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 2glu_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 0.000 175.329 175.328 0.002 0.000 0.993 -3 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 -3 H CB 0.000 29.804 29.762 0.071 0.000 1.292 -2 H N -0.352 118.825 119.070 0.180 0.000 2.456 -2 H HA -0.103 4.453 4.556 0.000 0.000 0.296 -2 H C 2.094 177.470 175.328 0.080 0.000 1.079 -2 H CA 1.448 57.559 56.048 0.105 0.000 1.322 -2 H CB 0.314 30.112 29.762 0.060 0.000 1.388 -2 H HN 0.557 nan 8.280 nan 0.000 0.538 -1 H N 1.249 120.376 119.070 0.095 0.000 2.319 -1 H HA -0.114 4.442 4.556 0.000 0.000 0.299 -1 H C 2.046 177.311 175.328 -0.105 0.000 1.092 -1 H CA 1.954 57.958 56.048 -0.073 0.000 1.302 -1 H CB 0.468 30.096 29.762 -0.223 0.000 1.373 -1 H HN 0.370 nan 8.280 nan 0.000 0.497 0 S N 0.295 115.986 115.700 -0.015 0.000 2.428 0 S HA -0.080 4.390 4.470 0.000 0.000 0.230 0 S C 2.277 176.862 174.600 -0.026 0.000 1.014 0 S CA 0.613 58.809 58.200 -0.007 0.000 0.957 0 S CB -0.337 62.989 63.200 0.211 0.000 0.784 0 S HN 0.137 nan 8.310 nan 0.000 0.499 1 L N 2.571 123.809 121.223 0.024 0.000 2.005 1 L HA 0.159 4.499 4.340 0.000 0.000 0.207 1 L C 2.829 179.656 176.870 -0.072 0.000 1.072 1 L CA 1.891 56.750 54.840 0.032 0.000 0.744 1 L CB -1.711 40.403 42.059 0.091 0.000 0.895 1 L HN 0.446 nan 8.230 nan 0.000 0.433 2 G N -0.953 107.790 108.800 -0.096 0.000 2.450 2 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 2 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 2 G C 1.111 175.878 174.900 -0.222 0.000 1.130 2 G CA 0.249 45.251 45.100 -0.164 0.000 0.760 2 G HN 0.193 nan 8.290 nan 0.000 0.557 6 K N 1.595 121.835 120.400 -0.267 0.000 1.984 6 K HA -0.098 4.222 4.320 0.000 0.000 0.209 6 K C 1.690 178.221 176.600 -0.116 0.000 1.046 6 K CA 2.380 58.557 56.287 -0.183 0.000 0.934 6 K CB -0.030 32.378 32.500 -0.153 0.000 0.717 6 K HN 0.217 nan 8.250 nan 0.000 0.438 7 T N 1.142 115.644 114.554 -0.087 0.000 2.803 7 T HA -0.128 4.223 4.350 0.000 0.000 0.269 7 T C 1.866 176.562 174.700 -0.007 0.000 1.052 7 T CA 1.205 63.279 62.100 -0.043 0.000 1.136 7 T CB -0.297 68.547 68.868 -0.039 0.000 0.864 7 T HN 0.406 nan 8.240 nan 0.000 0.467 8 A N 0.982 123.810 122.820 0.013 0.000 1.908 8 A HA -0.085 4.235 4.320 0.000 0.000 0.218 8 A C 0.947 178.583 177.584 0.088 0.000 1.181 8 A CA 1.311 53.416 52.037 0.112 0.000 0.627 8 A CB -0.509 18.651 19.000 0.266 0.000 0.818 8 A HN 0.608 nan 8.150 nan 0.000 0.445 9 E N -1.308 118.899 120.200 0.012 0.000 2.302 9 E HA -0.174 4.176 4.350 0.000 0.000 0.186 9 E C -0.240 176.409 176.600 0.081 0.000 1.444 9 E CA 0.003 56.416 56.400 0.022 0.000 0.671 9 E CB -2.027 27.694 29.700 0.036 0.000 1.122 9 E HN 0.651 nan 8.360 nan 0.000 0.366 10 C N 0.560 119.897 119.300 0.061 0.000 2.705 10 C HA 0.448 4.908 4.460 0.000 0.000 0.348 10 C C 1.052 176.059 174.990 0.028 0.000 1.386 10 C CA -0.055 59.046 59.018 0.139 0.000 2.361 10 C CB 0.280 28.110 27.740 0.149 0.000 2.486 10 C HN 0.501 nan 8.230 nan 0.000 0.728 11 R N -0.421 120.022 120.500 -0.095 0.000 2.626 11 R HA 0.460 4.800 4.340 0.000 0.000 0.274 11 R C 0.436 176.653 176.300 -0.139 0.000 1.031 11 R CA -0.186 55.763 56.100 -0.252 0.000 0.898 11 R CB 1.253 31.168 30.300 -0.642 0.000 1.222 11 R HN 0.733 nan 8.270 nan 0.000 0.455 12 A N 1.701 124.481 122.820 -0.066 0.000 1.978 12 A HA -0.189 4.132 4.320 0.000 0.000 0.220 12 A C 1.363 178.943 177.584 -0.005 0.000 1.170 12 A CA 1.666 53.697 52.037 -0.009 0.000 0.636 12 A CB -0.296 18.697 19.000 -0.012 0.000 0.810 12 A HN 0.833 nan 8.150 nan 0.000 0.448 13 E N 0.023 120.189 120.200 -0.056 0.000 2.171 13 E HA -0.136 4.214 4.350 0.000 0.000 0.197 13 E C 0.521 177.183 176.600 0.103 0.000 0.997 13 E CA 0.911 57.307 56.400 -0.007 0.000 0.810 13 E CB -0.451 29.230 29.700 -0.033 0.000 0.738 13 E HN 0.830 nan 8.360 nan 0.000 0.467 14 H N 0.255 119.357 119.070 0.054 0.000 2.771 14 H HA 0.219 4.775 4.556 0.000 0.000 0.364 14 H C 0.067 175.438 175.328 0.072 0.000 1.133 14 H CA -0.386 55.701 56.048 0.065 0.000 1.423 14 H CB 0.616 30.433 29.762 0.092 0.000 1.425 14 H HN -0.064 nan 8.280 nan 0.000 0.606 15 R N 2.101 122.715 120.500 0.191 0.000 2.360 15 R HA 0.291 4.631 4.340 0.000 0.000 0.318 15 R C -0.993 175.465 176.300 0.262 0.000 0.950 15 R CA -0.775 55.427 56.100 0.169 0.000 0.837 15 R CB 1.951 32.269 30.300 0.031 0.000 1.165 15 R HN 0.343 nan 8.270 nan 0.000 0.458 16 V N 3.540 123.537 119.914 0.138 0.000 2.532 16 V HA 0.584 4.704 4.120 0.000 0.000 0.295 16 V C -0.913 175.000 176.094 -0.300 0.000 1.041 16 V CA -0.900 61.349 62.300 -0.084 0.000 0.926 16 V CB 1.606 33.265 31.823 -0.274 0.000 0.992 16 V HN 0.624 nan 8.190 nan 0.000 0.457 17 L N 4.576 125.394 121.223 -0.674 0.000 2.325 17 L HA 0.744 5.085 4.340 0.000 0.000 0.281 17 L C -0.941 175.628 176.870 -0.502 0.000 1.004 17 L CA 0.019 54.302 54.840 -0.928 0.000 0.823 17 L CB 1.440 42.396 42.059 -1.839 0.000 1.236 17 L HN 0.902 nan 8.230 nan 0.000 0.415 18 D N 5.027 125.241 120.400 -0.311 0.000 2.349 18 D HA 0.398 5.038 4.640 0.000 0.000 0.232 18 D C -0.841 175.439 176.300 -0.033 0.000 1.071 18 D CA -0.303 53.612 54.000 -0.141 0.000 0.832 18 D CB 0.844 41.605 40.800 -0.065 0.000 1.086 18 D HN 0.370 nan 8.370 nan 0.000 0.504 19 I N 3.034 123.620 120.570 0.027 0.000 2.315 19 I HA 0.412 4.582 4.170 0.000 0.000 0.291 19 I C 1.466 177.719 176.117 0.226 0.000 1.006 19 I CA -0.739 60.638 61.300 0.128 0.000 1.265 19 I CB 0.391 38.506 38.000 0.190 0.000 1.387 19 I HN 0.756 nan 8.210 nan 0.000 0.475 20 G N 4.816 113.743 108.800 0.212 0.000 2.212 20 G HA2 -0.195 3.765 3.960 0.000 0.000 0.255 20 G HA3 -0.195 3.765 3.960 0.000 0.000 0.255 20 G C 1.085 176.037 174.900 0.087 0.000 1.062 20 G CA 0.377 45.592 45.100 0.192 0.000 0.815 20 G HN 0.942 nan 8.290 nan 0.000 0.497 21 A N -0.577 122.285 122.820 0.069 0.000 2.042 21 A HA 0.339 4.659 4.320 0.000 0.000 0.222 21 A C 3.170 180.702 177.584 -0.086 0.000 1.167 21 A CA 2.342 54.402 52.037 0.038 0.000 0.649 21 A CB -0.678 18.408 19.000 0.143 0.000 0.809 21 A HN 2.772 nan 8.150 nan 0.000 0.457 22 G N -1.476 107.260 108.800 -0.106 0.000 2.614 22 G HA2 -0.066 3.894 3.960 0.000 0.000 0.303 22 G HA3 -0.066 3.894 3.960 0.000 0.000 0.303 22 G C 1.191 175.904 174.900 -0.313 0.000 1.270 22 G CA 1.448 46.457 45.100 -0.152 0.000 0.988 22 G HN 1.665 nan 8.290 nan 0.000 0.551 23 A N 0.233 122.846 122.820 -0.345 0.000 2.252 23 A HA 0.530 4.850 4.320 0.000 0.000 0.207 23 A C 2.430 179.483 177.584 -0.885 0.000 1.194 23 A CA 1.837 53.560 52.037 -0.524 0.000 0.809 23 A CB -0.894 17.863 19.000 -0.405 0.000 0.814 23 A HN 2.911 nan 8.150 nan 0.000 0.482 24 G N -1.988 106.409 108.800 -0.672 0.000 2.144 24 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 24 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 24 G C 0.474 175.252 174.900 -0.202 0.000 0.988 24 G CA 0.606 45.474 45.100 -0.387 0.000 0.659 24 G HN 0.710 nan 8.290 nan 0.000 0.522 25 H N 0.247 119.249 119.070 -0.113 0.000 2.357 25 H HA -0.012 4.544 4.556 0.000 0.000 0.301 25 H C 2.860 178.232 175.328 0.072 0.000 1.082 25 H CA 2.001 58.014 56.048 -0.058 0.000 1.342 25 H CB 0.146 29.884 29.762 -0.040 0.000 1.389 25 H HN 0.444 nan 8.280 nan 0.000 0.511 26 T N 0.432 115.112 114.554 0.209 0.000 2.701 26 T HA -0.162 4.188 4.350 0.000 0.000 0.263 26 T C 2.416 177.269 174.700 0.257 0.000 1.040 26 T CA 1.028 63.263 62.100 0.225 0.000 1.147 26 T CB -0.559 68.386 68.868 0.128 0.000 0.865 26 T HN 0.457 nan 8.240 nan 0.000 0.426 27 A N 1.617 124.540 122.820 0.173 0.000 1.883 27 A HA -0.049 4.271 4.320 0.000 0.000 0.217 27 A C 2.386 180.095 177.584 0.208 0.000 1.186 27 A CA 1.427 53.551 52.037 0.144 0.000 0.624 27 A CB -1.111 17.951 19.000 0.104 0.000 0.822 27 A HN 0.467 nan 8.150 nan 0.000 0.444 28 L N -0.823 120.523 121.223 0.206 0.000 2.013 28 L HA -0.280 4.060 4.340 0.000 0.000 0.212 28 L C 3.146 180.162 176.870 0.243 0.000 1.073 28 L CA 1.263 56.226 54.840 0.206 0.000 0.753 28 L CB -0.652 41.521 42.059 0.191 0.000 0.890 28 L HN 0.476 nan 8.230 nan 0.000 0.432 29 A N -0.281 122.700 122.820 0.270 0.000 1.892 29 A HA -0.253 4.067 4.320 0.000 0.000 0.218 29 A C 2.010 179.746 177.584 0.252 0.000 1.188 29 A CA 1.874 54.054 52.037 0.239 0.000 0.631 29 A CB -0.872 18.251 19.000 0.205 0.000 0.822 29 A HN 0.356 nan 8.150 nan 0.000 0.447 30 F N -0.140 119.909 119.950 0.164 0.000 2.558 30 F HA -0.029 4.498 4.527 0.000 0.000 0.298 30 F C 2.724 178.688 175.800 0.273 0.000 1.119 30 F CA 0.879 59.000 58.000 0.202 0.000 1.451 30 F CB -0.271 38.786 39.000 0.094 0.000 1.091 30 F HN 0.276 nan 8.300 nan 0.000 0.563 31 S N 1.093 116.995 115.700 0.336 0.000 2.380 31 S HA -0.207 4.263 4.470 0.000 0.000 0.229 31 S C -0.437 174.235 174.600 0.120 0.000 1.050 31 S CA 2.100 60.416 58.200 0.194 0.000 1.100 31 S CB -1.227 62.053 63.200 0.133 0.000 0.984 31 S HN 0.130 nan 8.310 nan 0.000 0.434 32 P HA 0.056 nan 4.420 nan 0.000 0.233 32 P C 0.154 177.246 177.300 -0.347 0.000 1.167 32 P CA 0.867 63.824 63.100 -0.239 0.000 0.770 32 P CB -0.202 31.227 31.700 -0.452 0.000 0.837 33 Y N -1.265 119.055 120.300 0.032 0.000 2.478 33 Y HA 0.131 4.681 4.550 0.000 0.000 0.261 33 Y C 1.380 177.318 175.900 0.063 0.000 1.127 33 Y CA -0.264 57.850 58.100 0.024 0.000 1.288 33 Y CB 0.150 38.599 38.460 -0.018 0.000 1.084 33 Y HN -0.195 nan 8.280 nan 0.000 0.530 34 V N -3.181 116.865 119.914 0.220 0.000 3.156 34 V HA 0.333 4.453 4.120 0.000 0.000 0.310 34 V C 0.585 176.749 176.094 0.117 0.000 1.234 34 V CA -1.018 61.398 62.300 0.193 0.000 1.065 34 V CB 1.767 33.757 31.823 0.278 0.000 1.088 34 V HN -0.040 nan 8.190 nan 0.000 0.451 35 Q N -0.085 119.778 119.800 0.104 0.000 2.062 35 Q HA 0.154 4.494 4.340 0.000 0.000 0.196 35 Q C 0.546 176.579 176.000 0.055 0.000 0.967 35 Q CA 1.647 57.488 55.803 0.063 0.000 0.832 35 Q CB 0.403 29.174 28.738 0.055 0.000 0.899 35 Q HN 0.844 nan 8.270 nan 0.000 0.442 36 E N -1.368 118.873 120.200 0.069 0.000 2.390 36 E HA 0.388 4.738 4.350 0.000 0.000 0.277 36 E C -2.021 174.608 176.600 0.048 0.000 0.939 36 E CA -0.775 55.652 56.400 0.045 0.000 0.769 36 E CB 2.336 32.061 29.700 0.041 0.000 1.251 36 E HN 0.186 nan 8.360 nan 0.000 0.450 37 C N 3.191 122.486 119.300 -0.009 0.000 2.535 37 C HA 0.611 5.071 4.460 0.000 0.000 0.319 37 C C -0.735 174.167 174.990 -0.148 0.000 1.171 37 C CA -0.606 58.373 59.018 -0.064 0.000 1.394 37 C CB 0.177 27.878 27.740 -0.066 0.000 1.990 37 C HN 0.574 nan 8.230 nan 0.000 0.466 38 I N 2.294 122.766 120.570 -0.164 0.000 2.474 38 I HA 0.667 4.837 4.170 0.000 0.000 0.294 38 I C 0.546 176.555 176.117 -0.179 0.000 1.005 38 I CA 0.106 61.300 61.300 -0.178 0.000 1.113 38 I CB 1.692 39.613 38.000 -0.133 0.000 1.289 38 I HN 0.802 nan 8.210 nan 0.000 0.436 39 G N 5.131 113.903 108.800 -0.046 0.000 2.644 39 G HA2 0.549 4.509 3.960 0.000 0.000 0.300 39 G HA3 0.549 4.509 3.960 0.000 0.000 0.300 39 G C -0.972 174.104 174.900 0.295 0.000 1.395 39 G CA -0.542 44.676 45.100 0.196 0.000 0.964 39 G HN 0.517 nan 8.290 nan 0.000 0.511 40 V N 0.908 120.932 119.914 0.184 0.000 2.481 40 V HA 0.742 4.862 4.120 0.000 0.000 0.286 40 V C -0.894 175.270 176.094 0.118 0.000 1.042 40 V CA -0.745 61.661 62.300 0.177 0.000 0.928 40 V CB 1.715 33.648 31.823 0.183 0.000 0.986 40 V HN 0.605 nan 8.190 nan 0.000 0.462 41 D N 3.240 123.689 120.400 0.083 0.000 2.645 41 D HA 0.612 5.252 4.640 0.000 0.000 0.228 41 D C 0.586 176.898 176.300 0.020 0.000 1.148 41 D CA 0.006 54.029 54.000 0.039 0.000 0.860 41 D CB 2.798 43.591 40.800 -0.011 0.000 1.548 41 D HN 0.714 nan 8.370 nan 0.000 0.460 42 A N 1.643 124.471 122.820 0.013 0.000 1.968 42 A HA 0.020 4.340 4.320 0.000 0.000 0.217 42 A C 1.135 178.716 177.584 -0.006 0.000 1.169 42 A CA 1.332 53.370 52.037 0.001 0.000 0.638 42 A CB -0.348 18.658 19.000 0.009 0.000 0.812 42 A HN 0.538 nan 8.150 nan 0.000 0.446 43 T N -2.610 111.935 114.554 -0.015 0.000 2.749 43 T HA 0.348 4.698 4.350 0.000 0.000 0.287 43 T C 0.721 175.409 174.700 -0.020 0.000 0.970 43 T CA -0.337 61.752 62.100 -0.020 0.000 0.980 43 T CB 1.566 70.416 68.868 -0.030 0.000 0.924 43 T HN 0.302 nan 8.240 nan 0.000 0.456 44 K N 2.732 123.125 120.400 -0.012 0.000 2.020 44 K HA -0.147 4.173 4.320 0.000 0.000 0.212 44 K C 1.016 177.607 176.600 -0.014 0.000 1.050 44 K CA 1.490 57.773 56.287 -0.006 0.000 0.929 44 K CB -0.368 32.132 32.500 -0.001 0.000 0.714 44 K HN 0.916 nan 8.250 nan 0.000 0.443 48 E N 1.231 121.414 120.200 -0.029 0.000 2.046 48 E HA -0.044 4.306 4.350 0.000 0.000 0.190 48 E C 2.245 178.841 176.600 -0.007 0.000 0.982 48 E CA 1.599 58.001 56.400 0.004 0.000 0.800 48 E CB -0.203 29.504 29.700 0.012 0.000 0.756 48 E HN 0.466 nan 8.360 nan 0.000 0.449 49 V N 2.246 122.136 119.914 -0.039 0.000 2.231 49 V HA -0.317 3.803 4.120 0.000 0.000 0.248 49 V C 2.536 178.618 176.094 -0.020 0.000 1.054 49 V CA 2.319 64.611 62.300 -0.013 0.000 1.015 49 V CB -1.058 30.746 31.823 -0.031 0.000 0.638 49 V HN 0.292 nan 8.190 nan 0.000 0.444 50 A N -0.999 121.676 122.820 -0.241 0.000 1.933 50 A HA -0.214 4.106 4.320 0.000 0.000 0.218 50 A C 2.468 180.029 177.584 -0.038 0.000 1.175 50 A CA 2.280 54.030 52.037 -0.477 0.000 0.628 50 A CB -0.638 17.423 19.000 -1.565 0.000 0.814 50 A HN 0.507 nan 8.150 nan 0.000 0.444 51 S N -0.240 115.516 115.700 0.093 0.000 2.355 51 S HA -0.136 4.334 4.470 0.000 0.000 0.222 51 S C 2.449 177.184 174.600 0.226 0.000 1.031 51 S CA 1.592 59.979 58.200 0.312 0.000 0.993 51 S CB -0.347 63.000 63.200 0.245 0.000 0.859 51 S HN 0.893 nan 8.310 nan 0.000 0.453 52 S N 1.013 116.807 115.700 0.155 0.000 2.382 52 S HA -0.093 4.377 4.470 0.000 0.000 0.228 52 S C 1.694 176.395 174.600 0.168 0.000 1.027 52 S CA 0.848 59.125 58.200 0.128 0.000 0.991 52 S CB -0.803 62.444 63.200 0.078 0.000 0.823 52 S HN 0.507 nan 8.310 nan 0.000 0.469 53 F N 2.376 122.355 119.950 0.048 0.000 2.120 53 F HA -0.094 4.433 4.527 0.000 0.000 0.300 53 F C 2.667 178.531 175.800 0.107 0.000 1.095 53 F CA 1.267 59.305 58.000 0.062 0.000 1.249 53 F CB -0.606 38.406 39.000 0.021 0.000 0.995 53 F HN 0.368 nan 8.300 nan 0.000 0.480 54 A N -0.364 122.736 122.820 0.466 0.000 1.877 54 A HA -0.303 4.017 4.320 0.000 0.000 0.216 54 A C 1.977 179.690 177.584 0.216 0.000 1.186 54 A CA 1.869 54.112 52.037 0.343 0.000 0.620 54 A CB -1.067 18.121 19.000 0.314 0.000 0.822 54 A HN 0.538 nan 8.150 nan 0.000 0.443 55 Q N 0.409 120.312 119.800 0.172 0.000 2.045 55 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 55 Q C 1.988 178.036 176.000 0.081 0.000 0.991 55 Q CA 2.625 58.492 55.803 0.106 0.000 0.851 55 Q CB -0.346 28.443 28.738 0.086 0.000 0.911 55 Q HN 0.863 nan 8.270 nan 0.000 0.418 56 E N -0.359 119.880 120.200 0.066 0.000 2.072 56 E HA -0.173 4.177 4.350 0.000 0.000 0.191 56 E C 1.458 178.079 176.600 0.036 0.000 0.985 56 E CA 1.002 57.410 56.400 0.013 0.000 0.801 56 E CB -0.290 29.370 29.700 -0.067 0.000 0.750 56 E HN 0.186 nan 8.360 nan 0.000 0.452 57 K N 0.369 120.830 120.400 0.101 0.000 2.555 57 K HA 0.010 4.330 4.320 0.000 0.000 0.193 57 K C 1.094 177.763 176.600 0.115 0.000 1.032 57 K CA 0.648 57.020 56.287 0.141 0.000 1.004 57 K CB 0.181 32.846 32.500 0.275 0.000 0.804 57 K HN 0.482 nan 8.250 nan 0.000 0.496 58 G N 1.510 110.366 108.800 0.093 0.000 2.189 58 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 58 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 58 G C 0.383 175.322 174.900 0.065 0.000 0.975 58 G CA 0.542 45.682 45.100 0.068 0.000 0.644 58 G HN 0.247 nan 8.290 nan 0.000 0.537 59 V N -1.869 118.096 119.914 0.084 0.000 2.555 59 V HA 0.629 4.749 4.120 0.000 0.000 0.286 59 V C 0.766 176.890 176.094 0.050 0.000 1.044 59 V CA -0.185 62.155 62.300 0.066 0.000 1.026 59 V CB 1.595 33.467 31.823 0.080 0.000 0.981 59 V HN 0.218 nan 8.190 nan 0.000 0.480 60 E N 3.469 123.688 120.200 0.032 0.000 2.585 60 E HA 0.113 4.463 4.350 0.000 0.000 0.206 60 E C 0.173 176.780 176.600 0.011 0.000 1.007 60 E CA 0.092 56.506 56.400 0.023 0.000 1.028 60 E CB 0.236 29.948 29.700 0.021 0.000 1.087 60 E HN 0.991 nan 8.360 nan 0.000 0.455 61 N N 0.022 118.726 118.700 0.006 0.000 2.307 61 N HA 0.003 4.743 4.740 0.000 0.000 0.248 61 N C -0.461 175.033 175.510 -0.027 0.000 1.322 61 N CA -0.211 52.838 53.050 -0.001 0.000 0.861 61 N CB 0.652 39.147 38.487 0.014 0.000 1.303 61 N HN -0.025 nan 8.380 nan 0.000 0.498 62 V N -0.771 119.101 119.914 -0.069 0.000 2.623 62 V HA 0.665 4.785 4.120 0.000 0.000 0.304 62 V C -1.407 174.495 176.094 -0.320 0.000 1.054 62 V CA -0.629 61.559 62.300 -0.187 0.000 0.882 62 V CB 1.950 33.670 31.823 -0.172 0.000 1.002 62 V HN 0.123 nan 8.190 nan 0.000 0.424 63 R N 4.841 125.093 120.500 -0.414 0.000 2.686 63 R HA 0.668 5.008 4.340 0.000 0.000 0.286 63 R C -1.534 174.457 176.300 -0.515 0.000 0.969 63 R CA -0.442 55.453 56.100 -0.341 0.000 0.898 63 R CB 2.538 32.776 30.300 -0.104 0.000 1.183 63 R HN 0.742 nan 8.270 nan 0.000 0.456 64 F N 1.100 121.082 119.950 0.054 0.000 2.541 64 F HA 0.434 4.961 4.527 -0.000 0.000 0.331 64 F C 0.393 176.231 175.800 0.064 0.000 1.057 64 F CA -0.510 57.520 58.000 0.050 0.000 0.975 64 F CB 1.884 40.901 39.000 0.029 0.000 1.246 64 F HN 0.376 nan 8.300 nan 0.000 0.484 65 Q N 0.476 120.454 119.800 0.297 0.000 2.578 65 Q HA 0.294 4.634 4.340 0.000 0.000 0.284 65 Q C -1.851 174.226 176.000 0.128 0.000 0.960 65 Q CA -1.202 54.706 55.803 0.175 0.000 0.809 65 Q CB 2.088 30.912 28.738 0.144 0.000 1.462 65 Q HN 0.683 nan 8.270 nan 0.000 0.392 66 Q N -0.176 119.667 119.800 0.071 0.000 2.354 66 Q HA 0.622 4.962 4.340 0.000 0.000 0.244 66 Q C -0.508 175.505 176.000 0.021 0.000 0.969 66 Q CA 0.748 56.573 55.803 0.038 0.000 0.885 66 Q CB 1.033 29.780 28.738 0.016 0.000 1.241 66 Q HN 0.873 nan 8.270 nan 0.000 0.461 67 G N 0.546 109.351 108.800 0.007 0.000 2.320 67 G HA2 0.220 4.180 3.960 0.000 0.000 0.297 67 G HA3 0.220 4.180 3.960 0.000 0.000 0.297 67 G C -1.279 173.601 174.900 -0.033 0.000 1.344 67 G CA -0.220 44.867 45.100 -0.022 0.000 0.851 67 G HN 0.664 nan 8.290 nan 0.000 0.567 68 T N -2.275 112.238 114.554 -0.069 0.000 2.887 68 T HA 0.719 5.070 4.350 0.000 0.000 0.288 68 T C 1.393 175.979 174.700 -0.190 0.000 1.021 68 T CA 0.711 62.736 62.100 -0.125 0.000 1.000 68 T CB 1.833 70.634 68.868 -0.112 0.000 1.034 68 T HN 1.924 nan 8.240 nan 0.000 0.467 69 A N 1.346 123.937 122.820 -0.382 0.000 1.933 69 A HA 0.005 4.325 4.320 0.000 0.000 0.218 69 A C 1.960 179.361 177.584 -0.305 0.000 1.175 69 A CA 1.498 53.266 52.037 -0.449 0.000 0.628 69 A CB -1.014 17.349 19.000 -1.061 0.000 0.814 69 A HN 0.930 nan 8.150 nan 0.000 0.444 70 E N -0.380 119.646 120.200 -0.291 0.000 2.273 70 E HA -0.066 4.284 4.350 0.000 0.000 0.198 70 E C 0.641 177.176 176.600 -0.108 0.000 1.002 70 E CA 1.194 57.498 56.400 -0.160 0.000 0.828 70 E CB -0.020 29.607 29.700 -0.122 0.000 0.747 70 E HN 0.356 nan 8.360 nan 0.000 0.491 71 S N -0.175 115.460 115.700 -0.108 0.000 2.708 71 S HA 0.241 4.711 4.470 0.000 0.000 0.141 71 S C -0.832 173.720 174.600 -0.081 0.000 1.349 71 S CA -0.574 57.578 58.200 -0.080 0.000 1.206 71 S CB -0.393 62.763 63.200 -0.074 0.000 1.603 71 S HN 0.046 nan 8.310 nan 0.000 0.415 72 L N 3.631 124.823 121.223 -0.052 0.000 2.416 72 L HA 0.343 4.683 4.340 0.000 0.000 0.272 72 L C -1.000 175.794 176.870 -0.126 0.000 1.161 72 L CA -1.341 53.484 54.840 -0.025 0.000 0.845 72 L CB 0.458 42.609 42.059 0.154 0.000 1.119 72 L HN 0.361 nan 8.230 nan 0.000 0.464 73 P HA -0.044 nan 4.420 nan 0.000 0.236 73 P C 0.117 177.216 177.300 -0.336 0.000 1.177 73 P CA 0.509 63.371 63.100 -0.397 0.000 0.773 73 P CB 0.150 31.537 31.700 -0.522 0.000 0.878 74 F N 1.926 121.911 119.950 0.059 0.000 2.450 74 F HA 0.288 4.816 4.527 0.000 0.000 0.339 74 F C -1.425 174.401 175.800 0.044 0.000 1.146 74 F CA -2.503 55.553 58.000 0.092 0.000 1.267 74 F CB -1.213 37.955 39.000 0.280 0.000 1.178 74 F HN -0.152 nan 8.300 nan 0.000 0.585 75 P HA 0.077 nan 4.420 nan 0.000 0.274 75 P C -0.909 176.432 177.300 0.068 0.000 1.260 75 P CA -0.425 62.717 63.100 0.069 0.000 0.793 75 P CB 0.467 32.181 31.700 0.024 0.000 1.048 76 D N -0.110 120.307 120.400 0.029 0.000 2.419 76 D HA 0.020 4.660 4.640 0.000 0.000 0.236 76 D C -0.086 176.217 176.300 0.005 0.000 1.165 76 D CA 0.744 54.755 54.000 0.018 0.000 0.882 76 D CB -0.604 40.198 40.800 0.003 0.000 1.201 76 D HN 0.364 nan 8.370 nan 0.000 0.443 77 D N -0.380 120.023 120.400 0.004 0.000 2.692 77 D HA -0.167 4.473 4.640 0.000 0.000 0.233 77 D C -0.039 176.234 176.300 -0.046 0.000 1.172 77 D CA 1.155 55.147 54.000 -0.014 0.000 0.636 77 D CB -1.133 39.656 40.800 -0.019 0.000 1.028 77 D HN 0.277 nan 8.370 nan 0.000 0.419 78 S N -1.489 114.174 115.700 -0.063 0.000 2.749 78 S HA 0.424 4.894 4.470 0.000 0.000 0.246 78 S C -0.041 174.246 174.600 -0.522 0.000 1.023 78 S CA -0.680 57.369 58.200 -0.252 0.000 1.012 78 S CB 0.424 63.450 63.200 -0.290 0.000 0.942 78 S HN 0.134 nan 8.310 nan 0.000 0.531 79 F N 1.335 121.229 119.950 -0.094 0.000 2.581 79 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 79 F C 0.308 176.019 175.800 -0.149 0.000 1.113 79 F CA -1.078 56.842 58.000 -0.132 0.000 0.935 79 F CB 1.838 40.735 39.000 -0.171 0.000 1.232 79 F HN -0.079 nan 8.300 nan 0.000 0.445 80 D N 2.290 122.695 120.400 0.009 0.000 2.289 80 D HA 0.166 4.806 4.640 0.000 0.000 0.207 80 D C 0.224 176.428 176.300 -0.160 0.000 0.966 80 D CA 1.416 55.289 54.000 -0.212 0.000 0.868 80 D CB 1.086 41.509 40.800 -0.629 0.000 0.943 80 D HN 0.223 nan 8.370 nan 0.000 0.514 81 I N 1.036 121.567 120.570 -0.065 0.000 2.610 81 I HA 0.269 4.439 4.170 0.000 0.000 0.289 81 I C -1.040 174.982 176.117 -0.158 0.000 1.163 81 I CA -0.541 60.700 61.300 -0.099 0.000 1.044 81 I CB 2.842 40.768 38.000 -0.124 0.000 1.251 81 I HN -0.319 nan 8.210 nan 0.000 0.424 82 I N 5.019 125.534 120.570 -0.091 0.000 2.389 82 I HA 0.359 4.529 4.170 0.000 0.000 0.288 82 I C 0.306 176.419 176.117 -0.006 0.000 0.999 82 I CA -0.448 60.795 61.300 -0.096 0.000 1.129 82 I CB 2.112 40.099 38.000 -0.022 0.000 1.288 82 I HN 0.569 nan 8.210 nan 0.000 0.444 83 T N 1.765 116.220 114.554 -0.165 0.000 2.927 83 T HA 0.611 4.961 4.350 0.000 0.000 0.281 83 T C -0.540 174.151 174.700 -0.016 0.000 0.998 83 T CA -0.751 61.250 62.100 -0.165 0.000 1.019 83 T CB 1.955 70.644 68.868 -0.300 0.000 1.061 83 T HN 0.719 nan 8.240 nan 0.000 0.518 84 C N 2.295 121.563 119.300 -0.054 0.000 2.924 84 C HA 0.683 5.143 4.460 0.000 0.000 0.400 84 C C -0.917 174.006 174.990 -0.111 0.000 1.032 84 C CA -0.611 58.417 59.018 0.018 0.000 1.236 84 C CB 0.132 27.995 27.740 0.205 0.000 1.660 84 C HN 1.195 nan 8.230 nan 0.000 0.510 85 R N 4.697 125.148 120.500 -0.082 0.000 2.473 85 R HA 0.504 4.844 4.340 0.000 0.000 0.303 85 R C -0.825 175.428 176.300 -0.079 0.000 1.002 85 R CA -0.320 55.669 56.100 -0.185 0.000 0.884 85 R CB 0.453 30.685 30.300 -0.113 0.000 1.173 85 R HN 0.820 nan 8.270 nan 0.000 0.464 86 Y N 1.374 121.691 120.300 0.029 0.000 3.389 86 Y HA -0.335 4.215 4.550 0.000 0.000 0.213 86 Y C 0.370 176.258 175.900 -0.020 0.000 1.272 86 Y CA 0.964 59.141 58.100 0.128 0.000 1.444 86 Y CB -1.962 36.633 38.460 0.226 0.000 1.445 86 Y HN 0.734 nan 8.280 nan 0.000 0.583 87 A N -1.353 121.398 122.820 -0.116 0.000 2.027 87 A HA 0.605 4.925 4.320 0.000 0.000 0.196 87 A C 1.946 179.024 177.584 -0.843 0.000 1.573 87 A CA 0.508 52.373 52.037 -0.286 0.000 1.097 87 A CB -0.523 18.425 19.000 -0.086 0.000 1.196 87 A HN 0.675 nan 8.150 nan 0.000 0.462 88 A N 0.939 123.288 122.820 -0.784 0.000 1.940 88 A HA -0.229 4.091 4.320 0.000 0.000 0.219 88 A C 1.876 179.134 177.584 -0.544 0.000 1.176 88 A CA 1.754 53.264 52.037 -0.879 0.000 0.631 88 A CB -1.155 17.852 19.000 0.012 0.000 0.814 88 A HN 0.855 nan 8.150 nan 0.000 0.446 89 H N -2.805 116.057 119.070 -0.346 0.000 2.556 89 H HA 0.037 4.593 4.556 0.000 0.000 0.268 89 H C 0.882 175.879 175.328 -0.551 0.000 0.996 89 H CA 1.124 56.932 56.048 -0.400 0.000 1.157 89 H CB -0.382 29.132 29.762 -0.414 0.000 1.355 89 H HN 0.672 nan 8.280 nan 0.000 0.597 90 H N -0.128 118.669 119.070 -0.455 0.000 2.622 90 H HA 0.105 4.661 4.556 0.000 0.000 0.269 90 H C -0.079 175.281 175.328 0.053 0.000 0.977 90 H CA -0.345 55.590 56.048 -0.189 0.000 1.179 90 H CB 0.249 29.910 29.762 -0.168 0.000 1.458 90 H HN 0.129 nan 8.280 nan 0.000 0.531 91 F N 2.006 121.983 119.950 0.045 0.000 2.471 91 F HA -0.005 4.522 4.527 0.000 0.000 0.353 91 F C 2.015 177.829 175.800 0.023 0.000 1.113 91 F CA -0.461 57.567 58.000 0.047 0.000 1.262 91 F CB 0.998 40.037 39.000 0.066 0.000 1.146 91 F HN 0.006 nan 8.300 nan 0.000 0.578 92 S N -0.292 115.536 115.700 0.213 0.000 2.387 92 S HA -0.096 4.374 4.470 0.000 0.000 0.226 92 S C 0.531 175.183 174.600 0.088 0.000 1.026 92 S CA 1.082 59.348 58.200 0.109 0.000 0.972 92 S CB -0.082 63.156 63.200 0.064 0.000 0.814 92 S HN 0.610 nan 8.310 nan 0.000 0.477 93 D N 0.828 121.282 120.400 0.091 0.000 2.513 93 D HA 0.368 5.008 4.640 0.000 0.000 0.295 93 D C 0.938 177.296 176.300 0.096 0.000 1.202 93 D CA -0.387 53.649 54.000 0.060 0.000 0.849 93 D CB 0.919 41.731 40.800 0.020 0.000 1.116 93 D HN 0.042 nan 8.370 nan 0.000 0.502 94 V N 2.769 122.769 119.914 0.144 0.000 2.317 94 V HA -0.306 3.814 4.120 0.000 0.000 0.251 94 V C 2.599 178.779 176.094 0.144 0.000 1.065 94 V CA 1.593 64.024 62.300 0.218 0.000 1.049 94 V CB -0.443 31.424 31.823 0.072 0.000 0.651 94 V HN 0.482 nan 8.190 nan 0.000 0.450 95 R N 0.280 120.812 120.500 0.054 0.000 2.094 95 R HA -0.254 4.086 4.340 0.000 0.000 0.239 95 R C 2.432 178.762 176.300 0.050 0.000 1.137 95 R CA 2.118 58.243 56.100 0.042 0.000 0.943 95 R CB -0.502 29.804 30.300 0.010 0.000 0.850 95 R HN 0.507 nan 8.270 nan 0.000 0.433 96 K N 0.453 120.870 120.400 0.029 0.000 2.103 96 K HA -0.040 4.280 4.320 0.000 0.000 0.204 96 K C 2.121 178.716 176.600 -0.008 0.000 1.052 96 K CA 1.040 57.329 56.287 0.003 0.000 0.945 96 K CB -0.082 32.408 32.500 -0.016 0.000 0.722 96 K HN 0.153 nan 8.250 nan 0.000 0.443 97 A N 0.617 123.442 122.820 0.007 0.000 1.927 97 A HA -0.179 4.142 4.320 0.000 0.000 0.220 97 A C 2.163 179.747 177.584 0.000 0.000 1.185 97 A CA 2.059 54.085 52.037 -0.019 0.000 0.639 97 A CB -0.783 18.272 19.000 0.092 0.000 0.820 97 A HN 0.184 nan 8.150 nan 0.000 0.451 98 V N -0.517 119.445 119.914 0.080 0.000 2.548 98 V HA -0.169 3.951 4.120 0.000 0.000 0.249 98 V C 2.538 178.598 176.094 -0.056 0.000 1.055 98 V CA 1.933 64.253 62.300 0.033 0.000 1.065 98 V CB -0.811 31.145 31.823 0.222 0.000 0.681 98 V HN 0.619 nan 8.190 nan 0.000 0.462 99 R N -0.072 120.413 120.500 -0.024 0.000 2.075 99 R HA -0.139 4.201 4.340 0.000 0.000 0.232 99 R C 2.350 178.611 176.300 -0.065 0.000 1.126 99 R CA 1.334 57.413 56.100 -0.037 0.000 0.963 99 R CB -0.013 30.276 30.300 -0.018 0.000 0.858 99 R HN 0.445 nan 8.270 nan 0.000 0.435 100 E N 0.001 120.157 120.200 -0.074 0.000 2.072 100 E HA -0.110 4.240 4.350 0.000 0.000 0.190 100 E C 2.067 178.598 176.600 -0.115 0.000 0.982 100 E CA 0.828 57.183 56.400 -0.075 0.000 0.803 100 E CB -0.230 29.427 29.700 -0.072 0.000 0.755 100 E HN 0.133 nan 8.360 nan 0.000 0.453 101 V N 1.690 121.480 119.914 -0.207 0.000 2.255 101 V HA -0.293 3.827 4.120 0.000 0.000 0.247 101 V C 2.443 178.364 176.094 -0.288 0.000 1.051 101 V CA 2.040 64.129 62.300 -0.352 0.000 1.018 101 V CB -0.818 30.561 31.823 -0.740 0.000 0.641 101 V HN 0.274 nan 8.190 nan 0.000 0.445 102 A N -0.362 122.302 122.820 -0.260 0.000 1.940 102 A HA -0.289 4.031 4.320 0.000 0.000 0.219 102 A C 2.359 179.883 177.584 -0.101 0.000 1.176 102 A CA 2.224 54.153 52.037 -0.180 0.000 0.631 102 A CB -0.598 18.316 19.000 -0.143 0.000 0.814 102 A HN 0.540 nan 8.150 nan 0.000 0.446 103 R N -0.121 120.333 120.500 -0.076 0.000 2.070 103 R HA -0.123 4.217 4.340 0.000 0.000 0.233 103 R C 2.115 178.411 176.300 -0.007 0.000 1.137 103 R CA 2.234 58.313 56.100 -0.034 0.000 0.945 103 R CB -0.479 29.808 30.300 -0.021 0.000 0.845 103 R HN 0.544 nan 8.270 nan 0.000 0.430 104 V N -0.130 119.792 119.914 0.014 0.000 2.871 104 V HA 0.079 4.199 4.120 0.000 0.000 0.256 104 V C 0.891 177.043 176.094 0.098 0.000 1.082 104 V CA 0.244 62.602 62.300 0.096 0.000 1.105 104 V CB -0.464 31.484 31.823 0.208 0.000 0.713 104 V HN 0.097 nan 8.190 nan 0.000 0.473 105 L N 2.333 123.568 121.223 0.020 0.000 2.578 105 L HA 0.120 4.460 4.340 0.000 0.000 0.279 105 L C 0.881 177.751 176.870 -0.000 0.000 1.227 105 L CA 0.653 55.496 54.840 0.005 0.000 0.900 105 L CB -0.274 41.748 42.059 -0.061 0.000 1.144 105 L HN 0.374 nan 8.230 nan 0.000 0.496 106 K N 3.443 123.841 120.400 -0.003 0.000 2.397 106 K HA 0.019 4.339 4.320 0.000 0.000 0.265 106 K C 0.146 176.733 176.600 -0.022 0.000 0.982 106 K CA -0.490 55.783 56.287 -0.022 0.000 0.931 106 K CB 0.263 32.740 32.500 -0.038 0.000 0.943 106 K HN 0.527 nan 8.250 nan 0.000 0.501 107 Q N 1.983 121.774 119.800 -0.016 0.000 2.333 107 Q HA -0.126 4.214 4.340 0.000 0.000 0.299 107 Q C -0.149 175.845 176.000 -0.009 0.000 1.067 107 Q CA 1.080 56.877 55.803 -0.011 0.000 0.943 107 Q CB 0.306 29.041 28.738 -0.004 0.000 1.233 107 Q HN 0.669 nan 8.270 nan 0.000 0.401 108 D N 0.264 120.661 120.400 -0.004 0.000 3.059 108 D HA -0.198 4.442 4.640 0.000 0.000 0.222 108 D C 0.534 176.829 176.300 -0.009 0.000 1.185 108 D CA 1.190 55.191 54.000 0.002 0.000 0.904 108 D CB -1.370 39.437 40.800 0.012 0.000 1.122 108 D HN 0.694 nan 8.370 nan 0.000 0.410 109 G N -0.051 108.733 108.800 -0.026 0.000 2.636 109 G HA2 0.360 4.320 3.960 0.000 0.000 0.246 109 G HA3 0.360 4.320 3.960 0.000 0.000 0.246 109 G C 0.257 175.146 174.900 -0.018 0.000 1.216 109 G CA -0.547 44.525 45.100 -0.047 0.000 0.854 109 G HN 0.131 nan 8.290 nan 0.000 0.572 110 R N -0.546 119.946 120.500 -0.014 0.000 2.540 110 R HA 0.430 4.770 4.340 0.000 0.000 0.287 110 R C -1.262 175.083 176.300 0.076 0.000 0.980 110 R CA -0.683 55.431 56.100 0.024 0.000 0.966 110 R CB 1.877 32.187 30.300 0.017 0.000 1.106 110 R HN 0.387 nan 8.270 nan 0.000 0.480 111 F N 3.504 123.393 119.950 -0.102 0.000 2.426 111 F HA 0.434 4.961 4.527 0.000 0.000 0.348 111 F C -1.310 174.441 175.800 -0.081 0.000 1.124 111 F CA -1.438 56.490 58.000 -0.121 0.000 1.008 111 F CB 0.761 39.654 39.000 -0.178 0.000 1.139 111 F HN 0.285 nan 8.300 nan 0.000 0.452 112 L N 7.575 128.618 121.223 -0.300 0.000 2.305 112 L HA 0.500 4.841 4.340 0.000 0.000 0.284 112 L C -1.302 175.196 176.870 -0.621 0.000 1.013 112 L CA -0.987 53.628 54.840 -0.375 0.000 0.819 112 L CB 1.660 43.630 42.059 -0.148 0.000 1.227 112 L HN 0.542 nan 8.230 nan 0.000 0.417 113 L N 5.376 126.183 121.223 -0.693 0.000 2.372 113 L HA 0.656 4.996 4.340 0.000 0.000 0.274 113 L C -1.066 175.513 176.870 -0.486 0.000 0.988 113 L CA -0.366 54.044 54.840 -0.716 0.000 0.833 113 L CB 1.891 43.357 42.059 -0.987 0.000 1.236 113 L HN 0.246 nan 8.230 nan 0.000 0.410 114 V N 4.975 124.645 119.914 -0.408 0.000 2.487 114 V HA 0.737 4.857 4.120 0.000 0.000 0.298 114 V C -0.791 174.994 176.094 -0.516 0.000 1.028 114 V CA -0.297 61.760 62.300 -0.405 0.000 0.860 114 V CB 1.629 33.245 31.823 -0.346 0.000 0.991 114 V HN 0.862 nan 8.190 nan 0.000 0.427 115 D N 1.338 121.520 120.400 -0.364 0.000 2.692 115 D HA 0.357 4.997 4.640 0.000 0.000 0.290 115 D C -1.129 175.249 176.300 0.130 0.000 1.281 115 D CA -0.536 53.396 54.000 -0.113 0.000 0.804 115 D CB 1.757 42.543 40.800 -0.024 0.000 1.331 115 D HN 0.762 nan 8.370 nan 0.000 0.432 116 H N -0.828 118.421 119.070 0.299 0.000 2.467 116 H HA 0.637 5.193 4.556 0.000 0.000 0.331 116 H C -0.651 174.772 175.328 0.160 0.000 1.120 116 H CA -0.640 55.479 56.048 0.118 0.000 1.270 116 H CB 0.787 30.561 29.762 0.020 0.000 1.466 116 H HN 0.357 nan 8.280 nan 0.000 0.504 117 Y N 0.286 120.701 120.300 0.191 0.000 2.562 117 Y HA 0.786 5.336 4.550 0.000 0.000 0.343 117 Y C -0.507 175.517 175.900 0.207 0.000 1.025 117 Y CA -1.875 56.344 58.100 0.199 0.000 1.082 117 Y CB 0.947 39.525 38.460 0.197 0.000 1.264 117 Y HN 0.929 nan 8.280 nan 0.000 0.478 118 A N 2.992 126.027 122.820 0.357 0.000 2.401 118 A HA 0.591 4.911 4.320 0.000 0.000 0.259 118 A C -2.604 175.185 177.584 0.343 0.000 1.103 118 A CA -1.752 50.451 52.037 0.276 0.000 0.789 118 A CB -0.466 18.664 19.000 0.217 0.000 1.035 118 A HN 0.622 nan 8.150 nan 0.000 0.491 119 P HA 0.052 nan 4.420 nan 0.000 0.269 119 P C 0.570 177.974 177.300 0.173 0.000 1.217 119 P CA -0.157 63.074 63.100 0.217 0.000 0.783 119 P CB 0.545 32.315 31.700 0.116 0.000 0.898 120 E N 0.160 120.436 120.200 0.127 0.000 2.150 120 E HA -0.124 4.226 4.350 0.000 0.000 0.193 120 E C 0.425 177.062 176.600 0.063 0.000 0.985 120 E CA 1.047 57.494 56.400 0.079 0.000 0.814 120 E CB -0.505 29.224 29.700 0.048 0.000 0.752 120 E HN 0.510 nan 8.360 nan 0.000 0.466 121 D N 1.542 121.977 120.400 0.059 0.000 2.382 121 D HA -0.029 4.611 4.640 0.000 0.000 0.259 121 D C -1.607 174.738 176.300 0.075 0.000 1.224 121 D CA -1.778 52.252 54.000 0.050 0.000 0.894 121 D CB 1.262 42.081 40.800 0.031 0.000 1.127 121 D HN -0.156 nan 8.370 nan 0.000 0.487 122 P HA -0.172 nan 4.420 nan 0.000 0.218 122 P C 1.551 178.910 177.300 0.097 0.000 1.146 122 P CA 0.554 63.697 63.100 0.072 0.000 0.820 122 P CB 0.350 32.079 31.700 0.048 0.000 0.778 123 V N -0.630 119.340 119.914 0.094 0.000 2.407 123 V HA -0.156 3.964 4.120 0.000 0.000 0.245 123 V C 2.562 178.777 176.094 0.203 0.000 1.041 123 V CA 1.390 63.763 62.300 0.121 0.000 1.040 123 V CB -1.091 30.780 31.823 0.081 0.000 0.671 123 V HN 0.025 nan 8.190 nan 0.000 0.455 124 L N 0.290 121.631 121.223 0.196 0.000 2.201 124 L HA -0.131 4.209 4.340 0.000 0.000 0.212 124 L C 2.408 179.530 176.870 0.421 0.000 1.105 124 L CA 1.546 56.589 54.840 0.339 0.000 0.775 124 L CB -0.619 41.552 42.059 0.187 0.000 0.913 124 L HN 0.413 nan 8.230 nan 0.000 0.440 125 D N 0.665 121.226 120.400 0.268 0.000 2.097 125 D HA -0.209 4.431 4.640 0.000 0.000 0.197 125 D C 1.894 178.315 176.300 0.201 0.000 0.984 125 D CA 1.426 55.563 54.000 0.228 0.000 0.826 125 D CB 0.169 41.063 40.800 0.156 0.000 0.973 125 D HN 0.350 nan 8.370 nan 0.000 0.460 126 E N -0.864 119.446 120.200 0.183 0.000 2.110 126 E HA -0.147 4.203 4.350 0.000 0.000 0.193 126 E C 2.009 178.721 176.600 0.187 0.000 0.988 126 E CA 0.660 57.148 56.400 0.147 0.000 0.804 126 E CB -0.309 29.463 29.700 0.121 0.000 0.745 126 E HN 0.333 nan 8.360 nan 0.000 0.458 127 F N 0.403 120.431 119.950 0.130 0.000 2.134 127 F HA -0.190 4.338 4.527 0.000 0.000 0.299 127 F C 2.154 177.985 175.800 0.053 0.000 1.097 127 F CA 1.054 59.145 58.000 0.151 0.000 1.264 127 F CB -0.114 38.946 39.000 0.100 0.000 1.001 127 F HN -0.131 nan 8.300 nan 0.000 0.479 128 V N 0.660 120.543 119.914 -0.052 0.000 2.446 128 V HA -0.183 3.937 4.120 0.000 0.000 0.244 128 V C 2.060 178.027 176.094 -0.212 0.000 1.039 128 V CA 1.954 64.064 62.300 -0.316 0.000 1.045 128 V CB -0.563 31.142 31.823 -0.196 0.000 0.681 128 V HN 0.365 nan 8.190 nan 0.000 0.459 129 N N -0.403 118.275 118.700 -0.037 0.000 2.364 129 N HA -0.199 4.541 4.740 0.000 0.000 0.183 129 N C 1.688 177.157 175.510 -0.068 0.000 1.022 129 N CA 1.672 54.732 53.050 0.016 0.000 0.883 129 N CB -0.222 38.350 38.487 0.142 0.000 0.965 129 N HN 0.666 nan 8.380 nan 0.000 0.438 130 H N 0.678 119.594 119.070 -0.258 0.000 2.399 130 H HA 0.079 4.635 4.556 0.000 0.000 0.300 130 H C 1.950 176.968 175.328 -0.516 0.000 1.048 130 H CA 0.449 56.281 56.048 -0.359 0.000 1.370 130 H CB -0.379 29.139 29.762 -0.406 0.000 1.428 130 H HN 0.050 nan 8.280 nan 0.000 0.534 131 L N 0.744 121.566 121.223 -0.667 0.000 2.021 131 L HA -0.217 4.123 4.340 0.000 0.000 0.215 131 L C 1.567 178.254 176.870 -0.305 0.000 1.074 131 L CA 2.068 56.554 54.840 -0.590 0.000 0.760 131 L CB -0.846 40.848 42.059 -0.608 0.000 0.889 131 L HN 0.272 nan 8.230 nan 0.000 0.433 132 N N -0.424 118.086 118.700 -0.315 0.000 2.250 132 N HA -0.132 4.608 4.740 0.000 0.000 0.181 132 N C 2.038 177.329 175.510 -0.364 0.000 1.017 132 N CA 1.199 54.064 53.050 -0.308 0.000 0.866 132 N CB -0.289 37.810 38.487 -0.647 0.000 0.985 132 N HN 0.413 nan 8.380 nan 0.000 0.429 133 R N 0.832 121.121 120.500 -0.352 0.000 2.120 133 R HA 0.058 4.398 4.340 0.000 0.000 0.234 133 R C 2.220 178.439 176.300 -0.136 0.000 1.123 133 R CA 0.535 56.578 56.100 -0.095 0.000 0.975 133 R CB -0.115 30.225 30.300 0.067 0.000 0.866 133 R HN 0.166 nan 8.270 nan 0.000 0.446 134 L N 0.056 121.109 121.223 -0.283 0.000 2.017 134 L HA -0.204 4.136 4.340 0.000 0.000 0.208 134 L C 2.859 179.598 176.870 -0.219 0.000 1.073 134 L CA 1.377 56.047 54.840 -0.284 0.000 0.745 134 L CB -0.423 41.370 42.059 -0.443 0.000 0.894 134 L HN 0.203 nan 8.230 nan 0.000 0.432 135 R N -0.151 120.193 120.500 -0.261 0.000 2.075 135 R HA -0.140 4.200 4.340 0.000 0.000 0.232 135 R C 0.060 176.185 176.300 -0.292 0.000 1.126 135 R CA 1.435 57.298 56.100 -0.395 0.000 0.963 135 R CB -0.001 29.829 30.300 -0.783 0.000 0.858 135 R HN 0.213 nan 8.270 nan 0.000 0.435 136 D N -0.259 120.041 120.400 -0.168 0.000 2.421 136 D HA 0.177 4.817 4.640 0.000 0.000 0.254 136 D C -1.942 174.389 176.300 0.053 0.000 1.238 136 D CA -2.360 51.617 54.000 -0.037 0.000 0.919 136 D CB 1.870 42.706 40.800 0.059 0.000 1.152 136 D HN -0.042 nan 8.370 nan 0.000 0.552 137 P HA -0.142 nan 4.420 nan 0.000 0.221 137 P C 0.996 178.364 177.300 0.112 0.000 1.145 137 P CA 0.731 63.865 63.100 0.056 0.000 0.795 137 P CB 0.155 31.869 31.700 0.024 0.000 0.775 138 S N -1.851 113.941 115.700 0.154 0.000 2.603 138 S HA -0.077 4.393 4.470 0.000 0.000 0.220 138 S C 0.740 175.548 174.600 0.348 0.000 0.967 138 S CA -0.354 57.972 58.200 0.209 0.000 0.920 138 S CB -1.450 61.851 63.200 0.168 0.000 0.773 138 S HN 0.242 nan 8.310 nan 0.000 0.529 139 H N 1.090 120.278 119.070 0.196 0.000 2.955 139 H HA 0.419 4.975 4.556 0.000 0.000 0.290 139 H C 1.005 176.376 175.328 0.073 0.000 1.047 139 H CA 0.357 56.458 56.048 0.089 0.000 1.484 139 H CB 1.254 31.055 29.762 0.064 0.000 1.501 139 H HN 0.079 nan 8.280 nan 0.000 0.521 140 V N 4.460 124.209 119.914 -0.275 0.000 2.423 140 V HA 0.303 4.423 4.120 0.000 0.000 0.233 140 V C 0.472 176.457 176.094 -0.182 0.000 1.067 140 V CA 0.936 63.167 62.300 -0.114 0.000 1.073 140 V CB -0.062 31.745 31.823 -0.026 0.000 0.715 140 V HN 0.771 nan 8.190 nan 0.000 0.485 141 R N 0.699 121.020 120.500 -0.299 0.000 2.561 141 R HA 0.336 4.676 4.340 0.000 0.000 0.266 141 R C -1.506 174.743 176.300 -0.085 0.000 1.091 141 R CA -0.410 55.618 56.100 -0.120 0.000 0.927 141 R CB 1.610 31.895 30.300 -0.025 0.000 1.240 141 R HN 0.716 nan 8.270 nan 0.000 0.449 142 E N 3.123 123.371 120.200 0.080 0.000 2.081 142 E HA 0.315 4.665 4.350 0.000 0.000 0.276 142 E C -0.928 175.750 176.600 0.131 0.000 0.950 142 E CA -0.788 55.688 56.400 0.127 0.000 0.776 142 E CB 1.614 31.410 29.700 0.160 0.000 1.094 142 E HN 0.396 nan 8.360 nan 0.000 0.402 143 S N 2.388 118.134 115.700 0.078 0.000 2.603 143 S HA 0.207 4.677 4.470 0.000 0.000 0.268 143 S C 0.356 174.991 174.600 0.059 0.000 1.317 143 S CA -0.724 57.422 58.200 -0.089 0.000 1.012 143 S CB 1.087 63.966 63.200 -0.535 0.000 0.926 143 S HN 0.725 nan 8.310 nan 0.000 0.539 144 S N 1.048 116.745 115.700 -0.005 0.000 2.672 144 S HA 0.412 4.882 4.470 0.000 0.000 0.276 144 S C 1.099 175.743 174.600 0.073 0.000 1.207 144 S CA -0.940 57.329 58.200 0.114 0.000 1.002 144 S CB 0.181 63.422 63.200 0.069 0.000 0.998 144 S HN 0.580 nan 8.310 nan 0.000 0.542 145 L N 1.449 122.710 121.223 0.063 0.000 2.056 145 L HA -0.105 4.235 4.340 0.000 0.000 0.207 145 L C 3.010 179.829 176.870 -0.084 0.000 1.078 145 L CA 1.544 56.380 54.840 -0.005 0.000 0.749 145 L CB -1.158 40.790 42.059 -0.185 0.000 0.901 145 L HN 0.955 nan 8.230 nan 0.000 0.433 146 S N -0.342 115.304 115.700 -0.090 0.000 2.383 146 S HA -0.231 4.239 4.470 0.000 0.000 0.229 146 S C 1.683 176.205 174.600 -0.131 0.000 1.030 146 S CA 1.314 59.441 58.200 -0.121 0.000 1.002 146 S CB -0.409 62.746 63.200 -0.074 0.000 0.829 146 S HN 0.477 nan 8.310 nan 0.000 0.467 147 E N 0.597 120.718 120.200 -0.132 0.000 2.051 147 E HA -0.108 4.242 4.350 0.000 0.000 0.192 147 E C 1.782 178.253 176.600 -0.214 0.000 0.991 147 E CA 1.358 57.640 56.400 -0.197 0.000 0.799 147 E CB -0.277 29.255 29.700 -0.279 0.000 0.748 147 E HN 0.693 nan 8.360 nan 0.000 0.449 148 W N 1.419 122.642 121.300 -0.128 0.000 2.335 148 W HA -0.238 4.422 4.660 -0.000 0.000 0.311 148 W C 2.563 178.875 176.519 -0.345 0.000 1.213 148 W CA 1.079 58.309 57.345 -0.192 0.000 1.274 148 W CB -0.169 29.155 29.460 -0.227 0.000 1.148 148 W HN 0.131 nan 8.180 nan 0.000 0.498 149 Q N 0.099 119.713 119.800 -0.311 0.000 2.084 149 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 149 Q C 1.599 177.547 176.000 -0.087 0.000 0.978 149 Q CA 1.137 56.681 55.803 -0.431 0.000 0.844 149 Q CB -0.698 27.669 28.738 -0.618 0.000 0.898 149 Q HN 0.215 nan 8.270 nan 0.000 0.426 153 S N 0.511 116.386 115.700 0.292 0.000 2.400 153 S HA -0.074 4.396 4.470 0.000 0.000 0.232 153 S C 2.013 176.681 174.600 0.113 0.000 1.025 153 S CA 1.399 59.697 58.200 0.163 0.000 0.993 153 S CB -0.357 62.904 63.200 0.102 0.000 0.808 153 S HN 0.352 nan 8.310 nan 0.000 0.478 154 A N 0.792 123.680 122.820 0.113 0.000 2.239 154 A HA 0.111 4.431 4.320 0.000 0.000 0.209 154 A C 1.242 178.863 177.584 0.062 0.000 1.171 154 A CA 0.732 52.814 52.037 0.075 0.000 0.768 154 A CB -0.134 18.906 19.000 0.067 0.000 0.790 154 A HN 0.577 nan 8.150 nan 0.000 0.478 155 N N -0.889 117.854 118.700 0.071 0.000 2.307 155 N HA 0.131 4.871 4.740 0.000 0.000 0.248 155 N C -0.656 174.859 175.510 0.009 0.000 1.322 155 N CA 0.043 53.109 53.050 0.026 0.000 0.861 155 N CB 0.958 39.447 38.487 0.003 0.000 1.303 155 N HN 0.228 nan 8.380 nan 0.000 0.498 156 Q N 0.067 119.890 119.800 0.039 0.000 2.494 156 Q HA -0.133 4.207 4.340 0.000 0.000 0.266 156 Q C -0.785 175.232 176.000 0.029 0.000 1.053 156 Q CA 0.839 56.663 55.803 0.035 0.000 1.029 156 Q CB -1.902 26.846 28.738 0.016 0.000 1.423 156 Q HN 0.471 nan 8.270 nan 0.000 0.516 157 L N -0.006 121.241 121.223 0.040 0.000 2.280 157 L HA 0.713 5.053 4.340 0.000 0.000 0.287 157 L C 0.602 177.583 176.870 0.184 0.000 1.023 157 L CA -0.833 54.019 54.840 0.020 0.000 0.819 157 L CB 1.254 43.182 42.059 -0.219 0.000 1.212 157 L HN 0.233 nan 8.230 nan 0.000 0.420 158 A N 3.634 126.554 122.820 0.167 0.000 2.511 158 A HA 0.099 4.419 4.320 0.000 0.000 0.242 158 A C -0.888 176.920 177.584 0.373 0.000 1.069 158 A CA 0.252 52.424 52.037 0.224 0.000 0.763 158 A CB -0.015 19.069 19.000 0.141 0.000 1.001 158 A HN 0.631 nan 8.150 nan 0.000 0.498 159 Y N 1.115 121.565 120.300 0.250 0.000 2.387 159 Y HA 0.554 5.104 4.550 0.000 0.000 0.330 159 Y C 0.080 176.040 175.900 0.100 0.000 1.133 159 Y CA -0.327 57.915 58.100 0.237 0.000 1.152 159 Y CB 1.274 39.787 38.460 0.089 0.000 1.215 159 Y HN 0.742 nan 8.280 nan 0.000 0.466 160 Q N 4.479 123.951 119.800 -0.546 0.000 2.280 160 Q HA 0.155 4.495 4.340 0.000 0.000 0.259 160 Q C -2.149 173.457 176.000 -0.657 0.000 0.964 160 Q CA -0.824 54.735 55.803 -0.407 0.000 0.844 160 Q CB 1.250 29.895 28.738 -0.155 0.000 1.334 160 Q HN 0.774 nan 8.270 nan 0.000 0.423 161 D N 5.274 125.395 120.400 -0.464 0.000 2.422 161 D HA 0.089 4.729 4.640 0.000 0.000 0.227 161 D C 0.776 176.990 176.300 -0.143 0.000 1.190 161 D CA -0.248 53.566 54.000 -0.309 0.000 0.905 161 D CB 0.631 41.361 40.800 -0.117 0.000 1.034 161 D HN 0.571 nan 8.370 nan 0.000 0.507 162 I N 2.352 122.843 120.570 -0.131 0.000 2.546 162 I HA -0.041 4.129 4.170 0.000 0.000 0.255 162 I C 0.807 176.943 176.117 0.031 0.000 1.163 162 I CA 1.028 62.299 61.300 -0.048 0.000 1.457 162 I CB -1.318 36.650 38.000 -0.053 0.000 1.092 162 I HN 0.659 nan 8.210 nan 0.000 0.434 163 Q N 0.451 120.305 119.800 0.089 0.000 2.825 163 Q HA 0.205 4.545 4.340 0.000 0.000 0.219 163 Q C -1.499 174.709 176.000 0.347 0.000 0.942 163 Q CA -0.498 55.437 55.803 0.219 0.000 1.147 163 Q CB 0.937 29.834 28.738 0.265 0.000 1.723 163 Q HN 0.094 nan 8.270 nan 0.000 0.541 164 K N 2.639 123.201 120.400 0.269 0.000 2.098 164 K HA 0.804 5.124 4.320 0.000 0.000 0.261 164 K C -0.892 175.993 176.600 0.475 0.000 0.987 164 K CA -0.161 56.273 56.287 0.246 0.000 0.916 164 K CB 0.893 33.487 32.500 0.158 0.000 1.039 164 K HN 0.641 nan 8.250 nan 0.000 0.455 165 W N -0.624 120.771 121.300 0.158 0.000 2.989 165 W HA 0.373 5.033 4.660 0.000 0.000 0.344 165 W C -1.592 174.979 176.519 0.088 0.000 1.233 165 W CA -0.927 56.477 57.345 0.098 0.000 1.187 165 W CB 0.547 30.041 29.460 0.057 0.000 1.443 165 W HN 0.159 nan 8.180 nan 0.000 0.573 166 N N 2.454 121.321 118.700 0.279 0.000 2.420 166 N HA 0.263 5.003 4.740 0.000 0.000 0.249 166 N C -1.213 174.446 175.510 0.248 0.000 1.033 166 N CA -0.385 52.747 53.050 0.137 0.000 0.944 166 N CB 1.537 40.080 38.487 0.094 0.000 1.113 166 N HN 0.578 nan 8.380 nan 0.000 0.502 167 L N 5.714 127.014 121.223 0.128 0.000 2.369 167 L HA 0.393 4.734 4.340 0.000 0.000 0.279 167 L C -2.339 174.530 176.870 -0.002 0.000 1.108 167 L CA -1.498 53.435 54.840 0.156 0.000 0.852 167 L CB 0.394 42.505 42.059 0.086 0.000 1.169 167 L HN 0.347 nan 8.230 nan 0.000 0.452 168 P HA 0.332 nan 4.420 nan 0.000 0.280 168 P C -1.067 176.070 177.300 -0.271 0.000 1.244 168 P CA -0.124 62.900 63.100 -0.126 0.000 0.784 168 P CB 0.947 32.605 31.700 -0.070 0.000 0.913 169 I N 2.725 122.986 120.570 -0.515 0.000 2.474 169 I HA 0.226 4.396 4.170 0.000 0.000 0.294 169 I C 0.099 175.920 176.117 -0.493 0.000 1.005 169 I CA -0.490 60.391 61.300 -0.698 0.000 1.113 169 I CB 1.710 38.812 38.000 -1.498 0.000 1.289 169 I HN 0.137 nan 8.210 nan 0.000 0.436 170 Q N 5.663 125.300 119.800 -0.272 0.000 2.406 170 Q HA 0.130 4.470 4.340 0.000 0.000 0.242 170 Q C 0.608 176.594 176.000 -0.023 0.000 1.036 170 Q CA -0.240 55.496 55.803 -0.111 0.000 0.904 170 Q CB 0.501 29.205 28.738 -0.057 0.000 1.244 170 Q HN 0.716 nan 8.270 nan 0.000 0.478 171 Y N 4.232 124.488 120.300 -0.074 0.000 2.002 171 Y HA -0.408 4.142 4.550 0.000 0.000 0.268 171 Y C 1.243 177.251 175.900 0.179 0.000 1.177 171 Y CA 2.503 60.657 58.100 0.090 0.000 1.111 171 Y CB 0.341 38.875 38.460 0.123 0.000 0.952 171 Y HN 0.524 nan 8.280 nan 0.000 0.491 172 D N -0.777 119.697 120.400 0.124 0.000 2.123 172 D HA -0.198 4.442 4.640 0.000 0.000 0.196 172 D C 2.421 178.696 176.300 -0.041 0.000 0.992 172 D CA 1.571 55.585 54.000 0.024 0.000 0.833 172 D CB -0.498 40.364 40.800 0.103 0.000 0.954 172 D HN 0.360 nan 8.370 nan 0.000 0.455 173 S N -0.803 114.897 115.700 0.001 0.000 2.355 173 S HA -0.153 4.317 4.470 0.000 0.000 0.222 173 S C 1.686 176.298 174.600 0.020 0.000 1.031 173 S CA 0.999 59.200 58.200 0.000 0.000 0.993 173 S CB -0.430 62.771 63.200 0.001 0.000 0.859 173 S HN 0.386 nan 8.310 nan 0.000 0.453 174 W N 2.422 123.607 121.300 -0.191 0.000 2.302 174 W HA -0.210 4.450 4.660 0.000 0.000 0.320 174 W C 1.770 178.170 176.519 -0.198 0.000 1.241 174 W CA 1.543 58.775 57.345 -0.188 0.000 1.264 174 W CB -0.660 28.679 29.460 -0.202 0.000 1.154 174 W HN 0.247 nan 8.180 nan 0.000 0.483 175 I N 0.625 121.071 120.570 -0.207 0.000 2.163 175 I HA -0.301 3.869 4.170 0.000 0.000 0.243 175 I C 2.353 178.328 176.117 -0.237 0.000 1.085 175 I CA 2.147 63.243 61.300 -0.340 0.000 1.347 175 I CB -1.758 36.036 38.000 -0.344 0.000 1.044 175 I HN 0.102 nan 8.210 nan 0.000 0.408 176 K N 1.078 121.387 120.400 -0.151 0.000 1.978 176 K HA -0.212 4.108 4.320 0.000 0.000 0.214 176 K C 2.323 178.860 176.600 -0.105 0.000 1.049 176 K CA 1.598 57.825 56.287 -0.101 0.000 0.939 176 K CB -0.148 32.316 32.500 -0.060 0.000 0.721 176 K HN 0.035 nan 8.250 nan 0.000 0.441 177 R N -0.507 119.937 120.500 -0.094 0.000 2.159 177 R HA -0.196 4.144 4.340 0.000 0.000 0.249 177 R C 2.405 178.627 176.300 -0.129 0.000 1.136 177 R CA 1.927 57.975 56.100 -0.087 0.000 0.951 177 R CB -0.838 29.423 30.300 -0.064 0.000 0.876 177 R HN 0.551 nan 8.270 nan 0.000 0.440 178 G N -1.481 107.180 108.800 -0.231 0.000 2.509 178 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 178 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 178 G C 0.988 175.777 174.900 -0.186 0.000 1.124 178 G CA 0.739 45.677 45.100 -0.270 0.000 0.776 178 G HN 0.592 nan 8.290 nan 0.000 0.547 179 G N -0.774 107.936 108.800 -0.151 0.000 2.153 179 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 179 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 179 G C 0.430 175.261 174.900 -0.114 0.000 0.994 179 G CA 0.532 45.567 45.100 -0.108 0.000 0.698 179 G HN 0.776 nan 8.290 nan 0.000 0.521 180 T N 3.125 117.582 114.554 -0.162 0.000 2.829 180 T HA 0.417 4.767 4.350 0.000 0.000 0.293 180 T C -1.177 173.466 174.700 -0.094 0.000 0.970 180 T CA 0.076 62.085 62.100 -0.152 0.000 1.168 180 T CB 1.411 70.149 68.868 -0.218 0.000 0.911 180 T HN 0.388 nan 8.240 nan 0.000 0.535 181 P HA 0.308 nan 4.420 nan 0.000 0.274 181 P C 0.867 178.150 177.300 -0.029 0.000 1.256 181 P CA -0.572 62.503 63.100 -0.042 0.000 0.795 181 P CB 0.515 32.195 31.700 -0.034 0.000 1.038 182 A N 1.540 124.351 122.820 -0.014 0.000 1.892 182 A HA -0.245 4.075 4.320 0.000 0.000 0.218 182 A C 1.781 179.367 177.584 0.002 0.000 1.188 182 A CA 2.298 54.335 52.037 0.001 0.000 0.631 182 A CB -1.503 17.500 19.000 0.005 0.000 0.822 182 A HN 0.716 nan 8.150 nan 0.000 0.447 183 D N -0.418 119.980 120.400 -0.004 0.000 2.097 183 D HA -0.212 4.428 4.640 0.000 0.000 0.195 183 D C 1.826 178.121 176.300 -0.010 0.000 0.989 183 D CA 1.258 55.256 54.000 -0.003 0.000 0.827 183 D CB -0.610 40.188 40.800 -0.004 0.000 0.966 183 D HN 0.347 nan 8.370 nan 0.000 0.456 184 R N 0.726 121.210 120.500 -0.026 0.000 2.081 184 R HA -0.100 4.240 4.340 0.000 0.000 0.235 184 R C 2.409 178.688 176.300 -0.035 0.000 1.131 184 R CA 1.238 57.309 56.100 -0.049 0.000 0.960 184 R CB -0.740 29.515 30.300 -0.074 0.000 0.856 184 R HN 0.550 nan 8.270 nan 0.000 0.436 185 E N 1.234 121.430 120.200 -0.008 0.000 2.085 185 E HA -0.184 4.166 4.350 0.000 0.000 0.194 185 E C 1.928 178.571 176.600 0.072 0.000 0.994 185 E CA 1.253 57.686 56.400 0.055 0.000 0.801 185 E CB 0.041 29.782 29.700 0.069 0.000 0.743 185 E HN 0.095 nan 8.360 nan 0.000 0.453 186 K N -0.067 120.357 120.400 0.039 0.000 2.147 186 K HA -0.185 4.135 4.320 0.000 0.000 0.205 186 K C 2.280 178.893 176.600 0.021 0.000 1.049 186 K CA 1.835 58.140 56.287 0.031 0.000 0.936 186 K CB 0.023 32.535 32.500 0.021 0.000 0.722 186 K HN 0.432 nan 8.250 nan 0.000 0.446 187 Q N -0.162 119.644 119.800 0.010 0.000 2.163 187 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 187 Q C 2.149 178.145 176.000 -0.007 0.000 0.954 187 Q CA 0.635 56.441 55.803 0.004 0.000 0.851 187 Q CB -0.270 28.461 28.738 -0.012 0.000 0.928 187 Q HN 0.218 nan 8.270 nan 0.000 0.459 188 I N 1.617 122.176 120.570 -0.018 0.000 2.113 188 I HA -0.335 3.835 4.170 0.000 0.000 0.242 188 I C 2.382 178.540 176.117 0.067 0.000 1.064 188 I CA 1.362 62.680 61.300 0.031 0.000 1.320 188 I CB -0.301 37.792 38.000 0.155 0.000 1.028 188 I HN 0.242 nan 8.210 nan 0.000 0.406 189 I N 0.207 120.807 120.570 0.049 0.000 2.127 189 I HA -0.310 3.860 4.170 0.000 0.000 0.241 189 I C 2.577 178.650 176.117 -0.073 0.000 1.075 189 I CA 2.063 63.339 61.300 -0.040 0.000 1.334 189 I CB -1.685 36.285 38.000 -0.049 0.000 1.040 189 I HN 0.297 nan 8.210 nan 0.000 0.405 190 T N -0.651 113.871 114.554 -0.053 0.000 2.759 190 T HA -0.246 4.104 4.350 0.000 0.000 0.269 190 T C 1.825 176.516 174.700 -0.015 0.000 1.042 190 T CA 1.795 63.828 62.100 -0.111 0.000 1.140 190 T CB -0.532 68.350 68.868 0.023 0.000 0.864 190 T HN 0.370 nan 8.240 nan 0.000 0.455 191 H N 1.335 120.385 119.070 -0.033 0.000 2.254 191 H HA -0.043 4.513 4.556 0.000 0.000 0.294 191 H C 2.095 177.469 175.328 0.078 0.000 1.071 191 H CA 1.739 57.789 56.048 0.002 0.000 1.228 191 H CB -0.760 28.901 29.762 -0.168 0.000 1.358 191 H HN 0.227 nan 8.280 nan 0.000 0.495 192 L N -0.038 121.175 121.223 -0.017 0.000 1.990 192 L HA -0.255 4.085 4.340 0.000 0.000 0.213 192 L C 2.471 179.309 176.870 -0.053 0.000 1.072 192 L CA 1.898 56.719 54.840 -0.032 0.000 0.755 192 L CB -0.612 41.391 42.059 -0.092 0.000 0.889 192 L HN 0.467 nan 8.230 nan 0.000 0.432 193 N N -1.159 117.468 118.700 -0.122 0.000 2.289 193 N HA -0.165 4.575 4.740 0.000 0.000 0.184 193 N C 1.038 176.467 175.510 -0.135 0.000 1.016 193 N CA 0.776 53.718 53.050 -0.179 0.000 0.872 193 N CB 0.009 38.307 38.487 -0.315 0.000 0.973 193 N HN 0.518 nan 8.380 nan 0.000 0.433 194 H N -0.457 118.607 119.070 -0.010 0.000 2.505 194 H HA 0.321 4.877 4.556 0.000 0.000 0.289 194 H C 0.286 175.594 175.328 -0.035 0.000 1.052 194 H CA -0.892 55.150 56.048 -0.010 0.000 1.156 194 H CB 0.531 30.303 29.762 0.018 0.000 1.507 194 H HN 0.131 nan 8.280 nan 0.000 0.548 195 A N 1.642 124.480 122.820 0.029 0.000 2.555 195 A HA 0.096 4.416 4.320 0.000 0.000 0.233 195 A C 0.993 178.504 177.584 -0.122 0.000 1.060 195 A CA 0.178 52.141 52.037 -0.124 0.000 0.759 195 A CB 0.085 18.947 19.000 -0.230 0.000 0.995 195 A HN 0.532 nan 8.150 nan 0.000 0.506 196 S N 0.955 116.540 115.700 -0.192 0.000 2.598 196 S HA 0.018 4.488 4.470 0.000 0.000 0.256 196 S C 0.658 175.173 174.600 -0.143 0.000 1.350 196 S CA 0.516 58.635 58.200 -0.135 0.000 0.984 196 S CB 0.445 63.566 63.200 -0.132 0.000 0.930 196 S HN 0.679 nan 8.310 nan 0.000 0.577 197 D N 0.578 120.918 120.400 -0.100 0.000 2.137 197 D HA -0.028 4.612 4.640 0.000 0.000 0.202 197 D C 1.896 178.128 176.300 -0.112 0.000 0.970 197 D CA 1.217 55.163 54.000 -0.090 0.000 0.837 197 D CB -0.253 40.510 40.800 -0.062 0.000 0.981 197 D HN 0.689 nan 8.370 nan 0.000 0.475 198 E N 1.011 121.140 120.200 -0.118 0.000 2.077 198 E HA -0.112 4.238 4.350 0.000 0.000 0.193 198 E C 2.002 178.483 176.600 -0.199 0.000 0.989 198 E CA 1.073 57.391 56.400 -0.137 0.000 0.800 198 E CB -0.285 29.348 29.700 -0.112 0.000 0.746 198 E HN 0.202 nan 8.360 nan 0.000 0.452 199 A N 0.968 123.644 122.820 -0.240 0.000 1.883 199 A HA -0.247 4.073 4.320 0.000 0.000 0.217 199 A C 2.171 179.657 177.584 -0.164 0.000 1.186 199 A CA 1.887 53.740 52.037 -0.307 0.000 0.624 199 A CB -0.529 17.976 19.000 -0.826 0.000 0.822 199 A HN 0.145 nan 8.150 nan 0.000 0.444 200 R N -0.613 119.786 120.500 -0.169 0.000 2.096 200 R HA -0.190 4.150 4.340 0.000 0.000 0.235 200 R C 1.951 178.215 176.300 -0.060 0.000 1.127 200 R CA 1.850 57.902 56.100 -0.080 0.000 0.968 200 R CB -0.278 29.976 30.300 -0.076 0.000 0.861 200 R HN 0.622 nan 8.270 nan 0.000 0.440 201 D N -0.735 119.601 120.400 -0.106 0.000 2.087 201 D HA -0.102 4.538 4.640 0.000 0.000 0.201 201 D C 1.441 177.644 176.300 -0.162 0.000 0.980 201 D CA 2.034 55.970 54.000 -0.108 0.000 0.849 201 D CB -0.419 40.316 40.800 -0.108 0.000 1.001 201 D HN 0.090 nan 8.370 nan 0.000 0.452 202 T N -0.434 113.939 114.554 -0.302 0.000 2.803 202 T HA -0.147 4.203 4.350 0.000 0.000 0.269 202 T C 1.228 175.589 174.700 -0.565 0.000 1.052 202 T CA 1.015 62.812 62.100 -0.505 0.000 1.136 202 T CB -0.345 68.054 68.868 -0.782 0.000 0.864 202 T HN 0.147 nan 8.240 nan 0.000 0.467 203 F N -0.018 119.905 119.950 -0.045 0.000 2.664 203 F HA 0.321 4.848 4.527 0.000 0.000 0.303 203 F C 0.998 176.828 175.800 0.050 0.000 1.092 203 F CA -1.410 56.600 58.000 0.017 0.000 1.305 203 F CB -0.778 38.248 39.000 0.044 0.000 1.054 203 F HN 0.089 nan 8.300 nan 0.000 0.565 204 C N 1.367 120.732 119.300 0.108 0.000 4.365 204 C HA -0.238 4.222 4.460 0.000 0.000 0.299 204 C C 0.808 175.865 174.990 0.111 0.000 1.409 204 C CA -1.240 57.825 59.018 0.079 0.000 2.007 204 C CB -3.449 24.331 27.740 0.065 0.000 1.264 204 C HN 0.297 nan 8.230 nan 0.000 0.777 205 I N 1.176 121.815 120.570 0.115 0.000 2.618 205 I HA 0.264 4.434 4.170 0.000 0.000 0.284 205 I C 0.811 176.958 176.117 0.051 0.000 1.146 205 I CA 1.490 62.853 61.300 0.106 0.000 1.425 205 I CB 0.577 38.615 38.000 0.064 0.000 1.383 205 I HN 0.373 nan 8.210 nan 0.000 0.562 206 T N 7.625 122.209 114.554 0.050 0.000 2.879 206 T HA 0.730 5.080 4.350 0.000 0.000 0.290 206 T C -0.532 174.164 174.700 -0.007 0.000 0.993 206 T CA -0.587 61.523 62.100 0.016 0.000 0.975 206 T CB 1.169 70.046 68.868 0.014 0.000 0.981 206 T HN 0.269 nan 8.240 nan 0.000 0.439 207 L N 2.243 123.450 121.223 -0.026 0.000 2.415 207 L HA 0.619 4.959 4.340 0.000 0.000 0.256 207 L C -0.052 176.794 176.870 -0.040 0.000 1.010 207 L CA -1.482 53.326 54.840 -0.053 0.000 0.826 207 L CB 1.441 43.458 42.059 -0.070 0.000 1.405 207 L HN 0.402 nan 8.230 nan 0.000 0.410 208 N N 1.311 119.985 118.700 -0.045 0.000 2.288 208 N HA -0.002 4.738 4.740 0.000 0.000 0.237 208 N C 0.824 176.316 175.510 -0.029 0.000 1.311 208 N CA -0.421 52.611 53.050 -0.030 0.000 0.909 208 N CB 0.383 38.855 38.487 -0.026 0.000 1.167 208 N HN 0.756 nan 8.380 nan 0.000 0.476 209 Q N 0.191 119.979 119.800 -0.020 0.000 2.291 209 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 209 Q C 0.391 176.379 176.000 -0.019 0.000 0.970 209 Q CA 1.380 57.173 55.803 -0.017 0.000 0.876 209 Q CB -0.789 27.943 28.738 -0.011 0.000 0.935 209 Q HN 0.785 nan 8.270 nan 0.000 0.455 210 N N -0.384 118.302 118.700 -0.022 0.000 2.370 210 N HA 0.137 4.877 4.740 0.000 0.000 0.198 210 N C 0.893 176.379 175.510 -0.039 0.000 1.156 210 N CA 0.350 53.385 53.050 -0.024 0.000 0.839 210 N CB 0.262 38.739 38.487 -0.018 0.000 0.989 210 N HN 0.344 nan 8.380 nan 0.000 0.468 211 G N 0.863 109.632 108.800 -0.051 0.000 2.245 211 G HA2 -0.406 3.554 3.960 0.000 0.000 0.264 211 G HA3 -0.406 3.554 3.960 0.000 0.000 0.264 211 G C 0.103 174.940 174.900 -0.105 0.000 0.985 211 G CA 0.521 45.575 45.100 -0.077 0.000 0.625 211 G HN 0.611 nan 8.290 nan 0.000 0.536 212 Q N 2.230 121.974 119.800 -0.093 0.000 2.271 212 Q HA 0.482 4.822 4.340 0.000 0.000 0.273 212 Q C -2.138 173.746 176.000 -0.193 0.000 1.051 212 Q CA -1.357 54.368 55.803 -0.130 0.000 0.901 212 Q CB 0.719 29.415 28.738 -0.070 0.000 1.174 212 Q HN 0.329 nan 8.270 nan 0.000 0.385 213 P HA 0.046 nan 4.420 nan 0.000 0.271 213 P C -0.343 176.790 177.300 -0.279 0.000 1.218 213 P CA 0.255 63.111 63.100 -0.407 0.000 0.780 213 P CB 0.799 32.021 31.700 -0.797 0.000 0.901 214 I N -0.254 120.271 120.570 -0.075 0.000 3.366 214 I HA 0.077 4.247 4.170 0.000 0.000 0.267 214 I C 0.683 176.857 176.117 0.094 0.000 1.149 214 I CA 0.642 61.965 61.300 0.037 0.000 1.436 214 I CB 0.360 38.369 38.000 0.014 0.000 1.379 214 I HN 0.414 nan 8.210 nan 0.000 0.460 215 S N 0.455 116.196 115.700 0.068 0.000 2.547 215 S HA 0.646 5.116 4.470 0.000 0.000 0.270 215 S C -0.898 173.756 174.600 0.090 0.000 1.150 215 S CA -0.736 57.460 58.200 -0.006 0.000 0.850 215 S CB 1.964 65.134 63.200 -0.049 0.000 1.118 215 S HN 0.209 nan 8.310 nan 0.000 0.461 216 F N -1.382 118.512 119.950 -0.093 0.000 3.016 216 F HA 0.906 5.433 4.527 0.000 0.000 0.324 216 F C -1.438 174.309 175.800 -0.088 0.000 1.196 216 F CA -1.255 56.699 58.000 -0.076 0.000 0.929 216 F CB 0.626 39.568 39.000 -0.098 0.000 1.440 216 F HN 0.751 nan 8.300 nan 0.000 0.505 217 C N 2.318 121.793 119.300 0.291 0.000 2.397 217 C HA 0.729 5.189 4.460 0.000 0.000 0.325 217 C C -0.683 174.447 174.990 0.234 0.000 1.201 217 C CA -0.544 58.554 59.018 0.133 0.000 1.377 217 C CB 0.711 28.524 27.740 0.121 0.000 2.038 217 C HN 0.590 nan 8.230 nan 0.000 0.457 218 L N 4.146 125.387 121.223 0.030 0.000 2.418 218 L HA 0.424 4.764 4.340 0.000 0.000 0.265 218 L C 0.345 177.178 176.870 -0.063 0.000 1.143 218 L CA 0.402 55.231 54.840 -0.017 0.000 0.809 218 L CB 0.500 42.404 42.059 -0.259 0.000 1.124 218 L HN 0.460 nan 8.230 nan 0.000 0.456 219 K N 2.726 123.025 120.400 -0.167 0.000 2.264 219 K HA 0.645 4.966 4.320 0.000 0.000 0.277 219 K C -0.436 175.878 176.600 -0.478 0.000 1.067 219 K CA -0.201 55.819 56.287 -0.445 0.000 0.900 219 K CB 1.075 33.015 32.500 -0.932 0.000 1.124 219 K HN 0.627 nan 8.250 nan 0.000 0.469 220 A N 3.698 126.262 122.820 -0.426 0.000 2.299 220 A HA 0.882 5.202 4.320 0.000 0.000 0.332 220 A C -0.672 176.505 177.584 -0.678 0.000 1.131 220 A CA -0.839 50.827 52.037 -0.619 0.000 0.844 220 A CB 1.053 19.360 19.000 -1.155 0.000 1.251 220 A HN 0.802 nan 8.150 nan 0.000 0.486 221 I N 0.113 120.258 120.570 -0.709 0.000 2.785 221 I HA 0.394 4.564 4.170 0.000 0.000 0.293 221 I C -2.204 173.755 176.117 -0.265 0.000 1.446 221 I CA -0.819 60.252 61.300 -0.382 0.000 1.028 221 I CB 1.874 39.753 38.000 -0.202 0.000 1.349 221 I HN 0.674 nan 8.210 nan 0.000 0.438 222 L N 8.166 129.407 121.223 0.029 0.000 2.282 222 L HA 0.646 4.986 4.340 0.000 0.000 0.288 222 L C -1.327 175.436 176.870 -0.178 0.000 1.033 222 L CA -0.057 54.766 54.840 -0.028 0.000 0.807 222 L CB 1.085 43.204 42.059 0.101 0.000 1.209 222 L HN 0.412 nan 8.230 nan 0.000 0.423 223 I N 4.648 125.025 120.570 -0.321 0.000 2.404 223 I HA 0.399 4.569 4.170 0.000 0.000 0.293 223 I C -0.283 175.641 176.117 -0.323 0.000 0.992 223 I CA -0.488 60.555 61.300 -0.428 0.000 1.149 223 I CB 1.773 39.421 38.000 -0.588 0.000 1.315 223 I HN 0.628 nan 8.210 nan 0.000 0.446 224 Q N 4.282 123.933 119.800 -0.248 0.000 2.282 224 Q HA 0.653 4.993 4.340 0.000 0.000 0.260 224 Q C -0.643 175.401 176.000 0.073 0.000 0.964 224 Q CA -0.667 55.074 55.803 -0.103 0.000 0.880 224 Q CB 2.109 30.798 28.738 -0.082 0.000 1.286 224 Q HN 0.856 nan 8.270 nan 0.000 0.445 225 G N 3.567 112.476 108.800 0.182 0.000 2.448 225 G HA2 0.660 4.620 3.960 0.000 0.000 0.324 225 G HA3 0.660 4.620 3.960 0.000 0.000 0.324 225 G C -0.982 173.965 174.900 0.077 0.000 1.203 225 G CA -0.516 44.705 45.100 0.201 0.000 0.954 225 G HN 0.648 nan 8.290 nan 0.000 0.480 226 I N 1.116 121.724 120.570 0.064 0.000 2.478 226 I HA 0.263 4.433 4.170 0.000 0.000 0.287 226 I C -0.081 176.046 176.117 0.017 0.000 1.042 226 I CA -0.822 60.500 61.300 0.035 0.000 1.067 226 I CB 2.336 40.362 38.000 0.044 0.000 1.233 226 I HN 0.402 nan 8.210 nan 0.000 0.431 227 K N 6.571 126.965 120.400 -0.009 0.000 2.402 227 K HA 0.218 4.538 4.320 0.000 0.000 0.285 227 K C -0.002 176.599 176.600 0.001 0.000 1.054 227 K CA -0.148 56.127 56.287 -0.019 0.000 1.001 227 K CB 0.588 33.068 32.500 -0.034 0.000 0.946 227 K HN 0.508 nan 8.250 nan 0.000 0.473 228 R N 2.967 123.474 120.500 0.011 0.000 3.091 228 R HA 0.405 4.745 4.340 0.000 0.000 0.197 228 R C -0.062 176.245 176.300 0.012 0.000 1.554 228 R CA -0.469 55.641 56.100 0.017 0.000 0.895 228 R CB -0.371 29.946 30.300 0.030 0.000 2.235 228 R HN 0.627 nan 8.270 nan 0.000 0.512 229 E N -1.181 119.029 120.200 0.016 0.000 2.504 229 E HA 0.643 4.993 4.350 0.000 0.000 0.235 229 E C -0.293 176.319 176.600 0.019 0.000 0.827 229 E CA -0.830 55.578 56.400 0.013 0.000 0.903 229 E CB 0.828 30.535 29.700 0.010 0.000 1.622 229 E HN 0.606 nan 8.360 nan 0.000 0.392 230 G N 0.000 108.810 108.800 0.017 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 45.111 45.100 0.019 0.000 0.502 230 G HN 0.000 nan 8.290 nan 0.000 0.925