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 2wm3_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKKLVVVFGG TGAQGGSVAR TLLEDGTFKV RVVTRNPRKK AAKELRLQGA DATA SEQUENCE EVVQGDQDDQ VIMELALNGA YATFIVTNYW ESCSQEQEVK QGKLLADLAR DATA SEQUENCE RLGLHYVVYS GLENIKKLTA GRLAAAHFDG KGEVEEYFRD IGVPMTSVRL DATA SEQUENCE PCYFENLLSH FLPQKAPDGK SYLLSLPTGD VPMDGMSVSD LGPVVLSLLK DATA SEQUENCE MPEKYVGQNI GLSTCRHTAE EYAALLTKHT RKVVHDAKMT PEDYEKLGFP DATA SEQUENCE GARDLANMFR FYALRPDRDI ELTLRLNPKA LTLDQWLEQH KGDFNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.298 176.300 -0.004 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 4 K N 1.731 122.133 120.400 0.003 0.000 2.401 4 K HA 0.244 4.564 4.320 0.000 0.000 0.278 4 K C -0.324 176.316 176.600 0.066 0.000 1.018 4 K CA 0.130 56.418 56.287 0.002 0.000 0.981 4 K CB 0.916 33.420 32.500 0.006 0.000 0.933 4 K HN 0.017 nan 8.250 nan 0.000 0.477 5 K N 2.135 122.593 120.400 0.097 0.000 2.295 5 K HA 0.111 4.431 4.320 0.000 0.000 0.270 5 K C -0.366 176.442 176.600 0.346 0.000 1.011 5 K CA -0.551 55.863 56.287 0.212 0.000 0.953 5 K CB 0.503 33.082 32.500 0.132 0.000 0.956 5 K HN 0.251 nan 8.250 nan 0.000 0.477 6 L N 3.035 124.440 121.223 0.303 0.000 2.289 6 L HA 0.292 4.632 4.340 0.000 0.000 0.285 6 L C -1.163 175.844 176.870 0.228 0.000 1.049 6 L CA -0.376 54.605 54.840 0.235 0.000 0.804 6 L CB 1.507 43.659 42.059 0.156 0.000 1.195 6 L HN 0.288 nan 8.230 nan 0.000 0.428 7 V N 5.959 125.961 119.914 0.146 0.000 2.384 7 V HA 0.408 4.528 4.120 0.000 0.000 0.287 7 V C -0.269 175.839 176.094 0.023 0.000 1.020 7 V CA -0.768 61.559 62.300 0.045 0.000 0.850 7 V CB 1.681 33.471 31.823 -0.056 0.000 0.987 7 V HN 0.530 nan 8.190 nan 0.000 0.436 8 V N 5.950 125.862 119.914 -0.003 0.000 2.406 8 V HA 0.334 4.454 4.120 0.000 0.000 0.272 8 V C 0.023 176.064 176.094 -0.088 0.000 1.043 8 V CA -0.362 61.888 62.300 -0.085 0.000 0.915 8 V CB 1.572 33.324 31.823 -0.118 0.000 0.988 8 V HN 0.617 nan 8.190 nan 0.000 0.466 9 V N 6.352 126.191 119.914 -0.125 0.000 2.334 9 V HA 0.437 4.557 4.120 0.000 0.000 0.281 9 V C -0.212 175.831 176.094 -0.085 0.000 1.016 9 V CA -0.489 61.831 62.300 0.033 0.000 0.832 9 V CB 0.952 32.814 31.823 0.066 0.000 0.999 9 V HN 0.616 nan 8.190 nan 0.000 0.439 10 F N 2.229 122.270 119.950 0.153 0.000 2.380 10 F HA 0.579 5.106 4.527 0.000 0.000 0.325 10 F C 1.512 177.402 175.800 0.150 0.000 1.136 10 F CA 1.015 59.071 58.000 0.095 0.000 1.171 10 F CB 1.104 40.113 39.000 0.015 0.000 1.230 10 F HN 0.713 nan 8.300 nan 0.000 0.554 11 G N 1.176 110.145 108.800 0.282 0.000 2.160 11 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 11 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 11 G C 1.205 176.201 174.900 0.160 0.000 1.008 11 G CA 0.368 45.597 45.100 0.216 0.000 0.724 11 G HN 1.217 nan 8.290 nan 0.000 0.514 12 G N 0.034 108.903 108.800 0.115 0.000 2.462 12 G HA2 0.006 3.966 3.960 0.000 0.000 0.220 12 G HA3 0.006 3.966 3.960 0.000 0.000 0.220 12 G C 1.797 176.729 174.900 0.053 0.000 1.121 12 G CA 2.066 47.206 45.100 0.067 0.000 0.758 12 G HN 1.485 nan 8.290 nan 0.000 0.559 13 T N -1.927 112.662 114.554 0.059 0.000 3.118 13 T HA 0.395 4.745 4.350 0.000 0.000 0.260 13 T C 1.233 175.967 174.700 0.057 0.000 1.139 13 T CA 0.638 62.769 62.100 0.050 0.000 1.085 13 T CB 0.357 69.253 68.868 0.048 0.000 0.934 13 T HN 0.299 nan 8.240 nan 0.000 0.518 14 G N -0.295 108.550 108.800 0.075 0.000 2.938 14 G HA2 0.638 4.598 3.960 0.000 0.000 0.258 14 G HA3 0.638 4.598 3.960 0.000 0.000 0.258 14 G C 1.023 175.965 174.900 0.070 0.000 1.356 14 G CA -0.356 44.794 45.100 0.084 0.000 1.052 14 G HN 0.214 nan 8.290 nan 0.000 0.550 15 A N -1.095 121.773 122.820 0.079 0.000 1.854 15 A HA -0.000 4.320 4.320 0.000 0.000 0.214 15 A C 2.227 179.799 177.584 -0.019 0.000 1.192 15 A CA 1.900 53.952 52.037 0.024 0.000 0.611 15 A CB -0.718 18.305 19.000 0.038 0.000 0.832 15 A HN 0.634 nan 8.150 nan 0.000 0.442 16 Q N -0.915 118.911 119.800 0.044 0.000 1.990 16 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 16 Q C 2.264 178.260 176.000 -0.006 0.000 0.980 16 Q CA 1.301 57.124 55.803 0.033 0.000 0.832 16 Q CB -0.488 28.383 28.738 0.221 0.000 0.897 16 Q HN 0.653 nan 8.270 nan 0.000 0.427 17 G N 0.160 109.054 108.800 0.156 0.000 2.422 17 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 17 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 17 G C 1.316 176.221 174.900 0.009 0.000 1.140 17 G CA 0.781 45.960 45.100 0.132 0.000 0.775 17 G HN 0.465 nan 8.290 nan 0.000 0.545 18 G N 0.410 109.218 108.800 0.013 0.000 2.402 18 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 18 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 18 G C 2.061 176.935 174.900 -0.044 0.000 1.162 18 G CA 1.495 46.592 45.100 -0.006 0.000 0.777 18 G HN 0.482 nan 8.290 nan 0.000 0.539 19 S N -0.335 115.318 115.700 -0.079 0.000 2.368 19 S HA -0.105 4.365 4.470 0.000 0.000 0.225 19 S C 2.524 177.041 174.600 -0.138 0.000 1.030 19 S CA 1.554 59.692 58.200 -0.103 0.000 0.999 19 S CB -0.292 62.827 63.200 -0.136 0.000 0.844 19 S HN 0.120 nan 8.310 nan 0.000 0.459 20 V N 2.267 122.042 119.914 -0.232 0.000 2.261 20 V HA -0.133 3.987 4.120 0.000 0.000 0.246 20 V C 2.928 178.945 176.094 -0.129 0.000 1.047 20 V CA 1.836 63.968 62.300 -0.280 0.000 1.015 20 V CB -1.485 29.984 31.823 -0.590 0.000 0.642 20 V HN 0.618 nan 8.190 nan 0.000 0.446 21 A N -0.116 122.655 122.820 -0.081 0.000 1.883 21 A HA -0.254 4.066 4.320 0.000 0.000 0.217 21 A C 2.391 179.969 177.584 -0.011 0.000 1.186 21 A CA 2.070 54.092 52.037 -0.025 0.000 0.624 21 A CB -0.550 18.447 19.000 -0.007 0.000 0.822 21 A HN 0.498 nan 8.150 nan 0.000 0.444 22 R N -1.180 119.309 120.500 -0.019 0.000 2.092 22 R HA -0.077 4.263 4.340 0.000 0.000 0.231 22 R C 2.306 178.605 176.300 -0.002 0.000 1.119 22 R CA 1.716 57.812 56.100 -0.006 0.000 0.970 22 R CB -0.640 29.655 30.300 -0.007 0.000 0.864 22 R HN 0.556 nan 8.270 nan 0.000 0.440 23 T N 1.432 115.977 114.554 -0.015 0.000 2.708 23 T HA -0.115 4.235 4.350 0.000 0.000 0.266 23 T C 1.680 176.397 174.700 0.029 0.000 1.037 23 T CA 1.062 63.160 62.100 -0.002 0.000 1.146 23 T CB -0.128 68.726 68.868 -0.024 0.000 0.865 23 T HN 0.005 nan 8.240 nan 0.000 0.435 24 L N 0.570 121.818 121.223 0.041 0.000 2.083 24 L HA 0.057 4.397 4.340 0.000 0.000 0.209 24 L C 2.317 179.240 176.870 0.089 0.000 1.083 24 L CA 1.309 56.213 54.840 0.106 0.000 0.752 24 L CB -0.881 41.255 42.059 0.128 0.000 0.899 24 L HN 0.260 nan 8.230 nan 0.000 0.433 25 L N -0.669 120.586 121.223 0.054 0.000 2.056 25 L HA -0.197 4.143 4.340 0.000 0.000 0.207 25 L C 2.970 179.857 176.870 0.029 0.000 1.078 25 L CA 1.568 56.432 54.840 0.040 0.000 0.749 25 L CB -1.035 41.040 42.059 0.028 0.000 0.901 25 L HN 0.409 nan 8.230 nan 0.000 0.433 26 E N 0.280 120.494 120.200 0.023 0.000 2.106 26 E HA -0.312 4.038 4.350 0.000 0.000 0.192 26 E C 1.682 178.291 176.600 0.015 0.000 0.984 26 E CA 1.637 58.046 56.400 0.016 0.000 0.806 26 E CB -0.809 28.899 29.700 0.012 0.000 0.750 26 E HN 0.669 nan 8.360 nan 0.000 0.458 27 D N -1.853 118.562 120.400 0.025 0.000 2.103 27 D HA 0.083 4.723 4.640 0.000 0.000 0.199 27 D C 1.728 178.026 176.300 -0.004 0.000 0.978 27 D CA 2.797 56.808 54.000 0.017 0.000 0.829 27 D CB -0.089 40.736 40.800 0.042 0.000 0.981 27 D HN 0.655 nan 8.370 nan 0.000 0.464 28 G N -1.346 107.459 108.800 0.008 0.000 2.179 28 G HA2 -0.347 3.614 3.960 0.000 0.000 0.260 28 G HA3 -0.347 3.614 3.960 0.000 0.000 0.260 28 G C 1.287 176.142 174.900 -0.075 0.000 0.977 28 G CA 0.982 46.073 45.100 -0.015 0.000 0.641 28 G HN 0.390 nan 8.290 nan 0.000 0.533 29 T N 0.067 114.526 114.554 -0.159 0.000 2.746 29 T HA 0.179 4.530 4.350 0.000 0.000 0.267 29 T C 0.795 175.194 174.700 -0.502 0.000 1.039 29 T CA 1.390 63.239 62.100 -0.418 0.000 1.142 29 T CB -0.093 68.354 68.868 -0.702 0.000 0.866 29 T HN 0.323 nan 8.240 nan 0.000 0.444 30 F N 1.109 121.074 119.950 0.025 0.000 2.458 30 F HA 0.602 5.129 4.527 0.000 0.000 0.330 30 F C 0.537 176.362 175.800 0.042 0.000 1.082 30 F CA -1.621 56.406 58.000 0.046 0.000 0.995 30 F CB 0.679 39.735 39.000 0.093 0.000 1.170 30 F HN -0.206 nan 8.300 nan 0.000 0.478 31 K N 0.957 121.500 120.400 0.238 0.000 2.237 31 K HA 0.693 5.013 4.320 0.000 0.000 0.270 31 K C -0.981 175.714 176.600 0.157 0.000 1.015 31 K CA -0.471 55.907 56.287 0.151 0.000 0.949 31 K CB 0.704 33.272 32.500 0.112 0.000 0.976 31 K HN 0.538 nan 8.250 nan 0.000 0.472 32 V N 2.652 122.626 119.914 0.099 0.000 2.487 32 V HA 0.531 4.651 4.120 0.000 0.000 0.298 32 V C -0.142 175.970 176.094 0.031 0.000 1.028 32 V CA -0.911 61.429 62.300 0.067 0.000 0.860 32 V CB 1.476 33.334 31.823 0.058 0.000 0.991 32 V HN 0.897 nan 8.190 nan 0.000 0.427 33 R N 3.727 124.229 120.500 0.003 0.000 2.343 33 R HA 0.716 5.056 4.340 0.000 0.000 0.320 33 R C -1.500 174.752 176.300 -0.079 0.000 0.956 33 R CA -0.374 55.707 56.100 -0.032 0.000 0.836 33 R CB 1.777 32.052 30.300 -0.041 0.000 1.151 33 R HN 0.545 nan 8.270 nan 0.000 0.450 34 V N 5.311 125.183 119.914 -0.069 0.000 2.481 34 V HA 0.295 4.415 4.120 0.000 0.000 0.286 34 V C -0.138 175.883 176.094 -0.122 0.000 1.042 34 V CA -0.636 61.609 62.300 -0.090 0.000 0.928 34 V CB 1.772 33.574 31.823 -0.034 0.000 0.986 34 V HN 0.502 nan 8.190 nan 0.000 0.462 35 V N 4.203 123.999 119.914 -0.197 0.000 2.394 35 V HA 0.649 4.769 4.120 0.000 0.000 0.282 35 V C 0.158 176.241 176.094 -0.019 0.000 1.031 35 V CA -0.118 62.091 62.300 -0.152 0.000 0.881 35 V CB 1.622 33.243 31.823 -0.337 0.000 0.982 35 V HN 0.984 nan 8.190 nan 0.000 0.451 36 T N 3.804 118.367 114.554 0.014 0.000 2.916 36 T HA 0.399 4.749 4.350 0.000 0.000 0.305 36 T C 0.690 175.417 174.700 0.044 0.000 1.119 36 T CA -0.641 61.485 62.100 0.043 0.000 1.008 36 T CB 1.741 70.628 68.868 0.031 0.000 1.129 36 T HN 0.615 nan 8.240 nan 0.000 0.480 37 R N 1.678 122.208 120.500 0.050 0.000 2.235 37 R HA 0.134 4.474 4.340 0.000 0.000 0.213 37 R C 0.212 176.529 176.300 0.029 0.000 1.059 37 R CA 0.563 56.687 56.100 0.040 0.000 0.997 37 R CB 0.092 30.415 30.300 0.039 0.000 0.884 37 R HN 0.382 nan 8.270 nan 0.000 0.462 38 N N -0.365 118.351 118.700 0.027 0.000 2.675 38 N HA 0.164 4.904 4.740 0.000 0.000 0.254 38 N C -2.451 173.070 175.510 0.018 0.000 1.224 38 N CA -2.098 50.964 53.050 0.021 0.000 0.777 38 N CB 1.545 40.044 38.487 0.020 0.000 1.256 38 N HN -0.262 nan 8.380 nan 0.000 0.531 39 P HA -0.070 nan 4.420 nan 0.000 0.226 39 P C 0.961 178.268 177.300 0.011 0.000 1.146 39 P CA 0.743 63.850 63.100 0.012 0.000 0.773 39 P CB 0.429 32.135 31.700 0.009 0.000 0.772 40 R N -1.012 119.494 120.500 0.012 0.000 2.275 40 R HA 0.102 4.442 4.340 0.000 0.000 0.199 40 R C 0.962 177.269 176.300 0.012 0.000 0.989 40 R CA 0.166 56.272 56.100 0.010 0.000 1.016 40 R CB -1.160 29.146 30.300 0.010 0.000 0.918 40 R HN 0.415 nan 8.270 nan 0.000 0.473 41 K N 0.937 121.345 120.400 0.014 0.000 2.527 41 K HA -0.084 4.236 4.320 0.000 0.000 0.278 41 K C 1.523 178.131 176.600 0.014 0.000 0.981 41 K CA 0.427 56.723 56.287 0.015 0.000 1.009 41 K CB 0.624 33.136 32.500 0.020 0.000 0.895 41 K HN -0.040 nan 8.250 nan 0.000 0.493 42 K N 2.535 122.943 120.400 0.013 0.000 2.074 42 K HA -0.242 4.078 4.320 0.000 0.000 0.209 42 K C 1.950 178.559 176.600 0.014 0.000 1.048 42 K CA 1.900 58.194 56.287 0.012 0.000 0.926 42 K CB -0.603 31.904 32.500 0.012 0.000 0.713 42 K HN 0.722 nan 8.250 nan 0.000 0.444 43 A N 0.182 123.012 122.820 0.017 0.000 1.933 43 A HA 0.124 4.444 4.320 0.000 0.000 0.218 43 A C 2.529 180.123 177.584 0.017 0.000 1.175 43 A CA 2.039 54.087 52.037 0.018 0.000 0.628 43 A CB -1.031 17.983 19.000 0.024 0.000 0.814 43 A HN 0.732 nan 8.150 nan 0.000 0.444 44 A N -0.423 122.407 122.820 0.017 0.000 1.872 44 A HA -0.066 4.254 4.320 0.000 0.000 0.214 44 A C 2.242 179.832 177.584 0.011 0.000 1.187 44 A CA 1.927 53.972 52.037 0.014 0.000 0.614 44 A CB -0.503 18.505 19.000 0.014 0.000 0.826 44 A HN 0.347 nan 8.150 nan 0.000 0.442 45 K N -0.212 120.194 120.400 0.011 0.000 2.063 45 K HA -0.095 4.225 4.320 0.000 0.000 0.208 45 K C 2.202 178.807 176.600 0.009 0.000 1.048 45 K CA 1.538 57.831 56.287 0.009 0.000 0.928 45 K CB -0.778 31.727 32.500 0.009 0.000 0.713 45 K HN 0.741 nan 8.250 nan 0.000 0.442 46 E N 0.473 120.679 120.200 0.010 0.000 2.077 46 E HA -0.044 4.306 4.350 0.000 0.000 0.193 46 E C 2.187 178.792 176.600 0.010 0.000 0.989 46 E CA 1.311 57.717 56.400 0.010 0.000 0.800 46 E CB -0.585 29.121 29.700 0.010 0.000 0.746 46 E HN 0.490 nan 8.360 nan 0.000 0.452 47 L N 0.020 121.249 121.223 0.010 0.000 2.042 47 L HA -0.158 4.182 4.340 0.000 0.000 0.210 47 L C 2.900 179.776 176.870 0.009 0.000 1.076 47 L CA 1.691 56.537 54.840 0.010 0.000 0.749 47 L CB -0.478 41.586 42.059 0.009 0.000 0.893 47 L HN 0.136 nan 8.230 nan 0.000 0.432 48 R N 0.446 120.951 120.500 0.008 0.000 2.081 48 R HA -0.153 4.187 4.340 0.000 0.000 0.235 48 R C 2.345 178.651 176.300 0.009 0.000 1.131 48 R CA 1.319 57.424 56.100 0.008 0.000 0.960 48 R CB -0.210 30.094 30.300 0.007 0.000 0.856 48 R HN 0.316 nan 8.270 nan 0.000 0.436 49 L N 0.448 121.675 121.223 0.008 0.000 2.131 49 L HA -0.186 4.154 4.340 0.000 0.000 0.210 49 L C 2.093 178.968 176.870 0.008 0.000 1.092 49 L CA 1.375 56.220 54.840 0.008 0.000 0.759 49 L CB -0.209 41.854 42.059 0.007 0.000 0.903 49 L HN 0.309 nan 8.230 nan 0.000 0.435 50 Q N -0.660 119.146 119.800 0.009 0.000 2.444 50 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 50 Q C 1.308 177.316 176.000 0.013 0.000 0.948 50 Q CA 0.583 56.392 55.803 0.010 0.000 0.946 50 Q CB 0.488 29.232 28.738 0.010 0.000 1.027 50 Q HN 0.600 nan 8.270 nan 0.000 0.513 51 G N -0.114 108.694 108.800 0.013 0.000 2.192 51 G HA2 -0.196 3.764 3.960 0.000 0.000 0.193 51 G HA3 -0.196 3.764 3.960 0.000 0.000 0.193 51 G C 0.145 175.057 174.900 0.019 0.000 0.999 51 G CA -0.253 44.857 45.100 0.016 0.000 0.659 51 G HN 0.458 nan 8.290 nan 0.000 0.503 52 A N 0.248 123.078 122.820 0.017 0.000 2.371 52 A HA 0.613 4.933 4.320 0.000 0.000 0.257 52 A C 0.473 178.063 177.584 0.011 0.000 1.089 52 A CA 0.375 52.422 52.037 0.016 0.000 0.794 52 A CB 0.481 19.487 19.000 0.010 0.000 1.029 52 A HN 0.497 nan 8.150 nan 0.000 0.488 53 E N 1.502 121.708 120.200 0.010 0.000 2.259 53 E HA 0.431 4.781 4.350 0.000 0.000 0.281 53 E C -1.220 175.376 176.600 -0.006 0.000 1.037 53 E CA -0.267 56.135 56.400 0.005 0.000 0.854 53 E CB 0.734 30.438 29.700 0.008 0.000 1.051 53 E HN 0.373 nan 8.360 nan 0.000 0.409 54 V N 5.494 125.404 119.914 -0.006 0.000 2.459 54 V HA 0.355 4.475 4.120 0.000 0.000 0.295 54 V C -0.042 176.045 176.094 -0.012 0.000 1.029 54 V CA -0.691 61.602 62.300 -0.012 0.000 0.874 54 V CB 1.405 33.226 31.823 -0.003 0.000 0.985 54 V HN 0.555 nan 8.190 nan 0.000 0.438 55 V N 1.623 121.523 119.914 -0.022 0.000 2.914 55 V HA 0.646 4.766 4.120 0.000 0.000 0.314 55 V C -0.570 175.519 176.094 -0.008 0.000 1.084 55 V CA -0.836 61.455 62.300 -0.015 0.000 0.963 55 V CB 1.988 33.797 31.823 -0.022 0.000 1.025 55 V HN 0.745 nan 8.190 nan 0.000 0.432 56 Q N 1.497 121.300 119.800 0.004 0.000 2.286 56 Q HA 0.692 5.032 4.340 0.000 0.000 0.257 56 Q C -0.187 175.828 176.000 0.024 0.000 0.941 56 Q CA 0.646 56.458 55.803 0.014 0.000 0.912 56 Q CB 1.118 29.865 28.738 0.015 0.000 1.192 56 Q HN 1.408 nan 8.270 nan 0.000 0.410 57 G N 2.943 111.767 108.800 0.040 0.000 2.655 57 G HA2 0.222 4.182 3.960 0.000 0.000 0.296 57 G HA3 0.222 4.182 3.960 0.000 0.000 0.296 57 G C -1.950 173.002 174.900 0.086 0.000 1.485 57 G CA -0.585 44.554 45.100 0.064 0.000 0.869 57 G HN 0.520 nan 8.290 nan 0.000 0.540 58 D N 0.446 120.892 120.400 0.076 0.000 2.391 58 D HA 0.272 4.912 4.640 0.000 0.000 0.245 58 D C 1.151 177.490 176.300 0.065 0.000 1.069 58 D CA -0.460 53.579 54.000 0.065 0.000 0.831 58 D CB 2.375 43.195 40.800 0.034 0.000 1.204 58 D HN 0.387 nan 8.370 nan 0.000 0.503 59 Q N 1.535 121.370 119.800 0.057 0.000 2.368 59 Q HA -0.124 4.216 4.340 0.000 0.000 0.210 59 Q C 0.459 176.437 176.000 -0.037 0.000 0.982 59 Q CA 0.974 56.772 55.803 -0.008 0.000 0.884 59 Q CB 0.385 29.078 28.738 -0.074 0.000 0.933 59 Q HN 0.462 nan 8.270 nan 0.000 0.460 60 D N 0.481 120.868 120.400 -0.022 0.000 2.317 60 D HA -0.069 4.571 4.640 0.000 0.000 0.211 60 D C 0.108 176.393 176.300 -0.026 0.000 0.966 60 D CA 0.798 54.778 54.000 -0.034 0.000 0.876 60 D CB 0.059 40.842 40.800 -0.028 0.000 0.927 60 D HN 0.105 nan 8.370 nan 0.000 0.519 61 D N 0.915 121.310 120.400 -0.007 0.000 2.412 61 D HA 0.021 4.661 4.640 0.000 0.000 0.224 61 D C 0.944 177.245 176.300 0.001 0.000 1.093 61 D CA -0.209 53.790 54.000 -0.002 0.000 0.850 61 D CB 1.349 42.155 40.800 0.010 0.000 1.046 61 D HN -0.064 nan 8.370 nan 0.000 0.507 62 Q N 2.646 122.439 119.800 -0.012 0.000 2.096 62 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 62 Q C 1.423 177.424 176.000 0.003 0.000 0.982 62 Q CA 1.441 57.237 55.803 -0.012 0.000 0.850 62 Q CB 0.448 29.173 28.738 -0.022 0.000 0.901 62 Q HN 0.420 nan 8.270 nan 0.000 0.422 63 V N 0.623 120.540 119.914 0.004 0.000 2.379 63 V HA -0.247 3.873 4.120 0.000 0.000 0.245 63 V C 2.189 178.295 176.094 0.018 0.000 1.044 63 V CA 1.506 63.811 62.300 0.008 0.000 1.036 63 V CB -0.353 31.473 31.823 0.005 0.000 0.664 63 V HN 0.382 nan 8.190 nan 0.000 0.453 64 I N -0.831 119.753 120.570 0.024 0.000 2.353 64 I HA -0.211 3.959 4.170 0.000 0.000 0.248 64 I C 2.504 178.655 176.117 0.057 0.000 1.119 64 I CA 1.122 62.444 61.300 0.036 0.000 1.417 64 I CB -0.326 37.696 38.000 0.037 0.000 1.078 64 I HN 0.246 nan 8.210 nan 0.000 0.421 65 M N 0.194 119.834 119.600 0.068 0.000 2.159 65 M HA -0.228 4.252 4.480 0.000 0.000 0.263 65 M C 2.210 178.563 176.300 0.089 0.000 1.063 65 M CA 1.643 57.009 55.300 0.110 0.000 1.110 65 M CB -1.196 31.456 32.600 0.086 0.000 1.374 65 M HN 0.304 nan 8.290 nan 0.000 0.411 66 E N 0.694 120.923 120.200 0.049 0.000 2.051 66 E HA -0.166 4.184 4.350 0.000 0.000 0.192 66 E C 2.119 178.741 176.600 0.037 0.000 0.991 66 E CA 0.987 57.409 56.400 0.037 0.000 0.799 66 E CB -0.046 29.665 29.700 0.019 0.000 0.748 66 E HN 0.464 nan 8.360 nan 0.000 0.449 67 L N 0.444 121.687 121.223 0.034 0.000 2.079 67 L HA -0.179 4.161 4.340 0.000 0.000 0.210 67 L C 2.652 179.539 176.870 0.029 0.000 1.081 67 L CA 1.138 55.994 54.840 0.028 0.000 0.752 67 L CB -0.454 41.619 42.059 0.023 0.000 0.896 67 L HN 0.248 nan 8.230 nan 0.000 0.433 68 A N -0.333 122.511 122.820 0.040 0.000 1.969 68 A HA -0.071 4.249 4.320 0.000 0.000 0.218 68 A C 2.138 179.735 177.584 0.021 0.000 1.169 68 A CA 1.169 53.219 52.037 0.021 0.000 0.635 68 A CB -0.429 18.591 19.000 0.033 0.000 0.810 68 A HN 0.397 nan 8.150 nan 0.000 0.445 69 L N -0.194 121.063 121.223 0.058 0.000 2.567 69 L HA 0.069 4.409 4.340 0.000 0.000 0.225 69 L C -0.037 176.855 176.870 0.038 0.000 1.119 69 L CA -0.418 54.459 54.840 0.061 0.000 0.871 69 L CB -0.335 41.780 42.059 0.093 0.000 1.036 69 L HN 0.212 nan 8.230 nan 0.000 0.459 70 N N 0.972 119.691 118.700 0.032 0.000 2.454 70 N HA 0.127 4.867 4.740 0.000 0.000 0.260 70 N C 1.182 176.713 175.510 0.035 0.000 1.218 70 N CA 1.214 54.281 53.050 0.028 0.000 0.904 70 N CB 1.077 39.579 38.487 0.025 0.000 1.065 70 N HN 0.280 nan 8.380 nan 0.000 0.462 71 G N 0.422 109.246 108.800 0.040 0.000 2.205 71 G HA2 -0.261 3.700 3.960 0.000 0.000 0.261 71 G HA3 -0.261 3.700 3.960 0.000 0.000 0.261 71 G C 0.299 175.251 174.900 0.087 0.000 0.980 71 G CA 0.343 45.480 45.100 0.061 0.000 0.632 71 G HN 0.912 nan 8.290 nan 0.000 0.533 72 A N -0.285 122.577 122.820 0.069 0.000 2.477 72 A HA 0.576 4.896 4.320 0.000 0.000 0.246 72 A C 0.824 178.495 177.584 0.144 0.000 1.078 72 A CA 0.894 52.987 52.037 0.093 0.000 0.770 72 A CB 0.278 19.306 19.000 0.047 0.000 1.011 72 A HN 1.388 nan 8.150 nan 0.000 0.494 73 Y N 2.619 122.992 120.300 0.122 0.000 2.220 73 Y HA 0.288 4.838 4.550 0.000 0.000 0.291 73 Y C 0.730 176.725 175.900 0.159 0.000 1.129 73 Y CA 1.322 59.551 58.100 0.214 0.000 1.161 73 Y CB -0.064 38.544 38.460 0.247 0.000 0.997 73 Y HN 0.907 nan 8.280 nan 0.000 0.522 74 A N -0.968 121.699 122.820 -0.253 0.000 2.602 74 A HA 0.613 4.933 4.320 0.000 0.000 0.290 74 A C -1.148 176.362 177.584 -0.124 0.000 1.114 74 A CA -0.104 51.713 52.037 -0.367 0.000 0.683 74 A CB 1.126 19.705 19.000 -0.702 0.000 1.281 74 A HN 0.145 nan 8.150 nan 0.000 0.416 75 T N -0.345 114.158 114.554 -0.086 0.000 2.933 75 T HA 0.576 4.926 4.350 0.000 0.000 0.305 75 T C -1.863 172.873 174.700 0.060 0.000 1.092 75 T CA -0.266 61.856 62.100 0.038 0.000 1.008 75 T CB 0.808 69.764 68.868 0.146 0.000 1.102 75 T HN 1.194 nan 8.240 nan 0.000 0.469 76 F N 5.991 125.957 119.950 0.026 0.000 2.385 76 F HA 0.715 5.242 4.527 0.000 0.000 0.360 76 F C -0.988 174.921 175.800 0.181 0.000 1.122 76 F CA -1.148 56.868 58.000 0.028 0.000 1.090 76 F CB 0.361 39.361 39.000 -0.001 0.000 1.150 76 F HN 0.454 nan 8.300 nan 0.000 0.472 77 I N 7.559 127.739 120.570 -0.650 0.000 2.362 77 I HA 0.439 4.609 4.170 0.000 0.000 0.289 77 I C -1.014 174.630 176.117 -0.788 0.000 0.994 77 I CA -0.997 60.048 61.300 -0.426 0.000 1.158 77 I CB 1.745 39.661 38.000 -0.139 0.000 1.315 77 I HN 0.422 nan 8.210 nan 0.000 0.451 78 V N 6.045 125.657 119.914 -0.503 0.000 2.735 78 V HA 0.705 4.825 4.120 0.000 0.000 0.310 78 V C -0.292 175.722 176.094 -0.134 0.000 1.061 78 V CA -0.074 62.032 62.300 -0.324 0.000 0.913 78 V CB 2.496 34.261 31.823 -0.097 0.000 1.005 78 V HN 0.856 nan 8.190 nan 0.000 0.428 79 T N 2.330 116.820 114.554 -0.107 0.000 2.887 79 T HA 0.512 4.862 4.350 0.000 0.000 0.288 79 T C -0.650 174.047 174.700 -0.006 0.000 1.021 79 T CA -0.724 61.351 62.100 -0.043 0.000 1.000 79 T CB 1.549 70.402 68.868 -0.025 0.000 1.034 79 T HN 0.628 nan 8.240 nan 0.000 0.467 80 N N 1.073 119.783 118.700 0.016 0.000 2.609 80 N HA 0.183 4.923 4.740 0.000 0.000 0.234 80 N C 0.292 175.783 175.510 -0.031 0.000 1.001 80 N CA -1.085 51.996 53.050 0.052 0.000 0.926 80 N CB 0.346 38.891 38.487 0.097 0.000 1.130 80 N HN 0.786 nan 8.380 nan 0.000 0.510 81 Y N 3.158 123.320 120.300 -0.231 0.000 2.193 81 Y HA -0.177 4.373 4.550 0.000 0.000 0.285 81 Y C 0.767 176.396 175.900 -0.452 0.000 1.166 81 Y CA 1.839 59.683 58.100 -0.427 0.000 1.181 81 Y CB -0.059 37.992 38.460 -0.681 0.000 0.976 81 Y HN 0.634 nan 8.280 nan 0.000 0.520 82 W N 0.478 121.739 121.300 -0.064 0.000 2.825 82 W HA 0.011 4.671 4.660 0.000 0.000 0.243 82 W C 2.189 178.618 176.519 -0.150 0.000 1.293 82 W CA 0.663 57.937 57.345 -0.118 0.000 1.403 82 W CB -0.151 29.303 29.460 -0.010 0.000 1.134 82 W HN 0.150 nan 8.180 nan 0.000 0.666 83 E N 0.968 121.159 120.200 -0.015 0.000 2.047 83 E HA -0.185 4.165 4.350 0.000 0.000 0.191 83 E C 2.025 178.580 176.600 -0.075 0.000 0.987 83 E CA 2.235 58.626 56.400 -0.015 0.000 0.799 83 E CB -0.243 29.445 29.700 -0.020 0.000 0.752 83 E HN 0.062 nan 8.360 nan 0.000 0.449 84 S N -2.071 113.522 115.700 -0.178 0.000 2.666 84 S HA 0.165 4.635 4.470 0.000 0.000 0.239 84 S C 0.475 174.908 174.600 -0.278 0.000 1.031 84 S CA 0.070 58.165 58.200 -0.175 0.000 1.015 84 S CB -0.529 62.585 63.200 -0.143 0.000 0.981 84 S HN 0.317 nan 8.310 nan 0.000 0.547 85 C N 2.012 120.992 119.300 -0.532 0.000 4.028 85 C HA -0.109 4.351 4.460 0.000 0.000 0.300 85 C C 0.640 175.248 174.990 -0.637 0.000 1.399 85 C CA 0.698 59.196 59.018 -0.867 0.000 2.051 85 C CB -3.062 24.506 27.740 -0.287 0.000 1.318 85 C HN 0.784 nan 8.230 nan 0.000 0.696 86 S N -0.884 114.459 115.700 -0.595 0.000 2.669 86 S HA 0.387 4.857 4.470 0.000 0.000 0.315 86 S C 0.672 175.226 174.600 -0.077 0.000 1.106 86 S CA -0.267 57.801 58.200 -0.221 0.000 1.107 86 S CB 1.085 64.192 63.200 -0.154 0.000 0.990 86 S HN 0.643 nan 8.310 nan 0.000 0.471 87 Q N 3.284 123.166 119.800 0.137 0.000 2.096 87 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 87 Q C 1.316 177.326 176.000 0.017 0.000 0.982 87 Q CA 1.920 57.807 55.803 0.140 0.000 0.850 87 Q CB -0.048 28.742 28.738 0.088 0.000 0.901 87 Q HN 0.873 nan 8.270 nan 0.000 0.422 88 E N 0.163 120.354 120.200 -0.016 0.000 2.077 88 E HA -0.264 4.086 4.350 0.000 0.000 0.193 88 E C 2.035 178.596 176.600 -0.065 0.000 0.989 88 E CA 1.336 57.708 56.400 -0.047 0.000 0.800 88 E CB -0.076 29.595 29.700 -0.049 0.000 0.746 88 E HN 0.450 nan 8.360 nan 0.000 0.452 89 Q N 0.975 120.733 119.800 -0.069 0.000 2.050 89 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 89 Q C 2.085 178.039 176.000 -0.077 0.000 0.980 89 Q CA 1.633 57.387 55.803 -0.081 0.000 0.840 89 Q CB 0.013 28.693 28.738 -0.096 0.000 0.898 89 Q HN 0.214 nan 8.270 nan 0.000 0.424 90 E N -0.724 119.443 120.200 -0.055 0.000 2.110 90 E HA -0.161 4.189 4.350 0.000 0.000 0.193 90 E C 1.888 178.461 176.600 -0.046 0.000 0.988 90 E CA 1.251 57.633 56.400 -0.031 0.000 0.804 90 E CB 0.159 29.879 29.700 0.032 0.000 0.745 90 E HN 0.277 nan 8.360 nan 0.000 0.458 91 V N 1.110 120.985 119.914 -0.066 0.000 2.358 91 V HA -0.229 3.891 4.120 0.000 0.000 0.246 91 V C 2.431 178.420 176.094 -0.176 0.000 1.047 91 V CA 2.010 64.239 62.300 -0.118 0.000 1.035 91 V CB -0.466 31.285 31.823 -0.122 0.000 0.658 91 V HN 0.242 nan 8.190 nan 0.000 0.452 92 K N -0.275 120.035 120.400 -0.151 0.000 2.057 92 K HA -0.227 4.093 4.320 0.000 0.000 0.207 92 K C 2.283 178.783 176.600 -0.167 0.000 1.049 92 K CA 1.651 57.838 56.287 -0.166 0.000 0.931 92 K CB -0.092 32.334 32.500 -0.123 0.000 0.714 92 K HN 0.534 nan 8.250 nan 0.000 0.440 93 Q N -0.735 118.984 119.800 -0.135 0.000 2.050 93 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 93 Q C 2.169 178.070 176.000 -0.166 0.000 0.980 93 Q CA 1.495 57.217 55.803 -0.135 0.000 0.840 93 Q CB -0.217 28.454 28.738 -0.111 0.000 0.898 93 Q HN 0.500 nan 8.270 nan 0.000 0.424 94 G N 1.398 110.108 108.800 -0.150 0.000 2.421 94 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 94 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 94 G C 1.305 176.005 174.900 -0.334 0.000 1.171 94 G CA 0.699 45.692 45.100 -0.178 0.000 0.775 94 G HN 0.184 nan 8.290 nan 0.000 0.543 95 K N -0.315 119.857 120.400 -0.379 0.000 2.097 95 K HA 0.001 4.321 4.320 0.000 0.000 0.205 95 K C 2.397 178.814 176.600 -0.304 0.000 1.050 95 K CA 0.999 56.985 56.287 -0.502 0.000 0.938 95 K CB -0.279 31.761 32.500 -0.767 0.000 0.718 95 K HN 0.311 nan 8.250 nan 0.000 0.442 96 L N 1.400 122.479 121.223 -0.240 0.000 2.012 96 L HA -0.165 4.175 4.340 0.000 0.000 0.210 96 L C 1.839 178.617 176.870 -0.154 0.000 1.073 96 L CA 1.656 56.400 54.840 -0.161 0.000 0.748 96 L CB -0.409 41.572 42.059 -0.131 0.000 0.891 96 L HN 0.091 nan 8.230 nan 0.000 0.431 97 L N -0.429 120.680 121.223 -0.190 0.000 2.093 97 L HA -0.089 4.251 4.340 0.000 0.000 0.208 97 L C 2.747 179.505 176.870 -0.187 0.000 1.085 97 L CA 0.969 55.719 54.840 -0.150 0.000 0.755 97 L CB -0.989 40.969 42.059 -0.167 0.000 0.904 97 L HN 0.409 nan 8.230 nan 0.000 0.435 98 A N 0.080 122.606 122.820 -0.490 0.000 1.908 98 A HA -0.247 4.073 4.320 0.000 0.000 0.218 98 A C 1.943 179.341 177.584 -0.309 0.000 1.181 98 A CA 2.068 53.628 52.037 -0.796 0.000 0.627 98 A CB -0.537 17.608 19.000 -1.424 0.000 0.818 98 A HN 0.338 nan 8.150 nan 0.000 0.445 99 D N 0.023 120.323 120.400 -0.167 0.000 2.097 99 D HA -0.123 4.517 4.640 0.000 0.000 0.195 99 D C 1.977 178.234 176.300 -0.072 0.000 0.989 99 D CA 1.122 55.074 54.000 -0.081 0.000 0.827 99 D CB -0.360 40.422 40.800 -0.031 0.000 0.966 99 D HN 0.459 nan 8.370 nan 0.000 0.456 100 L N 0.630 121.815 121.223 -0.064 0.000 2.017 100 L HA -0.157 4.183 4.340 0.000 0.000 0.208 100 L C 2.575 179.432 176.870 -0.022 0.000 1.073 100 L CA 1.156 55.977 54.840 -0.031 0.000 0.745 100 L CB -0.470 41.583 42.059 -0.011 0.000 0.894 100 L HN -0.024 nan 8.230 nan 0.000 0.432 101 A N 0.222 123.033 122.820 -0.016 0.000 1.908 101 A HA -0.285 4.035 4.320 0.000 0.000 0.218 101 A C 2.346 179.921 177.584 -0.016 0.000 1.181 101 A CA 2.164 54.206 52.037 0.009 0.000 0.627 101 A CB -0.511 18.543 19.000 0.090 0.000 0.818 101 A HN 0.316 nan 8.150 nan 0.000 0.445 102 R N -0.067 120.409 120.500 -0.040 0.000 2.073 102 R HA -0.052 4.288 4.340 0.000 0.000 0.229 102 R C 2.298 178.575 176.300 -0.039 0.000 1.120 102 R CA 1.981 58.052 56.100 -0.048 0.000 0.967 102 R CB -0.536 29.709 30.300 -0.091 0.000 0.862 102 R HN 0.544 nan 8.270 nan 0.000 0.436 103 R N -0.528 119.949 120.500 -0.038 0.000 2.073 103 R HA -0.012 4.328 4.340 0.000 0.000 0.229 103 R C 1.458 177.744 176.300 -0.022 0.000 1.120 103 R CA 1.200 57.284 56.100 -0.028 0.000 0.967 103 R CB -0.229 30.056 30.300 -0.025 0.000 0.862 103 R HN 0.202 nan 8.270 nan 0.000 0.436 104 L N 0.483 121.692 121.223 -0.024 0.000 2.465 104 L HA 0.213 4.553 4.340 0.000 0.000 0.224 104 L C 1.218 178.060 176.870 -0.048 0.000 1.145 104 L CA 1.595 56.419 54.840 -0.026 0.000 0.834 104 L CB -0.487 41.560 42.059 -0.019 0.000 0.944 104 L HN 0.555 nan 8.230 nan 0.000 0.451 105 G N -0.143 108.626 108.800 -0.051 0.000 2.246 105 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 105 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 105 G C 0.143 174.926 174.900 -0.196 0.000 1.055 105 G CA -0.091 44.965 45.100 -0.073 0.000 0.851 105 G HN 0.182 nan 8.290 nan 0.000 0.500 106 L N 0.296 121.422 121.223 -0.161 0.000 2.514 106 L HA 0.219 4.559 4.340 0.000 0.000 0.280 106 L C 1.903 178.658 176.870 -0.190 0.000 1.223 106 L CA 0.397 55.105 54.840 -0.221 0.000 0.864 106 L CB 0.373 42.379 42.059 -0.090 0.000 1.118 106 L HN 0.361 nan 8.230 nan 0.000 0.494 107 H N 2.897 121.995 119.070 0.047 0.000 2.482 107 H HA 0.059 4.615 4.556 0.000 0.000 0.286 107 H C -0.603 174.794 175.328 0.115 0.000 1.017 107 H CA 0.676 56.781 56.048 0.095 0.000 1.322 107 H CB 0.225 30.115 29.762 0.213 0.000 1.426 107 H HN 0.515 nan 8.280 nan 0.000 0.546 108 Y N -0.307 119.917 120.300 -0.125 0.000 2.521 108 Y HA 0.369 4.919 4.550 0.000 0.000 0.328 108 Y C -1.805 173.997 175.900 -0.163 0.000 1.151 108 Y CA -1.215 56.800 58.100 -0.141 0.000 1.054 108 Y CB 1.245 39.583 38.460 -0.203 0.000 1.338 108 Y HN -0.308 nan 8.280 nan 0.000 0.453 109 V N 5.397 124.924 119.914 -0.645 0.000 2.588 109 V HA 0.568 4.688 4.120 0.000 0.000 0.304 109 V C -1.057 174.534 176.094 -0.837 0.000 1.042 109 V CA -0.989 60.966 62.300 -0.575 0.000 0.877 109 V CB 1.795 33.401 31.823 -0.363 0.000 0.996 109 V HN 0.570 nan 8.190 nan 0.000 0.425 110 V N 5.059 124.657 119.914 -0.525 0.000 2.350 110 V HA 0.368 4.488 4.120 0.000 0.000 0.276 110 V C -0.848 175.089 176.094 -0.262 0.000 1.028 110 V CA -0.600 61.514 62.300 -0.310 0.000 0.860 110 V CB 1.097 32.910 31.823 -0.016 0.000 0.990 110 V HN 0.771 nan 8.190 nan 0.000 0.453 111 Y N 3.609 123.637 120.300 -0.453 0.000 2.341 111 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 111 Y C 0.681 176.392 175.900 -0.315 0.000 1.014 111 Y CA -0.531 57.274 58.100 -0.491 0.000 1.111 111 Y CB 2.028 40.088 38.460 -0.667 0.000 1.194 111 Y HN 0.527 nan 8.280 nan 0.000 0.462 112 S N 5.165 120.290 115.700 -0.957 0.000 3.483 112 S HA 0.449 4.919 4.470 0.000 0.000 0.274 112 S C 0.256 174.327 174.600 -0.881 0.000 1.289 112 S CA 0.006 57.821 58.200 -0.641 0.000 0.938 112 S CB -1.268 61.702 63.200 -0.383 0.000 1.453 112 S HN 1.023 nan 8.310 nan 0.000 0.494 113 G N 2.763 111.186 108.800 -0.629 0.000 2.568 113 G HA2 0.757 4.717 3.960 0.000 0.000 0.293 113 G HA3 0.757 4.717 3.960 0.000 0.000 0.293 113 G C -0.999 173.756 174.900 -0.243 0.000 1.347 113 G CA -0.613 44.260 45.100 -0.379 0.000 1.039 113 G HN 0.608 nan 8.290 nan 0.000 0.523 114 L N -1.480 119.636 121.223 -0.178 0.000 2.568 114 L HA 0.329 4.669 4.340 0.000 0.000 0.257 114 L C -0.926 175.904 176.870 -0.067 0.000 1.024 114 L CA -1.036 53.659 54.840 -0.241 0.000 0.854 114 L CB 2.335 43.965 42.059 -0.714 0.000 1.460 114 L HN 0.435 nan 8.230 nan 0.000 0.409 115 E N 1.155 121.392 120.200 0.062 0.000 2.413 115 E HA -0.005 4.345 4.350 0.000 0.000 0.263 115 E C -0.144 176.435 176.600 -0.035 0.000 1.015 115 E CA 0.107 56.535 56.400 0.047 0.000 0.916 115 E CB 0.208 29.927 29.700 0.030 0.000 0.947 115 E HN 0.242 nan 8.360 nan 0.000 0.440 116 N N 3.441 122.109 118.700 -0.053 0.000 2.671 116 N HA 0.014 4.754 4.740 0.000 0.000 0.274 116 N C 0.340 175.748 175.510 -0.170 0.000 1.188 116 N CA 0.228 53.225 53.050 -0.089 0.000 1.065 116 N CB -0.113 38.346 38.487 -0.045 0.000 1.415 116 N HN 0.544 nan 8.380 nan 0.000 0.511 117 I N 1.430 121.813 120.570 -0.312 0.000 2.226 117 I HA -0.291 3.879 4.170 0.000 0.000 0.245 117 I C 2.288 178.254 176.117 -0.250 0.000 1.100 117 I CA 1.009 62.023 61.300 -0.477 0.000 1.374 117 I CB -0.012 37.537 38.000 -0.751 0.000 1.057 117 I HN 0.459 nan 8.210 nan 0.000 0.413 118 K N 1.345 121.630 120.400 -0.192 0.000 2.063 118 K HA -0.262 4.058 4.320 0.000 0.000 0.208 118 K C 2.222 178.775 176.600 -0.079 0.000 1.048 118 K CA 1.675 57.890 56.287 -0.120 0.000 0.928 118 K CB -0.023 32.417 32.500 -0.100 0.000 0.713 118 K HN 0.144 nan 8.250 nan 0.000 0.442 119 K N 0.580 120.937 120.400 -0.071 0.000 2.062 119 K HA -0.077 4.243 4.320 0.000 0.000 0.205 119 K C 2.073 178.657 176.600 -0.026 0.000 1.051 119 K CA 0.951 57.214 56.287 -0.040 0.000 0.941 119 K CB -0.032 32.450 32.500 -0.029 0.000 0.719 119 K HN 0.115 nan 8.250 nan 0.000 0.440 120 L N 0.959 122.162 121.223 -0.032 0.000 2.083 120 L HA -0.123 4.217 4.340 0.000 0.000 0.209 120 L C 2.074 178.955 176.870 0.018 0.000 1.083 120 L CA 1.701 56.545 54.840 0.008 0.000 0.752 120 L CB -0.512 41.567 42.059 0.033 0.000 0.899 120 L HN 0.423 nan 8.230 nan 0.000 0.433 121 T N -3.082 111.467 114.554 -0.008 0.000 3.235 121 T HA 0.459 4.809 4.350 0.000 0.000 0.251 121 T C 0.931 175.626 174.700 -0.007 0.000 1.060 121 T CA 0.170 62.272 62.100 0.003 0.000 0.949 121 T CB 0.174 69.039 68.868 -0.005 0.000 1.020 121 T HN 0.337 nan 8.240 nan 0.000 0.564 122 A N 0.144 122.958 122.820 -0.010 0.000 2.745 122 A HA 0.121 4.441 4.320 0.000 0.000 0.296 122 A C 1.774 179.348 177.584 -0.017 0.000 1.500 122 A CA 0.925 52.956 52.037 -0.010 0.000 0.766 122 A CB -2.233 16.766 19.000 -0.002 0.000 1.030 122 A HN 2.197 nan 8.150 nan 0.000 0.489 123 G N -1.748 107.035 108.800 -0.028 0.000 2.176 123 G HA2 -0.376 3.584 3.960 0.000 0.000 0.253 123 G HA3 -0.376 3.584 3.960 0.000 0.000 0.253 123 G C 0.854 175.734 174.900 -0.033 0.000 0.979 123 G CA 1.332 46.412 45.100 -0.033 0.000 0.641 123 G HN 1.289 nan 8.290 nan 0.000 0.530 124 R N -0.411 120.071 120.500 -0.030 0.000 2.062 124 R HA 0.304 4.644 4.340 0.000 0.000 0.226 124 R C 0.823 177.100 176.300 -0.038 0.000 1.125 124 R CA 0.854 56.939 56.100 -0.025 0.000 0.966 124 R CB -0.111 30.182 30.300 -0.013 0.000 0.861 124 R HN 0.401 nan 8.270 nan 0.000 0.433 125 L N 1.151 122.341 121.223 -0.056 0.000 2.313 125 L HA 0.517 4.857 4.340 0.000 0.000 0.283 125 L C -0.850 175.943 176.870 -0.128 0.000 1.013 125 L CA -0.940 53.849 54.840 -0.085 0.000 0.816 125 L CB 1.911 43.915 42.059 -0.091 0.000 1.236 125 L HN 0.134 nan 8.230 nan 0.000 0.419 126 A N 3.199 125.945 122.820 -0.123 0.000 2.330 126 A HA 0.880 5.200 4.320 0.000 0.000 0.313 126 A C -0.541 176.947 177.584 -0.159 0.000 1.124 126 A CA -0.454 51.503 52.037 -0.132 0.000 0.774 126 A CB 1.542 20.493 19.000 -0.083 0.000 1.198 126 A HN 0.743 nan 8.150 nan 0.000 0.465 127 A N 1.862 124.549 122.820 -0.221 0.000 2.457 127 A HA 0.644 4.964 4.320 0.000 0.000 0.283 127 A C 0.834 178.288 177.584 -0.217 0.000 1.166 127 A CA 0.171 52.067 52.037 -0.235 0.000 0.740 127 A CB 0.517 19.209 19.000 -0.514 0.000 1.181 127 A HN 2.005 nan 8.150 nan 0.000 0.446 128 A N 1.878 124.615 122.820 -0.139 0.000 1.940 128 A HA -0.166 4.154 4.320 0.000 0.000 0.219 128 A C 1.827 179.100 177.584 -0.518 0.000 1.176 128 A CA 2.028 53.922 52.037 -0.237 0.000 0.631 128 A CB -0.890 18.029 19.000 -0.134 0.000 0.814 128 A HN 1.135 nan 8.150 nan 0.000 0.446 129 H N -2.885 115.609 119.070 -0.959 0.000 2.524 129 H HA 0.021 4.577 4.556 0.000 0.000 0.282 129 H C 1.527 176.617 175.328 -0.398 0.000 1.016 129 H CA 1.198 56.637 56.048 -1.015 0.000 1.270 129 H CB -0.604 28.528 29.762 -1.050 0.000 1.394 129 H HN 0.478 nan 8.280 nan 0.000 0.568 130 F N 1.810 121.320 119.950 -0.733 0.000 2.243 130 F HA 0.044 4.571 4.527 0.000 0.000 0.287 130 F C 2.144 177.748 175.800 -0.326 0.000 1.067 130 F CA 0.632 58.331 58.000 -0.503 0.000 1.304 130 F CB -0.094 38.551 39.000 -0.592 0.000 1.087 130 F HN 0.022 nan 8.300 nan 0.000 0.513 131 D N 0.015 120.348 120.400 -0.112 0.000 2.123 131 D HA -0.136 4.504 4.640 0.000 0.000 0.196 131 D C 2.477 178.732 176.300 -0.075 0.000 0.992 131 D CA 1.535 55.474 54.000 -0.102 0.000 0.833 131 D CB -0.952 39.779 40.800 -0.115 0.000 0.954 131 D HN 0.349 nan 8.370 nan 0.000 0.455 132 G N 1.136 109.888 108.800 -0.080 0.000 2.446 132 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 132 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 132 G C 1.613 176.508 174.900 -0.008 0.000 1.168 132 G CA 0.746 45.820 45.100 -0.043 0.000 0.771 132 G HN 0.276 nan 8.290 nan 0.000 0.551 133 K N 0.226 120.623 120.400 -0.005 0.000 2.097 133 K HA -0.027 4.293 4.320 0.000 0.000 0.206 133 K C 2.732 179.406 176.600 0.124 0.000 1.049 133 K CA 0.876 57.224 56.287 0.101 0.000 0.933 133 K CB -0.335 32.149 32.500 -0.027 0.000 0.717 133 K HN 0.283 nan 8.250 nan 0.000 0.442 134 G N 1.415 110.232 108.800 0.029 0.000 2.408 134 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 134 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 134 G C 1.360 176.283 174.900 0.039 0.000 1.150 134 G CA 0.694 45.814 45.100 0.034 0.000 0.776 134 G HN 0.401 nan 8.290 nan 0.000 0.542 135 E N 0.002 120.209 120.200 0.012 0.000 2.077 135 E HA -0.104 4.246 4.350 0.000 0.000 0.193 135 E C 2.536 179.149 176.600 0.021 0.000 0.989 135 E CA 1.076 57.478 56.400 0.004 0.000 0.800 135 E CB -0.077 29.602 29.700 -0.036 0.000 0.746 135 E HN 0.242 nan 8.360 nan 0.000 0.452 136 V N 1.283 121.203 119.914 0.010 0.000 2.358 136 V HA -0.233 3.887 4.120 0.000 0.000 0.246 136 V C 2.114 178.252 176.094 0.074 0.000 1.047 136 V CA 2.105 64.386 62.300 -0.031 0.000 1.035 136 V CB -0.557 31.191 31.823 -0.125 0.000 0.658 136 V HN 0.305 nan 8.190 nan 0.000 0.452 137 E N -0.011 120.253 120.200 0.107 0.000 2.065 137 E HA -0.337 4.013 4.350 0.000 0.000 0.201 137 E C 2.258 178.941 176.600 0.138 0.000 1.016 137 E CA 1.921 58.402 56.400 0.135 0.000 0.818 137 E CB -0.160 29.625 29.700 0.142 0.000 0.749 137 E HN 0.716 nan 8.360 nan 0.000 0.453 138 E N -0.135 120.131 120.200 0.109 0.000 2.106 138 E HA -0.212 4.138 4.350 0.000 0.000 0.192 138 E C 1.910 178.565 176.600 0.092 0.000 0.984 138 E CA 0.747 57.199 56.400 0.086 0.000 0.806 138 E CB -0.141 29.599 29.700 0.065 0.000 0.750 138 E HN 0.334 nan 8.360 nan 0.000 0.458 139 Y N -0.249 120.030 120.300 -0.034 0.000 2.181 139 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 139 Y C 1.698 177.531 175.900 -0.111 0.000 1.146 139 Y CA 1.835 59.873 58.100 -0.103 0.000 1.164 139 Y CB -0.240 38.107 38.460 -0.188 0.000 0.982 139 Y HN 0.060 nan 8.280 nan 0.000 0.515 140 F N 0.169 120.065 119.950 -0.091 0.000 2.091 140 F HA -0.295 4.232 4.527 0.000 0.000 0.299 140 F C 2.366 178.061 175.800 -0.175 0.000 1.103 140 F CA 1.938 59.836 58.000 -0.169 0.000 1.228 140 F CB -0.368 38.532 39.000 -0.167 0.000 0.984 140 F HN -0.053 nan 8.300 nan 0.000 0.477 141 R N 0.425 120.969 120.500 0.073 0.000 2.075 141 R HA -0.098 4.242 4.340 0.000 0.000 0.232 141 R C 1.824 178.088 176.300 -0.061 0.000 1.126 141 R CA 1.381 57.490 56.100 0.016 0.000 0.963 141 R CB -1.048 29.271 30.300 0.031 0.000 0.858 141 R HN 0.160 nan 8.270 nan 0.000 0.435 142 D N 0.253 120.585 120.400 -0.113 0.000 2.149 142 D HA -0.139 4.501 4.640 0.000 0.000 0.198 142 D C 1.705 177.871 176.300 -0.224 0.000 0.990 142 D CA 1.469 55.377 54.000 -0.154 0.000 0.839 142 D CB -0.111 40.596 40.800 -0.154 0.000 0.948 142 D HN 0.432 nan 8.370 nan 0.000 0.460 143 I N -4.012 116.345 120.570 -0.356 0.000 3.603 143 I HA 0.286 4.456 4.170 0.000 0.000 0.297 143 I C 1.082 177.089 176.117 -0.184 0.000 1.269 143 I CA 0.693 61.791 61.300 -0.337 0.000 1.361 143 I CB 0.283 37.956 38.000 -0.545 0.000 1.063 143 I HN 0.022 nan 8.210 nan 0.000 0.448 144 G N 1.699 110.426 108.800 -0.120 0.000 2.167 144 G HA2 -0.157 3.803 3.960 0.000 0.000 0.194 144 G HA3 -0.157 3.803 3.960 0.000 0.000 0.194 144 G C -0.119 174.777 174.900 -0.008 0.000 1.027 144 G CA -0.050 45.020 45.100 -0.049 0.000 0.717 144 G HN 0.250 nan 8.290 nan 0.000 0.501 145 V N 1.891 121.818 119.914 0.020 0.000 2.465 145 V HA 0.485 4.605 4.120 0.000 0.000 0.279 145 V C -1.357 174.793 176.094 0.093 0.000 1.045 145 V CA -1.467 60.883 62.300 0.084 0.000 0.938 145 V CB 1.498 33.452 31.823 0.218 0.000 0.986 145 V HN 0.252 nan 8.190 nan 0.000 0.467 146 P HA 0.241 nan 4.420 nan 0.000 0.275 146 P C -0.723 176.614 177.300 0.061 0.000 1.276 146 P CA 0.048 63.226 63.100 0.130 0.000 0.782 146 P CB 0.574 32.399 31.700 0.208 0.000 0.851 147 M N 3.026 122.627 119.600 0.002 0.000 2.371 147 M HA 0.318 4.798 4.480 0.000 0.000 0.287 147 M C -1.614 174.621 176.300 -0.110 0.000 1.149 147 M CA -0.185 54.985 55.300 -0.217 0.000 0.929 147 M CB 2.659 35.054 32.600 -0.343 0.000 1.683 147 M HN 0.063 nan 8.290 nan 0.000 0.470 148 T N 2.494 116.935 114.554 -0.188 0.000 2.807 148 T HA 0.412 4.762 4.350 0.000 0.000 0.279 148 T C -0.507 174.138 174.700 -0.091 0.000 0.993 148 T CA -0.327 61.759 62.100 -0.023 0.000 0.970 148 T CB 1.422 70.367 68.868 0.129 0.000 0.950 148 T HN 0.622 nan 8.240 nan 0.000 0.441 149 S N 2.357 118.040 115.700 -0.029 0.000 2.480 149 S HA 0.567 5.037 4.470 0.000 0.000 0.286 149 S C -0.056 174.527 174.600 -0.027 0.000 1.180 149 S CA -0.772 57.410 58.200 -0.028 0.000 1.075 149 S CB 0.203 63.419 63.200 0.028 0.000 0.996 149 S HN 0.630 nan 8.310 nan 0.000 0.487 150 V N 4.297 124.178 119.914 -0.054 0.000 2.347 150 V HA 0.646 4.766 4.120 0.000 0.000 0.280 150 V C -0.307 175.750 176.094 -0.061 0.000 1.021 150 V CA -0.908 61.371 62.300 -0.034 0.000 0.847 150 V CB 0.766 32.591 31.823 0.002 0.000 0.990 150 V HN 0.834 nan 8.190 nan 0.000 0.444 151 R N 4.547 125.025 120.500 -0.037 0.000 2.215 151 R HA 0.584 4.924 4.340 0.000 0.000 0.337 151 R C -1.066 175.223 176.300 -0.018 0.000 1.010 151 R CA -0.629 55.444 56.100 -0.046 0.000 0.871 151 R CB 1.333 31.632 30.300 -0.002 0.000 1.134 151 R HN 0.651 nan 8.270 nan 0.000 0.477 152 L N 5.357 126.570 121.223 -0.016 0.000 2.397 152 L HA 0.310 4.651 4.340 0.000 0.000 0.271 152 L C -1.571 175.334 176.870 0.059 0.000 1.148 152 L CA -1.287 53.575 54.840 0.038 0.000 0.825 152 L CB 0.186 42.328 42.059 0.137 0.000 1.117 152 L HN 0.441 nan 8.230 nan 0.000 0.456 153 P HA 0.061 nan 4.420 nan 0.000 0.282 153 P C -0.607 176.759 177.300 0.109 0.000 1.287 153 P CA -0.836 62.291 63.100 0.046 0.000 0.792 153 P CB 0.646 32.317 31.700 -0.048 0.000 1.163 154 C N 1.561 120.925 119.300 0.107 0.000 2.419 154 C HA -0.009 4.451 4.460 0.000 0.000 0.398 154 C C 0.247 175.336 174.990 0.165 0.000 1.498 154 C CA -0.109 59.007 59.018 0.163 0.000 1.494 154 C CB -2.514 25.352 27.740 0.211 0.000 2.485 154 C HN 0.216 nan 8.230 nan 0.000 0.608 155 Y N 6.952 127.262 120.300 0.017 0.000 2.425 155 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 155 Y C 0.982 176.832 175.900 -0.084 0.000 1.157 155 Y CA -0.639 57.372 58.100 -0.148 0.000 1.372 155 Y CB -0.287 38.115 38.460 -0.096 0.000 1.253 155 Y HN 0.674 nan 8.280 nan 0.000 0.536 156 F N 0.568 120.413 119.950 -0.175 0.000 2.192 156 F HA -0.190 4.337 4.527 0.000 0.000 0.301 156 F C 1.852 177.327 175.800 -0.543 0.000 1.079 156 F CA 1.161 58.844 58.000 -0.528 0.000 1.303 156 F CB -0.947 37.221 39.000 -1.386 0.000 1.024 156 F HN 0.479 nan 8.300 nan 0.000 0.494 157 E N 0.148 120.217 120.200 -0.218 0.000 2.267 157 E HA -0.178 4.172 4.350 0.000 0.000 0.197 157 E C 1.768 178.415 176.600 0.078 0.000 0.998 157 E CA 0.912 57.322 56.400 0.016 0.000 0.830 157 E CB -0.534 29.212 29.700 0.076 0.000 0.751 157 E HN 0.293 nan 8.360 nan 0.000 0.491 158 N N 0.139 118.923 118.700 0.141 0.000 2.348 158 N HA -0.129 4.611 4.740 0.000 0.000 0.185 158 N C 1.395 177.024 175.510 0.198 0.000 1.019 158 N CA 0.702 53.811 53.050 0.099 0.000 0.880 158 N CB -0.115 38.554 38.487 0.304 0.000 0.965 158 N HN 0.267 nan 8.380 nan 0.000 0.437 159 L N 0.151 121.568 121.223 0.324 0.000 2.362 159 L HA -0.034 4.306 4.340 0.000 0.000 0.219 159 L C 1.643 178.660 176.870 0.245 0.000 1.134 159 L CA 0.541 55.641 54.840 0.433 0.000 0.807 159 L CB -0.203 42.236 42.059 0.633 0.000 0.927 159 L HN 0.122 nan 8.230 nan 0.000 0.447 160 L N -1.618 119.615 121.223 0.016 0.000 2.567 160 L HA 0.035 4.375 4.340 0.000 0.000 0.225 160 L C 1.852 178.646 176.870 -0.127 0.000 1.119 160 L CA 0.329 55.066 54.840 -0.172 0.000 0.871 160 L CB -0.075 41.848 42.059 -0.227 0.000 1.036 160 L HN 0.344 nan 8.230 nan 0.000 0.459 161 S N -2.729 112.875 115.700 -0.159 0.000 3.669 161 S HA 0.089 4.559 4.470 0.000 0.000 0.171 161 S C 1.651 176.114 174.600 -0.230 0.000 0.855 161 S CA -0.402 57.638 58.200 -0.267 0.000 1.037 161 S CB -0.211 62.685 63.200 -0.506 0.000 1.477 161 S HN 0.087 nan 8.310 nan 0.000 0.854 162 H N 1.280 120.201 119.070 -0.247 0.000 2.387 162 H HA 0.132 4.688 4.556 0.000 0.000 0.299 162 H C 0.688 175.771 175.328 -0.409 0.000 1.099 162 H CA 1.287 57.062 56.048 -0.456 0.000 1.315 162 H CB -0.407 28.848 29.762 -0.845 0.000 1.380 162 H HN 0.472 nan 8.280 nan 0.000 0.513 163 F N 0.084 120.149 119.950 0.192 0.000 2.668 163 F HA 0.201 4.728 4.527 0.000 0.000 0.301 163 F C 0.511 176.414 175.800 0.171 0.000 1.106 163 F CA -1.001 57.109 58.000 0.183 0.000 1.289 163 F CB -0.217 38.900 39.000 0.195 0.000 1.006 163 F HN -0.107 nan 8.300 nan 0.000 0.535 164 L N 3.871 125.245 121.223 0.252 0.000 2.628 164 L HA 0.134 4.474 4.340 0.000 0.000 0.274 164 L C -2.231 174.779 176.870 0.234 0.000 1.209 164 L CA -1.331 53.647 54.840 0.230 0.000 0.930 164 L CB -0.072 42.063 42.059 0.126 0.000 1.183 164 L HN -0.130 nan 8.230 nan 0.000 0.492 165 P HA 0.064 nan 4.420 nan 0.000 0.267 165 P C -1.234 176.237 177.300 0.284 0.000 1.200 165 P CA -0.015 63.223 63.100 0.230 0.000 0.772 165 P CB 0.500 32.305 31.700 0.174 0.000 0.855 166 Q N 1.963 121.935 119.800 0.287 0.000 2.309 166 Q HA 0.273 4.613 4.340 0.000 0.000 0.264 166 Q C -0.108 176.024 176.000 0.220 0.000 1.008 166 Q CA -0.910 55.047 55.803 0.257 0.000 0.853 166 Q CB 1.407 30.231 28.738 0.144 0.000 1.314 166 Q HN 0.260 nan 8.270 nan 0.000 0.448 167 K N 1.206 121.667 120.400 0.102 0.000 2.491 167 K HA 0.098 4.418 4.320 0.000 0.000 0.279 167 K C -0.125 176.398 176.600 -0.129 0.000 1.026 167 K CA 0.169 56.314 56.287 -0.237 0.000 1.070 167 K CB 0.334 32.720 32.500 -0.190 0.000 0.887 167 K HN 0.732 nan 8.250 nan 0.000 0.481 168 A N 5.916 128.635 122.820 -0.169 0.000 2.366 168 A HA 0.226 4.546 4.320 0.000 0.000 0.249 168 A C -1.231 176.313 177.584 -0.067 0.000 1.084 168 A CA -1.065 50.931 52.037 -0.069 0.000 0.794 168 A CB -0.125 18.854 19.000 -0.035 0.000 1.034 168 A HN 0.463 nan 8.150 nan 0.000 0.491 169 P HA -0.213 nan 4.420 nan 0.000 0.217 169 P C 0.706 177.986 177.300 -0.033 0.000 1.151 169 P CA 1.895 64.979 63.100 -0.027 0.000 0.849 169 P CB -0.109 31.582 31.700 -0.014 0.000 0.787 170 D N -1.702 118.679 120.400 -0.032 0.000 2.263 170 D HA -0.054 4.586 4.640 0.000 0.000 0.208 170 D C 1.594 177.865 176.300 -0.049 0.000 0.971 170 D CA 1.445 55.427 54.000 -0.030 0.000 0.867 170 D CB -1.086 39.705 40.800 -0.015 0.000 0.929 170 D HN 0.271 nan 8.370 nan 0.000 0.492 171 G N -0.559 108.190 108.800 -0.085 0.000 2.234 171 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 171 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 171 G C 1.146 175.964 174.900 -0.138 0.000 0.987 171 G CA 0.833 45.864 45.100 -0.115 0.000 0.625 171 G HN 0.892 nan 8.290 nan 0.000 0.532 172 K N -0.454 119.884 120.400 -0.103 0.000 2.437 172 K HA 0.771 5.091 4.320 0.000 0.000 0.205 172 K C 0.817 177.367 176.600 -0.085 0.000 1.026 172 K CA 1.635 57.878 56.287 -0.073 0.000 1.153 172 K CB -0.031 32.453 32.500 -0.026 0.000 0.863 172 K HN 2.130 nan 8.250 nan 0.000 0.502 173 S N -1.975 113.619 115.700 -0.176 0.000 2.636 173 S HA 0.721 5.191 4.470 0.000 0.000 0.266 173 S C -1.513 172.894 174.600 -0.322 0.000 1.147 173 S CA -0.816 57.294 58.200 -0.151 0.000 0.815 173 S CB 0.639 63.787 63.200 -0.087 0.000 1.119 173 S HN 0.245 nan 8.310 nan 0.000 0.470 174 Y N -0.286 119.986 120.300 -0.045 0.000 2.562 174 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 174 Y C -0.460 175.452 175.900 0.021 0.000 1.025 174 Y CA -1.032 57.069 58.100 0.003 0.000 1.082 174 Y CB 1.752 40.217 38.460 0.009 0.000 1.264 174 Y HN 0.662 nan 8.280 nan 0.000 0.478 175 L N 3.247 124.594 121.223 0.206 0.000 2.333 175 L HA 0.460 4.800 4.340 0.000 0.000 0.280 175 L C -1.260 175.704 176.870 0.157 0.000 1.004 175 L CA -0.954 53.978 54.840 0.155 0.000 0.820 175 L CB 1.787 43.910 42.059 0.107 0.000 1.247 175 L HN 0.382 nan 8.230 nan 0.000 0.416 176 L N 2.614 123.917 121.223 0.134 0.000 2.257 176 L HA 0.381 4.721 4.340 0.000 0.000 0.290 176 L C -0.109 176.802 176.870 0.069 0.000 1.044 176 L CA 0.522 55.434 54.840 0.120 0.000 0.810 176 L CB 1.407 43.533 42.059 0.111 0.000 1.193 176 L HN 0.497 nan 8.230 nan 0.000 0.425 177 S N 6.667 122.414 115.700 0.078 0.000 2.567 177 S HA 0.521 4.992 4.470 0.000 0.000 0.262 177 S C -0.725 173.845 174.600 -0.049 0.000 1.237 177 S CA -0.303 57.909 58.200 0.019 0.000 1.093 177 S CB 0.026 63.248 63.200 0.038 0.000 1.095 177 S HN 0.505 nan 8.310 nan 0.000 0.489 178 L N 5.593 126.696 121.223 -0.200 0.000 2.415 178 L HA 0.503 4.843 4.340 0.000 0.000 0.268 178 L C -2.626 173.982 176.870 -0.437 0.000 0.984 178 L CA -1.771 52.791 54.840 -0.464 0.000 0.853 178 L CB 1.717 43.483 42.059 -0.490 0.000 1.215 178 L HN 0.129 nan 8.230 nan 0.000 0.419 179 P HA 0.187 nan 4.420 nan 0.000 0.219 179 P C 0.556 177.742 177.300 -0.190 0.000 1.832 179 P CA -0.171 62.688 63.100 -0.400 0.000 1.014 179 P CB -0.062 31.405 31.700 -0.389 0.000 1.939 180 T N -2.641 111.866 114.554 -0.077 0.000 3.067 180 T HA 0.203 4.553 4.350 0.000 0.000 0.257 180 T C 1.315 176.045 174.700 0.051 0.000 1.105 180 T CA 0.729 62.866 62.100 0.061 0.000 1.104 180 T CB -0.682 68.218 68.868 0.054 0.000 0.925 180 T HN 0.353 nan 8.240 nan 0.000 0.498 181 G N 2.178 110.987 108.800 0.015 0.000 2.627 181 G HA2 -0.338 3.622 3.960 0.000 0.000 0.312 181 G HA3 -0.338 3.622 3.960 0.000 0.000 0.312 181 G C 0.290 175.211 174.900 0.034 0.000 1.299 181 G CA 0.513 45.625 45.100 0.021 0.000 0.989 181 G HN 0.445 nan 8.290 nan 0.000 0.547 182 D N 0.027 120.447 120.400 0.034 0.000 2.355 182 D HA 0.161 4.801 4.640 0.000 0.000 0.218 182 D C 1.119 177.444 176.300 0.042 0.000 1.004 182 D CA 0.610 54.632 54.000 0.037 0.000 0.880 182 D CB 0.195 41.012 40.800 0.028 0.000 0.911 182 D HN 0.274 nan 8.370 nan 0.000 0.528 183 V N 4.087 124.028 119.914 0.045 0.000 2.406 183 V HA 0.176 4.296 4.120 0.000 0.000 0.272 183 V C -1.991 174.135 176.094 0.054 0.000 1.043 183 V CA -1.551 60.773 62.300 0.040 0.000 0.915 183 V CB 1.392 33.236 31.823 0.035 0.000 0.988 183 V HN -0.041 nan 8.190 nan 0.000 0.466 184 P HA 0.117 nan 4.420 nan 0.000 0.271 184 P C -0.566 176.755 177.300 0.036 0.000 1.216 184 P CA -0.212 62.926 63.100 0.063 0.000 0.776 184 P CB 0.843 32.562 31.700 0.032 0.000 0.881 185 M N 2.808 122.451 119.600 0.071 0.000 2.300 185 M HA 0.228 4.708 4.480 0.000 0.000 0.348 185 M C -0.127 176.176 176.300 0.004 0.000 1.151 185 M CA -0.521 54.763 55.300 -0.028 0.000 1.046 185 M CB 0.888 33.477 32.600 -0.019 0.000 1.647 185 M HN 0.280 nan 8.290 nan 0.000 0.451 186 D N 2.511 122.833 120.400 -0.129 0.000 2.357 186 D HA 0.487 5.127 4.640 0.000 0.000 0.242 186 D C -0.126 176.184 176.300 0.017 0.000 1.153 186 D CA 0.597 54.563 54.000 -0.056 0.000 0.918 186 D CB 1.416 42.151 40.800 -0.109 0.000 1.181 186 D HN 0.845 nan 8.370 nan 0.000 0.435 187 G N -0.295 108.555 108.800 0.082 0.000 2.646 187 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 187 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 187 G C -1.084 173.600 174.900 -0.359 0.000 1.445 187 G CA -0.673 44.437 45.100 0.017 0.000 0.814 187 G HN 0.507 nan 8.290 nan 0.000 0.495 188 M N -0.940 118.070 119.600 -0.983 0.000 2.773 188 M HA 0.757 5.237 4.480 0.000 0.000 0.270 188 M C -1.142 174.272 176.300 -1.477 0.000 1.238 188 M CA -0.910 53.681 55.300 -1.182 0.000 0.832 188 M CB 1.759 34.094 32.600 -0.443 0.000 1.672 188 M HN 0.733 nan 8.290 nan 0.000 0.480 189 S N 0.581 115.735 115.700 -0.910 0.000 2.489 189 S HA 0.306 4.776 4.470 0.000 0.000 0.277 189 S C 0.573 174.918 174.600 -0.425 0.000 1.230 189 S CA -0.505 57.363 58.200 -0.553 0.000 1.053 189 S CB 1.355 64.490 63.200 -0.107 0.000 0.955 189 S HN 0.696 nan 8.310 nan 0.000 0.488 190 V N 5.281 124.859 119.914 -0.560 0.000 2.594 190 V HA -0.097 4.023 4.120 0.000 0.000 0.253 190 V C 2.319 178.213 176.094 -0.334 0.000 1.069 190 V CA 2.635 64.542 62.300 -0.655 0.000 1.082 190 V CB -0.790 30.309 31.823 -1.207 0.000 0.680 190 V HN 1.054 nan 8.190 nan 0.000 0.469 191 S N -1.185 114.398 115.700 -0.195 0.000 2.547 191 S HA -0.103 4.367 4.470 0.000 0.000 0.235 191 S C 1.246 175.812 174.600 -0.057 0.000 0.980 191 S CA 1.127 59.280 58.200 -0.079 0.000 0.941 191 S CB -0.354 62.859 63.200 0.023 0.000 0.763 191 S HN 0.698 nan 8.310 nan 0.000 0.532 192 D N 0.686 121.038 120.400 -0.079 0.000 2.340 192 D HA 0.192 4.832 4.640 0.000 0.000 0.217 192 D C 1.357 177.598 176.300 -0.099 0.000 1.081 192 D CA -0.055 53.911 54.000 -0.056 0.000 0.842 192 D CB 0.340 41.127 40.800 -0.022 0.000 0.934 192 D HN 0.345 nan 8.370 nan 0.000 0.511 193 L N 1.084 122.218 121.223 -0.148 0.000 2.056 193 L HA 0.044 4.384 4.340 0.000 0.000 0.207 193 L C 2.160 178.927 176.870 -0.172 0.000 1.078 193 L CA 1.773 56.512 54.840 -0.167 0.000 0.749 193 L CB -0.883 41.050 42.059 -0.209 0.000 0.901 193 L HN 0.051 nan 8.230 nan 0.000 0.433 194 G N 0.077 108.777 108.800 -0.167 0.000 2.529 194 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 194 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 194 G C -0.669 174.168 174.900 -0.104 0.000 1.177 194 G CA 1.096 46.100 45.100 -0.161 0.000 0.773 194 G HN 0.401 nan 8.290 nan 0.000 0.573 195 P HA 0.043 nan 4.420 nan 0.000 0.223 195 P C 2.008 179.288 177.300 -0.033 0.000 1.151 195 P CA 0.341 63.424 63.100 -0.029 0.000 0.787 195 P CB 0.023 31.715 31.700 -0.013 0.000 0.788 196 V N -0.328 119.550 119.914 -0.061 0.000 2.261 196 V HA -0.198 3.922 4.120 0.000 0.000 0.246 196 V C 2.453 178.509 176.094 -0.063 0.000 1.047 196 V CA 1.817 64.076 62.300 -0.069 0.000 1.015 196 V CB -1.238 30.535 31.823 -0.084 0.000 0.642 196 V HN -0.033 nan 8.190 nan 0.000 0.446 197 V N -0.240 119.624 119.914 -0.084 0.000 2.407 197 V HA -0.238 3.882 4.120 0.000 0.000 0.248 197 V C 2.375 178.472 176.094 0.006 0.000 1.055 197 V CA 1.970 64.233 62.300 -0.062 0.000 1.049 197 V CB -0.654 31.047 31.823 -0.203 0.000 0.662 197 V HN 0.500 nan 8.190 nan 0.000 0.455 198 L N 0.229 121.459 121.223 0.011 0.000 2.046 198 L HA -0.129 4.211 4.340 0.000 0.000 0.208 198 L C 2.530 179.478 176.870 0.129 0.000 1.077 198 L CA 2.145 57.044 54.840 0.098 0.000 0.747 198 L CB -0.729 41.389 42.059 0.098 0.000 0.896 198 L HN 0.272 nan 8.230 nan 0.000 0.432 199 S N -0.444 115.298 115.700 0.070 0.000 2.370 199 S HA -0.167 4.303 4.470 0.000 0.000 0.226 199 S C 1.929 176.583 174.600 0.090 0.000 1.033 199 S CA 1.722 59.963 58.200 0.069 0.000 1.011 199 S CB -0.468 62.741 63.200 0.016 0.000 0.852 199 S HN 0.458 nan 8.310 nan 0.000 0.457 200 L N 0.875 122.136 121.223 0.062 0.000 2.056 200 L HA -0.076 4.264 4.340 0.000 0.000 0.207 200 L C 2.192 179.187 176.870 0.207 0.000 1.078 200 L CA 1.000 55.917 54.840 0.129 0.000 0.749 200 L CB -0.577 41.571 42.059 0.148 0.000 0.901 200 L HN 0.282 nan 8.230 nan 0.000 0.433 201 L N -0.349 121.010 121.223 0.228 0.000 2.191 201 L HA -0.203 4.137 4.340 0.000 0.000 0.212 201 L C 2.312 179.368 176.870 0.309 0.000 1.103 201 L CA 1.301 56.279 54.840 0.230 0.000 0.769 201 L CB -0.358 41.707 42.059 0.009 0.000 0.908 201 L HN 0.225 nan 8.230 nan 0.000 0.438 202 K N 0.149 120.724 120.400 0.291 0.000 2.400 202 K HA 0.100 4.420 4.320 0.000 0.000 0.194 202 K C 0.694 177.379 176.600 0.143 0.000 1.033 202 K CA 0.436 56.878 56.287 0.258 0.000 1.021 202 K CB 0.290 32.910 32.500 0.200 0.000 0.808 202 K HN 0.324 nan 8.250 nan 0.000 0.505 203 M N -1.097 118.573 119.600 0.117 0.000 3.269 203 M HA 0.284 4.764 4.480 0.000 0.000 0.340 203 M C -2.637 173.673 176.300 0.018 0.000 1.662 203 M CA -1.429 53.919 55.300 0.079 0.000 0.547 203 M CB 1.175 33.853 32.600 0.130 0.000 1.449 203 M HN -0.261 nan 8.290 nan 0.000 0.459 204 P HA -0.168 nan 4.420 nan 0.000 0.217 204 P C 1.249 178.395 177.300 -0.258 0.000 1.151 204 P CA 1.593 64.316 63.100 -0.628 0.000 0.828 204 P CB -0.045 30.897 31.700 -1.262 0.000 0.788 205 E N 0.976 121.090 120.200 -0.142 0.000 2.153 205 E HA -0.175 4.175 4.350 0.000 0.000 0.194 205 E C 1.871 178.418 176.600 -0.088 0.000 0.988 205 E CA 1.259 57.618 56.400 -0.070 0.000 0.811 205 E CB -1.138 28.532 29.700 -0.050 0.000 0.746 205 E HN 0.084 nan 8.360 nan 0.000 0.466 206 K N -0.152 120.151 120.400 -0.162 0.000 2.283 206 K HA -0.075 4.245 4.320 0.000 0.000 0.202 206 K C 0.906 177.158 176.600 -0.579 0.000 1.048 206 K CA 1.080 57.128 56.287 -0.399 0.000 0.948 206 K CB -0.463 31.696 32.500 -0.568 0.000 0.742 206 K HN 0.506 nan 8.250 nan 0.000 0.458 207 Y N -1.149 119.179 120.300 0.046 0.000 2.500 207 Y HA 0.383 4.933 4.550 0.000 0.000 0.246 207 Y C 0.456 176.438 175.900 0.137 0.000 1.146 207 Y CA -0.899 57.256 58.100 0.092 0.000 1.230 207 Y CB 0.436 38.968 38.460 0.120 0.000 1.214 207 Y HN -0.193 nan 8.280 nan 0.000 0.526 208 V N 1.156 121.209 119.914 0.232 0.000 2.617 208 V HA 0.174 4.294 4.120 0.000 0.000 0.304 208 V C 1.362 177.543 176.094 0.145 0.000 1.040 208 V CA 1.696 64.136 62.300 0.233 0.000 1.149 208 V CB 0.242 32.173 31.823 0.181 0.000 0.914 208 V HN 0.757 nan 8.190 nan 0.000 0.487 209 G N 3.489 112.362 108.800 0.122 0.000 2.179 209 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 209 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 209 G C 0.194 175.146 174.900 0.086 0.000 0.977 209 G CA 0.291 45.441 45.100 0.083 0.000 0.641 209 G HN 0.664 nan 8.290 nan 0.000 0.533 210 Q N 0.296 120.168 119.800 0.121 0.000 2.230 210 Q HA 0.458 4.798 4.340 0.000 0.000 0.248 210 Q C -0.585 175.474 176.000 0.097 0.000 0.915 210 Q CA -0.562 55.315 55.803 0.124 0.000 0.900 210 Q CB 0.698 29.554 28.738 0.196 0.000 1.229 210 Q HN 0.267 nan 8.270 nan 0.000 0.439 211 N N 2.610 121.359 118.700 0.082 0.000 2.476 211 N HA 0.373 5.113 4.740 0.000 0.000 0.257 211 N C -0.979 174.568 175.510 0.063 0.000 0.970 211 N CA -0.163 52.925 53.050 0.063 0.000 0.938 211 N CB 1.067 39.593 38.487 0.065 0.000 1.144 211 N HN 0.437 nan 8.380 nan 0.000 0.500 212 I N 0.878 121.474 120.570 0.044 0.000 2.312 212 I HA 0.283 4.453 4.170 0.000 0.000 0.290 212 I C 1.043 177.172 176.117 0.020 0.000 1.008 212 I CA -0.819 60.500 61.300 0.032 0.000 1.226 212 I CB 1.315 39.313 38.000 -0.003 0.000 1.371 212 I HN 0.359 nan 8.210 nan 0.000 0.468 213 G N 7.648 116.467 108.800 0.031 0.000 2.349 213 G HA2 0.496 4.456 3.960 0.000 0.000 0.281 213 G HA3 0.496 4.456 3.960 0.000 0.000 0.281 213 G C -0.287 174.616 174.900 0.005 0.000 1.182 213 G CA -0.448 44.669 45.100 0.028 0.000 0.899 213 G HN 0.458 nan 8.290 nan 0.000 0.455 214 L N 1.884 123.102 121.223 -0.009 0.000 2.350 214 L HA 0.688 5.028 4.340 0.000 0.000 0.275 214 L C 0.588 177.436 176.870 -0.036 0.000 1.099 214 L CA -0.359 54.464 54.840 -0.028 0.000 0.808 214 L CB 1.647 43.680 42.059 -0.044 0.000 1.149 214 L HN 0.574 nan 8.230 nan 0.000 0.442 215 S N -0.513 115.164 115.700 -0.038 0.000 2.580 215 S HA 0.300 4.770 4.470 0.000 0.000 0.281 215 S C 0.053 174.646 174.600 -0.013 0.000 1.129 215 S CA -0.027 58.151 58.200 -0.038 0.000 0.862 215 S CB 1.551 64.736 63.200 -0.026 0.000 1.090 215 S HN 0.758 nan 8.310 nan 0.000 0.451 216 T N -0.916 113.650 114.554 0.019 0.000 3.044 216 T HA 0.474 4.824 4.350 0.000 0.000 0.260 216 T C 0.672 175.428 174.700 0.093 0.000 1.019 216 T CA 0.448 62.591 62.100 0.072 0.000 0.921 216 T CB -1.333 67.614 68.868 0.132 0.000 1.053 216 T HN 1.744 nan 8.240 nan 0.000 0.533 217 C N 0.783 120.126 119.300 0.072 0.000 3.068 217 C HA 0.744 5.204 4.460 0.000 0.000 0.344 217 C C -1.601 173.348 174.990 -0.068 0.000 1.223 217 C CA -1.570 57.438 59.018 -0.016 0.000 1.153 217 C CB 1.058 28.830 27.740 0.054 0.000 1.396 217 C HN 0.884 nan 8.230 nan 0.000 0.485 218 R N 1.126 121.465 120.500 -0.267 0.000 2.575 218 R HA 0.877 5.217 4.340 0.000 0.000 0.293 218 R C -1.461 174.613 176.300 -0.376 0.000 0.983 218 R CA -0.388 55.600 56.100 -0.186 0.000 0.887 218 R CB 1.411 31.656 30.300 -0.091 0.000 1.184 218 R HN 0.924 nan 8.270 nan 0.000 0.445 219 H N 1.167 120.346 119.070 0.181 0.000 2.961 219 H HA 0.269 4.825 4.556 0.000 0.000 0.371 219 H C -0.253 175.237 175.328 0.271 0.000 1.190 219 H CA -0.548 55.613 56.048 0.187 0.000 1.138 219 H CB 2.448 32.269 29.762 0.099 0.000 1.816 219 H HN 0.858 nan 8.280 nan 0.000 0.551 220 T N -1.576 113.173 114.554 0.325 0.000 2.788 220 T HA 0.366 4.716 4.350 0.000 0.000 0.287 220 T C 1.561 176.421 174.700 0.267 0.000 1.007 220 T CA -0.100 62.134 62.100 0.223 0.000 1.005 220 T CB 1.026 69.979 68.868 0.142 0.000 1.012 220 T HN 0.638 nan 8.240 nan 0.000 0.530 221 A N -0.055 122.837 122.820 0.120 0.000 1.940 221 A HA -0.130 4.190 4.320 0.000 0.000 0.219 221 A C 2.300 179.964 177.584 0.134 0.000 1.176 221 A CA 2.084 54.165 52.037 0.073 0.000 0.631 221 A CB -1.234 17.754 19.000 -0.019 0.000 0.814 221 A HN 1.052 nan 8.150 nan 0.000 0.446 222 E N -0.232 120.036 120.200 0.113 0.000 2.085 222 E HA -0.241 4.109 4.350 0.000 0.000 0.194 222 E C 1.896 178.560 176.600 0.107 0.000 0.994 222 E CA 1.572 58.032 56.400 0.099 0.000 0.801 222 E CB -0.130 29.616 29.700 0.076 0.000 0.743 222 E HN 0.767 nan 8.360 nan 0.000 0.453 223 E N -0.784 119.495 120.200 0.132 0.000 2.072 223 E HA -0.163 4.187 4.350 0.000 0.000 0.190 223 E C 1.880 178.476 176.600 -0.007 0.000 0.982 223 E CA 0.888 57.330 56.400 0.071 0.000 0.803 223 E CB -0.135 29.648 29.700 0.138 0.000 0.755 223 E HN 0.336 nan 8.360 nan 0.000 0.453 224 Y N 0.940 121.217 120.300 -0.038 0.000 2.114 224 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 224 Y C 2.413 178.290 175.900 -0.038 0.000 1.165 224 Y CA 1.476 59.546 58.100 -0.050 0.000 1.148 224 Y CB -0.529 37.939 38.460 0.014 0.000 0.972 224 Y HN 0.063 nan 8.280 nan 0.000 0.504 225 A N -0.211 122.701 122.820 0.153 0.000 1.877 225 A HA -0.162 4.158 4.320 0.000 0.000 0.216 225 A C 2.444 180.042 177.584 0.023 0.000 1.186 225 A CA 1.923 54.012 52.037 0.086 0.000 0.620 225 A CB -1.347 17.717 19.000 0.106 0.000 0.822 225 A HN 0.431 nan 8.150 nan 0.000 0.443 226 A N -0.435 122.394 122.820 0.015 0.000 1.908 226 A HA -0.060 4.260 4.320 0.000 0.000 0.218 226 A C 2.185 179.728 177.584 -0.069 0.000 1.181 226 A CA 1.585 53.609 52.037 -0.021 0.000 0.627 226 A CB -0.561 18.430 19.000 -0.016 0.000 0.818 226 A HN 0.479 nan 8.150 nan 0.000 0.445 227 L N -0.934 120.234 121.223 -0.091 0.000 2.109 227 L HA -0.094 4.246 4.340 0.000 0.000 0.207 227 L C 2.514 179.359 176.870 -0.042 0.000 1.086 227 L CA 0.692 55.479 54.840 -0.088 0.000 0.760 227 L CB -0.426 41.529 42.059 -0.175 0.000 0.910 227 L HN 0.358 nan 8.230 nan 0.000 0.437 228 L N -0.773 120.404 121.223 -0.077 0.000 2.046 228 L HA -0.219 4.121 4.340 0.000 0.000 0.208 228 L C 2.615 179.393 176.870 -0.153 0.000 1.077 228 L CA 1.501 56.250 54.840 -0.151 0.000 0.747 228 L CB -0.833 41.140 42.059 -0.145 0.000 0.896 228 L HN 0.259 nan 8.230 nan 0.000 0.432 229 T N -0.649 113.839 114.554 -0.110 0.000 2.684 229 T HA -0.269 4.081 4.350 0.000 0.000 0.267 229 T C 1.922 176.545 174.700 -0.128 0.000 1.036 229 T CA 1.657 63.691 62.100 -0.109 0.000 1.148 229 T CB -0.134 68.684 68.868 -0.085 0.000 0.863 229 T HN 0.247 nan 8.240 nan 0.000 0.436 230 K N -0.124 120.178 120.400 -0.163 0.000 2.026 230 K HA -0.169 4.151 4.320 0.000 0.000 0.208 230 K C 2.271 178.690 176.600 -0.302 0.000 1.048 230 K CA 1.388 57.522 56.287 -0.254 0.000 0.929 230 K CB -0.075 32.206 32.500 -0.364 0.000 0.713 230 K HN 0.454 nan 8.250 nan 0.000 0.439 231 H N -0.818 118.170 119.070 -0.136 0.000 2.415 231 H HA -0.019 4.537 4.556 0.000 0.000 0.297 231 H C 2.182 177.415 175.328 -0.158 0.000 1.048 231 H CA 1.794 57.757 56.048 -0.142 0.000 1.365 231 H CB 0.000 29.668 29.762 -0.158 0.000 1.421 231 H HN 0.447 nan 8.280 nan 0.000 0.533 232 T N -1.291 113.200 114.554 -0.105 0.000 3.067 232 T HA 0.003 4.353 4.350 0.000 0.000 0.261 232 T C 1.032 175.679 174.700 -0.089 0.000 1.110 232 T CA 0.311 62.326 62.100 -0.142 0.000 1.113 232 T CB 0.141 68.847 68.868 -0.269 0.000 0.917 232 T HN 0.088 nan 8.240 nan 0.000 0.499 233 R N 0.147 120.596 120.500 -0.085 0.000 3.875 233 R HA -0.077 4.263 4.340 0.000 0.000 0.321 233 R C -0.784 175.491 176.300 -0.042 0.000 1.196 233 R CA 0.770 56.833 56.100 -0.061 0.000 0.868 233 R CB -1.825 28.450 30.300 -0.042 0.000 1.333 233 R HN 0.385 nan 8.270 nan 0.000 0.522 234 K N -0.119 120.247 120.400 -0.055 0.000 2.259 234 K HA 0.476 4.796 4.320 0.000 0.000 0.249 234 K C -0.164 176.427 176.600 -0.016 0.000 0.942 234 K CA -0.944 55.343 56.287 -0.001 0.000 0.816 234 K CB 1.885 34.377 32.500 -0.015 0.000 1.155 234 K HN -0.105 nan 8.250 nan 0.000 0.428 235 V N 2.618 122.534 119.914 0.004 0.000 2.479 235 V HA 0.118 4.238 4.120 0.000 0.000 0.281 235 V C 0.023 176.045 176.094 -0.121 0.000 1.031 235 V CA -0.434 61.801 62.300 -0.108 0.000 1.038 235 V CB 0.802 32.528 31.823 -0.161 0.000 0.981 235 V HN 0.341 nan 8.190 nan 0.000 0.478 236 V N 5.516 125.326 119.914 -0.173 0.000 2.483 236 V HA 0.435 4.556 4.120 0.000 0.000 0.297 236 V C -0.448 175.579 176.094 -0.111 0.000 1.027 236 V CA -0.703 61.548 62.300 -0.082 0.000 0.855 236 V CB 1.450 33.262 31.823 -0.019 0.000 0.995 236 V HN 0.930 nan 8.190 nan 0.000 0.424 237 H N 1.679 120.795 119.070 0.077 0.000 2.499 237 H HA 0.380 4.936 4.556 0.000 0.000 0.340 237 H C -0.485 174.874 175.328 0.051 0.000 1.148 237 H CA -0.860 55.219 56.048 0.051 0.000 1.215 237 H CB 1.675 31.459 29.762 0.037 0.000 1.529 237 H HN 0.643 nan 8.280 nan 0.000 0.510 238 D N 1.377 121.884 120.400 0.179 0.000 2.434 238 D HA 0.008 4.648 4.640 0.000 0.000 0.252 238 D C 0.688 177.034 176.300 0.076 0.000 1.185 238 D CA 0.073 54.132 54.000 0.098 0.000 0.886 238 D CB 0.947 41.788 40.800 0.069 0.000 1.148 238 D HN 0.662 nan 8.370 nan 0.000 0.483 239 A N 4.589 127.442 122.820 0.054 0.000 2.168 239 A HA -0.067 4.253 4.320 0.000 0.000 0.215 239 A C 0.933 178.518 177.584 0.002 0.000 1.152 239 A CA 0.476 52.532 52.037 0.031 0.000 0.716 239 A CB -0.408 18.606 19.000 0.024 0.000 0.794 239 A HN 0.786 nan 8.150 nan 0.000 0.465 240 K N -1.443 118.954 120.400 -0.005 0.000 3.077 240 K HA -0.193 4.127 4.320 0.000 0.000 0.264 240 K C 0.054 176.634 176.600 -0.033 0.000 1.008 240 K CA 0.775 57.052 56.287 -0.017 0.000 0.740 240 K CB -1.769 30.724 32.500 -0.012 0.000 1.273 240 K HN 0.714 nan 8.250 nan 0.000 0.477 241 M N 1.486 121.054 119.600 -0.054 0.000 2.252 241 M HA 0.003 4.483 4.480 0.000 0.000 0.333 241 M C 0.852 177.108 176.300 -0.073 0.000 1.111 241 M CA 0.966 56.220 55.300 -0.077 0.000 1.140 241 M CB 0.606 33.136 32.600 -0.117 0.000 1.538 241 M HN 0.353 nan 8.290 nan 0.000 0.448 242 T N 0.926 115.449 114.554 -0.052 0.000 2.930 242 T HA 0.548 4.898 4.350 0.000 0.000 0.290 242 T C -2.421 172.284 174.700 0.009 0.000 1.052 242 T CA -1.705 60.383 62.100 -0.021 0.000 1.017 242 T CB 1.468 70.333 68.868 -0.005 0.000 1.137 242 T HN 0.421 nan 8.240 nan 0.000 0.511 243 P HA -0.008 nan 4.420 nan 0.000 0.220 243 P C 1.035 178.407 177.300 0.121 0.000 1.148 243 P CA 0.831 64.010 63.100 0.132 0.000 0.803 243 P CB 0.032 31.815 31.700 0.139 0.000 0.782 244 E N -0.315 119.920 120.200 0.058 0.000 2.209 244 E HA -0.183 4.167 4.350 0.000 0.000 0.196 244 E C 1.542 178.153 176.600 0.018 0.000 0.993 244 E CA 1.127 57.547 56.400 0.033 0.000 0.819 244 E CB -0.917 28.791 29.700 0.013 0.000 0.745 244 E HN 0.352 nan 8.360 nan 0.000 0.477 245 D N -0.763 119.635 120.400 -0.003 0.000 2.219 245 D HA -0.140 4.500 4.640 0.000 0.000 0.205 245 D C 1.461 177.694 176.300 -0.110 0.000 0.970 245 D CA 0.870 54.827 54.000 -0.071 0.000 0.851 245 D CB -0.144 40.583 40.800 -0.122 0.000 0.943 245 D HN 0.310 nan 8.370 nan 0.000 0.488 246 Y N 1.315 121.612 120.300 -0.006 0.000 2.184 246 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 246 Y C 2.526 178.365 175.900 -0.101 0.000 1.129 246 Y CA 0.943 59.041 58.100 -0.003 0.000 1.144 246 Y CB -0.237 38.263 38.460 0.066 0.000 0.995 246 Y HN -0.068 nan 8.280 nan 0.000 0.513 247 E N 0.780 121.034 120.200 0.090 0.000 2.130 247 E HA -0.269 4.081 4.350 0.000 0.000 0.196 247 E C 1.706 178.250 176.600 -0.094 0.000 0.998 247 E CA 1.470 57.856 56.400 -0.024 0.000 0.806 247 E CB -0.092 29.608 29.700 0.000 0.000 0.738 247 E HN 0.380 nan 8.360 nan 0.000 0.459 248 K N -0.147 120.215 120.400 -0.064 0.000 2.444 248 K HA -0.151 4.169 4.320 0.000 0.000 0.200 248 K C 1.279 177.821 176.600 -0.098 0.000 1.045 248 K CA 0.707 56.953 56.287 -0.067 0.000 0.934 248 K CB -0.095 32.379 32.500 -0.044 0.000 0.756 248 K HN 0.304 nan 8.250 nan 0.000 0.477 249 L N -0.719 120.379 121.223 -0.208 0.000 2.818 249 L HA 0.205 4.545 4.340 0.000 0.000 0.243 249 L C 1.366 178.006 176.870 -0.383 0.000 1.185 249 L CA -0.050 54.658 54.840 -0.220 0.000 0.988 249 L CB 0.222 42.199 42.059 -0.137 0.000 1.292 249 L HN 0.282 nan 8.230 nan 0.000 0.519 250 G N 1.519 110.140 108.800 -0.298 0.000 2.587 250 G HA2 -0.404 3.556 3.960 0.000 0.000 0.246 250 G HA3 -0.404 3.556 3.960 0.000 0.000 0.246 250 G C 0.431 175.278 174.900 -0.088 0.000 1.058 250 G CA 0.904 45.921 45.100 -0.139 0.000 0.658 250 G HN 0.448 nan 8.290 nan 0.000 0.538 251 F N 2.618 122.602 119.950 0.056 0.000 2.572 251 F HA 0.563 5.090 4.527 0.000 0.000 0.370 251 F C -1.110 174.730 175.800 0.067 0.000 1.103 251 F CA -2.535 55.500 58.000 0.059 0.000 1.286 251 F CB -0.412 38.628 39.000 0.066 0.000 1.105 251 F HN 0.080 nan 8.300 nan 0.000 0.583 252 P HA 0.211 nan 4.420 nan 0.000 0.269 252 P C 0.774 178.249 177.300 0.291 0.000 1.217 252 P CA 0.977 64.165 63.100 0.147 0.000 0.783 252 P CB 1.180 32.954 31.700 0.122 0.000 0.898 253 G N 0.983 109.930 108.800 0.245 0.000 2.604 253 G HA2 -0.288 3.672 3.960 0.000 0.000 0.205 253 G HA3 -0.288 3.672 3.960 0.000 0.000 0.205 253 G C 1.213 176.299 174.900 0.310 0.000 1.186 253 G CA 0.720 46.055 45.100 0.392 0.000 0.753 253 G HN 0.683 nan 8.290 nan 0.000 0.526 254 A N 0.730 123.559 122.820 0.015 0.000 1.855 254 A HA 0.212 4.532 4.320 0.000 0.000 0.215 254 A C 2.160 179.715 177.584 -0.049 0.000 1.191 254 A CA 2.549 54.439 52.037 -0.245 0.000 0.613 254 A CB -0.543 17.808 19.000 -1.082 0.000 0.829 254 A HN 0.628 nan 8.150 nan 0.000 0.442 255 R N -0.233 120.221 120.500 -0.077 0.000 2.120 255 R HA -0.165 4.175 4.340 0.000 0.000 0.234 255 R C 1.313 177.613 176.300 -0.002 0.000 1.123 255 R CA 1.859 57.943 56.100 -0.026 0.000 0.975 255 R CB -0.355 29.924 30.300 -0.034 0.000 0.866 255 R HN 0.552 nan 8.270 nan 0.000 0.446 256 D N 0.439 120.852 120.400 0.021 0.000 2.084 256 D HA -0.146 4.494 4.640 0.000 0.000 0.196 256 D C 1.890 178.223 176.300 0.055 0.000 0.985 256 D CA 1.247 55.269 54.000 0.036 0.000 0.826 256 D CB -0.138 40.718 40.800 0.093 0.000 0.978 256 D HN 0.158 nan 8.370 nan 0.000 0.456 257 L N 0.662 121.911 121.223 0.044 0.000 2.043 257 L HA -0.244 4.096 4.340 0.000 0.000 0.212 257 L C 2.451 179.287 176.870 -0.057 0.000 1.075 257 L CA 1.205 55.996 54.840 -0.080 0.000 0.752 257 L CB -0.537 41.337 42.059 -0.308 0.000 0.891 257 L HN 0.057 nan 8.230 nan 0.000 0.432 258 A N 0.109 122.939 122.820 0.016 0.000 1.908 258 A HA -0.227 4.093 4.320 0.000 0.000 0.218 258 A C 2.044 179.662 177.584 0.057 0.000 1.181 258 A CA 2.065 54.173 52.037 0.117 0.000 0.627 258 A CB -0.554 18.513 19.000 0.112 0.000 0.818 258 A HN 0.437 nan 8.150 nan 0.000 0.445 259 N N -0.733 117.948 118.700 -0.032 0.000 2.244 259 N HA -0.118 4.622 4.740 0.000 0.000 0.183 259 N C 1.707 177.070 175.510 -0.245 0.000 1.016 259 N CA 1.490 54.475 53.050 -0.108 0.000 0.866 259 N CB -0.479 37.929 38.487 -0.131 0.000 0.980 259 N HN 0.681 nan 8.380 nan 0.000 0.430 260 M N -0.542 118.830 119.600 -0.380 0.000 2.080 260 M HA -0.157 4.323 4.480 0.000 0.000 0.260 260 M C 1.285 177.136 176.300 -0.749 0.000 1.068 260 M CA 1.598 56.435 55.300 -0.772 0.000 1.109 260 M CB -0.176 31.983 32.600 -0.736 0.000 1.342 260 M HN -0.054 nan 8.290 nan 0.000 0.405 261 F N 0.435 120.193 119.950 -0.320 0.000 2.234 261 F HA -0.114 4.413 4.527 0.000 0.000 0.299 261 F C 2.448 178.222 175.800 -0.042 0.000 1.087 261 F CA 1.456 59.373 58.000 -0.138 0.000 1.340 261 F CB -0.525 38.467 39.000 -0.013 0.000 1.031 261 F HN 0.143 nan 8.300 nan 0.000 0.500 262 R N -0.929 119.630 120.500 0.099 0.000 2.081 262 R HA -0.196 4.144 4.340 0.000 0.000 0.235 262 R C 2.161 178.506 176.300 0.075 0.000 1.131 262 R CA 1.719 57.866 56.100 0.078 0.000 0.960 262 R CB -0.812 29.515 30.300 0.046 0.000 0.856 262 R HN 0.229 nan 8.270 nan 0.000 0.436 263 F N 0.319 120.172 119.950 -0.162 0.000 2.134 263 F HA -0.247 4.280 4.527 0.000 0.000 0.299 263 F C 1.724 177.538 175.800 0.023 0.000 1.097 263 F CA 1.355 59.264 58.000 -0.152 0.000 1.264 263 F CB -0.271 38.515 39.000 -0.356 0.000 1.001 263 F HN -0.020 nan 8.300 nan 0.000 0.479 264 Y N 0.371 120.606 120.300 -0.109 0.000 2.256 264 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 264 Y C 2.626 178.465 175.900 -0.102 0.000 1.155 264 Y CA 0.525 58.544 58.100 -0.136 0.000 1.203 264 Y CB -1.728 36.719 38.460 -0.022 0.000 0.980 264 Y HN 0.166 nan 8.280 nan 0.000 0.530 265 A N -0.425 122.468 122.820 0.121 0.000 2.121 265 A HA -0.057 4.263 4.320 0.000 0.000 0.218 265 A C 1.877 179.453 177.584 -0.014 0.000 1.154 265 A CA 0.937 53.012 52.037 0.063 0.000 0.679 265 A CB -0.916 18.128 19.000 0.073 0.000 0.795 265 A HN 0.444 nan 8.150 nan 0.000 0.458 266 L N -1.087 120.082 121.223 -0.089 0.000 2.741 266 L HA 0.203 4.543 4.340 0.000 0.000 0.237 266 L C -0.078 176.679 176.870 -0.188 0.000 1.178 266 L CA -0.547 54.218 54.840 -0.126 0.000 0.973 266 L CB 0.013 41.995 42.059 -0.128 0.000 1.255 266 L HN 0.184 nan 8.230 nan 0.000 0.498 267 R N -0.620 119.773 120.500 -0.178 0.000 2.983 267 R HA -0.100 4.240 4.340 0.000 0.000 0.272 267 R C -2.309 173.863 176.300 -0.213 0.000 0.926 267 R CA -0.100 55.908 56.100 -0.153 0.000 0.667 267 R CB -1.992 28.256 30.300 -0.085 0.000 1.540 267 R HN 0.190 nan 8.270 nan 0.000 0.467 268 P HA -0.054 nan 4.420 nan 0.000 0.269 268 P C 0.082 177.349 177.300 -0.055 0.000 1.211 268 P CA -0.088 62.877 63.100 -0.225 0.000 0.781 268 P CB 0.490 32.143 31.700 -0.079 0.000 0.877 269 D N 2.835 123.248 120.400 0.023 0.000 2.342 269 D HA 0.037 4.677 4.640 0.000 0.000 0.260 269 D C -0.459 175.864 176.300 0.039 0.000 1.278 269 D CA 0.214 54.234 54.000 0.034 0.000 0.910 269 D CB -0.140 40.696 40.800 0.061 0.000 1.079 269 D HN 0.100 nan 8.370 nan 0.000 0.496 270 R N 3.249 123.756 120.500 0.012 0.000 2.574 270 R HA 0.262 4.602 4.340 0.000 0.000 0.288 270 R C -1.131 175.171 176.300 0.002 0.000 1.004 270 R CA -0.744 55.359 56.100 0.006 0.000 0.895 270 R CB 1.700 31.989 30.300 -0.017 0.000 1.191 270 R HN 0.376 nan 8.270 nan 0.000 0.444 271 D N 4.118 124.523 120.400 0.007 0.000 2.464 271 D HA 0.259 4.899 4.640 0.000 0.000 0.243 271 D C 1.130 177.434 176.300 0.006 0.000 1.104 271 D CA -0.398 53.609 54.000 0.012 0.000 0.883 271 D CB 0.771 41.587 40.800 0.025 0.000 1.050 271 D HN 0.485 nan 8.370 nan 0.000 0.524 272 I N 1.966 122.538 120.570 0.003 0.000 2.226 272 I HA -0.227 3.943 4.170 0.000 0.000 0.245 272 I C 2.026 178.151 176.117 0.012 0.000 1.100 272 I CA 0.904 62.207 61.300 0.005 0.000 1.374 272 I CB 0.127 38.128 38.000 0.003 0.000 1.057 272 I HN 0.388 nan 8.210 nan 0.000 0.413 273 E N 0.569 120.779 120.200 0.017 0.000 2.058 273 E HA -0.269 4.081 4.350 0.000 0.000 0.194 273 E C 2.109 178.725 176.600 0.027 0.000 0.997 273 E CA 1.267 57.681 56.400 0.023 0.000 0.801 273 E CB -0.199 29.517 29.700 0.026 0.000 0.746 273 E HN 0.270 nan 8.360 nan 0.000 0.450 274 L N 0.962 122.203 121.223 0.030 0.000 2.056 274 L HA -0.138 4.202 4.340 0.000 0.000 0.207 274 L C 2.155 179.026 176.870 0.001 0.000 1.078 274 L CA 1.889 56.748 54.840 0.032 0.000 0.749 274 L CB -0.717 41.369 42.059 0.044 0.000 0.901 274 L HN 0.045 nan 8.230 nan 0.000 0.433 275 T N -0.101 114.449 114.554 -0.006 0.000 2.684 275 T HA -0.193 4.157 4.350 0.000 0.000 0.267 275 T C 1.929 176.624 174.700 -0.010 0.000 1.036 275 T CA 1.965 64.053 62.100 -0.021 0.000 1.148 275 T CB -0.343 68.513 68.868 -0.019 0.000 0.863 275 T HN 0.311 nan 8.240 nan 0.000 0.436 276 L N 0.066 121.293 121.223 0.007 0.000 2.291 276 L HA 0.052 4.392 4.340 0.000 0.000 0.214 276 L C 2.863 179.744 176.870 0.018 0.000 1.120 276 L CA 0.821 55.670 54.840 0.016 0.000 0.799 276 L CB -0.357 41.717 42.059 0.025 0.000 0.925 276 L HN 0.135 nan 8.230 nan 0.000 0.446 277 R N 0.062 120.574 120.500 0.021 0.000 2.075 277 R HA -0.092 4.248 4.340 0.000 0.000 0.232 277 R C 2.213 178.525 176.300 0.020 0.000 1.126 277 R CA 1.179 57.297 56.100 0.030 0.000 0.963 277 R CB -0.260 30.070 30.300 0.051 0.000 0.858 277 R HN 0.343 nan 8.270 nan 0.000 0.435 278 L N -0.004 121.214 121.223 -0.008 0.000 2.179 278 L HA -0.051 4.289 4.340 0.000 0.000 0.208 278 L C 0.721 177.581 176.870 -0.017 0.000 1.096 278 L CA 0.625 55.445 54.840 -0.033 0.000 0.779 278 L CB -0.118 41.882 42.059 -0.098 0.000 0.922 278 L HN 0.096 nan 8.230 nan 0.000 0.443 279 N N -0.787 117.906 118.700 -0.012 0.000 2.690 279 N HA 0.195 4.935 4.740 0.000 0.000 0.255 279 N C -2.219 173.298 175.510 0.012 0.000 1.195 279 N CA -1.749 51.299 53.050 -0.002 0.000 0.790 279 N CB 1.281 39.760 38.487 -0.014 0.000 1.216 279 N HN -0.247 nan 8.380 nan 0.000 0.528 280 P HA -0.036 nan 4.420 nan 0.000 0.225 280 P C 0.354 177.673 177.300 0.032 0.000 1.148 280 P CA 1.147 64.262 63.100 0.025 0.000 0.779 280 P CB 0.350 32.064 31.700 0.024 0.000 0.780 281 K N -0.936 119.483 120.400 0.031 0.000 2.404 281 K HA 0.253 4.573 4.320 0.000 0.000 0.194 281 K C 0.778 177.412 176.600 0.058 0.000 1.023 281 K CA -0.260 56.051 56.287 0.041 0.000 1.094 281 K CB 0.115 32.636 32.500 0.035 0.000 0.841 281 K HN 0.052 nan 8.250 nan 0.000 0.523 282 A N 1.676 124.527 122.820 0.052 0.000 2.511 282 A HA 0.169 4.489 4.320 0.000 0.000 0.242 282 A C 0.019 177.672 177.584 0.114 0.000 1.069 282 A CA -0.128 51.950 52.037 0.067 0.000 0.763 282 A CB 0.074 19.093 19.000 0.031 0.000 1.001 282 A HN 0.216 nan 8.150 nan 0.000 0.498 283 L N 2.636 123.968 121.223 0.182 0.000 2.326 283 L HA 0.320 4.660 4.340 0.000 0.000 0.278 283 L C 1.344 178.416 176.870 0.337 0.000 1.092 283 L CA -0.576 54.417 54.840 0.255 0.000 0.810 283 L CB 1.230 43.502 42.059 0.356 0.000 1.153 283 L HN 0.969 nan 8.230 nan 0.000 0.439 284 T N -0.670 114.036 114.554 0.253 0.000 2.726 284 T HA 0.075 4.425 4.350 0.000 0.000 0.294 284 T C 0.998 175.764 174.700 0.110 0.000 1.013 284 T CA -0.600 61.652 62.100 0.252 0.000 0.996 284 T CB 0.943 69.906 68.868 0.158 0.000 1.016 284 T HN 0.483 nan 8.240 nan 0.000 0.529 285 L N 0.560 121.676 121.223 -0.178 0.000 2.046 285 L HA 0.013 4.353 4.340 0.000 0.000 0.208 285 L C 2.217 178.880 176.870 -0.344 0.000 1.077 285 L CA 2.288 56.642 54.840 -0.810 0.000 0.747 285 L CB -1.286 40.266 42.059 -0.845 0.000 0.896 285 L HN 0.943 nan 8.230 nan 0.000 0.432 286 D N -1.127 119.168 120.400 -0.175 0.000 2.104 286 D HA -0.247 4.393 4.640 0.000 0.000 0.194 286 D C 2.115 178.356 176.300 -0.098 0.000 0.994 286 D CA 1.656 55.612 54.000 -0.073 0.000 0.830 286 D CB -0.034 40.781 40.800 0.025 0.000 0.959 286 D HN 0.567 nan 8.370 nan 0.000 0.452 287 Q N -1.266 118.529 119.800 -0.008 0.000 2.079 287 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 287 Q C 1.933 177.953 176.000 0.033 0.000 0.974 287 Q CA 1.280 57.094 55.803 0.019 0.000 0.840 287 Q CB -0.304 28.487 28.738 0.088 0.000 0.898 287 Q HN 0.495 nan 8.270 nan 0.000 0.430 288 W N 1.231 122.485 121.300 -0.076 0.000 2.381 288 W HA -0.134 4.526 4.660 0.000 0.000 0.301 288 W C 1.509 178.032 176.519 0.005 0.000 1.205 288 W CA 1.131 58.504 57.345 0.047 0.000 1.285 288 W CB -0.128 29.390 29.460 0.096 0.000 1.133 288 W HN 0.016 nan 8.180 nan 0.000 0.521 289 L N 0.530 121.702 121.223 -0.085 0.000 2.046 289 L HA -0.232 4.108 4.340 0.000 0.000 0.208 289 L C 2.476 178.994 176.870 -0.587 0.000 1.077 289 L CA 2.046 56.675 54.840 -0.353 0.000 0.747 289 L CB -1.040 40.768 42.059 -0.419 0.000 0.896 289 L HN 0.068 nan 8.230 nan 0.000 0.432 290 E N 0.176 119.946 120.200 -0.718 0.000 2.118 290 E HA -0.279 4.071 4.350 0.000 0.000 0.195 290 E C 2.151 178.584 176.600 -0.279 0.000 0.992 290 E CA 1.536 57.678 56.400 -0.430 0.000 0.804 290 E CB -0.002 29.561 29.700 -0.228 0.000 0.741 290 E HN 0.462 nan 8.360 nan 0.000 0.458 291 Q N -1.522 118.078 119.800 -0.333 0.000 2.269 291 Q HA -0.040 4.301 4.340 0.000 0.000 0.201 291 Q C 0.906 176.497 176.000 -0.682 0.000 0.946 291 Q CA 1.056 56.594 55.803 -0.441 0.000 0.877 291 Q CB 0.267 28.739 28.738 -0.442 0.000 0.963 291 Q HN 0.507 nan 8.270 nan 0.000 0.472 292 H N -0.783 117.961 119.070 -0.543 0.000 2.784 292 H HA 0.080 4.636 4.556 0.000 0.000 0.273 292 H C 1.121 176.312 175.328 -0.228 0.000 1.112 292 H CA -0.089 55.638 56.048 -0.536 0.000 1.162 292 H CB 0.527 29.603 29.762 -1.143 0.000 1.586 292 H HN 0.147 nan 8.280 nan 0.000 0.548 293 K N -0.078 120.271 120.400 -0.086 0.000 2.160 293 K HA -0.113 4.207 4.320 0.000 0.000 0.206 293 K C 2.139 178.816 176.600 0.127 0.000 1.047 293 K CA 1.573 57.892 56.287 0.054 0.000 0.930 293 K CB -0.420 32.071 32.500 -0.015 0.000 0.720 293 K HN 0.224 nan 8.250 nan 0.000 0.450 294 G N 1.424 110.238 108.800 0.024 0.000 2.498 294 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 294 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 294 G C 0.787 175.710 174.900 0.038 0.000 1.119 294 G CA 0.735 45.846 45.100 0.018 0.000 0.766 294 G HN 0.283 nan 8.290 nan 0.000 0.552 295 D N -0.206 120.220 120.400 0.043 0.000 2.323 295 D HA 0.039 4.679 4.640 0.000 0.000 0.209 295 D C 1.781 178.023 176.300 -0.097 0.000 0.973 295 D CA 0.080 54.053 54.000 -0.045 0.000 0.874 295 D CB -0.086 40.648 40.800 -0.110 0.000 0.930 295 D HN 0.358 nan 8.370 nan 0.000 0.521 296 F N 1.427 121.369 119.950 -0.014 0.000 2.098 296 F HA -0.068 4.459 4.527 0.000 0.000 0.294 296 F C 1.098 176.876 175.800 -0.036 0.000 1.107 296 F CA 0.701 58.691 58.000 -0.017 0.000 1.234 296 F CB -0.201 38.778 39.000 -0.035 0.000 1.002 296 F HN -0.149 nan 8.300 nan 0.000 0.472 297 N N 0.937 119.710 118.700 0.121 0.000 2.735 297 N HA -0.186 4.554 4.740 0.000 0.000 0.248 297 N C -0.340 175.191 175.510 0.034 0.000 1.083 297 N CA 0.436 53.518 53.050 0.054 0.000 0.703 297 N CB -1.867 36.639 38.487 0.033 0.000 1.005 297 N HN 0.206 nan 8.380 nan 0.000 0.550 298 L N 0.000 121.209 121.223 -0.023 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 298 L CB 0.000 41.665 42.059 -0.656 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502