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 3pgy_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMSYITKQDK VIAEAIEREF QRQNSNIELI ASENFVSEAV MEAQGSVLTN DATA SEQUENCE KYAEGYPGRR XXGGCEFVDV TESIAIDRAK ALFGAEHVNV QPHSGPQANM DATA SEQUENCE AVYLVALEMG DTVLGMNXXX XXXXXXXXXV NFSGKFYNFV EYGVDKDTER DATA SEQUENCE INYDEVRKLA LEHKPKLIVA GASAYSRTID FKKFKEIADE VNAKLMVDMA DATA SEQUENCE HIAGLVAAGL HPNPVEYADF VTTTTHKTLR GPRGGMILCK EEYKKDIDKT DATA SEQUENCE IFPGIQGGPL EHVIAAKAVA FGEALENNFK TYQQQVVKNA KVLAEALINE DATA SEQUENCE GFRIVSGGTD NHLVAVDVKG SIGLTGKEAE ETLDSVGITC NKNTIPFDQE DATA SEQUENCE KPFVTSGIRL GTPAATTRGF DEKAFEEVAK IISLALKNSK DEEKLQQAKE DATA SEQUENCE RVAKLTAEYP LY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 0 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 1 M N 1.252 120.836 119.600 -0.027 0.000 2.511 1 M HA 0.145 4.626 4.480 0.001 0.000 0.387 1 M C 1.456 177.749 176.300 -0.012 0.000 1.112 1 M CA 1.022 56.314 55.300 -0.014 0.000 0.921 1 M CB 0.298 32.872 32.600 -0.043 0.000 1.501 1 M HN 0.605 nan 8.290 nan 0.000 0.538 2 S N -0.355 115.324 115.700 -0.036 0.000 2.383 2 S HA -0.108 4.363 4.470 0.001 0.000 0.227 2 S C 1.680 176.183 174.600 -0.161 0.000 1.026 2 S CA 1.072 59.193 58.200 -0.131 0.000 0.981 2 S CB -0.499 62.565 63.200 -0.228 0.000 0.818 2 S HN 0.473 nan 8.310 nan 0.000 0.472 3 Y N 1.226 121.508 120.300 -0.030 0.000 2.220 3 Y HA 0.204 4.754 4.550 0.001 0.000 0.291 3 Y C 2.356 178.242 175.900 -0.024 0.000 1.129 3 Y CA 0.955 59.039 58.100 -0.027 0.000 1.161 3 Y CB -0.310 38.133 38.460 -0.029 0.000 0.997 3 Y HN 0.277 nan 8.280 nan 0.000 0.522 4 I N -0.779 119.863 120.570 0.119 0.000 2.353 4 I HA -0.270 3.900 4.170 0.001 0.000 0.248 4 I C 1.956 178.088 176.117 0.026 0.000 1.119 4 I CA 1.414 62.749 61.300 0.059 0.000 1.417 4 I CB -0.201 37.821 38.000 0.037 0.000 1.078 4 I HN 0.192 nan 8.210 nan 0.000 0.421 5 T N 0.939 115.497 114.554 0.006 0.000 2.684 5 T HA -0.272 4.079 4.350 0.001 0.000 0.267 5 T C 1.833 176.524 174.700 -0.015 0.000 1.036 5 T CA 1.959 64.053 62.100 -0.011 0.000 1.148 5 T CB -0.237 68.614 68.868 -0.027 0.000 0.863 5 T HN 0.364 nan 8.240 nan 0.000 0.436 6 K N 1.007 121.391 120.400 -0.028 0.000 2.002 6 K HA -0.220 4.101 4.320 0.001 0.000 0.209 6 K C 2.440 179.040 176.600 -0.001 0.000 1.048 6 K CA 1.822 58.092 56.287 -0.028 0.000 0.930 6 K CB -0.103 32.364 32.500 -0.056 0.000 0.714 6 K HN 0.486 nan 8.250 nan 0.000 0.438 7 Q N -0.840 118.973 119.800 0.021 0.000 2.376 7 Q HA 0.015 4.356 4.340 0.001 0.000 0.206 7 Q C -0.281 175.729 176.000 0.016 0.000 0.921 7 Q CA 0.883 56.700 55.803 0.025 0.000 0.911 7 Q CB 0.643 29.407 28.738 0.043 0.000 1.032 7 Q HN 0.060 nan 8.270 nan 0.000 0.510 8 D N 0.080 120.490 120.400 0.015 0.000 2.586 8 D HA 0.150 4.791 4.640 0.001 0.000 0.254 8 D C -0.041 176.264 176.300 0.009 0.000 1.248 8 D CA -0.199 53.808 54.000 0.011 0.000 0.843 8 D CB 0.845 41.652 40.800 0.012 0.000 1.332 8 D HN -0.096 nan 8.370 nan 0.000 0.523 9 K N 0.797 121.200 120.400 0.006 0.000 2.057 9 K HA -0.072 4.249 4.320 0.001 0.000 0.207 9 K C 1.737 178.341 176.600 0.008 0.000 1.049 9 K CA 0.783 57.073 56.287 0.005 0.000 0.931 9 K CB -0.513 31.988 32.500 0.002 0.000 0.714 9 K HN 0.340 nan 8.250 nan 0.000 0.440 10 V N 1.269 121.188 119.914 0.008 0.000 2.392 10 V HA -0.220 3.901 4.120 0.001 0.000 0.249 10 V C 2.082 178.183 176.094 0.013 0.000 1.059 10 V CA 1.447 63.753 62.300 0.010 0.000 1.051 10 V CB -0.193 31.634 31.823 0.008 0.000 0.658 10 V HN 0.184 nan 8.190 nan 0.000 0.455 11 I N 0.433 121.010 120.570 0.012 0.000 2.286 11 I HA -0.069 4.102 4.170 0.001 0.000 0.245 11 I C 2.811 178.937 176.117 0.016 0.000 1.104 11 I CA 1.644 62.952 61.300 0.013 0.000 1.397 11 I CB -1.882 36.125 38.000 0.011 0.000 1.072 11 I HN 0.390 nan 8.210 nan 0.000 0.417 12 A N 0.831 123.659 122.820 0.013 0.000 1.892 12 A HA -0.243 4.077 4.320 0.001 0.000 0.218 12 A C 2.272 179.867 177.584 0.019 0.000 1.188 12 A CA 1.875 53.919 52.037 0.012 0.000 0.631 12 A CB -0.728 18.276 19.000 0.006 0.000 0.822 12 A HN 0.459 nan 8.150 nan 0.000 0.447 13 E N -0.538 119.674 120.200 0.020 0.000 2.085 13 E HA -0.129 4.221 4.350 0.001 0.000 0.194 13 E C 2.339 178.960 176.600 0.036 0.000 0.994 13 E CA 1.018 57.434 56.400 0.026 0.000 0.801 13 E CB -0.289 29.423 29.700 0.021 0.000 0.743 13 E HN 0.632 nan 8.360 nan 0.000 0.453 14 A N 0.947 123.786 122.820 0.032 0.000 1.902 14 A HA -0.173 4.147 4.320 0.001 0.000 0.217 14 A C 2.151 179.765 177.584 0.051 0.000 1.181 14 A CA 1.086 53.146 52.037 0.037 0.000 0.623 14 A CB -0.538 18.480 19.000 0.029 0.000 0.818 14 A HN 0.152 nan 8.150 nan 0.000 0.443 15 I N -0.738 119.860 120.570 0.047 0.000 2.226 15 I HA -0.233 3.937 4.170 0.001 0.000 0.245 15 I C 2.550 178.723 176.117 0.095 0.000 1.100 15 I CA 1.756 63.090 61.300 0.058 0.000 1.374 15 I CB -0.253 37.765 38.000 0.030 0.000 1.057 15 I HN 0.420 nan 8.210 nan 0.000 0.413 16 E N 1.481 121.731 120.200 0.085 0.000 2.085 16 E HA -0.226 4.125 4.350 0.001 0.000 0.194 16 E C 2.242 178.940 176.600 0.164 0.000 0.994 16 E CA 1.547 58.028 56.400 0.135 0.000 0.801 16 E CB -0.074 29.680 29.700 0.091 0.000 0.743 16 E HN 0.262 nan 8.360 nan 0.000 0.453 17 R N -0.083 120.478 120.500 0.102 0.000 2.120 17 R HA -0.151 4.190 4.340 0.001 0.000 0.234 17 R C 2.267 178.617 176.300 0.084 0.000 1.123 17 R CA 1.438 57.585 56.100 0.079 0.000 0.975 17 R CB -0.260 30.072 30.300 0.053 0.000 0.866 17 R HN 0.189 nan 8.270 nan 0.000 0.446 18 E N 0.752 121.016 120.200 0.107 0.000 2.072 18 E HA -0.189 4.161 4.350 0.001 0.000 0.191 18 E C 1.556 178.252 176.600 0.159 0.000 0.985 18 E CA 1.117 57.587 56.400 0.116 0.000 0.801 18 E CB -0.332 29.435 29.700 0.112 0.000 0.750 18 E HN 0.236 nan 8.360 nan 0.000 0.452 19 F N 1.216 121.198 119.950 0.054 0.000 2.095 19 F HA -0.205 4.323 4.527 0.001 0.000 0.298 19 F C 2.003 177.839 175.800 0.061 0.000 1.104 19 F CA 1.781 59.819 58.000 0.064 0.000 1.232 19 F CB -0.337 38.684 39.000 0.035 0.000 0.987 19 F HN 0.055 nan 8.300 nan 0.000 0.475 20 Q N 0.377 120.082 119.800 -0.158 0.000 2.167 20 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 20 Q C 2.453 178.346 176.000 -0.177 0.000 0.970 20 Q CA 1.381 57.028 55.803 -0.260 0.000 0.855 20 Q CB -0.671 28.032 28.738 -0.059 0.000 0.911 20 Q HN 0.506 nan 8.270 nan 0.000 0.438 21 R N 0.845 121.303 120.500 -0.070 0.000 2.073 21 R HA -0.130 4.210 4.340 0.001 0.000 0.234 21 R C 2.070 178.357 176.300 -0.023 0.000 1.134 21 R CA 1.327 57.412 56.100 -0.026 0.000 0.952 21 R CB 0.074 30.388 30.300 0.022 0.000 0.850 21 R HN 0.330 nan 8.270 nan 0.000 0.433 22 Q N -0.147 119.647 119.800 -0.010 0.000 2.135 22 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 22 Q C 1.798 177.745 176.000 -0.089 0.000 0.981 22 Q CA 1.833 57.671 55.803 0.059 0.000 0.856 22 Q CB -0.181 28.676 28.738 0.199 0.000 0.902 22 Q HN 0.344 nan 8.270 nan 0.000 0.425 23 N N -0.243 118.290 118.700 -0.278 0.000 2.171 23 N HA -0.073 4.668 4.740 0.001 0.000 0.184 23 N C 1.415 176.839 175.510 -0.142 0.000 1.021 23 N CA 1.308 54.175 53.050 -0.304 0.000 0.854 23 N CB 0.071 38.252 38.487 -0.510 0.000 0.994 23 N HN -0.057 nan 8.380 nan 0.000 0.426 24 S N -0.251 115.382 115.700 -0.111 0.000 2.496 24 S HA 0.147 4.618 4.470 0.001 0.000 0.224 24 S C 0.129 174.724 174.600 -0.008 0.000 0.996 24 S CA -0.009 58.160 58.200 -0.051 0.000 0.927 24 S CB -0.147 63.025 63.200 -0.047 0.000 0.774 24 S HN 0.364 nan 8.310 nan 0.000 0.524 25 N N 0.685 119.387 118.700 0.004 0.000 2.384 25 N HA 0.403 5.144 4.740 0.001 0.000 0.301 25 N C -1.083 174.454 175.510 0.045 0.000 1.133 25 N CA -0.394 52.673 53.050 0.030 0.000 0.853 25 N CB 1.545 40.052 38.487 0.035 0.000 1.241 25 N HN 0.085 nan 8.380 nan 0.000 0.502 26 I N 1.525 122.123 120.570 0.047 0.000 2.291 26 I HA 0.118 4.289 4.170 0.001 0.000 0.290 26 I C 0.250 176.377 176.117 0.017 0.000 1.050 26 I CA -0.157 61.155 61.300 0.021 0.000 1.245 26 I CB 0.403 38.430 38.000 0.044 0.000 1.405 26 I HN 0.224 nan 8.210 nan 0.000 0.478 27 E N 7.128 127.345 120.200 0.029 0.000 2.152 27 E HA 0.270 4.621 4.350 0.001 0.000 0.285 27 E C -0.175 176.425 176.600 0.000 0.000 1.043 27 E CA -0.192 56.225 56.400 0.029 0.000 0.839 27 E CB 1.178 30.911 29.700 0.055 0.000 1.069 27 E HN 0.577 nan 8.360 nan 0.000 0.399 28 L N 5.007 126.242 121.223 0.021 0.000 3.154 28 L HA 0.337 4.678 4.340 0.001 0.000 0.266 28 L C -0.139 176.747 176.870 0.025 0.000 1.300 28 L CA -0.257 54.609 54.840 0.043 0.000 1.028 28 L CB 0.013 42.117 42.059 0.075 0.000 1.412 28 L HN 0.477 nan 8.230 nan 0.000 0.564 29 I N 1.287 121.865 120.570 0.013 0.000 2.311 29 I HA 0.184 4.355 4.170 0.001 0.000 0.297 29 I C 1.576 177.715 176.117 0.037 0.000 1.131 29 I CA 0.002 61.315 61.300 0.020 0.000 1.289 29 I CB 0.388 38.399 38.000 0.019 0.000 1.446 29 I HN 0.464 nan 8.210 nan 0.000 0.524 30 A N 5.167 128.008 122.820 0.035 0.000 5.222 30 A HA -0.361 3.959 4.320 0.001 0.000 0.373 30 A C 1.758 179.430 177.584 0.147 0.000 1.531 30 A CA 2.424 54.492 52.037 0.052 0.000 0.751 30 A CB -1.428 17.610 19.000 0.062 0.000 1.543 30 A HN 0.621 nan 8.150 nan 0.000 0.434 31 S N 0.853 116.691 115.700 0.230 0.000 2.540 31 S HA 0.200 4.670 4.470 0.001 0.000 0.218 31 S C 0.431 175.096 174.600 0.108 0.000 0.977 31 S CA 0.216 58.581 58.200 0.276 0.000 0.918 31 S CB -0.002 63.451 63.200 0.421 0.000 0.806 31 S HN 0.592 nan 8.310 nan 0.000 0.496 32 E N 2.707 122.947 120.200 0.067 0.000 2.428 32 E HA 0.266 4.616 4.350 0.001 0.000 0.257 32 E C 0.152 176.697 176.600 -0.092 0.000 1.197 32 E CA 0.230 56.635 56.400 0.007 0.000 0.974 32 E CB 0.300 29.992 29.700 -0.013 0.000 0.976 32 E HN 0.130 nan 8.360 nan 0.000 0.463 33 N N -0.722 117.875 118.700 -0.172 0.000 3.020 33 N HA 0.315 5.055 4.740 0.001 0.000 0.248 33 N C -1.698 173.555 175.510 -0.429 0.000 1.480 33 N CA -0.549 52.341 53.050 -0.266 0.000 0.874 33 N CB 0.745 39.223 38.487 -0.015 0.000 1.433 33 N HN 0.101 nan 8.380 nan 0.000 0.530 34 F N 1.154 121.147 119.950 0.073 0.000 2.388 34 F HA 0.351 4.878 4.527 0.001 0.000 0.358 34 F C 0.839 176.708 175.800 0.116 0.000 1.122 34 F CA -0.852 57.203 58.000 0.093 0.000 1.056 34 F CB 0.957 39.925 39.000 -0.054 0.000 1.155 34 F HN 0.105 nan 8.300 nan 0.000 0.461 35 V N 0.614 120.740 119.914 0.353 0.000 2.953 35 V HA 0.628 4.749 4.120 0.001 0.000 0.304 35 V C 0.407 176.692 176.094 0.318 0.000 1.073 35 V CA -0.888 61.562 62.300 0.251 0.000 1.064 35 V CB 1.096 33.023 31.823 0.172 0.000 1.047 35 V HN 0.822 nan 8.190 nan 0.000 0.478 36 S N 1.560 117.384 115.700 0.206 0.000 2.600 36 S HA 0.208 4.679 4.470 0.001 0.000 0.265 36 S C 0.841 175.539 174.600 0.164 0.000 1.325 36 S CA -0.024 58.299 58.200 0.205 0.000 1.002 36 S CB 0.800 64.066 63.200 0.110 0.000 0.921 36 S HN 0.831 nan 8.310 nan 0.000 0.554 37 E N 1.374 121.661 120.200 0.144 0.000 2.118 37 E HA -0.171 4.180 4.350 0.001 0.000 0.195 37 E C 2.330 178.938 176.600 0.013 0.000 0.992 37 E CA 1.548 57.967 56.400 0.032 0.000 0.804 37 E CB -0.864 28.849 29.700 0.022 0.000 0.741 37 E HN 0.829 nan 8.360 nan 0.000 0.458 38 A N 1.047 123.883 122.820 0.028 0.000 1.930 38 A HA -0.115 4.206 4.320 0.001 0.000 0.217 38 A C 2.620 180.204 177.584 -0.000 0.000 1.175 38 A CA 1.226 53.268 52.037 0.009 0.000 0.627 38 A CB -0.588 18.418 19.000 0.011 0.000 0.815 38 A HN 0.127 nan 8.150 nan 0.000 0.443 39 V N -0.083 119.837 119.914 0.011 0.000 2.343 39 V HA -0.310 3.810 4.120 0.001 0.000 0.247 39 V C 2.638 178.728 176.094 -0.006 0.000 1.051 39 V CA 2.264 64.562 62.300 -0.003 0.000 1.036 39 V CB -0.652 31.180 31.823 0.016 0.000 0.654 39 V HN 0.579 nan 8.190 nan 0.000 0.451 40 M N -0.793 118.806 119.600 -0.001 0.000 2.175 40 M HA -0.184 4.297 4.480 0.001 0.000 0.264 40 M C 2.179 178.466 176.300 -0.023 0.000 1.063 40 M CA 1.722 57.011 55.300 -0.018 0.000 1.119 40 M CB -0.483 32.086 32.600 -0.051 0.000 1.377 40 M HN 0.385 nan 8.290 nan 0.000 0.415 41 E N 0.503 120.689 120.200 -0.024 0.000 2.077 41 E HA -0.179 4.171 4.350 0.001 0.000 0.193 41 E C 2.105 178.697 176.600 -0.014 0.000 0.989 41 E CA 1.330 57.716 56.400 -0.023 0.000 0.800 41 E CB -0.167 29.519 29.700 -0.023 0.000 0.746 41 E HN 0.517 nan 8.360 nan 0.000 0.452 42 A N 1.279 124.092 122.820 -0.012 0.000 1.902 42 A HA -0.232 4.089 4.320 0.001 0.000 0.217 42 A C 2.072 179.671 177.584 0.025 0.000 1.181 42 A CA 1.240 53.274 52.037 -0.004 0.000 0.623 42 A CB -0.388 18.598 19.000 -0.024 0.000 0.818 42 A HN 0.165 nan 8.150 nan 0.000 0.443 43 Q N -0.988 118.823 119.800 0.018 0.000 2.170 43 Q HA -0.122 4.219 4.340 0.001 0.000 0.203 43 Q C 1.727 177.791 176.000 0.105 0.000 0.976 43 Q CA 1.199 57.039 55.803 0.061 0.000 0.858 43 Q CB -0.308 28.442 28.738 0.020 0.000 0.907 43 Q HN 0.661 nan 8.270 nan 0.000 0.433 44 G N 0.875 109.695 108.800 0.034 0.000 3.314 44 G HA2 0.056 4.016 3.960 0.001 0.000 0.238 44 G HA3 0.056 4.016 3.960 0.001 0.000 0.238 44 G C 0.332 175.217 174.900 -0.025 0.000 1.184 44 G CA 0.095 45.195 45.100 -0.000 0.000 0.806 44 G HN 0.263 nan 8.290 nan 0.000 0.536 45 S N -0.820 114.874 115.700 -0.009 0.000 2.713 45 S HA 0.300 4.771 4.470 0.001 0.000 0.277 45 S C 1.500 176.059 174.600 -0.069 0.000 1.168 45 S CA 0.088 58.269 58.200 -0.032 0.000 0.994 45 S CB 1.401 64.596 63.200 -0.008 0.000 1.054 45 S HN 0.508 nan 8.310 nan 0.000 0.555 46 V N -1.011 118.863 119.914 -0.067 0.000 3.510 46 V HA 0.131 4.251 4.120 0.001 0.000 0.270 46 V C 1.578 177.629 176.094 -0.071 0.000 1.201 46 V CA 0.625 62.876 62.300 -0.082 0.000 1.166 46 V CB -1.394 30.388 31.823 -0.068 0.000 0.825 46 V HN 0.656 nan 8.190 nan 0.000 0.484 47 L N 0.936 122.135 121.223 -0.040 0.000 2.353 47 L HA -0.062 4.279 4.340 0.001 0.000 0.220 47 L C 2.731 179.566 176.870 -0.059 0.000 1.133 47 L CA 2.223 57.064 54.840 0.003 0.000 0.798 47 L CB -1.266 40.838 42.059 0.075 0.000 0.922 47 L HN 0.513 nan 8.230 nan 0.000 0.445 48 T N -0.844 113.523 114.554 -0.313 0.000 2.929 48 T HA -0.144 4.206 4.350 0.001 0.000 0.271 48 T C 1.658 176.217 174.700 -0.235 0.000 1.085 48 T CA 1.281 63.006 62.100 -0.625 0.000 1.125 48 T CB -0.258 68.092 68.868 -0.865 0.000 0.874 48 T HN 0.356 nan 8.240 nan 0.000 0.494 49 N N 0.751 119.371 118.700 -0.133 0.000 2.467 49 N HA 0.055 4.796 4.740 0.001 0.000 0.184 49 N C 0.441 175.946 175.510 -0.008 0.000 1.106 49 N CA 0.358 53.370 53.050 -0.065 0.000 0.892 49 N CB 0.032 38.487 38.487 -0.054 0.000 0.969 49 N HN 0.321 nan 8.380 nan 0.000 0.454 50 K N 0.872 121.276 120.400 0.007 0.000 2.227 50 K HA 0.080 4.401 4.320 0.001 0.000 0.280 50 K C -1.142 175.499 176.600 0.069 0.000 1.041 50 K CA -0.563 55.751 56.287 0.045 0.000 0.905 50 K CB 0.097 32.617 32.500 0.034 0.000 1.068 50 K HN -0.020 nan 8.250 nan 0.000 0.470 51 Y N 3.070 123.352 120.300 -0.029 0.000 2.350 51 Y HA 0.484 5.034 4.550 0.000 0.000 0.340 51 Y C -0.335 175.525 175.900 -0.067 0.000 1.006 51 Y CA -0.282 57.792 58.100 -0.043 0.000 1.166 51 Y CB 1.080 39.518 38.460 -0.037 0.000 1.168 51 Y HN 0.616 nan 8.280 nan 0.000 0.502 52 A N 5.471 127.894 122.820 -0.662 0.000 2.843 52 A HA 0.239 4.560 4.320 0.001 0.000 0.248 52 A C -0.337 176.819 177.584 -0.714 0.000 0.904 52 A CA -0.572 51.142 52.037 -0.538 0.000 1.091 52 A CB -0.395 18.439 19.000 -0.276 0.000 1.208 52 A HN 0.841 nan 8.150 nan 0.000 0.476 53 E N 0.445 120.005 120.200 -1.067 0.000 2.608 53 E HA 0.329 4.680 4.350 0.001 0.000 0.259 53 E C 0.946 176.993 176.600 -0.922 0.000 0.951 53 E CA 1.546 57.280 56.400 -1.110 0.000 0.945 53 E CB 0.447 29.620 29.700 -0.879 0.000 0.916 53 E HN 1.099 nan 8.360 nan 0.000 0.477 54 G N 1.882 109.912 108.800 -1.284 0.000 2.526 54 G HA2 -0.203 3.758 3.960 0.001 0.000 0.250 54 G HA3 -0.203 3.758 3.960 0.001 0.000 0.250 54 G C -1.566 172.910 174.900 -0.707 0.000 1.289 54 G CA -0.840 43.876 45.100 -0.641 0.000 0.947 54 G HN 0.399 nan 8.290 nan 0.000 0.517 55 Y N 0.032 120.298 120.300 -0.057 0.000 2.562 55 Y HA 0.628 5.179 4.550 0.001 0.000 0.343 55 Y C -1.912 173.973 175.900 -0.024 0.000 1.025 55 Y CA -1.988 56.097 58.100 -0.024 0.000 1.082 55 Y CB 1.971 40.457 38.460 0.044 0.000 1.264 55 Y HN 0.435 nan 8.280 nan 0.000 0.478 56 P HA 0.108 nan 4.420 nan 0.000 0.265 56 P C 0.688 178.029 177.300 0.068 0.000 1.193 56 P CA 1.646 64.785 63.100 0.065 0.000 0.765 56 P CB 0.509 32.246 31.700 0.061 0.000 0.823 57 G N 2.717 111.536 108.800 0.031 0.000 2.234 57 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 57 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 57 G C 0.483 175.406 174.900 0.038 0.000 0.987 57 G CA -0.259 44.858 45.100 0.028 0.000 0.625 57 G HN 0.556 nan 8.290 nan 0.000 0.532 58 R N 0.278 120.813 120.500 0.060 0.000 2.881 58 R HA 0.430 4.770 4.340 0.001 0.000 0.331 58 R C 0.726 177.055 176.300 0.049 0.000 1.207 58 R CA 0.448 56.590 56.100 0.070 0.000 1.265 58 R CB 0.280 30.651 30.300 0.118 0.000 1.351 58 R HN 0.926 nan 8.270 nan 0.000 0.613 63 G N -1.053 107.748 108.800 0.002 0.000 2.142 63 G HA2 -0.249 3.712 3.960 0.001 0.000 0.225 63 G HA3 -0.249 3.712 3.960 0.001 0.000 0.225 63 G C 0.922 175.817 174.900 -0.008 0.000 1.015 63 G CA 0.383 45.488 45.100 0.007 0.000 0.716 63 G HN 1.004 nan 8.290 nan 0.000 0.508 64 C N 0.116 119.386 119.300 -0.051 0.000 2.625 64 C HA 0.317 4.777 4.460 0.001 0.000 0.285 64 C C 2.246 177.152 174.990 -0.140 0.000 1.279 64 C CA 0.682 59.659 59.018 -0.068 0.000 1.698 64 C CB -0.598 27.098 27.740 -0.074 0.000 1.821 64 C HN 0.769 nan 8.230 nan 0.000 0.600 65 E N 0.846 120.876 120.200 -0.283 0.000 2.097 65 E HA -0.222 4.129 4.350 0.001 0.000 0.196 65 E C 1.262 177.535 176.600 -0.544 0.000 1.000 65 E CA 1.759 57.838 56.400 -0.534 0.000 0.804 65 E CB -0.068 29.071 29.700 -0.936 0.000 0.740 65 E HN 0.736 nan 8.360 nan 0.000 0.454 66 F N -0.112 119.835 119.950 -0.005 0.000 2.317 66 F HA -0.041 4.487 4.527 0.001 0.000 0.293 66 F C 2.356 178.151 175.800 -0.008 0.000 1.085 66 F CA 0.516 58.513 58.000 -0.006 0.000 1.390 66 F CB -0.158 38.838 39.000 -0.006 0.000 1.077 66 F HN -0.008 nan 8.300 nan 0.000 0.517 67 V N -2.234 117.751 119.914 0.117 0.000 2.759 67 V HA -0.194 3.926 4.120 0.001 0.000 0.256 67 V C 1.553 177.656 176.094 0.015 0.000 1.080 67 V CA 1.879 64.211 62.300 0.052 0.000 1.101 67 V CB -0.641 31.196 31.823 0.022 0.000 0.698 67 V HN 0.130 nan 8.190 nan 0.000 0.477 68 D N 0.876 121.267 120.400 -0.014 0.000 2.117 68 D HA -0.084 4.556 4.640 0.001 0.000 0.198 68 D C 2.272 178.577 176.300 0.009 0.000 0.982 68 D CA 1.589 55.578 54.000 -0.018 0.000 0.828 68 D CB -0.265 40.504 40.800 -0.053 0.000 0.967 68 D HN 0.439 nan 8.370 nan 0.000 0.464 69 V N 1.222 121.151 119.914 0.025 0.000 2.295 69 V HA -0.258 3.863 4.120 0.001 0.000 0.246 69 V C 2.697 178.823 176.094 0.053 0.000 1.049 69 V CA 2.332 64.664 62.300 0.054 0.000 1.024 69 V CB -1.040 30.850 31.823 0.111 0.000 0.648 69 V HN 0.385 nan 8.190 nan 0.000 0.447 70 T N -1.850 112.738 114.554 0.056 0.000 2.812 70 T HA -0.215 4.136 4.350 0.001 0.000 0.264 70 T C 1.774 176.490 174.700 0.026 0.000 1.042 70 T CA 1.565 63.687 62.100 0.037 0.000 1.140 70 T CB -0.347 68.540 68.868 0.031 0.000 0.870 70 T HN 0.555 nan 8.240 nan 0.000 0.445 71 E N 1.038 121.254 120.200 0.026 0.000 2.077 71 E HA -0.121 4.229 4.350 0.001 0.000 0.193 71 E C 2.342 178.973 176.600 0.052 0.000 0.989 71 E CA 1.217 57.636 56.400 0.033 0.000 0.800 71 E CB -0.179 29.536 29.700 0.026 0.000 0.746 71 E HN 0.519 nan 8.360 nan 0.000 0.452 72 S N 0.332 116.060 115.700 0.046 0.000 2.383 72 S HA -0.101 4.370 4.470 0.001 0.000 0.227 72 S C 1.909 176.541 174.600 0.054 0.000 1.026 72 S CA 0.841 59.069 58.200 0.048 0.000 0.981 72 S CB -0.144 63.079 63.200 0.037 0.000 0.818 72 S HN 0.289 nan 8.310 nan 0.000 0.472 73 I N 1.639 122.240 120.570 0.053 0.000 2.286 73 I HA -0.207 3.964 4.170 0.001 0.000 0.248 73 I C 2.674 178.851 176.117 0.100 0.000 1.115 73 I CA 0.986 62.322 61.300 0.060 0.000 1.392 73 I CB -0.490 37.538 38.000 0.046 0.000 1.065 73 I HN 0.259 nan 8.210 nan 0.000 0.418 74 A N 1.247 124.132 122.820 0.108 0.000 1.883 74 A HA -0.208 4.112 4.320 0.001 0.000 0.217 74 A C 2.281 180.042 177.584 0.295 0.000 1.186 74 A CA 1.668 53.835 52.037 0.217 0.000 0.624 74 A CB -0.874 18.187 19.000 0.103 0.000 0.822 74 A HN 0.352 nan 8.150 nan 0.000 0.444 75 I N 0.046 120.709 120.570 0.156 0.000 2.127 75 I HA -0.284 3.887 4.170 0.001 0.000 0.241 75 I C 2.012 178.162 176.117 0.055 0.000 1.075 75 I CA 1.731 63.085 61.300 0.089 0.000 1.334 75 I CB -0.522 37.501 38.000 0.038 0.000 1.040 75 I HN 0.267 nan 8.210 nan 0.000 0.405 76 D N 0.651 121.083 120.400 0.053 0.000 2.123 76 D HA -0.177 4.463 4.640 0.001 0.000 0.196 76 D C 2.357 178.667 176.300 0.017 0.000 0.992 76 D CA 1.326 55.343 54.000 0.029 0.000 0.833 76 D CB -0.296 40.522 40.800 0.030 0.000 0.954 76 D HN 0.334 nan 8.370 nan 0.000 0.455 77 R N 0.573 121.109 120.500 0.059 0.000 2.092 77 R HA 0.059 4.400 4.340 0.001 0.000 0.231 77 R C 2.339 178.562 176.300 -0.129 0.000 1.119 77 R CA 1.033 57.147 56.100 0.024 0.000 0.970 77 R CB -0.256 30.129 30.300 0.142 0.000 0.864 77 R HN 0.099 nan 8.270 nan 0.000 0.440 78 A N 1.847 124.567 122.820 -0.167 0.000 1.908 78 A HA -0.215 4.106 4.320 0.001 0.000 0.218 78 A C 1.911 179.420 177.584 -0.125 0.000 1.181 78 A CA 1.486 53.319 52.037 -0.340 0.000 0.627 78 A CB -0.303 18.555 19.000 -0.237 0.000 0.818 78 A HN 0.208 nan 8.150 nan 0.000 0.445 79 K N -0.451 119.910 120.400 -0.065 0.000 2.103 79 K HA -0.090 4.230 4.320 0.001 0.000 0.207 79 K C 2.263 178.825 176.600 -0.065 0.000 1.048 79 K CA 1.169 57.435 56.287 -0.035 0.000 0.930 79 K CB -0.308 32.179 32.500 -0.021 0.000 0.716 79 K HN 0.466 nan 8.250 nan 0.000 0.444 80 A N 1.144 123.905 122.820 -0.098 0.000 1.929 80 A HA -0.071 4.249 4.320 0.001 0.000 0.216 80 A C 2.084 179.554 177.584 -0.191 0.000 1.176 80 A CA 1.021 52.993 52.037 -0.109 0.000 0.628 80 A CB -0.433 18.514 19.000 -0.088 0.000 0.816 80 A HN 0.131 nan 8.150 nan 0.000 0.444 81 L N -2.467 118.549 121.223 -0.346 0.000 2.056 81 L HA -0.069 4.272 4.340 0.001 0.000 0.207 81 L C 1.867 178.328 176.870 -0.682 0.000 1.078 81 L CA 1.195 55.644 54.840 -0.652 0.000 0.749 81 L CB -0.239 41.113 42.059 -1.178 0.000 0.901 81 L HN 0.416 nan 8.230 nan 0.000 0.433 82 F N -1.347 118.532 119.950 -0.118 0.000 2.746 82 F HA 0.341 4.868 4.527 0.001 0.000 0.313 82 F C 1.668 177.425 175.800 -0.073 0.000 1.095 82 F CA 0.204 58.148 58.000 -0.093 0.000 1.224 82 F CB -0.046 38.880 39.000 -0.125 0.000 1.060 82 F HN 0.046 nan 8.300 nan 0.000 0.584 83 G N 1.259 110.099 108.800 0.066 0.000 2.179 83 G HA2 -0.141 3.820 3.960 0.001 0.000 0.257 83 G HA3 -0.141 3.820 3.960 0.001 0.000 0.257 83 G C 0.414 175.329 174.900 0.024 0.000 1.010 83 G CA 0.064 45.181 45.100 0.027 0.000 0.736 83 G HN 0.650 nan 8.290 nan 0.000 0.513 84 A N -0.626 122.218 122.820 0.040 0.000 2.386 84 A HA 0.665 4.985 4.320 0.001 0.000 0.248 84 A C 1.163 178.754 177.584 0.012 0.000 1.082 84 A CA 0.858 52.904 52.037 0.015 0.000 0.789 84 A CB 0.382 19.386 19.000 0.006 0.000 1.025 84 A HN 0.487 nan 8.150 nan 0.000 0.490 85 E N -0.438 119.773 120.200 0.019 0.000 2.076 85 E HA -0.058 4.292 4.350 0.001 0.000 0.190 85 E C 0.022 176.673 176.600 0.085 0.000 0.979 85 E CA 1.129 57.548 56.400 0.033 0.000 0.807 85 E CB 0.036 29.746 29.700 0.016 0.000 0.761 85 E HN 0.788 nan 8.360 nan 0.000 0.454 86 H N -0.647 118.417 119.070 -0.009 0.000 2.637 86 H HA 0.424 4.980 4.556 0.001 0.000 0.363 86 H C -1.574 173.760 175.328 0.009 0.000 1.131 86 H CA -0.827 55.219 56.048 -0.004 0.000 1.183 86 H CB 1.365 31.125 29.762 -0.003 0.000 1.637 86 H HN -0.229 nan 8.280 nan 0.000 0.531 87 V N 4.841 124.348 119.914 -0.679 0.000 2.638 87 V HA 0.301 4.422 4.120 0.001 0.000 0.306 87 V C -0.579 175.218 176.094 -0.495 0.000 1.052 87 V CA -1.035 61.020 62.300 -0.408 0.000 0.885 87 V CB 1.745 33.466 31.823 -0.170 0.000 0.999 87 V HN 0.827 nan 8.190 nan 0.000 0.424 88 N N 2.901 121.477 118.700 -0.207 0.000 2.483 88 N HA 0.313 5.054 4.740 0.001 0.000 0.267 88 N C 0.157 175.697 175.510 0.050 0.000 0.998 88 N CA -0.293 52.735 53.050 -0.035 0.000 0.918 88 N CB 2.220 40.746 38.487 0.065 0.000 1.215 88 N HN 0.575 nan 8.380 nan 0.000 0.500 89 V N 1.295 121.262 119.914 0.089 0.000 3.596 89 V HA 0.188 4.309 4.120 0.001 0.000 0.289 89 V C 1.307 177.449 176.094 0.079 0.000 1.336 89 V CA 0.369 62.736 62.300 0.112 0.000 1.137 89 V CB -0.139 31.770 31.823 0.142 0.000 0.966 89 V HN 0.531 nan 8.190 nan 0.000 0.428 90 Q N 0.639 120.489 119.800 0.082 0.000 2.389 90 Q HA 0.154 4.495 4.340 0.001 0.000 0.204 90 Q C -1.563 174.397 176.000 -0.065 0.000 0.944 90 Q CA -0.435 55.374 55.803 0.010 0.000 0.908 90 Q CB -0.926 27.808 28.738 -0.008 0.000 1.002 90 Q HN 0.553 nan 8.270 nan 0.000 0.493 91 P HA -0.110 nan 4.420 nan 0.000 0.262 91 P C -0.053 177.235 177.300 -0.020 0.000 1.182 91 P CA 0.581 63.639 63.100 -0.070 0.000 0.761 91 P CB 0.440 32.141 31.700 0.002 0.000 0.795 92 H N 0.402 119.480 119.070 0.014 0.000 2.457 92 H HA 0.010 4.566 4.556 0.001 0.000 0.294 92 H C 1.052 176.384 175.328 0.008 0.000 1.064 92 H CA 1.171 57.217 56.048 -0.003 0.000 1.330 92 H CB 0.054 29.813 29.762 -0.006 0.000 1.395 92 H HN 0.489 nan 8.280 nan 0.000 0.541 93 S N -2.452 113.330 115.700 0.138 0.000 2.643 93 S HA 0.447 4.918 4.470 0.001 0.000 0.270 93 S C 1.395 176.054 174.600 0.098 0.000 1.166 93 S CA -0.372 57.898 58.200 0.117 0.000 0.815 93 S CB 1.332 64.594 63.200 0.103 0.000 1.139 93 S HN 0.123 nan 8.310 nan 0.000 0.472 94 G N 1.004 109.872 108.800 0.113 0.000 2.491 94 G HA2 -0.079 3.882 3.960 0.001 0.000 0.218 94 G HA3 -0.079 3.882 3.960 0.001 0.000 0.218 94 G C -1.088 173.859 174.900 0.078 0.000 1.180 94 G CA 1.465 46.611 45.100 0.076 0.000 0.774 94 G HN 0.626 nan 8.290 nan 0.000 0.562 95 P HA -0.029 nan 4.420 nan 0.000 0.218 95 P C 1.763 179.071 177.300 0.014 0.000 1.149 95 P CA 1.075 64.247 63.100 0.122 0.000 0.817 95 P CB 0.071 31.856 31.700 0.141 0.000 0.785 96 Q N -0.517 119.284 119.800 0.001 0.000 2.079 96 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 96 Q C 2.260 178.236 176.000 -0.039 0.000 0.974 96 Q CA 1.855 57.627 55.803 -0.051 0.000 0.840 96 Q CB -1.427 27.295 28.738 -0.027 0.000 0.898 96 Q HN 0.118 nan 8.270 nan 0.000 0.430 97 A N 0.941 123.765 122.820 0.006 0.000 1.883 97 A HA -0.262 4.059 4.320 0.001 0.000 0.217 97 A C 1.823 179.427 177.584 0.033 0.000 1.186 97 A CA 1.895 53.943 52.037 0.019 0.000 0.624 97 A CB -0.737 18.282 19.000 0.031 0.000 0.822 97 A HN 0.356 nan 8.150 nan 0.000 0.444 98 N N -0.581 118.167 118.700 0.079 0.000 2.084 98 N HA -0.169 4.572 4.740 0.001 0.000 0.190 98 N C 1.746 177.380 175.510 0.207 0.000 1.030 98 N CA 1.735 54.901 53.050 0.192 0.000 0.849 98 N CB -0.546 38.110 38.487 0.282 0.000 1.012 98 N HN 0.649 nan 8.380 nan 0.000 0.423 99 M N 0.601 120.157 119.600 -0.074 0.000 2.149 99 M HA -0.144 4.337 4.480 0.001 0.000 0.261 99 M C 1.837 178.094 176.300 -0.072 0.000 1.064 99 M CA 1.567 56.658 55.300 -0.349 0.000 1.102 99 M CB -0.006 32.114 32.600 -0.800 0.000 1.369 99 M HN 0.183 nan 8.290 nan 0.000 0.408 100 A N -0.412 122.372 122.820 -0.060 0.000 1.877 100 A HA -0.114 4.207 4.320 0.001 0.000 0.216 100 A C 2.023 179.560 177.584 -0.080 0.000 1.186 100 A CA 1.857 53.867 52.037 -0.045 0.000 0.620 100 A CB -1.096 17.890 19.000 -0.023 0.000 0.822 100 A HN 0.413 nan 8.150 nan 0.000 0.443 101 V N -1.448 118.395 119.914 -0.119 0.000 2.295 101 V HA -0.310 3.811 4.120 0.001 0.000 0.246 101 V C 2.344 178.223 176.094 -0.359 0.000 1.049 101 V CA 2.078 64.137 62.300 -0.401 0.000 1.024 101 V CB -1.110 30.451 31.823 -0.437 0.000 0.648 101 V HN 0.670 nan 8.190 nan 0.000 0.447 102 Y N -0.171 119.992 120.300 -0.229 0.000 2.128 102 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 102 Y C 2.363 178.178 175.900 -0.142 0.000 1.154 102 Y CA 1.680 59.655 58.100 -0.209 0.000 1.149 102 Y CB -0.275 38.187 38.460 0.004 0.000 0.976 102 Y HN 0.153 nan 8.280 nan 0.000 0.505 103 L N -1.296 120.000 121.223 0.121 0.000 2.131 103 L HA -0.207 4.133 4.340 0.001 0.000 0.210 103 L C 2.112 178.987 176.870 0.009 0.000 1.092 103 L CA 0.628 55.528 54.840 0.100 0.000 0.759 103 L CB -0.540 41.553 42.059 0.057 0.000 0.903 103 L HN 0.118 nan 8.230 nan 0.000 0.435 104 V N -0.341 119.523 119.914 -0.082 0.000 2.407 104 V HA -0.149 3.972 4.120 0.001 0.000 0.245 104 V C 2.573 178.604 176.094 -0.104 0.000 1.041 104 V CA 1.667 63.917 62.300 -0.083 0.000 1.040 104 V CB -0.517 31.237 31.823 -0.116 0.000 0.671 104 V HN 0.443 nan 8.190 nan 0.000 0.455 105 A N -1.008 121.650 122.820 -0.270 0.000 2.016 105 A HA 0.268 4.588 4.320 0.001 0.000 0.217 105 A C 1.023 178.533 177.584 -0.123 0.000 1.162 105 A CA 0.760 52.667 52.037 -0.216 0.000 0.662 105 A CB -0.082 18.675 19.000 -0.406 0.000 0.812 105 A HN 0.452 nan 8.150 nan 0.000 0.450 106 L N -0.448 120.708 121.223 -0.112 0.000 2.333 106 L HA 0.449 4.789 4.340 0.001 0.000 0.263 106 L C -0.744 176.199 176.870 0.122 0.000 1.014 106 L CA -1.046 53.772 54.840 -0.037 0.000 0.820 106 L CB 1.723 43.651 42.059 -0.218 0.000 1.352 106 L HN 0.043 nan 8.230 nan 0.000 0.421 107 E N 1.552 121.853 120.200 0.168 0.000 2.214 107 E HA 0.373 4.723 4.350 0.001 0.000 0.274 107 E C -0.541 176.260 176.600 0.336 0.000 0.977 107 E CA -0.865 55.658 56.400 0.206 0.000 0.827 107 E CB 1.532 31.306 29.700 0.123 0.000 1.130 107 E HN 0.376 nan 8.360 nan 0.000 0.394 108 M N 0.874 120.611 119.600 0.230 0.000 2.255 108 M HA -0.011 4.470 4.480 0.001 0.000 0.356 108 M C 1.257 177.635 176.300 0.130 0.000 1.338 108 M CA 1.274 56.618 55.300 0.074 0.000 0.962 108 M CB -0.722 31.858 32.600 -0.034 0.000 1.877 108 M HN 0.927 nan 8.290 nan 0.000 0.463 109 G N 2.706 111.594 108.800 0.147 0.000 2.241 109 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 109 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 109 G C 0.034 175.058 174.900 0.207 0.000 0.998 109 G CA 0.058 45.252 45.100 0.158 0.000 0.621 109 G HN 0.609 nan 8.290 nan 0.000 0.519 110 D N 1.118 121.686 120.400 0.279 0.000 2.362 110 D HA 0.458 5.098 4.640 0.001 0.000 0.238 110 D C 0.711 177.125 176.300 0.190 0.000 1.212 110 D CA 0.857 54.980 54.000 0.204 0.000 0.902 110 D CB 0.527 41.426 40.800 0.166 0.000 1.180 110 D HN 0.110 nan 8.370 nan 0.000 0.445 111 T N 0.720 115.333 114.554 0.098 0.000 2.799 111 T HA 0.462 4.813 4.350 0.001 0.000 0.286 111 T C -0.259 174.420 174.700 -0.036 0.000 0.973 111 T CA -0.572 61.561 62.100 0.054 0.000 1.035 111 T CB 0.865 69.770 68.868 0.062 0.000 0.932 111 T HN -0.025 nan 8.240 nan 0.000 0.469 112 V N 4.382 124.231 119.914 -0.109 0.000 2.604 112 V HA 0.521 4.642 4.120 0.001 0.000 0.305 112 V C -0.698 175.120 176.094 -0.461 0.000 1.043 112 V CA -0.976 61.160 62.300 -0.273 0.000 0.888 112 V CB 1.930 33.578 31.823 -0.291 0.000 0.995 112 V HN 0.654 nan 8.190 nan 0.000 0.429 113 L N 4.322 125.327 121.223 -0.363 0.000 2.294 113 L HA 0.933 5.274 4.340 0.001 0.000 0.283 113 L C 0.240 176.966 176.870 -0.240 0.000 1.015 113 L CA 0.545 55.209 54.840 -0.293 0.000 0.831 113 L CB 0.821 42.852 42.059 -0.046 0.000 1.217 113 L HN 0.800 nan 8.230 nan 0.000 0.420 114 G N 3.935 112.449 108.800 -0.476 0.000 2.725 114 G HA2 0.445 4.406 3.960 0.001 0.000 0.288 114 G HA3 0.445 4.406 3.960 0.001 0.000 0.288 114 G C -1.361 173.156 174.900 -0.638 0.000 1.399 114 G CA -0.896 44.048 45.100 -0.261 0.000 0.859 114 G HN 0.568 nan 8.290 nan 0.000 0.479 115 M N 0.624 119.765 119.600 -0.764 0.000 2.242 115 M HA 0.371 4.851 4.480 0.001 0.000 0.344 115 M C 0.043 176.116 176.300 -0.379 0.000 1.140 115 M CA -0.228 54.464 55.300 -1.014 0.000 1.160 115 M CB 0.861 33.115 32.600 -0.576 0.000 1.491 115 M HN 0.743 nan 8.290 nan 0.000 0.459 130 N N 1.821 120.428 118.700 -0.156 0.000 2.454 130 N HA 0.014 4.754 4.740 0.001 0.000 0.260 130 N C 1.354 176.722 175.510 -0.237 0.000 1.218 130 N CA 0.625 53.565 53.050 -0.183 0.000 0.904 130 N CB 1.174 39.489 38.487 -0.287 0.000 1.065 130 N HN 0.474 nan 8.380 nan 0.000 0.462 131 F N 3.188 123.069 119.950 -0.115 0.000 2.154 131 F HA -0.214 4.313 4.527 0.001 0.000 0.301 131 F C 2.348 178.129 175.800 -0.031 0.000 1.087 131 F CA 1.446 59.421 58.000 -0.042 0.000 1.274 131 F CB -1.028 38.020 39.000 0.080 0.000 1.009 131 F HN 0.507 nan 8.300 nan 0.000 0.485 132 S N 0.178 115.200 115.700 -1.130 0.000 2.382 132 S HA -0.014 4.456 4.470 0.001 0.000 0.228 132 S C 2.171 176.713 174.600 -0.097 0.000 1.027 132 S CA 0.884 58.659 58.200 -0.708 0.000 0.991 132 S CB -1.432 61.121 63.200 -1.078 0.000 0.823 132 S HN 0.580 nan 8.310 nan 0.000 0.469 133 G N 0.825 109.452 108.800 -0.287 0.000 2.683 133 G HA2 0.111 4.071 3.960 0.001 0.000 0.213 133 G HA3 0.111 4.071 3.960 0.001 0.000 0.213 133 G C 1.392 176.202 174.900 -0.150 0.000 1.142 133 G CA 0.432 45.434 45.100 -0.164 0.000 0.793 133 G HN 0.566 nan 8.290 nan 0.000 0.534 134 K N -0.277 119.950 120.400 -0.289 0.000 2.099 134 K HA 0.223 4.543 4.320 0.001 0.000 0.203 134 K C 1.413 177.678 176.600 -0.559 0.000 1.047 134 K CA 0.638 56.616 56.287 -0.515 0.000 0.963 134 K CB -0.163 31.821 32.500 -0.861 0.000 0.759 134 K HN 0.165 nan 8.250 nan 0.000 0.451 135 F N -0.510 119.346 119.950 -0.156 0.000 2.749 135 F HA 0.281 4.809 4.527 0.001 0.000 0.300 135 F C -0.227 175.226 175.800 -0.579 0.000 1.103 135 F CA -0.345 57.429 58.000 -0.377 0.000 1.342 135 F CB 0.167 38.879 39.000 -0.480 0.000 1.098 135 F HN -0.121 nan 8.300 nan 0.000 0.586 136 Y N -1.366 119.078 120.300 0.240 0.000 2.633 136 Y HA 0.345 4.895 4.550 0.001 0.000 0.339 136 Y C 0.101 176.100 175.900 0.165 0.000 1.045 136 Y CA -2.247 55.986 58.100 0.222 0.000 1.098 136 Y CB 0.507 39.150 38.460 0.306 0.000 1.296 136 Y HN -0.318 nan 8.280 nan 0.000 0.494 137 N N 1.359 120.244 118.700 0.309 0.000 2.602 137 N HA 0.116 4.856 4.740 0.001 0.000 0.238 137 N C -1.692 173.933 175.510 0.192 0.000 1.084 137 N CA -0.117 53.051 53.050 0.196 0.000 0.952 137 N CB -0.299 38.271 38.487 0.138 0.000 1.244 137 N HN 0.503 nan 8.380 nan 0.000 0.512 138 F N 4.200 124.186 119.950 0.061 0.000 2.421 138 F HA 0.389 4.916 4.527 0.001 0.000 0.358 138 F C -0.458 175.315 175.800 -0.045 0.000 1.115 138 F CA -0.639 57.375 58.000 0.024 0.000 1.160 138 F CB 0.650 39.655 39.000 0.009 0.000 1.123 138 F HN 0.081 nan 8.300 nan 0.000 0.508 139 V N 6.074 125.840 119.914 -0.245 0.000 2.394 139 V HA 0.289 4.409 4.120 0.001 0.000 0.282 139 V C -0.320 175.653 176.094 -0.201 0.000 1.031 139 V CA -0.887 61.281 62.300 -0.220 0.000 0.881 139 V CB 1.460 33.006 31.823 -0.461 0.000 0.982 139 V HN 0.633 nan 8.190 nan 0.000 0.451 140 E N 3.781 123.971 120.200 -0.017 0.000 2.197 140 E HA 0.454 4.804 4.350 0.001 0.000 0.281 140 E C -1.317 175.278 176.600 -0.007 0.000 0.995 140 E CA -0.497 55.904 56.400 0.003 0.000 0.808 140 E CB 1.696 31.415 29.700 0.032 0.000 1.093 140 E HN 0.734 nan 8.360 nan 0.000 0.394 141 Y N 0.408 120.689 120.300 -0.031 0.000 2.453 141 Y HA 0.780 5.331 4.550 0.001 0.000 0.326 141 Y C 0.481 176.350 175.900 -0.052 0.000 1.186 141 Y CA -0.763 57.314 58.100 -0.037 0.000 1.200 141 Y CB 1.164 39.602 38.460 -0.036 0.000 1.247 141 Y HN 0.483 nan 8.280 nan 0.000 0.482 142 G N 0.774 109.595 108.800 0.034 0.000 3.392 142 G HA2 0.556 4.516 3.960 0.001 0.000 0.185 142 G HA3 0.556 4.516 3.960 0.001 0.000 0.185 142 G C -0.796 174.116 174.900 0.020 0.000 1.206 142 G CA -0.228 44.818 45.100 -0.091 0.000 0.776 142 G HN 1.137 nan 8.290 nan 0.000 0.697 143 V N -1.821 118.099 119.914 0.011 0.000 3.046 143 V HA 0.611 4.731 4.120 0.001 0.000 0.316 143 V C -0.675 175.546 176.094 0.212 0.000 1.104 143 V CA -1.003 61.345 62.300 0.081 0.000 1.006 143 V CB 1.855 33.737 31.823 0.098 0.000 1.058 143 V HN 0.606 nan 8.190 nan 0.000 0.440 144 D N 1.554 122.053 120.400 0.166 0.000 2.424 144 D HA 0.059 4.699 4.640 0.001 0.000 0.244 144 D C 1.159 177.571 176.300 0.188 0.000 1.134 144 D CA 0.205 54.296 54.000 0.152 0.000 0.881 144 D CB 1.639 42.479 40.800 0.066 0.000 1.191 144 D HN 0.878 nan 8.370 nan 0.000 0.445 145 K N 3.209 123.620 120.400 0.018 0.000 2.148 145 K HA -0.151 4.169 4.320 0.001 0.000 0.204 145 K C 0.635 177.183 176.600 -0.087 0.000 1.050 145 K CA 1.025 57.170 56.287 -0.236 0.000 0.942 145 K CB 0.216 32.215 32.500 -0.834 0.000 0.724 145 K HN 0.302 nan 8.250 nan 0.000 0.446 146 D N 1.299 121.665 120.400 -0.057 0.000 2.149 146 D HA -0.096 4.545 4.640 0.001 0.000 0.206 146 D C 2.090 178.398 176.300 0.013 0.000 0.967 146 D CA 2.127 56.111 54.000 -0.028 0.000 0.848 146 D CB -0.148 40.633 40.800 -0.032 0.000 0.998 146 D HN 0.524 nan 8.370 nan 0.000 0.474 147 T N -1.772 112.804 114.554 0.035 0.000 3.067 147 T HA 0.044 4.395 4.350 0.001 0.000 0.257 147 T C 0.725 175.472 174.700 0.079 0.000 1.105 147 T CA 0.241 62.372 62.100 0.050 0.000 1.104 147 T CB 0.039 68.939 68.868 0.054 0.000 0.925 147 T HN 0.153 nan 8.240 nan 0.000 0.498 148 E N 0.455 120.721 120.200 0.109 0.000 2.722 148 E HA -0.197 4.154 4.350 0.001 0.000 0.265 148 E C -0.081 176.634 176.600 0.192 0.000 1.081 148 E CA 0.356 56.846 56.400 0.150 0.000 0.781 148 E CB -1.045 28.726 29.700 0.119 0.000 1.372 148 E HN 0.646 nan 8.360 nan 0.000 0.423 149 R N -0.421 120.186 120.500 0.179 0.000 2.867 149 R HA 0.540 4.881 4.340 0.001 0.000 0.268 149 R C 0.047 176.412 176.300 0.110 0.000 1.014 149 R CA -1.144 55.105 56.100 0.248 0.000 0.946 149 R CB 1.298 31.725 30.300 0.211 0.000 1.208 149 R HN -0.037 nan 8.270 nan 0.000 0.477 150 I N 2.007 122.598 120.570 0.035 0.000 2.826 150 I HA -0.141 4.030 4.170 0.001 0.000 0.295 150 I C 0.357 176.315 176.117 -0.264 0.000 1.213 150 I CA 0.579 61.742 61.300 -0.229 0.000 1.436 150 I CB -0.010 37.701 38.000 -0.481 0.000 1.348 150 I HN 0.356 nan 8.210 nan 0.000 0.570 151 N N 6.525 125.072 118.700 -0.255 0.000 2.501 151 N HA 0.148 4.889 4.740 0.001 0.000 0.245 151 N C 0.094 175.439 175.510 -0.275 0.000 0.974 151 N CA -0.295 52.659 53.050 -0.159 0.000 0.941 151 N CB 0.636 39.089 38.487 -0.056 0.000 1.122 151 N HN 0.354 nan 8.380 nan 0.000 0.507 152 Y N 1.285 121.484 120.300 -0.169 0.000 2.439 152 Y HA -0.032 4.519 4.550 0.001 0.000 0.292 152 Y C 1.546 177.316 175.900 -0.215 0.000 1.130 152 Y CA 0.560 58.494 58.100 -0.277 0.000 1.254 152 Y CB 0.316 38.600 38.460 -0.294 0.000 1.000 152 Y HN 0.474 nan 8.280 nan 0.000 0.554 153 D N 0.175 120.569 120.400 -0.010 0.000 2.097 153 D HA -0.148 4.493 4.640 0.001 0.000 0.195 153 D C 1.876 178.142 176.300 -0.057 0.000 0.989 153 D CA 1.264 55.245 54.000 -0.032 0.000 0.827 153 D CB -0.074 40.715 40.800 -0.017 0.000 0.966 153 D HN 0.339 nan 8.370 nan 0.000 0.456 154 E N 0.453 120.612 120.200 -0.069 0.000 2.152 154 E HA -0.057 4.293 4.350 0.001 0.000 0.192 154 E C 2.465 179.009 176.600 -0.093 0.000 0.983 154 E CA 0.137 56.504 56.400 -0.055 0.000 0.818 154 E CB -0.224 29.460 29.700 -0.026 0.000 0.758 154 E HN 0.160 nan 8.360 nan 0.000 0.467 155 V N 1.522 121.311 119.914 -0.208 0.000 2.343 155 V HA -0.253 3.867 4.120 0.001 0.000 0.247 155 V C 2.624 178.608 176.094 -0.184 0.000 1.051 155 V CA 2.032 64.145 62.300 -0.313 0.000 1.036 155 V CB -0.534 30.910 31.823 -0.631 0.000 0.654 155 V HN 0.193 nan 8.190 nan 0.000 0.451 156 R N 0.529 120.940 120.500 -0.149 0.000 2.081 156 R HA -0.232 4.108 4.340 0.001 0.000 0.235 156 R C 2.403 178.677 176.300 -0.043 0.000 1.131 156 R CA 2.162 58.210 56.100 -0.087 0.000 0.960 156 R CB -0.298 29.957 30.300 -0.075 0.000 0.856 156 R HN 0.531 nan 8.270 nan 0.000 0.436 157 K N 0.509 120.889 120.400 -0.034 0.000 2.032 157 K HA -0.160 4.160 4.320 0.001 0.000 0.209 157 K C 2.084 178.699 176.600 0.025 0.000 1.048 157 K CA 1.754 58.036 56.287 -0.008 0.000 0.927 157 K CB -0.175 32.323 32.500 -0.004 0.000 0.712 157 K HN 0.232 nan 8.250 nan 0.000 0.441 158 L N 0.417 121.670 121.223 0.049 0.000 2.093 158 L HA -0.135 4.205 4.340 0.001 0.000 0.208 158 L C 2.646 179.611 176.870 0.159 0.000 1.085 158 L CA 1.102 56.036 54.840 0.156 0.000 0.755 158 L CB -0.512 41.627 42.059 0.133 0.000 0.904 158 L HN 0.336 nan 8.230 nan 0.000 0.435 159 A N 0.214 123.069 122.820 0.058 0.000 1.877 159 A HA -0.174 4.147 4.320 0.001 0.000 0.216 159 A C 2.242 179.854 177.584 0.047 0.000 1.186 159 A CA 1.482 53.549 52.037 0.049 0.000 0.620 159 A CB -0.720 18.285 19.000 0.009 0.000 0.822 159 A HN 0.346 nan 8.150 nan 0.000 0.443 160 L N -0.838 120.397 121.223 0.021 0.000 2.083 160 L HA -0.193 4.148 4.340 0.001 0.000 0.209 160 L C 2.656 179.517 176.870 -0.014 0.000 1.083 160 L CA 1.786 56.627 54.840 0.002 0.000 0.752 160 L CB -0.405 41.648 42.059 -0.009 0.000 0.899 160 L HN 0.642 nan 8.230 nan 0.000 0.433 161 E N -0.649 119.536 120.200 -0.025 0.000 2.072 161 E HA -0.215 4.136 4.350 0.001 0.000 0.191 161 E C 1.916 178.380 176.600 -0.226 0.000 0.985 161 E CA 1.135 57.448 56.400 -0.145 0.000 0.801 161 E CB 0.106 29.683 29.700 -0.205 0.000 0.750 161 E HN 0.565 nan 8.360 nan 0.000 0.452 162 H N -0.288 118.784 119.070 0.003 0.000 2.592 162 H HA 0.132 4.689 4.556 0.001 0.000 0.265 162 H C 0.016 175.347 175.328 0.004 0.000 0.955 162 H CA 0.370 56.421 56.048 0.006 0.000 1.175 162 H CB 0.685 30.450 29.762 0.004 0.000 1.433 162 H HN -0.018 nan 8.280 nan 0.000 0.537 163 K N 1.071 121.526 120.400 0.092 0.000 3.451 163 K HA -0.110 4.211 4.320 0.001 0.000 0.273 163 K C -2.640 173.993 176.600 0.055 0.000 0.944 163 K CA 0.055 56.375 56.287 0.055 0.000 0.734 163 K CB -1.542 30.979 32.500 0.034 0.000 1.437 163 K HN 0.468 nan 8.250 nan 0.000 0.454 164 P HA 0.098 nan 4.420 nan 0.000 0.275 164 P C 0.698 177.998 177.300 -0.002 0.000 1.228 164 P CA -0.282 62.823 63.100 0.009 0.000 0.786 164 P CB 0.807 32.493 31.700 -0.023 0.000 0.927 165 K N 0.884 121.273 120.400 -0.019 0.000 2.228 165 K HA 0.071 4.392 4.320 0.001 0.000 0.202 165 K C 0.653 177.222 176.600 -0.051 0.000 1.051 165 K CA 0.653 56.926 56.287 -0.023 0.000 0.960 165 K CB -0.368 32.118 32.500 -0.023 0.000 0.743 165 K HN 0.378 nan 8.250 nan 0.000 0.458 166 L N 0.534 121.694 121.223 -0.105 0.000 2.464 166 L HA 0.453 4.794 4.340 0.001 0.000 0.266 166 L C -1.387 175.407 176.870 -0.126 0.000 0.965 166 L CA -0.534 54.222 54.840 -0.141 0.000 0.833 166 L CB 1.692 43.569 42.059 -0.303 0.000 1.296 166 L HN -0.093 nan 8.230 nan 0.000 0.405 167 I N 5.027 125.566 120.570 -0.052 0.000 2.441 167 I HA 0.562 4.733 4.170 0.001 0.000 0.295 167 I C -0.816 175.293 176.117 -0.013 0.000 0.994 167 I CA -0.984 60.318 61.300 0.003 0.000 1.144 167 I CB 1.987 40.056 38.000 0.115 0.000 1.314 167 I HN 0.247 nan 8.210 nan 0.000 0.445 168 V N 5.173 125.083 119.914 -0.008 0.000 2.448 168 V HA 0.740 4.860 4.120 0.001 0.000 0.295 168 V C 0.150 176.218 176.094 -0.044 0.000 1.025 168 V CA -0.482 61.804 62.300 -0.023 0.000 0.859 168 V CB 1.482 33.317 31.823 0.021 0.000 0.988 168 V HN 0.852 nan 8.190 nan 0.000 0.431 169 A N 3.249 125.958 122.820 -0.185 0.000 2.354 169 A HA 1.020 5.341 4.320 0.001 0.000 0.321 169 A C 0.598 178.166 177.584 -0.026 0.000 1.125 169 A CA 0.134 51.981 52.037 -0.316 0.000 0.799 169 A CB 1.316 19.779 19.000 -0.895 0.000 1.293 169 A HN 2.114 nan 8.150 nan 0.000 0.452 170 G N -0.280 108.549 108.800 0.049 0.000 2.498 170 G HA2 0.321 4.281 3.960 0.001 0.000 0.245 170 G HA3 0.321 4.281 3.960 0.001 0.000 0.245 170 G C 0.840 175.792 174.900 0.087 0.000 1.204 170 G CA 1.924 47.100 45.100 0.127 0.000 0.933 170 G HN 2.675 nan 8.290 nan 0.000 0.574 171 A N -2.971 119.920 122.820 0.118 0.000 1.470 171 A HA -0.131 4.190 4.320 0.001 0.000 0.224 171 A C 1.723 179.418 177.584 0.184 0.000 0.453 171 A CA 2.428 54.533 52.037 0.113 0.000 1.102 171 A CB -2.082 16.956 19.000 0.064 0.000 1.462 171 A HN 2.562 nan 8.150 nan 0.000 0.719 172 S N 0.422 116.180 115.700 0.097 0.000 2.585 172 S HA 0.509 4.980 4.470 0.001 0.000 0.273 172 S C 0.652 175.235 174.600 -0.029 0.000 1.339 172 S CA 0.235 58.459 58.200 0.041 0.000 1.028 172 S CB 1.352 64.528 63.200 -0.040 0.000 0.906 172 S HN 1.902 nan 8.310 nan 0.000 0.528 173 A N 2.511 125.169 122.820 -0.270 0.000 3.048 173 A HA 0.247 4.568 4.320 0.001 0.000 0.264 173 A C -0.410 177.063 177.584 -0.186 0.000 1.796 173 A CA -0.172 51.500 52.037 -0.609 0.000 1.445 173 A CB -0.944 17.697 19.000 -0.598 0.000 1.074 173 A HN 0.664 nan 8.150 nan 0.000 0.621 174 Y N 1.963 122.147 120.300 -0.194 0.000 2.316 174 Y HA 0.316 4.866 4.550 0.001 0.000 0.331 174 Y C 1.320 177.163 175.900 -0.094 0.000 1.083 174 Y CA -0.495 57.547 58.100 -0.097 0.000 1.206 174 Y CB 1.303 39.752 38.460 -0.017 0.000 1.195 174 Y HN 0.460 nan 8.280 nan 0.000 0.497 175 S N 4.967 120.415 115.700 -0.420 0.000 2.575 175 S HA 0.357 4.827 4.470 0.001 0.000 0.215 175 S C 0.337 174.656 174.600 -0.470 0.000 0.966 175 S CA -0.314 57.649 58.200 -0.395 0.000 0.911 175 S CB -0.028 63.003 63.200 -0.281 0.000 0.780 175 S HN 0.535 nan 8.310 nan 0.000 0.514 176 R N 0.418 120.395 120.500 -0.871 0.000 2.919 176 R HA 0.477 4.817 4.340 0.001 0.000 0.260 176 R C -0.340 175.830 176.300 -0.218 0.000 1.067 176 R CA -0.630 55.148 56.100 -0.537 0.000 1.003 176 R CB 0.412 30.384 30.300 -0.546 0.000 1.192 176 R HN 0.197 nan 8.270 nan 0.000 0.488 177 T N 1.086 115.622 114.554 -0.030 0.000 2.940 177 T HA 0.298 4.648 4.350 0.001 0.000 0.309 177 T C 0.315 175.139 174.700 0.208 0.000 1.056 177 T CA 0.029 62.162 62.100 0.056 0.000 1.137 177 T CB 0.031 68.823 68.868 -0.126 0.000 0.976 177 T HN 0.247 nan 8.240 nan 0.000 0.547 178 I N 4.122 124.809 120.570 0.195 0.000 2.378 178 I HA 0.272 4.443 4.170 0.001 0.000 0.291 178 I C 0.048 175.985 176.117 -0.301 0.000 0.992 178 I CA -0.795 60.544 61.300 0.066 0.000 1.154 178 I CB 1.644 39.611 38.000 -0.055 0.000 1.315 178 I HN 0.513 nan 8.210 nan 0.000 0.448 179 D N 6.201 126.590 120.400 -0.018 0.000 2.441 179 D HA 0.165 4.806 4.640 0.001 0.000 0.221 179 D C 0.521 176.801 176.300 -0.033 0.000 1.156 179 D CA -0.165 53.740 54.000 -0.159 0.000 0.896 179 D CB 0.591 41.193 40.800 -0.331 0.000 1.028 179 D HN 0.271 nan 8.370 nan 0.000 0.509 180 F N 2.468 122.525 119.950 0.178 0.000 2.456 180 F HA 0.040 4.567 4.527 0.001 0.000 0.298 180 F C 2.415 178.082 175.800 -0.223 0.000 1.104 180 F CA 0.419 58.513 58.000 0.157 0.000 1.435 180 F CB -0.190 38.944 39.000 0.224 0.000 1.078 180 F HN 0.334 nan 8.300 nan 0.000 0.546 181 K N 1.078 121.212 120.400 -0.443 0.000 2.026 181 K HA -0.182 4.139 4.320 0.001 0.000 0.208 181 K C 1.979 178.354 176.600 -0.376 0.000 1.048 181 K CA 1.469 57.235 56.287 -0.869 0.000 0.929 181 K CB -0.048 32.066 32.500 -0.644 0.000 0.713 181 K HN 0.124 nan 8.250 nan 0.000 0.439 182 K N -0.356 119.870 120.400 -0.290 0.000 2.057 182 K HA -0.127 4.194 4.320 0.001 0.000 0.207 182 K C 2.015 178.511 176.600 -0.174 0.000 1.049 182 K CA 1.629 57.736 56.287 -0.301 0.000 0.931 182 K CB -0.214 31.915 32.500 -0.620 0.000 0.714 182 K HN 0.077 nan 8.250 nan 0.000 0.440 183 F N 1.669 121.613 119.950 -0.010 0.000 2.134 183 F HA -0.219 4.308 4.527 0.001 0.000 0.299 183 F C 2.447 178.258 175.800 0.018 0.000 1.097 183 F CA 1.397 59.428 58.000 0.053 0.000 1.264 183 F CB -0.271 38.822 39.000 0.154 0.000 1.001 183 F HN -0.087 nan 8.300 nan 0.000 0.479 184 K N 0.890 121.393 120.400 0.171 0.000 2.057 184 K HA -0.190 4.131 4.320 0.001 0.000 0.207 184 K C 1.747 178.375 176.600 0.046 0.000 1.049 184 K CA 1.735 58.084 56.287 0.103 0.000 0.931 184 K CB -0.383 32.166 32.500 0.081 0.000 0.714 184 K HN 0.310 nan 8.250 nan 0.000 0.440 185 E N -0.142 120.045 120.200 -0.022 0.000 2.110 185 E HA -0.139 4.211 4.350 0.001 0.000 0.193 185 E C 2.023 178.612 176.600 -0.018 0.000 0.988 185 E CA 1.490 57.872 56.400 -0.030 0.000 0.804 185 E CB -0.143 29.513 29.700 -0.074 0.000 0.745 185 E HN 0.333 nan 8.360 nan 0.000 0.458 186 I N 0.996 121.552 120.570 -0.024 0.000 2.202 186 I HA -0.245 3.925 4.170 0.001 0.000 0.242 186 I C 2.585 178.714 176.117 0.020 0.000 1.091 186 I CA 0.849 62.136 61.300 -0.022 0.000 1.368 186 I CB -0.390 37.570 38.000 -0.068 0.000 1.058 186 I HN 0.087 nan 8.210 nan 0.000 0.410 187 A N 0.868 123.725 122.820 0.062 0.000 1.892 187 A HA -0.279 4.041 4.320 0.001 0.000 0.218 187 A C 1.957 179.569 177.584 0.047 0.000 1.188 187 A CA 2.341 54.419 52.037 0.068 0.000 0.631 187 A CB -0.746 18.312 19.000 0.097 0.000 0.822 187 A HN 0.364 nan 8.150 nan 0.000 0.447 188 D N -0.771 119.656 120.400 0.045 0.000 2.123 188 D HA -0.173 4.467 4.640 0.001 0.000 0.196 188 D C 1.866 178.180 176.300 0.023 0.000 0.992 188 D CA 1.514 55.536 54.000 0.036 0.000 0.833 188 D CB -0.443 40.379 40.800 0.036 0.000 0.954 188 D HN 0.732 nan 8.370 nan 0.000 0.455 189 E N 0.248 120.456 120.200 0.014 0.000 2.085 189 E HA -0.158 4.193 4.350 0.001 0.000 0.194 189 E C 1.660 178.265 176.600 0.010 0.000 0.994 189 E CA 1.243 57.647 56.400 0.006 0.000 0.801 189 E CB 0.241 29.938 29.700 -0.005 0.000 0.743 189 E HN 0.235 nan 8.360 nan 0.000 0.453 190 V N -1.338 118.585 119.914 0.015 0.000 3.444 190 V HA 0.198 4.318 4.120 0.001 0.000 0.308 190 V C 0.281 176.388 176.094 0.022 0.000 1.371 190 V CA 0.435 62.745 62.300 0.017 0.000 1.141 190 V CB -0.436 31.398 31.823 0.019 0.000 1.037 190 V HN 0.328 nan 8.190 nan 0.000 0.433 191 N N 0.580 119.295 118.700 0.025 0.000 2.721 191 N HA -0.193 4.547 4.740 0.001 0.000 0.249 191 N C -0.078 175.452 175.510 0.034 0.000 1.072 191 N CA 0.942 54.010 53.050 0.030 0.000 0.710 191 N CB -1.245 37.257 38.487 0.026 0.000 0.993 191 N HN 1.162 nan 8.380 nan 0.000 0.547 192 A N 0.168 123.009 122.820 0.035 0.000 2.306 192 A HA 0.589 4.909 4.320 0.001 0.000 0.330 192 A C 0.320 177.930 177.584 0.045 0.000 1.146 192 A CA -0.621 51.435 52.037 0.033 0.000 0.827 192 A CB 0.815 19.830 19.000 0.025 0.000 1.178 192 A HN 0.304 nan 8.150 nan 0.000 0.490 193 K N 0.080 120.506 120.400 0.044 0.000 2.202 193 K HA 0.354 4.674 4.320 0.001 0.000 0.264 193 K C -0.990 175.642 176.600 0.055 0.000 1.010 193 K CA -0.290 56.032 56.287 0.060 0.000 0.940 193 K CB 0.824 33.385 32.500 0.102 0.000 0.983 193 K HN 0.470 nan 8.250 nan 0.000 0.475 194 L N 3.550 124.811 121.223 0.062 0.000 2.313 194 L HA 0.437 4.777 4.340 0.001 0.000 0.283 194 L C -0.875 176.044 176.870 0.082 0.000 1.013 194 L CA -0.166 54.715 54.840 0.068 0.000 0.816 194 L CB 1.404 43.520 42.059 0.095 0.000 1.236 194 L HN 0.668 nan 8.230 nan 0.000 0.419 195 M N 5.487 125.120 119.600 0.056 0.000 2.383 195 M HA 0.677 5.158 4.480 0.001 0.000 0.325 195 M C -1.794 174.495 176.300 -0.020 0.000 1.092 195 M CA -0.650 54.688 55.300 0.064 0.000 0.961 195 M CB 1.831 34.433 32.600 0.004 0.000 1.672 195 M HN 0.404 nan 8.290 nan 0.000 0.438 196 V N 3.606 123.484 119.914 -0.061 0.000 2.487 196 V HA 0.318 4.439 4.120 0.001 0.000 0.298 196 V C -0.881 175.166 176.094 -0.079 0.000 1.028 196 V CA -0.675 61.555 62.300 -0.117 0.000 0.860 196 V CB 1.733 33.346 31.823 -0.350 0.000 0.991 196 V HN 0.801 nan 8.190 nan 0.000 0.427 197 D N 5.574 125.961 120.400 -0.022 0.000 2.396 197 D HA 0.300 4.941 4.640 0.001 0.000 0.225 197 D C 0.609 176.900 176.300 -0.016 0.000 1.121 197 D CA -0.470 53.522 54.000 -0.014 0.000 0.853 197 D CB 1.328 42.146 40.800 0.030 0.000 1.043 197 D HN 0.602 nan 8.370 nan 0.000 0.500 198 M N 2.142 121.695 119.600 -0.078 0.000 2.549 198 M HA 0.426 4.906 4.480 0.001 0.000 0.273 198 M C 1.262 177.515 176.300 -0.078 0.000 1.213 198 M CA -0.534 54.723 55.300 -0.070 0.000 0.976 198 M CB 0.910 33.420 32.600 -0.150 0.000 1.457 198 M HN 0.159 nan 8.290 nan 0.000 0.485 199 A N 1.120 123.871 122.820 -0.115 0.000 1.903 199 A HA -0.212 4.109 4.320 0.001 0.000 0.219 199 A C 1.980 179.433 177.584 -0.218 0.000 1.191 199 A CA 1.998 53.907 52.037 -0.213 0.000 0.638 199 A CB -1.177 17.635 19.000 -0.314 0.000 0.823 199 A HN 0.730 nan 8.150 nan 0.000 0.451 200 H N -0.327 118.744 119.070 0.001 0.000 2.389 200 H HA -0.032 4.525 4.556 0.001 0.000 0.299 200 H C 1.990 177.329 175.328 0.020 0.000 1.081 200 H CA 1.710 57.796 56.048 0.063 0.000 1.345 200 H CB -0.202 29.655 29.762 0.158 0.000 1.393 200 H HN 0.761 nan 8.280 nan 0.000 0.520 201 I N -2.337 118.306 120.570 0.121 0.000 3.956 201 I HA 0.355 4.526 4.170 0.001 0.000 0.333 201 I C 2.271 178.406 176.117 0.031 0.000 1.302 201 I CA 0.267 61.591 61.300 0.039 0.000 1.122 201 I CB 0.055 38.021 38.000 -0.057 0.000 1.013 201 I HN -0.088 nan 8.210 nan 0.000 0.405 202 A N 2.244 125.084 122.820 0.033 0.000 1.940 202 A HA -0.058 4.262 4.320 0.001 0.000 0.219 202 A C 2.347 180.108 177.584 0.294 0.000 1.176 202 A CA 1.949 54.051 52.037 0.108 0.000 0.631 202 A CB -1.410 17.608 19.000 0.030 0.000 0.814 202 A HN 0.539 nan 8.150 nan 0.000 0.446 203 G N -0.279 108.662 108.800 0.236 0.000 2.408 203 G HA2 -0.120 3.840 3.960 0.001 0.000 0.217 203 G HA3 -0.120 3.840 3.960 0.001 0.000 0.217 203 G C 1.512 176.558 174.900 0.243 0.000 1.150 203 G CA 0.954 46.266 45.100 0.354 0.000 0.776 203 G HN 0.450 nan 8.290 nan 0.000 0.542 204 L N 0.254 121.543 121.223 0.111 0.000 2.093 204 L HA -0.065 4.275 4.340 0.001 0.000 0.208 204 L C 2.945 179.935 176.870 0.200 0.000 1.085 204 L CA 0.402 55.304 54.840 0.105 0.000 0.755 204 L CB -0.596 41.525 42.059 0.104 0.000 0.904 204 L HN 0.076 nan 8.230 nan 0.000 0.435 205 V N 0.397 120.464 119.914 0.255 0.000 2.295 205 V HA -0.279 3.841 4.120 0.001 0.000 0.246 205 V C 2.817 179.087 176.094 0.293 0.000 1.049 205 V CA 1.835 64.326 62.300 0.318 0.000 1.024 205 V CB -0.848 31.181 31.823 0.343 0.000 0.648 205 V HN 0.477 nan 8.190 nan 0.000 0.447 206 A N -0.123 122.880 122.820 0.306 0.000 1.978 206 A HA -0.101 4.220 4.320 0.001 0.000 0.220 206 A C 2.216 179.872 177.584 0.119 0.000 1.170 206 A CA 2.014 54.077 52.037 0.044 0.000 0.636 206 A CB -0.568 18.402 19.000 -0.050 0.000 0.810 206 A HN 0.615 nan 8.150 nan 0.000 0.448 207 A N -2.034 120.906 122.820 0.200 0.000 2.251 207 A HA 0.422 4.742 4.320 0.001 0.000 0.209 207 A C 1.768 179.411 177.584 0.099 0.000 1.187 207 A CA 1.145 53.276 52.037 0.156 0.000 0.823 207 A CB -0.841 18.208 19.000 0.082 0.000 0.846 207 A HN 1.890 nan 8.150 nan 0.000 0.486 208 G N -0.930 107.937 108.800 0.111 0.000 2.143 208 G HA2 -0.236 3.725 3.960 0.001 0.000 0.248 208 G HA3 -0.236 3.725 3.960 0.001 0.000 0.248 208 G C 0.536 175.495 174.900 0.097 0.000 0.991 208 G CA 0.479 45.639 45.100 0.101 0.000 0.689 208 G HN 0.536 nan 8.290 nan 0.000 0.522 209 L N -0.118 121.171 121.223 0.110 0.000 2.607 209 L HA 0.369 4.710 4.340 0.001 0.000 0.228 209 L C 0.851 177.810 176.870 0.148 0.000 1.123 209 L CA -0.132 54.762 54.840 0.090 0.000 0.890 209 L CB 0.166 42.254 42.059 0.049 0.000 1.103 209 L HN 0.402 nan 8.230 nan 0.000 0.468 210 H N 0.244 119.378 119.070 0.108 0.000 2.974 210 H HA 0.349 4.906 4.556 0.001 0.000 0.366 210 H C -2.712 172.729 175.328 0.189 0.000 1.155 210 H CA -1.677 54.455 56.048 0.141 0.000 1.186 210 H CB 2.781 32.649 29.762 0.177 0.000 1.799 210 H HN -0.242 nan 8.280 nan 0.000 0.541 211 P HA -0.055 nan 4.420 nan 0.000 0.265 211 P C -0.216 177.439 177.300 0.592 0.000 1.187 211 P CA 0.153 63.458 63.100 0.342 0.000 0.766 211 P CB 0.512 32.364 31.700 0.254 0.000 0.820 212 N N 3.787 122.727 118.700 0.400 0.000 2.408 212 N HA 0.099 4.840 4.740 0.001 0.000 0.257 212 N C -1.534 174.090 175.510 0.189 0.000 1.064 212 N CA -2.269 50.952 53.050 0.284 0.000 0.952 212 N CB 0.463 39.068 38.487 0.195 0.000 1.093 212 N HN 0.219 nan 8.380 nan 0.000 0.490 213 P HA -0.069 nan 4.420 nan 0.000 0.233 213 P C 1.257 178.442 177.300 -0.192 0.000 1.167 213 P CA 0.393 63.190 63.100 -0.504 0.000 0.770 213 P CB 0.543 31.502 31.700 -1.235 0.000 0.837 214 V N 2.146 121.988 119.914 -0.120 0.000 2.392 214 V HA -0.247 3.873 4.120 0.001 0.000 0.249 214 V C 2.743 178.780 176.094 -0.095 0.000 1.059 214 V CA 2.406 64.650 62.300 -0.093 0.000 1.051 214 V CB -1.390 30.408 31.823 -0.041 0.000 0.658 214 V HN 0.307 nan 8.190 nan 0.000 0.455 215 E N -0.835 119.284 120.200 -0.135 0.000 2.153 215 E HA -0.241 4.110 4.350 0.001 0.000 0.194 215 E C 1.874 178.256 176.600 -0.364 0.000 0.988 215 E CA 1.842 58.066 56.400 -0.294 0.000 0.811 215 E CB -0.366 29.070 29.700 -0.440 0.000 0.746 215 E HN 0.699 nan 8.360 nan 0.000 0.466 216 Y N 0.939 121.246 120.300 0.012 0.000 2.524 216 Y HA 0.398 4.949 4.550 0.001 0.000 0.270 216 Y C 1.259 177.157 175.900 -0.005 0.000 1.094 216 Y CA 0.017 58.135 58.100 0.031 0.000 1.276 216 Y CB 0.231 38.754 38.460 0.105 0.000 1.130 216 Y HN 0.067 nan 8.280 nan 0.000 0.536 217 A N 0.529 123.394 122.820 0.074 0.000 2.316 217 A HA 0.173 4.494 4.320 0.001 0.000 0.284 217 A C 0.786 178.324 177.584 -0.076 0.000 1.115 217 A CA -0.295 51.741 52.037 -0.002 0.000 0.812 217 A CB 0.273 19.227 19.000 -0.076 0.000 1.064 217 A HN 0.314 nan 8.150 nan 0.000 0.489 218 D N 0.333 120.641 120.400 -0.153 0.000 2.117 218 D HA -0.015 4.626 4.640 0.001 0.000 0.198 218 D C -0.464 175.379 176.300 -0.762 0.000 0.982 218 D CA 1.799 55.530 54.000 -0.449 0.000 0.828 218 D CB -0.015 40.374 40.800 -0.685 0.000 0.967 218 D HN 0.516 nan 8.370 nan 0.000 0.464 219 F N -0.251 119.635 119.950 -0.106 0.000 2.569 219 F HA 0.375 4.903 4.527 0.001 0.000 0.312 219 F C -0.375 175.353 175.800 -0.120 0.000 1.109 219 F CA -1.095 56.836 58.000 -0.114 0.000 0.919 219 F CB 2.086 40.988 39.000 -0.163 0.000 1.211 219 F HN -0.439 nan 8.300 nan 0.000 0.446 220 V N 1.728 121.669 119.914 0.046 0.000 2.487 220 V HA 0.637 4.757 4.120 0.001 0.000 0.298 220 V C -0.210 175.848 176.094 -0.059 0.000 1.028 220 V CA -0.692 61.563 62.300 -0.074 0.000 0.860 220 V CB 1.919 33.629 31.823 -0.188 0.000 0.991 220 V HN 0.898 nan 8.190 nan 0.000 0.427 221 T N 0.821 115.341 114.554 -0.057 0.000 2.945 221 T HA 0.832 5.182 4.350 0.001 0.000 0.286 221 T C -0.337 174.306 174.700 -0.095 0.000 1.025 221 T CA -0.646 61.426 62.100 -0.047 0.000 1.039 221 T CB 2.123 70.993 68.868 0.004 0.000 1.068 221 T HN 0.732 nan 8.240 nan 0.000 0.497 222 T N 0.534 115.039 114.554 -0.082 0.000 2.830 222 T HA 0.596 4.946 4.350 0.001 0.000 0.322 222 T C -0.567 174.102 174.700 -0.050 0.000 1.501 222 T CA -0.391 61.648 62.100 -0.102 0.000 1.036 222 T CB 1.410 70.176 68.868 -0.170 0.000 1.379 222 T HN 1.187 nan 8.240 nan 0.000 0.493 223 T N 0.007 114.506 114.554 -0.093 0.000 2.874 223 T HA 0.446 4.796 4.350 0.001 0.000 0.281 223 T C 1.458 176.166 174.700 0.012 0.000 0.994 223 T CA 0.187 62.248 62.100 -0.064 0.000 1.015 223 T CB 1.002 69.637 68.868 -0.389 0.000 1.028 223 T HN 0.753 nan 8.240 nan 0.000 0.523 224 T N -2.388 112.261 114.554 0.158 0.000 3.037 224 T HA 0.079 4.429 4.350 0.001 0.000 0.251 224 T C 0.991 175.821 174.700 0.216 0.000 1.079 224 T CA 0.016 62.254 62.100 0.229 0.000 1.067 224 T CB -0.503 68.497 68.868 0.220 0.000 0.948 224 T HN 0.905 nan 8.240 nan 0.000 0.496 225 H N 1.090 120.202 119.070 0.069 0.000 2.490 225 H HA 0.653 5.209 4.556 0.001 0.000 0.354 225 H C 0.410 175.771 175.328 0.055 0.000 1.365 225 H CA -0.547 55.536 56.048 0.059 0.000 1.413 225 H CB 0.787 30.569 29.762 0.033 0.000 1.631 225 H HN 0.170 nan 8.280 nan 0.000 0.607 226 K N -1.883 118.532 120.400 0.024 0.000 7.704 226 K HA -0.218 4.103 4.320 0.001 0.000 0.205 226 K C 1.525 178.144 176.600 0.031 0.000 1.596 226 K CA 1.052 57.320 56.287 -0.032 0.000 0.900 226 K CB -1.874 30.523 32.500 -0.173 0.000 0.485 226 K HN 0.775 nan 8.250 nan 0.000 0.436 227 T N 0.291 114.832 114.554 -0.021 0.000 2.881 227 T HA -0.102 4.249 4.350 0.001 0.000 0.270 227 T C 1.685 176.525 174.700 0.232 0.000 1.068 227 T CA 1.655 63.756 62.100 0.003 0.000 1.131 227 T CB -0.080 68.671 68.868 -0.196 0.000 0.871 227 T HN 0.304 nan 8.240 nan 0.000 0.479 228 L N 1.045 122.410 121.223 0.237 0.000 2.376 228 L HA 0.341 4.682 4.340 0.001 0.000 0.219 228 L C 1.674 178.751 176.870 0.344 0.000 1.133 228 L CA 0.974 56.030 54.840 0.359 0.000 0.816 228 L CB -1.192 41.046 42.059 0.297 0.000 0.933 228 L HN 0.436 nan 8.230 nan 0.000 0.449 229 R N -1.280 119.383 120.500 0.270 0.000 3.651 229 R HA -0.159 4.182 4.340 0.001 0.000 0.292 229 R C 0.594 176.997 176.300 0.170 0.000 1.161 229 R CA 0.432 56.669 56.100 0.228 0.000 0.787 229 R CB -1.737 28.734 30.300 0.285 0.000 1.249 229 R HN 0.563 nan 8.270 nan 0.000 0.476 230 G N 0.023 108.920 108.800 0.162 0.000 2.671 230 G HA2 0.665 4.626 3.960 0.001 0.000 0.275 230 G HA3 0.665 4.626 3.960 0.001 0.000 0.275 230 G C -2.577 172.384 174.900 0.101 0.000 1.368 230 G CA -0.924 44.233 45.100 0.095 0.000 1.044 230 G HN 0.100 nan 8.290 nan 0.000 0.543 231 P HA 0.202 nan 4.420 nan 0.000 0.274 231 P C -0.580 176.736 177.300 0.026 0.000 1.246 231 P CA -0.375 62.730 63.100 0.008 0.000 0.795 231 P CB 0.812 32.481 31.700 -0.052 0.000 1.006 232 R N 0.660 121.097 120.500 -0.106 0.000 2.401 232 R HA 0.561 4.901 4.340 0.001 0.000 0.299 232 R C 0.837 177.095 176.300 -0.071 0.000 1.064 232 R CA 0.245 56.153 56.100 -0.321 0.000 1.000 232 R CB -0.237 29.746 30.300 -0.527 0.000 0.973 232 R HN 0.804 nan 8.270 nan 0.000 0.438 233 G N 0.660 109.530 108.800 0.116 0.000 2.315 233 G HA2 0.414 4.375 3.960 0.001 0.000 0.294 233 G HA3 0.414 4.375 3.960 0.001 0.000 0.294 233 G C -1.346 173.658 174.900 0.173 0.000 1.300 233 G CA -0.410 44.761 45.100 0.118 0.000 0.843 233 G HN 0.698 nan 8.290 nan 0.000 0.527 234 G N -1.354 107.518 108.800 0.120 0.000 2.644 234 G HA2 0.815 4.775 3.960 0.001 0.000 0.307 234 G HA3 0.815 4.775 3.960 0.001 0.000 0.307 234 G C -0.809 174.145 174.900 0.091 0.000 1.250 234 G CA -0.483 44.675 45.100 0.097 0.000 0.996 234 G HN 1.168 nan 8.290 nan 0.000 0.489 235 M N 0.271 119.911 119.600 0.066 0.000 2.365 235 M HA 0.540 5.021 4.480 0.001 0.000 0.288 235 M C -2.063 174.246 176.300 0.016 0.000 1.152 235 M CA -0.572 54.765 55.300 0.062 0.000 0.948 235 M CB 2.014 34.678 32.600 0.107 0.000 1.729 235 M HN 0.390 nan 8.290 nan 0.000 0.487 236 I N 5.433 126.017 120.570 0.022 0.000 2.404 236 I HA 0.478 4.649 4.170 0.001 0.000 0.293 236 I C -1.170 174.948 176.117 0.002 0.000 0.992 236 I CA -0.761 60.554 61.300 0.025 0.000 1.149 236 I CB 1.763 39.806 38.000 0.073 0.000 1.315 236 I HN 0.606 nan 8.210 nan 0.000 0.446 237 L N 6.571 127.787 121.223 -0.012 0.000 2.346 237 L HA 0.784 5.125 4.340 0.001 0.000 0.276 237 L C -0.483 176.421 176.870 0.056 0.000 1.006 237 L CA -0.614 54.215 54.840 -0.017 0.000 0.817 237 L CB 1.734 43.738 42.059 -0.092 0.000 1.272 237 L HN 0.758 nan 8.230 nan 0.000 0.421 238 C N -0.405 118.953 119.300 0.098 0.000 3.321 238 C HA 0.551 5.011 4.460 0.001 0.000 0.329 238 C C -0.592 174.455 174.990 0.096 0.000 1.394 238 C CA -1.343 57.738 59.018 0.105 0.000 1.291 238 C CB 1.872 29.756 27.740 0.241 0.000 1.606 238 C HN 0.732 nan 8.230 nan 0.000 0.463 239 K N 1.012 121.447 120.400 0.058 0.000 2.380 239 K HA 0.077 4.398 4.320 0.001 0.000 0.267 239 K C 1.024 177.614 176.600 -0.018 0.000 0.990 239 K CA 0.310 56.601 56.287 0.007 0.000 0.946 239 K CB 0.726 33.200 32.500 -0.043 0.000 0.937 239 K HN 0.918 nan 8.250 nan 0.000 0.491 240 E N 2.194 122.347 120.200 -0.078 0.000 2.160 240 E HA -0.190 4.161 4.350 0.001 0.000 0.195 240 E C 1.041 177.518 176.600 -0.204 0.000 0.991 240 E CA 1.528 57.866 56.400 -0.103 0.000 0.810 240 E CB 0.105 29.751 29.700 -0.090 0.000 0.742 240 E HN 0.523 nan 8.360 nan 0.000 0.466 241 E N -1.096 118.895 120.200 -0.348 0.000 2.209 241 E HA -0.189 4.161 4.350 0.001 0.000 0.196 241 E C 1.095 177.408 176.600 -0.480 0.000 0.993 241 E CA 1.234 57.337 56.400 -0.495 0.000 0.819 241 E CB -0.274 28.958 29.700 -0.779 0.000 0.745 241 E HN 0.464 nan 8.360 nan 0.000 0.477 242 Y N 0.089 120.341 120.300 -0.079 0.000 2.457 242 Y HA 0.120 4.671 4.550 0.001 0.000 0.263 242 Y C 1.791 177.654 175.900 -0.062 0.000 1.164 242 Y CA 0.003 58.098 58.100 -0.008 0.000 1.274 242 Y CB -0.047 38.471 38.460 0.096 0.000 1.097 242 Y HN -0.080 nan 8.280 nan 0.000 0.523 243 K N 2.015 122.338 120.400 -0.128 0.000 2.020 243 K HA -0.273 4.047 4.320 0.001 0.000 0.212 243 K C 1.901 178.319 176.600 -0.304 0.000 1.050 243 K CA 2.215 58.208 56.287 -0.490 0.000 0.929 243 K CB -0.393 31.616 32.500 -0.817 0.000 0.714 243 K HN 0.233 nan 8.250 nan 0.000 0.443 244 K N -0.025 120.269 120.400 -0.176 0.000 2.057 244 K HA -0.145 4.175 4.320 0.001 0.000 0.207 244 K C 1.597 178.180 176.600 -0.028 0.000 1.049 244 K CA 1.935 58.162 56.287 -0.100 0.000 0.931 244 K CB -0.189 32.271 32.500 -0.066 0.000 0.714 244 K HN 0.256 nan 8.250 nan 0.000 0.440 245 D N 0.636 121.050 120.400 0.025 0.000 2.117 245 D HA -0.121 4.519 4.640 0.001 0.000 0.198 245 D C 1.946 178.288 176.300 0.069 0.000 0.982 245 D CA 0.776 54.813 54.000 0.063 0.000 0.828 245 D CB 0.021 40.890 40.800 0.116 0.000 0.967 245 D HN 0.186 nan 8.370 nan 0.000 0.464 246 I N 1.592 122.221 120.570 0.099 0.000 2.179 246 I HA -0.213 3.958 4.170 0.001 0.000 0.242 246 I C 1.749 177.924 176.117 0.096 0.000 1.088 246 I CA 1.322 62.688 61.300 0.111 0.000 1.357 246 I CB -0.769 37.346 38.000 0.192 0.000 1.051 246 I HN -0.072 nan 8.210 nan 0.000 0.409 247 D N 1.013 121.438 120.400 0.043 0.000 2.117 247 D HA -0.194 4.447 4.640 0.001 0.000 0.197 247 D C 2.126 178.545 176.300 0.199 0.000 0.987 247 D CA 1.311 55.321 54.000 0.016 0.000 0.829 247 D CB -0.169 40.430 40.800 -0.334 0.000 0.961 247 D HN 0.501 nan 8.370 nan 0.000 0.460 248 K N 0.015 120.480 120.400 0.108 0.000 2.296 248 K HA 0.027 4.347 4.320 0.001 0.000 0.200 248 K C 1.644 178.265 176.600 0.034 0.000 1.048 248 K CA 0.963 57.300 56.287 0.083 0.000 0.966 248 K CB -0.133 32.382 32.500 0.024 0.000 0.754 248 K HN -0.116 nan 8.250 nan 0.000 0.466 249 T N 1.768 116.350 114.554 0.047 0.000 2.812 249 T HA 0.000 4.351 4.350 0.001 0.000 0.264 249 T C 1.818 176.539 174.700 0.035 0.000 1.042 249 T CA 0.764 62.875 62.100 0.020 0.000 1.140 249 T CB -0.009 68.868 68.868 0.015 0.000 0.870 249 T HN 0.100 nan 8.240 nan 0.000 0.445 250 I N -0.144 120.486 120.570 0.100 0.000 2.202 250 I HA 0.098 4.269 4.170 0.001 0.000 0.242 250 I C 0.610 176.830 176.117 0.171 0.000 1.091 250 I CA 1.089 62.460 61.300 0.118 0.000 1.368 250 I CB -0.430 37.681 38.000 0.185 0.000 1.058 250 I HN 0.215 nan 8.210 nan 0.000 0.410 251 F N 3.025 123.031 119.950 0.095 0.000 2.557 251 F HA 0.462 4.989 4.527 0.000 0.000 0.316 251 F C -2.327 173.516 175.800 0.071 0.000 1.141 251 F CA -2.240 55.774 58.000 0.022 0.000 0.922 251 F CB 1.959 40.886 39.000 -0.122 0.000 1.194 251 F HN -0.232 nan 8.300 nan 0.000 0.443 252 P HA 0.204 nan 4.420 nan 0.000 0.261 252 P C 1.090 178.233 177.300 -0.262 0.000 1.352 252 P CA 0.434 63.057 63.100 -0.796 0.000 0.891 252 P CB 0.493 31.680 31.700 -0.854 0.000 1.383 253 G N 2.366 111.071 108.800 -0.159 0.000 2.480 253 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 253 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 253 G C 1.299 176.164 174.900 -0.058 0.000 1.200 253 G CA 1.254 46.302 45.100 -0.087 0.000 0.782 253 G HN 0.467 nan 8.290 nan 0.000 0.554 254 I N -3.909 116.642 120.570 -0.032 0.000 4.439 254 I HA 0.442 4.612 4.170 0.001 0.000 0.331 254 I C 0.293 176.416 176.117 0.011 0.000 1.345 254 I CA -0.267 61.018 61.300 -0.025 0.000 1.193 254 I CB 0.542 38.507 38.000 -0.057 0.000 1.221 254 I HN 0.050 nan 8.210 nan 0.000 0.429 255 Q N 0.949 120.774 119.800 0.042 0.000 2.496 255 Q HA 0.647 4.988 4.340 0.001 0.000 0.286 255 Q C -0.061 176.075 176.000 0.226 0.000 1.103 255 Q CA -0.450 55.405 55.803 0.088 0.000 0.813 255 Q CB 2.625 31.317 28.738 -0.075 0.000 1.444 255 Q HN 0.247 nan 8.270 nan 0.000 0.443 256 G N -0.310 108.633 108.800 0.239 0.000 3.345 256 G HA2 0.482 4.442 3.960 0.001 0.000 0.202 256 G HA3 0.482 4.442 3.960 0.001 0.000 0.202 256 G C -0.137 174.785 174.900 0.037 0.000 1.740 256 G CA -0.042 45.228 45.100 0.284 0.000 0.806 256 G HN 0.576 nan 8.290 nan 0.000 0.718 257 G N 1.278 110.052 108.800 -0.043 0.000 2.483 257 G HA2 0.519 4.480 3.960 0.001 0.000 0.248 257 G HA3 0.519 4.480 3.960 0.001 0.000 0.248 257 G C -2.217 172.643 174.900 -0.067 0.000 1.248 257 G CA -0.472 44.487 45.100 -0.234 0.000 0.838 257 G HN 0.406 nan 8.290 nan 0.000 0.566 258 P HA 0.242 nan 4.420 nan 0.000 0.278 258 P C -0.294 177.038 177.300 0.054 0.000 1.258 258 P CA -0.594 62.498 63.100 -0.013 0.000 0.811 258 P CB 1.391 33.011 31.700 -0.134 0.000 1.063 259 L N 2.289 123.561 121.223 0.081 0.000 2.375 259 L HA 0.133 4.473 4.340 0.001 0.000 0.276 259 L C 1.646 178.454 176.870 -0.105 0.000 1.162 259 L CA -0.198 54.620 54.840 -0.037 0.000 0.991 259 L CB -0.183 41.743 42.059 -0.221 0.000 1.315 259 L HN 0.289 nan 8.230 nan 0.000 0.431 260 E N 1.423 121.660 120.200 0.062 0.000 2.153 260 E HA -0.201 4.150 4.350 0.001 0.000 0.194 260 E C 1.925 178.558 176.600 0.055 0.000 0.988 260 E CA 1.098 57.523 56.400 0.042 0.000 0.811 260 E CB -0.007 29.722 29.700 0.048 0.000 0.746 260 E HN 0.699 nan 8.360 nan 0.000 0.466 261 H N -0.219 118.833 119.070 -0.030 0.000 2.387 261 H HA -0.018 4.539 4.556 0.001 0.000 0.299 261 H C 2.118 177.421 175.328 -0.041 0.000 1.090 261 H CA 1.105 57.133 56.048 -0.035 0.000 1.332 261 H CB -0.910 28.831 29.762 -0.036 0.000 1.386 261 H HN -0.030 nan 8.280 nan 0.000 0.516 262 V N 1.431 121.058 119.914 -0.478 0.000 2.488 262 V HA -0.128 3.992 4.120 0.001 0.000 0.246 262 V C 2.954 178.935 176.094 -0.188 0.000 1.046 262 V CA 1.189 63.298 62.300 -0.320 0.000 1.053 262 V CB -0.486 31.122 31.823 -0.359 0.000 0.679 262 V HN 0.223 nan 8.190 nan 0.000 0.458 263 I N 0.776 121.254 120.570 -0.153 0.000 2.226 263 I HA -0.242 3.929 4.170 0.001 0.000 0.245 263 I C 2.696 178.741 176.117 -0.120 0.000 1.100 263 I CA 1.452 62.686 61.300 -0.110 0.000 1.374 263 I CB -0.556 37.409 38.000 -0.058 0.000 1.057 263 I HN 0.288 nan 8.210 nan 0.000 0.413 264 A N 0.826 123.598 122.820 -0.080 0.000 1.908 264 A HA -0.233 4.087 4.320 0.001 0.000 0.218 264 A C 2.544 180.063 177.584 -0.108 0.000 1.181 264 A CA 2.030 54.027 52.037 -0.067 0.000 0.627 264 A CB -0.863 18.126 19.000 -0.018 0.000 0.818 264 A HN 0.449 nan 8.150 nan 0.000 0.445 265 A N -0.311 122.439 122.820 -0.117 0.000 1.933 265 A HA -0.166 4.155 4.320 0.001 0.000 0.218 265 A C 2.092 179.534 177.584 -0.236 0.000 1.175 265 A CA 1.823 53.780 52.037 -0.133 0.000 0.628 265 A CB -0.407 18.536 19.000 -0.095 0.000 0.814 265 A HN 0.583 nan 8.150 nan 0.000 0.444 266 K N -0.249 119.948 120.400 -0.339 0.000 2.057 266 K HA -0.048 4.273 4.320 0.001 0.000 0.207 266 K C 2.324 178.325 176.600 -0.997 0.000 1.049 266 K CA 1.117 56.984 56.287 -0.700 0.000 0.931 266 K CB -0.350 31.775 32.500 -0.626 0.000 0.714 266 K HN 0.428 nan 8.250 nan 0.000 0.440 267 A N 1.120 123.632 122.820 -0.514 0.000 1.908 267 A HA -0.139 4.182 4.320 0.001 0.000 0.218 267 A C 2.393 179.869 177.584 -0.180 0.000 1.181 267 A CA 1.521 53.397 52.037 -0.269 0.000 0.627 267 A CB -0.697 18.247 19.000 -0.092 0.000 0.818 267 A HN 0.077 nan 8.150 nan 0.000 0.445 268 V N -0.270 119.542 119.914 -0.171 0.000 2.307 268 V HA -0.224 3.897 4.120 0.001 0.000 0.245 268 V C 3.054 179.090 176.094 -0.097 0.000 1.045 268 V CA 1.905 64.147 62.300 -0.096 0.000 1.024 268 V CB -1.223 30.558 31.823 -0.070 0.000 0.651 268 V HN 0.616 nan 8.190 nan 0.000 0.449 269 A N -0.188 122.532 122.820 -0.166 0.000 1.933 269 A HA -0.168 4.152 4.320 0.001 0.000 0.218 269 A C 2.013 179.594 177.584 -0.005 0.000 1.175 269 A CA 1.743 53.719 52.037 -0.102 0.000 0.628 269 A CB -0.635 18.300 19.000 -0.108 0.000 0.814 269 A HN 0.461 nan 8.150 nan 0.000 0.444 270 F N 0.382 120.274 119.950 -0.096 0.000 2.186 270 F HA 0.012 4.540 4.527 0.001 0.000 0.299 270 F C 2.621 178.320 175.800 -0.168 0.000 1.090 270 F CA 0.274 58.189 58.000 -0.142 0.000 1.307 270 F CB -1.524 37.428 39.000 -0.081 0.000 1.019 270 F HN 0.257 nan 8.300 nan 0.000 0.489 271 G N -0.068 108.770 108.800 0.063 0.000 2.421 271 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 271 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 271 G C 1.594 176.468 174.900 -0.043 0.000 1.171 271 G CA 0.792 45.893 45.100 0.002 0.000 0.775 271 G HN 0.361 nan 8.290 nan 0.000 0.543 272 E N 0.571 120.737 120.200 -0.057 0.000 2.085 272 E HA -0.098 4.253 4.350 0.001 0.000 0.194 272 E C 2.810 179.282 176.600 -0.213 0.000 0.994 272 E CA 0.894 57.252 56.400 -0.070 0.000 0.801 272 E CB -0.204 29.476 29.700 -0.034 0.000 0.743 272 E HN 0.433 nan 8.360 nan 0.000 0.453 273 A N 0.623 123.160 122.820 -0.471 0.000 2.119 273 A HA -0.053 4.267 4.320 0.001 0.000 0.217 273 A C 1.997 179.327 177.584 -0.422 0.000 1.153 273 A CA 0.670 52.076 52.037 -1.052 0.000 0.692 273 A CB -0.246 18.099 19.000 -1.092 0.000 0.799 273 A HN 0.136 nan 8.150 nan 0.000 0.458 274 L N -0.350 120.752 121.223 -0.203 0.000 2.492 274 L HA 0.048 4.389 4.340 0.001 0.000 0.223 274 L C 0.453 177.314 176.870 -0.015 0.000 1.132 274 L CA -0.019 54.764 54.840 -0.096 0.000 0.850 274 L CB -0.125 41.887 42.059 -0.078 0.000 0.966 274 L HN 0.387 nan 8.230 nan 0.000 0.454 275 E N 0.229 120.438 120.200 0.014 0.000 2.383 275 E HA -0.005 4.345 4.350 0.001 0.000 0.264 275 E C 0.463 177.132 176.600 0.114 0.000 1.050 275 E CA -0.419 56.018 56.400 0.062 0.000 0.896 275 E CB 0.553 30.297 29.700 0.074 0.000 0.982 275 E HN 0.116 nan 8.360 nan 0.000 0.424 276 N N 2.219 120.973 118.700 0.090 0.000 2.149 276 N HA -0.202 4.539 4.740 0.001 0.000 0.188 276 N C 1.338 176.924 175.510 0.126 0.000 1.019 276 N CA 1.509 54.617 53.050 0.097 0.000 0.857 276 N CB -0.419 38.109 38.487 0.067 0.000 0.997 276 N HN 0.551 nan 8.380 nan 0.000 0.426 277 N N 0.142 118.922 118.700 0.133 0.000 2.453 277 N HA -0.130 4.611 4.740 0.001 0.000 0.183 277 N C 1.474 177.116 175.510 0.220 0.000 1.041 277 N CA 0.501 53.639 53.050 0.145 0.000 0.900 277 N CB -0.736 37.823 38.487 0.119 0.000 0.961 277 N HN 0.160 nan 8.380 nan 0.000 0.443 278 F N 1.240 121.252 119.950 0.103 0.000 2.186 278 F HA 0.045 4.573 4.527 0.001 0.000 0.299 278 F C 2.304 178.206 175.800 0.169 0.000 1.090 278 F CA 1.144 59.240 58.000 0.160 0.000 1.307 278 F CB -0.149 38.919 39.000 0.113 0.000 1.019 278 F HN 0.056 nan 8.300 nan 0.000 0.489 279 K N -0.572 119.943 120.400 0.193 0.000 2.057 279 K HA -0.141 4.180 4.320 0.001 0.000 0.206 279 K C 1.898 178.500 176.600 0.003 0.000 1.050 279 K CA 1.869 58.196 56.287 0.067 0.000 0.935 279 K CB -0.337 32.216 32.500 0.088 0.000 0.715 279 K HN 0.206 nan 8.250 nan 0.000 0.439 280 T N 0.487 115.071 114.554 0.050 0.000 2.684 280 T HA -0.217 4.133 4.350 0.001 0.000 0.267 280 T C 1.490 176.202 174.700 0.021 0.000 1.036 280 T CA 1.652 63.776 62.100 0.040 0.000 1.148 280 T CB -0.543 68.369 68.868 0.072 0.000 0.863 280 T HN 0.399 nan 8.240 nan 0.000 0.436 281 Y N 2.223 122.468 120.300 -0.091 0.000 2.128 281 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 281 Y C 2.488 178.274 175.900 -0.190 0.000 1.154 281 Y CA 1.363 59.380 58.100 -0.138 0.000 1.149 281 Y CB -0.525 37.818 38.460 -0.195 0.000 0.976 281 Y HN 0.079 nan 8.280 nan 0.000 0.505 282 Q N 0.393 119.840 119.800 -0.588 0.000 2.167 282 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 282 Q C 2.169 177.962 176.000 -0.344 0.000 0.970 282 Q CA 1.666 57.091 55.803 -0.630 0.000 0.855 282 Q CB -0.352 28.113 28.738 -0.454 0.000 0.911 282 Q HN 0.711 nan 8.270 nan 0.000 0.438 283 Q N 0.234 119.912 119.800 -0.204 0.000 2.124 283 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 283 Q C 2.078 178.002 176.000 -0.128 0.000 0.977 283 Q CA 1.343 57.073 55.803 -0.121 0.000 0.850 283 Q CB -0.030 28.672 28.738 -0.060 0.000 0.901 283 Q HN 0.209 nan 8.270 nan 0.000 0.429 284 Q N 0.411 120.126 119.800 -0.141 0.000 2.084 284 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 284 Q C 1.986 177.888 176.000 -0.162 0.000 0.978 284 Q CA 1.338 57.080 55.803 -0.102 0.000 0.844 284 Q CB -0.246 28.472 28.738 -0.032 0.000 0.898 284 Q HN 0.202 nan 8.270 nan 0.000 0.426 285 V N -0.574 119.151 119.914 -0.314 0.000 2.252 285 V HA -0.292 3.828 4.120 0.001 0.000 0.249 285 V C 2.204 178.164 176.094 -0.224 0.000 1.056 285 V CA 1.918 64.023 62.300 -0.325 0.000 1.022 285 V CB -0.635 30.886 31.823 -0.504 0.000 0.641 285 V HN 0.272 nan 8.190 nan 0.000 0.445 286 V N -0.989 118.816 119.914 -0.183 0.000 2.488 286 V HA -0.194 3.927 4.120 0.001 0.000 0.246 286 V C 2.353 178.376 176.094 -0.118 0.000 1.046 286 V CA 1.804 64.032 62.300 -0.121 0.000 1.053 286 V CB -0.593 31.182 31.823 -0.080 0.000 0.679 286 V HN 0.481 nan 8.190 nan 0.000 0.458 287 K N 0.307 120.644 120.400 -0.106 0.000 2.057 287 K HA -0.173 4.147 4.320 0.001 0.000 0.207 287 K C 2.094 178.633 176.600 -0.101 0.000 1.049 287 K CA 1.689 57.930 56.287 -0.078 0.000 0.931 287 K CB -0.210 32.263 32.500 -0.045 0.000 0.714 287 K HN 0.378 nan 8.250 nan 0.000 0.440 288 N N 0.441 119.049 118.700 -0.154 0.000 2.166 288 N HA -0.128 4.612 4.740 0.001 0.000 0.186 288 N C 1.549 176.803 175.510 -0.427 0.000 1.019 288 N CA 1.352 54.244 53.050 -0.264 0.000 0.856 288 N CB -0.304 37.948 38.487 -0.391 0.000 0.993 288 N HN 0.204 nan 8.380 nan 0.000 0.426 289 A N 1.267 123.866 122.820 -0.367 0.000 1.930 289 A HA -0.108 4.213 4.320 0.001 0.000 0.217 289 A C 2.106 179.579 177.584 -0.185 0.000 1.175 289 A CA 1.222 53.072 52.037 -0.311 0.000 0.627 289 A CB -0.277 18.589 19.000 -0.224 0.000 0.815 289 A HN 0.220 nan 8.150 nan 0.000 0.443 290 K N -0.396 119.925 120.400 -0.132 0.000 2.057 290 K HA -0.061 4.260 4.320 0.001 0.000 0.207 290 K C 1.905 178.474 176.600 -0.053 0.000 1.049 290 K CA 1.353 57.592 56.287 -0.079 0.000 0.931 290 K CB -0.383 32.082 32.500 -0.059 0.000 0.714 290 K HN 0.308 nan 8.250 nan 0.000 0.440 291 V N 1.879 121.765 119.914 -0.047 0.000 2.295 291 V HA -0.251 3.869 4.120 0.001 0.000 0.246 291 V C 2.250 178.357 176.094 0.022 0.000 1.049 291 V CA 1.498 63.800 62.300 0.004 0.000 1.024 291 V CB -0.425 31.423 31.823 0.042 0.000 0.648 291 V HN 0.258 nan 8.190 nan 0.000 0.447 292 L N 0.927 122.148 121.223 -0.003 0.000 2.012 292 L HA -0.152 4.189 4.340 0.001 0.000 0.210 292 L C 2.438 179.311 176.870 0.004 0.000 1.073 292 L CA 2.567 57.427 54.840 0.033 0.000 0.748 292 L CB -1.060 40.983 42.059 -0.028 0.000 0.891 292 L HN 0.233 nan 8.230 nan 0.000 0.431 293 A N -0.956 121.845 122.820 -0.032 0.000 1.877 293 A HA -0.177 4.144 4.320 0.001 0.000 0.216 293 A C 2.154 179.745 177.584 0.011 0.000 1.186 293 A CA 1.651 53.676 52.037 -0.020 0.000 0.620 293 A CB -0.626 18.349 19.000 -0.043 0.000 0.822 293 A HN 0.557 nan 8.150 nan 0.000 0.443 294 E N -0.062 120.143 120.200 0.010 0.000 2.058 294 E HA -0.174 4.177 4.350 0.001 0.000 0.194 294 E C 2.374 179.000 176.600 0.044 0.000 0.997 294 E CA 1.348 57.762 56.400 0.024 0.000 0.801 294 E CB -0.613 29.097 29.700 0.016 0.000 0.746 294 E HN 0.569 nan 8.360 nan 0.000 0.450 295 A N 1.090 123.939 122.820 0.049 0.000 1.933 295 A HA -0.120 4.200 4.320 0.001 0.000 0.218 295 A C 2.381 180.017 177.584 0.086 0.000 1.175 295 A CA 0.967 53.042 52.037 0.064 0.000 0.628 295 A CB -0.602 18.438 19.000 0.067 0.000 0.814 295 A HN 0.152 nan 8.150 nan 0.000 0.444 296 L N -0.735 120.535 121.223 0.078 0.000 2.056 296 L HA -0.135 4.205 4.340 0.001 0.000 0.207 296 L C 2.453 179.466 176.870 0.238 0.000 1.078 296 L CA 1.091 56.008 54.840 0.128 0.000 0.749 296 L CB -0.471 41.594 42.059 0.009 0.000 0.901 296 L HN 0.363 nan 8.230 nan 0.000 0.433 297 I N 0.221 120.876 120.570 0.142 0.000 2.208 297 I HA -0.333 3.838 4.170 0.001 0.000 0.245 297 I C 2.025 178.200 176.117 0.096 0.000 1.097 297 I CA 1.187 62.556 61.300 0.115 0.000 1.363 297 I CB -0.433 37.606 38.000 0.064 0.000 1.051 297 I HN 0.356 nan 8.210 nan 0.000 0.413 298 N N 0.664 119.416 118.700 0.087 0.000 2.430 298 N HA -0.156 4.584 4.740 0.001 0.000 0.186 298 N C 1.316 176.870 175.510 0.074 0.000 1.032 298 N CA 1.000 54.090 53.050 0.067 0.000 0.893 298 N CB -0.174 38.348 38.487 0.058 0.000 0.957 298 N HN 0.424 nan 8.380 nan 0.000 0.442 299 E N -1.030 119.245 120.200 0.125 0.000 2.481 299 E HA 0.213 4.564 4.350 0.001 0.000 0.198 299 E C 0.859 177.460 176.600 0.001 0.000 1.027 299 E CA 0.069 56.537 56.400 0.115 0.000 0.900 299 E CB 0.353 30.201 29.700 0.246 0.000 0.993 299 E HN 0.318 nan 8.360 nan 0.000 0.482 300 G N 1.321 110.115 108.800 -0.010 0.000 2.144 300 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 300 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 300 G C -0.153 174.592 174.900 -0.258 0.000 0.988 300 G CA -0.509 44.507 45.100 -0.139 0.000 0.659 300 G HN 0.154 nan 8.290 nan 0.000 0.522 301 F N 1.531 121.487 119.950 0.009 0.000 2.424 301 F HA 0.524 5.052 4.527 0.001 0.000 0.356 301 F C 1.180 176.983 175.800 0.005 0.000 1.110 301 F CA -0.570 57.435 58.000 0.009 0.000 1.161 301 F CB 0.887 39.894 39.000 0.012 0.000 1.115 301 F HN 0.071 nan 8.300 nan 0.000 0.507 302 R N 3.903 124.483 120.500 0.133 0.000 2.491 302 R HA 0.331 4.671 4.340 0.001 0.000 0.283 302 R C -0.830 175.534 176.300 0.106 0.000 1.072 302 R CA -0.395 55.759 56.100 0.089 0.000 1.048 302 R CB 0.380 30.711 30.300 0.051 0.000 0.983 302 R HN 0.472 nan 8.270 nan 0.000 0.450 303 I N 4.846 125.456 120.570 0.067 0.000 2.412 303 I HA 0.159 4.330 4.170 0.001 0.000 0.296 303 I C 0.209 176.340 176.117 0.024 0.000 0.987 303 I CA -0.861 60.463 61.300 0.040 0.000 1.180 303 I CB 1.676 39.687 38.000 0.018 0.000 1.340 303 I HN 0.386 nan 8.210 nan 0.000 0.455 304 V N 6.135 126.058 119.914 0.016 0.000 2.557 304 V HA 0.014 4.134 4.120 0.001 0.000 0.301 304 V C 1.276 177.372 176.094 0.004 0.000 1.026 304 V CA 1.068 63.379 62.300 0.019 0.000 1.137 304 V CB 0.337 32.171 31.823 0.019 0.000 0.917 304 V HN 1.157 nan 8.190 nan 0.000 0.484 305 S N 2.359 118.073 115.700 0.023 0.000 2.981 305 S HA -0.223 4.247 4.470 0.001 0.000 0.274 305 S C 1.355 175.955 174.600 -0.001 0.000 1.297 305 S CA 1.167 59.375 58.200 0.014 0.000 1.266 305 S CB -1.922 61.273 63.200 -0.008 0.000 1.542 305 S HN 2.820 nan 8.310 nan 0.000 0.674 306 G N -0.587 108.213 108.800 0.001 0.000 2.159 306 G HA2 0.344 4.305 3.960 0.001 0.000 0.256 306 G HA3 0.344 4.305 3.960 0.001 0.000 0.256 306 G C 1.034 175.926 174.900 -0.013 0.000 0.977 306 G CA 0.574 45.674 45.100 -0.000 0.000 0.652 306 G HN 2.653 nan 8.290 nan 0.000 0.531 307 G N -2.664 106.118 108.800 -0.031 0.000 2.351 307 G HA2 0.663 4.624 3.960 0.001 0.000 0.279 307 G HA3 0.663 4.624 3.960 0.001 0.000 0.279 307 G C -0.747 174.104 174.900 -0.083 0.000 1.297 307 G CA 0.812 45.883 45.100 -0.047 0.000 0.886 307 G HN 1.692 nan 8.290 nan 0.000 0.493 308 T N -1.159 113.340 114.554 -0.092 0.000 2.894 308 T HA 0.580 4.931 4.350 0.001 0.000 0.309 308 T C -0.987 173.652 174.700 -0.101 0.000 1.208 308 T CA -0.106 61.919 62.100 -0.124 0.000 1.016 308 T CB 1.907 70.692 68.868 -0.139 0.000 1.192 308 T HN 0.311 nan 8.240 nan 0.000 0.491 309 D N 1.938 122.274 120.400 -0.107 0.000 2.398 309 D HA 0.191 4.832 4.640 0.001 0.000 0.210 309 D C 0.583 176.869 176.300 -0.024 0.000 1.094 309 D CA 0.177 54.139 54.000 -0.065 0.000 0.839 309 D CB 0.499 41.261 40.800 -0.064 0.000 0.963 309 D HN 0.662 nan 8.370 nan 0.000 0.506 310 N N -0.727 117.949 118.700 -0.040 0.000 3.600 310 N HA -0.022 4.718 4.740 0.001 0.000 0.351 310 N C 0.768 176.277 175.510 -0.001 0.000 1.614 310 N CA -0.389 52.688 53.050 0.045 0.000 0.664 310 N CB -0.126 38.451 38.487 0.150 0.000 2.485 310 N HN -0.151 nan 8.380 nan 0.000 0.629 311 H N -0.844 118.171 119.070 -0.093 0.000 2.539 311 H HA 0.423 4.979 4.556 0.001 0.000 0.269 311 H C -0.208 175.042 175.328 -0.130 0.000 0.980 311 H CA -0.203 55.766 56.048 -0.133 0.000 1.152 311 H CB -0.016 29.678 29.762 -0.113 0.000 1.407 311 H HN 0.209 nan 8.280 nan 0.000 0.564 312 L N 1.606 122.485 121.223 -0.573 0.000 2.309 312 L HA 0.450 4.791 4.340 0.001 0.000 0.282 312 L C -0.619 176.092 176.870 -0.264 0.000 1.036 312 L CA -1.074 53.493 54.840 -0.455 0.000 0.806 312 L CB 2.543 44.285 42.059 -0.528 0.000 1.220 312 L HN -0.129 nan 8.230 nan 0.000 0.429 313 V N 2.452 122.252 119.914 -0.190 0.000 2.443 313 V HA 0.550 4.671 4.120 0.001 0.000 0.293 313 V C 0.002 176.034 176.094 -0.103 0.000 1.021 313 V CA -0.564 61.656 62.300 -0.133 0.000 0.848 313 V CB 1.624 33.381 31.823 -0.110 0.000 0.998 313 V HN 0.830 nan 8.190 nan 0.000 0.424 314 A N 5.278 128.046 122.820 -0.087 0.000 2.249 314 A HA 0.794 5.115 4.320 0.001 0.000 0.314 314 A C -0.479 177.090 177.584 -0.025 0.000 1.290 314 A CA -0.442 51.560 52.037 -0.058 0.000 0.893 314 A CB 0.897 19.865 19.000 -0.053 0.000 1.165 314 A HN 0.677 nan 8.150 nan 0.000 0.530 315 V N 2.767 122.674 119.914 -0.013 0.000 2.439 315 V HA 0.222 4.342 4.120 0.001 0.000 0.282 315 V C -0.079 176.049 176.094 0.057 0.000 1.039 315 V CA -0.588 61.727 62.300 0.026 0.000 0.913 315 V CB 1.585 33.406 31.823 -0.005 0.000 0.983 315 V HN 0.886 nan 8.190 nan 0.000 0.460 316 D N 3.870 124.323 120.400 0.089 0.000 2.453 316 D HA 0.170 4.810 4.640 0.001 0.000 0.223 316 D C 0.946 177.325 176.300 0.131 0.000 1.183 316 D CA -0.225 53.826 54.000 0.085 0.000 0.933 316 D CB 1.344 42.183 40.800 0.066 0.000 1.038 316 D HN 0.368 nan 8.370 nan 0.000 0.513 317 V N 2.379 122.371 119.914 0.131 0.000 2.488 317 V HA -0.051 4.070 4.120 0.001 0.000 0.246 317 V C 2.256 178.415 176.094 0.109 0.000 1.046 317 V CA 1.096 63.505 62.300 0.181 0.000 1.053 317 V CB -0.640 31.283 31.823 0.166 0.000 0.679 317 V HN 0.242 nan 8.190 nan 0.000 0.458 318 K N 2.156 122.598 120.400 0.070 0.000 2.002 318 K HA 0.004 4.324 4.320 0.001 0.000 0.209 318 K C 2.122 178.739 176.600 0.029 0.000 1.048 318 K CA 2.067 58.380 56.287 0.045 0.000 0.930 318 K CB -1.274 31.247 32.500 0.035 0.000 0.714 318 K HN 0.501 nan 8.250 nan 0.000 0.438 319 G N -0.956 107.862 108.800 0.030 0.000 2.471 319 G HA2 -0.157 3.804 3.960 0.001 0.000 0.219 319 G HA3 -0.157 3.804 3.960 0.001 0.000 0.219 319 G C 1.366 176.260 174.900 -0.010 0.000 1.125 319 G CA 0.971 46.080 45.100 0.013 0.000 0.775 319 G HN 0.350 nan 8.290 nan 0.000 0.548 320 S N 0.077 115.770 115.700 -0.012 0.000 2.371 320 S HA 0.085 4.555 4.470 0.001 0.000 0.219 320 S C 1.882 176.387 174.600 -0.159 0.000 1.040 320 S CA 0.981 59.118 58.200 -0.105 0.000 0.958 320 S CB -0.003 63.115 63.200 -0.136 0.000 0.860 320 S HN 0.609 nan 8.310 nan 0.000 0.487 321 I N -3.038 117.478 120.570 -0.091 0.000 4.310 321 I HA 0.570 4.741 4.170 0.001 0.000 0.328 321 I C 0.920 177.029 176.117 -0.013 0.000 1.406 321 I CA 0.086 61.340 61.300 -0.077 0.000 1.174 321 I CB 0.466 38.420 38.000 -0.076 0.000 1.279 321 I HN 0.336 nan 8.210 nan 0.000 0.471 322 G N 2.340 111.143 108.800 0.005 0.000 2.143 322 G HA2 -0.217 3.743 3.960 0.001 0.000 0.249 322 G HA3 -0.217 3.743 3.960 0.001 0.000 0.249 322 G C -0.092 174.826 174.900 0.030 0.000 0.981 322 G CA 0.303 45.412 45.100 0.015 0.000 0.665 322 G HN 0.393 nan 8.290 nan 0.000 0.528 323 L N 1.353 122.605 121.223 0.048 0.000 2.343 323 L HA 0.615 4.956 4.340 0.001 0.000 0.275 323 L C 1.479 178.380 176.870 0.052 0.000 1.056 323 L CA -0.379 54.493 54.840 0.053 0.000 0.804 323 L CB 1.454 43.556 42.059 0.071 0.000 1.203 323 L HN 0.359 nan 8.230 nan 0.000 0.440 324 T N -1.265 113.315 114.554 0.044 0.000 2.828 324 T HA 0.162 4.513 4.350 0.001 0.000 0.290 324 T C 1.278 176.004 174.700 0.042 0.000 1.019 324 T CA -0.131 61.993 62.100 0.039 0.000 1.031 324 T CB 1.407 70.296 68.868 0.036 0.000 1.001 324 T HN 0.713 nan 8.240 nan 0.000 0.531 325 G N 0.092 108.913 108.800 0.035 0.000 2.422 325 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 325 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 325 G C 1.393 176.314 174.900 0.034 0.000 1.146 325 G CA 0.854 45.972 45.100 0.030 0.000 0.769 325 G HN 0.865 nan 8.290 nan 0.000 0.547 326 K N 0.490 120.913 120.400 0.040 0.000 2.009 326 K HA -0.147 4.173 4.320 0.001 0.000 0.210 326 K C 2.387 179.013 176.600 0.043 0.000 1.049 326 K CA 1.736 58.053 56.287 0.049 0.000 0.929 326 K CB -0.206 32.330 32.500 0.060 0.000 0.714 326 K HN 0.397 nan 8.250 nan 0.000 0.440 327 E N -0.101 120.123 120.200 0.041 0.000 2.058 327 E HA -0.218 4.133 4.350 0.001 0.000 0.194 327 E C 1.985 178.609 176.600 0.040 0.000 0.997 327 E CA 1.290 57.714 56.400 0.040 0.000 0.801 327 E CB -0.177 29.548 29.700 0.040 0.000 0.746 327 E HN 0.465 nan 8.360 nan 0.000 0.450 328 A N 1.330 124.176 122.820 0.043 0.000 1.877 328 A HA -0.284 4.037 4.320 0.001 0.000 0.216 328 A C 2.109 179.710 177.584 0.028 0.000 1.186 328 A CA 1.750 53.811 52.037 0.040 0.000 0.620 328 A CB -0.552 18.474 19.000 0.044 0.000 0.822 328 A HN 0.302 nan 8.150 nan 0.000 0.443 329 E N -0.465 119.752 120.200 0.028 0.000 2.058 329 E HA -0.299 4.051 4.350 0.001 0.000 0.194 329 E C 1.995 178.612 176.600 0.028 0.000 0.997 329 E CA 1.701 58.117 56.400 0.026 0.000 0.801 329 E CB -0.136 29.584 29.700 0.032 0.000 0.746 329 E HN 0.583 nan 8.360 nan 0.000 0.450 330 E N 0.004 120.222 120.200 0.031 0.000 2.072 330 E HA -0.125 4.226 4.350 0.001 0.000 0.191 330 E C 1.967 178.582 176.600 0.026 0.000 0.985 330 E CA 2.054 58.471 56.400 0.029 0.000 0.801 330 E CB -0.499 29.219 29.700 0.029 0.000 0.750 330 E HN 0.192 nan 8.360 nan 0.000 0.452 331 T N 0.950 115.521 114.554 0.028 0.000 2.708 331 T HA -0.093 4.257 4.350 0.001 0.000 0.266 331 T C 1.835 176.549 174.700 0.024 0.000 1.037 331 T CA 1.400 63.516 62.100 0.028 0.000 1.146 331 T CB -0.270 68.619 68.868 0.033 0.000 0.865 331 T HN 0.124 nan 8.240 nan 0.000 0.435 332 L N 0.750 121.985 121.223 0.021 0.000 2.056 332 L HA -0.103 4.238 4.340 0.001 0.000 0.207 332 L C 2.560 179.442 176.870 0.020 0.000 1.078 332 L CA 1.395 56.244 54.840 0.016 0.000 0.749 332 L CB -0.558 41.507 42.059 0.009 0.000 0.901 332 L HN 0.249 nan 8.230 nan 0.000 0.433 333 D N -0.013 120.400 120.400 0.022 0.000 2.123 333 D HA -0.215 4.426 4.640 0.001 0.000 0.196 333 D C 2.269 178.582 176.300 0.022 0.000 0.992 333 D CA 1.544 55.558 54.000 0.023 0.000 0.833 333 D CB 0.094 40.909 40.800 0.025 0.000 0.954 333 D HN 0.290 nan 8.370 nan 0.000 0.455 334 S N -0.644 115.069 115.700 0.021 0.000 2.442 334 S HA -0.144 4.327 4.470 0.001 0.000 0.236 334 S C 1.930 176.541 174.600 0.018 0.000 1.007 334 S CA 1.197 59.409 58.200 0.019 0.000 0.965 334 S CB -0.444 62.768 63.200 0.019 0.000 0.773 334 S HN 0.298 nan 8.310 nan 0.000 0.504 335 V N -2.930 116.996 119.914 0.019 0.000 3.578 335 V HA 0.719 4.839 4.120 0.001 0.000 0.290 335 V C 1.251 177.358 176.094 0.020 0.000 1.376 335 V CA 0.163 62.474 62.300 0.018 0.000 1.083 335 V CB -0.663 31.171 31.823 0.019 0.000 0.911 335 V HN 0.814 nan 8.190 nan 0.000 0.433 336 G N 0.862 109.675 108.800 0.022 0.000 2.134 336 G HA2 -0.166 3.794 3.960 0.001 0.000 0.209 336 G HA3 -0.166 3.794 3.960 0.001 0.000 0.209 336 G C -0.284 174.634 174.900 0.030 0.000 0.993 336 G CA 0.100 45.215 45.100 0.025 0.000 0.669 336 G HN 0.578 nan 8.290 nan 0.000 0.519 337 I N 1.906 122.492 120.570 0.027 0.000 2.362 337 I HA 0.406 4.576 4.170 0.001 0.000 0.289 337 I C 0.012 176.145 176.117 0.026 0.000 0.994 337 I CA -0.611 60.706 61.300 0.029 0.000 1.158 337 I CB 1.965 39.980 38.000 0.025 0.000 1.315 337 I HN 0.029 nan 8.210 nan 0.000 0.451 338 T N 5.491 120.063 114.554 0.029 0.000 2.749 338 T HA 0.533 4.883 4.350 0.001 0.000 0.287 338 T C -0.283 174.433 174.700 0.026 0.000 0.970 338 T CA -0.538 61.580 62.100 0.029 0.000 0.980 338 T CB 0.749 69.638 68.868 0.035 0.000 0.924 338 T HN 0.802 nan 8.240 nan 0.000 0.456 339 C N 1.991 121.305 119.300 0.023 0.000 3.316 339 C HA 0.724 5.184 4.460 0.001 0.000 0.360 339 C C -1.284 173.718 174.990 0.020 0.000 1.560 339 C CA -1.099 57.930 59.018 0.018 0.000 1.229 339 C CB 1.212 28.958 27.740 0.010 0.000 1.823 339 C HN 0.744 nan 8.230 nan 0.000 0.440 340 N N 0.809 119.517 118.700 0.015 0.000 2.258 340 N HA 0.384 5.125 4.740 0.001 0.000 0.299 340 N C -1.180 174.335 175.510 0.008 0.000 1.047 340 N CA -0.381 52.680 53.050 0.019 0.000 0.814 340 N CB 2.232 40.735 38.487 0.026 0.000 1.413 340 N HN 0.841 nan 8.380 nan 0.000 0.478 341 K N 1.362 121.771 120.400 0.016 0.000 2.440 341 K HA 0.050 4.371 4.320 0.001 0.000 0.270 341 K C -0.376 176.212 176.600 -0.020 0.000 0.980 341 K CA 0.008 56.298 56.287 0.005 0.000 0.953 341 K CB 0.290 32.802 32.500 0.020 0.000 0.925 341 K HN 0.581 nan 8.250 nan 0.000 0.497 342 N N 0.597 119.277 118.700 -0.034 0.000 2.504 342 N HA 0.060 4.801 4.740 0.001 0.000 0.268 342 N C -1.556 173.916 175.510 -0.064 0.000 1.184 342 N CA -0.761 52.253 53.050 -0.060 0.000 0.875 342 N CB 1.699 40.153 38.487 -0.055 0.000 1.630 342 N HN 0.549 nan 8.380 nan 0.000 0.486 343 T N 2.150 116.647 114.554 -0.094 0.000 2.799 343 T HA 0.277 4.627 4.350 0.001 0.000 0.296 343 T C 0.944 175.606 174.700 -0.064 0.000 0.947 343 T CA -0.456 61.589 62.100 -0.092 0.000 1.141 343 T CB -0.418 68.369 68.868 -0.135 0.000 0.891 343 T HN 0.496 nan 8.240 nan 0.000 0.533 344 I N 2.203 122.753 120.570 -0.034 0.000 3.021 344 I HA 0.515 4.686 4.170 0.001 0.000 0.303 344 I C -2.575 173.534 176.117 -0.014 0.000 1.044 344 I CA -2.914 58.382 61.300 -0.008 0.000 1.266 344 I CB 0.141 38.155 38.000 0.024 0.000 1.447 344 I HN 0.278 nan 8.210 nan 0.000 0.593 345 P HA 0.129 nan 4.420 nan 0.000 0.267 345 P C -0.869 176.521 177.300 0.150 0.000 1.205 345 P CA 0.399 63.512 63.100 0.021 0.000 0.765 345 P CB -0.127 31.672 31.700 0.167 0.000 0.828 346 F N -0.207 119.736 119.950 -0.012 0.000 3.091 346 F HA -0.235 4.292 4.527 0.001 0.000 0.288 346 F C 0.872 176.665 175.800 -0.013 0.000 0.907 346 F CA 0.477 58.471 58.000 -0.011 0.000 1.028 346 F CB -1.958 37.039 39.000 -0.004 0.000 1.022 346 F HN 0.348 nan 8.300 nan 0.000 0.665 347 D N 1.370 121.796 120.400 0.043 0.000 2.487 347 D HA -0.002 4.638 4.640 0.001 0.000 0.243 347 D C 1.233 177.556 176.300 0.037 0.000 1.154 347 D CA 0.464 54.483 54.000 0.032 0.000 0.876 347 D CB 0.775 41.564 40.800 -0.018 0.000 1.161 347 D HN 0.541 nan 8.370 nan 0.000 0.478 348 Q N 1.739 121.565 119.800 0.044 0.000 2.369 348 Q HA -0.044 4.297 4.340 0.001 0.000 0.206 348 Q C 0.118 176.130 176.000 0.020 0.000 0.963 348 Q CA 0.533 56.357 55.803 0.035 0.000 0.894 348 Q CB 0.399 29.158 28.738 0.034 0.000 0.965 348 Q HN 0.472 nan 8.270 nan 0.000 0.475 349 E N 1.447 121.654 120.200 0.012 0.000 2.349 349 E HA 0.132 4.483 4.350 0.001 0.000 0.265 349 E C -0.403 176.192 176.600 -0.007 0.000 1.064 349 E CA -0.163 56.242 56.400 0.007 0.000 0.886 349 E CB 0.769 30.474 29.700 0.008 0.000 1.036 349 E HN 0.087 nan 8.360 nan 0.000 0.413 350 K N 2.226 122.627 120.400 0.002 0.000 2.494 350 K HA -0.046 4.275 4.320 0.001 0.000 0.273 350 K C -1.535 175.036 176.600 -0.048 0.000 0.970 350 K CA -0.866 55.420 56.287 -0.003 0.000 0.963 350 K CB -0.051 32.471 32.500 0.037 0.000 0.913 350 K HN 0.175 nan 8.250 nan 0.000 0.502 351 P HA -0.146 nan 4.420 nan 0.000 0.219 351 P C 0.195 177.190 177.300 -0.509 0.000 1.146 351 P CA 1.416 64.329 63.100 -0.312 0.000 0.808 351 P CB 0.160 31.641 31.700 -0.364 0.000 0.779 352 F N -2.714 117.230 119.950 -0.010 0.000 2.653 352 F HA 0.100 4.628 4.527 0.001 0.000 0.304 352 F C 1.735 177.535 175.800 -0.001 0.000 1.092 352 F CA -0.045 57.952 58.000 -0.006 0.000 1.279 352 F CB 0.145 39.141 39.000 -0.007 0.000 1.044 352 F HN -0.290 nan 8.300 nan 0.000 0.564 353 V N -1.357 118.608 119.914 0.085 0.000 2.602 353 V HA 0.075 4.196 4.120 0.001 0.000 0.235 353 V C 0.879 176.985 176.094 0.019 0.000 1.087 353 V CA 1.087 63.422 62.300 0.058 0.000 1.117 353 V CB -0.243 31.609 31.823 0.049 0.000 0.820 353 V HN 0.458 nan 8.190 nan 0.000 0.490 354 T N -1.097 113.451 114.554 -0.011 0.000 0.541 354 T HA -0.247 4.104 4.350 0.001 0.000 0.774 354 T C 0.345 175.045 174.700 -0.000 0.000 0.992 354 T CA 0.472 62.556 62.100 -0.027 0.000 4.077 354 T CB -1.433 67.406 68.868 -0.048 0.000 2.303 354 T HN 0.307 nan 8.240 nan 0.000 0.398 355 S N 0.751 116.452 115.700 0.001 0.000 2.539 355 S HA 0.522 4.993 4.470 0.001 0.000 0.221 355 S C 0.918 175.534 174.600 0.028 0.000 0.987 355 S CA 0.077 58.289 58.200 0.020 0.000 0.929 355 S CB 0.600 63.814 63.200 0.025 0.000 0.832 355 S HN 1.212 nan 8.310 nan 0.000 0.492 356 G N 1.551 110.360 108.800 0.014 0.000 2.605 356 G HA2 0.749 4.709 3.960 0.001 0.000 0.296 356 G HA3 0.749 4.709 3.960 0.001 0.000 0.296 356 G C -1.019 173.884 174.900 0.005 0.000 1.304 356 G CA -0.910 44.197 45.100 0.013 0.000 0.941 356 G HN 0.307 nan 8.290 nan 0.000 0.475 357 I N -1.969 118.602 120.570 0.001 0.000 2.828 357 I HA 0.844 5.015 4.170 0.001 0.000 0.302 357 I C -0.816 175.285 176.117 -0.027 0.000 1.101 357 I CA -1.412 59.881 61.300 -0.012 0.000 1.031 357 I CB 2.686 40.679 38.000 -0.012 0.000 1.231 357 I HN 0.512 nan 8.210 nan 0.000 0.427 358 R N 5.132 125.614 120.500 -0.031 0.000 2.437 358 R HA 0.779 5.119 4.340 0.001 0.000 0.310 358 R C -1.875 174.401 176.300 -0.040 0.000 0.955 358 R CA -0.515 55.556 56.100 -0.048 0.000 0.851 358 R CB 1.554 31.818 30.300 -0.061 0.000 1.161 358 R HN 0.809 nan 8.270 nan 0.000 0.446 359 L N 3.141 124.332 121.223 -0.054 0.000 2.346 359 L HA 0.752 5.092 4.340 0.001 0.000 0.274 359 L C 0.214 177.049 176.870 -0.058 0.000 1.007 359 L CA -1.059 53.763 54.840 -0.031 0.000 0.818 359 L CB 2.328 44.377 42.059 -0.016 0.000 1.284 359 L HN 0.817 nan 8.230 nan 0.000 0.424 360 G N -0.862 107.927 108.800 -0.018 0.000 2.571 360 G HA2 0.477 4.438 3.960 0.001 0.000 0.304 360 G HA3 0.477 4.438 3.960 0.001 0.000 0.304 360 G C 0.334 175.242 174.900 0.015 0.000 1.314 360 G CA -0.068 45.019 45.100 -0.022 0.000 0.975 360 G HN 0.635 nan 8.290 nan 0.000 0.485 361 T N -1.250 113.276 114.554 -0.047 0.000 3.065 361 T HA 0.170 4.521 4.350 0.001 0.000 0.252 361 T C -0.709 174.011 174.700 0.032 0.000 1.099 361 T CA 0.149 62.195 62.100 -0.090 0.000 1.063 361 T CB -0.017 68.567 68.868 -0.472 0.000 0.948 361 T HN 0.229 nan 8.240 nan 0.000 0.506 362 P HA 0.023 nan 4.420 nan 0.000 0.215 362 P C 1.810 179.188 177.300 0.130 0.000 1.153 362 P CA 1.582 64.728 63.100 0.075 0.000 0.853 362 P CB -0.287 31.444 31.700 0.051 0.000 0.788 363 A N -0.205 122.616 122.820 0.001 0.000 1.872 363 A HA 0.003 4.323 4.320 0.001 0.000 0.214 363 A C 2.301 179.935 177.584 0.082 0.000 1.187 363 A CA 1.851 53.812 52.037 -0.128 0.000 0.614 363 A CB -1.542 17.162 19.000 -0.493 0.000 0.826 363 A HN 0.176 nan 8.150 nan 0.000 0.442 364 A N -0.999 121.799 122.820 -0.036 0.000 2.015 364 A HA -0.006 4.314 4.320 0.001 0.000 0.219 364 A C 2.214 179.687 177.584 -0.184 0.000 1.163 364 A CA 2.057 53.855 52.037 -0.398 0.000 0.646 364 A CB -1.019 17.470 19.000 -0.851 0.000 0.806 364 A HN 0.421 nan 8.150 nan 0.000 0.448 365 T N -0.303 114.339 114.554 0.148 0.000 2.777 365 T HA -0.105 4.246 4.350 0.001 0.000 0.266 365 T C 1.995 176.861 174.700 0.275 0.000 1.040 365 T CA 1.844 64.095 62.100 0.252 0.000 1.141 365 T CB -0.503 68.489 68.868 0.207 0.000 0.868 365 T HN 0.511 nan 8.240 nan 0.000 0.444 366 T N 2.536 117.265 114.554 0.291 0.000 2.759 366 T HA -0.154 4.197 4.350 0.001 0.000 0.269 366 T C 1.963 176.700 174.700 0.062 0.000 1.042 366 T CA 1.314 63.478 62.100 0.106 0.000 1.140 366 T CB -0.241 68.680 68.868 0.089 0.000 0.864 366 T HN 0.583 nan 8.240 nan 0.000 0.455 367 R N 0.900 121.438 120.500 0.063 0.000 2.323 367 R HA 0.269 4.609 4.340 0.001 0.000 0.198 367 R C 1.568 177.902 176.300 0.057 0.000 0.988 367 R CA 0.891 56.988 56.100 -0.005 0.000 1.041 367 R CB -0.002 30.250 30.300 -0.079 0.000 0.926 367 R HN 0.417 nan 8.270 nan 0.000 0.476 368 G N 0.010 108.813 108.800 0.005 0.000 2.227 368 G HA2 -0.184 3.777 3.960 0.001 0.000 0.168 368 G HA3 -0.184 3.777 3.960 0.001 0.000 0.168 368 G C -0.273 174.374 174.900 -0.422 0.000 1.006 368 G CA -0.585 44.462 45.100 -0.089 0.000 0.684 368 G HN 0.147 nan 8.290 nan 0.000 0.489 369 F N 3.189 122.732 119.950 -0.678 0.000 2.608 369 F HA 0.430 4.957 4.527 0.001 0.000 0.380 369 F C 1.142 176.861 175.800 -0.135 0.000 1.083 369 F CA -0.231 57.425 58.000 -0.574 0.000 1.266 369 F CB 0.640 39.433 39.000 -0.346 0.000 1.076 369 F HN 0.386 nan 8.300 nan 0.000 0.574 370 D N 1.195 121.631 120.400 0.061 0.000 2.627 370 D HA 0.244 4.885 4.640 0.001 0.000 0.259 370 D C 0.638 177.052 176.300 0.191 0.000 1.164 370 D CA -0.479 53.603 54.000 0.137 0.000 1.087 370 D CB 0.196 41.056 40.800 0.101 0.000 1.217 370 D HN 0.371 nan 8.370 nan 0.000 0.630 371 E N -0.598 119.686 120.200 0.140 0.000 2.077 371 E HA -0.152 4.198 4.350 0.001 0.000 0.193 371 E C 1.785 178.458 176.600 0.122 0.000 0.989 371 E CA 1.218 57.701 56.400 0.139 0.000 0.800 371 E CB -0.052 29.697 29.700 0.081 0.000 0.746 371 E HN 0.490 nan 8.360 nan 0.000 0.452 372 K N 0.631 121.077 120.400 0.077 0.000 2.063 372 K HA -0.166 4.154 4.320 0.001 0.000 0.208 372 K C 2.097 178.706 176.600 0.015 0.000 1.048 372 K CA 1.372 57.686 56.287 0.044 0.000 0.928 372 K CB -0.151 32.367 32.500 0.030 0.000 0.713 372 K HN 0.141 nan 8.250 nan 0.000 0.442 373 A N 0.378 123.182 122.820 -0.027 0.000 1.902 373 A HA -0.108 4.213 4.320 0.001 0.000 0.217 373 A C 1.893 179.381 177.584 -0.160 0.000 1.181 373 A CA 1.198 53.105 52.037 -0.217 0.000 0.623 373 A CB -0.712 17.956 19.000 -0.554 0.000 0.818 373 A HN 0.384 nan 8.150 nan 0.000 0.443 374 F N -0.107 119.873 119.950 0.050 0.000 2.407 374 F HA -0.005 4.523 4.527 0.001 0.000 0.299 374 F C 2.242 178.071 175.800 0.047 0.000 1.097 374 F CA 1.360 59.418 58.000 0.096 0.000 1.422 374 F CB -0.050 39.010 39.000 0.100 0.000 1.067 374 F HN 0.433 nan 8.300 nan 0.000 0.539 375 E N 0.311 120.614 120.200 0.172 0.000 2.106 375 E HA -0.261 4.090 4.350 0.001 0.000 0.192 375 E C 2.106 178.744 176.600 0.062 0.000 0.984 375 E CA 1.260 57.723 56.400 0.105 0.000 0.806 375 E CB -0.017 29.727 29.700 0.072 0.000 0.750 375 E HN 0.293 nan 8.360 nan 0.000 0.458 376 E N 0.104 120.317 120.200 0.022 0.000 2.110 376 E HA -0.144 4.207 4.350 0.001 0.000 0.193 376 E C 1.941 178.540 176.600 -0.002 0.000 0.988 376 E CA 1.312 57.707 56.400 -0.008 0.000 0.804 376 E CB -0.225 29.443 29.700 -0.053 0.000 0.745 376 E HN 0.170 nan 8.360 nan 0.000 0.458 377 V N 0.969 120.880 119.914 -0.005 0.000 2.287 377 V HA -0.308 3.813 4.120 0.001 0.000 0.248 377 V C 2.418 178.541 176.094 0.048 0.000 1.053 377 V CA 1.983 64.296 62.300 0.021 0.000 1.027 377 V CB -1.085 30.741 31.823 0.006 0.000 0.646 377 V HN 0.486 nan 8.190 nan 0.000 0.447 378 A N -0.442 122.426 122.820 0.079 0.000 1.908 378 A HA -0.253 4.067 4.320 0.001 0.000 0.218 378 A C 2.295 179.889 177.584 0.017 0.000 1.181 378 A CA 2.048 54.108 52.037 0.040 0.000 0.627 378 A CB -0.446 18.594 19.000 0.065 0.000 0.818 378 A HN 0.558 nan 8.150 nan 0.000 0.445 379 K N -0.554 119.866 120.400 0.034 0.000 2.097 379 K HA -0.019 4.302 4.320 0.001 0.000 0.205 379 K C 1.806 178.423 176.600 0.028 0.000 1.050 379 K CA 1.363 57.673 56.287 0.038 0.000 0.938 379 K CB -0.340 32.181 32.500 0.035 0.000 0.718 379 K HN 0.550 nan 8.250 nan 0.000 0.442 380 I N 1.066 121.645 120.570 0.016 0.000 2.179 380 I HA -0.292 3.878 4.170 0.001 0.000 0.242 380 I C 2.271 178.390 176.117 0.004 0.000 1.088 380 I CA 1.291 62.598 61.300 0.013 0.000 1.357 380 I CB -0.293 37.714 38.000 0.010 0.000 1.051 380 I HN 0.103 nan 8.210 nan 0.000 0.409 381 I N -0.045 120.511 120.570 -0.022 0.000 2.163 381 I HA -0.345 3.826 4.170 0.001 0.000 0.243 381 I C 2.803 178.873 176.117 -0.078 0.000 1.085 381 I CA 1.545 62.800 61.300 -0.076 0.000 1.347 381 I CB -0.355 37.556 38.000 -0.149 0.000 1.044 381 I HN 0.220 nan 8.210 nan 0.000 0.408 382 S N 0.808 116.486 115.700 -0.036 0.000 2.356 382 S HA -0.195 4.276 4.470 0.001 0.000 0.223 382 S C 2.029 176.722 174.600 0.156 0.000 1.032 382 S CA 1.384 59.671 58.200 0.145 0.000 1.005 382 S CB -0.361 62.988 63.200 0.249 0.000 0.867 382 S HN 0.324 nan 8.310 nan 0.000 0.449 383 L N 1.705 122.981 121.223 0.089 0.000 2.012 383 L HA 0.000 4.341 4.340 0.001 0.000 0.210 383 L C 2.453 179.363 176.870 0.067 0.000 1.073 383 L CA 2.263 57.146 54.840 0.072 0.000 0.748 383 L CB -1.079 41.007 42.059 0.046 0.000 0.891 383 L HN 0.344 nan 8.230 nan 0.000 0.431 384 A N -0.933 121.919 122.820 0.054 0.000 1.897 384 A HA -0.075 4.245 4.320 0.001 0.000 0.215 384 A C 2.226 179.850 177.584 0.066 0.000 1.181 384 A CA 1.673 53.738 52.037 0.047 0.000 0.620 384 A CB -0.738 18.280 19.000 0.029 0.000 0.821 384 A HN 0.477 nan 8.150 nan 0.000 0.443 385 L N -0.836 120.443 121.223 0.092 0.000 2.109 385 L HA -0.092 4.249 4.340 0.001 0.000 0.207 385 L C 2.277 179.242 176.870 0.158 0.000 1.086 385 L CA 1.176 56.096 54.840 0.135 0.000 0.760 385 L CB -0.374 41.792 42.059 0.178 0.000 0.910 385 L HN 0.341 nan 8.230 nan 0.000 0.437 386 K N 0.083 120.587 120.400 0.173 0.000 2.439 386 K HA -0.005 4.316 4.320 0.001 0.000 0.197 386 K C 0.294 176.935 176.600 0.068 0.000 1.041 386 K CA 0.565 56.919 56.287 0.113 0.000 0.970 386 K CB 0.102 32.667 32.500 0.108 0.000 0.773 386 K HN 0.328 nan 8.250 nan 0.000 0.479 387 N N 0.241 118.980 118.700 0.065 0.000 2.588 387 N HA 0.002 4.742 4.740 0.001 0.000 0.298 387 N C 0.260 175.794 175.510 0.040 0.000 1.718 387 N CA 0.084 53.160 53.050 0.045 0.000 0.888 387 N CB 1.386 39.898 38.487 0.041 0.000 1.389 387 N HN 0.031 nan 8.380 nan 0.000 0.491 388 S N -0.069 115.657 115.700 0.044 0.000 2.507 388 S HA -0.005 4.465 4.470 0.001 0.000 0.235 388 S C 1.173 175.791 174.600 0.030 0.000 0.988 388 S CA 0.811 59.035 58.200 0.040 0.000 0.944 388 S CB 0.003 63.229 63.200 0.044 0.000 0.762 388 S HN 0.191 nan 8.310 nan 0.000 0.526 389 K N 0.971 121.387 120.400 0.027 0.000 2.455 389 K HA 0.247 4.567 4.320 0.001 0.000 0.206 389 K C -0.614 175.997 176.600 0.019 0.000 1.027 389 K CA -0.062 56.238 56.287 0.022 0.000 1.113 389 K CB 0.455 32.966 32.500 0.020 0.000 0.850 389 K HN 0.204 nan 8.250 nan 0.000 0.503 390 D N 1.188 121.600 120.400 0.021 0.000 2.461 390 D HA 0.026 4.667 4.640 0.001 0.000 0.240 390 D C 0.525 176.836 176.300 0.018 0.000 1.094 390 D CA -0.070 53.941 54.000 0.019 0.000 0.868 390 D CB 1.518 42.330 40.800 0.020 0.000 1.062 390 D HN -0.071 nan 8.370 nan 0.000 0.530 391 E N 2.822 123.031 120.200 0.015 0.000 2.153 391 E HA -0.206 4.145 4.350 0.001 0.000 0.194 391 E C 1.443 178.051 176.600 0.013 0.000 0.988 391 E CA 1.321 57.729 56.400 0.014 0.000 0.811 391 E CB 0.178 29.886 29.700 0.012 0.000 0.746 391 E HN 0.608 nan 8.360 nan 0.000 0.466 392 E N 0.402 120.609 120.200 0.012 0.000 2.058 392 E HA -0.194 4.156 4.350 0.001 0.000 0.194 392 E C 1.710 178.318 176.600 0.013 0.000 0.997 392 E CA 1.694 58.101 56.400 0.011 0.000 0.801 392 E CB 0.003 29.710 29.700 0.011 0.000 0.746 392 E HN 0.160 nan 8.360 nan 0.000 0.450 393 K N -0.305 120.105 120.400 0.016 0.000 2.167 393 K HA 0.009 4.329 4.320 0.001 0.000 0.203 393 K C 2.138 178.750 176.600 0.020 0.000 1.052 393 K CA 0.832 57.131 56.287 0.019 0.000 0.956 393 K CB 0.010 32.525 32.500 0.024 0.000 0.735 393 K HN 0.182 nan 8.250 nan 0.000 0.451 394 L N 0.931 122.166 121.223 0.020 0.000 2.093 394 L HA -0.186 4.155 4.340 0.001 0.000 0.208 394 L C 2.485 179.364 176.870 0.016 0.000 1.085 394 L CA 0.974 55.826 54.840 0.019 0.000 0.755 394 L CB -0.337 41.734 42.059 0.020 0.000 0.904 394 L HN 0.184 nan 8.230 nan 0.000 0.435 395 Q N -0.023 119.785 119.800 0.013 0.000 2.119 395 Q HA -0.214 4.127 4.340 0.001 0.000 0.201 395 Q C 2.190 178.195 176.000 0.009 0.000 0.972 395 Q CA 1.432 57.241 55.803 0.010 0.000 0.847 395 Q CB -0.222 28.522 28.738 0.009 0.000 0.903 395 Q HN 0.610 nan 8.270 nan 0.000 0.433 396 Q N 0.156 119.962 119.800 0.010 0.000 2.096 396 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 396 Q C 2.086 178.091 176.000 0.009 0.000 0.982 396 Q CA 1.507 57.316 55.803 0.009 0.000 0.850 396 Q CB -0.217 28.527 28.738 0.011 0.000 0.901 396 Q HN 0.379 nan 8.270 nan 0.000 0.422 397 A N 1.374 124.202 122.820 0.013 0.000 1.877 397 A HA -0.250 4.070 4.320 0.001 0.000 0.216 397 A C 1.995 179.586 177.584 0.012 0.000 1.186 397 A CA 1.709 53.755 52.037 0.014 0.000 0.620 397 A CB -0.481 18.530 19.000 0.018 0.000 0.822 397 A HN 0.212 nan 8.150 nan 0.000 0.443 398 K N -0.301 120.106 120.400 0.012 0.000 2.063 398 K HA -0.216 4.104 4.320 0.001 0.000 0.208 398 K C 1.936 178.540 176.600 0.008 0.000 1.048 398 K CA 1.896 58.190 56.287 0.012 0.000 0.928 398 K CB -0.171 32.335 32.500 0.011 0.000 0.713 398 K HN 0.663 nan 8.250 nan 0.000 0.442 399 E N -0.379 119.823 120.200 0.004 0.000 2.150 399 E HA -0.152 4.198 4.350 0.001 0.000 0.193 399 E C 2.103 178.700 176.600 -0.005 0.000 0.985 399 E CA 0.920 57.319 56.400 -0.001 0.000 0.814 399 E CB 0.082 29.781 29.700 -0.002 0.000 0.752 399 E HN 0.239 nan 8.360 nan 0.000 0.466 400 R N 0.265 120.763 120.500 -0.003 0.000 2.115 400 R HA -0.039 4.301 4.340 0.001 0.000 0.226 400 R C 2.374 178.670 176.300 -0.007 0.000 1.100 400 R CA 0.583 56.678 56.100 -0.010 0.000 0.980 400 R CB -0.129 30.167 30.300 -0.007 0.000 0.875 400 R HN 0.017 nan 8.270 nan 0.000 0.445 401 V N 1.151 121.070 119.914 0.008 0.000 2.287 401 V HA -0.283 3.838 4.120 0.001 0.000 0.248 401 V C 2.411 178.520 176.094 0.025 0.000 1.053 401 V CA 2.112 64.428 62.300 0.026 0.000 1.027 401 V CB -0.687 31.156 31.823 0.033 0.000 0.646 401 V HN 0.417 nan 8.190 nan 0.000 0.447 402 A N -0.557 122.269 122.820 0.010 0.000 1.933 402 A HA -0.223 4.098 4.320 0.001 0.000 0.218 402 A C 2.277 179.855 177.584 -0.010 0.000 1.175 402 A CA 1.786 53.825 52.037 0.003 0.000 0.628 402 A CB -0.420 18.579 19.000 -0.003 0.000 0.814 402 A HN 0.550 nan 8.150 nan 0.000 0.444 403 K N -0.454 119.932 120.400 -0.022 0.000 2.063 403 K HA -0.112 4.209 4.320 0.001 0.000 0.208 403 K C 1.842 178.401 176.600 -0.068 0.000 1.048 403 K CA 1.522 57.780 56.287 -0.048 0.000 0.928 403 K CB -0.416 32.051 32.500 -0.054 0.000 0.713 403 K HN 0.482 nan 8.250 nan 0.000 0.442 404 L N 0.779 121.974 121.223 -0.048 0.000 2.109 404 L HA -0.149 4.192 4.340 0.001 0.000 0.207 404 L C 2.773 179.695 176.870 0.085 0.000 1.086 404 L CA 1.517 56.325 54.840 -0.052 0.000 0.760 404 L CB -0.804 41.202 42.059 -0.087 0.000 0.910 404 L HN 0.380 nan 8.230 nan 0.000 0.437 405 T N -2.874 111.742 114.554 0.103 0.000 2.821 405 T HA -0.082 4.268 4.350 0.001 0.000 0.267 405 T C 1.902 176.629 174.700 0.046 0.000 1.046 405 T CA 0.875 63.044 62.100 0.116 0.000 1.139 405 T CB -0.294 68.614 68.868 0.067 0.000 0.871 405 T HN 0.279 nan 8.240 nan 0.000 0.454 406 A N 1.547 124.363 122.820 -0.007 0.000 1.929 406 A HA 0.006 4.327 4.320 0.001 0.000 0.216 406 A C 2.310 179.838 177.584 -0.094 0.000 1.176 406 A CA 1.562 53.574 52.037 -0.041 0.000 0.628 406 A CB -0.732 18.239 19.000 -0.048 0.000 0.816 406 A HN 0.679 nan 8.150 nan 0.000 0.444 407 E N -1.728 118.368 120.200 -0.173 0.000 2.106 407 E HA -0.144 4.206 4.350 0.001 0.000 0.192 407 E C -0.447 175.852 176.600 -0.501 0.000 0.984 407 E CA 0.730 56.886 56.400 -0.405 0.000 0.806 407 E CB -0.026 29.308 29.700 -0.610 0.000 0.750 407 E HN 0.646 nan 8.360 nan 0.000 0.458 408 Y N 0.957 121.263 120.300 0.010 0.000 2.747 408 Y HA 0.334 4.884 4.550 0.001 0.000 0.362 408 Y C -2.330 173.590 175.900 0.034 0.000 1.026 408 Y CA -3.119 55.020 58.100 0.065 0.000 1.135 408 Y CB 0.817 39.406 38.460 0.215 0.000 1.175 408 Y HN 0.056 nan 8.280 nan 0.000 0.643 409 P HA 0.029 nan 4.420 nan 0.000 0.272 409 P C -0.271 177.024 177.300 -0.008 0.000 1.223 409 P CA -0.288 62.833 63.100 0.034 0.000 0.784 409 P CB 1.454 33.174 31.700 0.033 0.000 0.923 410 L N 4.646 125.817 121.223 -0.087 0.000 2.331 410 L HA 0.275 4.616 4.340 0.001 0.000 0.278 410 L C -0.204 176.721 176.870 0.091 0.000 1.106 410 L CA 0.345 55.057 54.840 -0.213 0.000 0.824 410 L CB -1.009 40.844 42.059 -0.343 0.000 1.142 410 L HN 0.330 nan 8.230 nan 0.000 0.443 411 Y N 0.000 120.333 120.300 0.055 0.000 2.660 411 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 411 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 411 Y CB 0.000 38.528 38.460 0.113 0.000 1.050 411 Y HN 0.000 nan 8.280 nan 0.000 0.758