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 2f5n_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMXXXXX XXXXXXXXXX XXXXXXHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.026 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 E N 0.494 120.685 120.200 -0.016 0.000 2.239 3 E HA 0.264 4.613 4.350 -0.002 0.000 0.261 3 E C 0.964 177.560 176.600 -0.006 0.000 1.016 3 E CA -0.779 55.626 56.400 0.008 0.000 0.882 3 E CB 1.428 31.175 29.700 0.078 0.000 1.190 3 E HN 0.586 nan 8.360 nan 0.000 0.415 4 L N 2.013 123.221 121.223 -0.025 0.000 2.030 4 L HA -0.233 4.106 4.340 -0.002 0.000 0.222 4 L C -0.948 175.868 176.870 -0.089 0.000 1.082 4 L CA 2.139 56.929 54.840 -0.082 0.000 0.785 4 L CB -0.870 41.110 42.059 -0.131 0.000 0.895 4 L HN 0.414 nan 8.230 nan 0.000 0.439 5 P HA -0.136 nan 4.420 nan 0.000 0.216 5 P C 1.090 178.360 177.300 -0.049 0.000 1.153 5 P CA 1.326 64.369 63.100 -0.094 0.000 0.848 5 P CB 0.076 31.711 31.700 -0.108 0.000 0.787 6 E N -0.727 119.458 120.200 -0.025 0.000 2.077 6 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 6 E C 1.963 178.555 176.600 -0.014 0.000 0.989 6 E CA 0.961 57.352 56.400 -0.015 0.000 0.800 6 E CB -1.117 28.579 29.700 -0.006 0.000 0.746 6 E HN 0.008 nan 8.360 nan 0.000 0.452 7 V N 0.995 120.892 119.914 -0.027 0.000 2.407 7 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 7 V C 2.282 178.356 176.094 -0.034 0.000 1.055 7 V CA 1.892 64.175 62.300 -0.028 0.000 1.049 7 V CB -0.424 31.361 31.823 -0.064 0.000 0.662 7 V HN 0.217 nan 8.190 nan 0.000 0.455 8 E N 0.577 120.751 120.200 -0.044 0.000 2.110 8 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 8 E C 2.148 178.724 176.600 -0.039 0.000 0.988 8 E CA 2.006 58.378 56.400 -0.047 0.000 0.804 8 E CB -0.453 29.215 29.700 -0.053 0.000 0.745 8 E HN 0.575 nan 8.360 nan 0.000 0.458 9 T N 0.390 114.927 114.554 -0.029 0.000 2.812 9 T HA -0.006 4.343 4.350 -0.002 0.000 0.264 9 T C 1.884 176.579 174.700 -0.008 0.000 1.042 9 T CA 1.181 63.270 62.100 -0.019 0.000 1.140 9 T CB -0.202 68.659 68.868 -0.013 0.000 0.870 9 T HN 0.149 nan 8.240 nan 0.000 0.445 10 I N 0.849 121.422 120.570 0.005 0.000 2.179 10 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 10 I C 2.837 178.944 176.117 -0.017 0.000 1.088 10 I CA 1.273 62.590 61.300 0.028 0.000 1.357 10 I CB -0.355 37.690 38.000 0.074 0.000 1.051 10 I HN 0.133 nan 8.210 nan 0.000 0.409 11 R N 1.178 121.645 120.500 -0.054 0.000 2.083 11 R HA -0.222 4.117 4.340 -0.002 0.000 0.237 11 R C 2.504 178.752 176.300 -0.087 0.000 1.137 11 R CA 1.753 57.786 56.100 -0.111 0.000 0.951 11 R CB -0.252 29.980 30.300 -0.113 0.000 0.851 11 R HN 0.238 nan 8.270 nan 0.000 0.434 12 R N -0.032 120.434 120.500 -0.055 0.000 2.092 12 R HA -0.093 4.246 4.340 -0.002 0.000 0.231 12 R C 1.998 178.279 176.300 -0.032 0.000 1.119 12 R CA 2.073 58.147 56.100 -0.043 0.000 0.970 12 R CB -0.148 30.133 30.300 -0.033 0.000 0.864 12 R HN 0.444 nan 8.270 nan 0.000 0.440 13 T N -1.781 112.762 114.554 -0.019 0.000 3.051 13 T HA -0.010 4.339 4.350 -0.002 0.000 0.255 13 T C 1.690 176.393 174.700 0.004 0.000 1.085 13 T CA 0.201 62.299 62.100 -0.003 0.000 1.109 13 T CB 0.054 68.928 68.868 0.010 0.000 0.921 13 T HN 0.146 nan 8.240 nan 0.000 0.488 14 L N 0.674 121.897 121.223 -0.001 0.000 2.131 14 L HA 0.369 4.707 4.340 -0.002 0.000 0.206 14 L C 2.277 179.141 176.870 -0.011 0.000 1.087 14 L CA 1.028 55.877 54.840 0.015 0.000 0.767 14 L CB -0.782 41.286 42.059 0.015 0.000 0.917 14 L HN 0.266 nan 8.230 nan 0.000 0.441 15 L N 0.688 121.881 121.223 -0.051 0.000 1.997 15 L HA -0.192 4.147 4.340 -0.002 0.000 0.216 15 L C -0.332 176.512 176.870 -0.044 0.000 1.074 15 L CA 2.200 57.004 54.840 -0.060 0.000 0.763 15 L CB -1.583 40.432 42.059 -0.072 0.000 0.890 15 L HN 0.279 nan 8.230 nan 0.000 0.434 16 P HA -0.167 nan 4.420 nan 0.000 0.222 16 P C 1.736 179.014 177.300 -0.036 0.000 1.147 16 P CA 1.364 64.444 63.100 -0.034 0.000 0.790 16 P CB -0.043 31.642 31.700 -0.024 0.000 0.780 17 L N -0.611 120.600 121.223 -0.021 0.000 2.478 17 L HA 0.081 4.420 4.340 -0.002 0.000 0.223 17 L C 2.282 179.116 176.870 -0.060 0.000 1.140 17 L CA 0.809 55.641 54.840 -0.014 0.000 0.842 17 L CB -0.489 41.589 42.059 0.032 0.000 0.953 17 L HN 0.024 nan 8.230 nan 0.000 0.452 18 I N -6.005 114.512 120.570 -0.089 0.000 4.655 18 I HA 0.194 4.363 4.170 -0.002 0.000 0.333 18 I C 0.766 176.744 176.117 -0.231 0.000 1.312 18 I CA -0.302 60.866 61.300 -0.220 0.000 1.270 18 I CB 0.592 38.536 38.000 -0.095 0.000 1.318 18 I HN -0.190 nan 8.210 nan 0.000 0.456 19 V N 4.022 123.858 119.914 -0.129 0.000 2.694 19 V HA 0.329 4.448 4.120 -0.002 0.000 0.306 19 V C 1.528 177.546 176.094 -0.127 0.000 1.054 19 V CA 1.925 64.162 62.300 -0.105 0.000 1.161 19 V CB 0.328 32.110 31.823 -0.068 0.000 0.916 19 V HN 0.833 nan 8.190 nan 0.000 0.490 20 G N 4.521 113.256 108.800 -0.109 0.000 2.205 20 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.261 20 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.261 20 G C 0.315 175.135 174.900 -0.132 0.000 0.980 20 G CA 0.512 45.555 45.100 -0.095 0.000 0.632 20 G HN 0.726 nan 8.290 nan 0.000 0.533 21 K N 0.864 121.111 120.400 -0.256 0.000 2.185 21 K HA 0.515 4.834 4.320 -0.002 0.000 0.271 21 K C -0.202 176.322 176.600 -0.126 0.000 1.013 21 K CA 0.140 56.221 56.287 -0.343 0.000 0.943 21 K CB 0.867 32.776 32.500 -0.984 0.000 0.998 21 K HN 0.108 nan 8.250 nan 0.000 0.468 22 T N 2.597 117.188 114.554 0.061 0.000 2.797 22 T HA 0.363 4.711 4.350 -0.002 0.000 0.279 22 T C 0.350 175.251 174.700 0.335 0.000 0.991 22 T CA -0.690 61.508 62.100 0.164 0.000 0.979 22 T CB 0.633 69.556 68.868 0.091 0.000 0.943 22 T HN 0.336 nan 8.240 nan 0.000 0.444 23 I N 2.846 123.596 120.570 0.300 0.000 2.533 23 I HA 0.129 4.298 4.170 -0.002 0.000 0.284 23 I C 1.416 177.598 176.117 0.109 0.000 1.109 23 I CA 0.196 61.621 61.300 0.209 0.000 1.412 23 I CB 0.845 38.926 38.000 0.134 0.000 1.396 23 I HN 0.823 nan 8.210 nan 0.000 0.543 24 E N 3.157 123.399 120.200 0.071 0.000 2.434 24 E HA 0.037 4.386 4.350 -0.002 0.000 0.207 24 E C -0.353 176.252 176.600 0.009 0.000 0.929 24 E CA 0.167 56.593 56.400 0.045 0.000 1.001 24 E CB 0.766 30.499 29.700 0.055 0.000 1.016 24 E HN 0.698 nan 8.360 nan 0.000 0.502 25 D N -1.096 119.292 120.400 -0.020 0.000 2.648 25 D HA 0.247 4.885 4.640 -0.002 0.000 0.244 25 D C -1.817 174.432 176.300 -0.085 0.000 1.244 25 D CA -0.485 53.489 54.000 -0.043 0.000 0.772 25 D CB 2.315 43.092 40.800 -0.038 0.000 1.379 25 D HN -0.139 nan 8.370 nan 0.000 0.428 26 V N 2.838 122.686 119.914 -0.110 0.000 2.525 26 V HA 0.565 4.683 4.120 -0.002 0.000 0.299 26 V C -0.331 175.620 176.094 -0.239 0.000 1.034 26 V CA -0.671 61.503 62.300 -0.209 0.000 0.863 26 V CB 1.811 33.549 31.823 -0.141 0.000 0.999 26 V HN 0.410 nan 8.190 nan 0.000 0.423 27 R N 4.956 125.260 120.500 -0.326 0.000 2.445 27 R HA 0.745 5.083 4.340 -0.002 0.000 0.308 27 R C -1.281 174.580 176.300 -0.732 0.000 0.961 27 R CA -0.643 55.181 56.100 -0.460 0.000 0.862 27 R CB 2.417 32.540 30.300 -0.295 0.000 1.144 27 R HN 0.569 nan 8.270 nan 0.000 0.447 28 I N 2.950 123.032 120.570 -0.813 0.000 2.436 28 I HA 0.241 4.409 4.170 -0.002 0.000 0.289 28 I C -0.137 175.519 176.117 -0.768 0.000 1.010 28 I CA -0.363 60.557 61.300 -0.633 0.000 1.098 28 I CB 1.380 39.156 38.000 -0.374 0.000 1.266 28 I HN 0.610 nan 8.210 nan 0.000 0.434 29 F N 4.118 124.122 119.950 0.091 0.000 2.720 29 F HA 0.177 4.703 4.527 -0.002 0.000 0.301 29 F C 0.502 176.471 175.800 0.280 0.000 1.103 29 F CA -0.288 57.806 58.000 0.158 0.000 1.291 29 F CB 0.416 39.524 39.000 0.179 0.000 1.086 29 F HN 0.421 nan 8.300 nan 0.000 0.592 30 W N 3.314 124.672 121.300 0.096 0.000 2.533 30 W HA 0.264 4.922 4.660 -0.002 0.000 0.291 30 W C -2.454 174.016 176.519 -0.081 0.000 1.013 30 W CA -1.918 55.422 57.345 -0.008 0.000 1.436 30 W CB 1.583 30.960 29.460 -0.140 0.000 1.291 30 W HN -0.120 nan 8.180 nan 0.000 0.396 31 P HA -0.197 nan 4.420 nan 0.000 0.219 31 P C 1.298 178.360 177.300 -0.397 0.000 1.146 31 P CA 1.657 64.527 63.100 -0.384 0.000 0.808 31 P CB 0.370 31.849 31.700 -0.368 0.000 0.779 32 N N -0.580 117.785 118.700 -0.559 0.000 2.348 32 N HA -0.112 4.626 4.740 -0.002 0.000 0.185 32 N C 1.539 176.992 175.510 -0.094 0.000 1.019 32 N CA 0.814 53.684 53.050 -0.301 0.000 0.880 32 N CB -0.628 37.717 38.487 -0.237 0.000 0.965 32 N HN 0.140 nan 8.380 nan 0.000 0.437 33 I N 0.786 121.356 120.570 -0.000 0.000 2.286 33 I HA -0.140 4.028 4.170 -0.002 0.000 0.248 33 I C 0.471 176.484 176.117 -0.172 0.000 1.115 33 I CA 0.509 61.821 61.300 0.019 0.000 1.392 33 I CB -0.712 37.331 38.000 0.071 0.000 1.065 33 I HN -0.036 nan 8.210 nan 0.000 0.418 34 I N 2.490 122.865 120.570 -0.325 0.000 2.421 34 I HA 0.024 4.192 4.170 -0.002 0.000 0.291 34 I C 1.503 177.397 176.117 -0.372 0.000 1.089 34 I CA 0.411 61.400 61.300 -0.517 0.000 1.354 34 I CB 0.408 37.969 38.000 -0.732 0.000 1.413 34 I HN 0.141 nan 8.210 nan 0.000 0.513 35 R N 3.815 124.066 120.500 -0.414 0.000 2.225 35 R HA 0.171 4.510 4.340 -0.002 0.000 0.194 35 R C 0.437 176.567 176.300 -0.283 0.000 0.957 35 R CA 0.449 56.307 56.100 -0.403 0.000 1.042 35 R CB 0.139 30.070 30.300 -0.615 0.000 1.004 35 R HN 0.602 nan 8.270 nan 0.000 0.509 36 H N 0.622 119.468 119.070 -0.374 0.000 3.026 36 H HA 0.320 4.875 4.556 -0.002 0.000 0.352 36 H C -2.770 172.507 175.328 -0.085 0.000 1.090 36 H CA -1.948 53.982 56.048 -0.197 0.000 1.268 36 H CB 3.011 32.640 29.762 -0.221 0.000 1.816 36 H HN -0.215 nan 8.280 nan 0.000 0.518 37 P HA 0.065 nan 4.420 nan 0.000 0.270 37 P C 0.971 178.061 177.300 -0.349 0.000 1.223 37 P CA 0.294 62.917 63.100 -0.795 0.000 0.785 37 P CB 0.652 32.103 31.700 -0.415 0.000 0.923 38 R N 1.215 121.559 120.500 -0.259 0.000 2.096 38 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 38 R C 0.873 177.080 176.300 -0.155 0.000 1.127 38 R CA 1.799 57.806 56.100 -0.155 0.000 0.968 38 R CB -1.570 28.679 30.300 -0.085 0.000 0.861 38 R HN 0.603 nan 8.270 nan 0.000 0.440 39 D N -0.033 120.284 120.400 -0.138 0.000 2.325 39 D HA 0.048 4.687 4.640 -0.002 0.000 0.251 39 D C 1.270 177.503 176.300 -0.112 0.000 1.196 39 D CA 0.571 54.501 54.000 -0.117 0.000 0.866 39 D CB 1.372 42.119 40.800 -0.088 0.000 1.101 39 D HN 0.296 nan 8.370 nan 0.000 0.476 40 S N 3.017 118.628 115.700 -0.148 0.000 2.419 40 S HA -0.179 4.290 4.470 -0.002 0.000 0.233 40 S C 1.400 175.967 174.600 -0.054 0.000 1.016 40 S CA 0.862 58.966 58.200 -0.159 0.000 0.974 40 S CB -0.219 62.833 63.200 -0.247 0.000 0.786 40 S HN 0.604 nan 8.310 nan 0.000 0.492 41 E N 1.476 121.638 120.200 -0.063 0.000 2.150 41 E HA 0.037 4.386 4.350 -0.002 0.000 0.193 41 E C 2.373 178.966 176.600 -0.011 0.000 0.985 41 E CA 0.951 57.327 56.400 -0.040 0.000 0.814 41 E CB -0.364 29.305 29.700 -0.053 0.000 0.752 41 E HN 0.740 nan 8.360 nan 0.000 0.466 42 A N 0.862 123.673 122.820 -0.014 0.000 1.897 42 A HA -0.155 4.163 4.320 -0.002 0.000 0.215 42 A C 1.960 179.555 177.584 0.018 0.000 1.181 42 A CA 0.861 52.888 52.037 -0.017 0.000 0.620 42 A CB -0.721 18.248 19.000 -0.051 0.000 0.821 42 A HN 0.363 nan 8.150 nan 0.000 0.443 43 F N 1.134 121.006 119.950 -0.130 0.000 2.095 43 F HA -0.170 4.355 4.527 -0.002 0.000 0.298 43 F C 2.488 178.244 175.800 -0.073 0.000 1.104 43 F CA 1.693 59.626 58.000 -0.111 0.000 1.232 43 F CB -0.292 38.630 39.000 -0.130 0.000 0.987 43 F HN 0.256 nan 8.300 nan 0.000 0.475 44 A N 0.452 123.402 122.820 0.217 0.000 1.877 44 A HA -0.061 4.257 4.320 -0.002 0.000 0.216 44 A C 2.372 179.934 177.584 -0.037 0.000 1.186 44 A CA 1.759 53.833 52.037 0.061 0.000 0.620 44 A CB -1.609 17.405 19.000 0.023 0.000 0.822 44 A HN 0.546 nan 8.150 nan 0.000 0.443 45 A N 0.705 123.508 122.820 -0.029 0.000 1.933 45 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 45 A C 2.215 179.770 177.584 -0.049 0.000 1.175 45 A CA 1.658 53.673 52.037 -0.036 0.000 0.628 45 A CB -0.534 18.450 19.000 -0.027 0.000 0.814 45 A HN 0.720 nan 8.150 nan 0.000 0.444 46 R N -1.030 119.426 120.500 -0.072 0.000 2.148 46 R HA 0.094 4.433 4.340 -0.002 0.000 0.223 46 R C 1.716 177.963 176.300 -0.088 0.000 1.088 46 R CA 1.574 57.629 56.100 -0.075 0.000 0.985 46 R CB -0.410 29.839 30.300 -0.085 0.000 0.880 46 R HN 0.463 nan 8.270 nan 0.000 0.451 47 M N 1.037 120.560 119.600 -0.128 0.000 2.447 47 M HA 0.171 4.649 4.480 -0.002 0.000 0.264 47 M C 0.461 176.742 176.300 -0.032 0.000 1.095 47 M CA 0.418 55.656 55.300 -0.104 0.000 1.125 47 M CB 0.222 32.729 32.600 -0.155 0.000 1.389 47 M HN 0.025 nan 8.290 nan 0.000 0.459 48 I N 0.882 121.436 120.570 -0.026 0.000 2.683 48 I HA -0.063 4.106 4.170 -0.002 0.000 0.286 48 I C 1.353 177.476 176.117 0.010 0.000 1.175 48 I CA 0.809 62.109 61.300 0.001 0.000 1.429 48 I CB 0.213 38.208 38.000 -0.007 0.000 1.371 48 I HN 0.589 nan 8.210 nan 0.000 0.569 49 G N 4.011 112.830 108.800 0.030 0.000 2.213 49 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.236 49 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.236 49 G C 0.206 175.126 174.900 0.034 0.000 0.991 49 G CA -0.462 44.656 45.100 0.030 0.000 0.629 49 G HN 0.598 nan 8.290 nan 0.000 0.517 50 Q N 0.819 120.640 119.800 0.034 0.000 2.259 50 Q HA 0.557 4.895 4.340 -0.002 0.000 0.246 50 Q C -0.416 175.618 176.000 0.057 0.000 0.920 50 Q CA 0.103 55.925 55.803 0.033 0.000 0.895 50 Q CB 1.254 30.002 28.738 0.015 0.000 1.220 50 Q HN 0.202 nan 8.270 nan 0.000 0.439 51 T N 1.147 115.725 114.554 0.039 0.000 2.829 51 T HA 0.261 4.610 4.350 -0.002 0.000 0.282 51 T C -0.172 174.542 174.700 0.023 0.000 0.990 51 T CA -0.603 61.516 62.100 0.033 0.000 1.028 51 T CB 1.086 69.960 68.868 0.010 0.000 0.951 51 T HN 0.259 nan 8.240 nan 0.000 0.460 52 V N 5.386 125.307 119.914 0.011 0.000 2.479 52 V HA 0.139 4.257 4.120 -0.002 0.000 0.281 52 V C 1.248 177.335 176.094 -0.011 0.000 1.031 52 V CA 0.061 62.368 62.300 0.011 0.000 1.038 52 V CB 0.474 32.292 31.823 -0.010 0.000 0.981 52 V HN 0.741 nan 8.190 nan 0.000 0.478 53 R N 3.230 123.731 120.500 0.003 0.000 2.279 53 R HA 0.381 4.720 4.340 -0.002 0.000 0.195 53 R C 0.686 176.976 176.300 -0.016 0.000 0.905 53 R CA 0.695 56.789 56.100 -0.010 0.000 1.044 53 R CB 0.885 31.183 30.300 -0.003 0.000 1.056 53 R HN 0.790 nan 8.270 nan 0.000 0.535 54 G N 0.256 109.048 108.800 -0.013 0.000 2.548 54 G HA2 0.490 4.449 3.960 -0.002 0.000 0.301 54 G HA3 0.490 4.449 3.960 -0.002 0.000 0.301 54 G C -2.187 172.669 174.900 -0.074 0.000 1.349 54 G CA -0.471 44.605 45.100 -0.039 0.000 0.792 54 G HN -0.009 nan 8.290 nan 0.000 0.481 55 L N 0.136 121.282 121.223 -0.128 0.000 2.580 55 L HA 0.634 4.972 4.340 -0.002 0.000 0.266 55 L C -0.565 176.188 176.870 -0.195 0.000 0.955 55 L CA -0.476 54.210 54.840 -0.256 0.000 0.886 55 L CB 1.626 43.472 42.059 -0.356 0.000 1.263 55 L HN 0.740 nan 8.230 nan 0.000 0.406 56 E N 3.338 123.432 120.200 -0.176 0.000 2.316 56 E HA 0.657 5.006 4.350 -0.002 0.000 0.258 56 E C -1.194 175.345 176.600 -0.102 0.000 0.952 56 E CA -1.162 55.174 56.400 -0.107 0.000 0.818 56 E CB 2.641 32.306 29.700 -0.058 0.000 1.260 56 E HN 0.467 nan 8.360 nan 0.000 0.416 57 R N 0.791 121.262 120.500 -0.049 0.000 2.628 57 R HA 0.379 4.717 4.340 -0.002 0.000 0.288 57 R C -1.208 175.112 176.300 0.033 0.000 0.980 57 R CA -0.668 55.423 56.100 -0.014 0.000 0.891 57 R CB 1.228 31.509 30.300 -0.030 0.000 1.188 57 R HN 0.389 nan 8.270 nan 0.000 0.450 58 R N 2.729 123.288 120.500 0.099 0.000 2.473 58 R HA 0.320 4.658 4.340 -0.002 0.000 0.303 58 R C 0.107 176.525 176.300 0.197 0.000 1.002 58 R CA 0.156 56.331 56.100 0.125 0.000 0.884 58 R CB 1.699 32.073 30.300 0.123 0.000 1.173 58 R HN 1.020 nan 8.270 nan 0.000 0.464 59 G N 3.233 112.103 108.800 0.116 0.000 2.583 59 G HA2 -0.388 3.570 3.960 -0.002 0.000 0.292 59 G HA3 -0.388 3.570 3.960 -0.002 0.000 0.292 59 G C 0.343 175.256 174.900 0.022 0.000 1.203 59 G CA 0.184 45.344 45.100 0.099 0.000 0.987 59 G HN 0.568 nan 8.290 nan 0.000 0.554 60 K N 0.055 120.411 120.400 -0.073 0.000 2.387 60 K HA 0.316 4.635 4.320 -0.002 0.000 0.198 60 K C 0.045 176.399 176.600 -0.410 0.000 1.022 60 K CA -0.159 55.972 56.287 -0.261 0.000 1.128 60 K CB 0.164 32.459 32.500 -0.343 0.000 0.853 60 K HN 0.247 nan 8.250 nan 0.000 0.523 61 F N 1.264 121.207 119.950 -0.011 0.000 2.410 61 F HA 0.249 4.775 4.527 -0.002 0.000 0.348 61 F C 0.458 176.266 175.800 0.013 0.000 1.106 61 F CA -0.804 57.225 58.000 0.049 0.000 1.163 61 F CB 0.702 39.776 39.000 0.123 0.000 1.129 61 F HN -0.227 nan 8.300 nan 0.000 0.516 62 L N 3.855 125.206 121.223 0.213 0.000 2.307 62 L HA 0.413 4.752 4.340 -0.002 0.000 0.282 62 L C -0.128 176.781 176.870 0.064 0.000 1.051 62 L CA -0.660 54.191 54.840 0.019 0.000 0.804 62 L CB 1.499 43.497 42.059 -0.101 0.000 1.197 62 L HN 0.528 nan 8.230 nan 0.000 0.431 63 K N 3.801 124.161 120.400 -0.067 0.000 2.464 63 K HA 0.377 4.696 4.320 -0.002 0.000 0.252 63 K C -1.259 175.291 176.600 -0.083 0.000 1.000 63 K CA -0.508 55.792 56.287 0.021 0.000 0.951 63 K CB 0.587 33.104 32.500 0.028 0.000 1.183 63 K HN 0.259 nan 8.250 nan 0.000 0.445 64 F N 4.596 124.536 119.950 -0.017 0.000 2.467 64 F HA 0.215 4.741 4.527 -0.002 0.000 0.362 64 F C 0.317 176.090 175.800 -0.044 0.000 1.090 64 F CA -0.480 57.479 58.000 -0.069 0.000 1.202 64 F CB 0.659 39.574 39.000 -0.142 0.000 1.113 64 F HN 0.227 nan 8.300 nan 0.000 0.541 65 L N 5.737 127.019 121.223 0.099 0.000 2.257 65 L HA 0.432 4.771 4.340 -0.002 0.000 0.290 65 L C -0.052 176.851 176.870 0.056 0.000 1.044 65 L CA -0.229 54.647 54.840 0.061 0.000 0.810 65 L CB 0.659 42.730 42.059 0.020 0.000 1.193 65 L HN 0.623 nan 8.230 nan 0.000 0.425 66 L N 1.388 122.639 121.223 0.046 0.000 2.849 66 L HA 0.445 4.783 4.340 -0.002 0.000 0.230 66 L C 0.778 177.660 176.870 0.021 0.000 1.589 66 L CA -0.867 53.991 54.840 0.029 0.000 1.664 66 L CB 0.366 42.434 42.059 0.015 0.000 2.392 66 L HN 0.449 nan 8.230 nan 0.000 0.586 67 D N -0.553 119.857 120.400 0.016 0.000 2.110 67 D HA -0.073 4.566 4.640 -0.002 0.000 0.202 67 D C 1.883 178.192 176.300 0.015 0.000 0.975 67 D CA 1.350 55.358 54.000 0.013 0.000 0.839 67 D CB 0.272 41.079 40.800 0.012 0.000 0.996 67 D HN 0.352 nan 8.370 nan 0.000 0.464 68 R N 0.014 120.524 120.500 0.015 0.000 2.191 68 R HA 0.028 4.367 4.340 -0.002 0.000 0.196 68 R C -0.319 175.999 176.300 0.030 0.000 0.991 68 R CA 0.153 56.265 56.100 0.020 0.000 1.075 68 R CB 0.658 30.968 30.300 0.017 0.000 1.040 68 R HN -0.041 nan 8.270 nan 0.000 0.526 69 D N 0.216 120.631 120.400 0.025 0.000 2.326 69 D HA 0.422 5.061 4.640 -0.002 0.000 0.251 69 D C -1.095 175.236 176.300 0.052 0.000 1.023 69 D CA -0.253 53.771 54.000 0.039 0.000 0.966 69 D CB 1.955 42.758 40.800 0.005 0.000 1.156 69 D HN 0.280 nan 8.370 nan 0.000 0.494 70 A N 1.081 123.954 122.820 0.088 0.000 2.330 70 A HA 0.558 4.877 4.320 -0.002 0.000 0.327 70 A C -0.866 176.797 177.584 0.132 0.000 1.155 70 A CA -0.703 51.402 52.037 0.112 0.000 0.803 70 A CB 0.972 20.048 19.000 0.126 0.000 1.208 70 A HN 0.518 nan 8.150 nan 0.000 0.477 71 L N 4.171 125.490 121.223 0.159 0.000 2.287 71 L HA 0.508 4.847 4.340 -0.002 0.000 0.287 71 L C -1.384 175.687 176.870 0.336 0.000 1.022 71 L CA -0.719 54.230 54.840 0.182 0.000 0.814 71 L CB 0.933 42.999 42.059 0.012 0.000 1.217 71 L HN 0.518 nan 8.230 nan 0.000 0.420 72 I N 4.024 124.799 120.570 0.342 0.000 2.339 72 I HA 0.319 4.487 4.170 -0.002 0.000 0.290 72 I C 0.138 176.536 176.117 0.467 0.000 0.994 72 I CA -0.168 61.345 61.300 0.354 0.000 1.191 72 I CB 1.306 39.440 38.000 0.224 0.000 1.343 72 I HN 0.497 nan 8.210 nan 0.000 0.458 73 S N 6.370 122.389 115.700 0.531 0.000 2.521 73 S HA 0.490 4.959 4.470 -0.002 0.000 0.295 73 S C -1.114 173.803 174.600 0.529 0.000 1.098 73 S CA -0.436 58.082 58.200 0.530 0.000 0.999 73 S CB 1.276 64.862 63.200 0.644 0.000 1.034 73 S HN 0.643 nan 8.310 nan 0.000 0.483 74 H N 4.898 124.189 119.070 0.368 0.000 2.547 74 H HA 0.442 4.997 4.556 -0.002 0.000 0.342 74 H C -0.252 175.196 175.328 0.200 0.000 1.048 74 H CA -0.542 55.618 56.048 0.186 0.000 1.204 74 H CB 1.667 31.459 29.762 0.050 0.000 1.493 74 H HN 0.547 nan 8.280 nan 0.000 0.511 75 L N 4.168 125.484 121.223 0.156 0.000 2.509 75 L HA 0.084 4.422 4.340 -0.002 0.000 0.222 75 L C 1.484 178.531 176.870 0.295 0.000 1.123 75 L CA 0.508 55.515 54.840 0.278 0.000 0.856 75 L CB -0.565 41.600 42.059 0.177 0.000 0.985 75 L HN 0.640 nan 8.230 nan 0.000 0.456 76 R N -0.573 120.183 120.500 0.426 0.000 3.794 76 R HA -0.278 4.061 4.340 -0.002 0.000 0.485 76 R C 1.588 178.000 176.300 0.187 0.000 0.241 76 R CA 1.994 58.321 56.100 0.379 0.000 1.522 76 R CB -1.875 28.647 30.300 0.369 0.000 0.988 76 R HN 0.233 nan 8.270 nan 0.000 0.570 77 M N 0.305 119.984 119.600 0.131 0.000 2.156 77 M HA 0.040 4.519 4.480 -0.002 0.000 0.264 77 M C 1.030 177.334 176.300 0.006 0.000 1.067 77 M CA 1.919 57.244 55.300 0.042 0.000 1.131 77 M CB -0.395 32.199 32.600 -0.010 0.000 1.368 77 M HN 0.363 nan 8.290 nan 0.000 0.416 78 E N 0.734 120.929 120.200 -0.008 0.000 2.526 78 E HA 0.306 4.655 4.350 -0.002 0.000 0.208 78 E C 0.824 177.390 176.600 -0.056 0.000 0.997 78 E CA 0.137 56.508 56.400 -0.048 0.000 0.961 78 E CB 0.497 30.135 29.700 -0.104 0.000 1.030 78 E HN 0.513 nan 8.360 nan 0.000 0.483 79 G N 1.284 110.088 108.800 0.007 0.000 2.484 79 G HA2 0.354 4.313 3.960 -0.002 0.000 0.235 79 G HA3 0.354 4.313 3.960 -0.002 0.000 0.235 79 G C 0.109 174.944 174.900 -0.108 0.000 1.282 79 G CA 0.398 45.460 45.100 -0.062 0.000 0.857 79 G HN 0.323 nan 8.290 nan 0.000 0.571 80 R N 0.419 120.733 120.500 -0.310 0.000 2.643 80 R HA 0.665 5.003 4.340 -0.002 0.000 0.269 80 R C -1.606 174.586 176.300 -0.180 0.000 1.037 80 R CA -0.893 55.129 56.100 -0.129 0.000 0.894 80 R CB 0.864 31.111 30.300 -0.087 0.000 1.238 80 R HN 0.727 nan 8.270 nan 0.000 0.459 81 Y N 0.299 120.704 120.300 0.174 0.000 2.409 81 Y HA 0.799 5.347 4.550 -0.002 0.000 0.339 81 Y C 0.598 176.596 175.900 0.164 0.000 1.033 81 Y CA -0.312 57.930 58.100 0.238 0.000 1.094 81 Y CB 2.748 41.402 38.460 0.323 0.000 1.210 81 Y HN 1.080 nan 8.280 nan 0.000 0.456 82 A N 1.891 124.930 122.820 0.364 0.000 2.572 82 A HA 0.773 5.091 4.320 -0.002 0.000 0.295 82 A C -1.934 175.800 177.584 0.250 0.000 1.072 82 A CA -0.682 51.496 52.037 0.235 0.000 0.691 82 A CB 1.257 20.340 19.000 0.138 0.000 1.291 82 A HN 0.439 nan 8.150 nan 0.000 0.404 83 V N 0.983 121.019 119.914 0.204 0.000 2.398 83 V HA 0.816 4.935 4.120 -0.002 0.000 0.286 83 V C 0.456 176.645 176.094 0.158 0.000 1.026 83 V CA 0.564 62.994 62.300 0.215 0.000 0.868 83 V CB 0.943 32.881 31.823 0.192 0.000 0.982 83 V HN 1.674 nan 8.190 nan 0.000 0.443 84 A N 3.325 126.239 122.820 0.156 0.000 2.557 84 A HA 0.788 5.107 4.320 -0.002 0.000 0.292 84 A C -0.419 177.231 177.584 0.110 0.000 1.139 84 A CA -0.468 51.635 52.037 0.109 0.000 0.665 84 A CB 1.508 20.557 19.000 0.081 0.000 1.285 84 A HN 0.698 nan 8.150 nan 0.000 0.433 85 S N -0.325 115.423 115.700 0.080 0.000 2.549 85 S HA 0.429 4.898 4.470 -0.002 0.000 0.279 85 S C 1.261 175.898 174.600 0.062 0.000 1.321 85 S CA 0.227 58.470 58.200 0.072 0.000 1.054 85 S CB 0.882 64.113 63.200 0.052 0.000 0.899 85 S HN 1.887 nan 8.310 nan 0.000 0.497 86 A N 4.914 127.773 122.820 0.065 0.000 2.168 86 A HA 0.086 4.405 4.320 -0.002 0.000 0.215 86 A C 1.559 179.163 177.584 0.033 0.000 1.152 86 A CA 0.647 52.713 52.037 0.049 0.000 0.716 86 A CB -0.368 18.663 19.000 0.052 0.000 0.794 86 A HN 0.719 nan 8.150 nan 0.000 0.465 87 L N -0.244 120.999 121.223 0.032 0.000 2.492 87 L HA 0.129 4.468 4.340 -0.002 0.000 0.223 87 L C 0.463 177.340 176.870 0.012 0.000 1.132 87 L CA 0.706 55.558 54.840 0.021 0.000 0.850 87 L CB -0.724 41.348 42.059 0.022 0.000 0.966 87 L HN 0.247 nan 8.230 nan 0.000 0.454 88 E N -0.150 120.057 120.200 0.012 0.000 2.248 88 E HA 0.389 4.738 4.350 -0.002 0.000 0.272 88 E C -2.012 174.581 176.600 -0.012 0.000 1.008 88 E CA -2.395 54.005 56.400 0.001 0.000 0.856 88 E CB 0.305 30.009 29.700 0.007 0.000 1.120 88 E HN -0.050 nan 8.360 nan 0.000 0.397 89 P HA 0.097 nan 4.420 nan 0.000 0.269 89 P C -0.200 177.066 177.300 -0.056 0.000 1.209 89 P CA -0.057 63.016 63.100 -0.045 0.000 0.776 89 P CB 0.457 32.128 31.700 -0.048 0.000 0.876 90 L N 1.349 122.522 121.223 -0.085 0.000 2.426 90 L HA 0.096 4.435 4.340 -0.002 0.000 0.271 90 L C 1.129 177.928 176.870 -0.119 0.000 1.169 90 L CA -0.163 54.616 54.840 -0.102 0.000 0.836 90 L CB 0.354 42.316 42.059 -0.161 0.000 1.112 90 L HN 0.347 nan 8.230 nan 0.000 0.465 91 E N 1.917 122.051 120.200 -0.110 0.000 2.371 91 E HA 0.197 4.546 4.350 -0.002 0.000 0.257 91 E C -2.230 174.248 176.600 -0.203 0.000 1.134 91 E CA -1.492 54.830 56.400 -0.129 0.000 0.919 91 E CB 0.458 30.100 29.700 -0.096 0.000 1.025 91 E HN 0.475 nan 8.360 nan 0.000 0.438 92 P HA 0.105 nan 4.420 nan 0.000 0.269 92 P C -0.286 176.715 177.300 -0.498 0.000 1.215 92 P CA 0.255 63.059 63.100 -0.494 0.000 0.780 92 P CB 0.194 31.483 31.700 -0.685 0.000 0.898 93 H N -2.182 116.748 119.070 -0.233 0.000 2.862 93 H HA -0.116 4.439 4.556 -0.002 0.000 0.290 93 H C -0.519 174.313 175.328 -0.826 0.000 1.211 93 H CA 0.797 56.593 56.048 -0.419 0.000 1.140 93 H CB -2.782 26.831 29.762 -0.248 0.000 1.341 93 H HN 0.307 nan 8.280 nan 0.000 0.392 94 T N 1.781 116.041 114.554 -0.489 0.000 2.727 94 T HA 0.186 4.534 4.350 -0.002 0.000 0.298 94 T C 1.188 175.756 174.700 -0.219 0.000 0.942 94 T CA -0.449 61.448 62.100 -0.339 0.000 0.997 94 T CB 0.709 69.481 68.868 -0.160 0.000 0.917 94 T HN 0.358 nan 8.240 nan 0.000 0.487 95 H N 1.456 120.671 119.070 0.242 0.000 2.582 95 H HA 0.334 4.889 4.556 -0.002 0.000 0.269 95 H C 0.398 175.933 175.328 0.345 0.000 0.962 95 H CA 0.223 56.495 56.048 0.375 0.000 1.230 95 H CB 0.687 30.667 29.762 0.363 0.000 1.445 95 H HN 0.271 nan 8.280 nan 0.000 0.528 96 V N 1.428 121.561 119.914 0.366 0.000 2.733 96 V HA 0.324 4.443 4.120 -0.002 0.000 0.306 96 V C -0.640 175.464 176.094 0.016 0.000 1.084 96 V CA -0.808 61.527 62.300 0.058 0.000 0.905 96 V CB 3.082 34.901 31.823 -0.007 0.000 1.010 96 V HN -0.165 nan 8.190 nan 0.000 0.424 97 V N 4.621 124.426 119.914 -0.183 0.000 2.577 97 V HA 0.565 4.683 4.120 -0.002 0.000 0.303 97 V C -1.123 174.734 176.094 -0.395 0.000 1.042 97 V CA -0.533 61.702 62.300 -0.109 0.000 0.872 97 V CB 1.904 33.785 31.823 0.097 0.000 0.998 97 V HN 0.689 nan 8.190 nan 0.000 0.423 98 F N 2.868 122.742 119.950 -0.127 0.000 2.385 98 F HA 0.470 4.996 4.527 -0.002 0.000 0.360 98 F C 0.489 175.934 175.800 -0.591 0.000 1.122 98 F CA -0.514 57.284 58.000 -0.336 0.000 1.090 98 F CB 1.028 39.769 39.000 -0.431 0.000 1.150 98 F HN 0.348 nan 8.300 nan 0.000 0.472 99 C N 4.745 123.858 119.300 -0.313 0.000 2.347 99 C HA 0.539 4.998 4.460 -0.002 0.000 0.353 99 C C 0.076 174.891 174.990 -0.291 0.000 1.273 99 C CA -0.951 57.906 59.018 -0.268 0.000 1.861 99 C CB -1.027 26.660 27.740 -0.088 0.000 2.420 99 C HN 0.530 nan 8.230 nan 0.000 0.542 100 F N 1.104 121.109 119.950 0.091 0.000 2.408 100 F HA 0.379 4.904 4.527 -0.002 0.000 0.325 100 F C 1.955 177.785 175.800 0.050 0.000 1.082 100 F CA -0.767 57.273 58.000 0.066 0.000 1.032 100 F CB 0.558 39.594 39.000 0.061 0.000 1.259 100 F HN 0.658 nan 8.300 nan 0.000 0.503 101 T N -3.305 111.408 114.554 0.265 0.000 3.007 101 T HA -0.156 4.193 4.350 -0.002 0.000 0.270 101 T C 0.917 175.689 174.700 0.120 0.000 1.107 101 T CA 1.197 63.384 62.100 0.146 0.000 1.118 101 T CB -0.549 68.382 68.868 0.105 0.000 0.889 101 T HN 0.616 nan 8.240 nan 0.000 0.506 102 D N 0.809 121.296 120.400 0.144 0.000 2.328 102 D HA 0.214 4.853 4.640 -0.002 0.000 0.226 102 D C 1.620 177.986 176.300 0.109 0.000 1.066 102 D CA 0.442 54.503 54.000 0.101 0.000 0.861 102 D CB -0.733 40.108 40.800 0.068 0.000 0.912 102 D HN 0.559 nan 8.370 nan 0.000 0.521 103 G N 0.095 108.974 108.800 0.130 0.000 2.176 103 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.253 103 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.253 103 G C 0.420 175.399 174.900 0.132 0.000 0.979 103 G CA 0.553 45.717 45.100 0.107 0.000 0.641 103 G HN 0.842 nan 8.290 nan 0.000 0.530 104 S N -0.785 115.037 115.700 0.203 0.000 2.730 104 S HA 0.831 5.299 4.470 -0.002 0.000 0.284 104 S C -0.317 174.476 174.600 0.322 0.000 1.153 104 S CA -0.180 58.170 58.200 0.251 0.000 0.995 104 S CB 2.581 65.936 63.200 0.259 0.000 1.058 104 S HN 0.456 nan 8.310 nan 0.000 0.552 105 E N -0.274 120.096 120.200 0.284 0.000 2.366 105 E HA 0.383 4.732 4.350 -0.002 0.000 0.278 105 E C -1.725 175.020 176.600 0.241 0.000 0.923 105 E CA -0.650 55.817 56.400 0.111 0.000 0.761 105 E CB 2.146 31.893 29.700 0.078 0.000 1.231 105 E HN 0.544 nan 8.360 nan 0.000 0.443 106 L N 2.886 124.213 121.223 0.173 0.000 2.287 106 L HA 0.525 4.864 4.340 -0.002 0.000 0.287 106 L C -1.057 176.058 176.870 0.408 0.000 1.022 106 L CA -0.536 54.532 54.840 0.380 0.000 0.814 106 L CB 0.632 42.921 42.059 0.383 0.000 1.217 106 L HN 0.465 nan 8.230 nan 0.000 0.420 107 R N 3.915 124.646 120.500 0.385 0.000 2.445 107 R HA 0.329 4.668 4.340 -0.002 0.000 0.308 107 R C -1.374 175.147 176.300 0.368 0.000 0.961 107 R CA -0.342 55.944 56.100 0.310 0.000 0.862 107 R CB 1.715 32.113 30.300 0.163 0.000 1.144 107 R HN 0.456 nan 8.270 nan 0.000 0.447 108 Y N 2.536 122.941 120.300 0.175 0.000 2.331 108 Y HA 0.483 5.032 4.550 -0.002 0.000 0.338 108 Y C -0.553 175.317 175.900 -0.049 0.000 0.976 108 Y CA -0.643 57.434 58.100 -0.039 0.000 1.137 108 Y CB 0.945 39.413 38.460 0.014 0.000 1.172 108 Y HN 0.411 nan 8.280 nan 0.000 0.478 109 R N 4.176 124.226 120.500 -0.750 0.000 2.637 109 R HA 0.372 4.710 4.340 -0.002 0.000 0.291 109 R C -1.785 174.081 176.300 -0.723 0.000 0.963 109 R CA -0.968 54.784 56.100 -0.580 0.000 0.901 109 R CB 1.618 31.738 30.300 -0.300 0.000 1.160 109 R HN 0.644 nan 8.270 nan 0.000 0.457 110 D N 2.282 122.448 120.400 -0.390 0.000 2.333 110 D HA -0.019 4.620 4.640 -0.002 0.000 0.225 110 D C 0.110 176.377 176.300 -0.055 0.000 1.345 110 D CA -0.278 53.605 54.000 -0.194 0.000 0.971 110 D CB 2.007 42.783 40.800 -0.040 0.000 1.451 110 D HN 0.279 nan 8.370 nan 0.000 0.561 111 V N 4.634 124.419 119.914 -0.214 0.000 2.490 111 V HA -0.130 3.989 4.120 -0.002 0.000 0.250 111 V C 2.005 177.904 176.094 -0.325 0.000 1.061 111 V CA 1.975 64.001 62.300 -0.458 0.000 1.064 111 V CB -0.048 31.432 31.823 -0.572 0.000 0.670 111 V HN 0.374 nan 8.190 nan 0.000 0.461 112 R N 0.522 120.875 120.500 -0.245 0.000 2.240 112 R HA 0.119 4.458 4.340 -0.002 0.000 0.203 112 R C 1.176 177.387 176.300 -0.148 0.000 1.011 112 R CA 0.515 56.443 56.100 -0.287 0.000 1.007 112 R CB -0.216 29.814 30.300 -0.449 0.000 0.911 112 R HN 0.609 nan 8.270 nan 0.000 0.468 113 K N -1.062 119.303 120.400 -0.057 0.000 3.071 113 K HA -0.211 4.108 4.320 -0.002 0.000 0.265 113 K C -0.244 176.552 176.600 0.327 0.000 1.060 113 K CA 0.586 56.873 56.287 0.002 0.000 0.767 113 K CB -1.476 30.772 32.500 -0.419 0.000 1.241 113 K HN 0.120 nan 8.250 nan 0.000 0.486 114 F N 0.270 120.261 119.950 0.067 0.000 2.746 114 F HA 0.161 4.687 4.527 -0.002 0.000 0.297 114 F C 1.990 177.884 175.800 0.157 0.000 1.113 114 F CA 0.195 58.252 58.000 0.096 0.000 1.367 114 F CB 0.187 39.229 39.000 0.070 0.000 1.111 114 F HN 0.191 nan 8.300 nan 0.000 0.590 115 G N 0.205 109.255 108.800 0.416 0.000 2.636 115 G HA2 0.391 4.350 3.960 -0.002 0.000 0.246 115 G HA3 0.391 4.350 3.960 -0.002 0.000 0.246 115 G C -0.242 174.804 174.900 0.244 0.000 1.216 115 G CA 0.202 45.528 45.100 0.377 0.000 0.854 115 G HN 0.204 nan 8.290 nan 0.000 0.572 116 T N -2.067 112.625 114.554 0.229 0.000 2.903 116 T HA 0.714 5.063 4.350 -0.002 0.000 0.299 116 T C -0.455 174.371 174.700 0.210 0.000 1.093 116 T CA -0.879 61.335 62.100 0.189 0.000 1.002 116 T CB 1.899 70.953 68.868 0.310 0.000 1.127 116 T HN 0.416 nan 8.240 nan 0.000 0.488 117 M N 2.004 121.663 119.600 0.100 0.000 2.327 117 M HA 0.457 4.936 4.480 -0.002 0.000 0.298 117 M C -1.613 174.758 176.300 0.118 0.000 1.065 117 M CA -0.548 54.870 55.300 0.197 0.000 0.916 117 M CB 2.250 34.927 32.600 0.128 0.000 1.630 117 M HN 0.803 nan 8.290 nan 0.000 0.442 118 H N 0.768 119.988 119.070 0.250 0.000 2.667 118 H HA 0.674 5.229 4.556 -0.002 0.000 0.353 118 H C -1.233 174.154 175.328 0.097 0.000 1.072 118 H CA -0.548 55.589 56.048 0.148 0.000 1.214 118 H CB 2.033 31.879 29.762 0.141 0.000 1.600 118 H HN 0.331 nan 8.280 nan 0.000 0.527 119 V N 4.270 124.224 119.914 0.067 0.000 2.555 119 V HA 0.470 4.588 4.120 -0.002 0.000 0.302 119 V C -1.109 174.858 176.094 -0.212 0.000 1.038 119 V CA -0.589 61.696 62.300 -0.024 0.000 0.887 119 V CB 0.943 32.691 31.823 -0.125 0.000 0.991 119 V HN 0.689 nan 8.190 nan 0.000 0.434 120 Y N 1.160 121.552 120.300 0.155 0.000 2.625 120 Y HA 0.684 5.233 4.550 -0.002 0.000 0.338 120 Y C 0.397 176.331 175.900 0.057 0.000 1.123 120 Y CA -0.831 57.333 58.100 0.107 0.000 1.046 120 Y CB 1.649 40.120 38.460 0.018 0.000 1.299 120 Y HN 0.722 nan 8.280 nan 0.000 0.464 121 A N 1.577 124.540 122.820 0.239 0.000 2.540 121 A HA 0.125 4.443 4.320 -0.002 0.000 0.239 121 A C 1.059 178.712 177.584 0.115 0.000 1.061 121 A CA -0.054 52.060 52.037 0.128 0.000 0.758 121 A CB 0.180 19.236 19.000 0.093 0.000 0.991 121 A HN 0.968 nan 8.150 nan 0.000 0.502 122 K N 1.006 121.452 120.400 0.077 0.000 2.059 122 K HA -0.208 4.110 4.320 -0.002 0.000 0.212 122 K C 1.835 178.452 176.600 0.028 0.000 1.050 122 K CA 1.974 58.295 56.287 0.057 0.000 0.927 122 K CB -0.048 32.475 32.500 0.038 0.000 0.714 122 K HN 0.911 nan 8.250 nan 0.000 0.447 123 E N 0.712 120.922 120.200 0.017 0.000 2.409 123 E HA -0.197 4.152 4.350 -0.002 0.000 0.198 123 E C 1.003 177.583 176.600 -0.032 0.000 1.024 123 E CA 1.106 57.502 56.400 -0.007 0.000 0.861 123 E CB 0.105 29.802 29.700 -0.004 0.000 0.788 123 E HN 0.299 nan 8.360 nan 0.000 0.521 124 E N 0.494 120.672 120.200 -0.036 0.000 2.364 124 E HA 0.192 4.541 4.350 -0.002 0.000 0.196 124 E C 1.894 178.362 176.600 -0.220 0.000 0.990 124 E CA 0.812 57.141 56.400 -0.119 0.000 0.886 124 E CB 0.215 29.844 29.700 -0.119 0.000 0.866 124 E HN 0.345 nan 8.360 nan 0.000 0.493 125 A N 1.771 124.523 122.820 -0.114 0.000 1.908 125 A HA -0.199 4.119 4.320 -0.002 0.000 0.218 125 A C 1.623 179.094 177.584 -0.188 0.000 1.181 125 A CA 1.791 53.746 52.037 -0.137 0.000 0.627 125 A CB -0.367 18.661 19.000 0.046 0.000 0.818 125 A HN 0.034 nan 8.150 nan 0.000 0.445 126 D N -0.730 119.593 120.400 -0.128 0.000 2.348 126 D HA -0.034 4.605 4.640 -0.002 0.000 0.216 126 D C 1.437 177.648 176.300 -0.148 0.000 0.970 126 D CA 0.757 54.684 54.000 -0.121 0.000 0.889 126 D CB -0.129 40.627 40.800 -0.073 0.000 0.912 126 D HN 0.537 nan 8.370 nan 0.000 0.524 127 R N -0.266 120.121 120.500 -0.188 0.000 2.468 127 R HA 0.247 4.586 4.340 -0.002 0.000 0.280 127 R C 0.565 176.715 176.300 -0.249 0.000 0.963 127 R CA -0.238 55.753 56.100 -0.181 0.000 1.083 127 R CB 0.887 31.099 30.300 -0.147 0.000 1.200 127 R HN -0.147 nan 8.270 nan 0.000 0.541 128 R N 0.235 120.516 120.500 -0.365 0.000 2.930 128 R HA 0.462 4.800 4.340 -0.002 0.000 0.257 128 R C -2.826 173.267 176.300 -0.346 0.000 1.107 128 R CA -2.541 53.285 56.100 -0.458 0.000 0.999 128 R CB 0.577 30.237 30.300 -1.066 0.000 1.209 128 R HN -0.210 nan 8.270 nan 0.000 0.486 129 P HA 0.135 nan 4.420 nan 0.000 0.275 129 P C -1.903 175.174 177.300 -0.371 0.000 1.228 129 P CA -0.994 61.977 63.100 -0.215 0.000 0.786 129 P CB 0.584 32.249 31.700 -0.059 0.000 0.927 130 P HA 0.138 nan 4.420 nan 0.000 0.267 130 P C 0.727 177.696 177.300 -0.552 0.000 1.289 130 P CA 0.457 63.253 63.100 -0.506 0.000 0.866 130 P CB 0.339 31.713 31.700 -0.543 0.000 1.309 131 L N -0.764 120.160 121.223 -0.498 0.000 2.341 131 L HA 0.095 4.434 4.340 -0.002 0.000 0.214 131 L C 2.633 179.383 176.870 -0.200 0.000 1.115 131 L CA 0.753 55.367 54.840 -0.376 0.000 0.820 131 L CB -0.868 41.023 42.059 -0.280 0.000 0.944 131 L HN -0.080 nan 8.230 nan 0.000 0.452 132 A N 0.318 123.023 122.820 -0.191 0.000 1.892 132 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 132 A C 1.933 179.472 177.584 -0.075 0.000 1.188 132 A CA 1.719 53.678 52.037 -0.131 0.000 0.631 132 A CB -0.272 18.646 19.000 -0.136 0.000 0.822 132 A HN 0.282 nan 8.150 nan 0.000 0.447 133 E N -0.753 119.414 120.200 -0.055 0.000 2.437 133 E HA 0.196 4.545 4.350 -0.002 0.000 0.189 133 E C -0.293 176.313 176.600 0.009 0.000 1.054 133 E CA -0.437 55.953 56.400 -0.016 0.000 0.874 133 E CB -0.361 29.338 29.700 -0.003 0.000 1.011 133 E HN 0.401 nan 8.360 nan 0.000 0.474 134 L N 1.079 122.305 121.223 0.006 0.000 2.559 134 L HA 0.151 4.489 4.340 -0.002 0.000 0.274 134 L C 0.988 177.887 176.870 0.048 0.000 1.205 134 L CA 0.391 55.260 54.840 0.049 0.000 0.907 134 L CB 0.410 42.504 42.059 0.058 0.000 1.153 134 L HN 0.087 nan 8.230 nan 0.000 0.490 135 G N 5.524 114.360 108.800 0.060 0.000 2.621 135 G HA2 0.380 4.338 3.960 -0.002 0.000 0.271 135 G HA3 0.380 4.338 3.960 -0.002 0.000 0.271 135 G C -2.534 172.400 174.900 0.056 0.000 1.236 135 G CA -0.857 44.278 45.100 0.058 0.000 0.958 135 G HN 0.651 nan 8.290 nan 0.000 0.512 136 P HA 0.107 nan 4.420 nan 0.000 0.269 136 P C -0.320 177.005 177.300 0.041 0.000 1.215 136 P CA -0.237 62.915 63.100 0.087 0.000 0.780 136 P CB 0.856 32.656 31.700 0.167 0.000 0.898 137 E N 3.351 123.582 120.200 0.052 0.000 2.465 137 E HA -0.009 4.340 4.350 -0.002 0.000 0.260 137 E C -1.202 175.404 176.600 0.010 0.000 0.980 137 E CA -1.443 54.972 56.400 0.025 0.000 0.927 137 E CB 0.085 29.809 29.700 0.041 0.000 0.934 137 E HN 0.385 nan 8.360 nan 0.000 0.459 138 P HA -0.113 nan 4.420 nan 0.000 0.220 138 P C 0.788 178.153 177.300 0.108 0.000 1.148 138 P CA 0.988 63.992 63.100 -0.159 0.000 0.803 138 P CB 0.329 31.954 31.700 -0.124 0.000 0.782 139 L N -0.082 121.186 121.223 0.075 0.000 2.783 139 L HA 0.169 4.508 4.340 -0.002 0.000 0.236 139 L C 1.134 178.066 176.870 0.103 0.000 1.225 139 L CA -0.286 54.608 54.840 0.089 0.000 1.026 139 L CB -0.408 41.673 42.059 0.037 0.000 1.314 139 L HN 0.007 nan 8.230 nan 0.000 0.489 140 S N -2.242 113.543 115.700 0.142 0.000 2.664 140 S HA 0.548 5.017 4.470 -0.002 0.000 0.304 140 S C -2.100 172.590 174.600 0.150 0.000 1.099 140 S CA -1.283 56.989 58.200 0.120 0.000 1.003 140 S CB 1.919 65.180 63.200 0.101 0.000 1.092 140 S HN -0.167 nan 8.310 nan 0.000 0.525 141 P HA 0.165 nan 4.420 nan 0.000 0.226 141 P C 1.215 178.562 177.300 0.077 0.000 1.153 141 P CA 1.019 64.165 63.100 0.077 0.000 0.777 141 P CB -0.143 31.583 31.700 0.042 0.000 0.794 142 A N -0.977 121.903 122.820 0.100 0.000 2.121 142 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 142 A C 0.900 178.585 177.584 0.168 0.000 1.154 142 A CA 0.276 52.373 52.037 0.100 0.000 0.679 142 A CB -1.373 17.682 19.000 0.092 0.000 0.795 142 A HN 0.269 nan 8.150 nan 0.000 0.458 143 F N 2.144 122.140 119.950 0.076 0.000 2.368 143 F HA 0.443 4.969 4.527 -0.001 0.000 0.362 143 F C 0.450 176.373 175.800 0.205 0.000 1.137 143 F CA -0.358 57.709 58.000 0.112 0.000 1.161 143 F CB 0.446 39.504 39.000 0.096 0.000 1.265 143 F HN 0.136 nan 8.300 nan 0.000 0.530 144 S N 5.000 120.508 115.700 -0.320 0.000 2.638 144 S HA 0.581 5.049 4.470 -0.002 0.000 0.302 144 S C -2.343 171.854 174.600 -0.672 0.000 1.096 144 S CA -1.579 56.324 58.200 -0.494 0.000 0.953 144 S CB 2.034 65.067 63.200 -0.279 0.000 1.107 144 S HN 0.325 nan 8.310 nan 0.000 0.503 145 P HA -0.047 nan 4.420 nan 0.000 0.215 145 P C 1.653 178.785 177.300 -0.281 0.000 1.153 145 P CA 2.157 64.949 63.100 -0.512 0.000 0.853 145 P CB -0.248 31.182 31.700 -0.450 0.000 0.788 146 A N -0.614 122.058 122.820 -0.247 0.000 1.892 146 A HA -0.212 4.106 4.320 -0.002 0.000 0.218 146 A C 2.368 179.884 177.584 -0.114 0.000 1.188 146 A CA 2.215 54.164 52.037 -0.147 0.000 0.631 146 A CB -1.783 17.144 19.000 -0.121 0.000 0.822 146 A HN 0.050 nan 8.150 nan 0.000 0.447 147 V N -0.531 119.305 119.914 -0.130 0.000 2.358 147 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 147 V C 2.482 178.555 176.094 -0.035 0.000 1.047 147 V CA 1.885 64.150 62.300 -0.059 0.000 1.035 147 V CB -0.707 31.103 31.823 -0.021 0.000 0.658 147 V HN 0.584 nan 8.190 nan 0.000 0.452 148 L N 0.885 122.049 121.223 -0.099 0.000 2.046 148 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 148 L C 2.449 179.311 176.870 -0.013 0.000 1.077 148 L CA 2.323 57.152 54.840 -0.018 0.000 0.747 148 L CB -0.985 41.031 42.059 -0.071 0.000 0.896 148 L HN 0.224 nan 8.230 nan 0.000 0.432 149 A N -0.971 121.819 122.820 -0.050 0.000 1.902 149 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 149 A C 2.304 179.878 177.584 -0.018 0.000 1.181 149 A CA 1.699 53.716 52.037 -0.034 0.000 0.623 149 A CB -0.697 18.273 19.000 -0.051 0.000 0.818 149 A HN 0.533 nan 8.150 nan 0.000 0.443 150 E N -0.006 120.182 120.200 -0.019 0.000 2.077 150 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 150 E C 2.155 178.759 176.600 0.006 0.000 0.989 150 E CA 0.969 57.364 56.400 -0.008 0.000 0.800 150 E CB -0.193 29.502 29.700 -0.009 0.000 0.746 150 E HN 0.378 nan 8.360 nan 0.000 0.452 151 R N 0.066 120.576 120.500 0.018 0.000 2.073 151 R HA 0.048 4.387 4.340 -0.002 0.000 0.229 151 R C 2.259 178.573 176.300 0.024 0.000 1.120 151 R CA 1.042 57.160 56.100 0.029 0.000 0.967 151 R CB -1.050 29.281 30.300 0.052 0.000 0.862 151 R HN 0.190 nan 8.270 nan 0.000 0.436 152 A N 1.434 124.266 122.820 0.021 0.000 1.877 152 A HA -0.048 4.270 4.320 -0.002 0.000 0.216 152 A C 1.588 179.178 177.584 0.009 0.000 1.186 152 A CA 1.743 53.790 52.037 0.016 0.000 0.620 152 A CB -0.758 18.250 19.000 0.012 0.000 0.822 152 A HN 0.213 nan 8.150 nan 0.000 0.443 153 V N -1.011 118.905 119.914 0.004 0.000 2.267 153 V HA 0.592 4.710 4.120 -0.002 0.000 0.254 153 V C 0.603 176.699 176.094 0.003 0.000 1.144 153 V CA 0.876 63.177 62.300 0.001 0.000 0.992 153 V CB -0.145 31.675 31.823 -0.004 0.000 1.199 153 V HN 0.294 nan 8.190 nan 0.000 0.493 154 K N 1.916 122.320 120.400 0.006 0.000 1.379 154 K HA 0.088 4.406 4.320 -0.002 0.000 0.097 154 K C 0.353 176.959 176.600 0.010 0.000 2.247 154 K CA 0.728 57.019 56.287 0.007 0.000 0.961 154 K CB -0.792 31.714 32.500 0.009 0.000 2.447 154 K HN 1.243 nan 8.250 nan 0.000 0.327 155 T N -0.670 113.891 114.554 0.012 0.000 2.924 155 T HA 0.619 4.968 4.350 -0.002 0.000 0.291 155 T C 0.743 175.449 174.700 0.011 0.000 1.045 155 T CA 0.596 62.704 62.100 0.013 0.000 1.015 155 T CB 1.962 70.842 68.868 0.019 0.000 1.103 155 T HN 0.287 nan 8.240 nan 0.000 0.496 156 K N 2.415 122.821 120.400 0.011 0.000 2.367 156 K HA 0.329 4.647 4.320 -0.002 0.000 0.194 156 K C 1.049 177.656 176.600 0.011 0.000 1.027 156 K CA 0.263 56.555 56.287 0.009 0.000 1.075 156 K CB -0.178 32.327 32.500 0.009 0.000 0.845 156 K HN 0.670 nan 8.250 nan 0.000 0.529 157 R N 1.301 121.810 120.500 0.015 0.000 2.637 157 R HA 0.239 4.578 4.340 -0.002 0.000 0.269 157 R C 0.711 177.021 176.300 0.017 0.000 1.089 157 R CA 0.309 56.420 56.100 0.018 0.000 1.177 157 R CB 0.905 31.219 30.300 0.024 0.000 1.091 157 R HN 0.485 nan 8.270 nan 0.000 0.540 158 S N -0.194 115.517 115.700 0.018 0.000 2.580 158 S HA -0.037 4.432 4.470 -0.002 0.000 0.266 158 S C 1.584 176.199 174.600 0.025 0.000 1.354 158 S CA -0.358 57.852 58.200 0.017 0.000 1.008 158 S CB 0.859 64.070 63.200 0.018 0.000 0.898 158 S HN 0.523 nan 8.310 nan 0.000 0.555 159 V N -0.007 119.921 119.914 0.023 0.000 2.407 159 V HA -0.111 4.008 4.120 -0.002 0.000 0.248 159 V C 2.442 178.564 176.094 0.048 0.000 1.055 159 V CA 1.967 64.286 62.300 0.031 0.000 1.049 159 V CB -1.379 30.460 31.823 0.027 0.000 0.662 159 V HN 0.987 nan 8.190 nan 0.000 0.455 160 K N 1.417 121.850 120.400 0.056 0.000 2.026 160 K HA -0.031 4.288 4.320 -0.002 0.000 0.208 160 K C 2.244 178.891 176.600 0.079 0.000 1.048 160 K CA 1.775 58.111 56.287 0.082 0.000 0.929 160 K CB -0.743 31.810 32.500 0.089 0.000 0.713 160 K HN 0.516 nan 8.250 nan 0.000 0.439 161 A N 0.958 123.815 122.820 0.061 0.000 1.940 161 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 161 A C 2.096 179.714 177.584 0.057 0.000 1.176 161 A CA 1.620 53.691 52.037 0.058 0.000 0.631 161 A CB -0.705 18.321 19.000 0.045 0.000 0.814 161 A HN 0.418 nan 8.150 nan 0.000 0.446 162 L N -1.041 120.212 121.223 0.050 0.000 2.017 162 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 162 L C 2.107 179.005 176.870 0.047 0.000 1.073 162 L CA 1.646 56.514 54.840 0.047 0.000 0.745 162 L CB -0.427 41.657 42.059 0.042 0.000 0.894 162 L HN 0.259 nan 8.230 nan 0.000 0.432 163 L N -0.819 120.431 121.223 0.045 0.000 2.201 163 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 163 L C 2.230 179.146 176.870 0.076 0.000 1.105 163 L CA 1.418 56.268 54.840 0.016 0.000 0.775 163 L CB -0.773 41.289 42.059 0.004 0.000 0.913 163 L HN 0.253 nan 8.230 nan 0.000 0.440 164 L N -0.984 120.302 121.223 0.104 0.000 2.478 164 L HA -0.057 4.281 4.340 -0.002 0.000 0.223 164 L C 0.490 177.415 176.870 0.093 0.000 1.140 164 L CA 0.084 54.996 54.840 0.120 0.000 0.842 164 L CB -0.250 41.875 42.059 0.110 0.000 0.953 164 L HN 0.174 nan 8.230 nan 0.000 0.452 165 D N -0.097 120.346 120.400 0.073 0.000 2.338 165 D HA -0.001 4.638 4.640 -0.002 0.000 0.255 165 D C 1.327 177.666 176.300 0.065 0.000 1.237 165 D CA -0.261 53.778 54.000 0.064 0.000 0.883 165 D CB 1.208 42.040 40.800 0.054 0.000 1.087 165 D HN 0.273 nan 8.370 nan 0.000 0.485 166 C N 1.826 121.173 119.300 0.079 0.000 2.409 166 C HA -0.128 4.331 4.460 -0.002 0.000 0.284 166 C C 2.205 177.241 174.990 0.077 0.000 1.354 166 C CA 1.029 60.103 59.018 0.092 0.000 1.787 166 C CB -1.784 26.036 27.740 0.133 0.000 1.900 166 C HN 0.704 nan 8.230 nan 0.000 0.520 167 T N -1.437 113.155 114.554 0.064 0.000 3.055 167 T HA 0.045 4.394 4.350 -0.002 0.000 0.265 167 T C 1.486 176.221 174.700 0.057 0.000 1.111 167 T CA 1.296 63.428 62.100 0.054 0.000 1.118 167 T CB -0.409 68.486 68.868 0.044 0.000 0.909 167 T HN 0.442 nan 8.240 nan 0.000 0.501 168 V N 0.267 120.215 119.914 0.056 0.000 2.426 168 V HA 0.324 4.443 4.120 -0.002 0.000 0.242 168 V C 0.983 177.109 176.094 0.053 0.000 1.036 168 V CA 0.610 62.953 62.300 0.072 0.000 1.044 168 V CB 0.556 32.421 31.823 0.069 0.000 0.688 168 V HN 0.487 nan 8.190 nan 0.000 0.462 169 V N -0.758 119.136 119.914 -0.034 0.000 2.969 169 V HA 0.799 4.917 4.120 -0.002 0.000 0.304 169 V C -0.961 175.087 176.094 -0.078 0.000 1.192 169 V CA -0.515 61.669 62.300 -0.194 0.000 0.962 169 V CB 1.830 33.264 31.823 -0.648 0.000 1.045 169 V HN 0.266 nan 8.190 nan 0.000 0.428 170 A N 4.225 127.015 122.820 -0.051 0.000 2.396 170 A HA 0.604 4.922 4.320 -0.002 0.000 0.279 170 A C 1.321 178.944 177.584 0.066 0.000 1.165 170 A CA 0.570 52.635 52.037 0.046 0.000 0.824 170 A CB -0.199 18.845 19.000 0.073 0.000 1.100 170 A HN 2.649 nan 8.150 nan 0.000 0.516 171 G N 1.447 110.306 108.800 0.099 0.000 2.176 171 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.252 171 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.252 171 G C -0.057 174.899 174.900 0.093 0.000 1.024 171 G CA 0.369 45.518 45.100 0.081 0.000 0.755 171 G HN 0.968 nan 8.290 nan 0.000 0.507 172 F N 2.483 122.420 119.950 -0.020 0.000 2.439 172 F HA 0.530 5.056 4.527 -0.002 0.000 0.356 172 F C 1.232 177.078 175.800 0.076 0.000 1.161 172 F CA 0.250 58.255 58.000 0.008 0.000 1.151 172 F CB 0.191 39.156 39.000 -0.059 0.000 1.222 172 F HN 0.238 nan 8.300 nan 0.000 0.558 173 G N 3.878 112.683 108.800 0.009 0.000 2.634 173 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.255 173 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.255 173 G C 0.799 175.692 174.900 -0.013 0.000 1.205 173 G CA -0.456 44.652 45.100 0.013 0.000 0.884 173 G HN 0.645 nan 8.290 nan 0.000 0.549 174 N N -0.375 118.315 118.700 -0.016 0.000 2.061 174 N HA -0.182 4.557 4.740 -0.002 0.000 0.193 174 N C 2.183 177.626 175.510 -0.112 0.000 1.030 174 N CA 1.623 54.692 53.050 0.031 0.000 0.856 174 N CB -0.219 38.328 38.487 0.100 0.000 1.023 174 N HN 0.530 nan 8.380 nan 0.000 0.424 175 I N -0.823 119.415 120.570 -0.554 0.000 2.226 175 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 175 I C 1.275 177.073 176.117 -0.532 0.000 1.100 175 I CA 1.340 62.074 61.300 -0.943 0.000 1.374 175 I CB -0.142 37.006 38.000 -1.420 0.000 1.057 175 I HN 0.232 nan 8.210 nan 0.000 0.413 176 Y N -0.447 119.691 120.300 -0.269 0.000 2.373 176 Y HA -0.147 4.401 4.550 -0.002 0.000 0.293 176 Y C 2.422 178.396 175.900 0.124 0.000 1.129 176 Y CA 0.974 58.908 58.100 -0.277 0.000 1.226 176 Y CB -0.385 37.521 38.460 -0.923 0.000 1.000 176 Y HN -0.001 nan 8.280 nan 0.000 0.549 177 V N 0.105 120.229 119.914 0.350 0.000 2.307 177 V HA -0.277 3.842 4.120 -0.002 0.000 0.245 177 V C 1.672 177.977 176.094 0.353 0.000 1.045 177 V CA 2.128 64.730 62.300 0.503 0.000 1.024 177 V CB -0.467 31.579 31.823 0.373 0.000 0.651 177 V HN 0.344 nan 8.190 nan 0.000 0.449 178 D N -0.394 120.185 120.400 0.299 0.000 2.117 178 D HA -0.131 4.507 4.640 -0.002 0.000 0.197 178 D C 2.304 178.812 176.300 0.346 0.000 0.987 178 D CA 0.983 55.184 54.000 0.335 0.000 0.829 178 D CB -0.199 40.852 40.800 0.418 0.000 0.961 178 D HN 0.400 nan 8.370 nan 0.000 0.460 179 E N 0.390 120.772 120.200 0.304 0.000 2.077 179 E HA -0.068 4.280 4.350 -0.002 0.000 0.193 179 E C 2.202 179.041 176.600 0.399 0.000 0.989 179 E CA 0.611 57.223 56.400 0.354 0.000 0.800 179 E CB -0.261 29.616 29.700 0.295 0.000 0.746 179 E HN 0.150 nan 8.360 nan 0.000 0.452 180 S N 1.022 116.950 115.700 0.380 0.000 2.383 180 S HA -0.091 4.378 4.470 -0.002 0.000 0.227 180 S C 1.899 176.644 174.600 0.242 0.000 1.026 180 S CA 0.490 58.890 58.200 0.332 0.000 0.981 180 S CB -0.072 63.369 63.200 0.401 0.000 0.818 180 S HN 0.078 nan 8.310 nan 0.000 0.472 181 L N 0.709 122.085 121.223 0.254 0.000 2.056 181 L HA 0.072 4.410 4.340 -0.002 0.000 0.207 181 L C 1.948 178.918 176.870 0.166 0.000 1.078 181 L CA 1.419 56.369 54.840 0.182 0.000 0.749 181 L CB -1.360 40.816 42.059 0.195 0.000 0.901 181 L HN 0.331 nan 8.230 nan 0.000 0.433 182 F N 0.754 120.777 119.950 0.123 0.000 2.102 182 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 182 F C 2.598 178.392 175.800 -0.010 0.000 1.105 182 F CA 1.491 59.537 58.000 0.077 0.000 1.239 182 F CB -0.223 38.837 39.000 0.100 0.000 0.991 182 F HN -0.039 nan 8.300 nan 0.000 0.474 183 R N 0.113 120.620 120.500 0.011 0.000 2.152 183 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 183 R C 2.128 178.325 176.300 -0.172 0.000 1.117 183 R CA 1.042 57.050 56.100 -0.153 0.000 0.981 183 R CB -0.594 29.747 30.300 0.068 0.000 0.870 183 R HN 0.405 nan 8.270 nan 0.000 0.451 184 A N -0.258 122.510 122.820 -0.086 0.000 2.238 184 A HA 0.266 4.585 4.320 -0.002 0.000 0.210 184 A C 1.369 178.887 177.584 -0.110 0.000 1.179 184 A CA 0.580 52.579 52.037 -0.064 0.000 0.827 184 A CB 0.141 19.144 19.000 0.004 0.000 0.856 184 A HN 0.384 nan 8.150 nan 0.000 0.488 185 G N -0.690 107.997 108.800 -0.188 0.000 2.147 185 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 185 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 185 G C -0.040 174.813 174.900 -0.078 0.000 1.005 185 G CA 0.413 45.410 45.100 -0.173 0.000 0.713 185 G HN 0.486 nan 8.290 nan 0.000 0.515 186 I N 0.597 121.145 120.570 -0.037 0.000 2.378 186 I HA 0.414 4.582 4.170 -0.002 0.000 0.291 186 I C 0.871 176.993 176.117 0.009 0.000 0.992 186 I CA -1.080 60.214 61.300 -0.009 0.000 1.154 186 I CB 1.556 39.559 38.000 0.004 0.000 1.315 186 I HN -0.063 nan 8.210 nan 0.000 0.448 187 L N 8.244 129.451 121.223 -0.027 0.000 2.456 187 L HA 0.141 4.480 4.340 -0.002 0.000 0.272 187 L C -1.060 175.777 176.870 -0.056 0.000 1.189 187 L CA -1.107 53.683 54.840 -0.082 0.000 0.846 187 L CB 0.550 42.513 42.059 -0.160 0.000 1.111 187 L HN 0.434 nan 8.230 nan 0.000 0.475 188 P HA -0.116 nan 4.420 nan 0.000 0.217 188 P C 1.163 178.449 177.300 -0.023 0.000 1.150 188 P CA 1.206 64.311 63.100 0.008 0.000 0.832 188 P CB 0.182 31.921 31.700 0.065 0.000 0.787 189 G N -0.191 108.557 108.800 -0.087 0.000 2.848 189 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.208 189 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.208 189 G C 0.877 175.749 174.900 -0.047 0.000 1.152 189 G CA -0.215 44.847 45.100 -0.064 0.000 0.789 189 G HN 0.137 nan 8.290 nan 0.000 0.531 190 R N 0.858 121.331 120.500 -0.046 0.000 2.522 190 R HA 0.115 4.454 4.340 -0.002 0.000 0.284 190 R C -2.554 173.739 176.300 -0.012 0.000 1.032 190 R CA -1.569 54.513 56.100 -0.030 0.000 1.049 190 R CB 0.188 30.473 30.300 -0.025 0.000 0.956 190 R HN 0.037 nan 8.270 nan 0.000 0.422 191 P HA -0.032 nan 4.420 nan 0.000 0.264 191 P C 0.167 177.468 177.300 0.001 0.000 1.193 191 P CA 0.409 63.508 63.100 -0.002 0.000 0.763 191 P CB 0.757 32.455 31.700 -0.004 0.000 0.810 192 A N 5.026 127.851 122.820 0.008 0.000 1.908 192 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 192 A C 2.055 179.643 177.584 0.006 0.000 1.181 192 A CA 2.151 54.194 52.037 0.011 0.000 0.627 192 A CB -1.517 17.494 19.000 0.018 0.000 0.818 192 A HN 0.535 nan 8.150 nan 0.000 0.445 193 A N 0.153 122.975 122.820 0.004 0.000 2.121 193 A HA -0.002 4.316 4.320 -0.002 0.000 0.218 193 A C 2.296 179.879 177.584 -0.002 0.000 1.154 193 A CA 1.884 53.922 52.037 0.001 0.000 0.679 193 A CB -0.763 18.238 19.000 0.001 0.000 0.795 193 A HN 1.022 nan 8.150 nan 0.000 0.458 194 S N -0.516 115.182 115.700 -0.003 0.000 2.527 194 S HA 0.204 4.673 4.470 -0.002 0.000 0.222 194 S C 0.627 175.223 174.600 -0.008 0.000 0.985 194 S CA -0.290 57.906 58.200 -0.006 0.000 0.921 194 S CB -0.587 62.608 63.200 -0.008 0.000 0.772 194 S HN 0.389 nan 8.310 nan 0.000 0.529 195 L N 3.387 124.607 121.223 -0.006 0.000 2.456 195 L HA 0.262 4.601 4.340 -0.002 0.000 0.272 195 L C 1.044 177.908 176.870 -0.010 0.000 1.189 195 L CA -0.437 54.399 54.840 -0.007 0.000 0.846 195 L CB 0.470 42.527 42.059 -0.003 0.000 1.111 195 L HN 0.394 nan 8.230 nan 0.000 0.475 196 S N 1.293 116.985 115.700 -0.012 0.000 2.661 196 S HA 0.204 4.672 4.470 -0.002 0.000 0.265 196 S C 1.085 175.675 174.600 -0.018 0.000 1.225 196 S CA -0.524 57.667 58.200 -0.015 0.000 0.986 196 S CB 1.478 64.669 63.200 -0.015 0.000 1.008 196 S HN 0.577 nan 8.310 nan 0.000 0.565 197 S N 0.365 116.052 115.700 -0.021 0.000 2.368 197 S HA -0.105 4.363 4.470 -0.002 0.000 0.224 197 S C 2.059 176.643 174.600 -0.027 0.000 1.029 197 S CA 1.182 59.366 58.200 -0.028 0.000 0.988 197 S CB -0.546 62.636 63.200 -0.030 0.000 0.838 197 S HN 0.687 nan 8.310 nan 0.000 0.462 198 K N 1.319 121.706 120.400 -0.022 0.000 2.097 198 K HA -0.047 4.271 4.320 -0.002 0.000 0.206 198 K C 1.939 178.530 176.600 -0.015 0.000 1.049 198 K CA 1.440 57.715 56.287 -0.020 0.000 0.933 198 K CB -0.575 31.914 32.500 -0.018 0.000 0.717 198 K HN 0.608 nan 8.250 nan 0.000 0.442 199 E N -0.250 119.942 120.200 -0.014 0.000 2.047 199 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 199 E C 2.141 178.740 176.600 -0.002 0.000 0.987 199 E CA 1.454 57.848 56.400 -0.010 0.000 0.799 199 E CB -0.156 29.538 29.700 -0.010 0.000 0.752 199 E HN 0.281 nan 8.360 nan 0.000 0.449 200 I N 1.308 121.874 120.570 -0.007 0.000 2.118 200 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 200 I C 2.465 178.586 176.117 0.006 0.000 1.070 200 I CA 1.557 62.855 61.300 -0.004 0.000 1.327 200 I CB -1.045 36.940 38.000 -0.025 0.000 1.034 200 I HN 0.154 nan 8.210 nan 0.000 0.405 201 E N 0.587 120.778 120.200 -0.015 0.000 2.097 201 E HA -0.281 4.068 4.350 -0.002 0.000 0.196 201 E C 2.302 178.925 176.600 0.039 0.000 1.000 201 E CA 1.541 57.935 56.400 -0.011 0.000 0.804 201 E CB -0.034 29.647 29.700 -0.031 0.000 0.740 201 E HN 0.141 nan 8.360 nan 0.000 0.454 202 R N -0.075 120.439 120.500 0.024 0.000 2.073 202 R HA -0.053 4.285 4.340 -0.002 0.000 0.229 202 R C 2.146 178.473 176.300 0.045 0.000 1.120 202 R CA 1.043 57.160 56.100 0.027 0.000 0.967 202 R CB -0.806 29.496 30.300 0.003 0.000 0.862 202 R HN 0.311 nan 8.270 nan 0.000 0.436 203 L N 0.492 121.741 121.223 0.044 0.000 2.017 203 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 203 L C 2.310 179.215 176.870 0.058 0.000 1.073 203 L CA 2.231 57.100 54.840 0.049 0.000 0.745 203 L CB -1.088 40.995 42.059 0.041 0.000 0.894 203 L HN 0.425 nan 8.230 nan 0.000 0.432 204 H N 0.028 119.090 119.070 -0.014 0.000 2.319 204 H HA -0.186 4.369 4.556 -0.002 0.000 0.297 204 H C 1.973 177.320 175.328 0.031 0.000 1.097 204 H CA 2.492 58.522 56.048 -0.029 0.000 1.285 204 H CB 0.156 29.818 29.762 -0.167 0.000 1.368 204 H HN 0.568 nan 8.280 nan 0.000 0.495 205 E N 1.731 122.015 120.200 0.140 0.000 2.077 205 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 205 E C 2.128 178.766 176.600 0.063 0.000 0.989 205 E CA 1.333 57.799 56.400 0.110 0.000 0.800 205 E CB -0.333 29.429 29.700 0.102 0.000 0.746 205 E HN 0.582 nan 8.360 nan 0.000 0.452 206 E N -0.299 119.942 120.200 0.068 0.000 2.107 206 E HA -0.041 4.307 4.350 -0.002 0.000 0.191 206 E C 2.248 178.937 176.600 0.149 0.000 0.982 206 E CA 1.026 57.486 56.400 0.101 0.000 0.809 206 E CB -0.343 29.419 29.700 0.104 0.000 0.756 206 E HN 0.630 nan 8.360 nan 0.000 0.459 207 M N 0.223 119.895 119.600 0.121 0.000 2.082 207 M HA -0.177 4.301 4.480 -0.002 0.000 0.258 207 M C 2.373 178.806 176.300 0.222 0.000 1.069 207 M CA 1.303 56.729 55.300 0.210 0.000 1.102 207 M CB -0.328 32.213 32.600 -0.098 0.000 1.336 207 M HN -0.048 nan 8.290 nan 0.000 0.404 208 V N 0.050 120.002 119.914 0.063 0.000 2.358 208 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 208 V C 2.555 178.690 176.094 0.067 0.000 1.047 208 V CA 1.989 64.324 62.300 0.058 0.000 1.035 208 V CB -1.114 30.714 31.823 0.009 0.000 0.658 208 V HN 0.528 nan 8.190 nan 0.000 0.452 209 A N -0.516 122.351 122.820 0.079 0.000 1.898 209 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 209 A C 2.393 180.026 177.584 0.082 0.000 1.181 209 A CA 2.312 54.395 52.037 0.077 0.000 0.620 209 A CB -0.887 18.166 19.000 0.088 0.000 0.819 209 A HN 0.487 nan 8.150 nan 0.000 0.442 210 T N -0.128 114.502 114.554 0.126 0.000 2.674 210 T HA -0.086 4.262 4.350 -0.002 0.000 0.265 210 T C 1.831 176.509 174.700 -0.036 0.000 1.039 210 T CA 1.539 63.721 62.100 0.138 0.000 1.150 210 T CB -0.277 68.749 68.868 0.263 0.000 0.864 210 T HN 0.391 nan 8.240 nan 0.000 0.427 211 I N 0.560 121.050 120.570 -0.134 0.000 2.617 211 I HA 0.027 4.196 4.170 -0.002 0.000 0.256 211 I C 2.535 178.506 176.117 -0.243 0.000 1.167 211 I CA 0.604 61.634 61.300 -0.450 0.000 1.469 211 I CB -0.296 37.392 38.000 -0.520 0.000 1.098 211 I HN 0.320 nan 8.210 nan 0.000 0.436 212 G N 0.245 108.990 108.800 -0.093 0.000 2.418 212 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 212 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 212 G C 1.427 176.297 174.900 -0.050 0.000 1.158 212 G CA 0.690 45.758 45.100 -0.053 0.000 0.771 212 G HN 0.417 nan 8.290 nan 0.000 0.545 213 E N 0.499 120.682 120.200 -0.028 0.000 2.110 213 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 213 E C 2.839 179.416 176.600 -0.039 0.000 0.988 213 E CA 0.840 57.233 56.400 -0.011 0.000 0.804 213 E CB -0.159 29.558 29.700 0.029 0.000 0.745 213 E HN 0.432 nan 8.360 nan 0.000 0.458 214 A N 0.757 123.530 122.820 -0.080 0.000 2.016 214 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 214 A C 2.400 179.922 177.584 -0.104 0.000 1.162 214 A CA 0.574 52.559 52.037 -0.087 0.000 0.662 214 A CB -0.255 18.696 19.000 -0.082 0.000 0.812 214 A HN 0.102 nan 8.150 nan 0.000 0.450 215 V N 0.392 120.229 119.914 -0.129 0.000 2.515 215 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 215 V C 1.593 177.650 176.094 -0.062 0.000 1.058 215 V CA 1.204 63.444 62.300 -0.100 0.000 1.064 215 V CB -0.710 31.053 31.823 -0.099 0.000 0.675 215 V HN 0.537 nan 8.190 nan 0.000 0.461 239 L N 1.699 122.732 121.223 -0.318 0.000 2.334 239 L HA 0.296 4.635 4.340 -0.002 0.000 0.277 239 L C 0.549 177.191 176.870 -0.379 0.000 1.075 239 L CA -0.771 53.947 54.840 -0.203 0.000 0.804 239 L CB 0.852 42.861 42.059 -0.085 0.000 1.174 239 L HN 0.150 nan 8.230 nan 0.000 0.438 240 Y N 1.541 121.740 120.300 -0.168 0.000 2.269 240 Y HA -0.103 4.446 4.550 -0.002 0.000 0.294 240 Y C 1.835 177.459 175.900 -0.459 0.000 1.120 240 Y CA 1.269 59.123 58.100 -0.410 0.000 1.159 240 Y CB 0.243 38.239 38.460 -0.773 0.000 1.024 240 Y HN 0.520 nan 8.280 nan 0.000 0.532 241 V N -5.146 114.667 119.914 -0.169 0.000 3.229 241 V HA 0.177 4.296 4.120 -0.002 0.000 0.239 241 V C 0.099 176.078 176.094 -0.192 0.000 1.390 241 V CA -0.387 61.828 62.300 -0.142 0.000 1.231 241 V CB -0.923 30.886 31.823 -0.025 0.000 1.025 241 V HN 0.069 nan 8.190 nan 0.000 0.461 242 Y N 3.855 123.998 120.300 -0.262 0.000 2.802 242 Y HA 0.422 4.970 4.550 -0.002 0.000 0.333 242 Y C 1.481 177.012 175.900 -0.615 0.000 1.244 242 Y CA 1.487 59.269 58.100 -0.531 0.000 1.558 242 Y CB 0.245 38.541 38.460 -0.274 0.000 1.233 242 Y HN 0.709 nan 8.280 nan 0.000 0.547 243 G N 5.151 112.946 108.800 -1.675 0.000 2.166 243 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.260 243 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.260 243 G C 0.942 175.591 174.900 -0.419 0.000 0.986 243 G CA 0.576 45.171 45.100 -0.841 0.000 0.683 243 G HN 0.716 nan 8.290 nan 0.000 0.527 244 R N 0.402 120.683 120.500 -0.365 0.000 2.466 244 R HA 0.122 4.461 4.340 -0.002 0.000 0.279 244 R C 1.149 177.377 176.300 -0.120 0.000 0.976 244 R CA 0.111 56.093 56.100 -0.197 0.000 1.081 244 R CB 0.226 30.415 30.300 -0.185 0.000 1.215 244 R HN 0.735 nan 8.270 nan 0.000 0.546 245 Q N 0.588 120.347 119.800 -0.067 0.000 2.333 245 Q HA -0.007 4.332 4.340 -0.002 0.000 0.299 245 Q C 0.683 176.647 176.000 -0.060 0.000 1.067 245 Q CA 1.411 57.190 55.803 -0.040 0.000 0.943 245 Q CB 0.609 29.345 28.738 -0.004 0.000 1.233 245 Q HN 0.351 nan 8.270 nan 0.000 0.401 246 G N 2.734 111.497 108.800 -0.063 0.000 2.205 246 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.261 246 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.261 246 G C -0.086 174.783 174.900 -0.051 0.000 0.980 246 G CA 0.272 45.341 45.100 -0.053 0.000 0.632 246 G HN 0.703 nan 8.290 nan 0.000 0.533 247 N N 1.625 120.288 118.700 -0.061 0.000 2.489 247 N HA 0.540 5.278 4.740 -0.002 0.000 0.284 247 N C -2.569 172.911 175.510 -0.050 0.000 1.158 247 N CA -1.462 51.553 53.050 -0.059 0.000 0.965 247 N CB 1.446 39.886 38.487 -0.078 0.000 1.195 247 N HN 0.146 nan 8.380 nan 0.000 0.506 248 P HA 0.041 nan 4.420 nan 0.000 0.275 248 P C 0.149 177.438 177.300 -0.020 0.000 1.228 248 P CA -0.379 62.709 63.100 -0.019 0.000 0.786 248 P CB 0.577 32.271 31.700 -0.009 0.000 0.927 249 C N 4.381 123.685 119.300 0.006 0.000 2.642 249 C HA 0.059 4.518 4.460 -0.002 0.000 0.420 249 C C 2.058 177.082 174.990 0.055 0.000 1.349 249 C CA 0.083 59.117 59.018 0.026 0.000 1.821 249 C CB -1.142 26.662 27.740 0.107 0.000 2.637 249 C HN 0.579 nan 8.230 nan 0.000 0.605 250 K N 2.588 123.026 120.400 0.064 0.000 2.283 250 K HA -0.125 4.193 4.320 -0.002 0.000 0.202 250 K C 2.173 178.879 176.600 0.177 0.000 1.048 250 K CA 1.436 57.788 56.287 0.108 0.000 0.948 250 K CB 0.063 32.634 32.500 0.118 0.000 0.742 250 K HN 0.754 nan 8.250 nan 0.000 0.458 251 R N 0.309 120.953 120.500 0.240 0.000 2.128 251 R HA -0.032 4.306 4.340 -0.002 0.000 0.211 251 R C 1.959 178.346 176.300 0.146 0.000 1.067 251 R CA 1.368 57.603 56.100 0.225 0.000 1.010 251 R CB 0.183 30.669 30.300 0.309 0.000 0.922 251 R HN 0.365 nan 8.270 nan 0.000 0.457 252 C N -2.557 116.827 119.300 0.141 0.000 3.642 252 C HA 0.630 5.088 4.460 -0.002 0.000 0.305 252 C C 1.450 176.483 174.990 0.071 0.000 1.492 252 C CA -0.023 59.052 59.018 0.095 0.000 1.809 252 C CB 0.384 28.182 27.740 0.097 0.000 2.639 252 C HN 0.635 nan 8.230 nan 0.000 0.672 253 G N 1.316 110.156 108.800 0.067 0.000 2.253 253 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.251 253 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.251 253 G C 0.158 175.079 174.900 0.034 0.000 0.998 253 G CA 0.595 45.720 45.100 0.041 0.000 0.621 253 G HN 0.692 nan 8.290 nan 0.000 0.524 254 T N 3.973 118.556 114.554 0.048 0.000 2.928 254 T HA 0.433 4.782 4.350 -0.002 0.000 0.305 254 T C -2.058 172.655 174.700 0.021 0.000 1.035 254 T CA 0.023 62.146 62.100 0.039 0.000 1.145 254 T CB 1.251 70.155 68.868 0.060 0.000 0.963 254 T HN 0.158 nan 8.240 nan 0.000 0.545 255 P HA 0.126 nan 4.420 nan 0.000 0.267 255 P C -0.062 177.210 177.300 -0.046 0.000 1.205 255 P CA -0.506 62.581 63.100 -0.022 0.000 0.765 255 P CB 0.273 31.957 31.700 -0.027 0.000 0.828 256 I N 3.050 123.580 120.570 -0.067 0.000 2.692 256 I HA 0.041 4.210 4.170 -0.002 0.000 0.284 256 I C 1.159 177.164 176.117 -0.187 0.000 1.159 256 I CA 0.372 61.603 61.300 -0.116 0.000 1.423 256 I CB -0.449 37.491 38.000 -0.099 0.000 1.380 256 I HN 0.398 nan 8.210 nan 0.000 0.580 257 E N 5.040 125.009 120.200 -0.386 0.000 2.221 257 E HA 0.456 4.805 4.350 -0.002 0.000 0.268 257 E C -0.605 175.691 176.600 -0.506 0.000 0.933 257 E CA -0.975 55.156 56.400 -0.449 0.000 0.809 257 E CB 2.713 32.094 29.700 -0.531 0.000 1.190 257 E HN 0.344 nan 8.360 nan 0.000 0.406 258 K N 1.441 121.670 120.400 -0.286 0.000 2.397 258 K HA 0.414 4.733 4.320 -0.002 0.000 0.253 258 K C -0.987 175.540 176.600 -0.122 0.000 0.932 258 K CA -0.221 55.906 56.287 -0.267 0.000 0.795 258 K CB 1.546 33.891 32.500 -0.257 0.000 1.159 258 K HN 0.721 nan 8.250 nan 0.000 0.424 259 T N -1.534 112.986 114.554 -0.057 0.000 2.647 259 T HA 0.470 4.819 4.350 -0.002 0.000 0.295 259 T C -1.059 173.636 174.700 -0.009 0.000 1.126 259 T CA -0.760 61.352 62.100 0.020 0.000 1.040 259 T CB 1.187 70.132 68.868 0.128 0.000 1.472 259 T HN 0.161 nan 8.240 nan 0.000 0.500 260 V N 1.099 121.022 119.914 0.016 0.000 2.409 260 V HA 0.715 4.833 4.120 -0.002 0.000 0.291 260 V C -0.741 175.371 176.094 0.030 0.000 1.020 260 V CA -0.584 61.724 62.300 0.014 0.000 0.848 260 V CB 1.243 33.073 31.823 0.012 0.000 0.990 260 V HN 0.831 nan 8.190 nan 0.000 0.430 261 V N 3.497 123.434 119.914 0.038 0.000 2.709 261 V HA 0.738 4.856 4.120 -0.002 0.000 0.308 261 V C 0.554 176.677 176.094 0.048 0.000 1.062 261 V CA -0.045 62.278 62.300 0.039 0.000 0.901 261 V CB 1.607 33.455 31.823 0.042 0.000 1.003 261 V HN 1.297 nan 8.190 nan 0.000 0.425 262 A N 3.583 126.428 122.820 0.042 0.000 2.832 262 A HA 0.012 4.330 4.320 -0.002 0.000 0.280 262 A C 1.726 179.340 177.584 0.050 0.000 1.464 262 A CA 1.422 53.487 52.037 0.047 0.000 0.804 262 A CB -1.650 17.385 19.000 0.058 0.000 1.020 262 A HN 2.777 nan 8.150 nan 0.000 0.563 263 G N -2.407 106.419 108.800 0.043 0.000 2.166 263 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.260 263 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.260 263 G C 0.122 175.053 174.900 0.051 0.000 0.986 263 G CA 1.263 46.389 45.100 0.044 0.000 0.683 263 G HN 1.377 nan 8.290 nan 0.000 0.527 264 R N -0.588 119.947 120.500 0.057 0.000 2.854 264 R HA 0.592 4.930 4.340 -0.002 0.000 0.271 264 R C 0.666 176.996 176.300 0.049 0.000 0.994 264 R CA -0.501 55.641 56.100 0.070 0.000 0.945 264 R CB 1.277 31.636 30.300 0.099 0.000 1.194 264 R HN 0.341 nan 8.270 nan 0.000 0.476 265 G N 0.768 109.595 108.800 0.046 0.000 2.305 265 G HA2 0.193 4.152 3.960 -0.002 0.000 0.243 265 G HA3 0.193 4.152 3.960 -0.002 0.000 0.243 265 G C -0.595 174.268 174.900 -0.062 0.000 1.288 265 G CA 0.378 45.449 45.100 -0.048 0.000 0.901 265 G HN 0.365 nan 8.290 nan 0.000 0.516 266 T N 2.288 116.707 114.554 -0.225 0.000 2.928 266 T HA 0.440 4.789 4.350 -0.002 0.000 0.296 266 T C -0.951 173.599 174.700 -0.249 0.000 1.000 266 T CA -0.477 61.580 62.100 -0.071 0.000 0.989 266 T CB 1.264 70.183 68.868 0.084 0.000 1.005 266 T HN 0.639 nan 8.240 nan 0.000 0.442 267 H N 2.014 121.169 119.070 0.142 0.000 2.524 267 H HA 0.706 5.260 4.556 -0.002 0.000 0.353 267 H C -0.791 174.631 175.328 0.158 0.000 1.136 267 H CA -0.654 55.409 56.048 0.025 0.000 1.193 267 H CB 1.282 31.006 29.762 -0.065 0.000 1.558 267 H HN 0.764 nan 8.280 nan 0.000 0.515 268 Y N -1.349 119.055 120.300 0.173 0.000 2.641 268 Y HA 0.389 4.937 4.550 -0.002 0.000 0.333 268 Y C -1.347 174.660 175.900 0.179 0.000 1.174 268 Y CA -1.717 56.501 58.100 0.197 0.000 1.057 268 Y CB 0.398 38.954 38.460 0.160 0.000 1.322 268 Y HN 0.839 nan 8.280 nan 0.000 0.457 269 C N 5.626 125.160 119.300 0.391 0.000 2.281 269 C HA 0.479 4.938 4.460 -0.002 0.000 0.336 269 C C -1.064 174.146 174.990 0.367 0.000 1.217 269 C CA -1.921 57.276 59.018 0.299 0.000 1.730 269 C CB 0.222 28.225 27.740 0.438 0.000 2.338 269 C HN 0.735 nan 8.230 nan 0.000 0.521 270 P HA -0.134 nan 4.420 nan 0.000 0.222 270 P C 1.418 178.824 177.300 0.178 0.000 1.147 270 P CA 1.180 64.470 63.100 0.317 0.000 0.790 270 P CB -0.008 31.850 31.700 0.264 0.000 0.780 271 R N -0.332 120.254 120.500 0.144 0.000 2.080 271 R HA 0.013 4.352 4.340 -0.002 0.000 0.222 271 R C 1.673 178.018 176.300 0.074 0.000 1.107 271 R CA 1.285 57.441 56.100 0.094 0.000 0.980 271 R CB -0.545 29.804 30.300 0.081 0.000 0.879 271 R HN 0.094 nan 8.270 nan 0.000 0.439 272 C N 0.654 120.008 119.300 0.091 0.000 2.563 272 C HA 0.218 4.677 4.460 -0.002 0.000 0.268 272 C C 0.565 175.533 174.990 -0.037 0.000 1.365 272 C CA -0.188 58.835 59.018 0.007 0.000 1.754 272 C CB -0.380 27.342 27.740 -0.030 0.000 1.932 272 C HN 0.469 nan 8.230 nan 0.000 0.536 273 Q N 0.872 120.699 119.800 0.045 0.000 2.271 273 Q HA 0.471 4.810 4.340 -0.002 0.000 0.258 273 Q C -0.025 175.980 176.000 0.008 0.000 0.936 273 Q CA -0.049 55.766 55.803 0.019 0.000 0.909 273 Q CB 1.361 30.164 28.738 0.108 0.000 1.253 273 Q HN 0.426 nan 8.270 nan 0.000 0.440 274 R N 0.000 120.488 120.500 -0.020 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 274 R CA 0.000 56.087 56.100 -0.023 0.000 0.921 274 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535