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 2v4e_1_G DATA FIRST_RESID 6 DATA SEQUENCE NVIKPFMRFK VHMEGSVNGH EFEIEGEGEG KPYEGTQTAK LQVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYTKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GTFIYHVKFI GVNFPSDGPV MQKKTLGWEP STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKGGGHYLC EFKSIYMAKK PVKLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTVVEQYE RTEARHHLFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.550 175.510 0.067 0.000 1.280 6 N CA 0.000 53.091 53.050 0.068 0.000 0.885 6 N CB 0.000 38.525 38.487 0.063 0.000 1.341 7 V N 0.057 120.020 119.914 0.082 0.000 2.725 7 V HA 0.480 4.602 4.120 0.002 0.000 0.247 7 V C 0.969 177.075 176.094 0.021 0.000 1.058 7 V CA 0.509 62.843 62.300 0.057 0.000 1.080 7 V CB -0.467 31.411 31.823 0.091 0.000 0.713 7 V HN 0.195 nan 8.190 nan 0.000 0.465 8 I N 2.300 122.910 120.570 0.066 0.000 2.441 8 I HA 0.355 4.526 4.170 0.002 0.000 0.287 8 I C 0.379 176.605 176.117 0.182 0.000 1.049 8 I CA 0.272 61.597 61.300 0.041 0.000 1.381 8 I CB 0.468 38.476 38.000 0.014 0.000 1.409 8 I HN 0.069 nan 8.210 nan 0.000 0.523 9 K N 7.248 127.718 120.400 0.118 0.000 2.185 9 K HA 0.438 4.760 4.320 0.002 0.000 0.240 9 K C -1.782 175.003 176.600 0.307 0.000 0.983 9 K CA -2.230 54.162 56.287 0.175 0.000 0.873 9 K CB 0.374 32.924 32.500 0.085 0.000 1.118 9 K HN 0.053 nan 8.250 nan 0.000 0.441 10 P HA -0.161 nan 4.420 nan 0.000 0.218 10 P C -0.237 177.286 177.300 0.372 0.000 1.147 10 P CA 1.381 64.664 63.100 0.305 0.000 0.827 10 P CB 0.123 31.922 31.700 0.165 0.000 0.778 11 F N -0.987 119.045 119.950 0.138 0.000 2.574 11 F HA 0.537 5.065 4.527 0.002 0.000 0.313 11 F C -1.077 174.771 175.800 0.080 0.000 1.130 11 F CA -0.965 57.116 58.000 0.136 0.000 0.936 11 F CB 1.222 40.282 39.000 0.100 0.000 1.219 11 F HN -0.384 nan 8.300 nan 0.000 0.445 12 M N 5.228 124.607 119.600 -0.368 0.000 2.593 12 M HA 0.514 4.995 4.480 0.002 0.000 0.290 12 M C -1.061 175.022 176.300 -0.363 0.000 1.244 12 M CA -0.635 54.468 55.300 -0.328 0.000 0.857 12 M CB 3.029 35.375 32.600 -0.423 0.000 1.738 12 M HN 0.632 nan 8.290 nan 0.000 0.461 13 R N 1.039 121.387 120.500 -0.253 0.000 2.732 13 R HA 0.829 5.170 4.340 0.002 0.000 0.278 13 R C -1.237 175.050 176.300 -0.022 0.000 0.976 13 R CA -0.559 55.443 56.100 -0.164 0.000 0.963 13 R CB 2.096 32.317 30.300 -0.132 0.000 1.150 13 R HN 0.610 nan 8.270 nan 0.000 0.478 14 F N -1.154 118.773 119.950 -0.039 0.000 2.576 14 F HA 0.631 5.159 4.527 0.002 0.000 0.313 14 F C -1.061 174.653 175.800 -0.143 0.000 1.078 14 F CA -1.207 56.725 58.000 -0.114 0.000 0.921 14 F CB 1.539 40.430 39.000 -0.182 0.000 1.232 14 F HN 0.140 nan 8.300 nan 0.000 0.459 15 K N 2.446 122.882 120.400 0.059 0.000 2.259 15 K HA 0.759 5.080 4.320 0.002 0.000 0.252 15 K C -1.736 174.975 176.600 0.186 0.000 0.936 15 K CA -1.218 55.116 56.287 0.079 0.000 0.810 15 K CB 2.731 35.251 32.500 0.033 0.000 1.143 15 K HN 0.659 nan 8.250 nan 0.000 0.427 16 V N 2.720 122.814 119.914 0.301 0.000 2.789 16 V HA 0.356 4.478 4.120 0.002 0.000 0.311 16 V C -1.809 174.514 176.094 0.381 0.000 1.073 16 V CA -0.573 61.985 62.300 0.429 0.000 0.921 16 V CB 1.833 34.059 31.823 0.672 0.000 1.009 16 V HN 0.900 nan 8.190 nan 0.000 0.426 17 H N 5.796 125.053 119.070 0.311 0.000 2.906 17 H HA 0.601 5.158 4.556 0.002 0.000 0.324 17 H C -0.752 174.766 175.328 0.317 0.000 0.973 17 H CA -0.560 55.675 56.048 0.312 0.000 1.321 17 H CB 1.502 31.487 29.762 0.373 0.000 1.535 17 H HN 0.741 nan 8.280 nan 0.000 0.518 18 M N 4.614 124.492 119.600 0.462 0.000 2.294 18 M HA 0.373 4.855 4.480 0.002 0.000 0.335 18 M C -1.294 175.213 176.300 0.345 0.000 1.079 18 M CA -0.424 55.118 55.300 0.404 0.000 0.982 18 M CB 1.247 34.094 32.600 0.412 0.000 1.651 18 M HN 0.661 nan 8.290 nan 0.000 0.437 19 E N 3.302 123.646 120.200 0.241 0.000 2.129 19 E HA 0.601 4.952 4.350 0.002 0.000 0.268 19 E C -0.524 176.046 176.600 -0.049 0.000 0.900 19 E CA -0.552 55.904 56.400 0.094 0.000 0.755 19 E CB 1.998 31.746 29.700 0.080 0.000 1.117 19 E HN 0.889 nan 8.360 nan 0.000 0.410 20 G N 0.951 109.530 108.800 -0.369 0.000 3.042 20 G HA2 0.642 4.604 3.960 0.002 0.000 0.278 20 G HA3 0.642 4.604 3.960 0.002 0.000 0.278 20 G C -1.093 173.253 174.900 -0.923 0.000 1.371 20 G CA -0.572 44.185 45.100 -0.572 0.000 1.009 20 G HN 0.343 nan 8.290 nan 0.000 0.523 21 S N -1.814 113.636 115.700 -0.417 0.000 2.542 21 S HA 0.597 5.069 4.470 0.002 0.000 0.276 21 S C -1.795 172.921 174.600 0.194 0.000 1.148 21 S CA -0.478 57.640 58.200 -0.136 0.000 0.886 21 S CB 1.781 64.941 63.200 -0.066 0.000 1.109 21 S HN 0.944 nan 8.310 nan 0.000 0.458 22 V N 4.512 124.574 119.914 0.247 0.000 2.612 22 V HA 0.505 4.626 4.120 0.002 0.000 0.301 22 V C -0.470 175.689 176.094 0.108 0.000 1.059 22 V CA -0.799 61.522 62.300 0.035 0.000 0.886 22 V CB 1.509 32.983 31.823 -0.581 0.000 1.007 22 V HN 1.052 nan 8.190 nan 0.000 0.426 23 N N 3.963 122.736 118.700 0.121 0.000 2.714 23 N HA -0.212 4.529 4.740 0.002 0.000 0.252 23 N C 1.112 176.707 175.510 0.142 0.000 1.014 23 N CA 2.038 55.170 53.050 0.136 0.000 0.735 23 N CB -0.911 37.655 38.487 0.133 0.000 0.924 23 N HN 1.521 nan 8.380 nan 0.000 0.540 24 G N -1.310 107.566 108.800 0.127 0.000 2.336 24 G HA2 -0.365 3.597 3.960 0.002 0.000 0.233 24 G HA3 -0.365 3.597 3.960 0.002 0.000 0.233 24 G C -0.054 174.935 174.900 0.148 0.000 1.053 24 G CA 0.417 45.585 45.100 0.114 0.000 0.625 24 G HN 0.802 nan 8.290 nan 0.000 0.511 25 H N 2.366 121.520 119.070 0.140 0.000 2.911 25 H HA 0.603 5.160 4.556 0.002 0.000 0.273 25 H C 0.653 176.133 175.328 0.253 0.000 1.157 25 H CA -0.214 55.955 56.048 0.201 0.000 1.402 25 H CB 0.198 30.118 29.762 0.263 0.000 1.463 25 H HN 0.495 nan 8.280 nan 0.000 0.475 26 E N 3.577 123.786 120.200 0.014 0.000 2.391 26 E HA 0.235 4.586 4.350 0.002 0.000 0.255 26 E C -0.810 175.880 176.600 0.149 0.000 1.187 26 E CA -0.030 56.339 56.400 -0.051 0.000 0.941 26 E CB 0.825 30.463 29.700 -0.104 0.000 1.010 26 E HN 0.525 nan 8.360 nan 0.000 0.458 27 F N -2.063 117.986 119.950 0.164 0.000 2.769 27 F HA 0.455 4.984 4.527 0.002 0.000 0.313 27 F C -1.164 174.732 175.800 0.161 0.000 1.146 27 F CA -1.073 57.040 58.000 0.188 0.000 0.934 27 F CB 0.985 40.156 39.000 0.285 0.000 1.283 27 F HN 0.233 nan 8.300 nan 0.000 0.443 28 E N 1.641 122.078 120.200 0.394 0.000 2.256 28 E HA 0.808 5.160 4.350 0.002 0.000 0.267 28 E C -1.427 175.370 176.600 0.327 0.000 0.892 28 E CA -0.993 55.586 56.400 0.298 0.000 0.775 28 E CB 3.228 33.026 29.700 0.163 0.000 1.207 28 E HN 0.628 nan 8.360 nan 0.000 0.420 29 I N 1.607 122.352 120.570 0.292 0.000 2.722 29 I HA 0.303 4.474 4.170 0.002 0.000 0.295 29 I C -0.940 175.265 176.117 0.146 0.000 1.161 29 I CA -0.630 60.830 61.300 0.267 0.000 1.032 29 I CB 2.428 40.694 38.000 0.444 0.000 1.244 29 I HN 0.427 nan 8.210 nan 0.000 0.421 30 E N 2.461 122.704 120.200 0.071 0.000 2.256 30 E HA 0.849 5.200 4.350 0.002 0.000 0.267 30 E C -0.779 175.835 176.600 0.023 0.000 0.892 30 E CA -0.500 55.910 56.400 0.016 0.000 0.775 30 E CB 2.338 32.016 29.700 -0.038 0.000 1.207 30 E HN 0.758 nan 8.360 nan 0.000 0.420 31 G N 1.778 110.608 108.800 0.050 0.000 2.623 31 G HA2 0.555 4.517 3.960 0.002 0.000 0.290 31 G HA3 0.555 4.517 3.960 0.002 0.000 0.290 31 G C -1.609 173.305 174.900 0.022 0.000 1.437 31 G CA -0.787 44.321 45.100 0.013 0.000 0.798 31 G HN 0.552 nan 8.290 nan 0.000 0.488 32 E N -1.130 119.019 120.200 -0.086 0.000 2.356 32 E HA 0.782 5.133 4.350 0.002 0.000 0.275 32 E C -0.238 176.032 176.600 -0.550 0.000 0.904 32 E CA -1.083 55.158 56.400 -0.265 0.000 0.757 32 E CB 2.465 32.055 29.700 -0.183 0.000 1.232 32 E HN 1.178 nan 8.360 nan 0.000 0.442 33 G N 0.767 108.848 108.800 -1.198 0.000 2.645 33 G HA2 0.623 4.584 3.960 0.002 0.000 0.292 33 G HA3 0.623 4.584 3.960 0.002 0.000 0.292 33 G C -1.652 172.649 174.900 -0.999 0.000 1.415 33 G CA -0.640 43.684 45.100 -1.294 0.000 0.785 33 G HN 0.816 nan 8.290 nan 0.000 0.483 34 E N -1.782 118.123 120.200 -0.492 0.000 2.416 34 E HA 0.700 5.052 4.350 0.002 0.000 0.280 34 E C -0.263 176.201 176.600 -0.227 0.000 1.055 34 E CA -0.646 55.560 56.400 -0.323 0.000 0.825 34 E CB 1.630 31.195 29.700 -0.226 0.000 1.312 34 E HN 1.906 nan 8.360 nan 0.000 0.452 35 G N 0.617 109.253 108.800 -0.274 0.000 2.344 35 G HA2 0.277 4.238 3.960 0.002 0.000 0.282 35 G HA3 0.277 4.238 3.960 0.002 0.000 0.282 35 G C -1.726 173.313 174.900 0.231 0.000 1.281 35 G CA -1.041 44.078 45.100 0.032 0.000 0.877 35 G HN 0.365 nan 8.290 nan 0.000 0.494 36 K N 1.508 122.136 120.400 0.380 0.000 2.404 36 K HA 0.420 4.742 4.320 0.002 0.000 0.257 36 K C -1.935 174.857 176.600 0.319 0.000 1.026 36 K CA -1.792 54.711 56.287 0.360 0.000 0.951 36 K CB 2.761 35.461 32.500 0.333 0.000 1.203 36 K HN 0.056 nan 8.250 nan 0.000 0.446 37 P HA -0.169 nan 4.420 nan 0.000 0.218 37 P C 0.236 177.397 177.300 -0.232 0.000 1.148 37 P CA 1.286 64.245 63.100 -0.235 0.000 0.822 37 P CB 0.121 31.503 31.700 -0.530 0.000 0.784 38 Y N -0.889 119.455 120.300 0.074 0.000 2.500 38 Y HA 0.097 4.648 4.550 0.002 0.000 0.270 38 Y C 1.941 177.892 175.900 0.085 0.000 1.134 38 Y CA 0.522 58.663 58.100 0.069 0.000 1.293 38 Y CB -0.325 38.169 38.460 0.057 0.000 1.063 38 Y HN 0.046 nan 8.280 nan 0.000 0.534 39 E N -0.901 119.438 120.200 0.232 0.000 2.460 39 E HA 0.183 4.535 4.350 0.002 0.000 0.200 39 E C 1.348 178.036 176.600 0.146 0.000 1.011 39 E CA 0.421 56.929 56.400 0.180 0.000 0.912 39 E CB 0.496 30.311 29.700 0.192 0.000 0.953 39 E HN 0.388 nan 8.360 nan 0.000 0.494 40 G N 2.814 111.704 108.800 0.150 0.000 2.198 40 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 40 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 40 G C 0.289 175.240 174.900 0.085 0.000 1.042 40 G CA 0.791 45.960 45.100 0.114 0.000 0.791 40 G HN 0.328 nan 8.290 nan 0.000 0.502 41 T N -2.670 111.967 114.554 0.137 0.000 2.856 41 T HA 0.788 5.140 4.350 0.002 0.000 0.283 41 T C -0.591 174.149 174.700 0.067 0.000 1.008 41 T CA 0.232 62.381 62.100 0.082 0.000 0.997 41 T CB 2.486 71.509 68.868 0.258 0.000 0.992 41 T HN 1.471 nan 8.240 nan 0.000 0.454 42 Q N 0.470 120.220 119.800 -0.083 0.000 2.578 42 Q HA 0.625 4.967 4.340 0.002 0.000 0.284 42 Q C -1.589 174.436 176.000 0.042 0.000 0.960 42 Q CA -1.136 54.620 55.803 -0.079 0.000 0.809 42 Q CB 1.583 30.096 28.738 -0.374 0.000 1.462 42 Q HN 0.867 nan 8.270 nan 0.000 0.392 43 T N -1.416 113.205 114.554 0.112 0.000 2.906 43 T HA 0.969 5.320 4.350 0.002 0.000 0.295 43 T C -0.786 173.982 174.700 0.112 0.000 1.075 43 T CA -0.278 61.926 62.100 0.174 0.000 1.005 43 T CB 1.919 70.894 68.868 0.180 0.000 1.136 43 T HN 1.131 nan 8.240 nan 0.000 0.498 44 A N 1.162 124.061 122.820 0.131 0.000 2.594 44 A HA 0.780 5.101 4.320 0.002 0.000 0.295 44 A C -1.130 176.472 177.584 0.030 0.000 1.071 44 A CA -0.993 51.087 52.037 0.071 0.000 0.685 44 A CB 1.755 20.936 19.000 0.301 0.000 1.285 44 A HN 0.918 nan 8.150 nan 0.000 0.405 45 K N 1.735 122.109 120.400 -0.044 0.000 2.274 45 K HA 0.629 4.951 4.320 0.002 0.000 0.262 45 K C -1.587 174.961 176.600 -0.087 0.000 0.961 45 K CA -0.623 55.628 56.287 -0.061 0.000 0.833 45 K CB 0.856 33.314 32.500 -0.069 0.000 1.102 45 K HN 0.525 nan 8.250 nan 0.000 0.436 46 L N 4.849 126.003 121.223 -0.115 0.000 2.362 46 L HA 0.374 4.715 4.340 0.002 0.000 0.275 46 L C -0.529 176.288 176.870 -0.089 0.000 0.998 46 L CA -0.653 54.101 54.840 -0.144 0.000 0.820 46 L CB 1.671 43.591 42.059 -0.232 0.000 1.270 46 L HN 0.712 nan 8.230 nan 0.000 0.415 47 Q N 2.521 122.303 119.800 -0.030 0.000 2.330 47 Q HA 0.467 4.808 4.340 0.002 0.000 0.269 47 Q C -0.880 175.162 176.000 0.069 0.000 1.022 47 Q CA -0.788 55.012 55.803 -0.006 0.000 0.796 47 Q CB 2.615 31.342 28.738 -0.019 0.000 1.271 47 Q HN 0.274 nan 8.270 nan 0.000 0.450 48 V N 3.686 123.657 119.914 0.094 0.000 2.381 48 V HA 0.007 4.129 4.120 0.002 0.000 0.257 48 V C 1.399 177.555 176.094 0.103 0.000 1.057 48 V CA 0.716 63.103 62.300 0.145 0.000 1.013 48 V CB 0.016 31.925 31.823 0.144 0.000 1.069 48 V HN 0.989 nan 8.190 nan 0.000 0.484 49 T N 1.360 115.977 114.554 0.105 0.000 3.100 49 T HA 0.184 4.536 4.350 0.002 0.000 0.253 49 T C 0.467 175.221 174.700 0.090 0.000 1.118 49 T CA 0.148 62.291 62.100 0.073 0.000 1.058 49 T CB 0.266 69.158 68.868 0.041 0.000 0.953 49 T HN 0.510 nan 8.240 nan 0.000 0.515 50 K N -0.745 119.736 120.400 0.135 0.000 2.598 50 K HA 0.451 4.773 4.320 0.002 0.000 0.271 50 K C 0.265 176.993 176.600 0.214 0.000 0.947 50 K CA -0.054 56.319 56.287 0.143 0.000 0.854 50 K CB 1.144 33.719 32.500 0.126 0.000 1.401 50 K HN 0.111 nan 8.250 nan 0.000 0.415 51 G N 1.072 109.987 108.800 0.192 0.000 2.168 51 G HA2 -0.237 3.725 3.960 0.002 0.000 0.257 51 G HA3 -0.237 3.725 3.960 0.002 0.000 0.257 51 G C 0.265 175.372 174.900 0.345 0.000 0.997 51 G CA 0.324 45.590 45.100 0.277 0.000 0.708 51 G HN 0.812 nan 8.290 nan 0.000 0.520 52 G N -0.017 108.904 108.800 0.201 0.000 2.504 52 G HA2 0.720 4.681 3.960 0.002 0.000 0.288 52 G HA3 0.720 4.681 3.960 0.002 0.000 0.288 52 G C -1.221 173.734 174.900 0.091 0.000 1.182 52 G CA -0.405 44.765 45.100 0.117 0.000 0.894 52 G HN 0.356 nan 8.290 nan 0.000 0.521 53 P HA 0.325 nan 4.420 nan 0.000 0.277 53 P C -0.311 176.921 177.300 -0.112 0.000 1.240 53 P CA -0.536 62.549 63.100 -0.025 0.000 0.798 53 P CB 1.329 33.011 31.700 -0.030 0.000 0.979 54 L N 3.818 124.894 121.223 -0.244 0.000 2.416 54 L HA 0.182 4.523 4.340 0.002 0.000 0.272 54 L C -1.150 175.408 176.870 -0.520 0.000 1.161 54 L CA -1.309 53.209 54.840 -0.537 0.000 0.845 54 L CB 0.374 41.843 42.059 -0.983 0.000 1.119 54 L HN 0.348 nan 8.230 nan 0.000 0.464 55 P HA 0.118 nan 4.420 nan 0.000 0.258 55 P C -0.768 176.438 177.300 -0.157 0.000 1.416 55 P CA 0.124 63.065 63.100 -0.265 0.000 0.927 55 P CB -0.114 31.469 31.700 -0.195 0.000 1.444 56 F N -1.923 117.883 119.950 -0.239 0.000 2.629 56 F HA 0.827 5.355 4.527 0.002 0.000 0.316 56 F C -0.541 175.093 175.800 -0.276 0.000 1.081 56 F CA -2.363 55.479 58.000 -0.264 0.000 0.954 56 F CB 0.468 39.285 39.000 -0.305 0.000 1.337 56 F HN -0.180 nan 8.300 nan 0.000 0.474 57 A N 2.690 125.474 122.820 -0.061 0.000 2.488 57 A HA 0.064 4.385 4.320 0.002 0.000 0.249 57 A C 0.732 178.260 177.584 -0.094 0.000 1.083 57 A CA -0.218 51.713 52.037 -0.177 0.000 0.768 57 A CB -0.223 18.674 19.000 -0.171 0.000 1.017 57 A HN 1.099 nan 8.150 nan 0.000 0.496 58 W N 2.775 123.824 121.300 -0.418 0.000 2.363 58 W HA -0.165 4.496 4.660 0.002 0.000 0.296 58 W C 0.561 177.080 176.519 0.001 0.000 1.212 58 W CA 2.012 59.207 57.345 -0.250 0.000 1.260 58 W CB -0.193 29.059 29.460 -0.346 0.000 1.131 58 W HN 0.857 nan 8.180 nan 0.000 0.530 59 D N 1.357 121.776 120.400 0.031 0.000 2.149 59 D HA -0.281 4.360 4.640 0.002 0.000 0.194 59 D C 2.084 178.519 176.300 0.225 0.000 1.001 59 D CA 2.491 56.530 54.000 0.064 0.000 0.849 59 D CB -0.761 39.911 40.800 -0.214 0.000 0.939 59 D HN 0.489 nan 8.370 nan 0.000 0.449 60 I N -1.447 119.231 120.570 0.180 0.000 2.567 60 I HA -0.187 3.984 4.170 0.002 0.000 0.257 60 I C 1.982 178.256 176.117 0.262 0.000 1.184 60 I CA 1.004 62.563 61.300 0.433 0.000 1.451 60 I CB -0.199 37.984 38.000 0.305 0.000 1.089 60 I HN -0.058 nan 8.210 nan 0.000 0.441 61 L N 1.244 122.365 121.223 -0.170 0.000 2.162 61 L HA -0.073 4.269 4.340 0.002 0.000 0.205 61 L C 3.005 179.617 176.870 -0.431 0.000 1.086 61 L CA 1.217 55.727 54.840 -0.551 0.000 0.778 61 L CB -0.677 40.800 42.059 -0.970 0.000 0.928 61 L HN 0.435 nan 8.230 nan 0.000 0.446 62 S N 0.462 116.078 115.700 -0.139 0.000 2.402 62 S HA -0.095 4.376 4.470 0.002 0.000 0.233 62 S C -0.853 173.868 174.600 0.202 0.000 1.030 62 S CA 0.908 59.253 58.200 0.242 0.000 1.003 62 S CB -1.767 61.746 63.200 0.521 0.000 0.813 62 S HN 0.287 nan 8.310 nan 0.000 0.477 63 P HA 0.188 nan 4.420 nan 0.000 0.253 63 P C 0.551 177.876 177.300 0.041 0.000 1.260 63 P CA 0.337 63.467 63.100 0.049 0.000 0.800 63 P CB 0.117 31.817 31.700 -0.000 0.000 1.162 64 Q N -1.545 118.233 119.800 -0.037 0.000 2.319 64 Q HA 0.189 4.531 4.340 0.002 0.000 0.209 64 Q C 0.497 176.471 176.000 -0.044 0.000 0.884 64 Q CA 0.220 56.065 55.803 0.070 0.000 0.938 64 Q CB -0.294 28.440 28.738 -0.007 0.000 1.098 64 Q HN 0.253 nan 8.270 nan 0.000 0.517 70 K N 0.770 121.152 120.400 -0.031 0.000 2.525 70 K HA 0.154 4.476 4.320 0.002 0.000 0.192 70 K C 1.645 178.176 176.600 -0.115 0.000 1.029 70 K CA 0.327 56.545 56.287 -0.113 0.000 1.029 70 K CB -0.175 32.137 32.500 -0.314 0.000 0.814 70 K HN 0.435 nan 8.250 nan 0.000 0.503 71 V N 0.537 120.423 119.914 -0.047 0.000 2.759 71 V HA -0.173 3.949 4.120 0.002 0.000 0.256 71 V C 0.298 176.229 176.094 -0.272 0.000 1.080 71 V CA 1.076 63.267 62.300 -0.183 0.000 1.101 71 V CB -0.413 31.260 31.823 -0.249 0.000 0.698 71 V HN 0.205 nan 8.190 nan 0.000 0.477 72 Y N 1.636 121.877 120.300 -0.099 0.000 2.830 72 Y HA 0.375 4.926 4.550 0.002 0.000 0.371 72 Y C 0.768 176.631 175.900 -0.061 0.000 1.246 72 Y CA 0.192 58.259 58.100 -0.056 0.000 1.890 72 Y CB -0.114 38.345 38.460 -0.002 0.000 1.995 72 Y HN 0.251 nan 8.280 nan 0.000 0.430 73 T N -1.500 113.076 114.554 0.037 0.000 2.886 73 T HA 0.325 4.676 4.350 0.002 0.000 0.292 73 T C -0.855 173.890 174.700 0.076 0.000 1.012 73 T CA -1.251 60.870 62.100 0.035 0.000 0.982 73 T CB 1.587 70.448 68.868 -0.011 0.000 1.018 73 T HN 0.340 nan 8.240 nan 0.000 0.451 74 K N 2.552 122.970 120.400 0.031 0.000 2.416 74 K HA 0.186 4.507 4.320 0.002 0.000 0.283 74 K C -1.040 175.537 176.600 -0.037 0.000 1.037 74 K CA -0.132 56.181 56.287 0.045 0.000 0.995 74 K CB 0.101 32.621 32.500 0.034 0.000 0.938 74 K HN 0.750 nan 8.250 nan 0.000 0.475 75 H N 4.227 123.270 119.070 -0.044 0.000 2.547 75 H HA 0.308 4.866 4.556 0.002 0.000 0.342 75 H C -2.039 173.250 175.328 -0.065 0.000 1.048 75 H CA -1.487 54.504 56.048 -0.096 0.000 1.204 75 H CB 1.308 31.000 29.762 -0.116 0.000 1.493 75 H HN 0.604 nan 8.280 nan 0.000 0.511 76 P HA 0.067 nan 4.420 nan 0.000 0.272 76 P C 0.391 177.697 177.300 0.011 0.000 1.230 76 P CA -0.315 62.773 63.100 -0.021 0.000 0.788 76 P CB 1.041 32.691 31.700 -0.083 0.000 0.949 77 A N 2.003 124.838 122.820 0.025 0.000 2.076 77 A HA -0.194 4.128 4.320 0.002 0.000 0.220 77 A C 1.570 179.169 177.584 0.026 0.000 1.160 77 A CA 1.883 53.938 52.037 0.032 0.000 0.653 77 A CB -0.957 18.062 19.000 0.032 0.000 0.801 77 A HN 0.700 nan 8.150 nan 0.000 0.455 78 D N -0.580 119.833 120.400 0.023 0.000 2.333 78 D HA 0.039 4.680 4.640 0.002 0.000 0.208 78 D C 0.519 176.836 176.300 0.028 0.000 0.984 78 D CA 0.126 54.156 54.000 0.050 0.000 0.873 78 D CB -0.313 40.554 40.800 0.113 0.000 0.935 78 D HN 0.454 nan 8.370 nan 0.000 0.521 79 I N 2.237 122.774 120.570 -0.056 0.000 2.287 79 I HA 0.213 4.384 4.170 0.002 0.000 0.290 79 I C -2.321 173.778 176.117 -0.030 0.000 1.069 79 I CA -2.128 59.100 61.300 -0.120 0.000 1.237 79 I CB 1.066 38.841 38.000 -0.375 0.000 1.418 79 I HN -0.364 nan 8.210 nan 0.000 0.481 80 P HA -0.074 nan 4.420 nan 0.000 0.262 80 P C -0.366 176.825 177.300 -0.183 0.000 1.182 80 P CA 0.039 63.103 63.100 -0.060 0.000 0.761 80 P CB 0.476 32.175 31.700 -0.003 0.000 0.795 81 D N 2.830 123.022 120.400 -0.347 0.000 2.563 81 D HA -0.007 4.634 4.640 0.002 0.000 0.222 81 D C 1.024 177.141 176.300 -0.305 0.000 1.145 81 D CA -0.440 53.145 54.000 -0.691 0.000 1.001 81 D CB -0.387 39.957 40.800 -0.760 0.000 1.049 81 D HN 0.301 nan 8.370 nan 0.000 0.515 82 Y N 3.406 123.521 120.300 -0.309 0.000 2.062 82 Y HA -0.367 4.184 4.550 0.002 0.000 0.273 82 Y C 1.866 177.599 175.900 -0.278 0.000 1.206 82 Y CA 2.095 60.058 58.100 -0.229 0.000 1.125 82 Y CB 0.176 38.518 38.460 -0.197 0.000 0.951 82 Y HN 0.230 nan 8.280 nan 0.000 0.501 83 K N -0.150 120.053 120.400 -0.328 0.000 2.002 83 K HA -0.198 4.123 4.320 0.002 0.000 0.209 83 K C 2.161 178.653 176.600 -0.180 0.000 1.048 83 K CA 2.046 58.026 56.287 -0.512 0.000 0.930 83 K CB -0.224 31.884 32.500 -0.654 0.000 0.714 83 K HN 0.286 nan 8.250 nan 0.000 0.438 84 K N 0.860 121.187 120.400 -0.121 0.000 2.057 84 K HA -0.068 4.253 4.320 0.002 0.000 0.207 84 K C 1.999 178.653 176.600 0.090 0.000 1.049 84 K CA 1.008 57.327 56.287 0.054 0.000 0.931 84 K CB -0.139 32.297 32.500 -0.107 0.000 0.714 84 K HN 0.071 nan 8.250 nan 0.000 0.440 85 L N 1.565 122.754 121.223 -0.057 0.000 2.447 85 L HA -0.154 4.187 4.340 0.002 0.000 0.225 85 L C 2.304 179.113 176.870 -0.102 0.000 1.148 85 L CA 0.865 55.671 54.840 -0.057 0.000 0.808 85 L CB -0.501 41.505 42.059 -0.088 0.000 0.928 85 L HN 0.284 nan 8.230 nan 0.000 0.448 86 S N -1.103 114.483 115.700 -0.189 0.000 2.461 86 S HA 0.009 4.480 4.470 0.002 0.000 0.228 86 S C 0.668 175.085 174.600 -0.305 0.000 1.005 86 S CA -0.167 57.839 58.200 -0.323 0.000 0.942 86 S CB -0.266 62.650 63.200 -0.472 0.000 0.776 86 S HN 0.134 nan 8.310 nan 0.000 0.514 87 F N 2.569 122.538 119.950 0.033 0.000 2.370 87 F HA 0.405 4.933 4.527 0.002 0.000 0.319 87 F C -0.922 174.908 175.800 0.050 0.000 1.129 87 F CA -2.180 55.867 58.000 0.079 0.000 1.109 87 F CB 0.433 39.523 39.000 0.149 0.000 1.262 87 F HN -0.099 nan 8.300 nan 0.000 0.534 88 P HA -0.119 nan 4.420 nan 0.000 0.220 88 P C 0.782 178.258 177.300 0.293 0.000 1.148 88 P CA 1.310 64.618 63.100 0.347 0.000 0.803 88 P CB 0.201 32.014 31.700 0.187 0.000 0.782 89 E N 0.377 120.627 120.200 0.083 0.000 2.035 89 E HA 0.063 4.414 4.350 0.002 0.000 0.204 89 E C 1.446 177.964 176.600 -0.137 0.000 1.025 89 E CA 1.893 58.286 56.400 -0.012 0.000 0.835 89 E CB -0.957 28.710 29.700 -0.054 0.000 0.764 89 E HN 0.394 nan 8.360 nan 0.000 0.457 90 G N -1.025 107.482 108.800 -0.489 0.000 2.466 90 G HA2 0.085 4.047 3.960 0.002 0.000 0.316 90 G HA3 0.085 4.047 3.960 0.002 0.000 0.316 90 G C -0.979 173.666 174.900 -0.423 0.000 1.270 90 G CA -0.593 43.932 45.100 -0.958 0.000 0.982 90 G HN 0.433 nan 8.290 nan 0.000 0.506 91 F N -1.115 118.584 119.950 -0.419 0.000 2.629 91 F HA 0.911 5.439 4.527 0.002 0.000 0.316 91 F C -0.346 175.439 175.800 -0.024 0.000 1.081 91 F CA -1.514 56.375 58.000 -0.184 0.000 0.954 91 F CB 1.511 40.418 39.000 -0.156 0.000 1.337 91 F HN 0.593 nan 8.300 nan 0.000 0.474 92 K N 2.201 122.664 120.400 0.104 0.000 2.156 92 K HA 0.412 4.733 4.320 0.002 0.000 0.250 92 K C -1.459 175.351 176.600 0.351 0.000 0.955 92 K CA -0.626 55.674 56.287 0.022 0.000 0.855 92 K CB 2.436 34.919 32.500 -0.028 0.000 1.101 92 K HN 0.913 nan 8.250 nan 0.000 0.434 93 W N 1.692 123.047 121.300 0.090 0.000 2.883 93 W HA 0.474 5.135 4.660 0.002 0.000 0.335 93 W C -1.037 175.438 176.519 -0.074 0.000 1.083 93 W CA -0.653 56.730 57.345 0.064 0.000 1.233 93 W CB 0.971 30.561 29.460 0.216 0.000 1.412 93 W HN 0.549 nan 8.180 nan 0.000 0.490 94 E N 2.551 122.811 120.200 0.100 0.000 2.299 94 E HA 0.661 5.012 4.350 0.002 0.000 0.265 94 E C -1.233 175.420 176.600 0.088 0.000 0.911 94 E CA -1.266 55.111 56.400 -0.038 0.000 0.789 94 E CB 3.524 33.161 29.700 -0.105 0.000 1.246 94 E HN 0.478 nan 8.360 nan 0.000 0.427 95 R N 0.619 121.134 120.500 0.025 0.000 2.668 95 R HA 0.484 4.826 4.340 0.002 0.000 0.272 95 R C -1.882 174.333 176.300 -0.141 0.000 1.019 95 R CA -0.544 55.541 56.100 -0.025 0.000 0.894 95 R CB 1.769 32.135 30.300 0.110 0.000 1.228 95 R HN 0.334 nan 8.270 nan 0.000 0.460 96 V N 4.302 124.101 119.914 -0.193 0.000 2.513 96 V HA 0.540 4.661 4.120 0.002 0.000 0.299 96 V C -0.170 175.731 176.094 -0.322 0.000 1.035 96 V CA -0.701 61.469 62.300 -0.217 0.000 0.889 96 V CB 1.735 33.459 31.823 -0.165 0.000 0.988 96 V HN 0.744 nan 8.190 nan 0.000 0.440 97 M N 4.408 123.814 119.600 -0.324 0.000 2.142 97 M HA 0.485 4.966 4.480 0.002 0.000 0.299 97 M C -0.863 175.284 176.300 -0.255 0.000 0.960 97 M CA -0.352 54.694 55.300 -0.423 0.000 0.920 97 M CB 1.674 33.991 32.600 -0.472 0.000 1.541 97 M HN 0.497 nan 8.290 nan 0.000 0.429 98 N N 3.454 121.992 118.700 -0.270 0.000 2.546 98 N HA 0.417 5.158 4.740 0.002 0.000 0.238 98 N C -1.390 173.998 175.510 -0.203 0.000 0.984 98 N CA -0.079 52.878 53.050 -0.156 0.000 0.935 98 N CB 0.939 39.361 38.487 -0.109 0.000 1.122 98 N HN 0.415 nan 8.380 nan 0.000 0.510 99 F N 0.874 120.781 119.950 -0.072 0.000 2.382 99 F HA 0.116 4.644 4.527 0.003 0.000 0.331 99 F C 2.160 177.885 175.800 -0.126 0.000 1.121 99 F CA -0.639 57.289 58.000 -0.119 0.000 1.183 99 F CB 1.015 39.992 39.000 -0.038 0.000 1.207 99 F HN 0.456 nan 8.300 nan 0.000 0.555 100 E N -0.049 120.146 120.200 -0.008 0.000 2.338 100 E HA -0.177 4.175 4.350 0.002 0.000 0.197 100 E C 0.201 176.858 176.600 0.095 0.000 1.007 100 E CA 1.279 57.695 56.400 0.027 0.000 0.849 100 E CB -0.380 29.327 29.700 0.012 0.000 0.774 100 E HN 0.676 nan 8.360 nan 0.000 0.506 101 D N -0.647 119.858 120.400 0.175 0.000 2.501 101 D HA 0.177 4.818 4.640 0.002 0.000 0.226 101 D C 1.165 177.504 176.300 0.065 0.000 1.198 101 D CA 0.136 54.233 54.000 0.161 0.000 0.830 101 D CB 0.585 41.546 40.800 0.268 0.000 1.014 101 D HN 0.287 nan 8.370 nan 0.000 0.496 102 G N -0.316 108.491 108.800 0.012 0.000 2.313 102 G HA2 -0.183 3.779 3.960 0.002 0.000 0.215 102 G HA3 -0.183 3.779 3.960 0.002 0.000 0.215 102 G C 0.798 175.571 174.900 -0.211 0.000 1.023 102 G CA -0.148 44.908 45.100 -0.073 0.000 0.626 102 G HN 0.781 nan 8.290 nan 0.000 0.503 103 G N 0.208 108.780 108.800 -0.381 0.000 2.265 103 G HA2 0.508 4.469 3.960 0.002 0.000 0.240 103 G HA3 0.508 4.469 3.960 0.002 0.000 0.240 103 G C -0.115 174.514 174.900 -0.452 0.000 1.270 103 G CA 0.953 45.390 45.100 -1.105 0.000 0.901 103 G HN 1.239 nan 8.290 nan 0.000 0.507 104 V N 2.493 122.150 119.914 -0.428 0.000 2.876 104 V HA 0.621 4.742 4.120 0.002 0.000 0.312 104 V C -0.308 175.748 176.094 -0.063 0.000 1.085 104 V CA -0.703 61.523 62.300 -0.123 0.000 0.945 104 V CB 2.252 34.000 31.823 -0.126 0.000 1.017 104 V HN 0.633 nan 8.190 nan 0.000 0.428 105 V N 2.129 122.007 119.914 -0.060 0.000 2.733 105 V HA 0.632 4.753 4.120 0.002 0.000 0.306 105 V C -0.018 175.919 176.094 -0.262 0.000 1.084 105 V CA -0.519 61.658 62.300 -0.205 0.000 0.905 105 V CB 2.315 33.988 31.823 -0.250 0.000 1.010 105 V HN 1.041 nan 8.190 nan 0.000 0.424 106 T N 1.265 115.644 114.554 -0.292 0.000 2.952 106 T HA 0.907 5.258 4.350 0.002 0.000 0.286 106 T C -0.660 173.862 174.700 -0.296 0.000 1.024 106 T CA -0.821 61.129 62.100 -0.250 0.000 1.029 106 T CB 2.051 70.812 68.868 -0.179 0.000 1.094 106 T HN 0.520 nan 8.240 nan 0.000 0.515 107 V N 0.473 120.260 119.914 -0.211 0.000 2.891 107 V HA 0.709 4.831 4.120 0.002 0.000 0.304 107 V C -0.346 175.586 176.094 -0.270 0.000 1.171 107 V CA -0.809 61.376 62.300 -0.191 0.000 0.943 107 V CB 2.031 33.811 31.823 -0.070 0.000 1.037 107 V HN 1.216 nan 8.190 nan 0.000 0.427 108 T N 3.324 117.682 114.554 -0.327 0.000 2.893 108 T HA 0.623 4.974 4.350 0.002 0.000 0.293 108 T C -1.482 172.903 174.700 -0.525 0.000 1.027 108 T CA -0.325 61.545 62.100 -0.383 0.000 0.988 108 T CB 1.835 70.567 68.868 -0.227 0.000 1.043 108 T HN 0.742 nan 8.240 nan 0.000 0.461 109 Q N 2.952 122.343 119.800 -0.682 0.000 2.315 109 Q HA 0.303 4.645 4.340 0.002 0.000 0.273 109 Q C -2.029 173.686 176.000 -0.474 0.000 1.053 109 Q CA -0.588 54.762 55.803 -0.754 0.000 0.817 109 Q CB 2.423 30.174 28.738 -1.645 0.000 1.326 109 Q HN 0.804 nan 8.270 nan 0.000 0.423 110 D N 1.186 121.431 120.400 -0.258 0.000 2.362 110 D HA 0.466 5.107 4.640 0.002 0.000 0.247 110 D C -1.281 174.943 176.300 -0.126 0.000 1.050 110 D CA -0.141 53.763 54.000 -0.159 0.000 0.839 110 D CB 1.640 42.431 40.800 -0.016 0.000 1.283 110 D HN 0.349 nan 8.370 nan 0.000 0.477 111 S N 1.293 116.861 115.700 -0.221 0.000 2.605 111 S HA 0.557 5.028 4.470 0.002 0.000 0.308 111 S C -0.695 173.944 174.600 0.065 0.000 1.113 111 S CA -0.672 57.483 58.200 -0.076 0.000 1.049 111 S CB 1.441 64.308 63.200 -0.555 0.000 1.001 111 S HN 0.552 nan 8.310 nan 0.000 0.480 112 S N 2.210 118.095 115.700 0.309 0.000 2.638 112 S HA 0.794 5.265 4.470 0.002 0.000 0.274 112 S C -1.565 173.321 174.600 0.477 0.000 1.157 112 S CA -0.900 57.530 58.200 0.382 0.000 0.826 112 S CB 1.267 64.582 63.200 0.192 0.000 1.139 112 S HN 0.449 nan 8.310 nan 0.000 0.474 113 L N 1.191 122.672 121.223 0.429 0.000 2.316 113 L HA 0.588 4.929 4.340 0.002 0.000 0.280 113 L C -0.991 175.954 176.870 0.124 0.000 1.006 113 L CA -0.024 54.967 54.840 0.251 0.000 0.836 113 L CB 1.123 43.332 42.059 0.250 0.000 1.221 113 L HN 0.848 nan 8.230 nan 0.000 0.418 114 Q N 3.772 123.609 119.800 0.061 0.000 2.327 114 Q HA 0.392 4.733 4.340 0.002 0.000 0.270 114 Q C -1.017 174.985 176.000 0.002 0.000 1.022 114 Q CA -0.630 55.197 55.803 0.041 0.000 0.773 114 Q CB 1.512 30.283 28.738 0.055 0.000 1.251 114 Q HN 0.565 nan 8.270 nan 0.000 0.457 115 D N 2.500 122.900 120.400 0.000 0.000 2.735 115 D HA -0.181 4.461 4.640 0.002 0.000 0.235 115 D C 0.639 176.910 176.300 -0.049 0.000 1.175 115 D CA 1.618 55.609 54.000 -0.015 0.000 0.683 115 D CB -0.978 39.818 40.800 -0.006 0.000 1.008 115 D HN 1.095 nan 8.370 nan 0.000 0.416 116 G N 0.003 108.756 108.800 -0.078 0.000 2.296 116 G HA2 -0.326 3.635 3.960 0.002 0.000 0.282 116 G HA3 -0.326 3.635 3.960 0.002 0.000 0.282 116 G C 0.322 175.080 174.900 -0.235 0.000 1.014 116 G CA 0.967 45.975 45.100 -0.153 0.000 0.812 116 G HN 0.603 nan 8.290 nan 0.000 0.508 117 T N 0.145 114.577 114.554 -0.203 0.000 2.841 117 T HA 0.559 4.910 4.350 0.002 0.000 0.285 117 T C -0.128 174.469 174.700 -0.172 0.000 0.991 117 T CA -0.678 61.292 62.100 -0.217 0.000 0.966 117 T CB 1.325 70.135 68.868 -0.096 0.000 0.962 117 T HN 0.154 nan 8.240 nan 0.000 0.438 118 F N 2.779 122.671 119.950 -0.098 0.000 2.529 118 F HA 0.303 4.831 4.527 0.002 0.000 0.365 118 F C 0.621 176.301 175.800 -0.200 0.000 1.102 118 F CA -1.039 56.874 58.000 -0.145 0.000 1.271 118 F CB 0.221 39.103 39.000 -0.196 0.000 1.120 118 F HN 0.281 nan 8.300 nan 0.000 0.579 119 I N 4.853 125.475 120.570 0.086 0.000 2.410 119 I HA 0.192 4.363 4.170 0.002 0.000 0.286 119 I C -0.973 175.176 176.117 0.054 0.000 1.009 119 I CA -0.956 60.332 61.300 -0.019 0.000 1.111 119 I CB 1.030 39.033 38.000 0.005 0.000 1.262 119 I HN 0.326 nan 8.210 nan 0.000 0.443 120 Y N 4.781 125.044 120.300 -0.062 0.000 2.331 120 Y HA 0.442 4.993 4.550 0.002 0.000 0.338 120 Y C 0.100 175.863 175.900 -0.229 0.000 0.992 120 Y CA -1.204 56.845 58.100 -0.085 0.000 1.121 120 Y CB 0.891 39.401 38.460 0.084 0.000 1.184 120 Y HN 0.451 nan 8.280 nan 0.000 0.469 121 H N 1.416 120.602 119.070 0.194 0.000 2.646 121 H HA 0.647 5.204 4.556 0.002 0.000 0.328 121 H C -0.903 174.416 175.328 -0.016 0.000 0.998 121 H CA -0.788 55.315 56.048 0.091 0.000 1.225 121 H CB 1.494 31.253 29.762 -0.004 0.000 1.457 121 H HN 0.353 nan 8.280 nan 0.000 0.505 122 V N 3.688 123.691 119.914 0.148 0.000 2.715 122 V HA 0.451 4.573 4.120 0.002 0.000 0.310 122 V C -0.270 175.848 176.094 0.040 0.000 1.054 122 V CA -0.871 61.429 62.300 0.000 0.000 0.928 122 V CB 1.997 33.844 31.823 0.040 0.000 1.007 122 V HN 0.715 nan 8.190 nan 0.000 0.437 123 K N 3.115 123.495 120.400 -0.033 0.000 2.501 123 K HA 0.587 4.908 4.320 0.002 0.000 0.252 123 K C -1.845 174.783 176.600 0.047 0.000 0.934 123 K CA -0.497 55.797 56.287 0.011 0.000 0.797 123 K CB 2.741 35.217 32.500 -0.041 0.000 1.270 123 K HN 0.568 nan 8.250 nan 0.000 0.431 124 F N 4.352 124.237 119.950 -0.107 0.000 2.671 124 F HA 0.499 5.027 4.527 0.002 0.000 0.332 124 F C -1.553 174.193 175.800 -0.090 0.000 1.189 124 F CA -0.636 57.315 58.000 -0.083 0.000 0.988 124 F CB 0.805 39.789 39.000 -0.027 0.000 1.258 124 F HN 0.368 nan 8.300 nan 0.000 0.471 125 I N 5.617 126.011 120.570 -0.293 0.000 2.382 125 I HA 0.571 4.743 4.170 0.002 0.000 0.286 125 I C 0.147 176.056 176.117 -0.347 0.000 1.002 125 I CA -0.678 60.494 61.300 -0.213 0.000 1.135 125 I CB 1.774 39.693 38.000 -0.135 0.000 1.288 125 I HN 0.767 nan 8.210 nan 0.000 0.448 126 G N 5.877 114.564 108.800 -0.189 0.000 2.544 126 G HA2 0.689 4.651 3.960 0.002 0.000 0.313 126 G HA3 0.689 4.651 3.960 0.002 0.000 0.313 126 G C -0.925 174.092 174.900 0.195 0.000 1.316 126 G CA -0.524 44.576 45.100 -0.001 0.000 0.944 126 G HN 0.508 nan 8.290 nan 0.000 0.489 127 V N 0.363 120.380 119.914 0.171 0.000 3.078 127 V HA 0.798 4.919 4.120 0.002 0.000 0.311 127 V C 0.313 176.345 176.094 -0.102 0.000 1.138 127 V CA -0.990 61.355 62.300 0.074 0.000 1.007 127 V CB 1.851 33.666 31.823 -0.014 0.000 1.045 127 V HN 0.899 nan 8.190 nan 0.000 0.432 128 N N 0.100 118.775 118.700 -0.041 0.000 2.818 128 N HA -0.188 4.553 4.740 0.002 0.000 0.250 128 N C -0.827 174.557 175.510 -0.211 0.000 1.108 128 N CA 0.967 53.945 53.050 -0.121 0.000 0.745 128 N CB -1.660 36.732 38.487 -0.159 0.000 1.104 128 N HN 0.777 nan 8.380 nan 0.000 0.557 129 F N 1.154 121.085 119.950 -0.032 0.000 2.472 129 F HA 0.336 4.864 4.527 0.002 0.000 0.364 129 F C -1.234 174.550 175.800 -0.027 0.000 1.090 129 F CA -1.543 56.429 58.000 -0.046 0.000 1.188 129 F CB 0.404 39.341 39.000 -0.104 0.000 1.105 129 F HN -0.044 nan 8.300 nan 0.000 0.536 130 P HA -0.053 nan 4.420 nan 0.000 0.265 130 P C 0.661 178.003 177.300 0.070 0.000 1.187 130 P CA 0.238 63.379 63.100 0.068 0.000 0.766 130 P CB 0.729 32.460 31.700 0.051 0.000 0.820 131 S N 1.983 117.712 115.700 0.050 0.000 2.359 131 S HA -0.246 4.225 4.470 0.002 0.000 0.224 131 S C 1.081 175.691 174.600 0.016 0.000 1.035 131 S CA 1.831 60.054 58.200 0.037 0.000 1.018 131 S CB -1.216 62.002 63.200 0.030 0.000 0.876 131 S HN 0.626 nan 8.310 nan 0.000 0.448 132 D N 1.298 121.704 120.400 0.009 0.000 2.370 132 D HA 0.378 5.019 4.640 0.002 0.000 0.230 132 D C 0.762 177.048 176.300 -0.025 0.000 1.143 132 D CA 0.032 54.028 54.000 -0.008 0.000 0.834 132 D CB -0.321 40.477 40.800 -0.003 0.000 0.944 132 D HN 0.513 nan 8.370 nan 0.000 0.504 133 G N 0.951 109.736 108.800 -0.025 0.000 2.572 133 G HA2 0.273 4.234 3.960 0.002 0.000 0.261 133 G HA3 0.273 4.234 3.960 0.002 0.000 0.261 133 G C -1.242 173.561 174.900 -0.162 0.000 1.197 133 G CA -1.326 43.731 45.100 -0.072 0.000 0.870 133 G HN -0.064 nan 8.290 nan 0.000 0.548 134 P HA -0.101 nan 4.420 nan 0.000 0.219 134 P C 1.861 178.955 177.300 -0.343 0.000 1.146 134 P CA 0.567 63.444 63.100 -0.372 0.000 0.808 134 P CB 0.153 31.484 31.700 -0.614 0.000 0.779 135 V N -0.199 119.504 119.914 -0.352 0.000 2.283 135 V HA -0.166 3.955 4.120 0.002 0.000 0.243 135 V C 2.547 178.529 176.094 -0.188 0.000 1.039 135 V CA 1.654 63.776 62.300 -0.297 0.000 1.016 135 V CB -1.050 30.494 31.823 -0.464 0.000 0.650 135 V HN 0.025 nan 8.190 nan 0.000 0.449 136 M N -0.511 119.011 119.600 -0.131 0.000 2.492 136 M HA 0.013 4.494 4.480 0.002 0.000 0.262 136 M C 1.684 177.943 176.300 -0.070 0.000 1.090 136 M CA 1.070 56.334 55.300 -0.061 0.000 1.110 136 M CB -0.846 31.746 32.600 -0.013 0.000 1.407 136 M HN 0.325 nan 8.290 nan 0.000 0.470 137 Q N 0.672 120.414 119.800 -0.096 0.000 2.246 137 Q HA 0.133 4.474 4.340 0.002 0.000 0.202 137 Q C -0.156 175.776 176.000 -0.113 0.000 0.883 137 Q CA -0.012 55.736 55.803 -0.091 0.000 0.952 137 Q CB 0.030 28.719 28.738 -0.081 0.000 1.078 137 Q HN 0.452 nan 8.270 nan 0.000 0.493 138 K N 1.051 121.366 120.400 -0.142 0.000 3.311 138 K HA -0.193 4.128 4.320 0.002 0.000 0.270 138 K C 0.394 176.901 176.600 -0.155 0.000 0.927 138 K CA 0.359 56.543 56.287 -0.171 0.000 0.706 138 K CB -0.537 31.849 32.500 -0.190 0.000 1.418 138 K HN 0.052 nan 8.250 nan 0.000 0.459 139 K N -0.199 120.106 120.400 -0.158 0.000 2.358 139 K HA 0.005 4.327 4.320 0.002 0.000 0.197 139 K C 0.804 177.325 176.600 -0.132 0.000 1.025 139 K CA 0.539 56.748 56.287 -0.131 0.000 1.104 139 K CB 0.629 33.053 32.500 -0.127 0.000 0.855 139 K HN 0.555 nan 8.250 nan 0.000 0.531 140 T N -0.787 113.672 114.554 -0.158 0.000 2.907 140 T HA 0.375 4.726 4.350 0.002 0.000 0.298 140 T C 0.687 175.314 174.700 -0.122 0.000 1.017 140 T CA -0.399 61.613 62.100 -0.146 0.000 1.118 140 T CB 0.849 69.609 68.868 -0.180 0.000 0.948 140 T HN 0.036 nan 8.240 nan 0.000 0.531 141 L N 2.552 123.717 121.223 -0.097 0.000 3.186 141 L HA 0.533 4.875 4.340 0.002 0.000 0.292 141 L C 1.012 177.869 176.870 -0.021 0.000 1.303 141 L CA -0.531 54.282 54.840 -0.045 0.000 0.940 141 L CB -0.335 41.705 42.059 -0.031 0.000 1.358 141 L HN 1.276 nan 8.230 nan 0.000 0.581 142 G N -0.818 107.945 108.800 -0.062 0.000 2.663 142 G HA2 -0.203 3.759 3.960 0.002 0.000 0.686 142 G HA3 -0.203 3.759 3.960 0.002 0.000 0.686 142 G C -1.135 173.740 174.900 -0.042 0.000 1.246 142 G CA -0.996 44.099 45.100 -0.009 0.000 0.795 142 G HN 0.190 nan 8.290 nan 0.000 0.627 143 W N 1.463 122.846 121.300 0.138 0.000 2.287 143 W HA 0.505 5.167 4.660 0.003 0.000 0.313 143 W C 1.041 177.619 176.519 0.097 0.000 1.267 143 W CA -0.545 56.868 57.345 0.113 0.000 1.201 143 W CB 0.744 30.246 29.460 0.070 0.000 1.196 143 W HN 0.476 nan 8.180 nan 0.000 0.536 144 E N 4.483 124.897 120.200 0.357 0.000 2.437 144 E HA 0.002 4.353 4.350 0.002 0.000 0.263 144 E C -1.705 175.010 176.600 0.192 0.000 1.030 144 E CA -1.136 55.414 56.400 0.250 0.000 0.934 144 E CB -0.235 29.609 29.700 0.240 0.000 0.943 144 E HN 0.079 nan 8.360 nan 0.000 0.444 145 P HA -0.027 nan 4.420 nan 0.000 0.271 145 P C -0.441 176.868 177.300 0.015 0.000 1.238 145 P CA 0.008 63.144 63.100 0.059 0.000 0.794 145 P CB 0.555 32.285 31.700 0.052 0.000 0.959 146 S N -1.536 114.140 115.700 -0.040 0.000 2.570 146 S HA 0.638 5.110 4.470 0.002 0.000 0.270 146 S C -1.087 173.472 174.600 -0.067 0.000 1.149 146 S CA -0.625 57.530 58.200 -0.076 0.000 0.837 146 S CB 1.305 64.389 63.200 -0.193 0.000 1.124 146 S HN 0.334 nan 8.310 nan 0.000 0.465 147 T N 1.571 116.104 114.554 -0.035 0.000 2.848 147 T HA 0.571 4.922 4.350 0.002 0.000 0.285 147 T C -1.157 173.558 174.700 0.025 0.000 0.995 147 T CA -0.566 61.548 62.100 0.024 0.000 0.970 147 T CB 1.561 70.472 68.868 0.072 0.000 0.976 147 T HN 0.762 nan 8.240 nan 0.000 0.441 148 E N 2.236 122.429 120.200 -0.011 0.000 2.171 148 E HA 0.378 4.730 4.350 0.002 0.000 0.271 148 E C -0.503 175.932 176.600 -0.275 0.000 0.916 148 E CA -0.966 55.353 56.400 -0.134 0.000 0.774 148 E CB 0.959 30.552 29.700 -0.177 0.000 1.128 148 E HN 0.276 nan 8.360 nan 0.000 0.403 149 R N 5.012 125.290 120.500 -0.369 0.000 2.221 149 R HA 0.340 4.681 4.340 0.002 0.000 0.327 149 R C -1.484 174.440 176.300 -0.626 0.000 1.033 149 R CA -0.362 55.297 56.100 -0.735 0.000 0.887 149 R CB -0.048 29.963 30.300 -0.483 0.000 1.057 149 R HN 0.477 nan 8.270 nan 0.000 0.455 150 L N 5.667 126.356 121.223 -0.889 0.000 2.333 150 L HA 0.649 4.990 4.340 0.002 0.000 0.263 150 L C -0.995 175.449 176.870 -0.710 0.000 1.014 150 L CA -0.869 53.478 54.840 -0.822 0.000 0.820 150 L CB 1.716 43.150 42.059 -1.043 0.000 1.352 150 L HN 0.673 nan 8.230 nan 0.000 0.421 151 Y N -0.862 119.134 120.300 -0.507 0.000 2.732 151 Y HA 0.659 5.210 4.550 0.002 0.000 0.342 151 Y C -3.144 172.648 175.900 -0.180 0.000 1.203 151 Y CA -2.360 55.563 58.100 -0.294 0.000 1.092 151 Y CB 0.753 39.077 38.460 -0.228 0.000 1.345 151 Y HN 0.317 nan 8.280 nan 0.000 0.458 152 P HA 0.421 nan 4.420 nan 0.000 0.287 152 P C -1.127 176.237 177.300 0.106 0.000 1.281 152 P CA -0.084 63.000 63.100 -0.026 0.000 0.781 152 P CB 1.754 33.460 31.700 0.010 0.000 0.903 153 R N 2.887 123.401 120.500 0.024 0.000 2.522 153 R HA 0.373 4.715 4.340 0.002 0.000 0.283 153 R C -0.611 175.695 176.300 0.010 0.000 1.074 153 R CA -0.128 56.019 56.100 0.078 0.000 0.925 153 R CB 0.341 30.761 30.300 0.200 0.000 1.205 153 R HN 0.389 nan 8.270 nan 0.000 0.436 154 D N 3.171 123.582 120.400 0.019 0.000 2.947 154 D HA -0.125 4.517 4.640 0.002 0.000 0.224 154 D C 0.588 176.892 176.300 0.007 0.000 1.132 154 D CA 2.384 56.390 54.000 0.009 0.000 0.801 154 D CB -1.091 39.711 40.800 0.003 0.000 1.097 154 D HN 1.168 nan 8.370 nan 0.000 0.431 155 G N -1.912 106.892 108.800 0.007 0.000 2.155 155 G HA2 -0.134 3.827 3.960 0.002 0.000 0.257 155 G HA3 -0.134 3.827 3.960 0.002 0.000 0.257 155 G C 0.543 175.451 174.900 0.014 0.000 0.983 155 G CA 1.294 46.405 45.100 0.018 0.000 0.676 155 G HN 1.537 nan 8.290 nan 0.000 0.528 156 V N -3.561 116.325 119.914 -0.046 0.000 3.156 156 V HA 0.925 5.046 4.120 0.002 0.000 0.310 156 V C -0.162 175.758 176.094 -0.289 0.000 1.234 156 V CA -1.321 60.916 62.300 -0.104 0.000 1.065 156 V CB 2.000 33.819 31.823 -0.006 0.000 1.088 156 V HN 0.913 nan 8.190 nan 0.000 0.451 157 L N 1.454 122.414 121.223 -0.437 0.000 2.309 157 L HA 0.753 5.094 4.340 0.002 0.000 0.282 157 L C -0.262 176.440 176.870 -0.281 0.000 1.036 157 L CA 0.045 54.605 54.840 -0.466 0.000 0.806 157 L CB 1.045 42.694 42.059 -0.684 0.000 1.220 157 L HN 0.889 nan 8.230 nan 0.000 0.429 158 K N 3.180 123.276 120.400 -0.507 0.000 2.469 158 K HA 0.859 5.180 4.320 0.002 0.000 0.254 158 K C -1.029 175.140 176.600 -0.719 0.000 0.939 158 K CA -0.931 55.002 56.287 -0.589 0.000 0.812 158 K CB 2.276 34.373 32.500 -0.672 0.000 1.301 158 K HN 0.816 nan 8.250 nan 0.000 0.433 159 G N 1.595 110.147 108.800 -0.412 0.000 2.746 159 G HA2 0.521 4.482 3.960 0.002 0.000 0.297 159 G HA3 0.521 4.482 3.960 0.002 0.000 0.297 159 G C -1.573 173.214 174.900 -0.189 0.000 1.426 159 G CA -0.481 44.437 45.100 -0.304 0.000 0.989 159 G HN 0.412 nan 8.290 nan 0.000 0.520 160 E N -0.263 119.842 120.200 -0.158 0.000 2.336 160 E HA 0.794 5.146 4.350 0.002 0.000 0.267 160 E C -0.527 175.969 176.600 -0.174 0.000 0.906 160 E CA -0.639 55.677 56.400 -0.139 0.000 0.781 160 E CB 2.798 32.421 29.700 -0.128 0.000 1.261 160 E HN 0.539 nan 8.360 nan 0.000 0.436 161 I N 0.138 120.593 120.570 -0.192 0.000 2.775 161 I HA 0.311 4.483 4.170 0.002 0.000 0.295 161 I C -1.082 174.879 176.117 -0.260 0.000 1.287 161 I CA -0.882 60.291 61.300 -0.213 0.000 1.029 161 I CB 2.032 39.875 38.000 -0.262 0.000 1.282 161 I HN 0.448 nan 8.210 nan 0.000 0.426 162 H N 4.504 123.536 119.070 -0.063 0.000 2.741 162 H HA 0.407 4.964 4.556 0.002 0.000 0.282 162 H C -0.729 174.560 175.328 -0.065 0.000 1.122 162 H CA -0.336 55.685 56.048 -0.044 0.000 1.293 162 H CB 0.853 30.601 29.762 -0.023 0.000 1.415 162 H HN 0.321 nan 8.280 nan 0.000 0.472 163 K N 1.760 122.176 120.400 0.027 0.000 2.211 163 K HA 0.860 5.181 4.320 0.002 0.000 0.237 163 K C -0.778 175.970 176.600 0.245 0.000 1.002 163 K CA -1.116 55.193 56.287 0.036 0.000 0.885 163 K CB 2.044 34.362 32.500 -0.303 0.000 1.136 163 K HN 0.529 nan 8.250 nan 0.000 0.448 164 A N 1.448 124.506 122.820 0.397 0.000 2.549 164 A HA 0.552 4.874 4.320 0.002 0.000 0.297 164 A C -1.476 176.360 177.584 0.419 0.000 1.061 164 A CA -0.757 51.514 52.037 0.390 0.000 0.690 164 A CB 0.933 20.115 19.000 0.304 0.000 1.287 164 A HN 0.563 nan 8.150 nan 0.000 0.402 165 L N 1.835 123.182 121.223 0.207 0.000 2.309 165 L HA 0.412 4.754 4.340 0.002 0.000 0.282 165 L C 0.217 177.118 176.870 0.051 0.000 1.036 165 L CA -0.662 54.156 54.840 -0.036 0.000 0.806 165 L CB 1.740 43.681 42.059 -0.196 0.000 1.220 165 L HN 0.731 nan 8.230 nan 0.000 0.429 166 K N 3.331 123.701 120.400 -0.049 0.000 2.382 166 K HA 0.388 4.709 4.320 0.002 0.000 0.275 166 K C -0.720 175.803 176.600 -0.128 0.000 1.009 166 K CA -0.125 56.052 56.287 -0.183 0.000 0.970 166 K CB 0.772 33.197 32.500 -0.126 0.000 0.934 166 K HN 0.409 nan 8.250 nan 0.000 0.479 167 L N 2.798 123.931 121.223 -0.149 0.000 2.334 167 L HA 0.236 4.577 4.340 0.002 0.000 0.272 167 L C 1.448 178.274 176.870 -0.074 0.000 1.020 167 L CA -0.574 54.217 54.840 -0.082 0.000 0.812 167 L CB 1.460 43.495 42.059 -0.040 0.000 1.264 167 L HN 0.647 nan 8.230 nan 0.000 0.439 168 K N 1.625 121.990 120.400 -0.059 0.000 2.009 168 K HA -0.122 4.200 4.320 0.002 0.000 0.210 168 K C 1.565 178.147 176.600 -0.031 0.000 1.049 168 K CA 1.625 57.886 56.287 -0.042 0.000 0.929 168 K CB -0.231 32.244 32.500 -0.041 0.000 0.714 168 K HN 0.899 nan 8.250 nan 0.000 0.440 169 G N 0.502 109.287 108.800 -0.026 0.000 2.882 169 G HA2 0.212 4.173 3.960 0.002 0.000 0.206 169 G HA3 0.212 4.173 3.960 0.002 0.000 0.206 169 G C 0.404 175.297 174.900 -0.012 0.000 1.155 169 G CA 0.435 45.526 45.100 -0.014 0.000 0.800 169 G HN 0.552 nan 8.290 nan 0.000 0.524 170 G N -1.790 106.993 108.800 -0.029 0.000 2.795 170 G HA2 0.467 4.429 3.960 0.002 0.000 0.664 170 G HA3 0.467 4.429 3.960 0.002 0.000 0.664 170 G C 0.490 175.365 174.900 -0.041 0.000 1.381 170 G CA 0.056 45.133 45.100 -0.038 0.000 0.853 170 G HN 2.259 nan 8.290 nan 0.000 0.545 171 G N -1.258 107.514 108.800 -0.048 0.000 2.685 171 G HA2 0.434 4.396 3.960 0.002 0.000 0.387 171 G HA3 0.434 4.396 3.960 0.002 0.000 0.387 171 G C -0.590 174.245 174.900 -0.109 0.000 1.324 171 G CA 0.725 45.844 45.100 0.032 0.000 0.878 171 G HN 2.130 nan 8.290 nan 0.000 0.527 172 H N -1.751 117.376 119.070 0.095 0.000 2.865 172 H HA 0.689 5.246 4.556 0.002 0.000 0.372 172 H C -1.096 174.353 175.328 0.201 0.000 1.173 172 H CA -0.398 55.726 56.048 0.127 0.000 1.147 172 H CB 1.948 31.773 29.762 0.104 0.000 1.805 172 H HN 0.802 nan 8.280 nan 0.000 0.553 173 Y N 2.089 122.510 120.300 0.202 0.000 2.326 173 Y HA 0.455 5.007 4.550 0.003 0.000 0.329 173 Y C -1.752 174.300 175.900 0.253 0.000 0.973 173 Y CA -0.867 57.347 58.100 0.189 0.000 1.162 173 Y CB 0.592 39.134 38.460 0.138 0.000 1.147 173 Y HN 0.479 nan 8.280 nan 0.000 0.456 174 L N 5.940 127.092 121.223 -0.118 0.000 2.375 174 L HA 0.713 5.054 4.340 0.002 0.000 0.268 174 L C -0.463 176.314 176.870 -0.155 0.000 1.058 174 L CA -0.994 53.820 54.840 -0.043 0.000 0.803 174 L CB 1.559 43.625 42.059 0.011 0.000 1.212 174 L HN 0.804 nan 8.230 nan 0.000 0.451 175 C N 1.617 120.894 119.300 -0.040 0.000 3.006 175 C HA 0.296 4.757 4.460 0.002 0.000 0.359 175 C C -0.815 174.166 174.990 -0.015 0.000 1.103 175 C CA -0.583 58.314 59.018 -0.200 0.000 1.286 175 C CB 1.626 29.108 27.740 -0.430 0.000 1.694 175 C HN 0.960 nan 8.230 nan 0.000 0.511 176 E N 3.860 124.015 120.200 -0.074 0.000 2.133 176 E HA 0.514 4.865 4.350 0.002 0.000 0.274 176 E C -1.414 175.188 176.600 0.002 0.000 0.930 176 E CA -0.373 56.005 56.400 -0.035 0.000 0.770 176 E CB 0.753 30.407 29.700 -0.077 0.000 1.104 176 E HN 0.567 nan 8.360 nan 0.000 0.403 177 F N 3.418 123.207 119.950 -0.269 0.000 2.394 177 F HA 0.354 4.882 4.527 0.002 0.000 0.340 177 F C 0.380 176.040 175.800 -0.232 0.000 1.105 177 F CA -0.491 57.357 58.000 -0.253 0.000 1.124 177 F CB 1.189 40.021 39.000 -0.280 0.000 1.145 177 F HN 0.200 nan 8.300 nan 0.000 0.505 178 K N 2.747 123.080 120.400 -0.112 0.000 2.426 178 K HA 0.630 4.952 4.320 0.002 0.000 0.254 178 K C -1.089 175.408 176.600 -0.170 0.000 0.936 178 K CA -0.699 55.511 56.287 -0.129 0.000 0.801 178 K CB 2.188 34.612 32.500 -0.126 0.000 1.139 178 K HN 0.496 nan 8.250 nan 0.000 0.424 179 S N 2.207 117.772 115.700 -0.225 0.000 2.542 179 S HA 0.615 5.087 4.470 0.002 0.000 0.293 179 S C -0.697 173.593 174.600 -0.516 0.000 1.089 179 S CA -0.811 57.166 58.200 -0.373 0.000 0.961 179 S CB 1.122 64.028 63.200 -0.489 0.000 1.062 179 S HN 0.384 nan 8.310 nan 0.000 0.483 180 I N 2.093 122.352 120.570 -0.518 0.000 2.465 180 I HA 0.452 4.624 4.170 0.002 0.000 0.291 180 I C -1.439 174.423 176.117 -0.425 0.000 1.014 180 I CA -0.481 60.573 61.300 -0.410 0.000 1.093 180 I CB 0.989 38.883 38.000 -0.177 0.000 1.267 180 I HN 0.518 nan 8.210 nan 0.000 0.431 181 Y N 5.858 126.182 120.300 0.040 0.000 2.364 181 Y HA 0.774 5.325 4.550 0.002 0.000 0.340 181 Y C -0.320 175.744 175.900 0.273 0.000 0.975 181 Y CA -0.936 57.274 58.100 0.183 0.000 1.089 181 Y CB 1.783 40.270 38.460 0.045 0.000 1.192 181 Y HN 0.387 nan 8.280 nan 0.000 0.454 182 M N 3.066 122.958 119.600 0.488 0.000 2.106 182 M HA 0.595 5.076 4.480 0.002 0.000 0.288 182 M C -0.534 175.914 176.300 0.246 0.000 0.941 182 M CA -0.528 54.983 55.300 0.352 0.000 0.934 182 M CB 1.849 34.561 32.600 0.186 0.000 1.551 182 M HN 0.745 nan 8.290 nan 0.000 0.437 183 A N 2.633 125.514 122.820 0.102 0.000 2.440 183 A HA 0.303 4.624 4.320 0.002 0.000 0.251 183 A C 0.586 178.137 177.584 -0.056 0.000 1.089 183 A CA -0.237 51.704 52.037 -0.159 0.000 0.779 183 A CB 0.323 19.028 19.000 -0.493 0.000 1.022 183 A HN 0.943 nan 8.150 nan 0.000 0.492 184 K N 0.423 120.772 120.400 -0.084 0.000 2.555 184 K HA -0.014 4.308 4.320 0.002 0.000 0.193 184 K C 0.150 176.716 176.600 -0.056 0.000 1.032 184 K CA 1.119 57.370 56.287 -0.059 0.000 1.004 184 K CB -0.256 32.201 32.500 -0.073 0.000 0.804 184 K HN 0.766 nan 8.250 nan 0.000 0.496 185 K N -1.213 119.141 120.400 -0.077 0.000 2.568 185 K HA 0.312 4.633 4.320 0.002 0.000 0.273 185 K C -3.234 173.331 176.600 -0.058 0.000 0.951 185 K CA -2.089 54.166 56.287 -0.053 0.000 0.854 185 K CB 1.094 33.566 32.500 -0.048 0.000 1.424 185 K HN -0.382 nan 8.250 nan 0.000 0.427 186 P HA -0.104 nan 4.420 nan 0.000 0.250 186 P C -0.607 176.680 177.300 -0.023 0.000 1.161 186 P CA -0.169 62.931 63.100 0.000 0.000 0.863 186 P CB 0.193 31.899 31.700 0.010 0.000 0.827 187 V N 1.835 121.725 119.914 -0.041 0.000 2.667 187 V HA 0.454 4.576 4.120 0.002 0.000 0.308 187 V C 0.111 176.258 176.094 0.087 0.000 1.048 187 V CA -1.392 60.878 62.300 -0.050 0.000 0.928 187 V CB 1.929 33.614 31.823 -0.230 0.000 1.004 187 V HN 0.241 nan 8.190 nan 0.000 0.444 188 K N 3.662 124.107 120.400 0.073 0.000 2.489 188 K HA 0.252 4.573 4.320 0.002 0.000 0.278 188 K C -0.688 176.015 176.600 0.172 0.000 1.000 188 K CA -0.157 56.190 56.287 0.101 0.000 1.012 188 K CB 0.258 32.793 32.500 0.058 0.000 0.903 188 K HN 0.801 nan 8.250 nan 0.000 0.485 189 L N 6.985 128.287 121.223 0.132 0.000 2.334 189 L HA 0.351 4.693 4.340 0.002 0.000 0.277 189 L C -1.554 175.355 176.870 0.064 0.000 1.075 189 L CA -2.013 52.874 54.840 0.078 0.000 0.804 189 L CB 1.105 43.169 42.059 0.008 0.000 1.174 189 L HN 0.757 nan 8.230 nan 0.000 0.438 190 P HA 0.273 nan 4.420 nan 0.000 0.307 190 P C -0.266 177.124 177.300 0.151 0.000 1.306 190 P CA -0.301 62.866 63.100 0.112 0.000 0.742 190 P CB 0.659 32.460 31.700 0.169 0.000 1.349 191 G N -2.112 106.831 108.800 0.238 0.000 3.122 191 G HA2 0.330 4.291 3.960 0.002 0.000 0.180 191 G HA3 0.330 4.291 3.960 0.002 0.000 0.180 191 G C -1.457 173.663 174.900 0.366 0.000 1.279 191 G CA -0.617 44.639 45.100 0.259 0.000 0.987 191 G HN 0.456 nan 8.290 nan 0.000 0.589 192 Y N 1.435 121.859 120.300 0.208 0.000 2.436 192 Y HA 0.493 5.044 4.550 0.002 0.000 0.343 192 Y C -0.228 175.823 175.900 0.251 0.000 1.008 192 Y CA -0.171 58.011 58.100 0.137 0.000 1.241 192 Y CB 0.033 38.541 38.460 0.081 0.000 1.153 192 Y HN 0.543 nan 8.280 nan 0.000 0.521 193 Y N 2.810 123.076 120.300 -0.056 0.000 2.853 193 Y HA 0.626 5.178 4.550 0.002 0.000 0.326 193 Y C -2.281 173.479 175.900 -0.235 0.000 1.384 193 Y CA -2.099 56.048 58.100 0.079 0.000 1.077 193 Y CB 0.873 39.395 38.460 0.102 0.000 1.395 193 Y HN 0.345 nan 8.280 nan 0.000 0.451 194 Y N -0.113 120.278 120.300 0.153 0.000 2.587 194 Y HA 0.737 5.288 4.550 0.002 0.000 0.337 194 Y C -0.828 175.100 175.900 0.048 0.000 1.065 194 Y CA -1.454 56.638 58.100 -0.014 0.000 1.126 194 Y CB 2.358 40.830 38.460 0.020 0.000 1.279 194 Y HN 0.511 nan 8.280 nan 0.000 0.489 195 V N 2.697 122.653 119.914 0.070 0.000 2.462 195 V HA 0.209 4.331 4.120 0.002 0.000 0.288 195 V C -0.876 175.209 176.094 -0.015 0.000 1.020 195 V CA -1.061 61.243 62.300 0.006 0.000 0.857 195 V CB 1.207 32.992 31.823 -0.064 0.000 1.013 195 V HN 0.720 nan 8.190 nan 0.000 0.431 196 D N 2.602 122.996 120.400 -0.011 0.000 2.339 196 D HA 0.585 5.226 4.640 0.002 0.000 0.245 196 D C -0.071 176.194 176.300 -0.058 0.000 1.115 196 D CA 0.359 54.341 54.000 -0.030 0.000 0.917 196 D CB 1.774 42.558 40.800 -0.026 0.000 1.192 196 D HN 0.529 nan 8.370 nan 0.000 0.428 197 S N 0.721 116.381 115.700 -0.067 0.000 2.537 197 S HA 0.421 4.893 4.470 0.002 0.000 0.270 197 S C -0.746 173.823 174.600 -0.052 0.000 1.142 197 S CA -0.897 57.253 58.200 -0.083 0.000 0.870 197 S CB 2.546 65.663 63.200 -0.138 0.000 1.112 197 S HN 0.371 nan 8.310 nan 0.000 0.466 198 K N 2.198 122.578 120.400 -0.034 0.000 2.578 198 K HA 0.575 4.897 4.320 0.002 0.000 0.250 198 K C -1.816 174.799 176.600 0.025 0.000 0.955 198 K CA -0.509 55.792 56.287 0.023 0.000 0.825 198 K CB 1.130 33.670 32.500 0.066 0.000 1.151 198 K HN 0.631 nan 8.250 nan 0.000 0.432 199 L N 4.004 125.271 121.223 0.073 0.000 2.307 199 L HA 0.517 4.858 4.340 0.002 0.000 0.284 199 L C -1.277 175.734 176.870 0.234 0.000 1.023 199 L CA -0.308 54.610 54.840 0.131 0.000 0.810 199 L CB 1.107 43.247 42.059 0.135 0.000 1.231 199 L HN 0.688 nan 8.230 nan 0.000 0.423 200 D N 5.569 126.123 120.400 0.257 0.000 2.646 200 D HA 0.348 4.990 4.640 0.002 0.000 0.245 200 D C -0.530 175.943 176.300 0.288 0.000 1.099 200 D CA -0.317 53.846 54.000 0.273 0.000 0.849 200 D CB 2.827 43.789 40.800 0.271 0.000 1.448 200 D HN 0.273 nan 8.370 nan 0.000 0.489 201 I N 2.873 123.608 120.570 0.275 0.000 2.278 201 I HA -0.001 4.170 4.170 0.002 0.000 0.296 201 I C 2.061 178.291 176.117 0.188 0.000 1.121 201 I CA 0.060 61.516 61.300 0.260 0.000 1.267 201 I CB -0.057 38.114 38.000 0.286 0.000 1.447 201 I HN 0.421 nan 8.210 nan 0.000 0.509 202 T N 2.282 116.931 114.554 0.158 0.000 2.668 202 T HA -0.040 4.311 4.350 0.002 0.000 0.262 202 T C 0.874 175.593 174.700 0.031 0.000 1.045 202 T CA 0.815 62.969 62.100 0.091 0.000 1.152 202 T CB -0.048 68.867 68.868 0.079 0.000 0.864 202 T HN 0.554 nan 8.240 nan 0.000 0.419 203 S N 1.017 116.719 115.700 0.003 0.000 2.570 203 S HA 0.672 5.143 4.470 0.002 0.000 0.286 203 S C -1.082 173.452 174.600 -0.110 0.000 1.099 203 S CA -0.958 57.185 58.200 -0.094 0.000 0.913 203 S CB 1.996 65.121 63.200 -0.125 0.000 1.085 203 S HN 1.046 nan 8.310 nan 0.000 0.480 204 H N -0.917 117.987 119.070 -0.277 0.000 3.037 204 H HA 0.710 5.267 4.556 0.002 0.000 0.355 204 H C -0.992 174.072 175.328 -0.439 0.000 1.263 204 H CA -0.921 54.848 56.048 -0.465 0.000 1.129 204 H CB 0.519 29.810 29.762 -0.784 0.000 1.861 204 H HN 0.694 nan 8.280 nan 0.000 0.546 205 N N 0.553 119.058 118.700 -0.325 0.000 2.495 205 N HA 0.067 4.809 4.740 0.002 0.000 0.280 205 N C 1.016 176.403 175.510 -0.206 0.000 1.168 205 N CA -0.215 52.678 53.050 -0.262 0.000 0.978 205 N CB 1.271 39.645 38.487 -0.188 0.000 1.191 205 N HN 1.010 nan 8.380 nan 0.000 0.497 206 E N 0.018 120.130 120.200 -0.147 0.000 2.172 206 E HA -0.323 4.028 4.350 0.002 0.000 0.213 206 E C -0.356 176.221 176.600 -0.037 0.000 1.051 206 E CA 2.515 58.870 56.400 -0.076 0.000 0.860 206 E CB -0.312 29.355 29.700 -0.054 0.000 0.755 206 E HN 0.848 nan 8.360 nan 0.000 0.462 207 D N -2.366 118.010 120.400 -0.040 0.000 2.804 207 D HA 0.031 4.673 4.640 0.002 0.000 0.308 207 D C -0.774 175.590 176.300 0.107 0.000 1.371 207 D CA -0.799 53.246 54.000 0.075 0.000 0.823 207 D CB -0.994 39.825 40.800 0.032 0.000 1.126 207 D HN 0.290 nan 8.370 nan 0.000 0.467 208 Y N -0.136 120.079 120.300 -0.142 0.000 3.305 208 Y HA -0.299 4.252 4.550 0.002 0.000 0.212 208 Y C 1.397 177.155 175.900 -0.236 0.000 1.248 208 Y CA 1.056 58.988 58.100 -0.280 0.000 1.359 208 Y CB -2.583 35.699 38.460 -0.298 0.000 1.407 208 Y HN 0.354 nan 8.280 nan 0.000 0.572 209 T N -4.417 110.089 114.554 -0.080 0.000 3.057 209 T HA 0.394 4.746 4.350 0.002 0.000 0.254 209 T C 0.519 175.159 174.700 -0.100 0.000 1.094 209 T CA 0.494 62.563 62.100 -0.051 0.000 1.088 209 T CB 0.668 69.521 68.868 -0.026 0.000 0.934 209 T HN 0.050 nan 8.240 nan 0.000 0.497 210 V N 1.930 121.735 119.914 -0.181 0.000 2.638 210 V HA 0.691 4.812 4.120 0.002 0.000 0.306 210 V C -0.980 174.916 176.094 -0.331 0.000 1.052 210 V CA -0.850 61.325 62.300 -0.208 0.000 0.885 210 V CB 2.193 33.928 31.823 -0.147 0.000 0.999 210 V HN 0.251 nan 8.190 nan 0.000 0.424 211 V N 3.054 122.751 119.914 -0.363 0.000 3.012 211 V HA 0.628 4.749 4.120 0.002 0.000 0.307 211 V C -0.881 175.103 176.094 -0.183 0.000 1.166 211 V CA -0.855 61.198 62.300 -0.413 0.000 0.974 211 V CB 2.291 33.526 31.823 -0.980 0.000 1.040 211 V HN 0.888 nan 8.190 nan 0.000 0.428 212 E N 1.894 122.045 120.200 -0.082 0.000 2.266 212 E HA 0.683 5.034 4.350 0.002 0.000 0.268 212 E C -1.449 175.224 176.600 0.122 0.000 0.879 212 E CA -0.839 55.573 56.400 0.019 0.000 0.762 212 E CB 2.981 32.681 29.700 -0.001 0.000 1.199 212 E HN 0.714 nan 8.360 nan 0.000 0.422 213 Q N 1.289 121.201 119.800 0.187 0.000 2.397 213 Q HA 0.411 4.752 4.340 0.002 0.000 0.275 213 Q C -1.644 174.527 176.000 0.285 0.000 1.090 213 Q CA -0.971 54.992 55.803 0.268 0.000 0.809 213 Q CB 2.633 31.578 28.738 0.345 0.000 1.362 213 Q HN 0.500 nan 8.270 nan 0.000 0.431 214 Y N 0.835 121.222 120.300 0.146 0.000 2.376 214 Y HA 0.387 4.938 4.550 0.002 0.000 0.340 214 Y C -1.089 174.883 175.900 0.120 0.000 0.965 214 Y CA -0.627 57.542 58.100 0.115 0.000 1.078 214 Y CB 1.636 40.152 38.460 0.093 0.000 1.193 214 Y HN 0.608 nan 8.280 nan 0.000 0.452 215 E N 6.204 126.083 120.200 -0.536 0.000 2.234 215 E HA 0.361 4.712 4.350 0.002 0.000 0.266 215 E C -1.390 174.822 176.600 -0.647 0.000 0.877 215 E CA -0.999 55.142 56.400 -0.432 0.000 0.758 215 E CB 1.457 31.052 29.700 -0.176 0.000 1.170 215 E HN 0.744 nan 8.360 nan 0.000 0.415 216 R N 2.097 122.352 120.500 -0.408 0.000 2.460 216 R HA 0.446 4.787 4.340 0.002 0.000 0.303 216 R C -1.292 174.942 176.300 -0.110 0.000 0.968 216 R CA -0.173 55.796 56.100 -0.218 0.000 0.889 216 R CB 1.783 32.048 30.300 -0.058 0.000 1.123 216 R HN 0.493 nan 8.270 nan 0.000 0.455 217 T N 2.605 117.117 114.554 -0.070 0.000 3.395 217 T HA 0.282 4.634 4.350 0.002 0.000 0.330 217 T C -1.816 172.856 174.700 -0.046 0.000 1.076 217 T CA -0.713 61.349 62.100 -0.063 0.000 1.070 217 T CB 1.018 69.840 68.868 -0.077 0.000 1.119 217 T HN 0.708 nan 8.240 nan 0.000 0.462 218 E N 2.796 122.959 120.200 -0.062 0.000 2.263 218 E HA 0.636 4.987 4.350 0.002 0.000 0.268 218 E C -0.409 176.111 176.600 -0.134 0.000 0.884 218 E CA -1.188 55.160 56.400 -0.087 0.000 0.766 218 E CB 2.140 31.806 29.700 -0.055 0.000 1.196 218 E HN 0.843 nan 8.360 nan 0.000 0.416 219 A N 3.586 126.236 122.820 -0.285 0.000 2.386 219 A HA 0.618 4.939 4.320 0.002 0.000 0.248 219 A C 0.170 177.600 177.584 -0.257 0.000 1.082 219 A CA -0.016 51.810 52.037 -0.353 0.000 0.789 219 A CB 0.265 18.643 19.000 -1.037 0.000 1.025 219 A HN 0.810 nan 8.150 nan 0.000 0.490 220 R N 0.644 121.070 120.500 -0.124 0.000 2.741 220 R HA 0.441 4.783 4.340 0.002 0.000 0.276 220 R C -1.331 174.982 176.300 0.022 0.000 1.028 220 R CA -1.002 55.029 56.100 -0.115 0.000 0.865 220 R CB 0.501 30.779 30.300 -0.037 0.000 1.268 220 R HN 0.669 nan 8.270 nan 0.000 0.475 221 H N 0.205 119.346 119.070 0.118 0.000 2.546 221 H HA 0.165 4.723 4.556 0.002 0.000 0.365 221 H C -0.341 175.093 175.328 0.177 0.000 1.220 221 H CA -0.219 55.952 56.048 0.205 0.000 1.386 221 H CB 0.597 30.450 29.762 0.152 0.000 1.510 221 H HN 0.572 nan 8.280 nan 0.000 0.591 222 H N 0.694 119.939 119.070 0.292 0.000 2.948 222 H HA -0.048 4.509 4.556 0.002 0.000 0.351 222 H C 1.227 176.558 175.328 0.004 0.000 1.079 222 H CA 0.114 56.167 56.048 0.008 0.000 1.407 222 H CB 0.481 30.250 29.762 0.012 0.000 1.373 222 H HN 0.441 nan 8.280 nan 0.000 0.605 223 L N 3.851 124.738 121.223 -0.560 0.000 2.131 223 L HA -0.187 4.155 4.340 0.002 0.000 0.210 223 L C 1.731 178.709 176.870 0.180 0.000 1.092 223 L CA 1.150 55.857 54.840 -0.221 0.000 0.759 223 L CB -0.342 41.507 42.059 -0.351 0.000 0.903 223 L HN 0.713 nan 8.230 nan 0.000 0.435 224 F N -0.481 119.551 119.950 0.137 0.000 2.780 224 F HA 0.069 4.598 4.527 0.002 0.000 0.299 224 F C 1.315 177.204 175.800 0.148 0.000 1.146 224 F CA -0.743 57.366 58.000 0.181 0.000 1.428 224 F CB 0.108 39.244 39.000 0.226 0.000 1.115 224 F HN 0.014 nan 8.300 nan 0.000 0.583 225 L N 0.000 121.425 121.223 0.336 0.000 2.949 225 L HA 0.000 4.341 4.340 0.002 0.000 0.249 225 L CA 0.000 54.940 54.840 0.167 0.000 0.813 225 L CB 0.000 42.126 42.059 0.112 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502