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 1xxl_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHSLGLXIK TAECRAEHRV LDIGAGAGHT ALAFSPYVQE CIGVDATKEX DATA SEQUENCE VEVASSFAQE KGVENVRFQQ GTAESLPFPD DSFDIITCRY AAHHFSDVRK DATA SEQUENCE AVREVARVLK QDGRFLLVDH YAPEDPVLDE FVNHLNRLRD PSHVRESSLS DATA SEQUENCE EWQAXFSANQ LAYQDIQKWN LPIQYDSWIK RGGTPADREK QIITHLNHAS DATA SEQUENCE DEARDTFCIT LNQNGQPISF CLKAILIQGI KREG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.422 175.328 0.157 0.000 0.993 -3 H CA 0.000 56.099 56.048 0.085 0.000 1.023 -3 H CB 0.000 29.908 29.762 0.244 0.000 1.292 -2 H N -0.240 118.911 119.070 0.134 0.000 2.462 -2 H HA -0.066 4.490 4.556 -0.000 0.000 0.292 -2 H C 2.157 177.516 175.328 0.051 0.000 1.049 -2 H CA 1.226 57.319 56.048 0.076 0.000 1.334 -2 H CB 0.240 30.023 29.762 0.037 0.000 1.404 -2 H HN 0.614 nan 8.280 nan 0.000 0.544 -1 H N 0.828 119.960 119.070 0.103 0.000 2.326 -1 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 -1 H C 2.096 177.364 175.328 -0.099 0.000 1.081 -1 H CA 1.914 57.921 56.048 -0.070 0.000 1.334 -1 H CB 0.412 30.046 29.762 -0.214 0.000 1.385 -1 H HN 0.393 nan 8.280 nan 0.000 0.504 0 S N 0.811 116.475 115.700 -0.061 0.000 2.382 0 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 0 S C 2.301 176.868 174.600 -0.055 0.000 1.027 0 S CA 1.094 59.270 58.200 -0.040 0.000 0.991 0 S CB -0.744 62.625 63.200 0.283 0.000 0.823 0 S HN 0.306 nan 8.310 nan 0.000 0.469 1 L N 2.801 124.048 121.223 0.041 0.000 2.017 1 L HA 0.190 4.530 4.340 -0.000 0.000 0.208 1 L C 2.527 179.340 176.870 -0.095 0.000 1.073 1 L CA 2.050 56.911 54.840 0.035 0.000 0.745 1 L CB -1.535 40.596 42.059 0.119 0.000 0.894 1 L HN 0.396 nan 8.230 nan 0.000 0.432 2 G N -0.502 108.219 108.800 -0.132 0.000 2.422 2 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 2 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 2 G C 1.116 175.871 174.900 -0.242 0.000 1.146 2 G CA 0.405 45.389 45.100 -0.194 0.000 0.769 2 G HN 0.296 nan 8.290 nan 0.000 0.547 6 K N 1.584 121.828 120.400 -0.260 0.000 2.002 6 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 6 K C 1.653 178.185 176.600 -0.113 0.000 1.048 6 K CA 2.446 58.623 56.287 -0.183 0.000 0.930 6 K CB -0.047 32.361 32.500 -0.153 0.000 0.714 6 K HN 0.268 nan 8.250 nan 0.000 0.438 7 T N 0.798 115.300 114.554 -0.086 0.000 2.833 7 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 7 T C 1.815 176.510 174.700 -0.008 0.000 1.054 7 T CA 1.133 63.206 62.100 -0.045 0.000 1.135 7 T CB -0.229 68.612 68.868 -0.046 0.000 0.869 7 T HN 0.407 nan 8.240 nan 0.000 0.466 8 A N 1.159 123.995 122.820 0.026 0.000 2.070 8 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 8 A C 0.953 178.590 177.584 0.087 0.000 1.159 8 A CA 0.972 53.069 52.037 0.100 0.000 0.656 8 A CB -0.540 18.634 19.000 0.289 0.000 0.800 8 A HN 0.639 nan 8.150 nan 0.000 0.453 9 E N -1.212 119.004 120.200 0.026 0.000 2.199 9 E HA -0.218 4.132 4.350 -0.000 0.000 0.208 9 E C -0.395 176.266 176.600 0.102 0.000 1.310 9 E CA 0.100 56.520 56.400 0.033 0.000 0.709 9 E CB -2.386 27.337 29.700 0.039 0.000 1.127 9 E HN 0.644 nan 8.360 nan 0.000 0.354 10 C N 0.570 119.935 119.300 0.108 0.000 2.611 10 C HA 0.130 4.590 4.460 -0.000 0.000 0.416 10 C C 1.284 176.302 174.990 0.046 0.000 1.366 10 C CA -0.047 59.099 59.018 0.212 0.000 1.761 10 C CB -0.353 27.518 27.740 0.218 0.000 2.619 10 C HN 0.356 nan 8.230 nan 0.000 0.606 11 R N 1.870 122.223 120.500 -0.245 0.000 2.598 11 R HA 0.479 4.819 4.340 -0.000 0.000 0.279 11 R C 1.019 177.170 176.300 -0.248 0.000 0.984 11 R CA -0.191 55.667 56.100 -0.402 0.000 0.999 11 R CB 0.811 30.686 30.300 -0.708 0.000 1.114 11 R HN 0.809 nan 8.270 nan 0.000 0.493 12 A N 1.865 124.614 122.820 -0.118 0.000 2.019 12 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 12 A C 1.044 178.609 177.584 -0.031 0.000 1.164 12 A CA 1.478 53.494 52.037 -0.035 0.000 0.644 12 A CB -0.240 18.745 19.000 -0.024 0.000 0.805 12 A HN 0.793 nan 8.150 nan 0.000 0.449 13 E N -0.448 119.701 120.200 -0.084 0.000 2.489 13 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 13 E C 0.053 176.696 176.600 0.071 0.000 1.057 13 E CA -0.026 56.362 56.400 -0.020 0.000 0.866 13 E CB -0.218 29.465 29.700 -0.027 0.000 0.916 13 E HN 0.792 nan 8.360 nan 0.000 0.500 14 H N 0.871 119.965 119.070 0.041 0.000 2.629 14 H HA 0.306 4.862 4.556 -0.000 0.000 0.357 14 H C 0.082 175.435 175.328 0.043 0.000 1.121 14 H CA -0.423 55.651 56.048 0.043 0.000 1.406 14 H CB 0.741 30.543 29.762 0.066 0.000 1.456 14 H HN -0.125 nan 8.280 nan 0.000 0.579 15 R N 1.869 122.462 120.500 0.156 0.000 2.445 15 R HA 0.391 4.731 4.340 -0.000 0.000 0.308 15 R C -1.126 175.282 176.300 0.179 0.000 0.961 15 R CA -0.860 55.310 56.100 0.117 0.000 0.862 15 R CB 2.232 32.536 30.300 0.006 0.000 1.144 15 R HN 0.344 nan 8.270 nan 0.000 0.447 16 V N 3.611 123.595 119.914 0.118 0.000 2.769 16 V HA 0.611 4.731 4.120 -0.000 0.000 0.312 16 V C -1.431 174.490 176.094 -0.288 0.000 1.061 16 V CA -0.997 61.261 62.300 -0.070 0.000 0.931 16 V CB 1.923 33.590 31.823 -0.259 0.000 1.010 16 V HN 0.618 nan 8.190 nan 0.000 0.433 17 L N 4.275 125.112 121.223 -0.644 0.000 2.313 17 L HA 0.751 5.091 4.340 -0.000 0.000 0.283 17 L C -0.873 175.723 176.870 -0.457 0.000 1.013 17 L CA 0.191 54.504 54.840 -0.879 0.000 0.816 17 L CB 1.501 42.569 42.059 -1.653 0.000 1.236 17 L HN 0.913 nan 8.230 nan 0.000 0.419 18 D N 4.841 125.066 120.400 -0.291 0.000 2.381 18 D HA 0.378 5.018 4.640 -0.000 0.000 0.235 18 D C -0.835 175.453 176.300 -0.020 0.000 1.068 18 D CA -0.311 53.618 54.000 -0.118 0.000 0.832 18 D CB 0.808 41.587 40.800 -0.035 0.000 1.101 18 D HN 0.327 nan 8.370 nan 0.000 0.515 19 I N 3.006 123.601 120.570 0.042 0.000 2.342 19 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 19 I C 1.340 177.592 176.117 0.225 0.000 1.010 19 I CA -0.509 60.870 61.300 0.132 0.000 1.308 19 I CB 0.491 38.608 38.000 0.195 0.000 1.400 19 I HN 0.757 nan 8.210 nan 0.000 0.488 20 G N 4.905 113.839 108.800 0.223 0.000 2.368 20 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.290 20 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.290 20 G C 0.889 175.882 174.900 0.157 0.000 1.098 20 G CA 0.171 45.403 45.100 0.220 0.000 1.073 20 G HN 0.944 nan 8.290 nan 0.000 0.511 21 A N -0.331 122.578 122.820 0.149 0.000 2.066 21 A HA 0.482 4.802 4.320 -0.000 0.000 0.218 21 A C 2.934 180.563 177.584 0.075 0.000 1.157 21 A CA 2.034 54.164 52.037 0.154 0.000 0.670 21 A CB -0.522 18.645 19.000 0.279 0.000 0.804 21 A HN 2.740 nan 8.150 nan 0.000 0.453 22 G N -0.777 108.048 108.800 0.042 0.000 2.622 22 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.307 22 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.307 22 G C 1.284 176.119 174.900 -0.110 0.000 1.226 22 G CA 1.289 46.391 45.100 0.003 0.000 0.997 22 G HN 1.555 nan 8.290 nan 0.000 0.551 23 A N 0.249 123.010 122.820 -0.099 0.000 2.238 23 A HA 0.544 4.864 4.320 -0.000 0.000 0.208 23 A C 2.479 179.705 177.584 -0.595 0.000 1.177 23 A CA 1.825 53.709 52.037 -0.255 0.000 0.804 23 A CB -0.687 18.252 19.000 -0.101 0.000 0.823 23 A HN 2.909 nan 8.150 nan 0.000 0.482 24 G N -1.819 106.720 108.800 -0.435 0.000 2.159 24 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.227 24 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.227 24 G C 0.527 175.318 174.900 -0.181 0.000 0.986 24 G CA 0.682 45.585 45.100 -0.329 0.000 0.651 24 G HN 0.666 nan 8.290 nan 0.000 0.523 25 H N 0.356 119.353 119.070 -0.122 0.000 2.353 25 H HA 0.007 4.563 4.556 0.000 0.000 0.300 25 H C 2.854 178.235 175.328 0.089 0.000 1.090 25 H CA 2.273 58.281 56.048 -0.067 0.000 1.327 25 H CB -0.024 29.718 29.762 -0.032 0.000 1.383 25 H HN 0.414 nan 8.280 nan 0.000 0.508 26 T N 0.279 114.986 114.554 0.256 0.000 2.708 26 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 26 T C 2.395 177.299 174.700 0.341 0.000 1.037 26 T CA 1.206 63.481 62.100 0.292 0.000 1.146 26 T CB -0.537 68.473 68.868 0.237 0.000 0.865 26 T HN 0.499 nan 8.240 nan 0.000 0.435 27 A N 1.297 124.272 122.820 0.258 0.000 1.902 27 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 27 A C 2.327 180.049 177.584 0.230 0.000 1.181 27 A CA 1.251 53.414 52.037 0.210 0.000 0.623 27 A CB -0.901 18.199 19.000 0.167 0.000 0.818 27 A HN 0.480 nan 8.150 nan 0.000 0.443 28 L N -0.937 120.414 121.223 0.213 0.000 2.093 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 28 L C 3.044 180.019 176.870 0.174 0.000 1.085 28 L CA 0.937 55.879 54.840 0.171 0.000 0.755 28 L CB -0.529 41.600 42.059 0.116 0.000 0.904 28 L HN 0.448 nan 8.230 nan 0.000 0.435 29 A N -0.393 122.546 122.820 0.198 0.000 1.969 29 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 29 A C 1.988 179.670 177.584 0.163 0.000 1.169 29 A CA 1.295 53.421 52.037 0.149 0.000 0.635 29 A CB -0.633 18.430 19.000 0.104 0.000 0.810 29 A HN 0.316 nan 8.150 nan 0.000 0.445 30 F N 0.740 120.793 119.950 0.172 0.000 2.367 30 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 30 F C 2.852 178.789 175.800 0.228 0.000 1.094 30 F CA 1.264 59.397 58.000 0.222 0.000 1.409 30 F CB -0.082 38.988 39.000 0.116 0.000 1.064 30 F HN 0.359 nan 8.300 nan 0.000 0.528 31 S N 0.594 116.459 115.700 0.274 0.000 2.383 31 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 31 S C -0.513 174.114 174.600 0.045 0.000 1.030 31 S CA 1.028 59.317 58.200 0.147 0.000 1.002 31 S CB -1.677 61.582 63.200 0.098 0.000 0.829 31 S HN 0.166 nan 8.310 nan 0.000 0.467 32 P HA 0.035 nan 4.420 nan 0.000 0.230 32 P C 0.263 177.346 177.300 -0.362 0.000 1.158 32 P CA 0.889 63.814 63.100 -0.293 0.000 0.769 32 P CB -0.250 31.143 31.700 -0.512 0.000 0.807 33 Y N -1.327 118.998 120.300 0.042 0.000 2.481 33 Y HA 0.146 4.696 4.550 -0.000 0.000 0.258 33 Y C 1.402 177.346 175.900 0.073 0.000 1.103 33 Y CA -0.241 57.885 58.100 0.042 0.000 1.287 33 Y CB 0.172 38.651 38.460 0.031 0.000 1.108 33 Y HN -0.198 nan 8.280 nan 0.000 0.529 34 V N -3.060 116.988 119.914 0.224 0.000 3.141 34 V HA 0.361 4.481 4.120 -0.000 0.000 0.312 34 V C 0.698 176.857 176.094 0.110 0.000 1.157 34 V CA -0.945 61.469 62.300 0.189 0.000 1.041 34 V CB 1.837 33.814 31.823 0.256 0.000 1.071 34 V HN 0.016 nan 8.190 nan 0.000 0.441 35 Q N 0.270 120.124 119.800 0.091 0.000 2.046 35 Q HA 0.062 4.402 4.340 -0.000 0.000 0.200 35 Q C 0.638 176.664 176.000 0.044 0.000 0.975 35 Q CA 2.014 57.848 55.803 0.052 0.000 0.836 35 Q CB 0.263 29.026 28.738 0.041 0.000 0.896 35 Q HN 0.871 nan 8.270 nan 0.000 0.428 36 E N -1.254 118.978 120.200 0.054 0.000 2.372 36 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 36 E C -1.998 174.618 176.600 0.028 0.000 0.946 36 E CA -0.765 55.652 56.400 0.028 0.000 0.769 36 E CB 1.927 31.635 29.700 0.013 0.000 1.230 36 E HN 0.236 nan 8.360 nan 0.000 0.442 37 C N 4.069 123.356 119.300 -0.022 0.000 2.441 37 C HA 0.635 5.095 4.460 -0.000 0.000 0.318 37 C C -0.310 174.576 174.990 -0.174 0.000 1.222 37 C CA -0.625 58.344 59.018 -0.082 0.000 1.474 37 C CB 0.030 27.727 27.740 -0.072 0.000 2.125 37 C HN 0.556 nan 8.230 nan 0.000 0.479 38 I N 2.426 122.882 120.570 -0.190 0.000 2.433 38 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 38 I C 0.599 176.572 176.117 -0.240 0.000 1.001 38 I CA 0.094 61.261 61.300 -0.222 0.000 1.119 38 I CB 1.689 39.606 38.000 -0.138 0.000 1.289 38 I HN 0.826 nan 8.210 nan 0.000 0.438 39 G N 4.924 113.603 108.800 -0.202 0.000 2.416 39 G HA2 0.650 4.610 3.960 -0.000 0.000 0.329 39 G HA3 0.650 4.610 3.960 -0.000 0.000 0.329 39 G C -0.862 174.149 174.900 0.184 0.000 1.173 39 G CA -0.525 44.614 45.100 0.064 0.000 0.929 39 G HN 0.504 nan 8.290 nan 0.000 0.475 40 V N -0.555 119.460 119.914 0.167 0.000 2.495 40 V HA 0.760 4.880 4.120 -0.000 0.000 0.298 40 V C -1.070 175.116 176.094 0.152 0.000 1.031 40 V CA -1.052 61.351 62.300 0.172 0.000 0.871 40 V CB 1.962 33.878 31.823 0.155 0.000 0.988 40 V HN 0.662 nan 8.190 nan 0.000 0.432 41 D N 2.793 123.271 120.400 0.130 0.000 2.671 41 D HA 0.620 5.260 4.640 -0.000 0.000 0.232 41 D C 0.719 177.058 176.300 0.065 0.000 1.114 41 D CA -0.039 54.017 54.000 0.094 0.000 0.858 41 D CB 2.899 43.740 40.800 0.069 0.000 1.544 41 D HN 0.748 nan 8.370 nan 0.000 0.471 42 A N 2.059 124.913 122.820 0.056 0.000 2.067 42 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 42 A C 1.105 178.702 177.584 0.022 0.000 1.158 42 A CA 1.267 53.325 52.037 0.035 0.000 0.661 42 A CB -0.296 18.729 19.000 0.040 0.000 0.801 42 A HN 0.530 nan 8.150 nan 0.000 0.452 43 T N -3.319 111.245 114.554 0.018 0.000 2.771 43 T HA 0.423 4.773 4.350 -0.000 0.000 0.281 43 T C 0.576 175.282 174.700 0.010 0.000 0.982 43 T CA -0.266 61.838 62.100 0.007 0.000 0.978 43 T CB 1.773 70.638 68.868 -0.005 0.000 0.930 43 T HN 0.295 nan 8.240 nan 0.000 0.447 44 K N 2.341 122.747 120.400 0.011 0.000 2.074 44 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 44 K C 1.191 177.796 176.600 0.008 0.000 1.048 44 K CA 1.418 57.713 56.287 0.014 0.000 0.926 44 K CB -0.150 32.358 32.500 0.012 0.000 0.713 44 K HN 0.878 nan 8.250 nan 0.000 0.444 48 E N 0.959 121.154 120.200 -0.010 0.000 2.072 48 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 48 E C 2.181 178.773 176.600 -0.014 0.000 0.985 48 E CA 1.696 58.099 56.400 0.005 0.000 0.801 48 E CB -0.139 29.568 29.700 0.011 0.000 0.750 48 E HN 0.479 nan 8.360 nan 0.000 0.452 49 V N 1.810 121.705 119.914 -0.033 0.000 2.287 49 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 49 V C 2.479 178.551 176.094 -0.037 0.000 1.053 49 V CA 1.984 64.277 62.300 -0.012 0.000 1.027 49 V CB -0.892 30.932 31.823 0.002 0.000 0.646 49 V HN 0.262 nan 8.190 nan 0.000 0.447 50 A N -0.676 121.995 122.820 -0.248 0.000 1.902 50 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 50 A C 2.484 179.873 177.584 -0.324 0.000 1.181 50 A CA 2.234 53.911 52.037 -0.600 0.000 0.623 50 A CB -0.734 17.376 19.000 -1.483 0.000 0.818 50 A HN 0.504 nan 8.150 nan 0.000 0.443 51 S N 0.209 115.852 115.700 -0.095 0.000 2.370 51 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 51 S C 2.418 177.114 174.600 0.160 0.000 1.033 51 S CA 1.851 60.173 58.200 0.204 0.000 1.011 51 S CB -0.415 62.892 63.200 0.178 0.000 0.852 51 S HN 0.917 nan 8.310 nan 0.000 0.457 52 S N 0.822 116.579 115.700 0.094 0.000 2.387 52 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 52 S C 1.662 176.313 174.600 0.085 0.000 1.026 52 S CA 0.529 58.770 58.200 0.069 0.000 0.972 52 S CB -0.836 62.378 63.200 0.024 0.000 0.814 52 S HN 0.455 nan 8.310 nan 0.000 0.477 53 F N 2.558 122.493 119.950 -0.024 0.000 2.091 53 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 53 F C 2.782 178.603 175.800 0.036 0.000 1.103 53 F CA 1.374 59.360 58.000 -0.023 0.000 1.228 53 F CB -0.562 38.373 39.000 -0.109 0.000 0.984 53 F HN 0.357 nan 8.300 nan 0.000 0.477 54 A N -0.662 122.372 122.820 0.356 0.000 1.902 54 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 54 A C 2.057 179.750 177.584 0.183 0.000 1.181 54 A CA 1.720 53.933 52.037 0.293 0.000 0.623 54 A CB -0.807 18.399 19.000 0.344 0.000 0.818 54 A HN 0.526 nan 8.150 nan 0.000 0.443 55 Q N -0.909 118.976 119.800 0.142 0.000 2.002 55 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 55 Q C 2.179 178.212 176.000 0.056 0.000 0.988 55 Q CA 1.818 57.672 55.803 0.084 0.000 0.843 55 Q CB -0.243 28.533 28.738 0.062 0.000 0.908 55 Q HN 0.851 nan 8.270 nan 0.000 0.420 56 E N 0.372 120.589 120.200 0.029 0.000 2.169 56 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 56 E C 1.327 177.937 176.600 0.016 0.000 1.016 56 E CA 1.205 57.596 56.400 -0.016 0.000 0.817 56 E CB 0.190 29.820 29.700 -0.116 0.000 0.736 56 E HN 0.039 nan 8.360 nan 0.000 0.462 57 K N -0.991 119.455 120.400 0.076 0.000 2.444 57 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 57 K C 1.127 177.774 176.600 0.078 0.000 1.024 57 K CA 0.739 57.086 56.287 0.100 0.000 1.077 57 K CB 0.729 33.339 32.500 0.183 0.000 0.833 57 K HN 0.359 nan 8.250 nan 0.000 0.517 58 G N 2.006 110.846 108.800 0.067 0.000 2.155 58 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 58 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 58 G C 0.312 175.245 174.900 0.055 0.000 0.983 58 G CA 0.547 45.678 45.100 0.052 0.000 0.676 58 G HN 0.248 nan 8.290 nan 0.000 0.528 59 V N -2.583 117.376 119.914 0.076 0.000 2.530 59 V HA 0.732 4.852 4.120 -0.000 0.000 0.282 59 V C 0.894 177.022 176.094 0.056 0.000 1.048 59 V CA -0.138 62.201 62.300 0.065 0.000 0.997 59 V CB 1.711 33.584 31.823 0.084 0.000 0.987 59 V HN 0.127 nan 8.190 nan 0.000 0.477 60 E N 3.467 123.688 120.200 0.035 0.000 2.489 60 E HA 0.043 4.393 4.350 -0.000 0.000 0.204 60 E C 0.699 177.307 176.600 0.014 0.000 1.006 60 E CA 0.440 56.856 56.400 0.026 0.000 0.936 60 E CB 0.287 29.999 29.700 0.020 0.000 1.002 60 E HN 1.030 nan 8.360 nan 0.000 0.488 61 N N 0.269 118.975 118.700 0.010 0.000 2.275 61 N HA 0.042 4.782 4.740 -0.000 0.000 0.236 61 N C -0.404 175.089 175.510 -0.028 0.000 1.154 61 N CA -0.088 52.961 53.050 -0.001 0.000 0.866 61 N CB 0.577 39.070 38.487 0.010 0.000 1.093 61 N HN -0.238 nan 8.380 nan 0.000 0.515 62 V N 0.414 120.293 119.914 -0.057 0.000 2.638 62 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 62 V C -0.358 175.577 176.094 -0.265 0.000 1.052 62 V CA -0.764 61.429 62.300 -0.178 0.000 0.885 62 V CB 2.233 33.969 31.823 -0.145 0.000 0.999 62 V HN 0.150 nan 8.190 nan 0.000 0.424 63 R N 2.895 123.131 120.500 -0.440 0.000 2.698 63 R HA 0.679 5.019 4.340 -0.000 0.000 0.275 63 R C -1.907 174.059 176.300 -0.557 0.000 1.001 63 R CA -0.599 55.298 56.100 -0.339 0.000 0.896 63 R CB 2.740 32.982 30.300 -0.097 0.000 1.218 63 R HN 0.570 nan 8.270 nan 0.000 0.462 64 F N 1.281 121.268 119.950 0.060 0.000 2.532 64 F HA 0.404 4.931 4.527 -0.000 0.000 0.321 64 F C 0.223 176.064 175.800 0.069 0.000 1.089 64 F CA -0.626 57.410 58.000 0.059 0.000 0.926 64 F CB 2.129 41.156 39.000 0.046 0.000 1.168 64 F HN 0.357 nan 8.300 nan 0.000 0.459 65 Q N 1.033 120.989 119.800 0.258 0.000 2.456 65 Q HA 0.400 4.740 4.340 -0.000 0.000 0.284 65 Q C -1.637 174.448 176.000 0.141 0.000 1.061 65 Q CA -1.266 54.639 55.803 0.171 0.000 0.799 65 Q CB 2.413 31.235 28.738 0.140 0.000 1.445 65 Q HN 0.685 nan 8.270 nan 0.000 0.411 66 Q N 0.080 119.933 119.800 0.088 0.000 2.286 66 Q HA 0.586 4.926 4.340 -0.000 0.000 0.257 66 Q C -0.795 175.227 176.000 0.036 0.000 0.941 66 Q CA 0.346 56.184 55.803 0.059 0.000 0.912 66 Q CB 0.895 29.655 28.738 0.037 0.000 1.192 66 Q HN 0.839 nan 8.270 nan 0.000 0.410 67 G N 1.253 110.072 108.800 0.031 0.000 2.356 67 G HA2 0.327 4.287 3.960 -0.000 0.000 0.294 67 G HA3 0.327 4.287 3.960 -0.000 0.000 0.294 67 G C -1.244 173.652 174.900 -0.007 0.000 1.423 67 G CA -0.349 44.749 45.100 -0.003 0.000 0.806 67 G HN 0.615 nan 8.290 nan 0.000 0.527 68 T N -1.924 112.603 114.554 -0.046 0.000 2.918 68 T HA 0.660 5.010 4.350 -0.000 0.000 0.286 68 T C 1.469 176.076 174.700 -0.154 0.000 1.026 68 T CA 0.564 62.611 62.100 -0.088 0.000 1.031 68 T CB 1.846 70.660 68.868 -0.089 0.000 1.046 68 T HN 1.669 nan 8.240 nan 0.000 0.479 69 A N 0.856 123.490 122.820 -0.310 0.000 2.019 69 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 69 A C 1.943 179.337 177.584 -0.315 0.000 1.164 69 A CA 1.322 53.106 52.037 -0.420 0.000 0.644 69 A CB -0.884 17.489 19.000 -1.046 0.000 0.805 69 A HN 0.888 nan 8.150 nan 0.000 0.449 70 E N -0.484 119.552 120.200 -0.274 0.000 2.347 70 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 70 E C 0.398 176.929 176.600 -0.115 0.000 1.008 70 E CA 0.842 57.140 56.400 -0.170 0.000 0.852 70 E CB 0.124 29.749 29.700 -0.125 0.000 0.783 70 E HN 0.309 nan 8.360 nan 0.000 0.505 71 S N 0.166 115.799 115.700 -0.111 0.000 2.461 71 S HA 0.337 4.807 4.470 -0.000 0.000 0.216 71 S C -1.092 173.447 174.600 -0.102 0.000 1.201 71 S CA -0.616 57.530 58.200 -0.091 0.000 1.171 71 S CB -0.151 63.001 63.200 -0.079 0.000 1.169 71 S HN 0.036 nan 8.310 nan 0.000 0.456 72 L N 5.658 126.830 121.223 -0.085 0.000 2.305 72 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 72 L C -1.200 175.542 176.870 -0.213 0.000 1.085 72 L CA -1.728 53.056 54.840 -0.093 0.000 0.813 72 L CB 1.188 43.303 42.059 0.093 0.000 1.157 72 L HN 0.442 nan 8.230 nan 0.000 0.436 73 P HA 0.015 nan 4.420 nan 0.000 0.249 73 P C -0.048 177.006 177.300 -0.409 0.000 1.229 73 P CA 0.293 63.117 63.100 -0.460 0.000 0.788 73 P CB 0.106 31.498 31.700 -0.514 0.000 1.072 74 F N 1.868 121.849 119.950 0.051 0.000 2.380 74 F HA 0.369 4.896 4.527 0.000 0.000 0.325 74 F C -1.502 174.309 175.800 0.018 0.000 1.136 74 F CA -2.814 55.225 58.000 0.066 0.000 1.171 74 F CB -1.218 37.913 39.000 0.217 0.000 1.230 74 F HN -0.216 nan 8.300 nan 0.000 0.554 75 P HA 0.044 nan 4.420 nan 0.000 0.270 75 P C -0.911 176.424 177.300 0.058 0.000 1.223 75 P CA -0.303 62.833 63.100 0.061 0.000 0.785 75 P CB 0.410 32.117 31.700 0.012 0.000 0.923 76 D N 1.384 121.799 120.400 0.026 0.000 2.506 76 D HA -0.043 4.597 4.640 -0.000 0.000 0.234 76 D C 0.264 176.560 176.300 -0.006 0.000 1.143 76 D CA 0.917 54.926 54.000 0.014 0.000 0.871 76 D CB -0.339 40.461 40.800 -0.000 0.000 1.190 76 D HN 0.421 nan 8.370 nan 0.000 0.459 77 D N 0.591 120.988 120.400 -0.005 0.000 2.689 77 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 77 D C 0.297 176.553 176.300 -0.074 0.000 1.148 77 D CA 0.981 54.965 54.000 -0.027 0.000 0.656 77 D CB -1.262 39.522 40.800 -0.028 0.000 1.050 77 D HN 0.424 nan 8.370 nan 0.000 0.426 78 S N -1.699 113.930 115.700 -0.118 0.000 2.540 78 S HA 0.267 4.737 4.470 -0.000 0.000 0.222 78 S C 0.276 174.514 174.600 -0.603 0.000 1.008 78 S CA -0.391 57.599 58.200 -0.349 0.000 0.939 78 S CB 0.525 63.468 63.200 -0.428 0.000 0.865 78 S HN 0.155 nan 8.310 nan 0.000 0.499 79 F N 2.119 121.999 119.950 -0.117 0.000 2.520 79 F HA 0.501 5.028 4.527 -0.000 0.000 0.322 79 F C 0.737 176.449 175.800 -0.147 0.000 1.103 79 F CA -1.206 56.703 58.000 -0.151 0.000 0.926 79 F CB 1.592 40.473 39.000 -0.198 0.000 1.154 79 F HN -0.110 nan 8.300 nan 0.000 0.453 80 D N 2.087 122.487 120.400 0.001 0.000 2.162 80 D HA 0.076 4.716 4.640 -0.000 0.000 0.203 80 D C 0.331 176.524 176.300 -0.178 0.000 0.967 80 D CA 1.629 55.521 54.000 -0.178 0.000 0.840 80 D CB 0.695 41.223 40.800 -0.454 0.000 0.972 80 D HN 0.243 nan 8.370 nan 0.000 0.482 81 I N 0.757 121.260 120.570 -0.111 0.000 2.619 81 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 81 I C -0.847 175.181 176.117 -0.149 0.000 1.100 81 I CA -0.582 60.640 61.300 -0.130 0.000 1.043 81 I CB 2.956 40.851 38.000 -0.174 0.000 1.239 81 I HN -0.298 nan 8.210 nan 0.000 0.420 82 I N 4.442 124.955 120.570 -0.095 0.000 2.498 82 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 82 I C -0.263 175.871 176.117 0.029 0.000 1.032 82 I CA -0.433 60.805 61.300 -0.103 0.000 1.073 82 I CB 2.403 40.348 38.000 -0.091 0.000 1.251 82 I HN 0.571 nan 8.210 nan 0.000 0.426 83 T N 1.684 116.189 114.554 -0.083 0.000 2.885 83 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 83 T C -0.827 173.901 174.700 0.047 0.000 1.019 83 T CA -0.814 61.242 62.100 -0.073 0.000 1.010 83 T CB 1.795 70.529 68.868 -0.223 0.000 1.022 83 T HN 0.700 nan 8.240 nan 0.000 0.466 84 C N 3.658 122.972 119.300 0.024 0.000 2.679 84 C HA 0.700 5.160 4.460 -0.000 0.000 0.354 84 C C -0.508 174.441 174.990 -0.069 0.000 1.067 84 C CA -0.608 58.455 59.018 0.076 0.000 1.317 84 C CB -0.080 27.829 27.740 0.281 0.000 1.843 84 C HN 1.152 nan 8.230 nan 0.000 0.459 85 R N 4.621 125.098 120.500 -0.040 0.000 2.320 85 R HA 0.466 4.806 4.340 -0.000 0.000 0.319 85 R C -0.641 175.642 176.300 -0.029 0.000 0.969 85 R CA -0.294 55.730 56.100 -0.126 0.000 0.857 85 R CB 0.304 30.584 30.300 -0.034 0.000 1.160 85 R HN 0.810 nan 8.270 nan 0.000 0.491 86 Y N 1.386 121.672 120.300 -0.023 0.000 3.491 86 Y HA -0.341 4.209 4.550 -0.000 0.000 0.215 86 Y C 0.500 176.352 175.900 -0.080 0.000 1.219 86 Y CA 0.996 59.106 58.100 0.017 0.000 1.485 86 Y CB -1.900 36.594 38.460 0.057 0.000 1.450 86 Y HN 0.743 nan 8.280 nan 0.000 0.603 87 A N -1.229 121.514 122.820 -0.129 0.000 2.141 87 A HA 0.592 4.912 4.320 -0.000 0.000 0.201 87 A C 1.992 179.104 177.584 -0.786 0.000 1.344 87 A CA 0.528 52.403 52.037 -0.270 0.000 0.971 87 A CB -0.380 18.604 19.000 -0.027 0.000 1.035 87 A HN 0.627 nan 8.150 nan 0.000 0.480 88 A N 0.832 123.170 122.820 -0.803 0.000 1.972 88 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 88 A C 1.879 179.067 177.584 -0.660 0.000 1.169 88 A CA 1.579 52.950 52.037 -1.111 0.000 0.635 88 A CB -1.101 17.806 19.000 -0.154 0.000 0.810 88 A HN 0.828 nan 8.150 nan 0.000 0.446 89 H N -2.165 116.672 119.070 -0.388 0.000 2.561 89 H HA -0.042 4.514 4.556 0.000 0.000 0.278 89 H C 0.722 175.755 175.328 -0.491 0.000 1.014 89 H CA 1.300 57.107 56.048 -0.401 0.000 1.211 89 H CB -0.451 29.089 29.762 -0.371 0.000 1.365 89 H HN 0.669 nan 8.280 nan 0.000 0.594 90 H N -0.191 118.628 119.070 -0.417 0.000 2.586 90 H HA 0.114 4.670 4.556 0.000 0.000 0.273 90 H C -0.095 175.284 175.328 0.085 0.000 0.997 90 H CA -0.447 55.517 56.048 -0.140 0.000 1.177 90 H CB 0.123 29.817 29.762 -0.113 0.000 1.471 90 H HN 0.121 nan 8.280 nan 0.000 0.538 91 F N 2.322 122.299 119.950 0.046 0.000 2.484 91 F HA -0.014 4.513 4.527 -0.000 0.000 0.360 91 F C 1.996 177.812 175.800 0.027 0.000 1.101 91 F CA -0.485 57.544 58.000 0.049 0.000 1.251 91 F CB 1.020 40.058 39.000 0.063 0.000 1.132 91 F HN 0.037 nan 8.300 nan 0.000 0.570 92 S N -0.039 115.782 115.700 0.202 0.000 2.402 92 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 92 S C 0.400 175.050 174.600 0.082 0.000 1.021 92 S CA 1.112 59.376 58.200 0.106 0.000 0.974 92 S CB -0.066 63.172 63.200 0.063 0.000 0.800 92 S HN 0.616 nan 8.310 nan 0.000 0.484 93 D N 0.353 120.805 120.400 0.085 0.000 2.364 93 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 93 D C 0.662 177.009 176.300 0.078 0.000 1.282 93 D CA -0.423 53.609 54.000 0.053 0.000 0.927 93 D CB 1.273 42.082 40.800 0.014 0.000 1.267 93 D HN -0.001 nan 8.370 nan 0.000 0.531 94 V N 3.609 123.597 119.914 0.124 0.000 2.490 94 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 94 V C 2.453 178.615 176.094 0.113 0.000 1.061 94 V CA 1.421 63.842 62.300 0.201 0.000 1.064 94 V CB -0.395 31.488 31.823 0.100 0.000 0.670 94 V HN 0.413 nan 8.190 nan 0.000 0.461 95 R N 0.430 120.954 120.500 0.040 0.000 2.081 95 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 95 R C 2.421 178.738 176.300 0.029 0.000 1.131 95 R CA 1.605 57.725 56.100 0.033 0.000 0.960 95 R CB -0.360 29.946 30.300 0.009 0.000 0.856 95 R HN 0.315 nan 8.270 nan 0.000 0.436 96 K N 0.986 121.391 120.400 0.008 0.000 2.097 96 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 96 K C 1.828 178.401 176.600 -0.045 0.000 1.050 96 K CA 1.614 57.889 56.287 -0.020 0.000 0.938 96 K CB -0.384 32.097 32.500 -0.032 0.000 0.718 96 K HN 0.143 nan 8.250 nan 0.000 0.442 97 A N 0.187 122.976 122.820 -0.052 0.000 1.908 97 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 97 A C 2.328 179.881 177.584 -0.051 0.000 1.181 97 A CA 1.990 53.955 52.037 -0.120 0.000 0.627 97 A CB -0.849 18.033 19.000 -0.196 0.000 0.818 97 A HN 0.117 nan 8.150 nan 0.000 0.445 98 V N -0.099 119.849 119.914 0.056 0.000 2.407 98 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 98 V C 2.623 178.673 176.094 -0.073 0.000 1.055 98 V CA 2.225 64.542 62.300 0.028 0.000 1.049 98 V CB -0.830 31.119 31.823 0.210 0.000 0.662 98 V HN 0.650 nan 8.190 nan 0.000 0.455 99 R N -0.109 120.369 120.500 -0.036 0.000 2.083 99 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 99 R C 2.382 178.637 176.300 -0.075 0.000 1.137 99 R CA 1.665 57.736 56.100 -0.047 0.000 0.951 99 R CB -0.155 30.130 30.300 -0.025 0.000 0.851 99 R HN 0.475 nan 8.270 nan 0.000 0.434 100 E N 0.053 120.202 120.200 -0.085 0.000 2.077 100 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 100 E C 2.086 178.618 176.600 -0.114 0.000 0.989 100 E CA 1.151 57.501 56.400 -0.084 0.000 0.800 100 E CB -0.186 29.461 29.700 -0.088 0.000 0.746 100 E HN 0.193 nan 8.360 nan 0.000 0.452 101 V N 1.731 121.521 119.914 -0.206 0.000 2.287 101 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 101 V C 2.495 178.425 176.094 -0.272 0.000 1.053 101 V CA 1.971 64.072 62.300 -0.332 0.000 1.027 101 V CB -0.911 30.489 31.823 -0.704 0.000 0.646 101 V HN 0.265 nan 8.190 nan 0.000 0.447 102 A N -0.203 122.471 122.820 -0.243 0.000 1.908 102 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 102 A C 2.411 179.940 177.584 -0.092 0.000 1.181 102 A CA 2.242 54.179 52.037 -0.168 0.000 0.627 102 A CB -0.601 18.319 19.000 -0.133 0.000 0.818 102 A HN 0.518 nan 8.150 nan 0.000 0.445 103 R N -0.082 120.378 120.500 -0.067 0.000 2.073 103 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 103 R C 2.006 178.307 176.300 0.000 0.000 1.134 103 R CA 2.091 58.175 56.100 -0.027 0.000 0.952 103 R CB -0.402 29.888 30.300 -0.018 0.000 0.850 103 R HN 0.541 nan 8.270 nan 0.000 0.433 104 V N -0.431 119.498 119.914 0.026 0.000 3.129 104 V HA 0.115 4.235 4.120 -0.000 0.000 0.259 104 V C 0.828 176.986 176.094 0.106 0.000 1.116 104 V CA 0.094 62.460 62.300 0.111 0.000 1.127 104 V CB -0.384 31.588 31.823 0.249 0.000 0.742 104 V HN 0.076 nan 8.190 nan 0.000 0.474 105 L N 2.213 123.449 121.223 0.022 0.000 2.416 105 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 105 L C 0.591 177.457 176.870 -0.007 0.000 1.161 105 L CA -0.059 54.784 54.840 0.005 0.000 0.845 105 L CB 0.326 42.347 42.059 -0.064 0.000 1.119 105 L HN 0.252 nan 8.230 nan 0.000 0.464 106 K N 3.401 123.795 120.400 -0.010 0.000 2.319 106 K HA 0.082 4.402 4.320 -0.000 0.000 0.265 106 K C -0.067 176.520 176.600 -0.022 0.000 1.000 106 K CA -0.529 55.744 56.287 -0.024 0.000 0.943 106 K CB 0.286 32.765 32.500 -0.034 0.000 0.950 106 K HN 0.517 nan 8.250 nan 0.000 0.485 107 Q N 2.449 122.239 119.800 -0.017 0.000 2.283 107 Q HA -0.130 4.210 4.340 -0.000 0.000 0.301 107 Q C -0.300 175.695 176.000 -0.008 0.000 1.063 107 Q CA 1.133 56.930 55.803 -0.011 0.000 0.952 107 Q CB 0.162 28.896 28.738 -0.006 0.000 1.166 107 Q HN 0.640 nan 8.270 nan 0.000 0.381 108 D N 0.368 120.766 120.400 -0.004 0.000 3.079 108 D HA -0.171 4.469 4.640 -0.000 0.000 0.214 108 D C 0.545 176.839 176.300 -0.010 0.000 1.145 108 D CA 1.340 55.341 54.000 0.001 0.000 0.958 108 D CB -1.411 39.395 40.800 0.009 0.000 1.117 108 D HN 0.681 nan 8.370 nan 0.000 0.416 109 G N -0.236 108.550 108.800 -0.023 0.000 2.634 109 G HA2 0.447 4.407 3.960 -0.000 0.000 0.255 109 G HA3 0.447 4.407 3.960 -0.000 0.000 0.255 109 G C 0.089 174.976 174.900 -0.022 0.000 1.205 109 G CA -0.564 44.510 45.100 -0.043 0.000 0.884 109 G HN 0.089 nan 8.290 nan 0.000 0.549 110 R N -0.506 119.978 120.500 -0.027 0.000 2.445 110 R HA 0.315 4.655 4.340 -0.000 0.000 0.308 110 R C -1.440 174.900 176.300 0.066 0.000 0.961 110 R CA -0.643 55.462 56.100 0.009 0.000 0.862 110 R CB 1.961 32.254 30.300 -0.012 0.000 1.144 110 R HN 0.380 nan 8.270 nan 0.000 0.447 111 F N 4.752 124.641 119.950 -0.102 0.000 2.404 111 F HA 0.402 4.929 4.527 -0.000 0.000 0.354 111 F C -1.105 174.651 175.800 -0.074 0.000 1.122 111 F CA -1.344 56.587 58.000 -0.115 0.000 1.080 111 F CB 0.680 39.577 39.000 -0.171 0.000 1.131 111 F HN 0.312 nan 8.300 nan 0.000 0.471 112 L N 7.774 128.841 121.223 -0.258 0.000 2.280 112 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 112 L C -1.106 175.407 176.870 -0.595 0.000 1.023 112 L CA -0.902 53.720 54.840 -0.364 0.000 0.819 112 L CB 1.484 43.457 42.059 -0.144 0.000 1.212 112 L HN 0.533 nan 8.230 nan 0.000 0.420 113 L N 5.321 126.112 121.223 -0.719 0.000 2.319 113 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 113 L C -0.789 175.783 176.870 -0.496 0.000 1.005 113 L CA -0.253 54.145 54.840 -0.736 0.000 0.828 113 L CB 1.735 43.183 42.059 -1.018 0.000 1.227 113 L HN 0.246 nan 8.230 nan 0.000 0.415 114 V N 4.863 124.532 119.914 -0.409 0.000 2.417 114 V HA 0.686 4.806 4.120 -0.000 0.000 0.291 114 V C -0.617 175.172 176.094 -0.509 0.000 1.024 114 V CA -0.345 61.699 62.300 -0.426 0.000 0.861 114 V CB 1.501 33.067 31.823 -0.428 0.000 0.985 114 V HN 0.806 nan 8.190 nan 0.000 0.436 115 D N 0.805 120.976 120.400 -0.381 0.000 2.639 115 D HA 0.362 5.002 4.640 -0.000 0.000 0.271 115 D C -0.947 175.386 176.300 0.056 0.000 1.254 115 D CA -0.525 53.380 54.000 -0.158 0.000 0.810 115 D CB 1.762 42.533 40.800 -0.049 0.000 1.351 115 D HN 0.763 nan 8.370 nan 0.000 0.427 116 H N -0.840 118.406 119.070 0.294 0.000 2.505 116 H HA 0.622 5.178 4.556 -0.000 0.000 0.355 116 H C -0.570 174.887 175.328 0.216 0.000 1.179 116 H CA -0.395 55.730 56.048 0.128 0.000 1.343 116 H CB 0.574 30.349 29.762 0.022 0.000 1.501 116 H HN 0.396 nan 8.280 nan 0.000 0.569 117 Y N -1.360 119.091 120.300 0.251 0.000 2.588 117 Y HA 0.752 5.302 4.550 -0.000 0.000 0.343 117 Y C -0.970 175.077 175.900 0.244 0.000 1.065 117 Y CA -1.807 56.438 58.100 0.242 0.000 1.038 117 Y CB 0.980 39.569 38.460 0.215 0.000 1.297 117 Y HN 0.958 nan 8.280 nan 0.000 0.467 118 A N 3.276 126.345 122.820 0.415 0.000 2.366 118 A HA 0.650 4.970 4.320 -0.000 0.000 0.272 118 A C -2.649 175.152 177.584 0.361 0.000 1.135 118 A CA -1.796 50.431 52.037 0.316 0.000 0.804 118 A CB -0.328 18.817 19.000 0.243 0.000 1.064 118 A HN 0.591 nan 8.150 nan 0.000 0.499 119 P HA 0.034 nan 4.420 nan 0.000 0.270 119 P C 0.674 178.078 177.300 0.173 0.000 1.227 119 P CA -0.166 63.063 63.100 0.215 0.000 0.788 119 P CB 0.574 32.331 31.700 0.095 0.000 0.926 120 E N 0.170 120.444 120.200 0.124 0.000 2.106 120 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 120 E C 0.351 176.991 176.600 0.066 0.000 0.984 120 E CA 1.049 57.498 56.400 0.081 0.000 0.806 120 E CB -0.571 29.159 29.700 0.051 0.000 0.750 120 E HN 0.505 nan 8.360 nan 0.000 0.458 121 D N 1.572 122.006 120.400 0.058 0.000 2.412 121 D HA -0.044 4.596 4.640 -0.000 0.000 0.257 121 D C -1.565 174.780 176.300 0.075 0.000 1.217 121 D CA -1.579 52.451 54.000 0.049 0.000 0.897 121 D CB 1.093 41.910 40.800 0.029 0.000 1.132 121 D HN -0.111 nan 8.370 nan 0.000 0.493 122 P HA -0.155 nan 4.420 nan 0.000 0.219 122 P C 1.576 178.935 177.300 0.097 0.000 1.146 122 P CA 0.411 63.556 63.100 0.076 0.000 0.808 122 P CB 0.340 32.072 31.700 0.052 0.000 0.779 123 V N -0.144 119.823 119.914 0.090 0.000 2.427 123 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 123 V C 2.661 178.864 176.094 0.181 0.000 1.051 123 V CA 1.456 63.823 62.300 0.111 0.000 1.048 123 V CB -1.003 30.863 31.823 0.072 0.000 0.666 123 V HN 0.039 nan 8.190 nan 0.000 0.456 124 L N -0.251 121.079 121.223 0.180 0.000 2.095 124 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 124 L C 2.483 179.589 176.870 0.393 0.000 1.080 124 L CA 1.562 56.586 54.840 0.308 0.000 0.759 124 L CB -0.764 41.406 42.059 0.185 0.000 0.914 124 L HN 0.372 nan 8.230 nan 0.000 0.439 125 D N 0.862 121.421 120.400 0.265 0.000 2.127 125 D HA -0.312 4.328 4.640 -0.000 0.000 0.190 125 D C 1.965 178.388 176.300 0.205 0.000 1.000 125 D CA 1.984 56.120 54.000 0.228 0.000 0.839 125 D CB 0.042 40.939 40.800 0.162 0.000 0.955 125 D HN 0.364 nan 8.370 nan 0.000 0.446 126 E N -1.286 119.023 120.200 0.182 0.000 2.085 126 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 126 E C 2.336 179.052 176.600 0.193 0.000 0.994 126 E CA 0.789 57.281 56.400 0.153 0.000 0.801 126 E CB -0.492 29.278 29.700 0.117 0.000 0.743 126 E HN 0.360 nan 8.360 nan 0.000 0.453 127 F N 0.609 120.632 119.950 0.121 0.000 2.069 127 F HA -0.239 4.288 4.527 0.000 0.000 0.298 127 F C 2.241 178.065 175.800 0.042 0.000 1.113 127 F CA 1.791 59.873 58.000 0.137 0.000 1.214 127 F CB -0.477 38.554 39.000 0.051 0.000 0.978 127 F HN -0.027 nan 8.300 nan 0.000 0.474 128 V N 0.730 120.655 119.914 0.017 0.000 2.453 128 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 128 V C 2.146 178.131 176.094 -0.181 0.000 1.048 128 V CA 2.135 64.261 62.300 -0.289 0.000 1.049 128 V CB -0.607 31.003 31.823 -0.355 0.000 0.672 128 V HN 0.402 nan 8.190 nan 0.000 0.457 129 N N -0.262 118.433 118.700 -0.010 0.000 2.120 129 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 129 N C 1.808 177.271 175.510 -0.078 0.000 1.024 129 N CA 1.973 55.048 53.050 0.041 0.000 0.852 129 N CB -0.400 38.196 38.487 0.182 0.000 1.003 129 N HN 0.673 nan 8.380 nan 0.000 0.424 130 H N 1.025 119.978 119.070 -0.195 0.000 2.353 130 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 130 H C 2.043 177.100 175.328 -0.451 0.000 1.090 130 H CA 1.109 56.964 56.048 -0.322 0.000 1.327 130 H CB -0.459 29.041 29.762 -0.437 0.000 1.383 130 H HN 0.079 nan 8.280 nan 0.000 0.508 131 L N 0.591 121.516 121.223 -0.496 0.000 1.990 131 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 131 L C 1.776 178.483 176.870 -0.273 0.000 1.072 131 L CA 1.996 56.577 54.840 -0.433 0.000 0.755 131 L CB -0.910 40.869 42.059 -0.467 0.000 0.889 131 L HN 0.298 nan 8.230 nan 0.000 0.432 132 N N -0.447 118.057 118.700 -0.328 0.000 2.244 132 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 132 N C 2.044 177.316 175.510 -0.396 0.000 1.016 132 N CA 1.257 54.103 53.050 -0.340 0.000 0.866 132 N CB -0.279 37.804 38.487 -0.673 0.000 0.980 132 N HN 0.399 nan 8.380 nan 0.000 0.430 133 R N 0.805 121.056 120.500 -0.415 0.000 2.073 133 R HA 0.092 4.432 4.340 -0.000 0.000 0.229 133 R C 2.225 178.401 176.300 -0.208 0.000 1.120 133 R CA 0.521 56.515 56.100 -0.176 0.000 0.967 133 R CB -0.159 30.119 30.300 -0.036 0.000 0.862 133 R HN 0.126 nan 8.270 nan 0.000 0.436 134 L N 0.447 121.457 121.223 -0.355 0.000 2.043 134 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 134 L C 2.868 179.592 176.870 -0.243 0.000 1.075 134 L CA 1.465 56.109 54.840 -0.327 0.000 0.752 134 L CB -0.490 41.314 42.059 -0.425 0.000 0.891 134 L HN 0.258 nan 8.230 nan 0.000 0.432 135 R N -0.232 120.105 120.500 -0.272 0.000 2.093 135 R HA -0.074 4.266 4.340 -0.000 0.000 0.224 135 R C -0.076 176.052 176.300 -0.287 0.000 1.101 135 R CA 1.015 56.878 56.100 -0.394 0.000 0.979 135 R CB 0.170 30.012 30.300 -0.763 0.000 0.877 135 R HN 0.193 nan 8.270 nan 0.000 0.441 136 D N -0.042 120.262 120.400 -0.161 0.000 2.386 136 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 136 D C -2.029 174.302 176.300 0.053 0.000 1.336 136 D CA -2.129 51.851 54.000 -0.033 0.000 0.976 136 D CB 1.926 42.771 40.800 0.075 0.000 1.257 136 D HN -0.054 nan 8.370 nan 0.000 0.570 137 P HA -0.092 nan 4.420 nan 0.000 0.225 137 P C 1.258 178.623 177.300 0.108 0.000 1.148 137 P CA 0.427 63.555 63.100 0.047 0.000 0.779 137 P CB 0.457 32.163 31.700 0.010 0.000 0.780 138 S N -1.292 114.494 115.700 0.143 0.000 2.474 138 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 138 S C 0.917 175.748 174.600 0.384 0.000 0.997 138 S CA 0.062 58.380 58.200 0.197 0.000 0.949 138 S CB -1.261 62.003 63.200 0.107 0.000 0.766 138 S HN 0.298 nan 8.310 nan 0.000 0.517 139 H N 0.439 119.672 119.070 0.272 0.000 2.929 139 H HA 0.215 4.771 4.556 -0.000 0.000 0.317 139 H C 0.951 176.366 175.328 0.146 0.000 1.031 139 H CA 0.330 56.507 56.048 0.216 0.000 1.466 139 H CB 0.718 30.562 29.762 0.137 0.000 1.482 139 H HN -0.054 nan 8.280 nan 0.000 0.561 140 V N 4.904 124.702 119.914 -0.193 0.000 2.398 140 V HA 0.172 4.292 4.120 -0.000 0.000 0.236 140 V C 0.693 176.674 176.094 -0.189 0.000 1.054 140 V CA 1.083 63.325 62.300 -0.098 0.000 1.060 140 V CB -0.161 31.648 31.823 -0.023 0.000 0.707 140 V HN 0.811 nan 8.190 nan 0.000 0.480 141 R N 0.987 121.287 120.500 -0.334 0.000 2.633 141 R HA 0.216 4.556 4.340 -0.000 0.000 0.255 141 R C -1.504 174.733 176.300 -0.105 0.000 1.106 141 R CA -0.506 55.500 56.100 -0.157 0.000 0.959 141 R CB 1.460 31.745 30.300 -0.024 0.000 1.259 141 R HN 0.527 nan 8.270 nan 0.000 0.453 142 E N 3.428 123.684 120.200 0.092 0.000 2.130 142 E HA 0.291 4.641 4.350 -0.000 0.000 0.284 142 E C -0.905 175.787 176.600 0.153 0.000 1.018 142 E CA -0.689 55.818 56.400 0.179 0.000 0.817 142 E CB 1.588 31.467 29.700 0.298 0.000 1.078 142 E HN 0.407 nan 8.360 nan 0.000 0.396 143 S N 2.440 118.189 115.700 0.081 0.000 2.593 143 S HA 0.138 4.608 4.470 -0.000 0.000 0.269 143 S C 0.313 174.977 174.600 0.107 0.000 1.334 143 S CA -0.520 57.634 58.200 -0.076 0.000 1.015 143 S CB 1.014 63.864 63.200 -0.584 0.000 0.912 143 S HN 0.730 nan 8.310 nan 0.000 0.541 144 S N 1.535 117.266 115.700 0.052 0.000 2.632 144 S HA 0.335 4.805 4.470 -0.000 0.000 0.267 144 S C 1.204 175.886 174.600 0.137 0.000 1.276 144 S CA -0.824 57.467 58.200 0.152 0.000 0.998 144 S CB 0.094 63.349 63.200 0.091 0.000 0.953 144 S HN 0.579 nan 8.310 nan 0.000 0.547 145 L N 1.047 122.331 121.223 0.102 0.000 2.093 145 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 145 L C 2.929 179.781 176.870 -0.029 0.000 1.085 145 L CA 1.079 55.945 54.840 0.043 0.000 0.755 145 L CB -1.003 40.960 42.059 -0.161 0.000 0.904 145 L HN 0.762 nan 8.230 nan 0.000 0.435 146 S N 0.014 115.684 115.700 -0.051 0.000 2.359 146 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 146 S C 1.856 176.404 174.600 -0.086 0.000 1.039 146 S CA 1.661 59.810 58.200 -0.085 0.000 1.042 146 S CB -0.182 62.989 63.200 -0.048 0.000 0.915 146 S HN 0.461 nan 8.310 nan 0.000 0.439 147 E N -0.471 119.679 120.200 -0.084 0.000 2.085 147 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 147 E C 1.863 178.381 176.600 -0.137 0.000 0.994 147 E CA 1.344 57.660 56.400 -0.140 0.000 0.801 147 E CB -0.203 29.364 29.700 -0.223 0.000 0.743 147 E HN 0.643 nan 8.360 nan 0.000 0.453 148 W N 1.292 122.557 121.300 -0.059 0.000 2.381 148 W HA -0.166 4.494 4.660 -0.000 0.000 0.301 148 W C 2.518 178.907 176.519 -0.216 0.000 1.205 148 W CA 0.770 58.063 57.345 -0.086 0.000 1.285 148 W CB -0.070 29.312 29.460 -0.130 0.000 1.133 148 W HN 0.092 nan 8.180 nan 0.000 0.521 149 Q N 0.147 119.845 119.800 -0.170 0.000 2.096 149 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 149 Q C 1.504 177.473 176.000 -0.053 0.000 0.982 149 Q CA 1.099 56.664 55.803 -0.396 0.000 0.850 149 Q CB -0.627 27.740 28.738 -0.618 0.000 0.901 149 Q HN 0.194 nan 8.270 nan 0.000 0.422 153 S N 0.590 116.474 115.700 0.306 0.000 2.382 153 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 153 S C 2.170 176.841 174.600 0.118 0.000 1.027 153 S CA 1.513 59.815 58.200 0.170 0.000 0.991 153 S CB -0.382 62.882 63.200 0.107 0.000 0.823 153 S HN 0.351 nan 8.310 nan 0.000 0.469 154 A N 1.295 124.185 122.820 0.116 0.000 2.070 154 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 154 A C 1.570 179.191 177.584 0.061 0.000 1.159 154 A CA 1.291 53.374 52.037 0.077 0.000 0.656 154 A CB -0.282 18.760 19.000 0.070 0.000 0.800 154 A HN 0.626 nan 8.150 nan 0.000 0.453 155 N N -0.839 117.903 118.700 0.071 0.000 2.282 155 N HA 0.157 4.897 4.740 -0.000 0.000 0.240 155 N C -0.639 174.878 175.510 0.011 0.000 1.182 155 N CA 0.052 53.117 53.050 0.025 0.000 0.874 155 N CB 0.898 39.384 38.487 -0.002 0.000 1.126 155 N HN 0.266 nan 8.380 nan 0.000 0.516 156 Q N 0.126 119.951 119.800 0.042 0.000 2.475 156 Q HA -0.135 4.205 4.340 -0.000 0.000 0.280 156 Q C -0.871 175.149 176.000 0.034 0.000 1.234 156 Q CA 0.743 56.570 55.803 0.040 0.000 0.873 156 Q CB -1.961 26.790 28.738 0.022 0.000 1.256 156 Q HN 0.470 nan 8.270 nan 0.000 0.475 157 L N -0.198 121.054 121.223 0.049 0.000 2.272 157 L HA 0.720 5.060 4.340 -0.000 0.000 0.289 157 L C 0.633 177.632 176.870 0.215 0.000 1.032 157 L CA -0.820 54.046 54.840 0.044 0.000 0.810 157 L CB 1.344 43.282 42.059 -0.203 0.000 1.205 157 L HN 0.243 nan 8.230 nan 0.000 0.422 158 A N 3.477 126.412 122.820 0.192 0.000 2.440 158 A HA 0.228 4.548 4.320 -0.000 0.000 0.251 158 A C -1.044 176.767 177.584 0.379 0.000 1.089 158 A CA 0.076 52.257 52.037 0.240 0.000 0.779 158 A CB 0.076 19.164 19.000 0.147 0.000 1.022 158 A HN 0.612 nan 8.150 nan 0.000 0.492 159 Y N 1.386 121.828 120.300 0.238 0.000 2.341 159 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 159 Y C -0.065 175.877 175.900 0.070 0.000 1.014 159 Y CA -0.373 57.847 58.100 0.200 0.000 1.111 159 Y CB 1.330 39.824 38.460 0.057 0.000 1.194 159 Y HN 0.743 nan 8.280 nan 0.000 0.462 160 Q N 4.836 124.432 119.800 -0.341 0.000 2.271 160 Q HA 0.198 4.538 4.340 -0.000 0.000 0.268 160 Q C -1.898 173.784 176.000 -0.530 0.000 1.021 160 Q CA -0.966 54.674 55.803 -0.271 0.000 0.802 160 Q CB 1.442 30.123 28.738 -0.095 0.000 1.282 160 Q HN 0.785 nan 8.270 nan 0.000 0.431 161 D N 4.957 125.144 120.400 -0.354 0.000 2.338 161 D HA 0.060 4.700 4.640 -0.000 0.000 0.255 161 D C 0.721 176.951 176.300 -0.118 0.000 1.237 161 D CA -0.044 53.808 54.000 -0.247 0.000 0.883 161 D CB 0.709 41.466 40.800 -0.072 0.000 1.087 161 D HN 0.574 nan 8.370 nan 0.000 0.485 162 I N 2.060 122.564 120.570 -0.109 0.000 2.339 162 I HA -0.009 4.161 4.170 -0.000 0.000 0.245 162 I C 0.842 176.983 176.117 0.040 0.000 1.096 162 I CA 0.881 62.159 61.300 -0.037 0.000 1.408 162 I CB -0.834 37.138 38.000 -0.047 0.000 1.092 162 I HN 0.482 nan 8.210 nan 0.000 0.423 163 Q N 0.039 119.906 119.800 0.113 0.000 2.438 163 Q HA 0.397 4.737 4.340 -0.000 0.000 0.272 163 Q C -1.489 174.725 176.000 0.356 0.000 0.994 163 Q CA -0.497 55.450 55.803 0.239 0.000 0.887 163 Q CB 2.190 31.099 28.738 0.285 0.000 1.432 163 Q HN 0.047 nan 8.270 nan 0.000 0.392 164 K N 2.277 122.876 120.400 0.331 0.000 2.259 164 K HA 0.785 5.105 4.320 -0.000 0.000 0.252 164 K C -1.403 175.467 176.600 0.450 0.000 0.936 164 K CA -0.595 55.861 56.287 0.280 0.000 0.810 164 K CB 1.592 34.199 32.500 0.178 0.000 1.143 164 K HN 0.680 nan 8.250 nan 0.000 0.427 165 W N 0.351 121.745 121.300 0.157 0.000 3.137 165 W HA 0.422 5.082 4.660 -0.000 0.000 0.324 165 W C -1.251 175.321 176.519 0.088 0.000 1.253 165 W CA -0.931 56.472 57.345 0.096 0.000 1.183 165 W CB 0.434 29.931 29.460 0.061 0.000 1.424 165 W HN 0.194 nan 8.180 nan 0.000 0.566 166 N N 2.303 121.129 118.700 0.210 0.000 2.430 166 N HA 0.239 4.979 4.740 -0.000 0.000 0.265 166 N C -1.169 174.457 175.510 0.194 0.000 1.100 166 N CA -0.304 52.805 53.050 0.097 0.000 0.961 166 N CB 1.379 39.905 38.487 0.066 0.000 1.075 166 N HN 0.610 nan 8.380 nan 0.000 0.478 167 L N 5.919 127.198 121.223 0.093 0.000 2.261 167 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 167 L C -2.260 174.612 176.870 0.003 0.000 1.059 167 L CA -1.795 53.139 54.840 0.157 0.000 0.816 167 L CB 0.702 42.845 42.059 0.139 0.000 1.191 167 L HN 0.371 nan 8.230 nan 0.000 0.431 168 P HA 0.242 nan 4.420 nan 0.000 0.276 168 P C -0.894 176.254 177.300 -0.252 0.000 1.235 168 P CA 0.081 63.106 63.100 -0.125 0.000 0.772 168 P CB 0.988 32.644 31.700 -0.073 0.000 0.871 169 I N 3.495 123.776 120.570 -0.481 0.000 2.418 169 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 169 I C 0.287 176.076 176.117 -0.547 0.000 1.008 169 I CA -0.613 60.278 61.300 -0.683 0.000 1.104 169 I CB 1.870 39.019 38.000 -1.418 0.000 1.264 169 I HN 0.092 nan 8.210 nan 0.000 0.438 170 Q N 5.552 125.182 119.800 -0.283 0.000 2.322 170 Q HA 0.117 4.457 4.340 -0.000 0.000 0.256 170 Q C 0.400 176.386 176.000 -0.024 0.000 0.960 170 Q CA -0.206 55.525 55.803 -0.120 0.000 0.934 170 Q CB 1.054 29.757 28.738 -0.058 0.000 1.200 170 Q HN 0.676 nan 8.270 nan 0.000 0.435 171 Y N 4.302 124.563 120.300 -0.064 0.000 2.097 171 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 171 Y C 1.122 177.146 175.900 0.207 0.000 1.152 171 Y CA 2.266 60.434 58.100 0.114 0.000 1.136 171 Y CB 0.443 38.991 38.460 0.146 0.000 0.975 171 Y HN 0.559 nan 8.280 nan 0.000 0.498 172 D N -0.736 119.751 120.400 0.145 0.000 2.117 172 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 172 D C 2.426 178.710 176.300 -0.027 0.000 0.987 172 D CA 1.603 55.626 54.000 0.038 0.000 0.829 172 D CB -0.608 40.259 40.800 0.111 0.000 0.961 172 D HN 0.369 nan 8.370 nan 0.000 0.460 173 S N -0.618 115.091 115.700 0.016 0.000 2.368 173 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 173 S C 1.820 176.440 174.600 0.034 0.000 1.030 173 S CA 1.220 59.428 58.200 0.013 0.000 0.999 173 S CB -0.430 62.778 63.200 0.014 0.000 0.844 173 S HN 0.424 nan 8.310 nan 0.000 0.459 174 W N 2.015 123.213 121.300 -0.170 0.000 2.355 174 W HA -0.058 4.602 4.660 0.000 0.000 0.309 174 W C 1.767 178.175 176.519 -0.186 0.000 1.206 174 W CA 1.162 58.408 57.345 -0.166 0.000 1.284 174 W CB -0.476 28.877 29.460 -0.178 0.000 1.145 174 W HN 0.229 nan 8.180 nan 0.000 0.502 175 I N 1.031 121.451 120.570 -0.251 0.000 2.127 175 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 175 I C 2.393 178.351 176.117 -0.266 0.000 1.075 175 I CA 1.731 62.793 61.300 -0.397 0.000 1.334 175 I CB -1.592 36.165 38.000 -0.405 0.000 1.040 175 I HN 0.056 nan 8.210 nan 0.000 0.405 176 K N 0.602 120.903 120.400 -0.164 0.000 2.001 176 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 176 K C 2.175 178.709 176.600 -0.110 0.000 1.050 176 K CA 1.660 57.883 56.287 -0.107 0.000 0.934 176 K CB -0.258 32.206 32.500 -0.060 0.000 0.718 176 K HN 0.298 nan 8.250 nan 0.000 0.443 177 R N -0.489 119.949 120.500 -0.103 0.000 2.159 177 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 177 R C 2.316 178.534 176.300 -0.137 0.000 1.131 177 R CA 1.157 57.205 56.100 -0.086 0.000 0.982 177 R CB -0.378 29.896 30.300 -0.043 0.000 0.868 177 R HN 0.343 nan 8.270 nan 0.000 0.453 178 G N -0.261 108.389 108.800 -0.249 0.000 2.484 178 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.218 178 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.218 178 G C 0.988 175.775 174.900 -0.187 0.000 1.130 178 G CA 0.551 45.480 45.100 -0.284 0.000 0.784 178 G HN 0.472 nan 8.290 nan 0.000 0.543 179 G N -0.431 108.277 108.800 -0.152 0.000 2.198 179 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 179 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 179 G C 0.361 175.189 174.900 -0.121 0.000 1.025 179 G CA 0.498 45.532 45.100 -0.110 0.000 0.769 179 G HN 0.648 nan 8.290 nan 0.000 0.507 180 T N 3.014 117.468 114.554 -0.168 0.000 2.817 180 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 180 T C -1.106 173.530 174.700 -0.107 0.000 0.958 180 T CA -0.168 61.833 62.100 -0.165 0.000 1.157 180 T CB 1.519 70.244 68.868 -0.238 0.000 0.898 180 T HN 0.364 nan 8.240 nan 0.000 0.536 181 P HA 0.226 nan 4.420 nan 0.000 0.272 181 P C 0.693 177.968 177.300 -0.041 0.000 1.230 181 P CA -0.441 62.627 63.100 -0.054 0.000 0.788 181 P CB 0.604 32.277 31.700 -0.046 0.000 0.949 182 A N 2.155 124.961 122.820 -0.023 0.000 1.933 182 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 182 A C 1.693 179.276 177.584 -0.002 0.000 1.175 182 A CA 2.142 54.175 52.037 -0.005 0.000 0.628 182 A CB -1.344 17.657 19.000 0.002 0.000 0.814 182 A HN 0.670 nan 8.150 nan 0.000 0.444 183 D N -0.411 119.982 120.400 -0.011 0.000 2.117 183 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 183 D C 1.836 178.125 176.300 -0.019 0.000 0.987 183 D CA 1.181 55.175 54.000 -0.011 0.000 0.829 183 D CB -0.483 40.308 40.800 -0.014 0.000 0.961 183 D HN 0.298 nan 8.370 nan 0.000 0.460 184 R N 0.314 120.792 120.500 -0.037 0.000 2.090 184 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 184 R C 2.276 178.553 176.300 -0.040 0.000 1.110 184 R CA 0.962 57.026 56.100 -0.059 0.000 0.973 184 R CB -0.650 29.596 30.300 -0.090 0.000 0.869 184 R HN 0.502 nan 8.270 nan 0.000 0.440 185 E N 1.015 121.206 120.200 -0.015 0.000 2.110 185 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 185 E C 1.723 178.378 176.600 0.091 0.000 0.988 185 E CA 1.022 57.453 56.400 0.051 0.000 0.804 185 E CB 0.201 29.934 29.700 0.055 0.000 0.745 185 E HN 0.076 nan 8.360 nan 0.000 0.458 186 K N 0.314 120.746 120.400 0.054 0.000 2.063 186 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 186 K C 2.209 178.838 176.600 0.048 0.000 1.048 186 K CA 1.404 57.723 56.287 0.053 0.000 0.928 186 K CB -0.141 32.378 32.500 0.032 0.000 0.713 186 K HN 0.314 nan 8.250 nan 0.000 0.442 187 Q N 0.197 120.010 119.800 0.021 0.000 2.119 187 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 187 Q C 2.225 178.240 176.000 0.024 0.000 0.972 187 Q CA 1.056 56.862 55.803 0.005 0.000 0.847 187 Q CB -0.098 28.615 28.738 -0.041 0.000 0.903 187 Q HN 0.307 nan 8.270 nan 0.000 0.433 188 I N 0.507 121.099 120.570 0.037 0.000 2.179 188 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 188 I C 2.180 178.389 176.117 0.154 0.000 1.088 188 I CA 1.165 62.527 61.300 0.103 0.000 1.357 188 I CB -0.244 37.878 38.000 0.204 0.000 1.051 188 I HN 0.212 nan 8.210 nan 0.000 0.409 189 I N 0.328 120.982 120.570 0.141 0.000 2.163 189 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 189 I C 2.549 178.730 176.117 0.107 0.000 1.085 189 I CA 1.754 63.106 61.300 0.085 0.000 1.347 189 I CB -0.621 37.422 38.000 0.071 0.000 1.044 189 I HN 0.246 nan 8.210 nan 0.000 0.408 190 T N -1.142 113.484 114.554 0.121 0.000 2.720 190 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 190 T C 1.861 176.688 174.700 0.212 0.000 1.037 190 T CA 1.845 64.037 62.100 0.154 0.000 1.144 190 T CB -0.471 68.413 68.868 0.027 0.000 0.864 190 T HN 0.405 nan 8.240 nan 0.000 0.444 191 H N 1.084 120.184 119.070 0.051 0.000 2.321 191 H HA 0.068 4.624 4.556 0.000 0.000 0.300 191 H C 1.999 177.420 175.328 0.154 0.000 1.087 191 H CA 1.356 57.430 56.048 0.043 0.000 1.319 191 H CB -0.556 29.144 29.762 -0.105 0.000 1.379 191 H HN 0.261 nan 8.280 nan 0.000 0.501 192 L N -0.151 121.123 121.223 0.086 0.000 2.093 192 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 192 L C 2.304 179.218 176.870 0.074 0.000 1.085 192 L CA 1.173 56.055 54.840 0.070 0.000 0.755 192 L CB -0.393 41.668 42.059 0.004 0.000 0.904 192 L HN 0.395 nan 8.230 nan 0.000 0.435 193 N N -0.907 117.852 118.700 0.098 0.000 2.331 193 N HA -0.124 4.616 4.740 -0.000 0.000 0.180 193 N C 1.262 176.762 175.510 -0.016 0.000 1.019 193 N CA 0.898 53.975 53.050 0.044 0.000 0.881 193 N CB 0.054 38.584 38.487 0.070 0.000 0.972 193 N HN 0.516 nan 8.380 nan 0.000 0.435 194 H N -0.028 119.059 119.070 0.029 0.000 2.520 194 H HA 0.271 4.827 4.556 0.000 0.000 0.284 194 H C 0.359 175.700 175.328 0.021 0.000 1.037 194 H CA -0.391 55.675 56.048 0.029 0.000 1.168 194 H CB 0.515 30.308 29.762 0.052 0.000 1.497 194 H HN 0.089 nan 8.280 nan 0.000 0.547 195 A N 2.055 124.922 122.820 0.079 0.000 2.498 195 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 195 A C 1.056 178.575 177.584 -0.107 0.000 1.068 195 A CA -0.006 51.997 52.037 -0.056 0.000 0.766 195 A CB 0.155 19.029 19.000 -0.210 0.000 1.003 195 A HN 0.467 nan 8.150 nan 0.000 0.497 196 S N 1.697 117.311 115.700 -0.144 0.000 2.580 196 S HA 0.009 4.479 4.470 -0.000 0.000 0.261 196 S C 0.460 174.978 174.600 -0.135 0.000 1.366 196 S CA 0.483 58.615 58.200 -0.113 0.000 0.996 196 S CB 0.343 63.481 63.200 -0.102 0.000 0.902 196 S HN 0.639 nan 8.310 nan 0.000 0.566 197 D N 1.074 121.415 120.400 -0.097 0.000 2.144 197 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 197 D C 1.896 178.127 176.300 -0.115 0.000 0.984 197 D CA 1.560 55.504 54.000 -0.093 0.000 0.834 197 D CB -0.402 40.357 40.800 -0.068 0.000 0.955 197 D HN 0.732 nan 8.370 nan 0.000 0.465 198 E N 0.565 120.693 120.200 -0.121 0.000 2.077 198 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 198 E C 2.033 178.511 176.600 -0.204 0.000 0.989 198 E CA 1.206 57.523 56.400 -0.140 0.000 0.800 198 E CB -0.303 29.329 29.700 -0.113 0.000 0.746 198 E HN 0.235 nan 8.360 nan 0.000 0.452 199 A N 0.792 123.459 122.820 -0.254 0.000 1.898 199 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 199 A C 2.057 179.505 177.584 -0.226 0.000 1.181 199 A CA 1.568 53.399 52.037 -0.344 0.000 0.620 199 A CB -0.386 18.089 19.000 -0.876 0.000 0.819 199 A HN 0.075 nan 8.150 nan 0.000 0.442 200 R N -0.535 119.841 120.500 -0.207 0.000 2.091 200 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 200 R C 2.042 178.291 176.300 -0.085 0.000 1.136 200 R CA 1.712 57.745 56.100 -0.112 0.000 0.959 200 R CB -0.390 29.851 30.300 -0.098 0.000 0.856 200 R HN 0.705 nan 8.270 nan 0.000 0.437 201 D N -0.596 119.732 120.400 -0.119 0.000 2.084 201 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 201 D C 1.541 177.739 176.300 -0.169 0.000 0.985 201 D CA 1.744 55.674 54.000 -0.118 0.000 0.826 201 D CB -0.057 40.674 40.800 -0.115 0.000 0.978 201 D HN -0.002 nan 8.370 nan 0.000 0.456 202 T N -0.857 113.521 114.554 -0.293 0.000 2.720 202 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 202 T C 0.931 175.297 174.700 -0.556 0.000 1.037 202 T CA 1.011 62.803 62.100 -0.513 0.000 1.144 202 T CB -0.324 68.047 68.868 -0.829 0.000 0.864 202 T HN 0.150 nan 8.240 nan 0.000 0.444 203 F N 0.179 120.076 119.950 -0.087 0.000 2.639 203 F HA 0.332 4.859 4.527 0.000 0.000 0.300 203 F C 0.802 176.615 175.800 0.022 0.000 1.109 203 F CA -1.509 56.475 58.000 -0.026 0.000 1.335 203 F CB -0.825 38.159 39.000 -0.027 0.000 1.014 203 F HN 0.065 nan 8.300 nan 0.000 0.537 204 C N 1.911 121.261 119.300 0.083 0.000 3.744 204 C HA -0.242 4.218 4.460 -0.000 0.000 0.290 204 C C 0.826 175.874 174.990 0.096 0.000 1.385 204 C CA -0.954 58.099 59.018 0.059 0.000 2.099 204 C CB -3.223 24.544 27.740 0.044 0.000 1.359 204 C HN 0.286 nan 8.230 nan 0.000 0.629 205 I N 1.209 121.834 120.570 0.091 0.000 2.452 205 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 205 I C 0.811 176.954 176.117 0.044 0.000 1.079 205 I CA 1.092 62.450 61.300 0.097 0.000 1.387 205 I CB 0.641 38.678 38.000 0.060 0.000 1.404 205 I HN 0.368 nan 8.210 nan 0.000 0.522 206 T N 7.806 122.389 114.554 0.047 0.000 2.792 206 T HA 0.652 5.002 4.350 -0.000 0.000 0.280 206 T C -0.248 174.450 174.700 -0.003 0.000 0.990 206 T CA -0.516 61.591 62.100 0.013 0.000 0.960 206 T CB 1.106 69.978 68.868 0.007 0.000 0.939 206 T HN 0.278 nan 8.240 nan 0.000 0.439 207 L N 2.820 124.031 121.223 -0.020 0.000 2.354 207 L HA 0.554 4.894 4.340 -0.000 0.000 0.264 207 L C 0.444 177.296 176.870 -0.031 0.000 1.008 207 L CA -1.347 53.469 54.840 -0.039 0.000 0.819 207 L CB 1.627 43.660 42.059 -0.044 0.000 1.339 207 L HN 0.490 nan 8.230 nan 0.000 0.420 208 N N 0.551 119.231 118.700 -0.034 0.000 2.288 208 N HA 0.009 4.749 4.740 -0.000 0.000 0.237 208 N C 0.491 175.987 175.510 -0.024 0.000 1.311 208 N CA -0.323 52.713 53.050 -0.023 0.000 0.909 208 N CB 0.741 39.217 38.487 -0.018 0.000 1.167 208 N HN 0.578 nan 8.380 nan 0.000 0.476 209 Q N 0.517 120.306 119.800 -0.017 0.000 2.135 209 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 209 Q C 1.073 177.063 176.000 -0.017 0.000 0.981 209 Q CA 1.473 57.266 55.803 -0.017 0.000 0.856 209 Q CB -0.631 28.100 28.738 -0.012 0.000 0.902 209 Q HN 0.723 nan 8.270 nan 0.000 0.425 210 N N -0.975 117.717 118.700 -0.013 0.000 2.449 210 N HA 0.070 4.810 4.740 -0.000 0.000 0.191 210 N C 0.649 176.151 175.510 -0.013 0.000 1.161 210 N CA 0.392 53.436 53.050 -0.010 0.000 0.863 210 N CB 0.218 38.703 38.487 -0.002 0.000 0.980 210 N HN 0.274 nan 8.380 nan 0.000 0.458 211 G N 0.527 109.312 108.800 -0.025 0.000 2.159 211 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 211 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 211 G C -0.071 174.800 174.900 -0.048 0.000 0.977 211 G CA 0.105 45.186 45.100 -0.031 0.000 0.652 211 G HN 0.543 nan 8.290 nan 0.000 0.531 212 Q N 1.419 121.188 119.800 -0.051 0.000 2.293 212 Q HA 0.530 4.870 4.340 -0.000 0.000 0.263 212 Q C -2.219 173.686 176.000 -0.158 0.000 1.002 212 Q CA -1.866 53.886 55.803 -0.084 0.000 0.910 212 Q CB 0.906 29.624 28.738 -0.033 0.000 1.185 212 Q HN 0.284 nan 8.270 nan 0.000 0.401 213 P HA 0.058 nan 4.420 nan 0.000 0.271 213 P C -0.310 176.828 177.300 -0.270 0.000 1.216 213 P CA 0.313 63.161 63.100 -0.420 0.000 0.776 213 P CB 0.800 31.973 31.700 -0.878 0.000 0.881 214 I N 0.070 120.594 120.570 -0.077 0.000 3.366 214 I HA 0.069 4.239 4.170 -0.000 0.000 0.267 214 I C 0.750 176.909 176.117 0.070 0.000 1.149 214 I CA 0.717 62.031 61.300 0.024 0.000 1.436 214 I CB 0.262 38.267 38.000 0.007 0.000 1.379 214 I HN 0.416 nan 8.210 nan 0.000 0.460 215 S N 0.324 116.052 115.700 0.046 0.000 2.588 215 S HA 0.675 5.145 4.470 -0.000 0.000 0.269 215 S C -0.972 173.661 174.600 0.056 0.000 1.157 215 S CA -0.777 57.403 58.200 -0.034 0.000 0.824 215 S CB 2.070 65.227 63.200 -0.071 0.000 1.126 215 S HN 0.187 nan 8.310 nan 0.000 0.464 216 F N -1.972 117.925 119.950 -0.088 0.000 2.779 216 F HA 0.882 5.409 4.527 -0.000 0.000 0.316 216 F C -1.387 174.356 175.800 -0.095 0.000 1.164 216 F CA -1.275 56.679 58.000 -0.077 0.000 0.924 216 F CB 0.511 39.457 39.000 -0.090 0.000 1.348 216 F HN 0.776 nan 8.300 nan 0.000 0.467 217 C N 2.126 121.550 119.300 0.206 0.000 2.417 217 C HA 0.783 5.243 4.460 -0.000 0.000 0.324 217 C C -0.517 174.634 174.990 0.268 0.000 1.240 217 C CA -0.510 58.570 59.018 0.103 0.000 1.632 217 C CB 1.131 28.911 27.740 0.066 0.000 2.241 217 C HN 0.643 nan 8.230 nan 0.000 0.499 218 L N 3.235 124.514 121.223 0.094 0.000 2.375 218 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 218 L C 0.109 176.961 176.870 -0.031 0.000 1.058 218 L CA 0.027 54.902 54.840 0.058 0.000 0.803 218 L CB 0.758 42.730 42.059 -0.144 0.000 1.212 218 L HN 0.498 nan 8.230 nan 0.000 0.451 219 K N 2.280 122.594 120.400 -0.143 0.000 2.234 219 K HA 0.693 5.013 4.320 -0.000 0.000 0.277 219 K C -0.633 175.661 176.600 -0.509 0.000 1.038 219 K CA -0.237 55.778 56.287 -0.453 0.000 0.888 219 K CB 1.142 33.093 32.500 -0.915 0.000 1.091 219 K HN 0.617 nan 8.250 nan 0.000 0.467 220 A N 3.648 126.210 122.820 -0.430 0.000 2.384 220 A HA 0.872 5.192 4.320 -0.000 0.000 0.312 220 A C -0.899 176.297 177.584 -0.647 0.000 1.113 220 A CA -0.827 50.882 52.037 -0.546 0.000 0.779 220 A CB 1.192 19.620 19.000 -0.954 0.000 1.307 220 A HN 0.769 nan 8.150 nan 0.000 0.436 221 I N 0.331 120.550 120.570 -0.586 0.000 2.918 221 I HA 0.482 4.652 4.170 -0.000 0.000 0.301 221 I C -2.091 173.879 176.117 -0.246 0.000 1.312 221 I CA -0.893 60.196 61.300 -0.352 0.000 1.007 221 I CB 2.128 40.019 38.000 -0.182 0.000 1.281 221 I HN 0.646 nan 8.210 nan 0.000 0.440 222 L N 7.775 129.010 121.223 0.021 0.000 2.298 222 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 222 L C -1.368 175.383 176.870 -0.199 0.000 1.013 222 L CA 0.007 54.823 54.840 -0.041 0.000 0.824 222 L CB 1.097 43.209 42.059 0.088 0.000 1.221 222 L HN 0.396 nan 8.230 nan 0.000 0.418 223 I N 4.356 124.706 120.570 -0.367 0.000 2.392 223 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 223 I C -0.210 175.683 176.117 -0.374 0.000 0.985 223 I CA -0.365 60.635 61.300 -0.500 0.000 1.221 223 I CB 1.705 39.270 38.000 -0.726 0.000 1.366 223 I HN 0.629 nan 8.210 nan 0.000 0.467 224 Q N 4.485 124.110 119.800 -0.291 0.000 2.322 224 Q HA 0.607 4.947 4.340 -0.000 0.000 0.265 224 Q C -0.595 175.440 176.000 0.057 0.000 0.985 224 Q CA -0.701 55.024 55.803 -0.131 0.000 0.849 224 Q CB 1.911 30.592 28.738 -0.096 0.000 1.274 224 Q HN 0.844 nan 8.270 nan 0.000 0.449 225 G N 4.046 112.957 108.800 0.185 0.000 2.379 225 G HA2 0.614 4.574 3.960 -0.000 0.000 0.327 225 G HA3 0.614 4.574 3.960 -0.000 0.000 0.327 225 G C -0.810 174.147 174.900 0.094 0.000 1.145 225 G CA -0.540 44.697 45.100 0.228 0.000 0.905 225 G HN 0.676 nan 8.290 nan 0.000 0.466 226 I N 1.266 121.886 120.570 0.084 0.000 2.436 226 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 226 I C 0.186 176.319 176.117 0.028 0.000 1.010 226 I CA -0.825 60.502 61.300 0.045 0.000 1.098 226 I CB 2.355 40.383 38.000 0.047 0.000 1.266 226 I HN 0.337 nan 8.210 nan 0.000 0.434 227 K N 6.682 127.082 120.400 0.000 0.000 2.363 227 K HA 0.235 4.555 4.320 -0.000 0.000 0.289 227 K C -0.071 176.533 176.600 0.006 0.000 1.063 227 K CA -0.174 56.105 56.287 -0.012 0.000 0.967 227 K CB 0.475 32.958 32.500 -0.029 0.000 0.987 227 K HN 0.554 nan 8.250 nan 0.000 0.473 228 R N 2.951 123.461 120.500 0.016 0.000 2.769 228 R HA 0.433 4.773 4.340 -0.000 0.000 0.117 228 R C -0.094 176.216 176.300 0.017 0.000 1.152 228 R CA -0.427 55.686 56.100 0.022 0.000 0.887 228 R CB -0.181 30.141 30.300 0.036 0.000 1.099 228 R HN 0.631 nan 8.270 nan 0.000 0.398 229 E N -1.793 118.420 120.200 0.022 0.000 2.415 229 E HA 0.672 5.022 4.350 -0.000 0.000 0.255 229 E C -0.949 175.664 176.600 0.022 0.000 0.936 229 E CA -0.645 55.765 56.400 0.017 0.000 0.876 229 E CB 2.562 32.270 29.700 0.014 0.000 1.696 229 E HN 0.619 nan 8.360 nan 0.000 0.435 230 G N 0.000 108.811 108.800 0.018 0.000 5.446 230 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 230 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 230 G CA 0.000 45.112 45.100 0.020 0.000 0.502 230 G HN 0.000 nan 8.290 nan 0.000 0.925