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 1bk4_1_A DATA FIRST_RESID 6 DATA SEQUENCE FDTDISTMTR FVMEEGRKAG GTGEMTQLLN SLCTAVKAIS TAVRKAGIXX DATA SEQUENCE XXXXXXXXXX XXXXXXKLDV LSNDLVMNML KSSFATCVLV SEEDKNAIIV DATA SEQUENCE EPEKRGKYVV CFDPLDGSSN IDCLVSIGTI FGIYRKKSTD EPSTKDALQP DATA SEQUENCE GRNLVAAGYA LYGSATMLVL AGGSGVNSFM LDPAIGEFIL VDKNVKIKKK DATA SEQUENCE GNIYSLNEGY AKDFDPAVTE YIQKKKFPPD NSSPYGARYV GSMVADVHRT DATA SEQUENCE LVYGGIFLYP ANKKSPDGKL RLLYECNPMA FIMEKAGGMA TTGKEAILDI DATA SEQUENCE VPTDIHQRAP VILGSPDDVQ EFLEIYKKHA VK 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.801 175.800 0.002 0.000 0.967 6 F CA 0.000 58.000 58.000 0.000 0.000 1.383 6 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 7 D N 0.217 120.904 120.400 0.478 0.000 2.210 7 D HA 0.222 4.855 4.640 -0.012 0.000 0.249 7 D C 0.709 177.122 176.300 0.189 0.000 1.078 7 D CA 0.203 54.352 54.000 0.248 0.000 0.875 7 D CB 1.804 42.712 40.800 0.179 0.000 1.175 7 D HN 0.629 nan 8.370 nan 0.000 0.440 8 T N -1.050 113.562 114.554 0.097 0.000 3.067 8 T HA -0.030 4.312 4.350 -0.012 0.000 0.261 8 T C 0.321 175.041 174.700 0.033 0.000 1.110 8 T CA 0.273 62.398 62.100 0.041 0.000 1.113 8 T CB -0.141 68.745 68.868 0.029 0.000 0.917 8 T HN 0.425 nan 8.240 nan 0.000 0.499 9 D N 0.650 121.083 120.400 0.055 0.000 2.408 9 D HA 0.375 5.008 4.640 -0.012 0.000 0.261 9 D C -0.721 175.621 176.300 0.070 0.000 1.190 9 D CA -0.615 53.415 54.000 0.050 0.000 0.910 9 D CB 0.341 41.167 40.800 0.043 0.000 1.097 9 D HN 0.350 nan 8.370 nan 0.000 0.522 10 I N 1.998 122.612 120.570 0.073 0.000 2.396 10 I HA 0.112 4.275 4.170 -0.012 0.000 0.289 10 I C 0.628 176.804 176.117 0.098 0.000 1.056 10 I CA -0.363 60.994 61.300 0.096 0.000 1.365 10 I CB 1.485 39.544 38.000 0.099 0.000 1.407 10 I HN 0.281 nan 8.210 nan 0.000 0.509 11 S N 5.478 121.245 115.700 0.111 0.000 3.483 11 S HA 0.151 4.614 4.470 -0.012 0.000 0.274 11 S C 0.407 175.118 174.600 0.185 0.000 1.289 11 S CA -0.732 57.551 58.200 0.138 0.000 0.938 11 S CB -0.466 62.806 63.200 0.119 0.000 1.453 11 S HN 0.758 nan 8.310 nan 0.000 0.494 12 T N 1.893 116.553 114.554 0.178 0.000 2.899 12 T HA 0.279 4.622 4.350 -0.012 0.000 0.284 12 T C 1.464 176.298 174.700 0.223 0.000 1.004 12 T CA -0.766 61.447 62.100 0.188 0.000 1.043 12 T CB 0.956 69.897 68.868 0.121 0.000 1.013 12 T HN 0.554 nan 8.240 nan 0.000 0.518 13 M N 1.164 120.836 119.600 0.121 0.000 2.108 13 M HA -0.147 4.326 4.480 -0.012 0.000 0.261 13 M C 1.983 178.287 176.300 0.006 0.000 1.066 13 M CA 2.115 57.306 55.300 -0.182 0.000 1.107 13 M CB -0.960 31.224 32.600 -0.692 0.000 1.356 13 M HN 0.864 nan 8.290 nan 0.000 0.406 14 T N 0.358 114.920 114.554 0.012 0.000 2.684 14 T HA -0.201 4.142 4.350 -0.012 0.000 0.267 14 T C 1.849 176.592 174.700 0.072 0.000 1.036 14 T CA 1.649 63.764 62.100 0.024 0.000 1.148 14 T CB -0.421 68.457 68.868 0.017 0.000 0.863 14 T HN 0.449 nan 8.240 nan 0.000 0.436 15 R N -0.336 120.226 120.500 0.104 0.000 2.103 15 R HA -0.115 4.218 4.340 -0.012 0.000 0.242 15 R C 2.282 178.660 176.300 0.130 0.000 1.142 15 R CA 1.617 57.780 56.100 0.104 0.000 0.960 15 R CB -0.535 29.836 30.300 0.119 0.000 0.858 15 R HN 0.438 nan 8.270 nan 0.000 0.439 16 F N 0.994 120.984 119.950 0.067 0.000 2.075 16 F HA -0.227 4.293 4.527 -0.011 0.000 0.297 16 F C 2.159 177.989 175.800 0.051 0.000 1.113 16 F CA 1.845 59.903 58.000 0.096 0.000 1.218 16 F CB -0.424 38.709 39.000 0.223 0.000 0.984 16 F HN -0.094 nan 8.300 nan 0.000 0.472 17 V N -0.777 119.255 119.914 0.196 0.000 2.759 17 V HA -0.227 3.886 4.120 -0.012 0.000 0.256 17 V C 2.165 178.224 176.094 -0.057 0.000 1.080 17 V CA 1.863 64.190 62.300 0.044 0.000 1.101 17 V CB -0.939 30.922 31.823 0.064 0.000 0.698 17 V HN 0.610 nan 8.190 nan 0.000 0.477 18 M N 0.010 119.589 119.600 -0.034 0.000 2.156 18 M HA -0.046 4.427 4.480 -0.012 0.000 0.264 18 M C 2.256 178.513 176.300 -0.072 0.000 1.067 18 M CA 1.763 57.042 55.300 -0.036 0.000 1.131 18 M CB -0.107 32.488 32.600 -0.008 0.000 1.368 18 M HN 0.343 nan 8.290 nan 0.000 0.416 19 E N 0.274 120.404 120.200 -0.117 0.000 2.028 19 E HA -0.249 4.094 4.350 -0.012 0.000 0.191 19 E C 1.814 178.312 176.600 -0.171 0.000 0.988 19 E CA 1.616 57.934 56.400 -0.136 0.000 0.799 19 E CB -0.735 28.862 29.700 -0.172 0.000 0.755 19 E HN 0.581 nan 8.360 nan 0.000 0.447 20 E N 0.663 120.689 120.200 -0.289 0.000 2.086 20 E HA -0.163 4.180 4.350 -0.012 0.000 0.200 20 E C 2.109 178.642 176.600 -0.111 0.000 1.012 20 E CA 1.792 58.046 56.400 -0.245 0.000 0.812 20 E CB -0.713 28.788 29.700 -0.330 0.000 0.743 20 E HN 0.303 nan 8.360 nan 0.000 0.453 21 G N -0.176 108.575 108.800 -0.083 0.000 2.448 21 G HA2 -0.271 3.681 3.960 -0.012 0.000 0.219 21 G HA3 -0.271 3.681 3.960 -0.012 0.000 0.219 21 G C 1.567 176.452 174.900 -0.023 0.000 1.127 21 G CA 0.638 45.719 45.100 -0.031 0.000 0.766 21 G HN 0.161 nan 8.290 nan 0.000 0.552 22 R N -0.083 120.394 120.500 -0.039 0.000 2.235 22 R HA 0.006 4.339 4.340 -0.012 0.000 0.213 22 R C 2.188 178.474 176.300 -0.024 0.000 1.059 22 R CA 0.634 56.718 56.100 -0.027 0.000 0.997 22 R CB 0.062 30.343 30.300 -0.031 0.000 0.884 22 R HN 0.206 nan 8.270 nan 0.000 0.462 23 K N 0.766 121.147 120.400 -0.032 0.000 1.979 23 K HA -0.006 4.307 4.320 -0.012 0.000 0.213 23 K C 2.012 178.608 176.600 -0.007 0.000 1.036 23 K CA 1.435 57.708 56.287 -0.023 0.000 0.954 23 K CB -1.026 31.456 32.500 -0.030 0.000 0.743 23 K HN 0.038 nan 8.250 nan 0.000 0.443 24 A N 0.564 123.384 122.820 -0.000 0.000 2.084 24 A HA -0.012 4.300 4.320 -0.012 0.000 0.221 24 A C 1.244 178.837 177.584 0.015 0.000 1.161 24 A CA 1.908 53.953 52.037 0.014 0.000 0.653 24 A CB -0.929 18.088 19.000 0.028 0.000 0.802 24 A HN 0.582 nan 8.150 nan 0.000 0.457 25 G N -1.794 107.011 108.800 0.009 0.000 2.303 25 G HA2 0.141 4.094 3.960 -0.012 0.000 0.260 25 G HA3 0.141 4.094 3.960 -0.012 0.000 0.260 25 G C 0.536 175.448 174.900 0.019 0.000 1.106 25 G CA 0.277 45.383 45.100 0.010 0.000 0.900 25 G HN 1.376 nan 8.290 nan 0.000 0.495 26 G N -0.682 108.134 108.800 0.026 0.000 2.636 26 G HA2 0.545 4.498 3.960 -0.012 0.000 0.246 26 G HA3 0.545 4.498 3.960 -0.012 0.000 0.246 26 G C 1.297 176.218 174.900 0.036 0.000 1.216 26 G CA 0.811 45.937 45.100 0.044 0.000 0.854 26 G HN 1.380 nan 8.290 nan 0.000 0.572 27 T N -2.640 111.942 114.554 0.046 0.000 3.055 27 T HA 0.299 4.642 4.350 -0.012 0.000 0.265 27 T C 1.748 176.471 174.700 0.039 0.000 1.111 27 T CA 1.117 63.238 62.100 0.035 0.000 1.118 27 T CB 0.030 68.918 68.868 0.033 0.000 0.909 27 T HN 2.107 nan 8.240 nan 0.000 0.501 28 G N 0.708 109.539 108.800 0.052 0.000 2.184 28 G HA2 -0.209 3.744 3.960 -0.012 0.000 0.206 28 G HA3 -0.209 3.744 3.960 -0.012 0.000 0.206 28 G C 0.626 175.561 174.900 0.058 0.000 0.995 28 G CA 0.290 45.415 45.100 0.042 0.000 0.651 28 G HN 0.506 nan 8.290 nan 0.000 0.511 29 E N -0.784 119.478 120.200 0.103 0.000 2.077 29 E HA -0.133 4.209 4.350 -0.012 0.000 0.193 29 E C 2.411 179.058 176.600 0.078 0.000 0.989 29 E CA 1.588 58.072 56.400 0.140 0.000 0.800 29 E CB -0.135 29.713 29.700 0.246 0.000 0.746 29 E HN 0.524 nan 8.360 nan 0.000 0.452 30 M N 0.568 120.194 119.600 0.043 0.000 2.202 30 M HA -0.135 4.338 4.480 -0.012 0.000 0.262 30 M C 1.966 178.196 176.300 -0.116 0.000 1.063 30 M CA 1.615 56.828 55.300 -0.145 0.000 1.097 30 M CB -0.230 32.293 32.600 -0.129 0.000 1.382 30 M HN -0.071 nan 8.290 nan 0.000 0.413 31 T N 0.089 114.612 114.554 -0.051 0.000 2.812 31 T HA -0.127 4.216 4.350 -0.012 0.000 0.264 31 T C 1.690 176.356 174.700 -0.057 0.000 1.042 31 T CA 1.618 63.688 62.100 -0.050 0.000 1.140 31 T CB -0.199 68.657 68.868 -0.020 0.000 0.870 31 T HN 0.546 nan 8.240 nan 0.000 0.445 32 Q N 0.417 120.199 119.800 -0.030 0.000 2.079 32 Q HA -0.018 4.315 4.340 -0.012 0.000 0.200 32 Q C 2.305 178.259 176.000 -0.077 0.000 0.974 32 Q CA 0.822 56.611 55.803 -0.023 0.000 0.840 32 Q CB -0.325 28.435 28.738 0.036 0.000 0.898 32 Q HN 0.262 nan 8.270 nan 0.000 0.430 33 L N 1.078 122.240 121.223 -0.102 0.000 1.976 33 L HA -0.144 4.189 4.340 -0.012 0.000 0.209 33 L C 1.954 178.680 176.870 -0.239 0.000 1.071 33 L CA 1.760 56.496 54.840 -0.173 0.000 0.746 33 L CB -1.007 40.919 42.059 -0.220 0.000 0.890 33 L HN 0.286 nan 8.230 nan 0.000 0.432 34 L N -0.085 120.995 121.223 -0.238 0.000 2.131 34 L HA -0.205 4.128 4.340 -0.012 0.000 0.210 34 L C 2.257 178.984 176.870 -0.239 0.000 1.092 34 L CA 0.870 55.539 54.840 -0.284 0.000 0.759 34 L CB -0.636 41.276 42.059 -0.245 0.000 0.903 34 L HN 0.376 nan 8.230 nan 0.000 0.435 35 N N -0.465 118.140 118.700 -0.159 0.000 2.171 35 N HA -0.117 4.616 4.740 -0.012 0.000 0.184 35 N C 2.057 177.497 175.510 -0.118 0.000 1.021 35 N CA 1.310 54.293 53.050 -0.111 0.000 0.854 35 N CB -0.240 38.207 38.487 -0.067 0.000 0.994 35 N HN 0.105 nan 8.380 nan 0.000 0.426 36 S N 1.088 116.704 115.700 -0.141 0.000 2.368 36 S HA -0.013 4.450 4.470 -0.012 0.000 0.225 36 S C 2.014 176.502 174.600 -0.187 0.000 1.030 36 S CA 0.515 58.624 58.200 -0.151 0.000 0.999 36 S CB -0.267 62.833 63.200 -0.168 0.000 0.844 36 S HN 0.253 nan 8.310 nan 0.000 0.459 37 L N 0.798 121.863 121.223 -0.264 0.000 1.994 37 L HA -0.198 4.134 4.340 -0.012 0.000 0.208 37 L C 2.491 179.223 176.870 -0.230 0.000 1.071 37 L CA 1.325 55.960 54.840 -0.342 0.000 0.745 37 L CB -0.528 41.193 42.059 -0.563 0.000 0.892 37 L HN 0.408 nan 8.230 nan 0.000 0.431 38 C N -0.778 118.406 119.300 -0.193 0.000 2.403 38 C HA -0.198 4.255 4.460 -0.012 0.000 0.279 38 C C 2.792 177.841 174.990 0.098 0.000 1.269 38 C CA 1.433 60.444 59.018 -0.012 0.000 1.774 38 C CB -1.111 26.654 27.740 0.041 0.000 1.993 38 C HN 0.583 nan 8.230 nan 0.000 0.496 39 T N 1.018 115.574 114.554 0.004 0.000 2.737 39 T HA -0.101 4.242 4.350 -0.012 0.000 0.265 39 T C 2.181 176.880 174.700 -0.002 0.000 1.038 39 T CA 1.654 63.755 62.100 0.001 0.000 1.144 39 T CB -0.436 68.411 68.868 -0.036 0.000 0.866 39 T HN 0.653 nan 8.240 nan 0.000 0.434 40 A N 0.963 123.757 122.820 -0.043 0.000 1.883 40 A HA -0.076 4.237 4.320 -0.012 0.000 0.217 40 A C 2.594 180.195 177.584 0.028 0.000 1.186 40 A CA 1.468 53.479 52.037 -0.044 0.000 0.624 40 A CB -1.123 17.810 19.000 -0.112 0.000 0.822 40 A HN 0.342 nan 8.150 nan 0.000 0.444 41 V N 0.070 120.031 119.914 0.079 0.000 2.343 41 V HA -0.278 3.835 4.120 -0.012 0.000 0.247 41 V C 2.482 178.742 176.094 0.277 0.000 1.051 41 V CA 2.406 64.848 62.300 0.237 0.000 1.036 41 V CB -0.620 31.352 31.823 0.249 0.000 0.654 41 V HN 0.560 nan 8.190 nan 0.000 0.451 42 K N -0.024 120.497 120.400 0.202 0.000 2.097 42 K HA -0.127 4.185 4.320 -0.012 0.000 0.206 42 K C 2.272 178.901 176.600 0.049 0.000 1.049 42 K CA 1.428 57.776 56.287 0.102 0.000 0.933 42 K CB -0.374 32.139 32.500 0.021 0.000 0.717 42 K HN 0.489 nan 8.250 nan 0.000 0.442 43 A N 1.401 124.239 122.820 0.029 0.000 1.898 43 A HA -0.129 4.184 4.320 -0.012 0.000 0.216 43 A C 2.097 179.664 177.584 -0.029 0.000 1.181 43 A CA 1.200 53.233 52.037 -0.007 0.000 0.620 43 A CB -0.511 18.479 19.000 -0.017 0.000 0.819 43 A HN 0.159 nan 8.150 nan 0.000 0.442 44 I N 0.057 120.608 120.570 -0.031 0.000 2.226 44 I HA -0.228 3.935 4.170 -0.012 0.000 0.245 44 I C 2.590 178.559 176.117 -0.247 0.000 1.100 44 I CA 1.453 62.663 61.300 -0.149 0.000 1.374 44 I CB -0.331 37.555 38.000 -0.189 0.000 1.057 44 I HN 0.233 nan 8.210 nan 0.000 0.413 45 S N 0.100 115.739 115.700 -0.102 0.000 2.402 45 S HA -0.194 4.268 4.470 -0.012 0.000 0.233 45 S C 2.002 176.577 174.600 -0.040 0.000 1.030 45 S CA 1.950 60.142 58.200 -0.013 0.000 1.003 45 S CB -0.470 62.858 63.200 0.214 0.000 0.813 45 S HN 0.480 nan 8.310 nan 0.000 0.477 46 T N 2.142 116.673 114.554 -0.038 0.000 2.770 46 T HA 0.071 4.414 4.350 -0.012 0.000 0.263 46 T C 2.248 176.916 174.700 -0.053 0.000 1.039 46 T CA 1.099 63.178 62.100 -0.036 0.000 1.142 46 T CB -0.505 68.346 68.868 -0.028 0.000 0.868 46 T HN 0.469 nan 8.240 nan 0.000 0.435 47 A N 1.027 123.803 122.820 -0.073 0.000 1.883 47 A HA -0.083 4.230 4.320 -0.012 0.000 0.217 47 A C 2.566 180.100 177.584 -0.082 0.000 1.186 47 A CA 1.525 53.518 52.037 -0.074 0.000 0.624 47 A CB -1.144 17.806 19.000 -0.083 0.000 0.822 47 A HN 0.338 nan 8.150 nan 0.000 0.444 48 V N 0.009 119.848 119.914 -0.125 0.000 2.295 48 V HA -0.231 3.882 4.120 -0.012 0.000 0.246 48 V C 2.582 178.641 176.094 -0.060 0.000 1.049 48 V CA 2.071 64.300 62.300 -0.119 0.000 1.024 48 V CB -0.741 30.953 31.823 -0.215 0.000 0.648 48 V HN 0.499 nan 8.190 nan 0.000 0.447 49 R N -0.435 120.039 120.500 -0.044 0.000 2.341 49 R HA -0.079 4.253 4.340 -0.012 0.000 0.213 49 R C 1.580 177.869 176.300 -0.019 0.000 1.082 49 R CA 1.006 57.096 56.100 -0.018 0.000 1.017 49 R CB 0.005 30.300 30.300 -0.009 0.000 0.860 49 R HN 0.478 nan 8.270 nan 0.000 0.473 50 K N -1.929 118.455 120.400 -0.026 0.000 2.558 50 K HA 0.215 4.528 4.320 -0.012 0.000 0.215 50 K C -0.362 176.224 176.600 -0.023 0.000 1.298 50 K CA -0.052 56.222 56.287 -0.021 0.000 1.008 50 K CB 1.382 33.870 32.500 -0.021 0.000 1.073 50 K HN -0.076 nan 8.250 nan 0.000 0.606 51 A N 1.137 123.939 122.820 -0.030 0.000 2.639 51 A HA 0.454 4.767 4.320 -0.012 0.000 0.295 51 A C 0.877 178.449 177.584 -0.020 0.000 1.443 51 A CA 0.996 53.016 52.037 -0.029 0.000 1.117 51 A CB -0.629 18.348 19.000 -0.039 0.000 1.098 51 A HN 0.471 nan 8.150 nan 0.000 0.552 52 G N 1.765 110.556 108.800 -0.015 0.000 4.040 52 G HA2 0.066 4.018 3.960 -0.012 0.000 0.192 52 G HA3 0.066 4.018 3.960 -0.012 0.000 0.192 52 G C 0.403 175.298 174.900 -0.009 0.000 0.963 52 G CA 0.134 45.227 45.100 -0.010 0.000 0.886 52 G HN 1.054 nan 8.290 nan 0.000 0.333 73 L N 1.051 122.264 121.223 -0.017 0.000 2.079 73 L HA -0.256 4.076 4.340 -0.012 0.000 0.210 73 L C 1.162 178.022 176.870 -0.017 0.000 1.081 73 L CA 1.756 56.581 54.840 -0.026 0.000 0.752 73 L CB -0.148 41.887 42.059 -0.040 0.000 0.896 73 L HN 0.616 nan 8.230 nan 0.000 0.433 74 D N -0.616 119.780 120.400 -0.007 0.000 2.106 74 D HA -0.204 4.428 4.640 -0.012 0.000 0.191 74 D C 2.172 178.478 176.300 0.010 0.000 0.997 74 D CA 1.402 55.405 54.000 0.004 0.000 0.834 74 D CB -0.267 40.535 40.800 0.004 0.000 0.956 74 D HN 0.084 nan 8.370 nan 0.000 0.448 75 V N 0.446 120.362 119.914 0.004 0.000 2.427 75 V HA -0.157 3.956 4.120 -0.012 0.000 0.248 75 V C 2.337 178.436 176.094 0.009 0.000 1.051 75 V CA 0.950 63.255 62.300 0.007 0.000 1.048 75 V CB -0.433 31.391 31.823 0.002 0.000 0.666 75 V HN 0.158 nan 8.190 nan 0.000 0.456 76 L N 0.215 121.437 121.223 -0.001 0.000 2.012 76 L HA -0.164 4.169 4.340 -0.012 0.000 0.210 76 L C 2.531 179.400 176.870 -0.002 0.000 1.073 76 L CA 2.365 57.200 54.840 -0.007 0.000 0.748 76 L CB -0.541 41.507 42.059 -0.019 0.000 0.891 76 L HN 0.271 nan 8.230 nan 0.000 0.431 77 S N -0.196 115.504 115.700 0.001 0.000 2.368 77 S HA -0.208 4.255 4.470 -0.012 0.000 0.225 77 S C 1.866 176.499 174.600 0.054 0.000 1.030 77 S CA 1.462 59.671 58.200 0.014 0.000 0.999 77 S CB -0.781 62.429 63.200 0.016 0.000 0.844 77 S HN 0.626 nan 8.310 nan 0.000 0.459 78 N N 1.111 119.858 118.700 0.079 0.000 2.058 78 N HA -0.179 4.554 4.740 -0.012 0.000 0.191 78 N C 0.980 176.558 175.510 0.115 0.000 1.037 78 N CA 1.564 54.702 53.050 0.146 0.000 0.848 78 N CB -0.160 38.383 38.487 0.094 0.000 1.021 78 N HN 0.242 nan 8.380 nan 0.000 0.422 79 D N 1.220 121.652 120.400 0.054 0.000 2.097 79 D HA -0.127 4.505 4.640 -0.012 0.000 0.195 79 D C 2.194 178.494 176.300 -0.001 0.000 0.989 79 D CA 0.451 54.467 54.000 0.028 0.000 0.827 79 D CB -0.454 40.352 40.800 0.011 0.000 0.966 79 D HN 0.292 nan 8.370 nan 0.000 0.456 80 L N 0.536 121.751 121.223 -0.013 0.000 1.971 80 L HA -0.216 4.116 4.340 -0.012 0.000 0.215 80 L C 2.534 179.354 176.870 -0.085 0.000 1.072 80 L CA 1.051 55.865 54.840 -0.043 0.000 0.758 80 L CB -0.257 41.779 42.059 -0.039 0.000 0.889 80 L HN -0.036 nan 8.230 nan 0.000 0.433 81 V N -1.085 118.763 119.914 -0.111 0.000 2.407 81 V HA -0.338 3.775 4.120 -0.012 0.000 0.248 81 V C 2.335 178.254 176.094 -0.290 0.000 1.055 81 V CA 1.861 63.991 62.300 -0.284 0.000 1.049 81 V CB -0.510 31.023 31.823 -0.484 0.000 0.662 81 V HN 0.421 nan 8.190 nan 0.000 0.455 82 M N 1.012 120.558 119.600 -0.090 0.000 2.080 82 M HA -0.151 4.321 4.480 -0.012 0.000 0.260 82 M C 1.989 178.256 176.300 -0.054 0.000 1.068 82 M CA 1.874 57.179 55.300 0.008 0.000 1.109 82 M CB -0.748 31.916 32.600 0.107 0.000 1.342 82 M HN 0.314 nan 8.290 nan 0.000 0.405 83 N N -0.497 118.167 118.700 -0.061 0.000 2.120 83 N HA -0.128 4.605 4.740 -0.012 0.000 0.188 83 N C 1.552 176.993 175.510 -0.115 0.000 1.024 83 N CA 1.554 54.559 53.050 -0.075 0.000 0.852 83 N CB -0.342 38.109 38.487 -0.060 0.000 1.003 83 N HN 0.344 nan 8.380 nan 0.000 0.424 84 M N 0.297 119.817 119.600 -0.134 0.000 2.132 84 M HA -0.029 4.443 4.480 -0.012 0.000 0.263 84 M C 1.896 178.086 176.300 -0.184 0.000 1.065 84 M CA 0.711 55.917 55.300 -0.156 0.000 1.122 84 M CB -1.116 31.390 32.600 -0.157 0.000 1.365 84 M HN 0.040 nan 8.290 nan 0.000 0.411 85 L N 0.537 121.643 121.223 -0.196 0.000 1.989 85 L HA -0.194 4.138 4.340 -0.012 0.000 0.211 85 L C 2.338 179.122 176.870 -0.143 0.000 1.071 85 L CA 1.905 56.636 54.840 -0.182 0.000 0.749 85 L CB -1.054 40.892 42.059 -0.189 0.000 0.890 85 L HN 0.291 nan 8.230 nan 0.000 0.431 86 K N -0.797 119.528 120.400 -0.126 0.000 2.103 86 K HA -0.146 4.166 4.320 -0.012 0.000 0.207 86 K C 2.020 178.457 176.600 -0.273 0.000 1.048 86 K CA 1.629 57.837 56.287 -0.132 0.000 0.930 86 K CB -0.264 32.181 32.500 -0.092 0.000 0.716 86 K HN 0.475 nan 8.250 nan 0.000 0.444 87 S N -0.005 115.503 115.700 -0.319 0.000 2.555 87 S HA -0.037 4.426 4.470 -0.012 0.000 0.230 87 S C 2.125 176.325 174.600 -0.667 0.000 0.978 87 S CA 1.054 58.939 58.200 -0.524 0.000 0.934 87 S CB -0.213 62.797 63.200 -0.318 0.000 0.766 87 S HN 0.325 nan 8.310 nan 0.000 0.533 88 S N 0.859 116.327 115.700 -0.386 0.000 2.453 88 S HA 0.273 4.736 4.470 -0.012 0.000 0.231 88 S C 0.946 175.503 174.600 -0.070 0.000 1.005 88 S CA 0.623 58.700 58.200 -0.205 0.000 0.949 88 S CB -0.914 62.214 63.200 -0.120 0.000 0.774 88 S HN 0.513 nan 8.310 nan 0.000 0.510 89 F N -1.538 118.414 119.950 0.003 0.000 3.084 89 F HA -0.265 4.255 4.527 -0.011 0.000 0.286 89 F C 1.264 177.084 175.800 0.034 0.000 0.855 89 F CA 0.183 58.191 58.000 0.015 0.000 1.091 89 F CB -1.885 37.121 39.000 0.009 0.000 1.177 89 F HN 0.325 nan 8.300 nan 0.000 0.542 90 A N -1.343 121.572 122.820 0.159 0.000 2.508 90 A HA 0.529 4.841 4.320 -0.012 0.000 0.250 90 A C 0.918 178.628 177.584 0.211 0.000 1.208 90 A CA 0.743 52.891 52.037 0.185 0.000 0.960 90 A CB 0.257 19.344 19.000 0.145 0.000 1.099 90 A HN 0.441 nan 8.150 nan 0.000 0.542 91 T N -4.483 110.154 114.554 0.138 0.000 2.901 91 T HA 0.474 4.817 4.350 -0.012 0.000 0.293 91 T C 0.473 175.235 174.700 0.103 0.000 1.084 91 T CA 0.026 62.209 62.100 0.139 0.000 1.008 91 T CB 1.438 70.365 68.868 0.099 0.000 1.170 91 T HN 0.687 nan 8.240 nan 0.000 0.509 92 C N -0.362 118.997 119.300 0.099 0.000 4.049 92 C HA 0.660 5.112 4.460 -0.012 0.000 0.493 92 C C -0.198 174.834 174.990 0.070 0.000 1.535 92 C CA -0.377 58.685 59.018 0.072 0.000 2.218 92 C CB -0.541 27.231 27.740 0.053 0.000 3.323 92 C HN 0.676 nan 8.230 nan 0.000 0.654 93 V N 2.885 122.853 119.914 0.090 0.000 2.569 93 V HA 0.586 4.699 4.120 -0.012 0.000 0.301 93 V C -1.418 174.748 176.094 0.120 0.000 1.044 93 V CA -0.085 62.266 62.300 0.086 0.000 0.874 93 V CB 1.752 33.617 31.823 0.070 0.000 1.002 93 V HN 0.208 nan 8.190 nan 0.000 0.424 94 L N 5.730 127.023 121.223 0.116 0.000 2.325 94 L HA 0.663 4.996 4.340 -0.012 0.000 0.281 94 L C -0.229 176.682 176.870 0.068 0.000 1.004 94 L CA -0.459 54.483 54.840 0.169 0.000 0.823 94 L CB 1.823 44.019 42.059 0.227 0.000 1.236 94 L HN 0.412 nan 8.230 nan 0.000 0.415 95 V N 2.352 122.273 119.914 0.011 0.000 2.378 95 V HA 0.616 4.729 4.120 -0.012 0.000 0.288 95 V C 0.039 175.843 176.094 -0.484 0.000 1.016 95 V CA -0.394 61.828 62.300 -0.129 0.000 0.840 95 V CB 1.712 33.531 31.823 -0.007 0.000 0.994 95 V HN 0.823 nan 8.190 nan 0.000 0.431 96 S N 2.377 117.690 115.700 -0.645 0.000 2.568 96 S HA 0.378 4.841 4.470 -0.012 0.000 0.302 96 S C 0.930 175.056 174.600 -0.790 0.000 1.082 96 S CA -0.448 57.115 58.200 -1.061 0.000 1.009 96 S CB 1.992 64.624 63.200 -0.946 0.000 1.069 96 S HN 0.912 nan 8.310 nan 0.000 0.500 97 E N 1.591 121.170 120.200 -1.035 0.000 2.153 97 E HA -0.128 4.215 4.350 -0.012 0.000 0.194 97 E C 0.721 177.185 176.600 -0.226 0.000 0.988 97 E CA 1.179 57.144 56.400 -0.726 0.000 0.811 97 E CB 0.025 29.417 29.700 -0.512 0.000 0.746 97 E HN 0.644 nan 8.360 nan 0.000 0.466 98 E N 0.769 120.829 120.200 -0.233 0.000 2.511 98 E HA -0.006 4.337 4.350 -0.012 0.000 0.196 98 E C -0.591 175.962 176.600 -0.078 0.000 1.066 98 E CA 0.452 56.784 56.400 -0.114 0.000 0.871 98 E CB 0.126 29.780 29.700 -0.076 0.000 0.863 98 E HN 0.246 nan 8.360 nan 0.000 0.520 99 D N -0.381 119.983 120.400 -0.059 0.000 2.649 99 D HA 0.168 4.801 4.640 -0.012 0.000 0.249 99 D C 0.695 177.055 176.300 0.099 0.000 1.112 99 D CA -0.487 53.510 54.000 -0.004 0.000 0.850 99 D CB 1.644 42.428 40.800 -0.027 0.000 1.399 99 D HN -0.293 nan 8.370 nan 0.000 0.503 100 K N 0.964 121.391 120.400 0.044 0.000 2.044 100 K HA -0.118 4.194 4.320 -0.012 0.000 0.210 100 K C 0.147 176.860 176.600 0.188 0.000 1.049 100 K CA 1.159 57.483 56.287 0.063 0.000 0.927 100 K CB -0.087 32.420 32.500 0.011 0.000 0.713 100 K HN 0.390 nan 8.250 nan 0.000 0.443 101 N N -1.001 117.764 118.700 0.109 0.000 2.525 101 N HA 0.389 5.122 4.740 -0.012 0.000 0.288 101 N C -1.274 174.262 175.510 0.044 0.000 1.242 101 N CA -0.592 52.506 53.050 0.080 0.000 0.905 101 N CB 1.370 39.886 38.487 0.047 0.000 1.258 101 N HN 0.096 nan 8.380 nan 0.000 0.551 102 A N 0.407 123.240 122.820 0.021 0.000 2.332 102 A HA 0.449 4.762 4.320 -0.012 0.000 0.258 102 A C -0.532 177.063 177.584 0.019 0.000 1.087 102 A CA -0.149 51.892 52.037 0.006 0.000 0.802 102 A CB 0.030 19.033 19.000 0.005 0.000 1.042 102 A HN 0.499 nan 8.150 nan 0.000 0.489 103 I N 2.297 122.883 120.570 0.026 0.000 2.354 103 I HA 0.252 4.415 4.170 -0.012 0.000 0.292 103 I C -0.347 175.796 176.117 0.043 0.000 0.989 103 I CA -0.616 60.706 61.300 0.037 0.000 1.188 103 I CB 1.176 39.205 38.000 0.049 0.000 1.342 103 I HN 0.332 nan 8.210 nan 0.000 0.457 104 I N 6.992 127.583 120.570 0.036 0.000 2.315 104 I HA 0.238 4.400 4.170 -0.012 0.000 0.291 104 I C 0.403 176.543 176.117 0.038 0.000 1.006 104 I CA -0.621 60.700 61.300 0.036 0.000 1.265 104 I CB 1.343 39.359 38.000 0.027 0.000 1.387 104 I HN 0.090 nan 8.210 nan 0.000 0.475 105 V N 6.824 126.765 119.914 0.044 0.000 2.686 105 V HA 0.032 4.145 4.120 -0.012 0.000 0.295 105 V C 0.606 176.725 176.094 0.042 0.000 1.055 105 V CA -0.596 61.729 62.300 0.042 0.000 1.050 105 V CB 0.764 32.616 31.823 0.048 0.000 0.984 105 V HN 0.687 nan 8.190 nan 0.000 0.482 106 E N 6.076 126.300 120.200 0.039 0.000 2.467 106 E HA -0.010 4.333 4.350 -0.012 0.000 0.264 106 E C -1.732 174.901 176.600 0.055 0.000 1.020 106 E CA -0.593 55.832 56.400 0.043 0.000 0.945 106 E CB -0.016 29.709 29.700 0.043 0.000 0.942 106 E HN 0.424 nan 8.360 nan 0.000 0.449 107 P HA -0.208 nan 4.420 nan 0.000 0.216 107 P C 0.341 177.678 177.300 0.063 0.000 1.153 107 P CA 1.378 64.506 63.100 0.046 0.000 0.858 107 P CB 0.231 31.950 31.700 0.032 0.000 0.789 108 E N -0.454 119.790 120.200 0.074 0.000 2.150 108 E HA -0.111 4.232 4.350 -0.012 0.000 0.193 108 E C 1.432 178.151 176.600 0.199 0.000 0.985 108 E CA 1.076 57.534 56.400 0.097 0.000 0.814 108 E CB -0.561 29.193 29.700 0.090 0.000 0.752 108 E HN 0.306 nan 8.360 nan 0.000 0.466 109 K N 0.377 120.908 120.400 0.218 0.000 2.358 109 K HA 0.161 4.474 4.320 -0.012 0.000 0.197 109 K C 0.373 177.119 176.600 0.243 0.000 1.025 109 K CA -0.332 56.153 56.287 0.330 0.000 1.104 109 K CB 0.451 33.010 32.500 0.098 0.000 0.855 109 K HN -0.056 nan 8.250 nan 0.000 0.531 110 R N 0.835 121.432 120.500 0.162 0.000 2.623 110 R HA 0.089 4.422 4.340 -0.012 0.000 0.271 110 R C 0.013 176.388 176.300 0.125 0.000 1.043 110 R CA 0.377 56.545 56.100 0.113 0.000 1.083 110 R CB 0.489 30.832 30.300 0.072 0.000 0.974 110 R HN 0.204 nan 8.270 nan 0.000 0.436 111 G N 1.157 110.019 108.800 0.104 0.000 2.788 111 G HA2 0.166 4.118 3.960 -0.012 0.000 0.293 111 G HA3 0.166 4.118 3.960 -0.012 0.000 0.293 111 G C -0.650 174.280 174.900 0.050 0.000 1.392 111 G CA -0.642 44.519 45.100 0.100 0.000 0.810 111 G HN 0.649 nan 8.290 nan 0.000 0.508 112 K N -1.214 119.181 120.400 -0.009 0.000 2.444 112 K HA 0.192 4.505 4.320 -0.012 0.000 0.193 112 K C -0.627 175.822 176.600 -0.252 0.000 1.024 112 K CA 0.260 56.449 56.287 -0.164 0.000 1.077 112 K CB 0.020 32.342 32.500 -0.297 0.000 0.833 112 K HN 0.344 nan 8.250 nan 0.000 0.517 113 Y N 0.578 120.907 120.300 0.050 0.000 2.457 113 Y HA 0.380 4.923 4.550 -0.011 0.000 0.333 113 Y C -0.128 175.819 175.900 0.079 0.000 1.119 113 Y CA -1.246 56.891 58.100 0.063 0.000 1.143 113 Y CB 1.972 40.459 38.460 0.045 0.000 1.230 113 Y HN -0.327 nan 8.280 nan 0.000 0.469 114 V N 3.450 123.551 119.914 0.311 0.000 2.384 114 V HA 0.494 4.607 4.120 -0.012 0.000 0.287 114 V C -0.907 175.355 176.094 0.281 0.000 1.020 114 V CA -0.787 61.665 62.300 0.254 0.000 0.850 114 V CB 1.521 33.493 31.823 0.248 0.000 0.987 114 V HN 0.536 nan 8.190 nan 0.000 0.436 115 V N 5.899 125.958 119.914 0.242 0.000 2.531 115 V HA 0.589 4.702 4.120 -0.012 0.000 0.301 115 V C -0.427 175.866 176.094 0.331 0.000 1.034 115 V CA -0.271 62.178 62.300 0.249 0.000 0.865 115 V CB 1.508 33.431 31.823 0.167 0.000 0.995 115 V HN 0.973 nan 8.190 nan 0.000 0.424 116 C N 8.201 127.690 119.300 0.314 0.000 2.295 116 C HA 0.882 5.335 4.460 -0.012 0.000 0.331 116 C C -0.296 174.933 174.990 0.398 0.000 1.280 116 C CA -0.745 58.453 59.018 0.301 0.000 1.746 116 C CB -0.505 27.413 27.740 0.298 0.000 2.328 116 C HN 0.928 nan 8.230 nan 0.000 0.521 117 F N 0.422 120.451 119.950 0.132 0.000 2.645 117 F HA 0.697 5.218 4.527 -0.010 0.000 0.310 117 F C -1.175 174.591 175.800 -0.058 0.000 1.102 117 F CA -1.134 56.932 58.000 0.109 0.000 0.952 117 F CB 1.213 40.279 39.000 0.110 0.000 1.326 117 F HN 0.341 nan 8.300 nan 0.000 0.456 118 D N 3.747 124.286 120.400 0.233 0.000 2.446 118 D HA 0.395 5.027 4.640 -0.012 0.000 0.251 118 D C -1.818 174.635 176.300 0.254 0.000 1.137 118 D CA -2.612 51.438 54.000 0.083 0.000 0.890 118 D CB 1.917 42.817 40.800 0.167 0.000 1.071 118 D HN 0.265 nan 8.370 nan 0.000 0.528 119 P HA -0.124 nan 4.420 nan 0.000 0.214 119 P C 0.182 177.598 177.300 0.193 0.000 1.163 119 P CA 0.589 63.860 63.100 0.285 0.000 0.889 119 P CB 0.722 32.581 31.700 0.265 0.000 0.790 120 L N -0.283 121.020 121.223 0.133 0.000 2.471 120 L HA 0.450 4.783 4.340 -0.012 0.000 0.263 120 L C -1.249 175.677 176.870 0.093 0.000 0.985 120 L CA -0.770 54.138 54.840 0.114 0.000 0.868 120 L CB 1.246 43.336 42.059 0.051 0.000 1.203 120 L HN -0.273 nan 8.230 nan 0.000 0.429 121 D N 2.780 123.247 120.400 0.111 0.000 2.175 121 D HA 0.641 5.274 4.640 -0.012 0.000 0.248 121 D C 1.031 177.369 176.300 0.063 0.000 1.047 121 D CA 1.012 55.059 54.000 0.079 0.000 0.883 121 D CB 1.546 42.388 40.800 0.070 0.000 1.180 121 D HN 0.795 nan 8.370 nan 0.000 0.438 122 G N 1.910 110.738 108.800 0.046 0.000 2.141 122 G HA2 -0.310 3.642 3.960 -0.012 0.000 0.242 122 G HA3 -0.310 3.642 3.960 -0.012 0.000 0.242 122 G C 0.980 175.904 174.900 0.039 0.000 0.982 122 G CA 0.673 45.795 45.100 0.036 0.000 0.662 122 G HN 0.692 nan 8.290 nan 0.000 0.527 123 S N -0.298 115.426 115.700 0.040 0.000 2.584 123 S HA 0.072 4.534 4.470 -0.012 0.000 0.240 123 S C 2.127 176.743 174.600 0.027 0.000 0.975 123 S CA 1.646 59.864 58.200 0.029 0.000 0.949 123 S CB -0.017 63.199 63.200 0.026 0.000 0.761 123 S HN 0.610 nan 8.310 nan 0.000 0.536 124 S N 3.523 119.243 115.700 0.034 0.000 2.327 124 S HA -0.013 4.449 4.470 -0.012 0.000 0.213 124 S C 1.474 176.093 174.600 0.032 0.000 1.032 124 S CA 0.796 59.018 58.200 0.036 0.000 0.960 124 S CB -0.472 62.758 63.200 0.049 0.000 0.900 124 S HN 0.840 nan 8.310 nan 0.000 0.469 125 N N 2.844 121.564 118.700 0.034 0.000 2.413 125 N HA 0.028 4.761 4.740 -0.012 0.000 0.207 125 N C 1.000 176.524 175.510 0.022 0.000 1.206 125 N CA 0.004 53.072 53.050 0.029 0.000 0.832 125 N CB -0.961 37.545 38.487 0.032 0.000 1.037 125 N HN 0.478 nan 8.380 nan 0.000 0.467 126 I N -1.913 118.670 120.570 0.021 0.000 2.315 126 I HA -0.238 3.924 4.170 -0.012 0.000 0.251 126 I C 1.429 177.554 176.117 0.012 0.000 1.125 126 I CA 1.303 62.613 61.300 0.016 0.000 1.392 126 I CB -0.544 37.462 38.000 0.010 0.000 1.065 126 I HN -0.015 nan 8.210 nan 0.000 0.424 127 D N 1.401 121.808 120.400 0.012 0.000 2.097 127 D HA -0.152 4.481 4.640 -0.012 0.000 0.195 127 D C 2.037 178.344 176.300 0.011 0.000 0.989 127 D CA 2.168 56.174 54.000 0.009 0.000 0.827 127 D CB -0.182 40.623 40.800 0.009 0.000 0.966 127 D HN 0.665 nan 8.370 nan 0.000 0.456 128 C N 0.918 120.226 119.300 0.014 0.000 2.514 128 C HA 0.198 4.650 4.460 -0.012 0.000 0.289 128 C C 1.686 176.685 174.990 0.015 0.000 1.458 128 C CA -0.475 58.551 59.018 0.014 0.000 1.669 128 C CB -1.914 25.835 27.740 0.016 0.000 1.613 128 C HN 0.423 nan 8.230 nan 0.000 0.594 129 L N -1.251 119.982 121.223 0.016 0.000 4.625 129 L HA -0.173 4.160 4.340 -0.012 0.000 0.428 129 L C 0.749 177.634 176.870 0.024 0.000 1.129 129 L CA 0.737 55.589 54.840 0.020 0.000 0.978 129 L CB -2.518 39.553 42.059 0.019 0.000 2.043 129 L HN 0.618 nan 8.230 nan 0.000 0.847 130 V N -1.282 118.644 119.914 0.020 0.000 2.390 130 V HA 0.223 4.336 4.120 -0.012 0.000 0.260 130 V C 1.329 177.435 176.094 0.019 0.000 1.043 130 V CA 0.089 62.397 62.300 0.014 0.000 1.047 130 V CB 0.739 32.563 31.823 0.003 0.000 1.066 130 V HN 0.359 nan 8.190 nan 0.000 0.481 131 S N 6.589 122.304 115.700 0.025 0.000 4.120 131 S HA -0.091 4.372 4.470 -0.012 0.000 0.435 131 S C 0.258 174.879 174.600 0.035 0.000 0.694 131 S CA 1.062 59.282 58.200 0.033 0.000 1.628 131 S CB -1.466 61.740 63.200 0.009 0.000 1.391 131 S HN 1.043 nan 8.310 nan 0.000 0.490 132 I N -0.376 120.250 120.570 0.094 0.000 3.223 132 I HA 0.983 5.146 4.170 -0.012 0.000 0.317 132 I C 0.683 176.934 176.117 0.223 0.000 1.050 132 I CA -0.776 60.595 61.300 0.119 0.000 1.069 132 I CB 1.325 39.392 38.000 0.113 0.000 1.406 132 I HN 0.494 nan 8.210 nan 0.000 0.596 133 G N 0.491 109.437 108.800 0.242 0.000 2.488 133 G HA2 0.508 4.460 3.960 -0.012 0.000 0.301 133 G HA3 0.508 4.460 3.960 -0.012 0.000 0.301 133 G C -1.575 173.503 174.900 0.297 0.000 1.339 133 G CA -0.592 44.668 45.100 0.266 0.000 0.803 133 G HN 0.697 nan 8.290 nan 0.000 0.482 134 T N 0.566 115.276 114.554 0.259 0.000 2.829 134 T HA 0.691 5.033 4.350 -0.012 0.000 0.280 134 T C -0.306 174.547 174.700 0.256 0.000 0.999 134 T CA -0.164 62.107 62.100 0.285 0.000 0.983 134 T CB 1.197 70.264 68.868 0.332 0.000 0.968 134 T HN 0.468 nan 8.240 nan 0.000 0.446 135 I N 3.658 124.386 120.570 0.264 0.000 2.545 135 I HA 0.705 4.868 4.170 -0.012 0.000 0.292 135 I C -1.009 175.281 176.117 0.288 0.000 1.040 135 I CA -1.212 60.200 61.300 0.186 0.000 1.068 135 I CB 1.760 39.828 38.000 0.113 0.000 1.251 135 I HN 0.659 nan 8.210 nan 0.000 0.424 136 F N 2.281 122.301 119.950 0.117 0.000 2.645 136 F HA 0.951 5.470 4.527 -0.013 0.000 0.310 136 F C -0.464 175.339 175.800 0.005 0.000 1.102 136 F CA -0.970 57.090 58.000 0.100 0.000 0.952 136 F CB 1.700 40.715 39.000 0.025 0.000 1.326 136 F HN 0.446 nan 8.300 nan 0.000 0.456 137 G N 1.854 110.716 108.800 0.103 0.000 2.701 137 G HA2 0.677 4.630 3.960 -0.012 0.000 0.300 137 G HA3 0.677 4.630 3.960 -0.012 0.000 0.300 137 G C -1.943 172.883 174.900 -0.123 0.000 1.410 137 G CA -0.932 44.076 45.100 -0.152 0.000 1.014 137 G HN 0.787 nan 8.290 nan 0.000 0.509 138 I N 1.401 121.816 120.570 -0.259 0.000 2.406 138 I HA 0.425 4.587 4.170 -0.012 0.000 0.290 138 I C -1.076 174.892 176.117 -0.248 0.000 0.999 138 I CA -0.835 60.365 61.300 -0.166 0.000 1.124 138 I CB 1.804 39.717 38.000 -0.145 0.000 1.289 138 I HN 0.352 nan 8.210 nan 0.000 0.441 139 Y N 4.341 124.721 120.300 0.133 0.000 2.509 139 Y HA 0.565 5.108 4.550 -0.011 0.000 0.341 139 Y C 0.141 176.187 175.900 0.245 0.000 1.038 139 Y CA -0.900 57.282 58.100 0.135 0.000 1.089 139 Y CB 1.370 39.875 38.460 0.075 0.000 1.241 139 Y HN 0.388 nan 8.280 nan 0.000 0.468 140 R N 2.743 123.432 120.500 0.315 0.000 2.297 140 R HA 0.208 4.541 4.340 -0.012 0.000 0.308 140 R C -0.329 175.990 176.300 0.032 0.000 1.029 140 R CA -0.687 55.440 56.100 0.044 0.000 0.929 140 R CB 1.014 31.305 30.300 -0.014 0.000 1.046 140 R HN 0.785 nan 8.270 nan 0.000 0.461 141 K N 3.407 123.781 120.400 -0.044 0.000 2.382 141 K HA -0.011 4.302 4.320 -0.012 0.000 0.275 141 K C 0.288 176.866 176.600 -0.036 0.000 1.009 141 K CA 0.375 56.648 56.287 -0.024 0.000 0.970 141 K CB 0.678 33.157 32.500 -0.035 0.000 0.934 141 K HN 0.509 nan 8.250 nan 0.000 0.479 142 K N 0.817 121.201 120.400 -0.026 0.000 2.306 142 K HA 0.012 4.325 4.320 -0.012 0.000 0.200 142 K C 0.409 176.995 176.600 -0.023 0.000 1.083 142 K CA 0.191 56.464 56.287 -0.024 0.000 0.959 142 K CB 0.308 32.797 32.500 -0.018 0.000 0.994 142 K HN 0.735 nan 8.250 nan 0.000 0.492 143 S N 1.203 116.889 115.700 -0.023 0.000 2.562 143 S HA -0.002 4.460 4.470 -0.012 0.000 0.281 143 S C 1.100 175.689 174.600 -0.017 0.000 1.333 143 S CA -0.235 57.954 58.200 -0.019 0.000 1.052 143 S CB 1.162 64.351 63.200 -0.018 0.000 0.884 143 S HN 0.293 nan 8.310 nan 0.000 0.506 144 T N -0.527 114.018 114.554 -0.014 0.000 2.995 144 T HA -0.050 4.292 4.350 -0.012 0.000 0.269 144 T C 0.702 175.396 174.700 -0.010 0.000 1.091 144 T CA 0.707 62.799 62.100 -0.013 0.000 1.128 144 T CB -0.768 68.093 68.868 -0.011 0.000 0.891 144 T HN 0.869 nan 8.240 nan 0.000 0.492 145 D N 1.402 121.797 120.400 -0.009 0.000 2.393 145 D HA 0.012 4.645 4.640 -0.012 0.000 0.246 145 D C -0.031 176.267 176.300 -0.004 0.000 1.275 145 D CA -0.534 53.463 54.000 -0.006 0.000 0.979 145 D CB 0.677 41.474 40.800 -0.005 0.000 1.101 145 D HN 0.020 nan 8.370 nan 0.000 0.505 146 E N 0.581 120.780 120.200 -0.001 0.000 2.452 146 E HA 0.092 4.435 4.350 -0.012 0.000 0.261 146 E C -1.945 174.656 176.600 0.003 0.000 0.987 146 E CA -1.069 55.333 56.400 0.003 0.000 0.926 146 E CB 0.053 29.756 29.700 0.004 0.000 0.934 146 E HN 0.252 nan 8.360 nan 0.000 0.452 147 P HA -0.029 nan 4.420 nan 0.000 0.267 147 P C -0.503 176.802 177.300 0.009 0.000 1.200 147 P CA 0.368 63.474 63.100 0.010 0.000 0.772 147 P CB 0.692 32.404 31.700 0.019 0.000 0.855 148 S N -0.369 115.335 115.700 0.006 0.000 2.661 148 S HA 0.283 4.746 4.470 -0.012 0.000 0.268 148 S C 0.905 175.506 174.600 0.000 0.000 1.162 148 S CA -0.460 57.743 58.200 0.004 0.000 0.817 148 S CB 0.312 63.512 63.200 -0.000 0.000 1.141 148 S HN 0.258 nan 8.310 nan 0.000 0.477 149 T N 1.770 116.324 114.554 -0.001 0.000 2.778 149 T HA -0.157 4.186 4.350 -0.012 0.000 0.269 149 T C 1.787 176.472 174.700 -0.024 0.000 1.050 149 T CA 1.973 64.068 62.100 -0.008 0.000 1.137 149 T CB -0.703 68.162 68.868 -0.006 0.000 0.860 149 T HN 0.792 nan 8.240 nan 0.000 0.468 150 K N 1.447 121.832 120.400 -0.025 0.000 2.152 150 K HA -0.205 4.108 4.320 -0.012 0.000 0.206 150 K C 1.482 178.045 176.600 -0.062 0.000 1.048 150 K CA 1.903 58.166 56.287 -0.040 0.000 0.933 150 K CB -0.288 32.193 32.500 -0.031 0.000 0.721 150 K HN 0.205 nan 8.250 nan 0.000 0.447 151 D N 1.127 121.499 120.400 -0.047 0.000 2.218 151 D HA -0.106 4.527 4.640 -0.012 0.000 0.204 151 D C 1.780 178.018 176.300 -0.103 0.000 0.976 151 D CA 1.471 55.435 54.000 -0.059 0.000 0.853 151 D CB 0.037 40.827 40.800 -0.017 0.000 0.939 151 D HN 0.508 nan 8.370 nan 0.000 0.481 152 A N 0.176 122.952 122.820 -0.073 0.000 2.169 152 A HA 0.075 4.388 4.320 -0.012 0.000 0.212 152 A C 1.428 178.911 177.584 -0.168 0.000 1.153 152 A CA 0.030 52.020 52.037 -0.078 0.000 0.756 152 A CB -0.120 18.883 19.000 0.004 0.000 0.813 152 A HN 0.146 nan 8.150 nan 0.000 0.471 153 L N 1.243 122.370 121.223 -0.161 0.000 2.598 153 L HA 0.229 4.562 4.340 -0.012 0.000 0.241 153 L C -0.260 176.487 176.870 -0.206 0.000 1.244 153 L CA -0.085 54.663 54.840 -0.153 0.000 1.198 153 L CB -0.137 41.869 42.059 -0.088 0.000 1.448 153 L HN 0.396 nan 8.230 nan 0.000 0.406 154 Q N 2.087 121.664 119.800 -0.372 0.000 2.345 154 Q HA 0.476 4.808 4.340 -0.012 0.000 0.268 154 Q C -2.344 173.525 176.000 -0.219 0.000 1.054 154 Q CA -2.029 53.550 55.803 -0.373 0.000 0.835 154 Q CB 2.579 30.907 28.738 -0.684 0.000 1.339 154 Q HN 0.106 nan 8.270 nan 0.000 0.447 155 P HA -0.043 nan 4.420 nan 0.000 0.271 155 P C 0.386 177.793 177.300 0.178 0.000 1.218 155 P CA 0.199 63.327 63.100 0.047 0.000 0.780 155 P CB 0.780 32.507 31.700 0.044 0.000 0.901 156 G N 2.846 111.763 108.800 0.194 0.000 2.485 156 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.221 156 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.221 156 G C 1.611 176.659 174.900 0.246 0.000 1.115 156 G CA 0.317 45.559 45.100 0.237 0.000 0.751 156 G HN 0.526 nan 8.290 nan 0.000 0.567 157 R N 0.050 120.675 120.500 0.208 0.000 2.293 157 R HA -0.010 4.323 4.340 -0.012 0.000 0.219 157 R C 1.480 177.918 176.300 0.230 0.000 1.091 157 R CA 0.764 56.992 56.100 0.213 0.000 1.004 157 R CB -0.043 30.340 30.300 0.139 0.000 0.865 157 R HN 0.206 nan 8.270 nan 0.000 0.469 158 N N -0.012 118.842 118.700 0.257 0.000 2.398 158 N HA 0.040 4.773 4.740 -0.012 0.000 0.188 158 N C -0.307 175.382 175.510 0.298 0.000 1.122 158 N CA 0.199 53.412 53.050 0.272 0.000 0.866 158 N CB 0.196 38.831 38.487 0.246 0.000 0.970 158 N HN 0.138 nan 8.380 nan 0.000 0.462 159 L N 0.641 121.918 121.223 0.089 0.000 2.485 159 L HA 0.021 4.354 4.340 -0.012 0.000 0.275 159 L C 1.690 178.406 176.870 -0.256 0.000 1.207 159 L CA -0.177 54.431 54.840 -0.387 0.000 0.855 159 L CB 0.892 42.417 42.059 -0.890 0.000 1.114 159 L HN -0.031 nan 8.230 nan 0.000 0.485 160 V N 0.272 120.058 119.914 -0.213 0.000 3.565 160 V HA 0.570 4.683 4.120 -0.012 0.000 0.260 160 V C 0.485 176.512 176.094 -0.111 0.000 1.231 160 V CA 0.782 63.059 62.300 -0.038 0.000 1.100 160 V CB 0.467 32.365 31.823 0.126 0.000 0.807 160 V HN 0.771 nan 8.190 nan 0.000 0.454 161 A N -0.468 122.156 122.820 -0.327 0.000 2.608 161 A HA 0.971 5.284 4.320 -0.012 0.000 0.292 161 A C -0.682 176.675 177.584 -0.379 0.000 1.066 161 A CA -0.067 51.838 52.037 -0.220 0.000 0.676 161 A CB 1.294 20.245 19.000 -0.082 0.000 1.277 161 A HN 1.878 nan 8.150 nan 0.000 0.413 162 A N -0.444 122.228 122.820 -0.246 0.000 2.597 162 A HA 1.026 5.339 4.320 -0.012 0.000 0.292 162 A C -0.170 177.150 177.584 -0.441 0.000 1.057 162 A CA 0.231 52.034 52.037 -0.390 0.000 0.674 162 A CB 0.878 19.639 19.000 -0.397 0.000 1.278 162 A HN 2.806 nan 8.150 nan 0.000 0.416 163 G N -0.964 107.266 108.800 -0.949 0.000 2.321 163 G HA2 0.729 4.682 3.960 -0.012 0.000 0.296 163 G HA3 0.729 4.682 3.960 -0.012 0.000 0.296 163 G C -1.436 172.953 174.900 -0.853 0.000 1.287 163 G CA 0.401 45.026 45.100 -0.793 0.000 0.846 163 G HN 2.254 nan 8.290 nan 0.000 0.508 164 Y N -2.760 117.308 120.300 -0.388 0.000 2.670 164 Y HA 0.875 5.417 4.550 -0.014 0.000 0.334 164 Y C -0.338 175.501 175.900 -0.101 0.000 1.185 164 Y CA -1.411 56.574 58.100 -0.193 0.000 1.053 164 Y CB 1.232 39.594 38.460 -0.163 0.000 1.298 164 Y HN 1.430 nan 8.280 nan 0.000 0.459 165 A N 1.745 124.616 122.820 0.085 0.000 2.343 165 A HA 0.708 5.021 4.320 -0.012 0.000 0.316 165 A C -2.145 175.274 177.584 -0.275 0.000 1.104 165 A CA -0.673 51.258 52.037 -0.177 0.000 0.768 165 A CB 1.391 20.213 19.000 -0.296 0.000 1.213 165 A HN 0.817 nan 8.150 nan 0.000 0.456 166 L N 2.720 123.784 121.223 -0.266 0.000 2.287 166 L HA 0.581 4.913 4.340 -0.012 0.000 0.287 166 L C -1.496 175.180 176.870 -0.324 0.000 1.022 166 L CA -0.371 54.320 54.840 -0.247 0.000 0.814 166 L CB 0.487 42.415 42.059 -0.218 0.000 1.217 166 L HN 0.577 nan 8.230 nan 0.000 0.420 167 Y N 5.366 125.684 120.300 0.031 0.000 2.691 167 Y HA 0.619 5.158 4.550 -0.019 0.000 0.338 167 Y C 0.940 176.846 175.900 0.010 0.000 1.148 167 Y CA 0.078 58.195 58.100 0.029 0.000 1.430 167 Y CB 0.420 38.899 38.460 0.032 0.000 1.303 167 Y HN 0.728 nan 8.280 nan 0.000 0.499 168 G N -0.212 108.637 108.800 0.083 0.000 3.264 168 G HA2 0.176 4.129 3.960 -0.012 0.000 0.168 168 G HA3 0.176 4.129 3.960 -0.012 0.000 0.168 168 G C 0.745 175.675 174.900 0.050 0.000 1.145 168 G CA -0.434 44.701 45.100 0.058 0.000 0.855 168 G HN 0.302 nan 8.290 nan 0.000 0.629 169 S N -0.003 115.719 115.700 0.036 0.000 2.413 169 S HA 0.086 4.549 4.470 -0.012 0.000 0.237 169 S C 0.971 175.586 174.600 0.026 0.000 1.044 169 S CA 1.534 59.752 58.200 0.030 0.000 1.024 169 S CB -0.375 62.842 63.200 0.029 0.000 0.829 169 S HN 1.213 nan 8.310 nan 0.000 0.475 170 A N 0.293 123.128 122.820 0.026 0.000 2.556 170 A HA 0.648 4.961 4.320 -0.012 0.000 0.294 170 A C -0.523 177.077 177.584 0.027 0.000 1.091 170 A CA -0.703 51.346 52.037 0.021 0.000 0.704 170 A CB 1.174 20.182 19.000 0.013 0.000 1.300 170 A HN 0.050 nan 8.150 nan 0.000 0.406 171 T N 3.389 117.967 114.554 0.039 0.000 2.744 171 T HA 0.542 4.885 4.350 -0.012 0.000 0.291 171 T C 0.006 174.764 174.700 0.096 0.000 0.957 171 T CA -0.087 62.049 62.100 0.060 0.000 1.002 171 T CB 0.202 69.143 68.868 0.121 0.000 0.919 171 T HN 0.517 nan 8.240 nan 0.000 0.468 172 M N 3.527 123.141 119.600 0.024 0.000 2.598 172 M HA 0.591 5.064 4.480 -0.012 0.000 0.317 172 M C -0.863 175.418 176.300 -0.031 0.000 1.179 172 M CA -0.984 54.335 55.300 0.032 0.000 0.936 172 M CB 2.089 34.622 32.600 -0.113 0.000 1.713 172 M HN 0.458 nan 8.290 nan 0.000 0.460 173 L N 1.840 123.028 121.223 -0.059 0.000 2.441 173 L HA 0.600 4.933 4.340 -0.012 0.000 0.270 173 L C -1.579 175.179 176.870 -0.187 0.000 0.973 173 L CA -0.587 54.099 54.840 -0.258 0.000 0.842 173 L CB 1.732 43.418 42.059 -0.622 0.000 1.239 173 L HN 0.497 nan 8.230 nan 0.000 0.406 174 V N 6.004 125.661 119.914 -0.429 0.000 2.398 174 V HA 0.471 4.584 4.120 -0.012 0.000 0.286 174 V C -0.239 175.660 176.094 -0.325 0.000 1.026 174 V CA -0.431 61.619 62.300 -0.416 0.000 0.868 174 V CB 1.682 33.031 31.823 -0.791 0.000 0.982 174 V HN 0.574 nan 8.190 nan 0.000 0.443 175 L N 4.193 125.357 121.223 -0.098 0.000 2.385 175 L HA 0.831 5.164 4.340 -0.012 0.000 0.273 175 L C -0.243 176.652 176.870 0.041 0.000 0.990 175 L CA -0.625 54.203 54.840 -0.020 0.000 0.821 175 L CB 2.018 44.110 42.059 0.055 0.000 1.279 175 L HN 0.720 nan 8.230 nan 0.000 0.412 176 A N 3.503 126.378 122.820 0.092 0.000 2.293 176 A HA 0.713 5.026 4.320 -0.012 0.000 0.312 176 A C 0.054 177.839 177.584 0.335 0.000 1.309 176 A CA -0.195 51.963 52.037 0.202 0.000 0.839 176 A CB 1.040 20.205 19.000 0.275 0.000 1.155 176 A HN 0.804 nan 8.150 nan 0.000 0.501 177 G N 0.600 109.560 108.800 0.268 0.000 2.568 177 G HA2 0.456 4.409 3.960 -0.012 0.000 0.293 177 G HA3 0.456 4.409 3.960 -0.012 0.000 0.293 177 G C 0.744 175.800 174.900 0.259 0.000 1.347 177 G CA -0.100 45.157 45.100 0.261 0.000 1.039 177 G HN 1.112 nan 8.290 nan 0.000 0.523 178 G N -1.152 107.774 108.800 0.211 0.000 3.374 178 G HA2 0.323 4.276 3.960 -0.012 0.000 0.252 178 G HA3 0.323 4.276 3.960 -0.012 0.000 0.252 178 G C 0.872 175.824 174.900 0.088 0.000 1.326 178 G CA 0.896 46.094 45.100 0.163 0.000 1.133 178 G HN 1.186 nan 8.290 nan 0.000 0.528 179 S N -2.289 113.464 115.700 0.089 0.000 2.904 179 S HA 0.563 5.026 4.470 -0.012 0.000 0.260 179 S C 0.561 175.200 174.600 0.066 0.000 1.000 179 S CA 0.602 58.841 58.200 0.066 0.000 1.274 179 S CB 0.615 63.858 63.200 0.071 0.000 1.196 179 S HN 1.525 nan 8.310 nan 0.000 0.678 180 G N 0.419 109.254 108.800 0.059 0.000 2.361 180 G HA2 0.306 4.259 3.960 -0.012 0.000 0.331 180 G HA3 0.306 4.259 3.960 -0.012 0.000 0.331 180 G C -1.708 173.219 174.900 0.044 0.000 1.324 180 G CA -0.276 44.844 45.100 0.033 0.000 0.984 180 G HN 0.824 nan 8.290 nan 0.000 0.586 181 V N 1.684 121.595 119.914 -0.004 0.000 2.435 181 V HA 0.648 4.760 4.120 -0.012 0.000 0.290 181 V C -0.388 175.656 176.094 -0.082 0.000 1.030 181 V CA -1.009 61.274 62.300 -0.028 0.000 0.881 181 V CB 1.656 33.447 31.823 -0.052 0.000 0.983 181 V HN 0.668 nan 8.190 nan 0.000 0.445 182 N N 2.093 120.715 118.700 -0.130 0.000 2.249 182 N HA 0.358 5.091 4.740 -0.012 0.000 0.296 182 N C -0.993 174.293 175.510 -0.373 0.000 1.051 182 N CA -0.381 52.468 53.050 -0.336 0.000 0.815 182 N CB 2.264 40.396 38.487 -0.593 0.000 1.487 182 N HN 0.585 nan 8.380 nan 0.000 0.475 183 S N 1.617 117.053 115.700 -0.439 0.000 2.462 183 S HA 0.656 5.118 4.470 -0.012 0.000 0.294 183 S C -1.160 173.150 174.600 -0.483 0.000 1.144 183 S CA -0.495 57.525 58.200 -0.299 0.000 1.088 183 S CB -0.042 63.066 63.200 -0.152 0.000 1.009 183 S HN 0.320 nan 8.310 nan 0.000 0.484 184 F N 3.634 123.509 119.950 -0.125 0.000 2.495 184 F HA 0.545 5.062 4.527 -0.016 0.000 0.327 184 F C 0.233 176.082 175.800 0.083 0.000 1.103 184 F CA -0.794 57.183 58.000 -0.039 0.000 0.949 184 F CB 1.921 40.881 39.000 -0.068 0.000 1.142 184 F HN 0.425 nan 8.300 nan 0.000 0.457 185 M N 4.331 124.093 119.600 0.269 0.000 2.383 185 M HA 0.521 4.994 4.480 -0.012 0.000 0.325 185 M C -1.554 174.842 176.300 0.160 0.000 1.092 185 M CA -1.240 54.177 55.300 0.194 0.000 0.961 185 M CB 1.541 34.184 32.600 0.071 0.000 1.672 185 M HN 0.622 nan 8.290 nan 0.000 0.438 186 L N 4.892 126.120 121.223 0.008 0.000 2.361 186 L HA 0.256 4.589 4.340 -0.012 0.000 0.278 186 L C -0.608 176.148 176.870 -0.190 0.000 1.113 186 L CA 0.565 55.180 54.840 -0.375 0.000 0.849 186 L CB 0.407 42.087 42.059 -0.633 0.000 1.155 186 L HN 0.607 nan 8.230 nan 0.000 0.452 187 D N 7.593 127.895 120.400 -0.164 0.000 2.380 187 D HA 0.216 4.849 4.640 -0.012 0.000 0.230 187 D C -1.809 174.428 176.300 -0.104 0.000 1.154 187 D CA -1.914 52.034 54.000 -0.087 0.000 0.859 187 D CB 1.618 42.399 40.800 -0.032 0.000 1.045 187 D HN 0.440 nan 8.370 nan 0.000 0.495 188 P HA -0.070 nan 4.420 nan 0.000 0.226 188 P C 1.009 178.285 177.300 -0.041 0.000 1.153 188 P CA 0.422 63.477 63.100 -0.075 0.000 0.777 188 P CB 0.373 32.038 31.700 -0.059 0.000 0.794 189 A N 1.169 123.975 122.820 -0.023 0.000 1.873 189 A HA -0.093 4.220 4.320 -0.012 0.000 0.215 189 A C 2.128 179.743 177.584 0.051 0.000 1.186 189 A CA 1.724 53.769 52.037 0.013 0.000 0.616 189 A CB -1.246 17.758 19.000 0.006 0.000 0.823 189 A HN 0.373 nan 8.150 nan 0.000 0.442 190 I N -4.907 115.701 120.570 0.063 0.000 4.018 190 I HA 0.497 4.660 4.170 -0.012 0.000 0.337 190 I C 1.033 177.151 176.117 0.002 0.000 1.327 190 I CA 0.356 61.696 61.300 0.067 0.000 1.100 190 I CB -0.018 38.065 38.000 0.138 0.000 1.025 190 I HN 0.337 nan 8.210 nan 0.000 0.396 191 G N 1.957 110.729 108.800 -0.046 0.000 2.350 191 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.298 191 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.298 191 G C -0.425 174.408 174.900 -0.111 0.000 1.037 191 G CA 0.523 45.562 45.100 -0.102 0.000 1.074 191 G HN 0.616 nan 8.290 nan 0.000 0.511 192 E N -1.424 118.698 120.200 -0.131 0.000 2.356 192 E HA 0.705 5.048 4.350 -0.012 0.000 0.275 192 E C -0.644 175.892 176.600 -0.107 0.000 0.904 192 E CA -0.847 55.519 56.400 -0.056 0.000 0.757 192 E CB 0.957 30.677 29.700 0.033 0.000 1.232 192 E HN 0.105 nan 8.360 nan 0.000 0.442 193 F N 2.479 122.436 119.950 0.012 0.000 2.404 193 F HA 0.395 4.929 4.527 0.011 0.000 0.358 193 F C 0.025 175.908 175.800 0.139 0.000 1.120 193 F CA -0.497 57.530 58.000 0.045 0.000 1.144 193 F CB 0.464 39.443 39.000 -0.035 0.000 1.133 193 F HN 0.271 nan 8.300 nan 0.000 0.495 194 I N 4.570 125.314 120.570 0.291 0.000 2.365 194 I HA 0.146 4.309 4.170 -0.012 0.000 0.291 194 I C -0.326 175.938 176.117 0.246 0.000 1.004 194 I CA -0.599 60.846 61.300 0.241 0.000 1.311 194 I CB 1.000 39.072 38.000 0.121 0.000 1.401 194 I HN 0.318 nan 8.210 nan 0.000 0.491 195 L N 7.951 129.288 121.223 0.189 0.000 2.559 195 L HA 0.046 4.379 4.340 -0.012 0.000 0.274 195 L C 0.514 177.250 176.870 -0.224 0.000 1.205 195 L CA 0.917 55.584 54.840 -0.288 0.000 0.907 195 L CB 0.626 42.514 42.059 -0.286 0.000 1.153 195 L HN 0.566 nan 8.230 nan 0.000 0.490 196 V N 3.224 122.949 119.914 -0.315 0.000 3.013 196 V HA 0.259 4.371 4.120 -0.012 0.000 0.238 196 V C 0.246 176.221 176.094 -0.199 0.000 1.161 196 V CA 0.479 62.671 62.300 -0.180 0.000 1.170 196 V CB 0.174 31.931 31.823 -0.109 0.000 0.917 196 V HN 0.771 nan 8.190 nan 0.000 0.478 197 D N 0.746 120.976 120.400 -0.283 0.000 2.757 197 D HA 0.394 5.027 4.640 -0.012 0.000 0.249 197 D C -0.939 175.192 176.300 -0.281 0.000 1.168 197 D CA -0.304 53.562 54.000 -0.224 0.000 0.870 197 D CB 2.196 42.885 40.800 -0.184 0.000 1.411 197 D HN 0.248 nan 8.370 nan 0.000 0.525 198 K N 1.260 121.545 120.400 -0.191 0.000 2.138 198 K HA 0.287 4.600 4.320 -0.012 0.000 0.263 198 K C -0.027 176.514 176.600 -0.098 0.000 0.965 198 K CA -0.742 55.450 56.287 -0.159 0.000 0.868 198 K CB 1.301 33.755 32.500 -0.076 0.000 1.083 198 K HN 0.354 nan 8.250 nan 0.000 0.443 199 N N 0.981 119.639 118.700 -0.070 0.000 2.652 199 N HA -0.198 4.535 4.740 -0.012 0.000 0.281 199 N C -0.408 175.067 175.510 -0.058 0.000 1.084 199 N CA 0.224 53.251 53.050 -0.037 0.000 0.775 199 N CB -0.487 37.998 38.487 -0.004 0.000 0.923 199 N HN 0.442 nan 8.380 nan 0.000 0.558 200 V N -0.678 119.188 119.914 -0.080 0.000 2.775 200 V HA 0.556 4.669 4.120 -0.012 0.000 0.299 200 V C 0.328 176.383 176.094 -0.066 0.000 1.062 200 V CA -0.176 62.074 62.300 -0.083 0.000 1.063 200 V CB 1.757 33.516 31.823 -0.108 0.000 0.994 200 V HN 0.157 nan 8.190 nan 0.000 0.483 201 K N 4.470 124.833 120.400 -0.062 0.000 2.397 201 K HA 0.544 4.857 4.320 -0.012 0.000 0.253 201 K C -0.677 175.892 176.600 -0.050 0.000 0.932 201 K CA -0.678 55.580 56.287 -0.049 0.000 0.795 201 K CB 2.451 34.928 32.500 -0.037 0.000 1.159 201 K HN 0.956 nan 8.250 nan 0.000 0.424 202 I N 2.872 123.416 120.570 -0.042 0.000 2.634 202 I HA 0.026 4.189 4.170 -0.012 0.000 0.284 202 I C 0.571 176.678 176.117 -0.018 0.000 1.124 202 I CA -0.198 61.081 61.300 -0.035 0.000 1.417 202 I CB 0.554 38.541 38.000 -0.021 0.000 1.396 202 I HN 0.481 nan 8.210 nan 0.000 0.571 203 K N 7.009 127.402 120.400 -0.011 0.000 2.380 203 K HA 0.106 4.419 4.320 -0.012 0.000 0.267 203 K C 0.390 177.000 176.600 0.017 0.000 0.990 203 K CA -0.680 55.608 56.287 0.002 0.000 0.946 203 K CB 0.461 32.966 32.500 0.007 0.000 0.937 203 K HN 0.426 nan 8.250 nan 0.000 0.491 204 K N 1.054 121.466 120.400 0.020 0.000 2.097 204 K HA -0.105 4.208 4.320 -0.012 0.000 0.206 204 K C 0.333 176.964 176.600 0.052 0.000 1.049 204 K CA 1.455 57.761 56.287 0.031 0.000 0.933 204 K CB -0.183 32.333 32.500 0.027 0.000 0.717 204 K HN 0.664 nan 8.250 nan 0.000 0.442 205 K N -0.373 120.058 120.400 0.053 0.000 2.501 205 K HA 0.422 4.735 4.320 -0.012 0.000 0.252 205 K C -0.715 175.911 176.600 0.044 0.000 0.934 205 K CA -0.441 55.894 56.287 0.080 0.000 0.797 205 K CB 2.048 34.601 32.500 0.089 0.000 1.270 205 K HN 0.097 nan 8.250 nan 0.000 0.431 206 G N 0.853 109.681 108.800 0.048 0.000 2.735 206 G HA2 0.267 4.220 3.960 -0.012 0.000 0.301 206 G HA3 0.267 4.220 3.960 -0.012 0.000 0.301 206 G C -0.493 174.184 174.900 -0.372 0.000 1.279 206 G CA -0.917 44.145 45.100 -0.062 0.000 1.019 206 G HN 0.801 nan 8.290 nan 0.000 0.497 207 N N -1.692 116.699 118.700 -0.515 0.000 2.351 207 N HA 0.357 5.090 4.740 -0.012 0.000 0.254 207 N C -0.584 174.551 175.510 -0.626 0.000 1.241 207 N CA -0.262 52.161 53.050 -1.046 0.000 0.883 207 N CB 0.460 38.623 38.487 -0.539 0.000 1.202 207 N HN 0.306 nan 8.380 nan 0.000 0.512 208 I N 1.024 121.451 120.570 -0.238 0.000 2.619 208 I HA 0.379 4.542 4.170 -0.012 0.000 0.292 208 I C -1.362 174.949 176.117 0.323 0.000 1.100 208 I CA -1.379 59.951 61.300 0.049 0.000 1.043 208 I CB 1.687 39.681 38.000 -0.011 0.000 1.239 208 I HN 0.115 nan 8.210 nan 0.000 0.420 209 Y N 3.186 123.646 120.300 0.267 0.000 2.485 209 Y HA 0.818 5.362 4.550 -0.011 0.000 0.345 209 Y C -0.611 175.387 175.900 0.163 0.000 0.998 209 Y CA -1.212 57.028 58.100 0.232 0.000 1.059 209 Y CB 1.841 40.414 38.460 0.188 0.000 1.234 209 Y HN 0.391 nan 8.280 nan 0.000 0.461 210 S N 5.423 121.260 115.700 0.228 0.000 2.672 210 S HA 0.835 5.297 4.470 -0.012 0.000 0.291 210 S C -1.412 173.240 174.600 0.086 0.000 1.145 210 S CA -0.564 57.761 58.200 0.208 0.000 1.013 210 S CB 0.230 63.667 63.200 0.395 0.000 1.017 210 S HN 1.209 nan 8.310 nan 0.000 0.487 211 L N 2.302 123.465 121.223 -0.100 0.000 2.921 211 L HA 0.623 4.956 4.340 -0.012 0.000 0.261 211 L C -1.482 174.852 176.870 -0.894 0.000 0.984 211 L CA -1.073 53.443 54.840 -0.540 0.000 0.951 211 L CB 1.395 43.230 42.059 -0.373 0.000 1.495 211 L HN 0.517 nan 8.230 nan 0.000 0.414 212 N N 1.499 119.521 118.700 -1.131 0.000 2.421 212 N HA 0.129 4.862 4.740 -0.012 0.000 0.260 212 N C 0.322 175.750 175.510 -0.137 0.000 1.173 212 N CA 0.214 52.846 53.050 -0.698 0.000 0.960 212 N CB 0.532 38.759 38.487 -0.435 0.000 1.273 212 N HN 0.816 nan 8.380 nan 0.000 0.497 213 E N 1.424 121.594 120.200 -0.049 0.000 2.516 213 E HA -0.040 4.303 4.350 -0.012 0.000 0.199 213 E C 1.321 177.887 176.600 -0.057 0.000 1.069 213 E CA 0.182 56.657 56.400 0.126 0.000 0.876 213 E CB 0.143 29.931 29.700 0.147 0.000 0.843 213 E HN 0.703 nan 8.360 nan 0.000 0.530 214 G N 0.073 108.764 108.800 -0.182 0.000 2.598 214 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.215 214 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.215 214 G C 0.630 175.318 174.900 -0.353 0.000 1.131 214 G CA 0.218 45.158 45.100 -0.266 0.000 0.785 214 G HN 0.240 nan 8.290 nan 0.000 0.539 215 Y N 0.373 120.439 120.300 -0.390 0.000 2.625 215 Y HA 0.489 5.032 4.550 -0.012 0.000 0.285 215 Y C 2.251 177.470 175.900 -1.136 0.000 1.168 215 Y CA -0.838 56.912 58.100 -0.583 0.000 1.250 215 Y CB 0.055 38.207 38.460 -0.514 0.000 1.130 215 Y HN 0.185 nan 8.280 nan 0.000 0.526 216 A N 0.445 122.817 122.820 -0.746 0.000 1.997 216 A HA -0.302 4.011 4.320 -0.012 0.000 0.221 216 A C 2.334 179.712 177.584 -0.343 0.000 1.172 216 A CA 2.025 53.719 52.037 -0.571 0.000 0.645 216 A CB -0.365 18.575 19.000 -0.099 0.000 0.813 216 A HN 0.459 nan 8.150 nan 0.000 0.454 217 K N -0.890 119.360 120.400 -0.249 0.000 2.283 217 K HA -0.152 4.161 4.320 -0.012 0.000 0.202 217 K C 0.247 176.792 176.600 -0.091 0.000 1.048 217 K CA 1.521 57.740 56.287 -0.113 0.000 0.948 217 K CB -0.024 32.433 32.500 -0.072 0.000 0.742 217 K HN 0.477 nan 8.250 nan 0.000 0.458 218 D N -0.653 119.645 120.400 -0.171 0.000 2.407 218 D HA 0.019 4.652 4.640 -0.012 0.000 0.208 218 D C -0.120 176.218 176.300 0.063 0.000 1.083 218 D CA -0.072 53.890 54.000 -0.063 0.000 0.844 218 D CB 0.098 40.845 40.800 -0.089 0.000 0.967 218 D HN -0.040 nan 8.370 nan 0.000 0.506 219 F N 3.215 123.184 119.950 0.031 0.000 2.602 219 F HA 0.058 4.577 4.527 -0.013 0.000 0.367 219 F C 1.403 177.232 175.800 0.049 0.000 1.126 219 F CA -1.177 56.842 58.000 0.032 0.000 1.321 219 F CB 0.156 39.178 39.000 0.036 0.000 1.094 219 F HN -0.096 nan 8.300 nan 0.000 0.594 220 D N 4.942 125.503 120.400 0.268 0.000 2.358 220 D HA 0.079 4.712 4.640 -0.012 0.000 0.244 220 D C -1.886 174.517 176.300 0.171 0.000 1.163 220 D CA -1.773 52.336 54.000 0.182 0.000 0.945 220 D CB 0.694 41.591 40.800 0.162 0.000 1.152 220 D HN 0.209 nan 8.370 nan 0.000 0.451 221 P HA -0.212 nan 4.420 nan 0.000 0.217 221 P C 1.182 178.564 177.300 0.137 0.000 1.148 221 P CA 1.911 65.135 63.100 0.206 0.000 0.828 221 P CB 0.004 31.862 31.700 0.263 0.000 0.783 222 A N 0.585 123.395 122.820 -0.017 0.000 1.877 222 A HA -0.134 4.178 4.320 -0.012 0.000 0.216 222 A C 2.507 180.051 177.584 -0.066 0.000 1.186 222 A CA 2.492 54.320 52.037 -0.347 0.000 0.620 222 A CB -1.720 17.117 19.000 -0.272 0.000 0.822 222 A HN 0.192 nan 8.150 nan 0.000 0.443 223 V N -1.444 118.525 119.914 0.092 0.000 2.358 223 V HA -0.184 3.929 4.120 -0.012 0.000 0.246 223 V C 2.407 178.515 176.094 0.024 0.000 1.047 223 V CA 2.593 64.941 62.300 0.081 0.000 1.035 223 V CB -2.187 29.508 31.823 -0.214 0.000 0.658 223 V HN 0.618 nan 8.190 nan 0.000 0.452 224 T N -1.317 113.276 114.554 0.064 0.000 2.803 224 T HA -0.242 4.101 4.350 -0.012 0.000 0.269 224 T C 1.846 176.586 174.700 0.066 0.000 1.052 224 T CA 1.867 64.029 62.100 0.103 0.000 1.136 224 T CB -0.516 68.444 68.868 0.153 0.000 0.864 224 T HN 0.709 nan 8.240 nan 0.000 0.467 225 E N -0.169 120.067 120.200 0.059 0.000 2.051 225 E HA -0.111 4.232 4.350 -0.012 0.000 0.189 225 E C 2.015 178.618 176.600 0.006 0.000 0.979 225 E CA 0.605 57.029 56.400 0.040 0.000 0.803 225 E CB -0.213 29.512 29.700 0.043 0.000 0.761 225 E HN 0.640 nan 8.360 nan 0.000 0.451 226 Y N 1.296 121.540 120.300 -0.093 0.000 2.128 226 Y HA -0.256 4.286 4.550 -0.012 0.000 0.284 226 Y C 2.032 177.823 175.900 -0.182 0.000 1.154 226 Y CA 1.514 59.557 58.100 -0.096 0.000 1.149 226 Y CB -0.196 38.291 38.460 0.045 0.000 0.976 226 Y HN 0.069 nan 8.280 nan 0.000 0.505 227 I N 1.013 121.457 120.570 -0.210 0.000 2.163 227 I HA -0.347 3.815 4.170 -0.012 0.000 0.243 227 I C 2.559 178.444 176.117 -0.387 0.000 1.085 227 I CA 1.729 62.766 61.300 -0.438 0.000 1.347 227 I CB -1.679 36.171 38.000 -0.250 0.000 1.044 227 I HN 0.445 nan 8.210 nan 0.000 0.408 228 Q N 0.809 120.517 119.800 -0.152 0.000 2.112 228 Q HA -0.235 4.098 4.340 -0.012 0.000 0.206 228 Q C 1.823 177.810 176.000 -0.023 0.000 0.987 228 Q CA 1.632 57.442 55.803 0.012 0.000 0.858 228 Q CB 0.105 28.883 28.738 0.066 0.000 0.905 228 Q HN 0.282 nan 8.270 nan 0.000 0.420 229 K N 0.274 120.568 120.400 -0.177 0.000 2.442 229 K HA -0.063 4.250 4.320 -0.012 0.000 0.198 229 K C 1.653 178.046 176.600 -0.345 0.000 1.042 229 K CA 0.638 56.803 56.287 -0.204 0.000 0.958 229 K CB 0.122 32.481 32.500 -0.235 0.000 0.766 229 K HN 0.164 nan 8.250 nan 0.000 0.474 230 K N 0.828 120.914 120.400 -0.524 0.000 2.166 230 K HA 0.043 4.356 4.320 -0.012 0.000 0.201 230 K C 1.691 178.067 176.600 -0.373 0.000 1.052 230 K CA 0.809 56.727 56.287 -0.614 0.000 0.969 230 K CB 0.214 32.146 32.500 -0.946 0.000 0.761 230 K HN 0.167 nan 8.250 nan 0.000 0.459 231 K N -0.315 119.829 120.400 -0.425 0.000 2.361 231 K HA 0.098 4.411 4.320 -0.012 0.000 0.196 231 K C -0.123 175.923 176.600 -0.923 0.000 1.039 231 K CA 0.456 56.356 56.287 -0.645 0.000 1.001 231 K CB 0.305 32.292 32.500 -0.856 0.000 0.795 231 K HN -0.016 nan 8.250 nan 0.000 0.495 232 F N 1.152 121.058 119.950 -0.074 0.000 2.794 232 F HA 0.298 4.818 4.527 -0.012 0.000 0.353 232 F C -2.715 173.046 175.800 -0.065 0.000 1.371 232 F CA -2.670 55.301 58.000 -0.049 0.000 1.173 232 F CB 0.761 39.735 39.000 -0.043 0.000 1.693 232 F HN -0.291 nan 8.300 nan 0.000 0.606 233 P HA 0.019 nan 4.420 nan 0.000 0.264 233 P C -1.610 175.713 177.300 0.038 0.000 1.193 233 P CA -0.817 62.286 63.100 0.005 0.000 0.763 233 P CB 0.564 32.269 31.700 0.008 0.000 0.810 234 P HA -0.135 nan 4.420 nan 0.000 0.223 234 P C 0.432 177.744 177.300 0.020 0.000 1.151 234 P CA 1.319 64.431 63.100 0.021 0.000 0.787 234 P CB 0.077 31.781 31.700 0.007 0.000 0.788 235 D N -1.331 119.081 120.400 0.020 0.000 2.336 235 D HA -0.017 4.616 4.640 -0.012 0.000 0.228 235 D C 0.364 176.680 176.300 0.027 0.000 1.120 235 D CA -0.639 53.374 54.000 0.022 0.000 0.839 235 D CB -1.103 39.711 40.800 0.023 0.000 0.932 235 D HN -0.106 nan 8.370 nan 0.000 0.509 236 N N -0.094 118.625 118.700 0.032 0.000 2.778 236 N HA -0.187 4.545 4.740 -0.012 0.000 0.249 236 N C -0.280 175.252 175.510 0.036 0.000 1.069 236 N CA 1.081 54.153 53.050 0.036 0.000 0.831 236 N CB -1.596 36.909 38.487 0.030 0.000 1.142 236 N HN 0.585 nan 8.380 nan 0.000 0.573 237 S N -1.267 114.456 115.700 0.039 0.000 2.626 237 S HA 0.444 4.907 4.470 -0.012 0.000 0.257 237 S C 0.620 175.248 174.600 0.046 0.000 1.288 237 S CA -0.542 57.684 58.200 0.044 0.000 0.980 237 S CB 1.066 64.301 63.200 0.058 0.000 0.975 237 S HN 0.179 nan 8.310 nan 0.000 0.577 238 S N 3.151 118.880 115.700 0.049 0.000 2.549 238 S HA 0.352 4.815 4.470 -0.012 0.000 0.279 238 S C -1.980 172.670 174.600 0.082 0.000 1.321 238 S CA -0.815 57.411 58.200 0.045 0.000 1.054 238 S CB -0.130 63.087 63.200 0.028 0.000 0.899 238 S HN 0.670 nan 8.310 nan 0.000 0.497 239 P HA 0.171 nan 4.420 nan 0.000 0.274 239 P C -0.852 176.582 177.300 0.223 0.000 1.231 239 P CA -0.420 62.731 63.100 0.085 0.000 0.790 239 P CB 0.342 32.015 31.700 -0.046 0.000 0.951 240 Y N 0.272 120.592 120.300 0.033 0.000 2.457 240 Y HA 0.347 4.889 4.550 -0.012 0.000 0.341 240 Y C 1.721 177.688 175.900 0.110 0.000 1.240 240 Y CA 0.404 58.572 58.100 0.112 0.000 1.437 240 Y CB -0.122 38.497 38.460 0.265 0.000 1.328 240 Y HN 0.440 nan 8.280 nan 0.000 0.588 241 G N 0.389 109.267 108.800 0.130 0.000 2.476 241 G HA2 0.563 4.515 3.960 -0.012 0.000 0.286 241 G HA3 0.563 4.515 3.960 -0.012 0.000 0.286 241 G C -1.044 173.715 174.900 -0.234 0.000 1.177 241 G CA -0.411 44.673 45.100 -0.026 0.000 0.870 241 G HN 0.812 nan 8.290 nan 0.000 0.528 242 A N 0.778 123.401 122.820 -0.329 0.000 2.303 242 A HA 0.897 5.209 4.320 -0.012 0.000 0.317 242 A C 0.179 177.611 177.584 -0.252 0.000 1.149 242 A CA -0.653 51.040 52.037 -0.573 0.000 0.822 242 A CB 1.227 19.967 19.000 -0.432 0.000 1.131 242 A HN 0.676 nan 8.150 nan 0.000 0.493 243 R N 0.167 120.559 120.500 -0.179 0.000 2.572 243 R HA 0.427 4.760 4.340 -0.012 0.000 0.273 243 R C -2.489 173.899 176.300 0.147 0.000 1.168 243 R CA -0.303 55.791 56.100 -0.010 0.000 1.021 243 R CB 1.254 31.547 30.300 -0.011 0.000 1.249 243 R HN 0.775 nan 8.270 nan 0.000 0.423 244 Y N 3.799 124.105 120.300 0.009 0.000 2.307 244 Y HA 0.251 4.795 4.550 -0.010 0.000 0.323 244 Y C -0.406 175.537 175.900 0.072 0.000 1.100 244 Y CA -0.679 57.465 58.100 0.073 0.000 1.140 244 Y CB 1.581 40.081 38.460 0.066 0.000 1.159 244 Y HN 0.354 nan 8.280 nan 0.000 0.436 245 V N 3.984 123.785 119.914 -0.188 0.000 2.535 245 V HA 0.101 4.214 4.120 -0.012 0.000 0.246 245 V C 1.670 177.622 176.094 -0.236 0.000 1.045 245 V CA 2.042 64.251 62.300 -0.153 0.000 1.058 245 V CB -0.405 31.357 31.823 -0.102 0.000 0.689 245 V HN 1.235 nan 8.190 nan 0.000 0.461 246 G N -0.085 108.380 108.800 -0.559 0.000 2.238 246 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.217 246 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.217 246 G C 0.514 175.324 174.900 -0.150 0.000 0.996 246 G CA 0.296 45.206 45.100 -0.317 0.000 0.632 246 G HN 0.711 nan 8.290 nan 0.000 0.503 247 S N 0.485 116.090 115.700 -0.159 0.000 2.498 247 S HA 0.643 5.106 4.470 -0.012 0.000 0.317 247 S C 1.481 175.999 174.600 -0.136 0.000 1.090 247 S CA 0.416 58.564 58.200 -0.086 0.000 1.089 247 S CB 0.972 64.139 63.200 -0.056 0.000 0.997 247 S HN 0.375 nan 8.310 nan 0.000 0.470 248 M N 4.666 124.200 119.600 -0.109 0.000 2.088 248 M HA -0.123 4.350 4.480 -0.012 0.000 0.256 248 M C 1.435 177.529 176.300 -0.342 0.000 1.071 248 M CA 2.260 57.431 55.300 -0.216 0.000 1.097 248 M CB -0.526 31.991 32.600 -0.138 0.000 1.315 248 M HN 0.708 nan 8.290 nan 0.000 0.406 249 V N 0.584 120.326 119.914 -0.287 0.000 2.392 249 V HA -0.271 3.842 4.120 -0.012 0.000 0.249 249 V C 2.617 178.510 176.094 -0.334 0.000 1.059 249 V CA 1.868 63.916 62.300 -0.420 0.000 1.051 249 V CB -1.579 30.048 31.823 -0.327 0.000 0.658 249 V HN 0.641 nan 8.190 nan 0.000 0.455 250 A N -0.150 122.552 122.820 -0.197 0.000 1.855 250 A HA -0.211 4.101 4.320 -0.012 0.000 0.215 250 A C 2.084 179.612 177.584 -0.093 0.000 1.191 250 A CA 1.834 53.811 52.037 -0.101 0.000 0.613 250 A CB -0.579 18.377 19.000 -0.073 0.000 0.829 250 A HN 0.521 nan 8.150 nan 0.000 0.442 251 D N -0.172 120.120 120.400 -0.181 0.000 2.097 251 D HA -0.103 4.530 4.640 -0.012 0.000 0.195 251 D C 2.118 178.277 176.300 -0.235 0.000 0.989 251 D CA 1.540 55.444 54.000 -0.161 0.000 0.827 251 D CB -0.404 40.300 40.800 -0.160 0.000 0.966 251 D HN 0.189 nan 8.370 nan 0.000 0.456 252 V N 1.151 120.801 119.914 -0.440 0.000 2.407 252 V HA -0.230 3.882 4.120 -0.012 0.000 0.248 252 V C 2.397 178.399 176.094 -0.153 0.000 1.055 252 V CA 1.529 63.608 62.300 -0.369 0.000 1.049 252 V CB -0.601 30.943 31.823 -0.465 0.000 0.662 252 V HN 0.374 nan 8.190 nan 0.000 0.455 253 H N 0.506 119.450 119.070 -0.209 0.000 2.326 253 H HA -0.130 4.420 4.556 -0.010 0.000 0.301 253 H C 2.591 177.906 175.328 -0.022 0.000 1.081 253 H CA 1.914 57.936 56.048 -0.044 0.000 1.334 253 H CB 0.123 29.889 29.762 0.007 0.000 1.385 253 H HN 0.288 nan 8.280 nan 0.000 0.504 254 R N 0.199 120.703 120.500 0.007 0.000 2.105 254 R HA -0.108 4.224 4.340 -0.012 0.000 0.239 254 R C 2.020 178.328 176.300 0.013 0.000 1.135 254 R CA 1.830 57.954 56.100 0.040 0.000 0.967 254 R CB -0.183 30.197 30.300 0.134 0.000 0.861 254 R HN 0.267 nan 8.270 nan 0.000 0.442 255 T N 2.016 116.573 114.554 0.004 0.000 2.708 255 T HA -0.142 4.201 4.350 -0.012 0.000 0.266 255 T C 1.796 176.479 174.700 -0.028 0.000 1.037 255 T CA 1.230 63.347 62.100 0.029 0.000 1.146 255 T CB -0.242 68.657 68.868 0.052 0.000 0.865 255 T HN 0.217 nan 8.240 nan 0.000 0.435 256 L N 1.024 122.195 121.223 -0.087 0.000 2.012 256 L HA -0.139 4.194 4.340 -0.012 0.000 0.210 256 L C 2.482 179.243 176.870 -0.183 0.000 1.073 256 L CA 1.543 56.317 54.840 -0.111 0.000 0.748 256 L CB -0.407 41.590 42.059 -0.103 0.000 0.891 256 L HN 0.158 nan 8.230 nan 0.000 0.431 257 V N -1.018 118.703 119.914 -0.321 0.000 2.244 257 V HA -0.303 3.810 4.120 -0.012 0.000 0.244 257 V C 1.883 177.726 176.094 -0.418 0.000 1.042 257 V CA 1.865 63.887 62.300 -0.464 0.000 1.006 257 V CB -0.630 30.751 31.823 -0.736 0.000 0.641 257 V HN 0.416 nan 8.190 nan 0.000 0.446 258 Y N 0.015 120.263 120.300 -0.086 0.000 2.449 258 Y HA 0.530 5.072 4.550 -0.013 0.000 0.254 258 Y C 1.304 177.175 175.900 -0.049 0.000 1.140 258 Y CA 0.233 58.297 58.100 -0.061 0.000 1.272 258 Y CB -0.041 38.386 38.460 -0.053 0.000 1.114 258 Y HN 0.376 nan 8.280 nan 0.000 0.525 259 G N -0.363 108.483 108.800 0.076 0.000 2.728 259 G HA2 0.317 4.270 3.960 -0.012 0.000 0.294 259 G HA3 0.317 4.270 3.960 -0.012 0.000 0.294 259 G C 0.147 175.098 174.900 0.084 0.000 1.342 259 G CA -0.441 44.694 45.100 0.059 0.000 0.866 259 G HN 1.139 nan 8.290 nan 0.000 0.534 260 G N -1.362 107.497 108.800 0.099 0.000 2.337 260 G HA2 0.431 4.384 3.960 -0.012 0.000 0.197 260 G HA3 0.431 4.384 3.960 -0.012 0.000 0.197 260 G C -0.504 174.520 174.900 0.206 0.000 1.238 260 G CA 0.192 45.389 45.100 0.162 0.000 1.119 260 G HN 2.242 nan 8.290 nan 0.000 0.514 261 I N -0.647 120.078 120.570 0.259 0.000 2.802 261 I HA 0.774 4.937 4.170 -0.012 0.000 0.298 261 I C -1.631 174.639 176.117 0.255 0.000 1.176 261 I CA -1.273 60.161 61.300 0.223 0.000 1.025 261 I CB 2.000 40.128 38.000 0.213 0.000 1.243 261 I HN 0.804 nan 8.210 nan 0.000 0.424 262 F N 7.564 127.542 119.950 0.048 0.000 2.529 262 F HA 0.733 5.253 4.527 -0.011 0.000 0.320 262 F C -1.965 173.825 175.800 -0.017 0.000 1.118 262 F CA -0.616 57.421 58.000 0.061 0.000 0.915 262 F CB 1.484 40.525 39.000 0.068 0.000 1.161 262 F HN 0.176 nan 8.300 nan 0.000 0.445 263 L N 7.070 127.782 121.223 -0.853 0.000 2.381 263 L HA 0.382 4.715 4.340 -0.012 0.000 0.274 263 L C -1.615 174.777 176.870 -0.798 0.000 0.988 263 L CA -0.623 53.783 54.840 -0.724 0.000 0.824 263 L CB 1.794 43.508 42.059 -0.574 0.000 1.263 263 L HN 0.585 nan 8.230 nan 0.000 0.410 264 Y N 4.522 124.521 120.300 -0.502 0.000 2.662 264 Y HA 0.508 5.050 4.550 -0.012 0.000 0.358 264 Y C -2.616 173.202 175.900 -0.138 0.000 1.041 264 Y CA -2.459 55.500 58.100 -0.234 0.000 1.184 264 Y CB 0.918 39.359 38.460 -0.033 0.000 1.114 264 Y HN 0.414 nan 8.280 nan 0.000 0.650 265 P HA 0.439 nan 4.420 nan 0.000 0.293 265 P C -0.919 176.439 177.300 0.096 0.000 1.304 265 P CA -0.505 62.584 63.100 -0.019 0.000 0.767 265 P CB 0.917 32.549 31.700 -0.114 0.000 1.247 266 A N 0.638 123.509 122.820 0.085 0.000 2.293 266 A HA 0.629 4.942 4.320 -0.012 0.000 0.302 266 A C 0.067 177.684 177.584 0.055 0.000 1.119 266 A CA -0.143 51.941 52.037 0.079 0.000 0.823 266 A CB -0.320 18.721 19.000 0.068 0.000 1.097 266 A HN 0.770 nan 8.150 nan 0.000 0.491 267 N N 0.354 119.046 118.700 -0.013 0.000 3.566 267 N HA 0.405 5.137 4.740 -0.012 0.000 0.354 267 N C 0.373 175.850 175.510 -0.055 0.000 1.632 267 N CA -0.666 52.344 53.050 -0.067 0.000 0.690 267 N CB 0.393 38.719 38.487 -0.269 0.000 2.273 267 N HN 0.192 nan 8.380 nan 0.000 0.643 268 K N -0.031 120.324 120.400 -0.075 0.000 2.067 268 K HA 0.133 4.446 4.320 -0.012 0.000 0.203 268 K C 1.285 177.867 176.600 -0.030 0.000 1.048 268 K CA 1.162 57.430 56.287 -0.032 0.000 0.954 268 K CB -0.374 32.118 32.500 -0.014 0.000 0.737 268 K HN 0.406 nan 8.250 nan 0.000 0.444 269 K N 0.702 121.067 120.400 -0.058 0.000 2.362 269 K HA 0.019 4.332 4.320 -0.012 0.000 0.200 269 K C 0.120 176.708 176.600 -0.020 0.000 1.046 269 K CA 0.472 56.745 56.287 -0.024 0.000 0.952 269 K CB 0.267 32.768 32.500 0.001 0.000 0.753 269 K HN -0.073 nan 8.250 nan 0.000 0.466 270 S N 0.514 116.189 115.700 -0.041 0.000 2.413 270 S HA 0.145 4.607 4.470 -0.012 0.000 0.170 270 S C -2.443 172.161 174.600 0.006 0.000 1.294 270 S CA -0.979 57.220 58.200 -0.003 0.000 1.201 270 S CB 1.415 64.629 63.200 0.024 0.000 1.328 270 S HN -0.004 nan 8.310 nan 0.000 0.418 271 P HA 0.046 nan 4.420 nan 0.000 0.239 271 P C -0.293 177.027 177.300 0.033 0.000 1.184 271 P CA 0.843 63.957 63.100 0.022 0.000 0.760 271 P CB 0.106 31.818 31.700 0.019 0.000 0.884 272 D N -0.986 119.433 120.400 0.032 0.000 2.556 272 D HA 0.272 4.905 4.640 -0.012 0.000 0.237 272 D C 0.949 177.269 176.300 0.034 0.000 1.296 272 D CA 0.261 54.280 54.000 0.031 0.000 0.807 272 D CB 1.162 41.974 40.800 0.021 0.000 1.084 272 D HN 0.150 nan 8.370 nan 0.000 0.510 273 G N 1.764 110.597 108.800 0.055 0.000 2.699 273 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.686 273 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.686 273 G C 0.169 175.067 174.900 -0.003 0.000 1.301 273 G CA -0.184 44.964 45.100 0.080 0.000 0.816 273 G HN 0.119 nan 8.290 nan 0.000 0.595 274 K N -0.558 119.757 120.400 -0.142 0.000 2.335 274 K HA 0.277 4.590 4.320 -0.012 0.000 0.195 274 K C 1.176 177.633 176.600 -0.238 0.000 1.058 274 K CA -0.055 56.095 56.287 -0.228 0.000 0.988 274 K CB -0.073 32.211 32.500 -0.360 0.000 0.880 274 K HN 0.513 nan 8.250 nan 0.000 0.513 275 L N 3.748 124.791 121.223 -0.299 0.000 2.416 275 L HA 0.194 4.527 4.340 -0.012 0.000 0.272 275 L C 0.241 177.044 176.870 -0.110 0.000 1.161 275 L CA -0.742 53.995 54.840 -0.171 0.000 0.845 275 L CB 0.540 42.522 42.059 -0.128 0.000 1.119 275 L HN 0.078 nan 8.230 nan 0.000 0.464 276 R N 2.581 123.014 120.500 -0.111 0.000 2.594 276 R HA 0.106 4.438 4.340 -0.012 0.000 0.272 276 R C 0.889 177.023 176.300 -0.277 0.000 1.074 276 R CA -0.421 55.549 56.100 -0.217 0.000 1.105 276 R CB 0.954 31.027 30.300 -0.380 0.000 1.008 276 R HN 0.650 nan 8.270 nan 0.000 0.472 277 L N 2.555 123.616 121.223 -0.271 0.000 2.022 277 L HA -0.082 4.251 4.340 -0.012 0.000 0.204 277 L C 2.057 178.787 176.870 -0.234 0.000 1.076 277 L CA 1.482 56.207 54.840 -0.193 0.000 0.749 277 L CB -0.469 41.520 42.059 -0.118 0.000 0.903 277 L HN 0.600 nan 8.230 nan 0.000 0.439 278 L N -0.148 120.877 121.223 -0.329 0.000 1.971 278 L HA -0.286 4.047 4.340 -0.012 0.000 0.215 278 L C 2.053 178.844 176.870 -0.132 0.000 1.072 278 L CA 1.991 56.711 54.840 -0.201 0.000 0.758 278 L CB -0.826 41.141 42.059 -0.155 0.000 0.889 278 L HN 0.470 nan 8.230 nan 0.000 0.433 279 Y N -2.714 117.592 120.300 0.009 0.000 2.720 279 Y HA 0.437 4.980 4.550 -0.012 0.000 0.277 279 Y C 1.292 177.197 175.900 0.009 0.000 1.144 279 Y CA -0.497 57.612 58.100 0.015 0.000 1.221 279 Y CB -0.272 38.188 38.460 -0.000 0.000 1.163 279 Y HN 0.141 nan 8.280 nan 0.000 0.537 280 E N -0.985 119.179 120.200 -0.060 0.000 3.823 280 E HA 0.102 4.444 4.350 -0.012 0.000 0.225 280 E C 1.168 177.744 176.600 -0.040 0.000 1.257 280 E CA 0.723 57.116 56.400 -0.011 0.000 1.684 280 E CB -0.253 29.436 29.700 -0.018 0.000 1.550 280 E HN 0.321 nan 8.360 nan 0.000 0.709 281 C N 1.593 120.855 119.300 -0.063 0.000 2.486 281 C HA 0.099 4.552 4.460 -0.012 0.000 0.279 281 C C 2.349 177.337 174.990 -0.004 0.000 1.302 281 C CA 0.426 59.430 59.018 -0.024 0.000 1.720 281 C CB -1.039 26.686 27.740 -0.024 0.000 2.030 281 C HN 0.457 nan 8.230 nan 0.000 0.490 282 N N 1.402 120.094 118.700 -0.012 0.000 2.058 282 N HA -0.078 4.655 4.740 -0.012 0.000 0.191 282 N C -0.668 174.859 175.510 0.028 0.000 1.037 282 N CA 1.712 54.776 53.050 0.024 0.000 0.848 282 N CB -1.627 36.882 38.487 0.038 0.000 1.021 282 N HN 0.326 nan 8.380 nan 0.000 0.422 283 P HA -0.060 nan 4.420 nan 0.000 0.216 283 P C 1.461 178.783 177.300 0.036 0.000 1.150 283 P CA 1.203 64.272 63.100 -0.053 0.000 0.837 283 P CB 0.062 31.701 31.700 -0.103 0.000 0.786 284 M N -1.561 118.054 119.600 0.025 0.000 2.319 284 M HA 0.028 4.501 4.480 -0.012 0.000 0.265 284 M C 2.014 178.349 176.300 0.058 0.000 1.068 284 M CA 1.275 56.595 55.300 0.032 0.000 1.118 284 M CB -1.567 31.009 32.600 -0.039 0.000 1.395 284 M HN -0.098 nan 8.290 nan 0.000 0.435 285 A N -0.199 122.664 122.820 0.071 0.000 1.897 285 A HA -0.145 4.167 4.320 -0.012 0.000 0.215 285 A C 2.084 179.731 177.584 0.106 0.000 1.181 285 A CA 0.943 53.025 52.037 0.075 0.000 0.620 285 A CB -0.964 18.079 19.000 0.072 0.000 0.821 285 A HN 0.400 nan 8.150 nan 0.000 0.443 286 F N 0.638 120.578 119.950 -0.017 0.000 2.134 286 F HA -0.159 4.361 4.527 -0.013 0.000 0.299 286 F C 1.943 177.732 175.800 -0.018 0.000 1.097 286 F CA 1.785 59.773 58.000 -0.019 0.000 1.264 286 F CB -0.158 38.817 39.000 -0.042 0.000 1.001 286 F HN 0.174 nan 8.300 nan 0.000 0.479 287 I N -0.542 120.138 120.570 0.184 0.000 2.226 287 I HA -0.338 3.825 4.170 -0.012 0.000 0.245 287 I C 2.396 178.501 176.117 -0.019 0.000 1.100 287 I CA 0.873 62.218 61.300 0.074 0.000 1.374 287 I CB -0.386 37.689 38.000 0.125 0.000 1.057 287 I HN 0.199 nan 8.210 nan 0.000 0.413 288 M N 0.193 119.794 119.600 0.002 0.000 2.065 288 M HA -0.229 4.244 4.480 -0.012 0.000 0.259 288 M C 2.238 178.504 176.300 -0.057 0.000 1.069 288 M CA 1.891 57.181 55.300 -0.015 0.000 1.110 288 M CB -1.103 31.500 32.600 0.006 0.000 1.328 288 M HN 0.253 nan 8.290 nan 0.000 0.405 289 E N -0.455 119.691 120.200 -0.090 0.000 2.051 289 E HA -0.224 4.119 4.350 -0.012 0.000 0.192 289 E C 2.005 178.504 176.600 -0.168 0.000 0.991 289 E CA 1.107 57.434 56.400 -0.122 0.000 0.799 289 E CB -0.150 29.467 29.700 -0.139 0.000 0.748 289 E HN 0.226 nan 8.360 nan 0.000 0.449 290 K N 0.606 120.845 120.400 -0.269 0.000 2.209 290 K HA -0.059 4.254 4.320 -0.012 0.000 0.204 290 K C 1.596 178.117 176.600 -0.132 0.000 1.048 290 K CA 1.002 57.138 56.287 -0.251 0.000 0.940 290 K CB -0.162 32.130 32.500 -0.348 0.000 0.729 290 K HN 0.112 nan 8.250 nan 0.000 0.451 291 A N -1.169 121.591 122.820 -0.101 0.000 2.169 291 A HA 0.295 4.608 4.320 -0.012 0.000 0.212 291 A C 1.380 178.932 177.584 -0.053 0.000 1.153 291 A CA 0.944 52.942 52.037 -0.066 0.000 0.756 291 A CB -0.195 18.774 19.000 -0.051 0.000 0.813 291 A HN 0.346 nan 8.150 nan 0.000 0.471 292 G N -2.404 106.362 108.800 -0.057 0.000 2.179 292 G HA2 0.002 3.955 3.960 -0.012 0.000 0.220 292 G HA3 0.002 3.955 3.960 -0.012 0.000 0.220 292 G C 0.703 175.589 174.900 -0.024 0.000 0.990 292 G CA 0.229 45.305 45.100 -0.039 0.000 0.646 292 G HN 1.275 nan 8.290 nan 0.000 0.517 293 G N -0.794 107.991 108.800 -0.024 0.000 2.531 293 G HA2 0.797 4.750 3.960 -0.012 0.000 0.281 293 G HA3 0.797 4.750 3.960 -0.012 0.000 0.281 293 G C -0.132 174.764 174.900 -0.007 0.000 1.382 293 G CA -0.618 44.479 45.100 -0.005 0.000 1.045 293 G HN 0.473 nan 8.290 nan 0.000 0.533 294 M N -0.836 118.767 119.600 0.006 0.000 2.619 294 M HA 0.642 5.115 4.480 -0.012 0.000 0.297 294 M C -0.790 175.515 176.300 0.009 0.000 1.229 294 M CA -0.786 54.517 55.300 0.005 0.000 0.860 294 M CB 2.910 35.517 32.600 0.010 0.000 1.741 294 M HN 0.631 nan 8.290 nan 0.000 0.462 295 A N 1.162 123.987 122.820 0.007 0.000 2.442 295 A HA 0.790 5.103 4.320 -0.012 0.000 0.284 295 A C -0.911 176.673 177.584 -0.001 0.000 1.058 295 A CA -0.552 51.491 52.037 0.010 0.000 0.738 295 A CB 1.679 20.694 19.000 0.025 0.000 1.242 295 A HN 0.762 nan 8.150 nan 0.000 0.421 296 T N -0.144 114.396 114.554 -0.024 0.000 2.841 296 T HA 0.599 4.941 4.350 -0.012 0.000 0.296 296 T C 1.017 175.673 174.700 -0.073 0.000 1.166 296 T CA 0.517 62.594 62.100 -0.039 0.000 1.007 296 T CB 1.501 70.345 68.868 -0.040 0.000 1.253 296 T HN 1.191 nan 8.240 nan 0.000 0.511 297 T N -0.993 113.513 114.554 -0.082 0.000 3.060 297 T HA 0.475 4.817 4.350 -0.012 0.000 0.249 297 T C 1.564 176.134 174.700 -0.216 0.000 1.079 297 T CA 1.068 63.107 62.100 -0.102 0.000 1.013 297 T CB 0.060 68.895 68.868 -0.055 0.000 0.975 297 T HN 1.503 nan 8.240 nan 0.000 0.518 298 G N 1.798 110.427 108.800 -0.285 0.000 2.604 298 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.205 298 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.205 298 G C 1.002 175.608 174.900 -0.490 0.000 1.186 298 G CA 0.228 44.908 45.100 -0.701 0.000 0.753 298 G HN 0.473 nan 8.290 nan 0.000 0.526 299 K N 1.149 121.423 120.400 -0.210 0.000 2.005 299 K HA 0.227 4.540 4.320 -0.012 0.000 0.206 299 K C 1.113 177.719 176.600 0.010 0.000 1.044 299 K CA 1.479 57.782 56.287 0.027 0.000 0.942 299 K CB -0.030 32.517 32.500 0.078 0.000 0.727 299 K HN 0.744 nan 8.250 nan 0.000 0.439 300 E N -0.287 119.905 120.200 -0.012 0.000 2.416 300 E HA 0.573 4.916 4.350 -0.012 0.000 0.273 300 E C -1.493 175.102 176.600 -0.008 0.000 0.935 300 E CA -1.160 55.240 56.400 0.001 0.000 0.784 300 E CB 1.556 31.264 29.700 0.013 0.000 1.301 300 E HN 0.015 nan 8.360 nan 0.000 0.454 301 A N 1.812 124.635 122.820 0.005 0.000 2.440 301 A HA 0.175 4.488 4.320 -0.012 0.000 0.251 301 A C 1.196 178.789 177.584 0.015 0.000 1.089 301 A CA -0.544 51.499 52.037 0.009 0.000 0.779 301 A CB -0.145 18.865 19.000 0.017 0.000 1.022 301 A HN 0.662 nan 8.150 nan 0.000 0.492 302 I N 1.936 122.516 120.570 0.016 0.000 2.208 302 I HA -0.250 3.913 4.170 -0.012 0.000 0.245 302 I C 2.066 178.208 176.117 0.042 0.000 1.097 302 I CA 1.590 62.904 61.300 0.023 0.000 1.363 302 I CB -1.149 36.866 38.000 0.025 0.000 1.051 302 I HN 0.696 nan 8.210 nan 0.000 0.413 303 L N 0.136 121.395 121.223 0.059 0.000 2.362 303 L HA -0.157 4.175 4.340 -0.012 0.000 0.219 303 L C 1.637 178.552 176.870 0.076 0.000 1.134 303 L CA 0.887 55.780 54.840 0.089 0.000 0.807 303 L CB -0.488 41.639 42.059 0.113 0.000 0.927 303 L HN 0.230 nan 8.230 nan 0.000 0.447 304 D N 0.017 120.448 120.400 0.051 0.000 2.350 304 D HA 0.169 4.801 4.640 -0.012 0.000 0.213 304 D C 0.882 177.200 176.300 0.031 0.000 1.031 304 D CA 0.239 54.264 54.000 0.042 0.000 0.861 304 D CB 0.484 41.304 40.800 0.034 0.000 0.926 304 D HN 0.253 nan 8.370 nan 0.000 0.520 305 I N 1.847 122.433 120.570 0.028 0.000 2.517 305 I HA -0.042 4.121 4.170 -0.012 0.000 0.285 305 I C 0.217 176.341 176.117 0.012 0.000 1.106 305 I CA -0.120 61.190 61.300 0.016 0.000 1.402 305 I CB 1.037 39.043 38.000 0.010 0.000 1.399 305 I HN -0.365 nan 8.210 nan 0.000 0.535 306 V N 9.006 128.922 119.914 0.003 0.000 2.385 306 V HA 0.209 4.321 4.120 -0.012 0.000 0.269 306 V C -1.907 174.177 176.094 -0.017 0.000 1.043 306 V CA -1.512 60.782 62.300 -0.009 0.000 0.906 306 V CB 0.697 32.514 31.823 -0.010 0.000 0.995 306 V HN 0.620 nan 8.190 nan 0.000 0.467 307 P HA 0.234 nan 4.420 nan 0.000 0.271 307 P C 0.708 177.989 177.300 -0.032 0.000 1.218 307 P CA -0.147 62.932 63.100 -0.034 0.000 0.780 307 P CB 0.708 32.378 31.700 -0.050 0.000 0.901 308 T N -2.796 111.745 114.554 -0.023 0.000 2.969 308 T HA 0.196 4.539 4.350 -0.012 0.000 0.250 308 T C 0.050 174.742 174.700 -0.012 0.000 1.021 308 T CA 0.132 62.223 62.100 -0.015 0.000 1.003 308 T CB -0.046 68.819 68.868 -0.006 0.000 1.040 308 T HN 0.389 nan 8.240 nan 0.000 0.492 309 D N 0.519 120.911 120.400 -0.014 0.000 2.819 309 D HA 0.372 5.005 4.640 -0.012 0.000 0.232 309 D C 1.095 177.374 176.300 -0.034 0.000 1.160 309 D CA -0.915 53.082 54.000 -0.004 0.000 0.858 309 D CB 1.607 42.423 40.800 0.026 0.000 1.610 309 D HN 0.214 nan 8.370 nan 0.000 0.481 310 I N 0.493 121.025 120.570 -0.063 0.000 2.700 310 I HA -0.037 4.126 4.170 -0.012 0.000 0.261 310 I C 0.378 176.329 176.117 -0.276 0.000 1.219 310 I CA 1.009 62.208 61.300 -0.169 0.000 1.463 310 I CB -0.090 37.780 38.000 -0.216 0.000 1.092 310 I HN 0.317 nan 8.210 nan 0.000 0.452 311 H N 1.453 120.548 119.070 0.042 0.000 2.528 311 H HA 0.294 4.842 4.556 -0.013 0.000 0.282 311 H C 0.191 175.504 175.328 -0.024 0.000 1.097 311 H CA -0.306 55.770 56.048 0.047 0.000 1.121 311 H CB 0.052 29.866 29.762 0.086 0.000 1.590 311 H HN 0.543 nan 8.280 nan 0.000 0.553 312 Q N 1.648 121.456 119.800 0.014 0.000 2.361 312 Q HA 0.078 4.411 4.340 -0.012 0.000 0.276 312 Q C -0.113 175.858 176.000 -0.048 0.000 1.022 312 Q CA 0.146 55.943 55.803 -0.010 0.000 0.898 312 Q CB 0.847 29.567 28.738 -0.030 0.000 1.246 312 Q HN 0.338 nan 8.270 nan 0.000 0.410 313 R N 1.044 121.527 120.500 -0.028 0.000 2.797 313 R HA 0.858 5.191 4.340 -0.012 0.000 0.251 313 R C -1.238 175.042 176.300 -0.033 0.000 1.107 313 R CA -0.578 55.497 56.100 -0.042 0.000 1.084 313 R CB 1.759 32.044 30.300 -0.025 0.000 1.205 313 R HN 0.691 nan 8.270 nan 0.000 0.515 314 A N 1.109 123.909 122.820 -0.032 0.000 2.594 314 A HA 0.532 4.844 4.320 -0.012 0.000 0.296 314 A C -2.818 174.768 177.584 0.003 0.000 1.061 314 A CA -1.498 50.531 52.037 -0.014 0.000 0.689 314 A CB 1.873 20.860 19.000 -0.021 0.000 1.280 314 A HN 0.365 nan 8.150 nan 0.000 0.406 315 P HA 0.490 nan 4.420 nan 0.000 0.284 315 P C -0.831 176.473 177.300 0.007 0.000 1.253 315 P CA -0.341 62.778 63.100 0.032 0.000 0.800 315 P CB 1.566 33.272 31.700 0.010 0.000 0.961 316 V N 4.608 124.538 119.914 0.028 0.000 2.760 316 V HA 0.594 4.707 4.120 -0.012 0.000 0.309 316 V C -1.574 174.476 176.094 -0.073 0.000 1.077 316 V CA -0.827 61.481 62.300 0.013 0.000 0.910 316 V CB 1.553 33.443 31.823 0.112 0.000 1.008 316 V HN 0.256 nan 8.190 nan 0.000 0.424 317 I N 7.598 128.089 120.570 -0.132 0.000 2.499 317 I HA 0.628 4.790 4.170 -0.012 0.000 0.288 317 I C -0.848 175.214 176.117 -0.093 0.000 1.048 317 I CA -0.519 60.623 61.300 -0.264 0.000 1.062 317 I CB 1.344 39.027 38.000 -0.529 0.000 1.238 317 I HN 0.690 nan 8.210 nan 0.000 0.426 318 L N 3.467 124.693 121.223 0.005 0.000 2.518 318 L HA 1.120 5.453 4.340 -0.012 0.000 0.257 318 L C -0.202 176.721 176.870 0.088 0.000 0.980 318 L CA -0.310 54.565 54.840 0.058 0.000 0.837 318 L CB 1.802 43.919 42.059 0.097 0.000 1.410 318 L HN 0.833 nan 8.230 nan 0.000 0.410 319 G N -0.478 108.361 108.800 0.065 0.000 2.373 319 G HA2 0.296 4.248 3.960 -0.012 0.000 0.250 319 G HA3 0.296 4.248 3.960 -0.012 0.000 0.250 319 G C -1.294 173.642 174.900 0.060 0.000 1.304 319 G CA -0.348 44.799 45.100 0.078 0.000 0.948 319 G HN 0.800 nan 8.290 nan 0.000 0.474 320 S N 2.936 118.681 115.700 0.076 0.000 2.552 320 S HA 0.296 4.759 4.470 -0.012 0.000 0.289 320 S C -0.673 173.968 174.600 0.068 0.000 1.304 320 S CA 0.176 58.416 58.200 0.067 0.000 1.063 320 S CB 1.629 64.880 63.200 0.085 0.000 0.848 320 S HN 0.568 nan 8.310 nan 0.000 0.499 321 P HA -0.160 nan 4.420 nan 0.000 0.215 321 P C 0.588 177.928 177.300 0.067 0.000 1.157 321 P CA 1.269 64.397 63.100 0.047 0.000 0.868 321 P CB 0.063 31.782 31.700 0.031 0.000 0.788 322 D N -0.433 120.013 120.400 0.077 0.000 2.311 322 D HA -0.116 4.516 4.640 -0.012 0.000 0.212 322 D C 1.601 177.982 176.300 0.136 0.000 0.972 322 D CA 0.933 54.991 54.000 0.096 0.000 0.887 322 D CB -0.423 40.435 40.800 0.096 0.000 0.915 322 D HN 0.319 nan 8.370 nan 0.000 0.497 323 D N -0.566 119.929 120.400 0.158 0.000 2.323 323 D HA -0.052 4.581 4.640 -0.012 0.000 0.218 323 D C 2.283 178.675 176.300 0.154 0.000 0.973 323 D CA 0.388 54.520 54.000 0.220 0.000 0.890 323 D CB 0.394 41.371 40.800 0.295 0.000 1.011 323 D HN 0.196 nan 8.370 nan 0.000 0.499 324 V N 0.024 119.992 119.914 0.090 0.000 2.548 324 V HA -0.168 3.944 4.120 -0.012 0.000 0.249 324 V C 2.038 178.190 176.094 0.096 0.000 1.055 324 V CA 1.287 63.617 62.300 0.050 0.000 1.065 324 V CB -0.366 31.463 31.823 0.010 0.000 0.681 324 V HN 0.014 nan 8.190 nan 0.000 0.462 325 Q N 0.571 120.420 119.800 0.081 0.000 2.020 325 Q HA -0.254 4.079 4.340 -0.012 0.000 0.202 325 Q C 2.333 178.371 176.000 0.064 0.000 0.982 325 Q CA 2.183 58.024 55.803 0.064 0.000 0.838 325 Q CB -0.285 28.487 28.738 0.057 0.000 0.899 325 Q HN 0.882 nan 8.270 nan 0.000 0.423 326 E N 0.231 120.493 120.200 0.103 0.000 2.130 326 E HA -0.218 4.124 4.350 -0.012 0.000 0.196 326 E C 1.801 178.462 176.600 0.102 0.000 0.998 326 E CA 0.937 57.413 56.400 0.127 0.000 0.806 326 E CB -0.156 29.669 29.700 0.209 0.000 0.738 326 E HN 0.253 nan 8.360 nan 0.000 0.459 327 F N 1.135 121.021 119.950 -0.106 0.000 2.102 327 F HA -0.143 4.377 4.527 -0.011 0.000 0.298 327 F C 1.902 177.614 175.800 -0.147 0.000 1.105 327 F CA 1.374 59.162 58.000 -0.352 0.000 1.239 327 F CB -0.345 38.254 39.000 -0.668 0.000 0.991 327 F HN -0.006 nan 8.300 nan 0.000 0.474 328 L N 0.249 121.370 121.223 -0.170 0.000 2.043 328 L HA -0.253 4.080 4.340 -0.012 0.000 0.212 328 L C 2.598 179.381 176.870 -0.144 0.000 1.075 328 L CA 1.507 56.259 54.840 -0.148 0.000 0.752 328 L CB -0.834 41.227 42.059 0.004 0.000 0.891 328 L HN 0.177 nan 8.230 nan 0.000 0.432 329 E N 0.353 120.490 120.200 -0.106 0.000 2.038 329 E HA -0.230 4.113 4.350 -0.012 0.000 0.195 329 E C 2.235 178.758 176.600 -0.129 0.000 1.000 329 E CA 1.519 57.876 56.400 -0.073 0.000 0.803 329 E CB -0.381 29.300 29.700 -0.032 0.000 0.750 329 E HN 0.551 nan 8.360 nan 0.000 0.448 330 I N 0.368 120.809 120.570 -0.215 0.000 2.423 330 I HA -0.278 3.885 4.170 -0.012 0.000 0.254 330 I C 2.447 178.278 176.117 -0.476 0.000 1.151 330 I CA 0.982 62.094 61.300 -0.314 0.000 1.421 330 I CB -0.341 37.459 38.000 -0.334 0.000 1.079 330 I HN 0.055 nan 8.210 nan 0.000 0.431 331 Y N 2.572 122.488 120.300 -0.640 0.000 2.163 331 Y HA -0.261 4.282 4.550 -0.012 0.000 0.288 331 Y C 2.533 178.300 175.900 -0.222 0.000 1.136 331 Y CA 1.816 59.599 58.100 -0.528 0.000 1.147 331 Y CB -0.142 37.994 38.460 -0.540 0.000 0.987 331 Y HN 0.132 nan 8.280 nan 0.000 0.509 332 K N -0.223 120.102 120.400 -0.125 0.000 2.155 332 K HA -0.091 4.222 4.320 -0.012 0.000 0.203 332 K C 1.828 178.383 176.600 -0.075 0.000 1.052 332 K CA 1.447 57.672 56.287 -0.103 0.000 0.948 332 K CB -0.315 32.179 32.500 -0.010 0.000 0.728 332 K HN 0.159 nan 8.250 nan 0.000 0.448 333 K N 0.460 120.849 120.400 -0.019 0.000 2.360 333 K HA -0.102 4.211 4.320 -0.012 0.000 0.201 333 K C 1.400 178.079 176.600 0.133 0.000 1.046 333 K CA 1.251 57.583 56.287 0.076 0.000 0.940 333 K CB -0.099 32.489 32.500 0.146 0.000 0.748 333 K HN 0.495 nan 8.250 nan 0.000 0.465 334 H N -2.057 116.890 119.070 -0.204 0.000 2.740 334 H HA 0.213 4.762 4.556 -0.012 0.000 0.265 334 H C 1.626 176.798 175.328 -0.259 0.000 0.978 334 H CA 0.209 56.130 56.048 -0.212 0.000 1.198 334 H CB 0.749 30.378 29.762 -0.221 0.000 1.467 334 H HN 0.158 nan 8.280 nan 0.000 0.511 335 A N 1.367 124.069 122.820 -0.198 0.000 2.016 335 A HA 0.002 4.315 4.320 -0.012 0.000 0.217 335 A C 1.700 179.215 177.584 -0.114 0.000 1.162 335 A CA 0.820 52.721 52.037 -0.227 0.000 0.662 335 A CB -0.551 18.291 19.000 -0.263 0.000 0.812 335 A HN 0.337 nan 8.150 nan 0.000 0.450 336 V N -1.709 118.153 119.914 -0.087 0.000 5.257 336 V HA -0.290 3.823 4.120 -0.012 0.000 0.265 336 V C 0.152 176.218 176.094 -0.047 0.000 0.646 336 V CA 1.570 63.833 62.300 -0.062 0.000 0.650 336 V CB -2.848 28.935 31.823 -0.068 0.000 0.424 336 V HN 0.795 nan 8.190 nan 0.000 0.862 337 K N 0.000 120.375 120.400 -0.041 0.000 2.780 337 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 337 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 337 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543