.062 0.000 0.909 33 E CA -1.066 55.363 56.400 0.048 0.000 0.775 33 E CB 1.082 30.806 29.700 0.041 0.000 1.270 33 E HN 0.022 nan 8.360 nan 0.000 0.445 34 D N 1.266 121.701 120.400 0.059 0.000 2.249 34 D HA 0.389 5.030 4.640 0.002 0.000 0.246 34 D C -0.684 175.658 176.300 0.071 0.000 1.114 34 D CA -0.195 53.857 54.000 0.086 0.000 0.854 34 D CB 1.893 42.734 40.800 0.069 0.000 1.132 34 D HN 0.200 nan 8.370 nan 0.000 0.461 35 V N 1.865 121.825 119.914 0.076 0.000 2.932 35 V HA 0.260 4.381 4.120 0.002 0.000 0.307 35 V C -0.362 175.758 176.094 0.043 0.000 1.147 35 V CA -0.891 61.439 62.300 0.050 0.000 0.951 35 V CB 2.697 34.542 31.823 0.037 0.000 1.031 35 V HN 0.430 nan 8.190 nan 0.000 0.426 36 E N 3.373 123.594 120.200 0.033 0.000 2.155 36 E HA 0.588 4.940 4.350 0.002 0.000 0.264 36 E C -1.553 175.055 176.600 0.013 0.000 0.886 36 E CA -0.612 55.802 56.400 0.022 0.000 0.752 36 E CB 1.476 31.193 29.700 0.029 0.000 1.133 36 E HN 0.621 nan 8.360 nan 0.000 0.414 37 L N 3.876 125.101 121.223 0.004 0.000 2.255 37 L HA 0.488 4.829 4.340 0.002 0.000 0.289 37 L C 0.409 177.279 176.870 -0.000 0.000 1.046 37 L CA -0.635 54.207 54.840 0.002 0.000 0.816 37 L CB 1.219 43.277 42.059 -0.001 0.000 1.197 37 L HN 0.554 nan 8.230 nan 0.000 0.427 38 A N 5.651 128.472 122.820 0.002 0.000 2.366 38 A HA 0.485 4.806 4.320 0.002 0.000 0.249 38 A C -2.280 175.303 177.584 -0.001 0.000 1.084 38 A CA -1.247 50.791 52.037 0.001 0.000 0.794 38 A CB -0.290 18.712 19.000 0.003 0.000 1.034 38 A HN 0.459 nan 8.150 nan 0.000 0.491 39 P HA 0.138 nan 4.420 nan 0.000 0.260 39 P C 0.991 178.289 177.300 -0.003 0.000 1.172 39 P CA 2.273 65.371 63.100 -0.003 0.000 0.760 39 P CB 0.296 31.995 31.700 -0.003 0.000 0.773 40 G N 2.472 111.270 108.800 -0.004 0.000 2.184 40 G HA2 -0.292 3.669 3.960 0.002 0.000 0.264 40 G HA3 -0.292 3.669 3.960 0.002 0.000 0.264 40 G C 0.289 175.187 174.900 -0.003 0.000 0.975 40 G CA -0.216 44.881 45.100 -0.004 0.000 0.642 40 G HN 0.535 nan 8.290 nan 0.000 0.536 41 R N 0.180 120.679 120.500 -0.002 0.000 2.532 41 R HA 0.691 5.033 4.340 0.002 0.000 0.272 41 R C 0.833 177.133 176.300 -0.001 0.000 1.032 41 R CA -0.364 55.736 56.100 -0.000 0.000 1.089 41 R CB 0.787 31.088 30.300 0.002 0.000 1.098 41 R HN 0.595 nan 8.270 nan 0.000 0.526 42 R N -0.146 120.354 120.500 0.000 0.000 2.912 42 R HA 0.870 5.212 4.340 0.002 0.000 0.262 42 R C -1.513 174.790 176.300 0.004 0.000 1.057 42 R CA -1.059 55.041 56.100 0.001 0.000 0.981 42 R CB 1.889 32.188 30.300 -0.001 0.000 1.201 42 R HN 0.594 nan 8.270 nan 0.000 0.484 43 A N 1.034 123.857 122.820 0.005 0.000 2.594 43 A HA 0.444 4.766 4.320 0.002 0.000 0.296 43 A C -1.942 175.648 177.584 0.010 0.000 1.061 43 A CA -0.787 51.255 52.037 0.009 0.000 0.689 43 A CB 1.906 20.913 19.000 0.012 0.000 1.280 43 A HN 0.551 nan 8.150 nan 0.000 0.406 44 L N 2.550 123.781 121.223 0.012 0.000 2.268 44 L HA 0.587 4.928 4.340 0.002 0.000 0.289 44 L C -0.751 176.132 176.870 0.022 0.000 1.064 44 L CA -0.075 54.774 54.840 0.014 0.000 0.824 44 L CB 0.810 42.877 42.059 0.014 0.000 1.202 44 L HN 0.447 nan 8.230 nan 0.000 0.433 45 V N 5.935 125.863 119.914 0.024 0.000 2.427 45 V HA 0.473 4.594 4.120 0.002 0.000 0.286 45 V C 0.504 176.621 176.094 0.040 0.000 1.034 45 V CA -0.800 61.519 62.300 0.031 0.000 0.893 45 V CB 1.410 33.251 31.823 0.031 0.000 0.982 45 V HN 0.623 nan 8.190 nan 0.000 0.452 46 R N 2.135 122.662 120.500 0.044 0.000 2.438 46 R HA 0.276 4.617 4.340 0.002 0.000 0.287 46 R C 1.187 177.523 176.300 0.060 0.000 1.077 46 R CA 0.360 56.491 56.100 0.052 0.000 1.034 46 R CB 0.702 31.030 30.300 0.047 0.000 0.993 46 R HN 0.921 nan 8.270 nan 0.000 0.459 47 T N -1.268 113.326 114.554 0.066 0.000 3.044 47 T HA 0.141 4.492 4.350 0.002 0.000 0.250 47 T C 1.371 176.122 174.700 0.085 0.000 1.081 47 T CA 0.259 62.406 62.100 0.079 0.000 1.040 47 T CB 0.431 69.342 68.868 0.071 0.000 0.962 47 T HN 0.802 nan 8.240 nan 0.000 0.506 48 G N 1.142 109.981 108.800 0.065 0.000 2.153 48 G HA2 -0.175 3.786 3.960 0.002 0.000 0.252 48 G HA3 -0.175 3.786 3.960 0.002 0.000 0.252 48 G C 0.138 175.067 174.900 0.048 0.000 0.994 48 G CA 0.511 45.642 45.100 0.051 0.000 0.698 48 G HN 1.651 nan 8.290 nan 0.000 0.521 49 V N -3.912 116.034 119.914 0.053 0.000 3.078 49 V HA 1.029 5.150 4.120 0.002 0.000 0.311 49 V C -0.092 176.021 176.094 0.031 0.000 1.138 49 V CA -0.486 61.840 62.300 0.043 0.000 1.007 49 V CB 1.970 33.828 31.823 0.058 0.000 1.045 49 V HN 1.918 nan 8.190 nan 0.000 0.432 50 A N 2.124 124.950 122.820 0.009 0.000 2.475 50 A HA 1.019 5.340 4.320 0.002 0.000 0.301 50 A C -0.558 177.020 177.584 -0.010 0.000 1.059 50 A CA -0.157 51.867 52.037 -0.021 0.000 0.710 50 A CB 1.959 20.917 19.000 -0.069 0.000 1.288 50 A HN 2.449 nan 8.150 nan 0.000 0.408 51 V N -2.191 117.719 119.914 -0.007 0.000 3.130 51 V HA 0.958 5.079 4.120 0.002 0.000 0.310 51 V C -0.104 175.992 176.094 0.003 0.000 1.158 51 V CA -0.410 61.894 62.300 0.007 0.000 1.029 51 V CB 1.704 33.543 31.823 0.026 0.000 1.057 51 V HN 1.969 nan 8.190 nan 0.000 0.436 52 A N 2.056 124.883 122.820 0.011 0.000 2.786 52 A HA 0.719 5.040 4.320 0.002 0.000 0.346 52 A C -0.254 177.350 177.584 0.034 0.000 1.265 52 A CA -0.491 51.558 52.037 0.019 0.000 0.858 52 A CB 0.067 19.075 19.000 0.013 0.000 1.118 52 A HN 1.175 nan 8.150 nan 0.000 0.482 53 V N 3.683 123.624 119.914 0.045 0.000 2.529 53 V HA 0.101 4.223 4.120 0.002 0.000 0.292 53 V C -1.925 174.202 176.094 0.054 0.000 1.028 53 V CA -0.689 61.636 62.300 0.042 0.000 1.074 53 V CB 0.653 32.501 31.823 0.042 0.000 0.958 53 V HN 0.661 nan 8.190 nan 0.000 0.481 54 P HA 0.065 nan 4.420 nan 0.000 0.269 54 P C -0.382 176.979 177.300 0.101 0.000 1.209 54 P CA -0.339 62.810 63.100 0.082 0.000 0.776 54 P CB 0.322 32.059 31.700 0.062 0.000 0.876 55 F N 2.209 122.167 119.950 0.013 0.000 2.607 55 F HA 0.302 4.830 4.527 0.001 0.000 0.374 55 F C 1.544 177.352 175.800 0.012 0.000 1.104 55 F CA 1.979 59.987 58.000 0.014 0.000 1.296 55 F CB -0.191 38.817 39.000 0.012 0.000 1.085 55 F HN 0.655 nan 8.300 nan 0.000 0.584 56 G N 4.661 113.102 108.800 -0.599 0.000 2.175 56 G HA2 -0.249 3.712 3.960 0.002 0.000 0.244 56 G HA3 -0.249 3.712 3.960 0.002 0.000 0.244 56 G C -0.102 174.690 174.900 -0.180 0.000 0.982 56 G CA 0.203 45.090 45.100 -0.354 0.000 0.641 56 G HN 0.651 nan 8.290 nan 0.000 0.527 57 M N -0.767 118.748 119.600 -0.141 0.000 2.755 57 M HA 0.801 5.282 4.480 0.002 0.000 0.298 57 M C -0.726 175.533 176.300 -0.068 0.000 1.251 57 M CA -1.100 54.155 55.300 -0.075 0.000 0.817 57 M CB 2.810 35.391 32.600 -0.031 0.000 1.760 57 M HN 0.318 nan 8.290 nan 0.000 0.473 58 V N 0.022 119.912 119.914 -0.040 0.000 2.888 58 V HA 0.853 4.974 4.120 0.002 0.000 0.309 58 V C -0.928 175.157 176.094 -0.014 0.000 1.114 58 V CA -0.306 61.979 62.300 -0.026 0.000 0.940 58 V CB 2.264 34.069 31.823 -0.031 0.000 1.021 58 V HN 0.904 nan 8.190 nan 0.000 0.426 59 G N 5.229 114.029 108.800 -0.001 0.000 2.348 59 G HA2 0.664 4.626 3.960 0.002 0.000 0.312 59 G HA3 0.664 4.626 3.960 0.002 0.000 0.312 59 G C -1.298 173.597 174.900 -0.009 0.000 1.126 59 G CA -0.536 44.562 45.100 -0.004 0.000 0.865 59 G HN 0.784 nan 8.290 nan 0.000 0.474 60 L N 2.023 123.225 121.223 -0.036 0.000 2.381 60 L HA 0.400 4.742 4.340 0.002 0.000 0.274 60 L C -0.514 176.325 176.870 -0.051 0.000 0.988 60 L CA -1.053 53.779 54.840 -0.012 0.000 0.824 60 L CB 2.546 44.615 42.059 0.016 0.000 1.263 60 L HN 0.200 nan 8.230 nan 0.000 0.410 61 V N 2.328 122.272 119.914 0.050 0.000 2.333 61 V HA 0.357 4.478 4.120 0.002 0.000 0.274 61 V C -0.151 176.062 176.094 0.200 0.000 1.028 61 V CA -0.416 61.915 62.300 0.051 0.000 0.851 61 V CB 0.634 32.476 31.823 0.032 0.000 1.000 61 V HN 0.653 nan 8.190 nan 0.000 0.456 62 H N 4.871 123.927 119.070 -0.023 0.000 2.567 62 H HA 0.431 4.989 4.556 0.002 0.000 0.345 62 H C -2.449 172.864 175.328 -0.026 0.000 1.169 62 H CA -2.368 53.667 56.048 -0.023 0.000 1.227 62 H CB 2.407 32.156 29.762 -0.021 0.000 1.607 62 H HN 0.412 nan 8.280 nan 0.000 0.534 63 P HA 0.118 nan 4.420 nan 0.000 0.274 63 P C -0.443 176.881 177.300 0.040 0.000 1.237 63 P CA -0.310 62.812 63.100 0.037 0.000 0.793 63 P CB 0.916 32.620 31.700 0.006 0.000 0.977 64 R N 0.359 120.867 120.500 0.013 0.000 2.532 64 R HA 0.509 4.851 4.340 0.002 0.000 0.272 64 R C 0.682 176.986 176.300 0.006 0.000 1.032 64 R CA -0.455 55.649 56.100 0.007 0.000 1.089 64 R CB 0.744 31.035 30.300 -0.015 0.000 1.098 64 R HN 0.577 nan 8.270 nan 0.000 0.526 65 S N -0.293 115.412 115.700 0.008 0.000 2.719 65 S HA 0.793 5.265 4.470 0.002 0.000 0.285 65 S C 0.768 175.369 174.600 0.003 0.000 1.137 65 S CA -0.098 58.106 58.200 0.006 0.000 1.012 65 S CB 1.437 64.644 63.200 0.010 0.000 1.134 65 S HN 0.912 nan 8.310 nan 0.000 0.544 66 G N 0.456 109.258 108.800 0.003 0.000 2.509 66 G HA2 -0.244 3.717 3.960 0.002 0.000 0.256 66 G HA3 -0.244 3.717 3.960 0.002 0.000 0.256 66 G C 0.430 175.330 174.900 -0.001 0.000 1.152 66 G CA 0.227 45.329 45.100 0.003 0.000 0.951 66 G HN 1.379 nan 8.290 nan 0.000 0.559 67 L N 1.426 122.648 121.223 -0.001 0.000 2.042 67 L HA 0.292 4.633 4.340 0.002 0.000 0.210 67 L C 3.367 180.231 176.870 -0.009 0.000 1.076 67 L CA 3.282 58.119 54.840 -0.005 0.000 0.749 67 L CB -1.141 40.915 42.059 -0.005 0.000 0.893 67 L HN 1.494 nan 8.230 nan 0.000 0.432 68 A N -1.580 121.234 122.820 -0.010 0.000 1.892 68 A HA -0.265 4.057 4.320 0.002 0.000 0.218 68 A C 2.291 179.869 177.584 -0.011 0.000 1.188 68 A CA 2.597 54.627 52.037 -0.012 0.000 0.631 68 A CB -1.277 17.716 19.000 -0.012 0.000 0.822 68 A HN 0.523 nan 8.150 nan 0.000 0.447 69 T N -0.927 113.622 114.554 -0.008 0.000 2.857 69 T HA -0.088 4.263 4.350 0.002 0.000 0.266 69 T C 2.052 176.747 174.700 -0.009 0.000 1.048 69 T CA 1.489 63.584 62.100 -0.009 0.000 1.139 69 T CB -0.208 68.656 68.868 -0.007 0.000 0.874 69 T HN 0.554 nan 8.240 nan 0.000 0.455 70 R N 2.165 122.660 120.500 -0.008 0.000 2.091 70 R HA -0.085 4.256 4.340 0.002 0.000 0.238 70 R C 2.112 178.407 176.300 -0.009 0.000 1.136 70 R CA 1.904 58.000 56.100 -0.007 0.000 0.959 70 R CB -1.065 29.232 30.300 -0.006 0.000 0.856 70 R HN 0.436 nan 8.270 nan 0.000 0.437 71 V N -2.809 117.098 119.914 -0.011 0.000 3.623 71 V HA 0.410 4.531 4.120 0.002 0.000 0.271 71 V C 1.163 177.250 176.094 -0.013 0.000 1.248 71 V CA 0.549 62.841 62.300 -0.013 0.000 1.156 71 V CB -0.286 31.526 31.823 -0.018 0.000 0.870 71 V HN 0.481 nan 8.190 nan 0.000 0.453 72 G N 0.374 109.167 108.800 -0.012 0.000 2.137 72 G HA2 -0.225 3.736 3.960 0.002 0.000 0.237 72 G HA3 -0.225 3.736 3.960 0.002 0.000 0.237 72 G C -0.313 174.580 174.900 -0.012 0.000 1.002 72 G CA 0.216 45.309 45.100 -0.012 0.000 0.702 72 G HN 0.728 nan 8.290 nan 0.000 0.515 73 L N 1.499 122.714 121.223 -0.013 0.000 2.360 73 L HA 0.783 5.124 4.340 0.002 0.000 0.276 73 L C 0.457 177.320 176.870 -0.011 0.000 1.121 73 L CA 0.814 55.646 54.840 -0.012 0.000 0.845 73 L CB 1.366 43.416 42.059 -0.014 0.000 1.143 73 L HN 0.353 nan 8.230 nan 0.000 0.452 74 S N 4.430 120.124 115.700 -0.010 0.000 2.851 74 S HA 0.731 5.203 4.470 0.002 0.000 0.313 74 S C -0.996 173.599 174.600 -0.009 0.000 1.163 74 S CA -0.714 57.479 58.200 -0.011 0.000 0.850 74 S CB 0.936 64.127 63.200 -0.015 0.000 1.245 74 S HN 0.467 nan 8.310 nan 0.000 0.558 75 I N 2.223 122.786 120.570 -0.010 0.000 2.439 75 I HA 0.315 4.486 4.170 0.002 0.000 0.285 75 I C 1.012 177.122 176.117 -0.013 0.000 1.021 75 I CA -0.635 60.661 61.300 -0.007 0.000 1.091 75 I CB 2.005 40.005 38.000 -0.000 0.000 1.242 75 I HN 0.466 nan 8.210 nan 0.000 0.439 76 V N 4.613 124.521 119.914 -0.011 0.000 2.250 76 V HA -0.301 3.821 4.120 0.002 0.000 0.250 76 V C 1.696 177.780 176.094 -0.017 0.000 1.060 76 V CA 2.448 64.740 62.300 -0.013 0.000 1.030 76 V CB -0.635 31.181 31.823 -0.011 0.000 0.643 76 V HN 0.995 nan 8.190 nan 0.000 0.445 77 N N -0.528 118.162 118.700 -0.017 0.000 2.320 77 N HA 0.050 4.791 4.740 0.002 0.000 0.237 77 N C 0.378 175.877 175.510 -0.019 0.000 1.129 77 N CA 0.212 53.251 53.050 -0.020 0.000 0.854 77 N CB 0.088 38.561 38.487 -0.023 0.000 1.083 77 N HN 0.328 nan 8.380 nan 0.000 0.504 78 S N 1.800 117.488 115.700 -0.020 0.000 2.546 78 S HA 0.179 4.650 4.470 0.002 0.000 0.290 78 S C -2.258 172.316 174.600 -0.043 0.000 1.290 78 S CA -0.801 57.385 58.200 -0.025 0.000 1.069 78 S CB -0.055 63.120 63.200 -0.042 0.000 0.846 78 S HN 0.257 nan 8.310 nan 0.000 0.495 79 P HA 0.307 nan 4.420 nan 0.000 0.286 79 P C -0.104 177.221 177.300 0.041 0.000 1.269 79 P CA -0.386 62.730 63.100 0.028 0.000 0.787 79 P CB 0.612 32.348 31.700 0.060 0.000 0.920 80 G N 2.281 111.112 108.800 0.052 0.000 2.305 80 G HA2 0.257 4.218 3.960 0.002 0.000 0.243 80 G HA3 0.257 4.218 3.960 0.002 0.000 0.243 80 G C -0.324 174.581 174.900 0.010 0.000 1.288 80 G CA -0.095 45.013 45.100 0.014 0.000 0.901 80 G HN 0.424 nan 8.290 nan 0.000 0.516 81 T N 3.957 118.498 114.554 -0.023 0.000 2.770 81 T HA 0.325 4.676 4.350 0.002 0.000 0.297 81 T C 0.134 174.802 174.700 -0.054 0.000 0.997 81 T CA -0.381 61.703 62.100 -0.027 0.000 0.949 81 T CB 0.861 69.710 68.868 -0.030 0.000 0.941 81 T HN 0.242 nan 8.240 nan 0.000 0.457 82 I N 4.002 124.560 120.570 -0.020 0.000 2.306 82 I HA 0.268 4.440 4.170 0.002 0.000 0.288 82 I C 0.490 176.631 176.117 0.040 0.000 1.036 82 I CA -1.055 60.251 61.300 0.012 0.000 1.221 82 I CB 0.568 38.614 38.000 0.076 0.000 1.385 82 I HN 0.527 nan 8.210 nan 0.000 0.472 83 D N 4.579 125.006 120.400 0.045 0.000 2.362 83 D HA 0.172 4.813 4.640 0.002 0.000 0.242 83 D C 1.171 177.529 176.300 0.097 0.000 1.132 83 D CA -0.086 53.947 54.000 0.055 0.000 0.907 83 D CB 1.638 42.468 40.800 0.049 0.000 1.195 83 D HN 0.570 nan 8.370 nan 0.000 0.429 84 A N 1.926 124.781 122.820 0.059 0.000 1.986 84 A HA -0.137 4.184 4.320 0.002 0.000 0.220 84 A C 1.919 179.576 177.584 0.123 0.000 1.171 84 A CA 2.024 54.110 52.037 0.082 0.000 0.640 84 A CB -0.609 18.430 19.000 0.065 0.000 0.811 84 A HN 0.648 nan 8.150 nan 0.000 0.451 85 G N -3.082 105.800 108.800 0.136 0.000 2.880 85 G HA2 0.173 4.134 3.960 0.002 0.000 0.209 85 G HA3 0.173 4.134 3.960 0.002 0.000 0.209 85 G C 0.297 175.281 174.900 0.140 0.000 1.157 85 G CA 0.041 45.219 45.100 0.131 0.000 0.779 85 G HN 0.435 nan 8.290 nan 0.000 0.539 86 Y N 2.149 122.467 120.300 0.030 0.000 2.486 86 Y HA 0.389 4.940 4.550 0.002 0.000 0.348 86 Y C 0.951 176.864 175.900 0.021 0.000 1.000 86 Y CA -1.118 56.996 58.100 0.023 0.000 1.253 86 Y CB 0.656 39.127 38.460 0.017 0.000 1.140 86 Y HN -0.102 nan 8.280 nan 0.000 0.526 87 R N 4.015 124.256 120.500 -0.431 0.000 2.468 87 R HA 0.256 4.597 4.340 0.002 0.000 0.280 87 R C 0.620 176.603 176.300 -0.529 0.000 0.963 87 R CA 0.266 56.151 56.100 -0.358 0.000 1.083 87 R CB 0.311 30.507 30.300 -0.172 0.000 1.200 87 R HN 0.822 nan 8.270 nan 0.000 0.541 88 G N 0.480 108.594 108.800 -1.142 0.000 2.557 88 G HA2 0.104 4.066 3.960 0.002 0.000 0.292 88 G HA3 0.104 4.066 3.960 0.002 0.000 0.292 88 G C -0.651 174.001 174.900 -0.413 0.000 1.237 88 G CA -0.463 44.185 45.100 -0.752 0.000 0.978 88 G HN 0.130 nan 8.290 nan 0.000 0.498 89 E N -0.646 119.509 120.200 -0.075 0.000 2.376 89 E HA 0.093 4.444 4.350 0.002 0.000 0.266 89 E C 0.049 176.775 176.600 0.209 0.000 1.009 89 E CA -0.255 56.178 56.400 0.055 0.000 0.902 89 E CB 0.339 30.073 29.700 0.056 0.000 0.972 89 E HN 0.221 nan 8.360 nan 0.000 0.439 90 I N 5.143 125.821 120.570 0.181 0.000 2.533 90 I HA 0.049 4.220 4.170 0.002 0.000 0.284 90 I C 0.354 176.543 176.117 0.119 0.000 1.109 90 I CA 0.400 61.817 61.300 0.195 0.000 1.412 90 I CB 0.481 38.558 38.000 0.128 0.000 1.396 90 I HN 0.394 nan 8.210 nan 0.000 0.543 91 K N 5.367 125.823 120.400 0.094 0.000 2.259 91 K HA 0.665 4.987 4.320 0.002 0.000 0.252 91 K C -1.259 175.359 176.600 0.030 0.000 0.936 91 K CA -0.816 55.505 56.287 0.057 0.000 0.810 91 K CB 2.796 35.328 32.500 0.053 0.000 1.143 91 K HN 0.249 nan 8.250 nan 0.000 0.427 92 V N 1.810 121.739 119.914 0.026 0.000 2.384 92 V HA 0.312 4.433 4.120 0.002 0.000 0.287 92 V C -0.124 175.976 176.094 0.010 0.000 1.020 92 V CA -0.930 61.379 62.300 0.015 0.000 0.850 92 V CB 1.376 33.208 31.823 0.015 0.000 0.987 92 V HN 0.910 nan 8.190 nan 0.000 0.436 93 A N 6.843 129.664 122.820 0.003 0.000 2.990 93 A HA 0.511 4.832 4.320 0.002 0.000 0.282 93 A C 0.094 177.678 177.584 0.000 0.000 1.688 93 A CA -0.172 51.865 52.037 0.000 0.000 1.391 93 A CB -0.675 18.322 19.000 -0.006 0.000 1.112 93 A HN 0.809 nan 8.150 nan 0.000 0.588 94 L N 1.482 122.706 121.223 0.003 0.000 2.439 94 L HA 0.435 4.776 4.340 0.002 0.000 0.269 94 L C 0.190 177.059 176.870 -0.001 0.000 1.179 94 L CA 0.132 54.973 54.840 0.001 0.000 0.828 94 L CB 0.902 42.963 42.059 0.003 0.000 1.106 94 L HN 0.643 nan 8.230 nan 0.000 0.467 95 I N 2.452 123.019 120.570 -0.004 0.000 2.644 95 I HA 0.260 4.431 4.170 0.002 0.000 0.291 95 I C -0.967 175.146 176.117 -0.007 0.000 1.180 95 I CA -0.612 60.685 61.300 -0.005 0.000 1.040 95 I CB 1.996 39.992 38.000 -0.006 0.000 1.255 95 I HN 0.537 nan 8.210 nan 0.000 0.422 96 N N 7.499 126.195 118.700 -0.006 0.000 2.406 96 N HA 0.283 5.024 4.740 0.002 0.000 0.251 96 N C 0.003 175.508 175.510 -0.008 0.000 1.069 96 N CA -0.099 52.946 53.050 -0.008 0.000 0.947 96 N CB 0.842 39.325 38.487 -0.007 0.000 1.111 96 N HN 0.717 nan 8.380 nan 0.000 0.497 97 L N 1.357 122.574 121.223 -0.009 0.000 2.611 97 L HA 0.202 4.543 4.340 0.002 0.000 0.229 97 L C 0.354 177.219 176.870 -0.008 0.000 1.137 97 L CA -0.092 54.743 54.840 -0.009 0.000 0.901 97 L CB -0.293 41.760 42.059 -0.011 0.000 1.098 97 L HN 0.483 nan 8.230 nan 0.000 0.456 98 D N 0.076 120.471 120.400 -0.008 0.000 2.255 98 D HA 0.138 4.780 4.640 0.002 0.000 0.249 98 D C -1.633 174.664 176.300 -0.006 0.000 1.078 98 D CA -1.692 52.304 54.000 -0.007 0.000 0.896 98 D CB 1.711 42.507 40.800 -0.008 0.000 1.194 98 D HN -0.176 nan 8.370 nan 0.000 0.429 99 P HA 0.085 nan 4.420 nan 0.000 0.225 99 P C -0.087 177.211 177.300 -0.003 0.000 1.156 99 P CA 0.754 63.851 63.100 -0.004 0.000 0.787 99 P CB 0.475 32.173 31.700 -0.004 0.000 0.802 100 A N -1.775 121.043 122.820 -0.004 0.000 2.150 100 A HA 0.580 4.901 4.320 0.002 0.000 0.191 100 A C 0.967 178.549 177.584 -0.003 0.000 1.591 100 A CA 0.314 52.349 52.037 -0.003 0.000 1.142 100 A CB -0.277 18.722 19.000 -0.002 0.000 1.326 100 A HN 0.110 nan 8.150 nan 0.000 0.470 101 A N 1.889 124.706 122.820 -0.004 0.000 2.279 101 A HA 0.645 4.966 4.320 0.002 0.000 0.306 101 A C -2.778 174.802 177.584 -0.007 0.000 1.300 101 A CA -1.360 50.674 52.037 -0.005 0.000 0.925 101 A CB -0.297 18.699 19.000 -0.007 0.000 1.152 101 A HN 0.173 nan 8.150 nan 0.000 0.544 102 P HA 0.241 nan 4.420 nan 0.000 0.269 102 P C -0.649 176.643 177.300 -0.014 0.000 1.215 102 P CA 0.166 63.262 63.100 -0.006 0.000 0.780 102 P CB 0.558 32.257 31.700 -0.002 0.000 0.898 103 I N 1.716 122.276 120.570 -0.017 0.000 2.362 103 I HA 0.223 4.394 4.170 0.002 0.000 0.289 103 I C -0.452 175.642 176.117 -0.038 0.000 0.994 103 I CA -0.948 60.334 61.300 -0.030 0.000 1.158 103 I CB 1.639 39.623 38.000 -0.026 0.000 1.315 103 I HN -0.059 nan 8.210 nan 0.000 0.451 104 V N 7.527 127.398 119.914 -0.071 0.000 2.364 104 V HA 0.258 4.380 4.120 0.002 0.000 0.272 104 V C 0.133 176.122 176.094 -0.175 0.000 1.036 104 V CA -0.592 61.650 62.300 -0.097 0.000 0.880 104 V CB 1.582 33.336 31.823 -0.115 0.000 0.991 104 V HN 0.382 nan 8.190 nan 0.000 0.460 105 V N 5.668 125.539 119.914 -0.071 0.000 2.370 105 V HA 0.382 4.503 4.120 0.002 0.000 0.279 105 V C -0.025 176.115 176.094 0.078 0.000 1.029 105 V CA -0.523 61.754 62.300 -0.039 0.000 0.870 105 V CB 0.786 32.616 31.823 0.011 0.000 0.984 105 V HN 0.863 nan 8.190 nan 0.000 0.451 106 H N 3.427 122.514 119.070 0.029 0.000 2.479 106 H HA 0.441 4.998 4.556 0.002 0.000 0.335 106 H C 0.410 175.759 175.328 0.036 0.000 1.142 106 H CA -0.999 55.066 56.048 0.028 0.000 1.234 106 H CB 1.347 31.124 29.762 0.025 0.000 1.503 106 H HN 0.521 nan 8.280 nan 0.000 0.510 107 R N 1.321 121.911 120.500 0.150 0.000 2.484 107 R HA 0.047 4.388 4.340 0.002 0.000 0.293 107 R C 0.515 176.868 176.300 0.089 0.000 1.023 107 R CA 1.208 57.362 56.100 0.090 0.000 1.037 107 R CB -0.223 30.101 30.300 0.041 0.000 0.951 107 R HN 1.088 nan 8.270 nan 0.000 0.418 108 G N 3.128 111.988 108.800 0.100 0.000 2.179 108 G HA2 -0.203 3.758 3.960 0.002 0.000 0.220 108 G HA3 -0.203 3.758 3.960 0.002 0.000 0.220 108 G C -0.446 174.581 174.900 0.210 0.000 0.990 108 G CA 0.049 45.199 45.100 0.084 0.000 0.646 108 G HN 0.651 nan 8.290 nan 0.000 0.517 109 D N 0.849 121.368 120.400 0.199 0.000 2.302 109 D HA 0.451 5.092 4.640 0.002 0.000 0.248 109 D C 0.991 177.393 176.300 0.169 0.000 1.094 109 D CA -0.227 53.877 54.000 0.175 0.000 0.897 109 D CB 0.590 41.447 40.800 0.094 0.000 1.200 109 D HN 0.337 nan 8.370 nan 0.000 0.429 110 R N 1.833 122.388 120.500 0.091 0.000 2.401 110 R HA 0.208 4.549 4.340 0.002 0.000 0.299 110 R C 1.089 177.358 176.300 -0.051 0.000 1.064 110 R CA 0.092 56.139 56.100 -0.090 0.000 1.000 110 R CB 0.513 30.735 30.300 -0.131 0.000 0.973 110 R HN 0.530 nan 8.270 nan 0.000 0.438 111 I N -1.616 118.915 120.570 -0.065 0.000 4.403 111 I HA 0.492 4.663 4.170 0.002 0.000 0.331 111 I C 0.303 176.399 176.117 -0.035 0.000 1.327 111 I CA -0.266 61.016 61.300 -0.030 0.000 1.175 111 I CB 0.786 38.785 38.000 -0.002 0.000 1.165 111 I HN 0.497 nan 8.210 nan 0.000 0.413 112 A N 1.663 124.445 122.820 -0.063 0.000 2.483 112 A HA 0.667 4.988 4.320 0.002 0.000 0.294 112 A C -1.758 175.782 177.584 -0.074 0.000 1.077 112 A CA -0.631 51.381 52.037 -0.042 0.000 0.633 112 A CB 0.953 19.942 19.000 -0.017 0.000 1.318 112 A HN 0.362 nan 8.150 nan 0.000 0.455 113 Q N -0.020 119.751 119.800 -0.049 0.000 2.372 113 Q HA 0.759 5.100 4.340 0.002 0.000 0.273 113 Q C -1.695 174.245 176.000 -0.100 0.000 1.078 113 Q CA -0.815 54.939 55.803 -0.082 0.000 0.806 113 Q CB 2.101 30.798 28.738 -0.068 0.000 1.332 113 Q HN 0.975 nan 8.270 nan 0.000 0.435 114 L N 3.092 124.251 121.223 -0.107 0.000 2.287 114 L HA 0.533 4.874 4.340 0.002 0.000 0.287 114 L C -1.868 174.920 176.870 -0.137 0.000 1.022 114 L CA -0.437 54.337 54.840 -0.109 0.000 0.814 114 L CB 1.244 43.267 42.059 -0.059 0.000 1.217 114 L HN 0.734 nan 8.230 nan 0.000 0.420 115 L N 5.171 126.278 121.223 -0.195 0.000 2.322 115 L HA 0.747 5.089 4.340 0.002 0.000 0.269 115 L C -0.702 176.105 176.870 -0.105 0.000 1.012 115 L CA -0.615 54.121 54.840 -0.174 0.000 0.815 115 L CB 2.217 44.109 42.059 -0.279 0.000 1.295 115 L HN 0.320 nan 8.230 nan 0.000 0.438 116 V N 1.169 121.042 119.914 -0.069 0.000 2.577 116 V HA 0.605 4.726 4.120 0.002 0.000 0.303 116 V C -0.593 175.481 176.094 -0.033 0.000 1.042 116 V CA -0.608 61.668 62.300 -0.040 0.000 0.872 116 V CB 1.716 33.525 31.823 -0.024 0.000 0.998 116 V HN 0.765 nan 8.190 nan 0.000 0.423 117 Q N 2.721 122.505 119.800 -0.027 0.000 2.495 117 Q HA 0.604 4.946 4.340 0.002 0.000 0.287 117 Q C -0.913 175.073 176.000 -0.024 0.000 1.078 117 Q CA -1.067 54.724 55.803 -0.020 0.000 0.793 117 Q CB 3.238 31.968 28.738 -0.013 0.000 1.459 117 Q HN 0.617 nan 8.270 nan 0.000 0.422 118 R N 0.153 120.640 120.500 -0.023 0.000 2.615 118 R HA 0.520 4.862 4.340 0.002 0.000 0.270 118 R C -0.694 175.582 176.300 -0.040 0.000 1.081 118 R CA -0.376 55.704 56.100 -0.033 0.000 1.154 118 R CB 1.004 31.289 30.300 -0.024 0.000 1.063 118 R HN 0.316 nan 8.270 nan 0.000 0.519 119 V N 1.339 121.216 119.914 -0.063 0.000 2.841 119 V HA 0.195 4.317 4.120 0.002 0.000 0.310 119 V C -1.041 175.008 176.094 -0.074 0.000 1.090 119 V CA -0.785 61.477 62.300 -0.063 0.000 0.930 119 V CB 2.236 34.014 31.823 -0.074 0.000 1.014 119 V HN 0.644 nan 8.190 nan 0.000 0.425 120 E N 5.754 125.922 120.200 -0.053 0.000 2.052 120 E HA 0.269 4.620 4.350 0.002 0.000 0.283 120 E C -0.310 176.257 176.600 -0.054 0.000 1.071 120 E CA -0.061 56.311 56.400 -0.046 0.000 0.851 120 E CB 1.065 30.750 29.700 -0.026 0.000 1.066 120 E HN 0.591 nan 8.360 nan 0.000 0.396 121 L N 4.500 125.676 121.223 -0.077 0.000 2.376 121 L HA 0.042 4.383 4.340 0.002 0.000 0.250 121 L C 0.646 177.502 176.870 -0.023 0.000 1.335 121 L CA -0.503 54.293 54.840 -0.074 0.000 1.214 121 L CB -0.698 41.282 42.059 -0.132 0.000 1.395 121 L HN 0.204 nan 8.230 nan 0.000 0.424 122 V N -0.961 118.945 119.914 -0.014 0.000 2.872 122 V HA 0.093 4.215 4.120 0.002 0.000 0.307 122 V C 0.378 176.480 176.094 0.013 0.000 1.072 122 V CA -0.552 61.750 62.300 0.003 0.000 1.148 122 V CB 1.088 32.914 31.823 0.005 0.000 0.954 122 V HN 0.664 nan 8.190 nan 0.000 0.490 123 E N 2.890 123.102 120.200 0.021 0.000 2.115 123 E HA 0.416 4.767 4.350 0.002 0.000 0.282 123 E C -1.185 175.430 176.600 0.025 0.000 0.987 123 E CA -0.916 55.499 56.400 0.025 0.000 0.797 123 E CB 1.255 30.972 29.700 0.028 0.000 1.086 123 E HN 0.711 nan 8.360 nan 0.000 0.397 124 L N 4.634 125.872 121.223 0.025 0.000 2.360 124 L HA 0.162 4.503 4.340 0.002 0.000 0.276 124 L C -0.528 176.357 176.870 0.025 0.000 1.121 124 L CA 0.032 54.889 54.840 0.027 0.000 0.845 124 L CB 1.324 43.398 42.059 0.025 0.000 1.143 124 L HN 0.362 nan 8.230 nan 0.000 0.452 125 V N 3.436 123.367 119.914 0.029 0.000 2.376 125 V HA 0.280 4.402 4.120 0.002 0.000 0.287 125 V C 0.146 176.248 176.094 0.014 0.000 1.015 125 V CA -0.913 61.400 62.300 0.021 0.000 0.834 125 V CB 1.407 33.245 31.823 0.025 0.000 1.001 125 V HN 0.740 nan 8.190 nan 0.000 0.428 126 E N 3.852 124.051 120.200 -0.001 0.000 2.373 126 E HA 0.484 4.835 4.350 0.002 0.000 0.267 126 E C -0.676 175.900 176.600 -0.041 0.000 1.032 126 E CA -0.281 56.106 56.400 -0.022 0.000 0.889 126 E CB 1.414 31.100 29.700 -0.024 0.000 0.984 126 E HN 0.653 nan 8.360 nan 0.000 0.425 127 V N 0.849 120.712 119.914 -0.086 0.000 3.007 127 V HA 0.311 4.432 4.120 0.002 0.000 0.311 127 V C 0.491 176.485 176.094 -0.167 0.000 1.120 127 V CA -0.678 61.556 62.300 -0.111 0.000 0.980 127 V CB 1.785 33.539 31.823 -0.115 0.000 1.033 127 V HN 0.684 nan 8.190 nan 0.000 0.429 128 S N 1.634 117.253 115.700 -0.134 0.000 2.423 128 S HA 0.106 4.578 4.470 0.002 0.000 0.231 128 S C 0.774 175.254 174.600 -0.200 0.000 1.014 128 S CA 1.150 59.270 58.200 -0.134 0.000 0.965 128 S CB -0.315 62.835 63.200 -0.084 0.000 0.785 128 S HN 1.476 nan 8.310 nan 0.000 0.495 129 S N -1.110 114.438 115.700 -0.252 0.000 2.611 129 S HA 0.506 4.977 4.470 0.002 0.000 0.268 129 S C -0.332 174.063 174.600 -0.341 0.000 1.156 129 S CA -0.839 57.163 58.200 -0.332 0.000 0.817 129 S CB -0.083 63.035 63.200 -0.138 0.000 1.122 129 S HN 0.077 nan 8.310 nan 0.000 0.466 130 F N 0.631 120.581 119.950 -0.000 0.000 2.804 130 F HA 0.220 4.748 4.527 0.002 0.000 0.303 130 F C 0.552 176.352 175.800 -0.000 0.000 1.154 130 F CA -0.287 57.713 58.000 -0.000 0.000 1.401 130 F CB 0.054 39.054 39.000 -0.001 0.000 1.106 130 F HN 0.449 nan 8.300 nan 0.000 0.568 131 D N 1.514 121.979 120.400 0.109 0.000 2.934 131 D HA 0.049 4.690 4.640 0.002 0.000 0.237 131 D C 0.268 176.598 176.300 0.049 0.000 1.158 131 D CA 0.423 54.466 54.000 0.072 0.000 0.971 131 D CB -0.178 40.648 40.800 0.044 0.000 1.123 131 D HN 0.238 nan 8.370 nan 0.000 0.467 132 E N 0.374 120.615 120.200 0.067 0.000 2.183 132 E HA 0.530 4.881 4.350 0.002 0.000 0.271 132 E C -0.194 176.434 176.600 0.046 0.000 0.919 132 E CA -0.910 55.518 56.400 0.046 0.000 0.781 132 E CB 2.360 32.089 29.700 0.049 0.000 1.140 132 E HN 0.138 nan 8.360 nan 0.000 0.402 133 A N 0.932 123.771 122.820 0.031 0.000 2.462 133 A HA 0.456 4.777 4.320 0.002 0.000 0.243 133 A C 1.112 178.713 177.584 0.028 0.000 1.076 133 A CA 0.752 52.805 52.037 0.027 0.000 0.773 133 A CB -0.189 18.822 19.000 0.019 0.000 1.010 133 A HN 0.817 nan 8.150 nan 0.000 0.493 134 G N 0.607 109.423 108.800 0.026 0.000 2.176 134 G HA2 -0.119 3.842 3.960 0.002 0.000 0.252 134 G HA3 -0.119 3.842 3.960 0.002 0.000 0.252 134 G C 0.045 174.965 174.900 0.034 0.000 1.024 134 G CA 0.400 45.515 45.100 0.025 0.000 0.755 134 G HN 1.319 nan 8.290 nan 0.000 0.507 135 L N 0.000 121.249 121.223 0.044 0.000 2.949 135 L HA 0.000 4.341 4.340 0.002 0.000 0.249 135 L CA 0.000 54.877 54.840 0.061 0.000 0.813 135 L CB 0.000 42.112 42.059 0.089 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502