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 1so4_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPMLQVALDN QTMDSAYETT RLIAEEVDII EVGTILCVGE GVRAVRDLKA DATA SEQUENCE LYPHKIVLAD AAIADAGKIL SRMCFEANAD WVTVICCADI NTAKGALDVA DATA SEQUENCE KEFNGDVQIE LTGYWTWEQA QQWRDAGIGQ VVYHRSRDAQ AAGVAWGEAD DATA SEQUENCE ITAIKRLSDM GFKVTVTGGL ALEDLPLFKG IPIHVFIAGR SIRDAASPVE DATA SEQUENCE AARQFKRSIA ELW 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.794 176.870 -0.126 0.000 1.165 3 L CA 0.000 54.840 54.840 0.000 0.000 0.813 3 L CB 0.000 42.081 42.059 0.036 0.000 0.961 4 P HA 0.184 nan 4.420 nan 0.000 0.264 4 P C -0.547 176.628 177.300 -0.207 0.000 1.183 4 P CA 0.278 63.149 63.100 -0.382 0.000 0.763 4 P CB 0.435 31.748 31.700 -0.644 0.000 0.807 5 M N 2.026 121.491 119.600 -0.225 0.000 2.227 5 M HA 0.278 4.759 4.480 0.000 0.000 0.316 5 M C 0.051 176.281 176.300 -0.117 0.000 1.144 5 M CA -0.552 54.652 55.300 -0.161 0.000 1.121 5 M CB 0.415 32.896 32.600 -0.199 0.000 1.440 5 M HN 0.181 nan 8.290 nan 0.000 0.473 6 L N 1.817 122.982 121.223 -0.097 0.000 2.313 6 L HA 0.395 4.735 4.340 0.000 0.000 0.283 6 L C -0.876 175.911 176.870 -0.139 0.000 1.013 6 L CA 0.034 54.814 54.840 -0.101 0.000 0.816 6 L CB 1.566 43.575 42.059 -0.084 0.000 1.236 6 L HN 0.663 nan 8.230 nan 0.000 0.419 7 Q N 3.611 123.320 119.800 -0.151 0.000 2.333 7 Q HA 0.568 4.908 4.340 0.000 0.000 0.267 7 Q C -1.800 174.100 176.000 -0.168 0.000 1.012 7 Q CA -0.666 55.049 55.803 -0.147 0.000 0.824 7 Q CB 2.323 30.998 28.738 -0.104 0.000 1.290 7 Q HN 0.619 nan 8.270 nan 0.000 0.449 8 V N 3.273 123.090 119.914 -0.161 0.000 2.439 8 V HA 0.755 4.875 4.120 0.000 0.000 0.282 8 V C -0.719 175.305 176.094 -0.116 0.000 1.039 8 V CA -0.263 61.947 62.300 -0.151 0.000 0.913 8 V CB 1.192 32.927 31.823 -0.146 0.000 0.983 8 V HN 0.893 nan 8.190 nan 0.000 0.460 9 A N 7.483 130.245 122.820 -0.097 0.000 2.269 9 A HA 0.632 4.953 4.320 0.000 0.000 0.302 9 A C -0.266 177.284 177.584 -0.057 0.000 1.266 9 A CA -0.484 51.513 52.037 -0.066 0.000 0.894 9 A CB 0.114 19.087 19.000 -0.046 0.000 1.147 9 A HN 0.903 nan 8.150 nan 0.000 0.537 10 L N 3.401 124.591 121.223 -0.055 0.000 2.389 10 L HA 0.209 4.549 4.340 0.000 0.000 0.265 10 L C -0.470 176.373 176.870 -0.045 0.000 1.167 10 L CA -0.307 54.503 54.840 -0.050 0.000 1.045 10 L CB 0.099 42.127 42.059 -0.052 0.000 1.351 10 L HN 0.561 nan 8.230 nan 0.000 0.419 11 D N 2.497 122.876 120.400 -0.036 0.000 2.741 11 D HA 0.186 4.826 4.640 0.000 0.000 0.233 11 D C -0.147 176.133 176.300 -0.034 0.000 1.160 11 D CA 0.202 54.184 54.000 -0.029 0.000 1.003 11 D CB 0.330 41.120 40.800 -0.015 0.000 1.064 11 D HN 0.452 nan 8.370 nan 0.000 0.503 12 N N 0.448 119.119 118.700 -0.047 0.000 2.335 12 N HA 0.166 4.906 4.740 0.000 0.000 0.304 12 N C 0.914 176.388 175.510 -0.060 0.000 1.135 12 N CA -0.477 52.540 53.050 -0.055 0.000 0.817 12 N CB 2.145 40.587 38.487 -0.075 0.000 1.294 12 N HN 0.106 nan 8.380 nan 0.000 0.497 13 Q N -0.314 119.453 119.800 -0.056 0.000 2.354 13 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 13 Q C 0.241 176.201 176.000 -0.067 0.000 0.933 13 Q CA 0.744 56.515 55.803 -0.053 0.000 0.901 13 Q CB 0.377 29.092 28.738 -0.040 0.000 1.007 13 Q HN 0.695 nan 8.270 nan 0.000 0.495 14 T N -3.788 110.713 114.554 -0.088 0.000 2.896 14 T HA 0.341 4.691 4.350 0.000 0.000 0.297 14 T C 0.792 175.376 174.700 -0.194 0.000 1.108 14 T CA -0.836 61.198 62.100 -0.110 0.000 1.004 14 T CB 1.357 70.175 68.868 -0.084 0.000 1.159 14 T HN -0.249 nan 8.240 nan 0.000 0.499 15 M N 1.860 121.307 119.600 -0.255 0.000 2.117 15 M HA -0.044 4.436 4.480 0.000 0.000 0.262 15 M C 2.074 177.931 176.300 -0.739 0.000 1.065 15 M CA 1.744 56.710 55.300 -0.556 0.000 1.114 15 M CB -1.447 30.858 32.600 -0.492 0.000 1.361 15 M HN 0.925 nan 8.290 nan 0.000 0.408 16 D N -0.916 119.290 120.400 -0.323 0.000 2.144 16 D HA -0.143 4.497 4.640 0.000 0.000 0.199 16 D C 1.973 178.218 176.300 -0.091 0.000 0.984 16 D CA 1.748 55.674 54.000 -0.124 0.000 0.834 16 D CB -0.570 40.234 40.800 0.008 0.000 0.955 16 D HN 0.334 nan 8.370 nan 0.000 0.465 17 S N 0.495 116.127 115.700 -0.114 0.000 2.368 17 S HA -0.067 4.404 4.470 0.000 0.000 0.225 17 S C 2.232 176.785 174.600 -0.079 0.000 1.030 17 S CA 1.581 59.739 58.200 -0.071 0.000 0.999 17 S CB -0.461 62.701 63.200 -0.064 0.000 0.844 17 S HN 0.436 nan 8.310 nan 0.000 0.459 18 A N 0.358 123.077 122.820 -0.169 0.000 1.902 18 A HA -0.030 4.290 4.320 0.000 0.000 0.217 18 A C 1.945 179.537 177.584 0.014 0.000 1.181 18 A CA 1.635 53.597 52.037 -0.126 0.000 0.623 18 A CB -1.097 17.773 19.000 -0.217 0.000 0.818 18 A HN 0.688 nan 8.150 nan 0.000 0.443 19 Y N 0.467 120.785 120.300 0.030 0.000 2.352 19 Y HA -0.107 4.444 4.550 0.000 0.000 0.292 19 Y C 2.225 178.145 175.900 0.034 0.000 1.136 19 Y CA 0.716 58.846 58.100 0.050 0.000 1.227 19 Y CB -0.917 37.574 38.460 0.052 0.000 0.991 19 Y HN 0.494 nan 8.280 nan 0.000 0.545 20 E N -0.687 119.605 120.200 0.153 0.000 2.118 20 E HA -0.179 4.171 4.350 0.000 0.000 0.195 20 E C 1.905 178.544 176.600 0.065 0.000 0.992 20 E CA 1.877 58.330 56.400 0.088 0.000 0.804 20 E CB -0.168 29.561 29.700 0.049 0.000 0.741 20 E HN 0.393 nan 8.360 nan 0.000 0.458 21 T N -0.067 114.520 114.554 0.054 0.000 2.852 21 T HA -0.108 4.242 4.350 0.000 0.000 0.256 21 T C 2.223 176.934 174.700 0.019 0.000 1.038 21 T CA 1.642 63.756 62.100 0.024 0.000 1.141 21 T CB -0.343 68.524 68.868 -0.002 0.000 0.869 21 T HN 0.382 nan 8.240 nan 0.000 0.439 22 T N 2.205 116.791 114.554 0.054 0.000 2.867 22 T HA -0.142 4.208 4.350 0.000 0.000 0.268 22 T C 1.985 176.699 174.700 0.023 0.000 1.057 22 T CA 1.009 63.097 62.100 -0.021 0.000 1.136 22 T CB -0.452 68.429 68.868 0.021 0.000 0.874 22 T HN 0.548 nan 8.240 nan 0.000 0.466 23 R N 1.158 121.720 120.500 0.103 0.000 2.193 23 R HA 0.096 4.436 4.340 0.000 0.000 0.229 23 R C 2.115 178.443 176.300 0.047 0.000 1.110 23 R CA 1.086 57.239 56.100 0.089 0.000 0.988 23 R CB -0.749 29.600 30.300 0.082 0.000 0.871 23 R HN 0.402 nan 8.270 nan 0.000 0.458 24 L N 0.523 121.761 121.223 0.026 0.000 2.168 24 L HA 0.102 4.442 4.340 0.000 0.000 0.203 24 L C 1.670 178.534 176.870 -0.009 0.000 1.078 24 L CA 0.518 55.365 54.840 0.011 0.000 0.780 24 L CB -0.013 42.053 42.059 0.011 0.000 0.939 24 L HN 0.281 nan 8.230 nan 0.000 0.451 25 I N -4.411 116.136 120.570 -0.040 0.000 4.147 25 I HA 0.395 4.565 4.170 0.000 0.000 0.329 25 I C 1.877 177.918 176.117 -0.127 0.000 1.424 25 I CA -0.083 61.178 61.300 -0.064 0.000 1.127 25 I CB -0.458 37.508 38.000 -0.057 0.000 1.128 25 I HN -0.103 nan 8.210 nan 0.000 0.417 26 A N 1.051 123.753 122.820 -0.198 0.000 1.940 26 A HA -0.113 4.208 4.320 0.000 0.000 0.219 26 A C 2.006 179.461 177.584 -0.215 0.000 1.176 26 A CA 1.788 53.596 52.037 -0.381 0.000 0.631 26 A CB -0.478 18.046 19.000 -0.793 0.000 0.814 26 A HN 0.447 nan 8.150 nan 0.000 0.446 27 E N 0.026 120.180 120.200 -0.077 0.000 2.481 27 E HA -0.040 4.310 4.350 0.000 0.000 0.195 27 E C 0.953 177.538 176.600 -0.025 0.000 1.047 27 E CA 0.384 56.782 56.400 -0.003 0.000 0.867 27 E CB -0.016 29.717 29.700 0.055 0.000 0.858 27 E HN 0.649 nan 8.360 nan 0.000 0.513 28 E N 0.341 120.510 120.200 -0.051 0.000 2.474 28 E HA 0.055 4.405 4.350 0.000 0.000 0.195 28 E C 0.973 177.539 176.600 -0.056 0.000 1.039 28 E CA 0.016 56.395 56.400 -0.037 0.000 0.881 28 E CB 0.788 30.473 29.700 -0.024 0.000 0.970 28 E HN 0.093 nan 8.360 nan 0.000 0.486 29 V N -2.333 117.522 119.914 -0.098 0.000 3.126 29 V HA 0.422 4.542 4.120 0.000 0.000 0.314 29 V C 0.330 176.341 176.094 -0.138 0.000 1.138 29 V CA -0.815 61.413 62.300 -0.120 0.000 1.034 29 V CB 2.220 33.950 31.823 -0.154 0.000 1.075 29 V HN -0.277 nan 8.190 nan 0.000 0.442 30 D N 0.465 120.779 120.400 -0.144 0.000 2.324 30 D HA 0.313 4.954 4.640 0.000 0.000 0.212 30 D C 0.275 176.441 176.300 -0.222 0.000 0.984 30 D CA 1.190 55.093 54.000 -0.162 0.000 0.885 30 D CB 0.932 41.648 40.800 -0.139 0.000 0.996 30 D HN 0.541 nan 8.370 nan 0.000 0.505 31 I N 1.174 121.610 120.570 -0.224 0.000 2.533 31 I HA 0.291 4.461 4.170 0.000 0.000 0.290 31 I C -0.631 175.354 176.117 -0.219 0.000 1.056 31 I CA -0.621 60.522 61.300 -0.262 0.000 1.057 31 I CB 2.959 40.804 38.000 -0.257 0.000 1.240 31 I HN -0.326 nan 8.210 nan 0.000 0.423 32 I N 5.165 125.603 120.570 -0.221 0.000 2.330 32 I HA 0.289 4.459 4.170 0.000 0.000 0.289 32 I C 0.010 176.048 176.117 -0.132 0.000 1.001 32 I CA -0.397 60.797 61.300 -0.177 0.000 1.193 32 I CB 1.410 39.300 38.000 -0.183 0.000 1.345 32 I HN 0.628 nan 8.210 nan 0.000 0.461 33 E N 6.654 126.793 120.200 -0.102 0.000 2.174 33 E HA 0.325 4.675 4.350 0.000 0.000 0.282 33 E C -1.197 175.369 176.600 -0.058 0.000 0.992 33 E CA -0.689 55.669 56.400 -0.069 0.000 0.803 33 E CB 1.605 31.274 29.700 -0.051 0.000 1.090 33 E HN 0.368 nan 8.360 nan 0.000 0.396 34 V N 5.186 125.068 119.914 -0.053 0.000 2.370 34 V HA 0.222 4.342 4.120 0.000 0.000 0.257 34 V C 1.027 177.093 176.094 -0.047 0.000 1.064 34 V CA 0.055 62.326 62.300 -0.050 0.000 0.975 34 V CB 0.321 32.111 31.823 -0.054 0.000 1.067 34 V HN 0.778 nan 8.190 nan 0.000 0.485 35 G N 3.742 112.516 108.800 -0.042 0.000 2.664 35 G HA2 0.188 4.148 3.960 0.000 0.000 0.242 35 G HA3 0.188 4.148 3.960 0.000 0.000 0.242 35 G C 1.086 175.964 174.900 -0.037 0.000 1.225 35 G CA 0.203 45.283 45.100 -0.032 0.000 0.849 35 G HN 0.654 nan 8.290 nan 0.000 0.581 36 T N 1.500 116.036 114.554 -0.031 0.000 2.759 36 T HA -0.174 4.176 4.350 0.000 0.000 0.269 36 T C 2.445 177.121 174.700 -0.040 0.000 1.042 36 T CA 1.384 63.460 62.100 -0.040 0.000 1.140 36 T CB -0.197 68.646 68.868 -0.041 0.000 0.864 36 T HN 0.390 nan 8.240 nan 0.000 0.455 37 I N 0.344 120.893 120.570 -0.034 0.000 2.264 37 I HA -0.138 4.032 4.170 0.000 0.000 0.248 37 I C 2.208 178.299 176.117 -0.042 0.000 1.111 37 I CA 0.836 62.115 61.300 -0.035 0.000 1.382 37 I CB -0.253 37.729 38.000 -0.029 0.000 1.060 37 I HN 0.160 nan 8.210 nan 0.000 0.418 38 L N -0.122 121.072 121.223 -0.048 0.000 2.131 38 L HA -0.127 4.213 4.340 0.000 0.000 0.206 38 L C 2.448 179.285 176.870 -0.056 0.000 1.087 38 L CA 1.621 56.426 54.840 -0.058 0.000 0.767 38 L CB -0.556 41.463 42.059 -0.066 0.000 0.917 38 L HN 0.268 nan 8.230 nan 0.000 0.441 39 C N -1.615 117.653 119.300 -0.054 0.000 2.413 39 C HA -0.135 4.325 4.460 0.000 0.000 0.276 39 C C 2.711 177.672 174.990 -0.049 0.000 1.248 39 C CA 1.052 60.037 59.018 -0.055 0.000 1.742 39 C CB -0.816 26.888 27.740 -0.059 0.000 2.017 39 C HN 0.444 nan 8.230 nan 0.000 0.481 40 V N 0.735 120.622 119.914 -0.045 0.000 2.649 40 V HA 0.034 4.154 4.120 0.000 0.000 0.248 40 V C 2.571 178.643 176.094 -0.037 0.000 1.054 40 V CA 2.087 64.363 62.300 -0.039 0.000 1.073 40 V CB -1.212 30.589 31.823 -0.036 0.000 0.699 40 V HN 0.630 nan 8.190 nan 0.000 0.463 41 G N -0.609 108.166 108.800 -0.041 0.000 2.404 41 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 41 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 41 G C 1.444 176.318 174.900 -0.042 0.000 1.174 41 G CA 0.672 45.747 45.100 -0.041 0.000 0.780 41 G HN 0.489 nan 8.290 nan 0.000 0.537 42 E N -0.383 119.789 120.200 -0.047 0.000 2.453 42 E HA 0.268 4.618 4.350 0.000 0.000 0.211 42 E C 1.391 177.968 176.600 -0.039 0.000 0.897 42 E CA 0.567 56.940 56.400 -0.045 0.000 1.063 42 E CB 1.183 30.847 29.700 -0.060 0.000 1.080 42 E HN 0.425 nan 8.360 nan 0.000 0.512 43 G N 1.049 109.824 108.800 -0.041 0.000 2.741 43 G HA2 -0.310 3.650 3.960 0.000 0.000 0.222 43 G HA3 -0.310 3.650 3.960 0.000 0.000 0.222 43 G C 0.660 175.533 174.900 -0.044 0.000 1.364 43 G CA -0.149 44.926 45.100 -0.040 0.000 0.866 43 G HN 0.132 nan 8.290 nan 0.000 0.555 44 V N 1.638 121.525 119.914 -0.046 0.000 3.078 44 V HA -0.102 4.018 4.120 0.000 0.000 0.265 44 V C 2.952 179.022 176.094 -0.041 0.000 1.122 44 V CA 2.965 65.232 62.300 -0.055 0.000 1.141 44 V CB -0.779 31.006 31.823 -0.062 0.000 0.735 44 V HN 0.885 nan 8.190 nan 0.000 0.498 45 R N 0.832 121.315 120.500 -0.028 0.000 2.139 45 R HA -0.124 4.216 4.340 0.000 0.000 0.243 45 R C 2.091 178.387 176.300 -0.008 0.000 1.145 45 R CA 1.853 57.945 56.100 -0.014 0.000 0.976 45 R CB -0.939 29.356 30.300 -0.008 0.000 0.866 45 R HN 0.426 nan 8.270 nan 0.000 0.449 46 A N 1.284 124.091 122.820 -0.021 0.000 1.933 46 A HA -0.058 4.262 4.320 0.000 0.000 0.218 46 A C 2.381 179.964 177.584 -0.002 0.000 1.175 46 A CA 1.578 53.606 52.037 -0.016 0.000 0.628 46 A CB -0.463 18.510 19.000 -0.045 0.000 0.814 46 A HN 0.196 nan 8.150 nan 0.000 0.444 47 V N -0.053 119.844 119.914 -0.028 0.000 2.295 47 V HA -0.252 3.868 4.120 0.000 0.000 0.246 47 V C 2.631 178.716 176.094 -0.016 0.000 1.049 47 V CA 2.278 64.556 62.300 -0.037 0.000 1.024 47 V CB -0.821 30.953 31.823 -0.082 0.000 0.648 47 V HN 0.670 nan 8.190 nan 0.000 0.447 48 R N 0.062 120.553 120.500 -0.015 0.000 2.083 48 R HA -0.201 4.140 4.340 0.000 0.000 0.237 48 R C 2.040 178.346 176.300 0.010 0.000 1.137 48 R CA 2.219 58.316 56.100 -0.005 0.000 0.951 48 R CB -0.339 29.958 30.300 -0.005 0.000 0.851 48 R HN 0.507 nan 8.270 nan 0.000 0.434 49 D N 0.297 120.716 120.400 0.031 0.000 2.117 49 D HA -0.119 4.521 4.640 0.000 0.000 0.198 49 D C 1.954 178.289 176.300 0.060 0.000 0.982 49 D CA 0.981 55.014 54.000 0.055 0.000 0.828 49 D CB -0.082 40.794 40.800 0.126 0.000 0.967 49 D HN 0.252 nan 8.370 nan 0.000 0.464 50 L N 0.172 121.459 121.223 0.107 0.000 2.072 50 L HA -0.125 4.215 4.340 0.000 0.000 0.205 50 L C 2.260 179.193 176.870 0.105 0.000 1.079 50 L CA 0.866 55.809 54.840 0.172 0.000 0.752 50 L CB -0.150 42.026 42.059 0.196 0.000 0.906 50 L HN -0.075 nan 8.230 nan 0.000 0.436 51 K N 0.505 120.932 120.400 0.045 0.000 2.097 51 K HA -0.115 4.205 4.320 0.000 0.000 0.206 51 K C 1.989 178.584 176.600 -0.008 0.000 1.049 51 K CA 1.443 57.743 56.287 0.022 0.000 0.933 51 K CB -0.275 32.227 32.500 0.003 0.000 0.717 51 K HN 0.240 nan 8.250 nan 0.000 0.442 52 A N 0.372 123.170 122.820 -0.036 0.000 1.902 52 A HA -0.090 4.230 4.320 0.000 0.000 0.217 52 A C 2.163 179.655 177.584 -0.153 0.000 1.181 52 A CA 1.462 53.458 52.037 -0.068 0.000 0.623 52 A CB -0.604 18.360 19.000 -0.061 0.000 0.818 52 A HN 0.305 nan 8.150 nan 0.000 0.443 53 L N -2.462 118.594 121.223 -0.279 0.000 2.093 53 L HA -0.108 4.232 4.340 0.000 0.000 0.208 53 L C 0.472 176.919 176.870 -0.705 0.000 1.085 53 L CA 0.880 55.339 54.840 -0.635 0.000 0.755 53 L CB -0.162 41.266 42.059 -1.051 0.000 0.904 53 L HN 0.516 nan 8.230 nan 0.000 0.435 54 Y N -1.532 118.787 120.300 0.032 0.000 2.473 54 Y HA 0.257 4.807 4.550 0.000 0.000 0.345 54 Y C -1.696 174.213 175.900 0.015 0.000 0.932 54 Y CA -2.567 55.556 58.100 0.037 0.000 1.124 54 Y CB -0.327 38.071 38.460 -0.103 0.000 1.162 54 Y HN -0.014 nan 8.280 nan 0.000 0.629 55 P HA -0.180 nan 4.420 nan 0.000 0.226 55 P C 1.000 178.382 177.300 0.137 0.000 1.153 55 P CA 1.645 64.818 63.100 0.121 0.000 0.777 55 P CB 0.148 31.898 31.700 0.084 0.000 0.794 56 H N -1.787 117.294 119.070 0.018 0.000 2.547 56 H HA 0.244 4.800 4.556 0.000 0.000 0.266 56 H C 0.272 175.591 175.328 -0.016 0.000 0.988 56 H CA 0.100 56.150 56.048 0.003 0.000 1.147 56 H CB -0.227 29.541 29.762 0.011 0.000 1.365 56 H HN -0.040 nan 8.280 nan 0.000 0.589 57 K N 1.404 121.599 120.400 -0.341 0.000 2.118 57 K HA 0.369 4.690 4.320 0.000 0.000 0.254 57 K C 0.226 176.681 176.600 -0.241 0.000 0.961 57 K CA -1.020 55.071 56.287 -0.326 0.000 0.876 57 K CB 2.154 34.431 32.500 -0.371 0.000 1.077 57 K HN 0.081 nan 8.250 nan 0.000 0.440 58 I N 1.834 122.217 120.570 -0.311 0.000 2.598 58 I HA -0.010 4.161 4.170 0.000 0.000 0.284 58 I C 0.017 175.900 176.117 -0.391 0.000 1.140 58 I CA -0.293 60.741 61.300 -0.443 0.000 1.420 58 I CB 0.465 38.019 38.000 -0.743 0.000 1.387 58 I HN -0.021 nan 8.210 nan 0.000 0.553 59 V N 7.686 127.405 119.914 -0.325 0.000 2.384 59 V HA 0.304 4.424 4.120 0.000 0.000 0.287 59 V C -0.106 175.863 176.094 -0.209 0.000 1.020 59 V CA -0.647 61.524 62.300 -0.215 0.000 0.850 59 V CB 1.736 33.488 31.823 -0.117 0.000 0.987 59 V HN 0.455 nan 8.190 nan 0.000 0.436 60 L N 5.407 126.543 121.223 -0.145 0.000 2.296 60 L HA 0.782 5.122 4.340 0.000 0.000 0.286 60 L C 0.178 177.020 176.870 -0.047 0.000 1.023 60 L CA -0.274 54.551 54.840 -0.025 0.000 0.812 60 L CB 1.386 43.493 42.059 0.080 0.000 1.223 60 L HN 0.731 nan 8.230 nan 0.000 0.421 61 A N 3.803 126.578 122.820 -0.074 0.000 2.279 61 A HA 0.230 4.550 4.320 0.000 0.000 0.306 61 A C -0.059 177.480 177.584 -0.074 0.000 1.300 61 A CA -0.519 51.458 52.037 -0.100 0.000 0.925 61 A CB -0.059 18.839 19.000 -0.170 0.000 1.152 61 A HN 0.713 nan 8.150 nan 0.000 0.544 62 D N 3.394 123.762 120.400 -0.053 0.000 2.713 62 D HA 0.390 5.030 4.640 0.000 0.000 0.229 62 D C 1.159 177.422 176.300 -0.062 0.000 1.136 62 D CA 0.584 54.559 54.000 -0.041 0.000 1.010 62 D CB 0.246 41.038 40.800 -0.014 0.000 1.084 62 D HN 0.490 nan 8.370 nan 0.000 0.495 63 A N 1.939 124.711 122.820 -0.081 0.000 2.072 63 A HA 0.364 4.684 4.320 0.000 0.000 0.216 63 A C 1.512 179.046 177.584 -0.083 0.000 1.156 63 A CA 0.717 52.703 52.037 -0.084 0.000 0.701 63 A CB -0.172 18.768 19.000 -0.101 0.000 0.816 63 A HN 0.907 nan 8.150 nan 0.000 0.458 64 A N -0.812 121.952 122.820 -0.094 0.000 2.687 64 A HA -0.173 4.147 4.320 0.000 0.000 0.299 64 A C 0.215 177.743 177.584 -0.093 0.000 1.497 64 A CA 0.747 52.718 52.037 -0.109 0.000 0.751 64 A CB -2.608 16.324 19.000 -0.113 0.000 1.048 64 A HN 0.578 nan 8.150 nan 0.000 0.464 65 I N -0.809 119.708 120.570 -0.088 0.000 2.742 65 I HA 0.073 4.243 4.170 0.000 0.000 0.287 65 I C 1.466 177.549 176.117 -0.057 0.000 1.186 65 I CA 0.832 62.092 61.300 -0.066 0.000 1.417 65 I CB 0.820 38.785 38.000 -0.059 0.000 1.377 65 I HN 0.592 nan 8.210 nan 0.000 0.556 66 A N 4.338 127.135 122.820 -0.039 0.000 2.197 66 A HA 0.173 4.494 4.320 0.000 0.000 0.210 66 A C 0.363 177.944 177.584 -0.006 0.000 1.180 66 A CA 0.516 52.539 52.037 -0.024 0.000 0.846 66 A CB 0.143 19.130 19.000 -0.022 0.000 0.884 66 A HN 0.733 nan 8.150 nan 0.000 0.487 67 D N -4.174 116.222 120.400 -0.006 0.000 2.725 67 D HA 0.441 5.081 4.640 0.000 0.000 0.292 67 D C -0.389 175.913 176.300 0.004 0.000 1.288 67 D CA 0.546 54.549 54.000 0.005 0.000 0.784 67 D CB 0.865 41.669 40.800 0.007 0.000 1.308 67 D HN 1.019 nan 8.370 nan 0.000 0.429 68 A N 0.148 122.975 122.820 0.012 0.000 2.739 68 A HA -0.030 4.290 4.320 0.000 0.000 0.296 68 A C 1.493 179.087 177.584 0.017 0.000 1.488 68 A CA 1.958 54.004 52.037 0.015 0.000 0.746 68 A CB -2.192 16.813 19.000 0.008 0.000 1.047 68 A HN 0.970 nan 8.150 nan 0.000 0.477 69 G N -0.235 108.579 108.800 0.024 0.000 2.440 69 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 69 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 69 G C 1.406 176.336 174.900 0.050 0.000 1.154 69 G CA 1.278 46.397 45.100 0.030 0.000 0.767 69 G HN 0.759 nan 8.290 nan 0.000 0.552 70 K N -0.225 120.208 120.400 0.055 0.000 2.103 70 K HA 0.131 4.451 4.320 0.000 0.000 0.204 70 K C 2.445 179.089 176.600 0.073 0.000 1.052 70 K CA 0.629 56.962 56.287 0.075 0.000 0.945 70 K CB -0.133 32.407 32.500 0.066 0.000 0.722 70 K HN 0.333 nan 8.250 nan 0.000 0.443 71 I N 1.229 121.828 120.570 0.048 0.000 2.133 71 I HA -0.270 3.901 4.170 0.000 0.000 0.238 71 I C 2.300 178.431 176.117 0.023 0.000 1.074 71 I CA 1.208 62.531 61.300 0.038 0.000 1.342 71 I CB -0.221 37.794 38.000 0.025 0.000 1.053 71 I HN 0.073 nan 8.210 nan 0.000 0.404 72 L N 0.403 121.630 121.223 0.007 0.000 2.083 72 L HA -0.194 4.146 4.340 0.000 0.000 0.209 72 L C 2.816 179.660 176.870 -0.043 0.000 1.083 72 L CA 1.668 56.494 54.840 -0.024 0.000 0.752 72 L CB -0.533 41.507 42.059 -0.033 0.000 0.899 72 L HN 0.392 nan 8.230 nan 0.000 0.433 73 S N -0.321 115.381 115.700 0.003 0.000 2.387 73 S HA -0.231 4.239 4.470 0.000 0.000 0.226 73 S C 2.104 176.744 174.600 0.066 0.000 1.026 73 S CA 0.795 59.004 58.200 0.014 0.000 0.972 73 S CB -0.354 62.945 63.200 0.165 0.000 0.814 73 S HN 0.342 nan 8.310 nan 0.000 0.477 74 R N 0.655 121.222 120.500 0.111 0.000 2.105 74 R HA 0.002 4.342 4.340 0.000 0.000 0.239 74 R C 2.430 178.713 176.300 -0.028 0.000 1.135 74 R CA 1.757 57.915 56.100 0.096 0.000 0.967 74 R CB -0.417 29.973 30.300 0.150 0.000 0.861 74 R HN 0.492 nan 8.270 nan 0.000 0.442 75 M N -0.581 118.996 119.600 -0.038 0.000 2.117 75 M HA -0.230 4.250 4.480 0.000 0.000 0.262 75 M C 2.505 178.723 176.300 -0.137 0.000 1.065 75 M CA 1.529 56.791 55.300 -0.064 0.000 1.114 75 M CB -0.195 32.374 32.600 -0.052 0.000 1.361 75 M HN 0.312 nan 8.290 nan 0.000 0.408 76 C N -0.430 118.737 119.300 -0.222 0.000 2.446 76 C HA -0.120 4.340 4.460 0.000 0.000 0.277 76 C C 2.493 177.223 174.990 -0.434 0.000 1.275 76 C CA 0.528 59.338 59.018 -0.346 0.000 1.727 76 C CB -1.110 26.346 27.740 -0.474 0.000 2.010 76 C HN 0.434 nan 8.230 nan 0.000 0.486 77 F N 1.218 120.930 119.950 -0.397 0.000 2.259 77 F HA -0.045 4.482 4.527 0.000 0.000 0.298 77 F C 2.367 177.729 175.800 -0.731 0.000 1.088 77 F CA 1.219 58.784 58.000 -0.725 0.000 1.358 77 F CB -0.830 37.380 39.000 -1.318 0.000 1.040 77 F HN 0.330 nan 8.300 nan 0.000 0.505 78 E N -0.158 119.836 120.200 -0.342 0.000 2.204 78 E HA -0.127 4.223 4.350 0.000 0.000 0.195 78 E C 1.953 178.541 176.600 -0.020 0.000 0.990 78 E CA 0.847 57.215 56.400 -0.054 0.000 0.821 78 E CB -0.215 29.506 29.700 0.036 0.000 0.750 78 E HN 0.316 nan 8.360 nan 0.000 0.477 79 A N 0.668 123.443 122.820 -0.076 0.000 2.302 79 A HA 0.038 4.358 4.320 0.000 0.000 0.219 79 A C 0.135 177.693 177.584 -0.044 0.000 1.243 79 A CA 0.284 52.289 52.037 -0.052 0.000 0.856 79 A CB -0.478 18.479 19.000 -0.072 0.000 0.893 79 A HN 0.403 nan 8.150 nan 0.000 0.491 80 N N -2.484 116.198 118.700 -0.031 0.000 2.882 80 N HA -0.149 4.591 4.740 0.000 0.000 0.249 80 N C 0.225 175.732 175.510 -0.004 0.000 1.079 80 N CA 0.143 53.204 53.050 0.017 0.000 0.800 80 N CB -1.775 36.730 38.487 0.031 0.000 1.124 80 N HN 0.722 nan 8.380 nan 0.000 0.557 81 A N 0.356 123.125 122.820 -0.084 0.000 2.531 81 A HA 0.056 4.376 4.320 0.000 0.000 0.236 81 A C 1.071 178.692 177.584 0.062 0.000 1.062 81 A CA 0.559 52.520 52.037 -0.127 0.000 0.760 81 A CB 0.322 19.090 19.000 -0.386 0.000 0.995 81 A HN 0.256 nan 8.150 nan 0.000 0.501 82 D N 0.344 120.756 120.400 0.020 0.000 2.201 82 D HA 0.023 4.663 4.640 0.000 0.000 0.209 82 D C -0.222 176.348 176.300 0.450 0.000 0.961 82 D CA 1.140 55.212 54.000 0.120 0.000 0.861 82 D CB 0.148 40.796 40.800 -0.253 0.000 0.997 82 D HN 0.641 nan 8.370 nan 0.000 0.486 83 W N 0.715 122.062 121.300 0.080 0.000 2.950 83 W HA 0.471 5.132 4.660 0.000 0.000 0.340 83 W C -0.387 176.054 176.519 -0.131 0.000 1.139 83 W CA -1.282 56.099 57.345 0.061 0.000 1.188 83 W CB 0.781 30.257 29.460 0.027 0.000 1.426 83 W HN -0.366 nan 8.180 nan 0.000 0.531 84 V N -1.013 118.969 119.914 0.114 0.000 2.925 84 V HA 0.863 4.983 4.120 0.000 0.000 0.311 84 V C -0.237 175.835 176.094 -0.037 0.000 1.104 84 V CA -1.063 61.194 62.300 -0.073 0.000 0.954 84 V CB 1.181 32.850 31.823 -0.256 0.000 1.022 84 V HN 0.567 nan 8.190 nan 0.000 0.427 85 T N 0.540 115.051 114.554 -0.072 0.000 2.875 85 T HA 0.804 5.154 4.350 0.000 0.000 0.284 85 T C -0.449 174.174 174.700 -0.127 0.000 0.995 85 T CA -0.667 61.369 62.100 -0.107 0.000 1.060 85 T CB 1.523 70.333 68.868 -0.097 0.000 0.967 85 T HN 1.018 nan 8.240 nan 0.000 0.476 86 V N 3.582 123.390 119.914 -0.176 0.000 2.487 86 V HA 0.419 4.539 4.120 0.000 0.000 0.298 86 V C 0.054 176.005 176.094 -0.238 0.000 1.028 86 V CA -1.071 61.123 62.300 -0.176 0.000 0.860 86 V CB 1.520 33.241 31.823 -0.170 0.000 0.991 86 V HN 0.990 nan 8.190 nan 0.000 0.427 87 I N 5.052 125.513 120.570 -0.182 0.000 2.692 87 I HA 0.076 4.246 4.170 0.000 0.000 0.284 87 I C 1.667 177.673 176.117 -0.185 0.000 1.159 87 I CA 0.209 61.394 61.300 -0.191 0.000 1.423 87 I CB 1.074 38.999 38.000 -0.126 0.000 1.380 87 I HN 0.963 nan 8.210 nan 0.000 0.580 88 C N 4.041 123.211 119.300 -0.216 0.000 2.422 88 C HA -0.146 4.314 4.460 0.000 0.000 0.279 88 C C 2.607 177.704 174.990 0.178 0.000 1.305 88 C CA 0.611 59.556 59.018 -0.122 0.000 1.757 88 C CB -2.486 25.178 27.740 -0.126 0.000 1.962 88 C HN 0.917 nan 8.230 nan 0.000 0.499 89 C N 1.627 120.998 119.300 0.118 0.000 2.576 89 C HA 0.602 5.062 4.460 0.000 0.000 0.267 89 C C 1.641 176.700 174.990 0.116 0.000 1.364 89 C CA -0.844 58.267 59.018 0.154 0.000 1.723 89 C CB -2.453 25.369 27.740 0.137 0.000 1.778 89 C HN 0.757 nan 8.230 nan 0.000 0.572 90 A N 1.573 124.441 122.820 0.080 0.000 2.555 90 A HA 0.238 4.559 4.320 0.000 0.000 0.233 90 A C 0.205 177.856 177.584 0.111 0.000 1.060 90 A CA 0.380 52.456 52.037 0.066 0.000 0.759 90 A CB -0.140 18.877 19.000 0.028 0.000 0.995 90 A HN 0.700 nan 8.150 nan 0.000 0.506 91 D N 0.667 121.117 120.400 0.083 0.000 2.506 91 D HA 0.003 4.643 4.640 0.000 0.000 0.234 91 D C 1.084 177.453 176.300 0.115 0.000 1.143 91 D CA 0.180 54.233 54.000 0.088 0.000 0.871 91 D CB 0.260 41.097 40.800 0.061 0.000 1.190 91 D HN 0.408 nan 8.370 nan 0.000 0.459 92 I N 3.341 123.986 120.570 0.125 0.000 2.335 92 I HA -0.258 3.912 4.170 0.000 0.000 0.251 92 I C 1.498 177.686 176.117 0.118 0.000 1.129 92 I CA 1.426 62.819 61.300 0.154 0.000 1.402 92 I CB -0.353 37.716 38.000 0.115 0.000 1.069 92 I HN 0.486 nan 8.210 nan 0.000 0.424 93 N N -0.399 118.351 118.700 0.083 0.000 2.309 93 N HA -0.110 4.630 4.740 0.000 0.000 0.182 93 N C 1.692 177.238 175.510 0.061 0.000 1.018 93 N CA 1.655 54.744 53.050 0.065 0.000 0.876 93 N CB -0.288 38.229 38.487 0.051 0.000 0.972 93 N HN 0.418 nan 8.380 nan 0.000 0.434 94 T N 1.212 115.803 114.554 0.061 0.000 2.737 94 T HA -0.040 4.310 4.350 0.000 0.000 0.265 94 T C 2.089 176.816 174.700 0.044 0.000 1.038 94 T CA 1.300 63.427 62.100 0.046 0.000 1.144 94 T CB -0.251 68.639 68.868 0.037 0.000 0.866 94 T HN 0.300 nan 8.240 nan 0.000 0.434 95 A N 1.747 124.600 122.820 0.056 0.000 1.902 95 A HA -0.142 4.179 4.320 0.000 0.000 0.217 95 A C 2.256 179.876 177.584 0.059 0.000 1.181 95 A CA 1.632 53.692 52.037 0.039 0.000 0.623 95 A CB -0.447 18.589 19.000 0.059 0.000 0.818 95 A HN 0.454 nan 8.150 nan 0.000 0.443 96 K N -0.883 119.565 120.400 0.080 0.000 2.057 96 K HA -0.075 4.245 4.320 0.000 0.000 0.206 96 K C 2.154 178.789 176.600 0.059 0.000 1.050 96 K CA 1.009 57.338 56.287 0.071 0.000 0.935 96 K CB -0.418 32.124 32.500 0.070 0.000 0.715 96 K HN 0.469 nan 8.250 nan 0.000 0.439 97 G N 1.186 110.021 108.800 0.058 0.000 2.421 97 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 97 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 97 G C 1.627 176.570 174.900 0.073 0.000 1.171 97 G CA 0.969 46.104 45.100 0.059 0.000 0.775 97 G HN 0.351 nan 8.290 nan 0.000 0.543 98 A N 0.331 123.195 122.820 0.074 0.000 1.902 98 A HA 0.064 4.384 4.320 0.000 0.000 0.217 98 A C 2.359 180.018 177.584 0.124 0.000 1.181 98 A CA 1.662 53.764 52.037 0.108 0.000 0.623 98 A CB -0.468 18.578 19.000 0.076 0.000 0.818 98 A HN 0.402 nan 8.150 nan 0.000 0.443 99 L N 0.355 121.625 121.223 0.078 0.000 2.046 99 L HA -0.174 4.166 4.340 0.000 0.000 0.208 99 L C 1.961 178.855 176.870 0.040 0.000 1.077 99 L CA 2.723 57.597 54.840 0.058 0.000 0.747 99 L CB -0.729 41.356 42.059 0.043 0.000 0.896 99 L HN 0.522 nan 8.230 nan 0.000 0.432 100 D N -1.412 119.014 120.400 0.045 0.000 2.123 100 D HA -0.192 4.449 4.640 0.000 0.000 0.196 100 D C 2.101 178.421 176.300 0.033 0.000 0.992 100 D CA 1.589 55.608 54.000 0.032 0.000 0.833 100 D CB 0.051 40.873 40.800 0.037 0.000 0.954 100 D HN 0.205 nan 8.370 nan 0.000 0.455 101 V N 0.646 120.604 119.914 0.074 0.000 2.358 101 V HA -0.197 3.923 4.120 0.000 0.000 0.246 101 V C 2.567 178.664 176.094 0.004 0.000 1.047 101 V CA 1.663 64.038 62.300 0.124 0.000 1.035 101 V CB -0.975 30.979 31.823 0.220 0.000 0.658 101 V HN 0.343 nan 8.190 nan 0.000 0.452 102 A N -0.138 122.604 122.820 -0.131 0.000 1.948 102 A HA -0.279 4.041 4.320 0.000 0.000 0.220 102 A C 2.291 179.696 177.584 -0.299 0.000 1.177 102 A CA 2.107 53.816 52.037 -0.547 0.000 0.636 102 A CB -0.469 18.446 19.000 -0.142 0.000 0.815 102 A HN 0.553 nan 8.150 nan 0.000 0.449 103 K N -0.401 119.930 120.400 -0.116 0.000 2.148 103 K HA -0.146 4.174 4.320 0.000 0.000 0.204 103 K C 1.799 178.344 176.600 -0.092 0.000 1.050 103 K CA 1.385 57.627 56.287 -0.074 0.000 0.942 103 K CB -0.218 32.259 32.500 -0.039 0.000 0.724 103 K HN 0.661 nan 8.250 nan 0.000 0.446 104 E N -0.099 120.036 120.200 -0.107 0.000 2.160 104 E HA -0.165 4.185 4.350 0.000 0.000 0.195 104 E C 1.054 177.434 176.600 -0.366 0.000 0.991 104 E CA 1.110 57.370 56.400 -0.232 0.000 0.810 104 E CB -0.077 29.437 29.700 -0.310 0.000 0.742 104 E HN 0.286 nan 8.360 nan 0.000 0.466 105 F N 0.257 120.064 119.950 -0.238 0.000 2.639 105 F HA 0.209 4.736 4.527 0.000 0.000 0.302 105 F C 0.306 176.015 175.800 -0.151 0.000 1.097 105 F CA -0.358 57.521 58.000 -0.202 0.000 1.294 105 F CB 0.255 39.067 39.000 -0.314 0.000 1.027 105 F HN -0.168 nan 8.300 nan 0.000 0.550 106 N N 0.796 119.491 118.700 -0.008 0.000 2.721 106 N HA -0.162 4.579 4.740 0.000 0.000 0.249 106 N C 0.468 176.018 175.510 0.067 0.000 1.072 106 N CA 0.851 53.913 53.050 0.020 0.000 0.710 106 N CB -1.194 37.315 38.487 0.037 0.000 0.993 106 N HN 0.509 nan 8.380 nan 0.000 0.547 107 G N -0.946 107.849 108.800 -0.008 0.000 2.702 107 G HA2 0.559 4.519 3.960 0.000 0.000 0.254 107 G HA3 0.559 4.519 3.960 0.000 0.000 0.254 107 G C -0.665 174.340 174.900 0.174 0.000 1.380 107 G CA 0.100 45.290 45.100 0.149 0.000 1.042 107 G HN 0.170 nan 8.290 nan 0.000 0.557 108 D N -2.563 118.058 120.400 0.368 0.000 2.599 108 D HA 0.526 5.166 4.640 0.000 0.000 0.252 108 D C -1.136 175.271 176.300 0.177 0.000 1.232 108 D CA -0.272 53.822 54.000 0.156 0.000 0.819 108 D CB 2.310 43.072 40.800 -0.064 0.000 1.401 108 D HN 0.220 nan 8.370 nan 0.000 0.429 109 V N 1.930 121.853 119.914 0.015 0.000 2.555 109 V HA 0.481 4.601 4.120 0.000 0.000 0.302 109 V C -0.467 175.526 176.094 -0.168 0.000 1.038 109 V CA -0.632 61.656 62.300 -0.020 0.000 0.887 109 V CB 1.765 33.589 31.823 0.002 0.000 0.991 109 V HN 0.435 nan 8.190 nan 0.000 0.434 110 Q N 3.947 123.628 119.800 -0.199 0.000 2.337 110 Q HA 0.573 4.913 4.340 0.000 0.000 0.266 110 Q C -1.188 174.609 176.000 -0.339 0.000 1.023 110 Q CA -0.853 54.780 55.803 -0.283 0.000 0.829 110 Q CB 2.683 31.260 28.738 -0.269 0.000 1.306 110 Q HN 0.466 nan 8.270 nan 0.000 0.449 111 I N 2.143 122.409 120.570 -0.506 0.000 2.371 111 I HA 0.113 4.283 4.170 0.000 0.000 0.290 111 I C 0.276 176.024 176.117 -0.614 0.000 1.028 111 I CA -0.132 60.737 61.300 -0.719 0.000 1.345 111 I CB 0.931 38.124 38.000 -1.345 0.000 1.407 111 I HN 0.722 nan 8.210 nan 0.000 0.501 112 E N 6.734 126.643 120.200 -0.486 0.000 2.152 112 E HA 0.315 4.666 4.350 0.000 0.000 0.285 112 E C -0.963 175.344 176.600 -0.488 0.000 1.043 112 E CA -0.389 55.781 56.400 -0.383 0.000 0.839 112 E CB 0.587 30.096 29.700 -0.319 0.000 1.069 112 E HN 0.430 nan 8.360 nan 0.000 0.399 113 L N 5.182 126.105 121.223 -0.500 0.000 2.314 113 L HA 0.354 4.694 4.340 0.000 0.000 0.275 113 L C -0.586 176.059 176.870 -0.375 0.000 1.068 113 L CA -0.361 54.078 54.840 -0.668 0.000 0.894 113 L CB 0.782 42.232 42.059 -1.015 0.000 1.275 113 L HN 0.484 nan 8.230 nan 0.000 0.432 114 T N 1.578 115.964 114.554 -0.278 0.000 2.881 114 T HA 0.668 5.018 4.350 0.000 0.000 0.291 114 T C 0.460 175.129 174.700 -0.051 0.000 0.990 114 T CA 0.077 62.045 62.100 -0.219 0.000 0.976 114 T CB 1.978 70.606 68.868 -0.399 0.000 0.970 114 T HN 0.885 nan 8.240 nan 0.000 0.438 115 G N 2.579 111.387 108.800 0.012 0.000 2.525 115 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 115 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 115 G C -0.641 174.369 174.900 0.183 0.000 1.238 115 G CA -0.331 44.814 45.100 0.075 0.000 0.926 115 G HN 0.872 nan 8.290 nan 0.000 0.574 116 Y N 3.130 123.463 120.300 0.054 0.000 2.402 116 Y HA 0.541 5.091 4.550 0.000 0.000 0.333 116 Y C 0.744 176.742 175.900 0.163 0.000 1.076 116 Y CA 0.474 58.584 58.100 0.016 0.000 1.299 116 Y CB 0.320 38.770 38.460 -0.017 0.000 1.197 116 Y HN 0.795 nan 8.280 nan 0.000 0.517 117 W N 4.092 124.965 121.300 -0.711 0.000 2.988 117 W HA 0.587 5.247 4.660 0.000 0.000 0.355 117 W C -1.809 174.249 176.519 -0.768 0.000 1.233 117 W CA -0.667 56.330 57.345 -0.581 0.000 1.176 117 W CB 0.627 29.981 29.460 -0.177 0.000 1.477 117 W HN 0.633 nan 8.180 nan 0.000 0.582 118 T N -3.099 111.211 114.554 -0.406 0.000 2.916 118 T HA 0.367 4.717 4.350 0.000 0.000 0.292 118 T C -0.068 174.446 174.700 -0.311 0.000 1.055 118 T CA -0.445 61.362 62.100 -0.487 0.000 1.009 118 T CB 2.063 70.790 68.868 -0.235 0.000 1.118 118 T HN 0.510 nan 8.240 nan 0.000 0.497 119 W N 0.373 121.624 121.300 -0.082 0.000 2.374 119 W HA 0.047 4.707 4.660 0.000 0.000 0.288 119 W C 2.484 178.997 176.519 -0.010 0.000 1.218 119 W CA 0.990 58.362 57.345 0.044 0.000 1.245 119 W CB -0.043 29.430 29.460 0.022 0.000 1.126 119 W HN 0.954 nan 8.180 nan 0.000 0.545 120 E N 0.590 120.854 120.200 0.106 0.000 2.077 120 E HA -0.276 4.074 4.350 0.000 0.000 0.193 120 E C 1.963 178.474 176.600 -0.147 0.000 0.989 120 E CA 1.477 57.881 56.400 0.007 0.000 0.800 120 E CB -0.199 29.497 29.700 -0.007 0.000 0.746 120 E HN 0.410 nan 8.360 nan 0.000 0.452 121 Q N -0.075 119.550 119.800 -0.291 0.000 2.084 121 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 121 Q C 2.263 177.552 176.000 -1.186 0.000 0.978 121 Q CA 1.241 56.612 55.803 -0.719 0.000 0.844 121 Q CB -0.171 28.109 28.738 -0.763 0.000 0.898 121 Q HN 0.362 nan 8.270 nan 0.000 0.426 122 A N 0.967 123.382 122.820 -0.675 0.000 1.892 122 A HA -0.311 4.009 4.320 0.000 0.000 0.218 122 A C 2.047 179.726 177.584 0.159 0.000 1.188 122 A CA 1.928 53.903 52.037 -0.104 0.000 0.631 122 A CB -0.637 18.618 19.000 0.426 0.000 0.822 122 A HN 0.284 nan 8.150 nan 0.000 0.447 123 Q N -0.290 119.556 119.800 0.078 0.000 2.124 123 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 123 Q C 2.143 178.140 176.000 -0.007 0.000 0.977 123 Q CA 2.143 57.981 55.803 0.059 0.000 0.850 123 Q CB -0.420 28.347 28.738 0.048 0.000 0.901 123 Q HN 0.765 nan 8.270 nan 0.000 0.429 124 Q N -1.215 118.506 119.800 -0.131 0.000 2.061 124 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 124 Q C 1.739 177.749 176.000 0.017 0.000 0.984 124 Q CA 1.611 57.341 55.803 -0.122 0.000 0.846 124 Q CB -0.314 28.274 28.738 -0.251 0.000 0.902 124 Q HN 0.539 nan 8.270 nan 0.000 0.421 125 W N 0.811 122.196 121.300 0.142 0.000 2.338 125 W HA -0.122 4.538 4.660 0.000 0.000 0.304 125 W C 2.155 178.768 176.519 0.156 0.000 1.212 125 W CA 0.566 58.011 57.345 0.167 0.000 1.264 125 W CB -0.771 28.821 29.460 0.221 0.000 1.142 125 W HN 0.178 nan 8.180 nan 0.000 0.512 126 R N 0.625 121.308 120.500 0.304 0.000 2.083 126 R HA -0.138 4.203 4.340 0.000 0.000 0.237 126 R C 1.539 177.854 176.300 0.025 0.000 1.137 126 R CA 1.628 57.734 56.100 0.009 0.000 0.951 126 R CB -1.284 28.911 30.300 -0.175 0.000 0.851 126 R HN 0.156 nan 8.270 nan 0.000 0.434 127 D N 0.398 120.822 120.400 0.040 0.000 2.182 127 D HA -0.108 4.532 4.640 0.000 0.000 0.201 127 D C 1.548 177.876 176.300 0.047 0.000 0.986 127 D CA 1.490 55.506 54.000 0.027 0.000 0.847 127 D CB -0.165 40.647 40.800 0.021 0.000 0.942 127 D HN 0.237 nan 8.370 nan 0.000 0.467 128 A N -0.443 122.431 122.820 0.090 0.000 2.168 128 A HA 0.324 4.644 4.320 0.000 0.000 0.215 128 A C 1.815 179.446 177.584 0.079 0.000 1.152 128 A CA 1.394 53.489 52.037 0.097 0.000 0.716 128 A CB -0.174 18.916 19.000 0.150 0.000 0.794 128 A HN 0.294 nan 8.150 nan 0.000 0.465 129 G N -1.357 107.485 108.800 0.070 0.000 2.144 129 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 129 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 129 G C -0.027 174.907 174.900 0.056 0.000 0.988 129 G CA -0.035 45.090 45.100 0.042 0.000 0.659 129 G HN 0.278 nan 8.290 nan 0.000 0.522 130 I N 1.649 122.292 120.570 0.121 0.000 2.533 130 I HA 0.368 4.538 4.170 0.000 0.000 0.284 130 I C 1.592 177.818 176.117 0.182 0.000 1.109 130 I CA 1.196 62.583 61.300 0.145 0.000 1.412 130 I CB 0.835 38.964 38.000 0.215 0.000 1.396 130 I HN 0.162 nan 8.210 nan 0.000 0.543 131 G N 6.243 115.096 108.800 0.088 0.000 3.192 131 G HA2 0.139 4.099 3.960 0.000 0.000 0.239 131 G HA3 0.139 4.099 3.960 0.000 0.000 0.239 131 G C 0.441 175.388 174.900 0.078 0.000 1.084 131 G CA -0.057 45.086 45.100 0.071 0.000 0.784 131 G HN 0.593 nan 8.290 nan 0.000 0.540 132 Q N 0.262 120.065 119.800 0.005 0.000 2.305 132 Q HA 0.526 4.866 4.340 0.000 0.000 0.271 132 Q C -1.249 174.572 176.000 -0.298 0.000 1.046 132 Q CA -0.791 54.908 55.803 -0.174 0.000 0.798 132 Q CB 3.310 31.833 28.738 -0.358 0.000 1.286 132 Q HN 0.144 nan 8.270 nan 0.000 0.435 133 V N -1.286 118.402 119.914 -0.376 0.000 2.914 133 V HA 0.748 4.868 4.120 0.000 0.000 0.314 133 V C -0.677 175.232 176.094 -0.309 0.000 1.084 133 V CA -0.823 61.172 62.300 -0.507 0.000 0.963 133 V CB 2.075 33.423 31.823 -0.792 0.000 1.025 133 V HN 0.470 nan 8.190 nan 0.000 0.432 134 V N 3.723 123.472 119.914 -0.274 0.000 2.313 134 V HA 0.324 4.445 4.120 0.000 0.000 0.278 134 V C -0.762 175.315 176.094 -0.029 0.000 1.017 134 V CA -0.399 61.831 62.300 -0.116 0.000 0.823 134 V CB 0.895 32.698 31.823 -0.032 0.000 1.010 134 V HN 0.893 nan 8.190 nan 0.000 0.443 135 Y N 5.332 125.587 120.300 -0.076 0.000 2.539 135 Y HA 0.326 4.877 4.550 0.000 0.000 0.352 135 Y C 0.581 176.583 175.900 0.171 0.000 1.004 135 Y CA 0.025 58.160 58.100 0.058 0.000 1.278 135 Y CB -0.029 38.513 38.460 0.137 0.000 1.136 135 Y HN 0.604 nan 8.280 nan 0.000 0.528 136 H N 6.092 125.068 119.070 -0.157 0.000 2.459 136 H HA 0.303 4.860 4.556 0.000 0.000 0.332 136 H C -0.347 174.879 175.328 -0.170 0.000 1.094 136 H CA -0.928 55.097 56.048 -0.038 0.000 1.224 136 H CB 1.378 31.073 29.762 -0.113 0.000 1.449 136 H HN 0.539 nan 8.280 nan 0.000 0.484 137 R N 2.585 123.041 120.500 -0.075 0.000 2.216 137 R HA 0.066 4.406 4.340 0.000 0.000 0.332 137 R C -0.054 176.208 176.300 -0.065 0.000 1.056 137 R CA -0.267 55.652 56.100 -0.301 0.000 0.901 137 R CB 0.548 30.346 30.300 -0.837 0.000 1.039 137 R HN 0.565 nan 8.270 nan 0.000 0.456 138 S N 3.270 118.939 115.700 -0.052 0.000 2.558 138 S HA -0.061 4.409 4.470 0.000 0.000 0.293 138 S C 1.422 176.018 174.600 -0.007 0.000 1.292 138 S CA -0.077 58.114 58.200 -0.014 0.000 1.063 138 S CB 0.831 64.005 63.200 -0.045 0.000 0.831 138 S HN 0.860 nan 8.310 nan 0.000 0.499 139 R N 2.886 123.400 120.500 0.025 0.000 2.103 139 R HA -0.145 4.195 4.340 0.000 0.000 0.242 139 R C 0.975 177.276 176.300 0.003 0.000 1.142 139 R CA 2.310 58.423 56.100 0.023 0.000 0.960 139 R CB -0.425 29.893 30.300 0.029 0.000 0.858 139 R HN 0.764 nan 8.270 nan 0.000 0.439 140 D N 0.076 120.472 120.400 -0.007 0.000 2.183 140 D HA -0.084 4.556 4.640 0.000 0.000 0.203 140 D C 1.746 178.036 176.300 -0.016 0.000 0.969 140 D CA 1.257 55.251 54.000 -0.011 0.000 0.842 140 D CB -0.172 40.620 40.800 -0.014 0.000 0.957 140 D HN 0.401 nan 8.370 nan 0.000 0.484 141 A N 1.143 123.947 122.820 -0.027 0.000 1.877 141 A HA -0.245 4.075 4.320 0.000 0.000 0.216 141 A C 2.172 179.732 177.584 -0.039 0.000 1.186 141 A CA 1.767 53.781 52.037 -0.037 0.000 0.620 141 A CB -0.762 18.203 19.000 -0.058 0.000 0.822 141 A HN 0.228 nan 8.150 nan 0.000 0.443 142 Q N -0.422 119.352 119.800 -0.043 0.000 2.061 142 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 142 Q C 2.138 178.136 176.000 -0.002 0.000 0.984 142 Q CA 1.922 57.708 55.803 -0.028 0.000 0.846 142 Q CB -0.375 28.358 28.738 -0.008 0.000 0.902 142 Q HN 0.590 nan 8.270 nan 0.000 0.421 143 A N 0.397 123.217 122.820 0.002 0.000 2.019 143 A HA -0.007 4.313 4.320 0.000 0.000 0.219 143 A C 2.024 179.611 177.584 0.004 0.000 1.164 143 A CA 1.403 53.445 52.037 0.007 0.000 0.644 143 A CB -0.566 18.439 19.000 0.007 0.000 0.805 143 A HN 0.520 nan 8.150 nan 0.000 0.449 144 A N -1.770 121.048 122.820 -0.002 0.000 2.278 144 A HA 0.435 4.755 4.320 0.000 0.000 0.212 144 A C 1.611 179.195 177.584 -0.000 0.000 1.213 144 A CA 1.061 53.097 52.037 -0.002 0.000 0.840 144 A CB -0.937 18.059 19.000 -0.007 0.000 0.866 144 A HN 1.815 nan 8.150 nan 0.000 0.489 145 G N -1.650 107.152 108.800 0.002 0.000 2.157 145 G HA2 -0.191 3.769 3.960 0.000 0.000 0.239 145 G HA3 -0.191 3.769 3.960 0.000 0.000 0.239 145 G C 0.136 175.039 174.900 0.004 0.000 0.982 145 G CA -0.012 45.093 45.100 0.008 0.000 0.650 145 G HN 0.735 nan 8.290 nan 0.000 0.527 146 V N 1.437 121.342 119.914 -0.014 0.000 2.479 146 V HA 0.561 4.681 4.120 0.000 0.000 0.281 146 V C 1.028 177.095 176.094 -0.044 0.000 1.031 146 V CA 0.366 62.648 62.300 -0.031 0.000 1.038 146 V CB 0.880 32.667 31.823 -0.059 0.000 0.981 146 V HN 1.038 nan 8.190 nan 0.000 0.478 147 A N 5.197 128.013 122.820 -0.006 0.000 2.282 147 A HA 0.662 4.982 4.320 0.000 0.000 0.319 147 A C -0.658 176.949 177.584 0.038 0.000 1.121 147 A CA -0.701 51.361 52.037 0.042 0.000 0.836 147 A CB 0.433 19.491 19.000 0.095 0.000 1.146 147 A HN 0.807 nan 8.150 nan 0.000 0.494 148 W N 0.295 121.672 121.300 0.129 0.000 2.181 148 W HA 0.445 5.106 4.660 0.000 0.000 0.335 148 W C 0.840 177.413 176.519 0.090 0.000 1.310 148 W CA 1.614 59.049 57.345 0.151 0.000 1.226 148 W CB 0.780 30.345 29.460 0.175 0.000 1.155 148 W HN 0.953 nan 8.180 nan 0.000 0.565 149 G N 0.825 109.834 108.800 0.347 0.000 2.687 149 G HA2 0.151 4.111 3.960 0.000 0.000 0.291 149 G HA3 0.151 4.111 3.960 0.000 0.000 0.291 149 G C -0.010 174.990 174.900 0.167 0.000 1.420 149 G CA -0.568 44.650 45.100 0.196 0.000 0.796 149 G HN 0.307 nan 8.290 nan 0.000 0.485 150 E N -0.104 120.159 120.200 0.105 0.000 2.153 150 E HA -0.124 4.226 4.350 0.000 0.000 0.194 150 E C 2.691 179.358 176.600 0.112 0.000 0.988 150 E CA 1.326 57.774 56.400 0.080 0.000 0.811 150 E CB -0.259 29.473 29.700 0.052 0.000 0.746 150 E HN 0.498 nan 8.360 nan 0.000 0.466 151 A N 1.585 124.486 122.820 0.135 0.000 1.972 151 A HA -0.194 4.126 4.320 0.000 0.000 0.219 151 A C 1.785 179.506 177.584 0.228 0.000 1.169 151 A CA 1.633 53.767 52.037 0.162 0.000 0.635 151 A CB -0.243 18.848 19.000 0.152 0.000 0.810 151 A HN 0.107 nan 8.150 nan 0.000 0.446 152 D N 0.266 120.828 120.400 0.270 0.000 2.097 152 D HA -0.120 4.520 4.640 0.000 0.000 0.197 152 D C 1.940 178.319 176.300 0.130 0.000 0.984 152 D CA 1.093 55.278 54.000 0.309 0.000 0.826 152 D CB -0.307 40.844 40.800 0.586 0.000 0.973 152 D HN 0.331 nan 8.370 nan 0.000 0.460 153 I N 1.536 122.196 120.570 0.149 0.000 2.208 153 I HA -0.209 3.961 4.170 0.000 0.000 0.245 153 I C 2.370 178.547 176.117 0.100 0.000 1.097 153 I CA 1.213 62.571 61.300 0.097 0.000 1.363 153 I CB -1.607 36.411 38.000 0.029 0.000 1.051 153 I HN -0.019 nan 8.210 nan 0.000 0.413 154 T N 1.329 115.950 114.554 0.111 0.000 2.746 154 T HA -0.085 4.265 4.350 0.000 0.000 0.267 154 T C 2.063 176.863 174.700 0.166 0.000 1.039 154 T CA 1.544 63.710 62.100 0.109 0.000 1.142 154 T CB -0.287 68.640 68.868 0.097 0.000 0.866 154 T HN 0.465 nan 8.240 nan 0.000 0.444 155 A N 0.978 123.954 122.820 0.260 0.000 1.898 155 A HA 0.014 4.335 4.320 0.000 0.000 0.216 155 A C 2.269 180.095 177.584 0.404 0.000 1.181 155 A CA 1.112 53.451 52.037 0.504 0.000 0.620 155 A CB -0.730 18.676 19.000 0.677 0.000 0.819 155 A HN 0.511 nan 8.150 nan 0.000 0.442 156 I N -0.505 120.127 120.570 0.102 0.000 2.226 156 I HA -0.267 3.904 4.170 0.000 0.000 0.245 156 I C 2.458 178.675 176.117 0.166 0.000 1.100 156 I CA 1.522 62.862 61.300 0.068 0.000 1.374 156 I CB -0.219 37.763 38.000 -0.029 0.000 1.057 156 I HN 0.271 nan 8.210 nan 0.000 0.413 157 K N 0.295 120.785 120.400 0.151 0.000 2.057 157 K HA -0.219 4.101 4.320 0.000 0.000 0.207 157 K C 2.274 178.959 176.600 0.141 0.000 1.049 157 K CA 1.320 57.687 56.287 0.133 0.000 0.931 157 K CB -0.227 32.331 32.500 0.096 0.000 0.714 157 K HN 0.204 nan 8.250 nan 0.000 0.440 158 R N 1.221 121.813 120.500 0.154 0.000 2.073 158 R HA -0.122 4.218 4.340 0.000 0.000 0.234 158 R C 2.223 178.690 176.300 0.278 0.000 1.134 158 R CA 1.220 57.387 56.100 0.110 0.000 0.952 158 R CB -0.251 29.992 30.300 -0.095 0.000 0.850 158 R HN 0.099 nan 8.270 nan 0.000 0.433 159 L N -0.020 121.487 121.223 0.473 0.000 2.046 159 L HA -0.182 4.158 4.340 0.000 0.000 0.208 159 L C 2.713 179.844 176.870 0.436 0.000 1.077 159 L CA 1.620 56.810 54.840 0.583 0.000 0.747 159 L CB -0.542 41.807 42.059 0.483 0.000 0.896 159 L HN 0.285 nan 8.230 nan 0.000 0.432 160 S N -0.244 115.620 115.700 0.273 0.000 2.370 160 S HA -0.230 4.240 4.470 0.000 0.000 0.226 160 S C 1.672 176.349 174.600 0.128 0.000 1.033 160 S CA 1.829 60.137 58.200 0.179 0.000 1.011 160 S CB -0.278 63.001 63.200 0.132 0.000 0.852 160 S HN 0.408 nan 8.310 nan 0.000 0.457 161 D N 0.983 121.453 120.400 0.117 0.000 2.218 161 D HA -0.028 4.612 4.640 0.000 0.000 0.204 161 D C 1.752 178.075 176.300 0.038 0.000 0.976 161 D CA 0.978 55.016 54.000 0.063 0.000 0.853 161 D CB -0.324 40.502 40.800 0.044 0.000 0.939 161 D HN 0.510 nan 8.370 nan 0.000 0.481 162 M N -0.992 118.650 119.600 0.069 0.000 2.630 162 M HA 0.083 4.563 4.480 0.000 0.000 0.254 162 M C 1.235 177.425 176.300 -0.184 0.000 1.092 162 M CA 0.968 56.255 55.300 -0.022 0.000 1.087 162 M CB 0.386 33.025 32.600 0.065 0.000 1.453 162 M HN 0.153 nan 8.290 nan 0.000 0.509 163 G N 0.125 108.856 108.800 -0.115 0.000 2.184 163 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 163 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 163 G C -0.035 174.778 174.900 -0.145 0.000 0.995 163 G CA -0.741 44.271 45.100 -0.147 0.000 0.651 163 G HN 0.379 nan 8.290 nan 0.000 0.511 164 F N 1.523 121.479 119.950 0.010 0.000 2.429 164 F HA 0.445 4.972 4.527 0.000 0.000 0.348 164 F C 1.248 176.996 175.800 -0.087 0.000 1.109 164 F CA -0.223 57.756 58.000 -0.035 0.000 1.232 164 F CB 0.760 39.763 39.000 0.005 0.000 1.157 164 F HN -0.171 nan 8.300 nan 0.000 0.564 165 K N 2.458 122.871 120.400 0.022 0.000 2.316 165 K HA 0.352 4.672 4.320 0.000 0.000 0.289 165 K C -0.961 175.589 176.600 -0.082 0.000 1.070 165 K CA -0.399 55.794 56.287 -0.156 0.000 0.928 165 K CB 1.021 33.179 32.500 -0.570 0.000 1.039 165 K HN 0.296 nan 8.250 nan 0.000 0.480 166 V N 3.377 123.270 119.914 -0.035 0.000 2.394 166 V HA 0.145 4.265 4.120 0.000 0.000 0.282 166 V C 0.198 176.220 176.094 -0.119 0.000 1.031 166 V CA -0.640 61.626 62.300 -0.056 0.000 0.881 166 V CB 1.536 33.354 31.823 -0.009 0.000 0.982 166 V HN 0.734 nan 8.190 nan 0.000 0.451 167 T N 4.629 119.101 114.554 -0.137 0.000 2.875 167 T HA 0.548 4.898 4.350 0.000 0.000 0.284 167 T C -0.224 174.357 174.700 -0.198 0.000 0.995 167 T CA -0.260 61.716 62.100 -0.205 0.000 1.060 167 T CB 1.569 70.347 68.868 -0.150 0.000 0.967 167 T HN 0.372 nan 8.240 nan 0.000 0.476 168 V N 2.827 122.542 119.914 -0.331 0.000 2.459 168 V HA 0.797 4.918 4.120 0.000 0.000 0.295 168 V C 0.253 176.282 176.094 -0.108 0.000 1.029 168 V CA -0.452 61.708 62.300 -0.234 0.000 0.874 168 V CB 1.852 33.293 31.823 -0.636 0.000 0.985 168 V HN 1.006 nan 8.190 nan 0.000 0.438 169 T N 2.200 116.798 114.554 0.074 0.000 2.840 169 T HA 0.716 5.066 4.350 0.000 0.000 0.317 169 T C -0.595 174.307 174.700 0.337 0.000 1.401 169 T CA 0.200 62.343 62.100 0.072 0.000 1.028 169 T CB 1.760 70.487 68.868 -0.235 0.000 1.317 169 T HN 1.658 nan 8.240 nan 0.000 0.495 170 G N 0.784 109.776 108.800 0.320 0.000 2.273 170 G HA2 0.453 4.413 3.960 0.000 0.000 0.208 170 G HA3 0.453 4.413 3.960 0.000 0.000 0.208 170 G C 0.761 175.886 174.900 0.375 0.000 1.779 170 G CA 0.508 45.785 45.100 0.296 0.000 1.173 170 G HN 1.943 nan 8.290 nan 0.000 0.616 171 G N -0.383 108.564 108.800 0.244 0.000 2.225 171 G HA2 -0.070 3.890 3.960 0.000 0.000 0.267 171 G HA3 -0.070 3.890 3.960 0.000 0.000 0.267 171 G C 0.553 175.641 174.900 0.313 0.000 1.024 171 G CA 0.392 45.633 45.100 0.235 0.000 0.784 171 G HN 1.521 nan 8.290 nan 0.000 0.507 172 L N 0.567 121.975 121.223 0.309 0.000 2.499 172 L HA 0.573 4.913 4.340 0.000 0.000 0.273 172 L C 0.985 178.036 176.870 0.301 0.000 1.195 172 L CA 0.647 55.657 54.840 0.284 0.000 0.882 172 L CB 0.396 42.569 42.059 0.190 0.000 1.133 172 L HN 0.616 nan 8.230 nan 0.000 0.483 173 A N 3.480 126.447 122.820 0.245 0.000 2.311 173 A HA 0.479 4.799 4.320 0.000 0.000 0.334 173 A C 0.873 178.447 177.584 -0.017 0.000 1.139 173 A CA -0.603 51.535 52.037 0.169 0.000 0.830 173 A CB 0.660 19.717 19.000 0.094 0.000 1.234 173 A HN 0.731 nan 8.150 nan 0.000 0.483 174 L N 0.411 121.421 121.223 -0.356 0.000 2.051 174 L HA -0.184 4.156 4.340 0.000 0.000 0.214 174 L C 1.870 178.563 176.870 -0.294 0.000 1.076 174 L CA 2.567 57.008 54.840 -0.665 0.000 0.758 174 L CB -0.602 41.087 42.059 -0.617 0.000 0.890 174 L HN 0.830 nan 8.230 nan 0.000 0.433 175 E N -0.270 119.835 120.200 -0.158 0.000 2.338 175 E HA -0.155 4.195 4.350 0.000 0.000 0.197 175 E C 1.713 178.277 176.600 -0.059 0.000 1.007 175 E CA 0.989 57.334 56.400 -0.091 0.000 0.849 175 E CB -0.342 29.328 29.700 -0.048 0.000 0.774 175 E HN 0.575 nan 8.360 nan 0.000 0.506 176 D N -0.240 120.138 120.400 -0.036 0.000 2.317 176 D HA -0.034 4.607 4.640 0.000 0.000 0.211 176 D C 1.739 178.055 176.300 0.027 0.000 0.966 176 D CA 0.320 54.316 54.000 -0.007 0.000 0.876 176 D CB 0.059 40.878 40.800 0.032 0.000 0.927 176 D HN 0.238 nan 8.370 nan 0.000 0.519 177 L N 0.845 122.060 121.223 -0.013 0.000 2.042 177 L HA -0.135 4.205 4.340 0.000 0.000 0.210 177 L C -0.494 176.484 176.870 0.181 0.000 1.076 177 L CA 1.260 56.124 54.840 0.039 0.000 0.749 177 L CB -1.634 40.360 42.059 -0.108 0.000 0.893 177 L HN 0.025 nan 8.230 nan 0.000 0.432 178 P HA -0.147 nan 4.420 nan 0.000 0.225 178 P C 1.781 179.015 177.300 -0.109 0.000 1.148 178 P CA 1.071 64.143 63.100 -0.047 0.000 0.779 178 P CB 0.030 31.683 31.700 -0.077 0.000 0.780 179 L N -2.507 118.574 121.223 -0.237 0.000 2.187 179 L HA -0.139 4.201 4.340 0.000 0.000 0.213 179 L C 1.483 178.020 176.870 -0.555 0.000 1.100 179 L CA 1.447 55.981 54.840 -0.510 0.000 0.765 179 L CB -0.742 40.782 42.059 -0.893 0.000 0.904 179 L HN -0.006 nan 8.230 nan 0.000 0.437 180 F N -0.816 119.203 119.950 0.115 0.000 2.695 180 F HA 0.166 4.693 4.527 0.000 0.000 0.303 180 F C 1.247 177.214 175.800 0.278 0.000 1.091 180 F CA -0.527 57.624 58.000 0.253 0.000 1.300 180 F CB -0.125 39.163 39.000 0.480 0.000 1.071 180 F HN -0.149 nan 8.300 nan 0.000 0.578 181 K N 0.739 121.193 120.400 0.089 0.000 2.485 181 K HA 0.268 4.588 4.320 0.000 0.000 0.277 181 K C 1.358 177.872 176.600 -0.142 0.000 0.990 181 K CA 1.195 57.304 56.287 -0.297 0.000 0.994 181 K CB 0.224 32.523 32.500 -0.335 0.000 0.906 181 K HN 0.399 nan 8.250 nan 0.000 0.488 182 G N 3.247 111.903 108.800 -0.240 0.000 2.217 182 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 182 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 182 G C 0.102 175.074 174.900 0.119 0.000 0.990 182 G CA 0.240 45.303 45.100 -0.062 0.000 0.627 182 G HN 0.568 nan 8.290 nan 0.000 0.522 183 I N 2.430 123.169 120.570 0.282 0.000 2.392 183 I HA 0.346 4.516 4.170 0.000 0.000 0.295 183 I C -1.842 174.535 176.117 0.433 0.000 0.985 183 I CA -2.508 58.977 61.300 0.309 0.000 1.221 183 I CB 1.913 40.094 38.000 0.302 0.000 1.366 183 I HN -0.146 nan 8.210 nan 0.000 0.467 184 P HA 0.146 nan 4.420 nan 0.000 0.226 184 P C -0.266 177.062 177.300 0.048 0.000 1.783 184 P CA -0.172 63.049 63.100 0.202 0.000 0.980 184 P CB -0.467 31.315 31.700 0.136 0.000 1.967 185 I N 1.533 122.068 120.570 -0.058 0.000 2.683 185 I HA -0.064 4.107 4.170 0.000 0.000 0.286 185 I C 2.170 178.094 176.117 -0.321 0.000 1.175 185 I CA 0.268 61.378 61.300 -0.316 0.000 1.429 185 I CB -0.464 37.090 38.000 -0.742 0.000 1.371 185 I HN 0.400 nan 8.210 nan 0.000 0.569 186 H N 5.625 124.491 119.070 -0.340 0.000 2.372 186 H HA 0.146 4.702 4.556 0.000 0.000 0.301 186 H C -0.340 174.821 175.328 -0.278 0.000 1.065 186 H CA 0.839 56.738 56.048 -0.247 0.000 1.364 186 H CB 0.930 30.585 29.762 -0.178 0.000 1.406 186 H HN 0.349 nan 8.280 nan 0.000 0.521 187 V N 0.701 120.367 119.914 -0.415 0.000 2.932 187 V HA 0.199 4.319 4.120 0.000 0.000 0.307 187 V C -1.321 174.446 176.094 -0.545 0.000 1.147 187 V CA -0.705 61.351 62.300 -0.407 0.000 0.951 187 V CB 2.183 33.867 31.823 -0.232 0.000 1.031 187 V HN 0.110 nan 8.190 nan 0.000 0.426 188 F N 3.740 123.528 119.950 -0.268 0.000 2.436 188 F HA 0.643 5.171 4.527 0.000 0.000 0.340 188 F C 0.268 175.913 175.800 -0.259 0.000 1.113 188 F CA -0.514 57.320 58.000 -0.276 0.000 1.022 188 F CB 1.524 40.367 39.000 -0.262 0.000 1.128 188 F HN 0.234 nan 8.300 nan 0.000 0.466 189 I N 3.255 123.792 120.570 -0.056 0.000 2.385 189 I HA 0.627 4.797 4.170 0.000 0.000 0.294 189 I C -0.256 175.759 176.117 -0.169 0.000 0.988 189 I CA -0.662 60.563 61.300 -0.124 0.000 1.265 189 I CB 1.491 39.422 38.000 -0.114 0.000 1.388 189 I HN 0.620 nan 8.210 nan 0.000 0.480 190 A N 4.072 126.733 122.820 -0.264 0.000 2.359 190 A HA 0.759 5.079 4.320 0.000 0.000 0.303 190 A C 0.178 177.661 177.584 -0.169 0.000 1.066 190 A CA -0.277 51.590 52.037 -0.283 0.000 0.730 190 A CB 1.390 19.997 19.000 -0.654 0.000 1.211 190 A HN 0.870 nan 8.150 nan 0.000 0.439 191 G N 0.761 109.513 108.800 -0.080 0.000 2.598 191 G HA2 0.125 4.086 3.960 0.000 0.000 0.225 191 G HA3 0.125 4.086 3.960 0.000 0.000 0.225 191 G C 1.160 176.048 174.900 -0.020 0.000 1.631 191 G CA 0.082 45.153 45.100 -0.048 0.000 0.821 191 G HN 0.655 nan 8.290 nan 0.000 0.610 192 R N 0.573 121.080 120.500 0.011 0.000 2.117 192 R HA -0.038 4.302 4.340 0.000 0.000 0.243 192 R C 2.810 179.139 176.300 0.048 0.000 1.143 192 R CA 1.577 57.695 56.100 0.030 0.000 0.968 192 R CB -0.352 29.975 30.300 0.044 0.000 0.863 192 R HN 0.288 nan 8.270 nan 0.000 0.444 193 S N 0.186 115.930 115.700 0.074 0.000 2.447 193 S HA -0.008 4.462 4.470 0.000 0.000 0.233 193 S C 1.740 176.425 174.600 0.141 0.000 1.006 193 S CA 0.824 59.110 58.200 0.143 0.000 0.957 193 S CB 0.012 63.372 63.200 0.265 0.000 0.773 193 S HN 0.232 nan 8.310 nan 0.000 0.507 194 I N 0.236 120.837 120.570 0.053 0.000 2.685 194 I HA 0.032 4.202 4.170 0.000 0.000 0.251 194 I C 2.426 178.554 176.117 0.019 0.000 1.102 194 I CA 0.361 61.681 61.300 0.033 0.000 1.442 194 I CB -0.176 37.797 38.000 -0.046 0.000 1.194 194 I HN 0.065 nan 8.210 nan 0.000 0.448 195 R N 0.929 121.430 120.500 0.001 0.000 2.105 195 R HA -0.155 4.185 4.340 0.000 0.000 0.239 195 R C 0.836 177.143 176.300 0.013 0.000 1.135 195 R CA 1.369 57.469 56.100 0.000 0.000 0.967 195 R CB -0.230 30.065 30.300 -0.008 0.000 0.861 195 R HN 0.370 nan 8.270 nan 0.000 0.442 196 D N -0.195 120.218 120.400 0.022 0.000 2.369 196 D HA 0.132 4.772 4.640 0.000 0.000 0.211 196 D C -0.013 176.305 176.300 0.031 0.000 1.077 196 D CA 0.045 54.060 54.000 0.025 0.000 0.842 196 D CB 0.378 41.193 40.800 0.026 0.000 0.947 196 D HN 0.127 nan 8.370 nan 0.000 0.509 197 A N 0.797 123.640 122.820 0.038 0.000 2.498 197 A HA 0.397 4.717 4.320 0.000 0.000 0.239 197 A C 1.732 179.334 177.584 0.029 0.000 1.068 197 A CA 0.387 52.448 52.037 0.040 0.000 0.766 197 A CB 0.556 19.588 19.000 0.052 0.000 1.003 197 A HN 0.152 nan 8.150 nan 0.000 0.497 198 A N 1.952 124.786 122.820 0.025 0.000 1.958 198 A HA -0.012 4.308 4.320 0.000 0.000 0.221 198 A C 1.554 179.149 177.584 0.019 0.000 1.178 198 A CA 2.244 54.293 52.037 0.019 0.000 0.642 198 A CB -0.326 18.683 19.000 0.016 0.000 0.816 198 A HN 1.477 nan 8.150 nan 0.000 0.453 199 S N -1.177 114.536 115.700 0.022 0.000 2.539 199 S HA 0.514 4.984 4.470 0.000 0.000 0.235 199 S C -2.149 172.468 174.600 0.029 0.000 1.326 199 S CA -1.378 56.835 58.200 0.022 0.000 1.183 199 S CB 1.077 64.288 63.200 0.018 0.000 1.073 199 S HN 0.059 nan 8.310 nan 0.000 0.480 200 P HA -0.107 nan 4.420 nan 0.000 0.218 200 P C 1.486 178.803 177.300 0.029 0.000 1.148 200 P CA 0.749 63.866 63.100 0.029 0.000 0.822 200 P CB 0.153 31.863 31.700 0.016 0.000 0.784 201 V N 0.095 120.022 119.914 0.022 0.000 2.307 201 V HA -0.244 3.876 4.120 0.000 0.000 0.245 201 V C 2.485 178.597 176.094 0.030 0.000 1.045 201 V CA 1.933 64.245 62.300 0.021 0.000 1.024 201 V CB -1.108 30.725 31.823 0.016 0.000 0.651 201 V HN 0.198 nan 8.190 nan 0.000 0.449 202 E N 0.179 120.396 120.200 0.029 0.000 2.077 202 E HA -0.243 4.108 4.350 0.000 0.000 0.193 202 E C 2.251 178.878 176.600 0.046 0.000 0.989 202 E CA 1.411 57.828 56.400 0.028 0.000 0.800 202 E CB -0.212 29.499 29.700 0.018 0.000 0.746 202 E HN 0.560 nan 8.360 nan 0.000 0.452 203 A N 1.254 124.115 122.820 0.068 0.000 1.883 203 A HA -0.150 4.171 4.320 0.000 0.000 0.217 203 A C 2.409 180.134 177.584 0.236 0.000 1.186 203 A CA 2.040 54.156 52.037 0.131 0.000 0.624 203 A CB -0.874 18.215 19.000 0.148 0.000 0.822 203 A HN 0.420 nan 8.150 nan 0.000 0.444 204 A N -0.433 122.481 122.820 0.156 0.000 1.902 204 A HA -0.155 4.165 4.320 0.000 0.000 0.217 204 A C 2.255 179.921 177.584 0.136 0.000 1.181 204 A CA 1.544 53.663 52.037 0.138 0.000 0.623 204 A CB -0.466 18.553 19.000 0.032 0.000 0.818 204 A HN 0.543 nan 8.150 nan 0.000 0.443 205 R N -0.668 119.882 120.500 0.083 0.000 2.092 205 R HA -0.128 4.212 4.340 0.000 0.000 0.231 205 R C 2.433 178.767 176.300 0.058 0.000 1.119 205 R CA 1.549 57.685 56.100 0.060 0.000 0.970 205 R CB -0.290 30.031 30.300 0.035 0.000 0.864 205 R HN 0.689 nan 8.270 nan 0.000 0.440 206 Q N -0.475 119.351 119.800 0.044 0.000 2.124 206 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 206 Q C 1.743 177.718 176.000 -0.043 0.000 0.977 206 Q CA 1.444 57.232 55.803 -0.025 0.000 0.850 206 Q CB -0.098 28.584 28.738 -0.094 0.000 0.901 206 Q HN 0.283 nan 8.270 nan 0.000 0.429 207 F N 1.157 121.089 119.950 -0.030 0.000 2.102 207 F HA -0.193 4.334 4.527 0.000 0.000 0.298 207 F C 2.315 178.096 175.800 -0.031 0.000 1.105 207 F CA 1.225 59.195 58.000 -0.050 0.000 1.239 207 F CB 0.034 38.997 39.000 -0.062 0.000 0.991 207 F HN -0.069 nan 8.300 nan 0.000 0.474 208 K N -0.177 120.326 120.400 0.172 0.000 2.057 208 K HA -0.185 4.135 4.320 0.000 0.000 0.207 208 K C 2.215 178.865 176.600 0.083 0.000 1.049 208 K CA 1.141 57.490 56.287 0.103 0.000 0.931 208 K CB -0.337 32.203 32.500 0.068 0.000 0.714 208 K HN 0.173 nan 8.250 nan 0.000 0.440 209 R N 0.634 121.170 120.500 0.060 0.000 2.096 209 R HA -0.150 4.190 4.340 0.000 0.000 0.240 209 R C 2.545 178.876 176.300 0.052 0.000 1.139 209 R CA 1.970 58.096 56.100 0.044 0.000 0.952 209 R CB -0.323 29.988 30.300 0.017 0.000 0.854 209 R HN 0.062 nan 8.270 nan 0.000 0.436 210 S N -0.155 115.566 115.700 0.035 0.000 2.368 210 S HA -0.065 4.405 4.470 0.000 0.000 0.224 210 S C 1.898 176.591 174.600 0.155 0.000 1.029 210 S CA 1.097 59.322 58.200 0.042 0.000 0.988 210 S CB -0.148 63.027 63.200 -0.041 0.000 0.838 210 S HN 0.323 nan 8.310 nan 0.000 0.462 211 I N 1.550 122.233 120.570 0.188 0.000 2.226 211 I HA -0.160 4.010 4.170 0.000 0.000 0.245 211 I C 2.718 179.056 176.117 0.368 0.000 1.100 211 I CA 1.138 62.637 61.300 0.331 0.000 1.374 211 I CB -0.420 37.676 38.000 0.159 0.000 1.057 211 I HN 0.373 nan 8.210 nan 0.000 0.413 212 A N 0.549 123.494 122.820 0.208 0.000 1.930 212 A HA -0.215 4.105 4.320 0.000 0.000 0.217 212 A C 2.394 180.072 177.584 0.158 0.000 1.175 212 A CA 2.040 54.180 52.037 0.171 0.000 0.627 212 A CB -0.960 18.103 19.000 0.105 0.000 0.815 212 A HN 0.455 nan 8.150 nan 0.000 0.443 213 E N -0.046 120.230 120.200 0.126 0.000 2.047 213 E HA -0.023 4.327 4.350 0.000 0.000 0.191 213 E C 1.904 178.535 176.600 0.052 0.000 0.987 213 E CA 1.364 57.805 56.400 0.069 0.000 0.799 213 E CB -0.781 28.940 29.700 0.035 0.000 0.752 213 E HN 0.614 nan 8.360 nan 0.000 0.449 214 L N -1.654 119.623 121.223 0.090 0.000 2.313 214 L HA 0.116 4.456 4.340 0.000 0.000 0.214 214 L C 1.418 178.111 176.870 -0.295 0.000 1.119 214 L CA 0.189 54.944 54.840 -0.140 0.000 0.809 214 L CB 0.072 41.979 42.059 -0.254 0.000 0.933 214 L HN 0.396 nan 8.230 nan 0.000 0.449 215 W N 0.000 121.338 121.300 0.064 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.387 57.345 0.070 0.000 1.226 215 W CB 0.000 29.518 29.460 0.096 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535