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 2oos_1_B DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIXXX XKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPDD 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.605 176.600 0.009 0.000 1.382 97 E CA 0.000 56.406 56.400 0.010 0.000 0.976 97 E CB 0.000 29.705 29.700 0.008 0.000 0.812 98 D N 3.776 124.177 120.400 0.002 0.000 2.351 98 D HA 0.271 4.911 4.640 -0.000 0.000 0.251 98 D C -0.111 176.185 176.300 -0.007 0.000 1.137 98 D CA 0.276 54.276 54.000 0.000 0.000 0.879 98 D CB 0.736 41.534 40.800 -0.004 0.000 1.181 98 D HN 0.255 nan 8.370 nan 0.000 0.448 99 I N 1.942 122.512 120.570 0.001 0.000 2.418 99 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 99 I C -0.111 176.018 176.117 0.022 0.000 1.008 99 I CA -0.613 60.681 61.300 -0.010 0.000 1.104 99 I CB 1.532 39.524 38.000 -0.014 0.000 1.264 99 I HN 0.299 nan 8.210 nan 0.000 0.438 100 C N 7.292 126.602 119.300 0.018 0.000 2.322 100 C HA 0.527 4.987 4.460 -0.000 0.000 0.324 100 C C -0.239 174.816 174.990 0.108 0.000 1.284 100 C CA -0.669 58.375 59.018 0.043 0.000 1.606 100 C CB 0.210 27.950 27.740 0.001 0.000 2.251 100 C HN 0.687 nan 8.230 nan 0.000 0.502 101 F N 7.244 127.161 119.950 -0.055 0.000 2.411 101 F HA 0.626 5.153 4.527 -0.000 0.000 0.355 101 F C -0.072 175.639 175.800 -0.149 0.000 1.117 101 F CA -0.488 57.456 58.000 -0.093 0.000 1.139 101 F CB 0.490 39.409 39.000 -0.134 0.000 1.120 101 F HN 0.482 nan 8.300 nan 0.000 0.493 102 I N 7.052 127.242 120.570 -0.633 0.000 2.328 102 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 102 I C -0.225 175.303 176.117 -0.982 0.000 1.012 102 I CA -0.685 60.239 61.300 -0.628 0.000 1.195 102 I CB 1.220 39.013 38.000 -0.346 0.000 1.350 102 I HN 0.666 nan 8.210 nan 0.000 0.464 103 A N 4.991 127.266 122.820 -0.908 0.000 2.260 103 A HA 0.700 5.020 4.320 -0.000 0.000 0.312 103 A C 0.724 178.098 177.584 -0.351 0.000 1.321 103 A CA -0.095 51.541 52.037 -0.669 0.000 0.928 103 A CB 0.291 19.000 19.000 -0.485 0.000 1.158 103 A HN 1.087 nan 8.150 nan 0.000 0.542 104 G N 2.076 110.726 108.800 -0.250 0.000 2.610 104 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.136 104 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.136 104 G C -0.560 174.195 174.900 -0.242 0.000 1.070 104 G CA -0.340 44.622 45.100 -0.230 0.000 0.812 104 G HN 0.707 nan 8.290 nan 0.000 0.495 105 I N 0.360 120.750 120.570 -0.300 0.000 2.465 105 I HA 0.631 4.801 4.170 -0.000 0.000 0.291 105 I C 1.118 177.042 176.117 -0.321 0.000 1.014 105 I CA -0.329 60.758 61.300 -0.356 0.000 1.093 105 I CB 2.117 39.718 38.000 -0.666 0.000 1.267 105 I HN 0.203 nan 8.210 nan 0.000 0.431 106 G N 3.765 112.470 108.800 -0.159 0.000 3.342 106 G HA2 0.350 4.310 3.960 -0.000 0.000 0.252 106 G HA3 0.350 4.310 3.960 -0.000 0.000 0.252 106 G C -0.434 174.604 174.900 0.230 0.000 1.011 106 G CA 0.171 45.262 45.100 -0.016 0.000 0.869 106 G HN 0.773 nan 8.290 nan 0.000 0.514 107 D N -2.924 117.588 120.400 0.186 0.000 2.918 107 D HA 0.181 4.821 4.640 -0.000 0.000 0.342 107 D C 0.454 176.590 176.300 -0.273 0.000 1.403 107 D CA 0.188 54.232 54.000 0.072 0.000 0.776 107 D CB -0.118 40.703 40.800 0.035 0.000 1.365 107 D HN -0.020 nan 8.370 nan 0.000 0.468 108 T N -3.157 111.020 114.554 -0.629 0.000 3.134 108 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 108 T C 0.056 174.485 174.700 -0.453 0.000 1.027 108 T CA -0.268 61.220 62.100 -1.021 0.000 0.913 108 T CB -0.519 67.297 68.868 -1.755 0.000 1.046 108 T HN 0.372 nan 8.240 nan 0.000 0.553 109 N N 1.027 119.588 118.700 -0.232 0.000 2.236 109 N HA 0.222 4.962 4.740 -0.000 0.000 0.196 109 N C 0.864 176.297 175.510 -0.129 0.000 1.114 109 N CA 0.015 52.979 53.050 -0.144 0.000 0.859 109 N CB 1.019 39.439 38.487 -0.113 0.000 0.982 109 N HN 0.601 nan 8.380 nan 0.000 0.493 110 G N -0.770 107.972 108.800 -0.097 0.000 2.705 110 G HA2 0.296 4.256 3.960 -0.000 0.000 0.299 110 G HA3 0.296 4.256 3.960 -0.000 0.000 0.299 110 G C -0.011 174.840 174.900 -0.083 0.000 1.315 110 G CA -0.323 44.699 45.100 -0.130 0.000 1.045 110 G HN -0.056 nan 8.290 nan 0.000 0.517 111 Y N 0.529 120.830 120.300 0.002 0.000 2.314 111 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 111 Y C 2.858 178.740 175.900 -0.030 0.000 1.129 111 Y CA 1.206 59.304 58.100 -0.004 0.000 1.201 111 Y CB -0.442 38.009 38.460 -0.016 0.000 0.999 111 Y HN 0.513 nan 8.280 nan 0.000 0.541 112 G N -0.565 108.281 108.800 0.076 0.000 2.440 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 112 G C 1.686 176.543 174.900 -0.073 0.000 1.154 112 G CA 0.644 45.705 45.100 -0.065 0.000 0.767 112 G HN 0.547 nan 8.290 nan 0.000 0.552 113 W N 1.783 122.975 121.300 -0.179 0.000 2.381 113 W HA -0.054 4.605 4.660 -0.000 0.000 0.301 113 W C 2.338 178.823 176.519 -0.056 0.000 1.205 113 W CA 1.377 58.632 57.345 -0.150 0.000 1.285 113 W CB -0.393 28.983 29.460 -0.138 0.000 1.133 113 W HN 0.237 nan 8.180 nan 0.000 0.521 114 G N 1.102 109.978 108.800 0.127 0.000 2.422 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 114 G C 1.542 176.426 174.900 -0.027 0.000 1.146 114 G CA 1.246 46.387 45.100 0.068 0.000 0.769 114 G HN 0.292 nan 8.290 nan 0.000 0.547 115 I N 1.278 121.832 120.570 -0.027 0.000 2.202 115 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 115 I C 3.313 179.356 176.117 -0.123 0.000 1.091 115 I CA 0.873 62.135 61.300 -0.063 0.000 1.368 115 I CB -0.276 37.687 38.000 -0.062 0.000 1.058 115 I HN 0.237 nan 8.210 nan 0.000 0.410 116 A N 1.025 123.722 122.820 -0.205 0.000 1.873 116 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 116 A C 2.332 179.757 177.584 -0.266 0.000 1.193 116 A CA 2.011 53.908 52.037 -0.233 0.000 0.629 116 A CB -0.614 18.176 19.000 -0.349 0.000 0.826 116 A HN 0.324 nan 8.150 nan 0.000 0.447 117 K N -0.768 119.402 120.400 -0.383 0.000 2.044 117 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 117 K C 2.050 178.575 176.600 -0.125 0.000 1.049 117 K CA 1.555 57.679 56.287 -0.272 0.000 0.927 117 K CB -0.193 32.168 32.500 -0.232 0.000 0.713 117 K HN 0.466 nan 8.250 nan 0.000 0.443 118 E N 0.890 121.037 120.200 -0.088 0.000 2.106 118 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 118 E C 2.172 178.751 176.600 -0.034 0.000 0.984 118 E CA 0.839 57.215 56.400 -0.040 0.000 0.806 118 E CB -0.171 29.519 29.700 -0.016 0.000 0.750 118 E HN 0.305 nan 8.360 nan 0.000 0.458 119 L N 0.869 122.063 121.223 -0.048 0.000 2.083 119 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 119 L C 2.507 179.356 176.870 -0.036 0.000 1.083 119 L CA 0.995 55.813 54.840 -0.037 0.000 0.752 119 L CB -0.358 41.676 42.059 -0.042 0.000 0.899 119 L HN 0.018 nan 8.230 nan 0.000 0.433 120 S N -0.396 115.273 115.700 -0.052 0.000 2.368 120 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 120 S C 1.866 176.451 174.600 -0.026 0.000 1.029 120 S CA 0.975 59.149 58.200 -0.043 0.000 0.988 120 S CB -0.134 63.030 63.200 -0.060 0.000 0.838 120 S HN 0.335 nan 8.310 nan 0.000 0.462 121 K N 0.921 121.307 120.400 -0.024 0.000 2.189 121 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 121 K C 1.604 178.202 176.600 -0.003 0.000 1.046 121 K CA 1.132 57.413 56.287 -0.009 0.000 0.928 121 K CB -0.179 32.318 32.500 -0.005 0.000 0.720 121 K HN 0.306 nan 8.250 nan 0.000 0.458 122 R N 0.410 120.907 120.500 -0.005 0.000 2.393 122 R HA 0.102 4.442 4.340 -0.000 0.000 0.244 122 R C -0.185 176.114 176.300 -0.002 0.000 0.920 122 R CA -0.070 56.031 56.100 0.001 0.000 1.076 122 R CB 0.181 30.485 30.300 0.006 0.000 1.119 122 R HN 0.231 nan 8.270 nan 0.000 0.524 123 N N 0.384 119.080 118.700 -0.007 0.000 2.741 123 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 123 N C -0.193 175.309 175.510 -0.012 0.000 1.115 123 N CA 1.039 54.084 53.050 -0.008 0.000 0.724 123 N CB -1.642 36.844 38.487 -0.002 0.000 1.090 123 N HN 0.175 nan 8.380 nan 0.000 0.558 124 V N 0.019 119.923 119.914 -0.017 0.000 2.649 124 V HA 0.268 4.388 4.120 -0.000 0.000 0.292 124 V C 0.618 176.691 176.094 -0.034 0.000 1.055 124 V CA -0.428 61.859 62.300 -0.022 0.000 1.023 124 V CB 0.921 32.733 31.823 -0.018 0.000 0.992 124 V HN 0.107 nan 8.190 nan 0.000 0.480 125 K N 6.702 127.075 120.400 -0.044 0.000 2.249 125 K HA 0.533 4.853 4.320 -0.000 0.000 0.280 125 K C -0.747 175.806 176.600 -0.078 0.000 1.033 125 K CA -0.360 55.883 56.287 -0.075 0.000 0.946 125 K CB 0.986 33.423 32.500 -0.104 0.000 1.005 125 K HN 0.551 nan 8.250 nan 0.000 0.469 126 I N 4.574 125.087 120.570 -0.094 0.000 2.406 126 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 126 I C -0.167 175.881 176.117 -0.115 0.000 0.999 126 I CA -0.727 60.545 61.300 -0.048 0.000 1.124 126 I CB 1.174 39.181 38.000 0.012 0.000 1.289 126 I HN 0.533 nan 8.210 nan 0.000 0.441 127 I N 6.007 126.589 120.570 0.020 0.000 2.378 127 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 127 I C -0.676 175.627 176.117 0.310 0.000 0.992 127 I CA -0.558 60.799 61.300 0.095 0.000 1.154 127 I CB 1.312 39.438 38.000 0.210 0.000 1.315 127 I HN 0.178 nan 8.210 nan 0.000 0.448 128 F N 3.552 123.523 119.950 0.035 0.000 2.404 128 F HA 0.509 5.036 4.527 -0.000 0.000 0.345 128 F C 0.941 176.767 175.800 0.044 0.000 1.110 128 F CA -1.663 56.285 58.000 -0.087 0.000 1.130 128 F CB 1.239 40.180 39.000 -0.098 0.000 1.129 128 F HN 0.373 nan 8.300 nan 0.000 0.500 129 G N 4.378 113.171 108.800 -0.011 0.000 2.347 129 G HA2 0.620 4.580 3.960 -0.000 0.000 0.314 129 G HA3 0.620 4.580 3.960 -0.000 0.000 0.314 129 G C -0.857 174.182 174.900 0.231 0.000 1.126 129 G CA -0.418 44.819 45.100 0.228 0.000 0.929 129 G HN 0.528 nan 8.290 nan 0.000 0.441 130 I N 2.031 122.786 120.570 0.308 0.000 2.406 130 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 130 I C -0.406 175.890 176.117 0.298 0.000 0.999 130 I CA -0.964 60.469 61.300 0.222 0.000 1.124 130 I CB 1.984 40.123 38.000 0.232 0.000 1.289 130 I HN 0.448 nan 8.210 nan 0.000 0.441 131 W N 9.499 130.818 121.300 0.031 0.000 2.264 131 W HA 0.166 4.826 4.660 -0.000 0.000 0.331 131 W C -1.886 174.592 176.519 -0.068 0.000 1.364 131 W CA -1.730 55.593 57.345 -0.037 0.000 1.253 131 W CB 0.380 29.815 29.460 -0.041 0.000 1.215 131 W HN 0.387 nan 8.180 nan 0.000 0.561 132 P HA -0.205 nan 4.420 nan 0.000 0.216 132 P C -1.213 175.798 177.300 -0.483 0.000 1.150 132 P CA 2.501 65.252 63.100 -0.582 0.000 0.843 132 P CB -0.684 30.178 31.700 -1.396 0.000 0.787 133 P HA -0.143 nan 4.420 nan 0.000 0.217 133 P C 1.256 178.451 177.300 -0.174 0.000 1.148 133 P CA 1.451 64.277 63.100 -0.456 0.000 0.828 133 P CB -0.416 30.804 31.700 -0.801 0.000 0.783 134 V N -6.396 113.489 119.914 -0.049 0.000 3.477 134 V HA 0.184 4.304 4.120 -0.000 0.000 0.297 134 V C 1.880 178.080 176.094 0.177 0.000 1.433 134 V CA -0.207 62.150 62.300 0.094 0.000 1.052 134 V CB -1.297 30.626 31.823 0.167 0.000 0.895 134 V HN -0.056 nan 8.190 nan 0.000 0.438 135 Y N 2.867 123.178 120.300 0.018 0.000 2.114 135 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 135 Y C 2.279 178.260 175.900 0.135 0.000 1.143 135 Y CA 2.478 60.623 58.100 0.076 0.000 1.135 135 Y CB -0.382 38.075 38.460 -0.005 0.000 0.980 135 Y HN 0.341 nan 8.280 nan 0.000 0.499 136 N N 0.471 119.143 118.700 -0.046 0.000 2.084 136 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 136 N C 1.866 177.338 175.510 -0.063 0.000 1.030 136 N CA 1.637 54.613 53.050 -0.124 0.000 0.849 136 N CB -0.699 37.777 38.487 -0.018 0.000 1.012 136 N HN 0.508 nan 8.380 nan 0.000 0.423 137 I N 0.086 120.666 120.570 0.018 0.000 2.226 137 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 137 I C 1.946 178.113 176.117 0.082 0.000 1.100 137 I CA 0.924 62.246 61.300 0.036 0.000 1.374 137 I CB -0.429 37.603 38.000 0.053 0.000 1.057 137 I HN 0.042 nan 8.210 nan 0.000 0.413 138 F N 0.360 120.343 119.950 0.056 0.000 2.095 138 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 138 F C 2.356 178.243 175.800 0.145 0.000 1.104 138 F CA 1.923 60.039 58.000 0.194 0.000 1.232 138 F CB -0.260 38.873 39.000 0.221 0.000 0.987 138 F HN 0.020 nan 8.300 nan 0.000 0.475 139 M N 0.343 120.043 119.600 0.167 0.000 2.080 139 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 139 M C 2.273 178.570 176.300 -0.005 0.000 1.068 139 M CA 1.793 57.122 55.300 0.048 0.000 1.109 139 M CB -1.400 31.097 32.600 -0.172 0.000 1.342 139 M HN 0.178 nan 8.290 nan 0.000 0.405 140 K N 0.166 120.523 120.400 -0.072 0.000 2.032 140 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 140 K C 1.759 178.235 176.600 -0.206 0.000 1.048 140 K CA 1.521 57.744 56.287 -0.107 0.000 0.927 140 K CB 0.005 32.451 32.500 -0.091 0.000 0.712 140 K HN 0.245 nan 8.250 nan 0.000 0.441 141 N N -0.045 118.457 118.700 -0.330 0.000 2.120 141 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 141 N C 1.611 176.603 175.510 -0.865 0.000 1.024 141 N CA 1.171 53.833 53.050 -0.646 0.000 0.852 141 N CB -0.496 37.457 38.487 -0.890 0.000 1.003 141 N HN 0.294 nan 8.380 nan 0.000 0.424 142 Y N 2.046 121.826 120.300 -0.866 0.000 2.114 142 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 142 Y C 2.495 178.254 175.900 -0.235 0.000 1.143 142 Y CA 1.909 59.726 58.100 -0.472 0.000 1.135 142 Y CB -0.280 38.097 38.460 -0.139 0.000 0.980 142 Y HN -0.041 nan 8.280 nan 0.000 0.499 143 K N 0.037 120.343 120.400 -0.158 0.000 2.032 143 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 143 K C 1.351 177.815 176.600 -0.225 0.000 1.048 143 K CA 1.882 58.060 56.287 -0.182 0.000 0.927 143 K CB -0.320 32.153 32.500 -0.046 0.000 0.712 143 K HN 0.296 nan 8.250 nan 0.000 0.441 144 N N 0.122 118.688 118.700 -0.224 0.000 2.571 144 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 144 N C 0.658 176.029 175.510 -0.231 0.000 1.154 144 N CA 1.113 54.041 53.050 -0.203 0.000 0.907 144 N CB 0.329 38.706 38.487 -0.184 0.000 0.977 144 N HN 0.550 nan 8.380 nan 0.000 0.449 145 G N 1.257 109.878 108.800 -0.298 0.000 2.143 145 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.248 145 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.248 145 G C 1.003 175.771 174.900 -0.220 0.000 0.991 145 G CA 0.913 45.861 45.100 -0.253 0.000 0.689 145 G HN 0.570 nan 8.290 nan 0.000 0.522 146 K N -0.613 119.584 120.400 -0.339 0.000 2.365 146 K HA 0.201 4.521 4.320 -0.000 0.000 0.199 146 K C 1.515 178.053 176.600 -0.103 0.000 1.045 146 K CA 1.333 57.456 56.287 -0.273 0.000 0.962 146 K CB -0.178 32.108 32.500 -0.357 0.000 0.759 146 K HN 0.250 nan 8.250 nan 0.000 0.469 147 F N 1.683 121.564 119.950 -0.115 0.000 2.765 147 F HA 0.151 4.678 4.527 -0.000 0.000 0.302 147 F C 0.984 176.807 175.800 0.038 0.000 1.111 147 F CA -0.508 57.439 58.000 -0.087 0.000 1.359 147 F CB -0.224 38.741 39.000 -0.058 0.000 1.097 147 F HN 0.030 nan 8.300 nan 0.000 0.577 148 D N 0.361 120.850 120.400 0.148 0.000 2.116 148 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 148 D C 2.018 178.396 176.300 0.131 0.000 0.998 148 D CA 1.231 55.297 54.000 0.110 0.000 0.836 148 D CB -0.228 40.585 40.800 0.021 0.000 0.951 148 D HN 0.101 nan 8.370 nan 0.000 0.449 149 N N 0.722 119.484 118.700 0.104 0.000 2.120 149 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 149 N C 1.149 176.748 175.510 0.147 0.000 1.024 149 N CA 0.858 53.967 53.050 0.098 0.000 0.852 149 N CB -0.166 38.358 38.487 0.062 0.000 1.003 149 N HN 0.250 nan 8.380 nan 0.000 0.424 150 D N 0.254 120.763 120.400 0.183 0.000 2.224 150 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 150 D C 1.539 178.166 176.300 0.545 0.000 0.965 150 D CA 0.616 54.771 54.000 0.259 0.000 0.852 150 D CB -0.014 40.760 40.800 -0.044 0.000 0.947 150 D HN 0.357 nan 8.370 nan 0.000 0.494 151 M N 0.326 120.228 119.600 0.504 0.000 2.618 151 M HA 0.108 4.587 4.480 -0.000 0.000 0.240 151 M C 0.445 176.875 176.300 0.216 0.000 1.123 151 M CA 0.134 55.686 55.300 0.421 0.000 1.060 151 M CB 0.436 33.280 32.600 0.407 0.000 1.535 151 M HN -0.179 nan 8.290 nan 0.000 0.507 152 I N 1.198 121.879 120.570 0.185 0.000 2.452 152 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 152 I C 0.279 176.453 176.117 0.096 0.000 1.079 152 I CA -0.132 61.238 61.300 0.116 0.000 1.387 152 I CB 0.420 38.477 38.000 0.094 0.000 1.404 152 I HN 0.085 nan 8.210 nan 0.000 0.522 159 M N 1.774 121.406 119.600 0.055 0.000 2.232 159 M HA 0.173 4.653 4.480 -0.000 0.000 0.321 159 M C 0.279 176.597 176.300 0.031 0.000 1.101 159 M CA 0.391 55.703 55.300 0.019 0.000 1.181 159 M CB 0.266 32.856 32.600 -0.015 0.000 1.432 159 M HN 0.535 nan 8.290 nan 0.000 0.457 160 N N 1.946 120.642 118.700 -0.007 0.000 3.012 160 N HA 0.352 5.092 4.740 -0.000 0.000 0.270 160 N C -1.257 174.212 175.510 -0.068 0.000 1.469 160 N CA -0.306 52.736 53.050 -0.015 0.000 0.928 160 N CB 0.254 38.729 38.487 -0.020 0.000 1.219 160 N HN 0.519 nan 8.380 nan 0.000 0.492 161 I N 2.806 123.327 120.570 -0.082 0.000 2.483 161 I HA -0.046 4.124 4.170 -0.000 0.000 0.291 161 I C 1.548 177.558 176.117 -0.177 0.000 1.112 161 I CA -0.084 61.066 61.300 -0.251 0.000 1.350 161 I CB 0.679 38.432 38.000 -0.412 0.000 1.419 161 I HN 0.499 nan 8.210 nan 0.000 0.523 162 L N 4.263 125.366 121.223 -0.200 0.000 2.056 162 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 162 L C 0.426 177.240 176.870 -0.094 0.000 1.078 162 L CA 1.722 56.466 54.840 -0.160 0.000 0.749 162 L CB 0.103 41.976 42.059 -0.309 0.000 0.901 162 L HN 0.716 nan 8.230 nan 0.000 0.433 163 D N -1.968 118.347 120.400 -0.143 0.000 2.663 163 D HA 0.377 5.017 4.640 -0.000 0.000 0.233 163 D C -1.227 175.048 176.300 -0.041 0.000 1.240 163 D CA -0.339 53.659 54.000 -0.005 0.000 0.774 163 D CB 1.679 42.571 40.800 0.153 0.000 1.443 163 D HN -0.143 nan 8.370 nan 0.000 0.441 164 M N 2.463 122.118 119.600 0.091 0.000 2.124 164 M HA 0.426 4.906 4.480 -0.000 0.000 0.280 164 M C -1.220 175.294 176.300 0.356 0.000 0.954 164 M CA -0.467 54.950 55.300 0.195 0.000 0.958 164 M CB 1.823 34.518 32.600 0.159 0.000 1.611 164 M HN 0.124 nan 8.290 nan 0.000 0.449 165 L N 5.123 126.567 121.223 0.368 0.000 2.365 165 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 165 L C -2.246 174.735 176.870 0.186 0.000 1.000 165 L CA -1.977 53.034 54.840 0.285 0.000 0.819 165 L CB 2.193 44.415 42.059 0.271 0.000 1.284 165 L HN 0.344 nan 8.230 nan 0.000 0.418 166 P HA 0.162 nan 4.420 nan 0.000 0.271 166 P C -1.211 176.227 177.300 0.230 0.000 1.216 166 P CA 0.030 62.942 63.100 -0.314 0.000 0.776 166 P CB 1.019 32.274 31.700 -0.742 0.000 0.881 167 F N 2.125 122.152 119.950 0.128 0.000 2.622 167 F HA 0.394 4.921 4.527 -0.000 0.000 0.318 167 F C -2.114 173.898 175.800 0.354 0.000 1.135 167 F CA -0.873 57.307 58.000 0.299 0.000 1.015 167 F CB 1.851 41.064 39.000 0.354 0.000 1.275 167 F HN 0.132 nan 8.300 nan 0.000 0.457 168 D N 4.501 124.746 120.400 -0.258 0.000 2.473 168 D HA 0.470 5.110 4.640 -0.000 0.000 0.253 168 D C 0.160 176.143 176.300 -0.528 0.000 1.233 168 D CA 0.010 53.911 54.000 -0.166 0.000 0.908 168 D CB 2.082 43.168 40.800 0.477 0.000 1.170 168 D HN 0.754 nan 8.370 nan 0.000 0.558 169 A N 2.476 124.792 122.820 -0.840 0.000 2.239 169 A HA -0.016 4.304 4.320 -0.000 0.000 0.209 169 A C 1.786 179.241 177.584 -0.214 0.000 1.171 169 A CA 0.586 52.341 52.037 -0.470 0.000 0.768 169 A CB -0.056 18.771 19.000 -0.288 0.000 0.790 169 A HN 0.474 nan 8.150 nan 0.000 0.478 170 S N -0.488 115.003 115.700 -0.348 0.000 2.447 170 S HA 0.067 4.537 4.470 -0.000 0.000 0.233 170 S C -0.124 174.212 174.600 -0.440 0.000 1.006 170 S CA 0.500 58.418 58.200 -0.469 0.000 0.957 170 S CB -0.259 62.434 63.200 -0.847 0.000 0.773 170 S HN 0.467 nan 8.310 nan 0.000 0.507 171 F N 1.836 121.846 119.950 0.100 0.000 2.449 171 F HA 0.424 4.951 4.527 -0.000 0.000 0.342 171 F C 0.747 176.609 175.800 0.104 0.000 1.127 171 F CA -2.030 56.033 58.000 0.104 0.000 0.975 171 F CB 1.128 40.196 39.000 0.114 0.000 1.146 171 F HN -0.131 nan 8.300 nan 0.000 0.444 172 D N 0.501 121.081 120.400 0.299 0.000 2.137 172 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 172 D C 1.064 177.375 176.300 0.019 0.000 0.970 172 D CA 1.406 55.543 54.000 0.230 0.000 0.837 172 D CB 0.297 41.309 40.800 0.354 0.000 0.981 172 D HN 0.572 nan 8.370 nan 0.000 0.475 173 T N -3.876 110.710 114.554 0.053 0.000 2.841 173 T HA 0.615 4.965 4.350 -0.000 0.000 0.296 173 T C 0.923 175.586 174.700 -0.061 0.000 1.166 173 T CA -0.241 61.824 62.100 -0.058 0.000 1.007 173 T CB 1.941 70.792 68.868 -0.029 0.000 1.253 173 T HN -0.121 nan 8.240 nan 0.000 0.511 174 A N 0.869 123.616 122.820 -0.122 0.000 1.978 174 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 174 A C 2.144 179.645 177.584 -0.138 0.000 1.170 174 A CA 1.846 53.779 52.037 -0.174 0.000 0.636 174 A CB -1.255 17.644 19.000 -0.168 0.000 0.810 174 A HN 0.929 nan 8.150 nan 0.000 0.448 175 N N -0.253 118.402 118.700 -0.075 0.000 2.381 175 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 175 N C 0.517 176.006 175.510 -0.035 0.000 1.025 175 N CA 1.222 54.243 53.050 -0.048 0.000 0.888 175 N CB -0.166 38.312 38.487 -0.015 0.000 0.965 175 N HN 0.444 nan 8.380 nan 0.000 0.438 176 D N 0.639 121.034 120.400 -0.009 0.000 2.277 176 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 176 D C 0.605 176.878 176.300 -0.045 0.000 0.962 176 D CA 0.240 54.280 54.000 0.067 0.000 0.865 176 D CB 0.408 41.342 40.800 0.223 0.000 0.939 176 D HN 0.372 nan 8.370 nan 0.000 0.510 177 I N 3.979 124.342 120.570 -0.345 0.000 2.587 177 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 177 I C 0.957 176.891 176.117 -0.304 0.000 1.134 177 I CA -0.212 60.654 61.300 -0.722 0.000 1.410 177 I CB 0.252 37.852 38.000 -0.666 0.000 1.392 177 I HN -0.059 nan 8.210 nan 0.000 0.545 178 D N 5.759 126.047 120.400 -0.187 0.000 2.382 178 D HA -0.002 4.638 4.640 -0.000 0.000 0.240 178 D C 0.475 176.720 176.300 -0.092 0.000 1.146 178 D CA -0.384 53.575 54.000 -0.069 0.000 0.897 178 D CB 1.273 42.079 40.800 0.009 0.000 1.197 178 D HN 0.569 nan 8.370 nan 0.000 0.432 179 E N 0.464 120.631 120.200 -0.055 0.000 2.118 179 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 179 E C 1.767 178.340 176.600 -0.045 0.000 0.992 179 E CA 1.086 57.459 56.400 -0.046 0.000 0.804 179 E CB 0.005 29.689 29.700 -0.028 0.000 0.741 179 E HN 0.667 nan 8.360 nan 0.000 0.458 180 E N 0.505 120.681 120.200 -0.040 0.000 2.031 180 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 180 E C 2.289 178.844 176.600 -0.075 0.000 0.994 180 E CA 2.027 58.403 56.400 -0.041 0.000 0.800 180 E CB -0.036 29.647 29.700 -0.028 0.000 0.752 180 E HN 0.344 nan 8.360 nan 0.000 0.447 181 T N -0.846 113.634 114.554 -0.123 0.000 2.788 181 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 181 T C 1.949 176.525 174.700 -0.208 0.000 1.044 181 T CA 1.488 63.425 62.100 -0.271 0.000 1.139 181 T CB -0.244 68.406 68.868 -0.363 0.000 0.867 181 T HN 0.082 nan 8.240 nan 0.000 0.454 182 K N 1.019 121.351 120.400 -0.113 0.000 2.063 182 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 182 K C 1.675 178.298 176.600 0.039 0.000 1.048 182 K CA 1.642 57.929 56.287 -0.001 0.000 0.928 182 K CB -0.193 32.287 32.500 -0.034 0.000 0.713 182 K HN 0.301 nan 8.250 nan 0.000 0.442 183 N N 1.103 119.806 118.700 0.005 0.000 2.467 183 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 183 N C 0.073 175.599 175.510 0.028 0.000 1.106 183 N CA 0.187 53.249 53.050 0.019 0.000 0.892 183 N CB -0.419 38.070 38.487 0.004 0.000 0.969 183 N HN 0.276 nan 8.380 nan 0.000 0.454 184 N N 1.184 119.898 118.700 0.024 0.000 2.441 184 N HA -0.073 4.667 4.740 -0.000 0.000 0.251 184 N C 1.282 176.844 175.510 0.086 0.000 1.242 184 N CA -0.154 52.921 53.050 0.041 0.000 0.898 184 N CB 0.860 39.351 38.487 0.007 0.000 1.100 184 N HN -0.151 nan 8.380 nan 0.000 0.443 185 K N 2.073 122.508 120.400 0.059 0.000 2.107 185 K HA -0.222 4.098 4.320 -0.000 0.000 0.211 185 K C 1.112 177.739 176.600 0.046 0.000 1.049 185 K CA 1.776 58.090 56.287 0.045 0.000 0.927 185 K CB 0.088 32.603 32.500 0.026 0.000 0.714 185 K HN 0.593 nan 8.250 nan 0.000 0.452 186 R N -1.344 119.195 120.500 0.065 0.000 2.280 186 R HA 0.011 4.351 4.340 -0.000 0.000 0.195 186 R C 1.366 177.579 176.300 -0.144 0.000 0.935 186 R CA 0.774 56.852 56.100 -0.036 0.000 1.033 186 R CB 0.004 30.235 30.300 -0.115 0.000 0.964 186 R HN 0.330 nan 8.270 nan 0.000 0.489 187 Y N 0.616 120.842 120.300 -0.123 0.000 2.498 187 Y HA 0.146 4.696 4.550 -0.000 0.000 0.259 187 Y C 2.179 178.043 175.900 -0.061 0.000 1.086 187 Y CA -0.318 57.669 58.100 -0.187 0.000 1.287 187 Y CB -0.173 38.164 38.460 -0.205 0.000 1.146 187 Y HN 0.060 nan 8.280 nan 0.000 0.523 188 N N 0.381 119.153 118.700 0.121 0.000 2.149 188 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 188 N C 1.360 176.923 175.510 0.088 0.000 1.019 188 N CA 1.410 54.519 53.050 0.099 0.000 0.857 188 N CB 0.096 38.623 38.487 0.068 0.000 0.997 188 N HN 0.196 nan 8.380 nan 0.000 0.426 189 M N 0.606 120.247 119.600 0.070 0.000 2.514 189 M HA 0.214 4.694 4.480 -0.000 0.000 0.258 189 M C 0.603 176.956 176.300 0.088 0.000 1.119 189 M CA 0.199 55.542 55.300 0.071 0.000 1.111 189 M CB -0.503 32.136 32.600 0.065 0.000 1.390 189 M HN 0.027 nan 8.290 nan 0.000 0.475 190 L N 0.459 121.737 121.223 0.091 0.000 2.399 190 L HA 0.283 4.623 4.340 -0.000 0.000 0.265 190 L C 0.098 177.136 176.870 0.279 0.000 1.089 190 L CA -0.421 54.485 54.840 0.110 0.000 0.802 190 L CB 0.843 42.855 42.059 -0.079 0.000 1.180 190 L HN 0.186 nan 8.230 nan 0.000 0.454 191 Q N 0.665 120.616 119.800 0.251 0.000 2.495 191 Q HA 0.375 4.715 4.340 -0.000 0.000 0.287 191 Q C -0.791 175.271 176.000 0.104 0.000 1.078 191 Q CA -1.085 54.809 55.803 0.152 0.000 0.793 191 Q CB 1.730 30.504 28.738 0.061 0.000 1.459 191 Q HN 0.504 nan 8.270 nan 0.000 0.422 192 N N 0.300 118.940 118.700 -0.100 0.000 2.725 192 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 192 N C -0.526 174.990 175.510 0.011 0.000 1.031 192 N CA 1.318 54.315 53.050 -0.089 0.000 0.720 192 N CB -1.220 37.255 38.487 -0.020 0.000 0.930 192 N HN 0.723 nan 8.380 nan 0.000 0.543 193 Y N -2.533 117.832 120.300 0.108 0.000 2.481 193 Y HA 0.256 4.806 4.550 -0.000 0.000 0.247 193 Y C 1.333 177.407 175.900 0.290 0.000 1.151 193 Y CA -0.110 58.110 58.100 0.199 0.000 1.238 193 Y CB -0.169 38.369 38.460 0.129 0.000 1.179 193 Y HN 0.079 nan 8.280 nan 0.000 0.524 194 T N -1.579 113.006 114.554 0.051 0.000 2.788 194 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 194 T C 1.293 176.154 174.700 0.268 0.000 1.007 194 T CA -0.368 61.837 62.100 0.176 0.000 1.005 194 T CB 1.077 69.949 68.868 0.006 0.000 1.012 194 T HN 0.298 nan 8.240 nan 0.000 0.530 195 I N 0.336 121.073 120.570 0.278 0.000 2.113 195 I HA -0.146 4.024 4.170 -0.000 0.000 0.238 195 I C 2.939 179.029 176.117 -0.044 0.000 1.070 195 I CA 1.938 63.444 61.300 0.343 0.000 1.332 195 I CB -0.541 37.677 38.000 0.362 0.000 1.044 195 I HN 0.900 nan 8.210 nan 0.000 0.402 196 E N 1.162 121.064 120.200 -0.497 0.000 2.070 196 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 196 E C 1.693 178.115 176.600 -0.296 0.000 1.004 196 E CA 2.003 57.992 56.400 -0.687 0.000 0.805 196 E CB 0.022 29.219 29.700 -0.837 0.000 0.744 196 E HN 0.440 nan 8.360 nan 0.000 0.451 197 D N 0.085 120.374 120.400 -0.184 0.000 2.117 197 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 197 D C 2.166 178.409 176.300 -0.095 0.000 0.982 197 D CA 1.646 55.571 54.000 -0.125 0.000 0.828 197 D CB -0.330 40.399 40.800 -0.118 0.000 0.967 197 D HN 0.342 nan 8.370 nan 0.000 0.464 198 V N -0.326 119.566 119.914 -0.036 0.000 2.427 198 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 198 V C 2.408 178.335 176.094 -0.279 0.000 1.051 198 V CA 1.526 63.778 62.300 -0.080 0.000 1.048 198 V CB -1.097 30.709 31.823 -0.029 0.000 0.666 198 V HN 0.113 nan 8.190 nan 0.000 0.456 199 A N 1.304 123.863 122.820 -0.435 0.000 1.858 199 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 199 A C 2.124 179.469 177.584 -0.400 0.000 1.190 199 A CA 2.406 53.949 52.037 -0.822 0.000 0.617 199 A CB -1.175 17.273 19.000 -0.921 0.000 0.827 199 A HN 0.706 nan 8.150 nan 0.000 0.443 200 N N -0.252 118.303 118.700 -0.242 0.000 2.069 200 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 200 N C 1.802 177.270 175.510 -0.069 0.000 1.031 200 N CA 1.111 54.094 53.050 -0.111 0.000 0.852 200 N CB -0.205 38.227 38.487 -0.093 0.000 1.018 200 N HN 0.357 nan 8.380 nan 0.000 0.423 201 L N 1.814 122.982 121.223 -0.092 0.000 1.971 201 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 201 L C 2.079 178.915 176.870 -0.057 0.000 1.072 201 L CA 1.713 56.512 54.840 -0.068 0.000 0.758 201 L CB -0.830 41.201 42.059 -0.047 0.000 0.889 201 L HN 0.244 nan 8.230 nan 0.000 0.433 202 I N -0.787 119.751 120.570 -0.053 0.000 2.163 202 I HA -0.387 3.783 4.170 -0.000 0.000 0.243 202 I C 2.556 178.721 176.117 0.079 0.000 1.085 202 I CA 1.619 62.953 61.300 0.057 0.000 1.347 202 I CB -0.426 37.555 38.000 -0.032 0.000 1.044 202 I HN 0.429 nan 8.210 nan 0.000 0.408 203 H N 0.903 119.919 119.070 -0.089 0.000 2.353 203 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 203 H C 2.253 177.541 175.328 -0.067 0.000 1.090 203 H CA 1.941 57.947 56.048 -0.070 0.000 1.327 203 H CB -0.055 29.642 29.762 -0.108 0.000 1.383 203 H HN 0.330 nan 8.280 nan 0.000 0.508 204 Q N 0.032 119.735 119.800 -0.162 0.000 2.050 204 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 204 Q C 2.201 178.039 176.000 -0.271 0.000 0.980 204 Q CA 1.730 57.399 55.803 -0.224 0.000 0.840 204 Q CB 0.059 28.718 28.738 -0.131 0.000 0.898 204 Q HN 0.491 nan 8.270 nan 0.000 0.424 205 K N -0.822 119.382 120.400 -0.326 0.000 2.167 205 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 205 K C 0.816 177.004 176.600 -0.687 0.000 1.052 205 K CA 1.034 56.955 56.287 -0.610 0.000 0.956 205 K CB 0.300 32.191 32.500 -1.016 0.000 0.735 205 K HN 0.241 nan 8.250 nan 0.000 0.451 206 Y N -0.795 119.458 120.300 -0.079 0.000 2.499 206 Y HA 0.246 4.796 4.550 -0.000 0.000 0.253 206 Y C 0.942 176.806 175.900 -0.059 0.000 1.105 206 Y CA -0.043 58.028 58.100 -0.049 0.000 1.240 206 Y CB 0.991 39.444 38.460 -0.012 0.000 1.289 206 Y HN 0.151 nan 8.280 nan 0.000 0.534 207 G N 1.412 110.192 108.800 -0.033 0.000 2.645 207 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.239 207 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.239 207 G C -0.357 174.646 174.900 0.171 0.000 1.331 207 G CA -0.648 44.422 45.100 -0.051 0.000 0.890 207 G HN 0.165 nan 8.290 nan 0.000 0.572 208 K N 0.172 120.701 120.400 0.214 0.000 2.355 208 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 208 K C 0.924 177.599 176.600 0.126 0.000 1.003 208 K CA 0.736 57.134 56.287 0.184 0.000 0.957 208 K CB 0.485 33.066 32.500 0.134 0.000 0.939 208 K HN 0.695 nan 8.250 nan 0.000 0.482 209 I N -1.277 119.362 120.570 0.116 0.000 3.170 209 I HA 0.384 4.554 4.170 -0.000 0.000 0.312 209 I C -0.229 175.938 176.117 0.084 0.000 1.085 209 I CA -0.975 60.386 61.300 0.103 0.000 0.999 209 I CB 2.167 40.251 38.000 0.139 0.000 1.233 209 I HN 0.598 nan 8.210 nan 0.000 0.467 210 N N 1.131 119.869 118.700 0.065 0.000 2.118 210 N HA 0.401 5.141 4.740 -0.000 0.000 0.226 210 N C -0.757 174.769 175.510 0.027 0.000 1.305 210 N CA -0.347 52.727 53.050 0.041 0.000 0.890 210 N CB 0.791 39.293 38.487 0.025 0.000 1.118 210 N HN 0.532 nan 8.380 nan 0.000 0.511 211 M N 1.012 120.636 119.600 0.039 0.000 2.322 211 M HA 0.397 4.877 4.480 -0.000 0.000 0.286 211 M C -2.109 174.203 176.300 0.020 0.000 1.111 211 M CA -0.763 54.544 55.300 0.012 0.000 0.941 211 M CB 3.074 35.671 32.600 -0.004 0.000 1.671 211 M HN 0.021 nan 8.290 nan 0.000 0.470 212 L N 3.617 124.827 121.223 -0.022 0.000 2.438 212 L HA 0.780 5.120 4.340 -0.000 0.000 0.270 212 L C -1.730 175.081 176.870 -0.098 0.000 0.972 212 L CA -0.503 54.296 54.840 -0.068 0.000 0.831 212 L CB 2.161 44.164 42.059 -0.094 0.000 1.273 212 L HN 0.523 nan 8.230 nan 0.000 0.405 213 V N 4.631 124.454 119.914 -0.152 0.000 2.384 213 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 213 V C -0.523 175.475 176.094 -0.159 0.000 1.020 213 V CA -0.602 61.613 62.300 -0.142 0.000 0.850 213 V CB 1.224 32.952 31.823 -0.159 0.000 0.987 213 V HN 0.761 nan 8.190 nan 0.000 0.436 214 H N 3.830 122.799 119.070 -0.168 0.000 2.640 214 H HA 0.418 4.974 4.556 -0.000 0.000 0.297 214 H C -0.382 174.874 175.328 -0.120 0.000 1.073 214 H CA 0.033 55.997 56.048 -0.139 0.000 1.305 214 H CB 1.622 31.324 29.762 -0.100 0.000 1.404 214 H HN 0.603 nan 8.280 nan 0.000 0.459 215 S N 6.761 122.285 115.700 -0.293 0.000 2.526 215 S HA 0.310 4.780 4.470 -0.000 0.000 0.220 215 S C -1.242 173.220 174.600 -0.230 0.000 1.159 215 S CA -0.659 57.439 58.200 -0.170 0.000 1.196 215 S CB -0.947 62.168 63.200 -0.142 0.000 1.225 215 S HN 0.643 nan 8.310 nan 0.000 0.432 216 L N -0.638 120.382 121.223 -0.338 0.000 2.469 216 L HA 1.127 5.467 4.340 -0.000 0.000 0.256 216 L C -0.932 175.831 176.870 -0.179 0.000 1.006 216 L CA -0.888 53.767 54.840 -0.309 0.000 0.832 216 L CB 1.408 43.206 42.059 -0.435 0.000 1.421 216 L HN 0.120 nan 8.230 nan 0.000 0.410 217 A N 1.141 123.852 122.820 -0.182 0.000 2.597 217 A HA 0.864 5.184 4.320 -0.000 0.000 0.292 217 A C -1.637 175.830 177.584 -0.195 0.000 1.057 217 A CA -0.404 51.564 52.037 -0.115 0.000 0.674 217 A CB 1.638 20.617 19.000 -0.034 0.000 1.278 217 A HN 0.909 nan 8.150 nan 0.000 0.416 218 N N -1.347 117.250 118.700 -0.172 0.000 2.815 218 N HA 0.729 5.469 4.740 -0.000 0.000 0.253 218 N C -1.374 174.060 175.510 -0.127 0.000 1.202 218 N CA 0.565 53.509 53.050 -0.176 0.000 0.925 218 N CB 2.143 40.469 38.487 -0.267 0.000 1.622 218 N HN 1.781 nan 8.380 nan 0.000 0.497 219 A N 1.820 124.582 122.820 -0.097 0.000 2.513 219 A HA 0.320 4.640 4.320 -0.000 0.000 0.285 219 A C 0.360 177.916 177.584 -0.047 0.000 1.047 219 A CA -0.550 51.436 52.037 -0.085 0.000 0.864 219 A CB 0.763 19.686 19.000 -0.129 0.000 1.373 219 A HN 0.704 nan 8.150 nan 0.000 0.403 220 K N 0.847 121.235 120.400 -0.021 0.000 2.089 220 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 220 K C 0.458 177.056 176.600 -0.004 0.000 1.048 220 K CA 2.133 58.421 56.287 0.002 0.000 0.926 220 K CB 0.121 32.628 32.500 0.012 0.000 0.714 220 K HN 0.791 nan 8.250 nan 0.000 0.448 221 E N 0.416 120.607 120.200 -0.013 0.000 2.651 221 E HA 0.012 4.362 4.350 -0.000 0.000 0.213 221 E C 0.678 177.258 176.600 -0.032 0.000 1.028 221 E CA -0.190 56.203 56.400 -0.011 0.000 1.183 221 E CB 0.909 30.612 29.700 0.005 0.000 1.188 221 E HN 0.003 nan 8.360 nan 0.000 0.444 222 V N 0.818 120.699 119.914 -0.056 0.000 2.568 222 V HA -0.311 3.809 4.120 -0.000 0.000 0.253 222 V C 1.679 177.730 176.094 -0.072 0.000 1.072 222 V CA 2.039 64.279 62.300 -0.099 0.000 1.084 222 V CB -0.069 31.679 31.823 -0.125 0.000 0.676 222 V HN 0.414 nan 8.190 nan 0.000 0.469 223 Q N -0.546 119.232 119.800 -0.037 0.000 2.451 223 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 223 Q C 0.413 176.403 176.000 -0.017 0.000 0.947 223 Q CA 0.316 56.106 55.803 -0.021 0.000 0.937 223 Q CB 0.220 28.956 28.738 -0.005 0.000 1.025 223 Q HN 0.583 nan 8.270 nan 0.000 0.511 224 K N 2.220 122.610 120.400 -0.017 0.000 2.143 224 K HA 0.105 4.425 4.320 -0.000 0.000 0.272 224 K C -0.558 176.036 176.600 -0.011 0.000 1.001 224 K CA -0.548 55.733 56.287 -0.009 0.000 0.915 224 K CB 0.920 33.419 32.500 -0.001 0.000 1.047 224 K HN 0.047 nan 8.250 nan 0.000 0.458 225 D N 1.135 121.531 120.400 -0.007 0.000 2.360 225 D HA -0.060 4.580 4.640 -0.000 0.000 0.242 225 D C 1.160 177.467 176.300 0.012 0.000 1.184 225 D CA -0.459 53.540 54.000 -0.002 0.000 0.930 225 D CB 0.703 41.502 40.800 -0.003 0.000 1.161 225 D HN 0.301 nan 8.370 nan 0.000 0.447 226 L N 0.124 121.361 121.223 0.025 0.000 2.013 226 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 226 L C 2.284 179.168 176.870 0.023 0.000 1.073 226 L CA 1.330 56.198 54.840 0.047 0.000 0.753 226 L CB -0.345 41.751 42.059 0.062 0.000 0.890 226 L HN 0.588 nan 8.230 nan 0.000 0.432 227 L N -0.167 121.060 121.223 0.007 0.000 2.129 227 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 227 L C 1.225 178.089 176.870 -0.011 0.000 1.087 227 L CA 1.861 56.696 54.840 -0.008 0.000 0.757 227 L CB -0.291 41.764 42.059 -0.006 0.000 0.896 227 L HN 0.462 nan 8.230 nan 0.000 0.434 228 N N -1.653 117.045 118.700 -0.003 0.000 2.235 228 N HA 0.026 4.766 4.740 -0.000 0.000 0.209 228 N C -0.266 175.246 175.510 0.003 0.000 1.122 228 N CA -0.175 52.873 53.050 -0.003 0.000 0.845 228 N CB 0.522 39.008 38.487 -0.001 0.000 1.004 228 N HN 0.089 nan 8.380 nan 0.000 0.499 229 T N 0.543 115.103 114.554 0.011 0.000 2.869 229 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 229 T C 0.643 175.354 174.700 0.018 0.000 0.987 229 T CA -0.583 61.536 62.100 0.031 0.000 1.109 229 T CB 1.039 69.954 68.868 0.078 0.000 0.932 229 T HN 0.172 nan 8.240 nan 0.000 0.518 230 S N 3.031 118.747 115.700 0.026 0.000 2.632 230 S HA 0.288 4.758 4.470 -0.000 0.000 0.267 230 S C 1.392 176.012 174.600 0.034 0.000 1.276 230 S CA -0.873 57.337 58.200 0.016 0.000 0.998 230 S CB 1.019 64.228 63.200 0.016 0.000 0.953 230 S HN 0.766 nan 8.310 nan 0.000 0.547 231 R N 0.963 121.470 120.500 0.010 0.000 2.083 231 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 231 R C 2.339 178.686 176.300 0.078 0.000 1.137 231 R CA 1.858 57.972 56.100 0.024 0.000 0.951 231 R CB -0.453 29.845 30.300 -0.004 0.000 0.851 231 R HN 0.854 nan 8.270 nan 0.000 0.434 232 K N -0.679 119.751 120.400 0.050 0.000 2.032 232 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 232 K C 1.953 178.588 176.600 0.058 0.000 1.048 232 K CA 1.798 58.113 56.287 0.047 0.000 0.927 232 K CB -0.414 32.103 32.500 0.029 0.000 0.712 232 K HN 0.348 nan 8.250 nan 0.000 0.441 233 G N -0.111 108.726 108.800 0.062 0.000 2.421 233 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 233 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 233 G C 1.416 176.365 174.900 0.082 0.000 1.171 233 G CA 0.978 46.111 45.100 0.055 0.000 0.775 233 G HN 0.469 nan 8.290 nan 0.000 0.543 234 Y N 1.065 121.354 120.300 -0.019 0.000 2.145 234 Y HA -0.041 4.509 4.550 -0.000 0.000 0.286 234 Y C 2.623 178.514 175.900 -0.015 0.000 1.145 234 Y CA 1.454 59.543 58.100 -0.019 0.000 1.148 234 Y CB -0.162 38.290 38.460 -0.014 0.000 0.981 234 Y HN 0.089 nan 8.280 nan 0.000 0.507 235 L N -0.040 121.293 121.223 0.182 0.000 2.201 235 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 235 L C 2.026 178.889 176.870 -0.010 0.000 1.105 235 L CA 1.690 56.572 54.840 0.070 0.000 0.775 235 L CB -0.589 41.526 42.059 0.093 0.000 0.913 235 L HN 0.296 nan 8.230 nan 0.000 0.440 236 D N 0.156 120.553 120.400 -0.005 0.000 2.117 236 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 236 D C 2.221 178.482 176.300 -0.065 0.000 0.982 236 D CA 1.256 55.240 54.000 -0.028 0.000 0.828 236 D CB 0.179 40.972 40.800 -0.013 0.000 0.967 236 D HN 0.233 nan 8.370 nan 0.000 0.464 237 A N -0.118 122.643 122.820 -0.098 0.000 1.883 237 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 237 A C 2.221 179.717 177.584 -0.145 0.000 1.186 237 A CA 1.190 53.142 52.037 -0.141 0.000 0.624 237 A CB -0.899 17.986 19.000 -0.192 0.000 0.822 237 A HN 0.341 nan 8.150 nan 0.000 0.444 238 L N -0.766 120.346 121.223 -0.186 0.000 2.056 238 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 238 L C 2.892 179.751 176.870 -0.017 0.000 1.078 238 L CA 1.775 56.536 54.840 -0.130 0.000 0.749 238 L CB -0.468 41.485 42.059 -0.178 0.000 0.901 238 L HN 0.441 nan 8.230 nan 0.000 0.433 239 S N -0.647 115.046 115.700 -0.011 0.000 2.353 239 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 239 S C 2.139 176.769 174.600 0.050 0.000 1.035 239 S CA 1.427 59.651 58.200 0.041 0.000 1.025 239 S CB -0.047 63.150 63.200 -0.006 0.000 0.902 239 S HN 0.243 nan 8.310 nan 0.000 0.440 240 K N 0.951 121.336 120.400 -0.025 0.000 2.116 240 K HA 0.218 4.538 4.320 -0.000 0.000 0.203 240 K C 2.251 178.837 176.600 -0.024 0.000 1.052 240 K CA 1.051 57.300 56.287 -0.064 0.000 0.952 240 K CB -0.773 31.645 32.500 -0.136 0.000 0.729 240 K HN 0.359 nan 8.250 nan 0.000 0.446 241 S N 0.172 115.864 115.700 -0.015 0.000 2.492 241 S HA 0.108 4.578 4.470 -0.000 0.000 0.218 241 S C 1.675 176.293 174.600 0.030 0.000 1.016 241 S CA 0.259 58.474 58.200 0.026 0.000 0.916 241 S CB 0.419 63.608 63.200 -0.019 0.000 0.791 241 S HN 0.160 nan 8.310 nan 0.000 0.513 242 S N -0.150 115.553 115.700 0.004 0.000 2.979 242 S HA 0.206 4.676 4.470 -0.000 0.000 0.243 242 S C 1.380 175.967 174.600 -0.020 0.000 1.036 242 S CA -0.264 57.917 58.200 -0.033 0.000 0.846 242 S CB -0.641 62.551 63.200 -0.014 0.000 0.806 242 S HN 0.455 nan 8.310 nan 0.000 0.568 243 Y N 3.962 124.247 120.300 -0.025 0.000 2.207 243 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 243 Y C 2.585 178.508 175.900 0.037 0.000 1.156 243 Y CA 1.574 59.676 58.100 0.003 0.000 1.182 243 Y CB -0.592 37.874 38.460 0.010 0.000 0.979 243 Y HN 0.388 nan 8.280 nan 0.000 0.521 244 S N -0.225 115.477 115.700 0.003 0.000 2.402 244 S HA -0.260 4.210 4.470 -0.000 0.000 0.233 244 S C 1.952 176.566 174.600 0.023 0.000 1.030 244 S CA 1.453 59.686 58.200 0.055 0.000 1.003 244 S CB -1.113 62.192 63.200 0.175 0.000 0.813 244 S HN 0.489 nan 8.310 nan 0.000 0.477 245 L N 1.414 122.549 121.223 -0.147 0.000 2.056 245 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 245 L C 2.215 178.961 176.870 -0.206 0.000 1.078 245 L CA 1.391 56.067 54.840 -0.273 0.000 0.749 245 L CB -0.570 41.166 42.059 -0.538 0.000 0.901 245 L HN 0.325 nan 8.230 nan 0.000 0.433 246 I N -1.172 119.209 120.570 -0.315 0.000 2.142 246 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 246 I C 2.669 178.610 176.117 -0.293 0.000 1.078 246 I CA 1.645 62.752 61.300 -0.321 0.000 1.343 246 I CB -0.535 37.210 38.000 -0.425 0.000 1.046 246 I HN 0.319 nan 8.210 nan 0.000 0.405 247 S N 0.654 116.090 115.700 -0.440 0.000 2.368 247 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 247 S C 2.093 176.794 174.600 0.168 0.000 1.029 247 S CA 1.017 59.153 58.200 -0.106 0.000 0.988 247 S CB -0.260 62.932 63.200 -0.013 0.000 0.838 247 S HN 0.310 nan 8.310 nan 0.000 0.462 248 L N 0.809 122.128 121.223 0.159 0.000 2.042 248 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 248 L C 2.615 179.626 176.870 0.236 0.000 1.076 248 L CA 1.692 56.695 54.840 0.271 0.000 0.749 248 L CB -0.784 41.375 42.059 0.167 0.000 0.893 248 L HN 0.500 nan 8.230 nan 0.000 0.432 249 C N -0.621 118.719 119.300 0.067 0.000 2.413 249 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 249 C C 2.825 177.799 174.990 -0.025 0.000 1.228 249 C CA 0.511 59.534 59.018 0.008 0.000 1.731 249 C CB -0.746 26.961 27.740 -0.055 0.000 2.042 249 C HN 0.420 nan 8.230 nan 0.000 0.468 250 K N 0.106 120.460 120.400 -0.075 0.000 2.044 250 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 250 K C 1.719 178.159 176.600 -0.266 0.000 1.049 250 K CA 2.015 58.171 56.287 -0.219 0.000 0.927 250 K CB -0.537 31.765 32.500 -0.329 0.000 0.713 250 K HN 0.654 nan 8.250 nan 0.000 0.443 251 Y N -1.261 119.062 120.300 0.037 0.000 2.347 251 Y HA 0.016 4.566 4.550 -0.000 0.000 0.294 251 Y C 2.065 177.903 175.900 -0.103 0.000 1.117 251 Y CA 0.645 58.734 58.100 -0.018 0.000 1.184 251 Y CB -0.302 38.170 38.460 0.021 0.000 1.047 251 Y HN -0.038 nan 8.280 nan 0.000 0.546 252 F N -1.871 118.103 119.950 0.040 0.000 2.558 252 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 252 F C 2.209 177.948 175.800 -0.101 0.000 1.119 252 F CA 0.440 58.425 58.000 -0.025 0.000 1.451 252 F CB -0.234 38.764 39.000 -0.003 0.000 1.091 252 F HN -0.186 nan 8.300 nan 0.000 0.563 253 V N 0.465 120.347 119.914 -0.054 0.000 2.515 253 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 253 V C 1.363 177.310 176.094 -0.245 0.000 1.058 253 V CA 2.121 64.261 62.300 -0.266 0.000 1.064 253 V CB -0.493 30.993 31.823 -0.563 0.000 0.675 253 V HN 0.363 nan 8.190 nan 0.000 0.461 254 N N 0.126 118.718 118.700 -0.181 0.000 2.494 254 N HA 0.037 4.777 4.740 -0.000 0.000 0.182 254 N C 1.240 176.637 175.510 -0.187 0.000 1.076 254 N CA 1.152 54.120 53.050 -0.138 0.000 0.908 254 N CB 0.018 38.433 38.487 -0.120 0.000 0.967 254 N HN 0.727 nan 8.380 nan 0.000 0.449 255 I N -3.059 117.392 120.570 -0.199 0.000 3.877 255 I HA 0.354 4.524 4.170 -0.000 0.000 0.332 255 I C -0.466 175.631 176.117 -0.034 0.000 1.525 255 I CA -0.251 60.929 61.300 -0.200 0.000 1.146 255 I CB 0.162 38.002 38.000 -0.268 0.000 1.137 255 I HN -0.140 nan 8.210 nan 0.000 0.424 256 M N 1.396 120.986 119.600 -0.016 0.000 2.528 256 M HA 0.506 4.986 4.480 -0.000 0.000 0.321 256 M C -0.364 175.955 176.300 0.032 0.000 1.153 256 M CA -0.574 54.744 55.300 0.031 0.000 0.951 256 M CB 2.333 34.954 32.600 0.034 0.000 1.705 256 M HN 0.028 nan 8.290 nan 0.000 0.451 257 K N 1.764 122.190 120.400 0.044 0.000 2.168 257 K HA 0.383 4.703 4.320 -0.000 0.000 0.258 257 K C -2.443 174.186 176.600 0.048 0.000 1.010 257 K CA -1.571 54.743 56.287 0.046 0.000 0.929 257 K CB -0.149 32.376 32.500 0.041 0.000 0.998 257 K HN 0.248 nan 8.250 nan 0.000 0.479 258 P HA -0.100 nan 4.420 nan 0.000 0.267 258 P C -0.625 176.694 177.300 0.031 0.000 1.201 258 P CA 0.473 63.604 63.100 0.051 0.000 0.775 258 P CB 0.375 32.098 31.700 0.038 0.000 0.854 259 Q N -2.465 117.350 119.800 0.024 0.000 2.324 259 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 259 Q C 0.099 176.097 176.000 -0.003 0.000 0.645 259 Q CA 0.785 56.591 55.803 0.005 0.000 1.377 259 Q CB -2.217 26.521 28.738 0.000 0.000 1.486 259 Q HN 0.450 nan 8.270 nan 0.000 0.796 260 S N -0.105 115.599 115.700 0.007 0.000 2.606 260 S HA 0.430 4.900 4.470 -0.000 0.000 0.257 260 S C 0.102 174.692 174.600 -0.017 0.000 1.327 260 S CA -0.030 58.170 58.200 0.000 0.000 0.984 260 S CB 1.650 64.859 63.200 0.015 0.000 0.941 260 S HN 0.314 nan 8.310 nan 0.000 0.576 261 S N -0.039 115.646 115.700 -0.026 0.000 2.546 261 S HA 0.654 5.123 4.470 -0.000 0.000 0.272 261 S C -1.410 173.164 174.600 -0.044 0.000 1.140 261 S CA -0.720 57.452 58.200 -0.046 0.000 0.920 261 S CB 0.359 63.514 63.200 -0.074 0.000 1.083 261 S HN 0.525 nan 8.310 nan 0.000 0.476 262 I N 5.128 125.668 120.570 -0.050 0.000 2.509 262 I HA 0.597 4.767 4.170 -0.000 0.000 0.293 262 I C -0.494 175.586 176.117 -0.060 0.000 1.020 262 I CA -0.937 60.332 61.300 -0.052 0.000 1.088 262 I CB 1.869 39.840 38.000 -0.048 0.000 1.267 262 I HN 0.672 nan 8.210 nan 0.000 0.430 263 I N 2.205 122.739 120.570 -0.060 0.000 2.785 263 I HA 0.812 4.982 4.170 -0.000 0.000 0.302 263 I C -0.261 175.831 176.117 -0.042 0.000 1.069 263 I CA -0.377 60.887 61.300 -0.060 0.000 1.045 263 I CB 2.279 40.240 38.000 -0.064 0.000 1.236 263 I HN 0.599 nan 8.210 nan 0.000 0.429 264 S N 4.866 120.537 115.700 -0.048 0.000 2.709 264 S HA 0.795 5.265 4.470 -0.000 0.000 0.302 264 S C -0.822 173.761 174.600 -0.028 0.000 1.127 264 S CA -0.944 57.252 58.200 -0.006 0.000 0.905 264 S CB 1.838 64.983 63.200 -0.092 0.000 1.151 264 S HN 0.690 nan 8.310 nan 0.000 0.510 265 L N 0.823 122.056 121.223 0.015 0.000 2.334 265 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 265 L C 0.174 177.050 176.870 0.009 0.000 1.014 265 L CA -0.425 54.398 54.840 -0.029 0.000 0.815 265 L CB 2.089 44.126 42.059 -0.036 0.000 1.268 265 L HN 0.910 nan 8.230 nan 0.000 0.428 266 T N 0.285 114.829 114.554 -0.016 0.000 2.716 266 T HA 0.594 4.944 4.350 -0.000 0.000 0.286 266 T C -2.000 172.765 174.700 0.107 0.000 1.052 266 T CA -0.331 61.791 62.100 0.036 0.000 1.024 266 T CB 1.628 70.478 68.868 -0.030 0.000 1.349 266 T HN 0.397 nan 8.240 nan 0.000 0.525 267 Y N 0.259 120.537 120.300 -0.036 0.000 2.504 267 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 267 Y C 0.702 176.587 175.900 -0.025 0.000 1.023 267 Y CA -0.931 57.130 58.100 -0.065 0.000 1.020 267 Y CB 1.536 39.896 38.460 -0.167 0.000 1.282 267 Y HN 0.920 nan 8.280 nan 0.000 0.454 268 H N 3.780 122.412 119.070 -0.729 0.000 2.518 268 H HA -0.072 4.484 4.556 -0.000 0.000 0.292 268 H C 1.721 176.780 175.328 -0.449 0.000 1.068 268 H CA 1.816 57.611 56.048 -0.422 0.000 1.275 268 H CB 0.111 29.722 29.762 -0.251 0.000 1.375 268 H HN 0.739 nan 8.280 nan 0.000 0.563 269 A N -0.270 122.107 122.820 -0.738 0.000 2.131 269 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 269 A C 2.566 180.057 177.584 -0.154 0.000 1.158 269 A CA 1.534 53.343 52.037 -0.381 0.000 0.665 269 A CB -0.822 17.978 19.000 -0.334 0.000 0.795 269 A HN 0.655 nan 8.150 nan 0.000 0.460 270 S N -1.107 114.525 115.700 -0.113 0.000 2.399 270 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 270 S C 1.726 176.274 174.600 -0.087 0.000 1.022 270 S CA 1.446 59.626 58.200 -0.034 0.000 0.983 270 S CB -0.191 63.007 63.200 -0.004 0.000 0.803 270 S HN 0.575 nan 8.310 nan 0.000 0.480 271 Q N 0.158 119.835 119.800 -0.204 0.000 2.402 271 Q HA 0.415 4.755 4.340 -0.000 0.000 0.231 271 Q C -0.109 175.713 176.000 -0.297 0.000 0.888 271 Q CA 0.712 56.387 55.803 -0.214 0.000 0.938 271 Q CB 0.378 29.014 28.738 -0.170 0.000 1.086 271 Q HN 0.383 nan 8.270 nan 0.000 0.543 272 K N 0.383 120.513 120.400 -0.449 0.000 2.469 272 K HA 0.421 4.741 4.320 -0.000 0.000 0.254 272 K C -0.808 175.670 176.600 -0.204 0.000 0.939 272 K CA -0.830 55.272 56.287 -0.309 0.000 0.812 272 K CB 2.793 35.079 32.500 -0.356 0.000 1.301 272 K HN -0.230 nan 8.250 nan 0.000 0.433 273 V N 1.971 121.830 119.914 -0.093 0.000 2.521 273 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 273 V C 0.106 176.184 176.094 -0.027 0.000 1.034 273 V CA -0.562 61.712 62.300 -0.042 0.000 1.045 273 V CB 0.969 32.785 31.823 -0.011 0.000 0.974 273 V HN 0.355 nan 8.190 nan 0.000 0.480 274 V N 7.806 127.715 119.914 -0.009 0.000 2.284 274 V HA 0.301 4.421 4.120 -0.000 0.000 0.274 274 V C -2.213 173.868 176.094 -0.022 0.000 1.023 274 V CA -1.673 60.634 62.300 0.012 0.000 0.808 274 V CB 1.298 33.159 31.823 0.063 0.000 1.035 274 V HN 0.788 nan 8.190 nan 0.000 0.445 275 P HA 0.341 nan 4.420 nan 0.000 0.268 275 P C 1.059 178.220 177.300 -0.231 0.000 1.204 275 P CA 1.101 64.154 63.100 -0.078 0.000 0.768 275 P CB 0.900 32.575 31.700 -0.041 0.000 0.842 276 G N 1.851 110.550 108.800 -0.169 0.000 2.254 276 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.225 276 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.225 276 G C -0.110 174.720 174.900 -0.115 0.000 1.003 276 G CA -0.454 44.504 45.100 -0.237 0.000 0.622 276 G HN 0.523 nan 8.290 nan 0.000 0.507 277 Y N 3.376 123.567 120.300 -0.182 0.000 2.636 277 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 277 Y C 1.093 176.975 175.900 -0.029 0.000 1.286 277 Y CA 0.001 58.062 58.100 -0.065 0.000 1.688 277 Y CB -0.161 38.321 38.460 0.037 0.000 1.662 277 Y HN 0.379 nan 8.280 nan 0.000 0.465 278 G N 0.694 109.412 108.800 -0.137 0.000 2.671 278 G HA2 0.446 4.406 3.960 -0.000 0.000 0.275 278 G HA3 0.446 4.406 3.960 -0.000 0.000 0.275 278 G C 0.686 175.510 174.900 -0.127 0.000 1.368 278 G CA -0.537 44.510 45.100 -0.090 0.000 1.044 278 G HN 0.993 nan 8.290 nan 0.000 0.543 279 G N -2.142 106.627 108.800 -0.052 0.000 2.168 279 G HA2 0.219 4.179 3.960 -0.000 0.000 0.257 279 G HA3 0.219 4.179 3.960 -0.000 0.000 0.257 279 G C 1.474 176.361 174.900 -0.022 0.000 0.997 279 G CA 1.204 46.283 45.100 -0.034 0.000 0.708 279 G HN 2.534 nan 8.290 nan 0.000 0.520 280 G N -1.763 107.044 108.800 0.012 0.000 2.179 280 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 280 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 280 G C 1.255 176.049 174.900 -0.177 0.000 0.977 280 G CA 1.139 46.197 45.100 -0.069 0.000 0.641 280 G HN 0.650 nan 8.290 nan 0.000 0.533 281 M N 1.559 121.031 119.600 -0.212 0.000 2.159 281 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 281 M C 2.873 179.151 176.300 -0.035 0.000 1.063 281 M CA 2.338 57.455 55.300 -0.304 0.000 1.110 281 M CB -1.302 30.818 32.600 -0.800 0.000 1.374 281 M HN 0.732 nan 8.290 nan 0.000 0.411 282 S N -0.216 115.549 115.700 0.110 0.000 2.356 282 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 282 S C 2.034 176.712 174.600 0.129 0.000 1.032 282 S CA 1.664 60.042 58.200 0.297 0.000 1.005 282 S CB -0.758 62.595 63.200 0.255 0.000 0.867 282 S HN 0.446 nan 8.310 nan 0.000 0.449 283 S N 3.063 118.795 115.700 0.053 0.000 2.359 283 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 283 S C 2.346 176.910 174.600 -0.059 0.000 1.035 283 S CA 1.131 59.332 58.200 0.001 0.000 1.018 283 S CB -1.030 62.138 63.200 -0.054 0.000 0.876 283 S HN 0.808 nan 8.310 nan 0.000 0.448 284 A N 2.099 124.855 122.820 -0.106 0.000 1.902 284 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 284 A C 2.105 179.685 177.584 -0.007 0.000 1.181 284 A CA 1.287 53.273 52.037 -0.086 0.000 0.623 284 A CB -0.330 18.608 19.000 -0.104 0.000 0.818 284 A HN 0.241 nan 8.150 nan 0.000 0.443 285 K N -0.075 120.362 120.400 0.061 0.000 2.103 285 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 285 K C 2.231 178.853 176.600 0.036 0.000 1.052 285 K CA 1.199 57.534 56.287 0.079 0.000 0.945 285 K CB -0.845 31.761 32.500 0.177 0.000 0.722 285 K HN 0.442 nan 8.250 nan 0.000 0.443 286 A N 1.657 124.498 122.820 0.036 0.000 1.877 286 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 286 A C 2.442 180.032 177.584 0.010 0.000 1.186 286 A CA 2.173 54.222 52.037 0.020 0.000 0.620 286 A CB -0.684 18.332 19.000 0.026 0.000 0.822 286 A HN 0.282 nan 8.150 nan 0.000 0.443 287 A N -0.492 122.330 122.820 0.004 0.000 1.902 287 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 287 A C 2.178 179.755 177.584 -0.011 0.000 1.181 287 A CA 1.753 53.791 52.037 0.001 0.000 0.623 287 A CB -0.688 18.309 19.000 -0.005 0.000 0.818 287 A HN 0.754 nan 8.150 nan 0.000 0.443 288 L N -0.090 121.117 121.223 -0.026 0.000 2.042 288 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 288 L C 2.206 179.047 176.870 -0.048 0.000 1.076 288 L CA 2.455 57.261 54.840 -0.056 0.000 0.749 288 L CB -0.421 41.595 42.059 -0.071 0.000 0.893 288 L HN 0.522 nan 8.230 nan 0.000 0.432 289 E N -1.381 118.801 120.200 -0.030 0.000 2.107 289 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 289 E C 2.242 178.831 176.600 -0.017 0.000 0.982 289 E CA 1.084 57.467 56.400 -0.029 0.000 0.809 289 E CB -0.107 29.581 29.700 -0.019 0.000 0.756 289 E HN 0.520 nan 8.360 nan 0.000 0.459 290 S N 0.841 116.536 115.700 -0.008 0.000 2.355 290 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 290 S C 1.466 176.067 174.600 0.001 0.000 1.031 290 S CA 1.461 59.660 58.200 -0.001 0.000 0.993 290 S CB -0.204 63.000 63.200 0.007 0.000 0.859 290 S HN 0.157 nan 8.310 nan 0.000 0.453 291 D N 0.729 121.128 120.400 -0.002 0.000 2.178 291 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 291 D C 1.992 178.288 176.300 -0.006 0.000 0.980 291 D CA 1.285 55.286 54.000 0.003 0.000 0.842 291 D CB -0.925 39.867 40.800 -0.013 0.000 0.948 291 D HN 0.398 nan 8.370 nan 0.000 0.472 292 T N 0.761 115.300 114.554 -0.026 0.000 2.720 292 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 292 T C 1.996 176.692 174.700 -0.007 0.000 1.037 292 T CA 0.958 63.040 62.100 -0.030 0.000 1.144 292 T CB 0.044 68.885 68.868 -0.046 0.000 0.864 292 T HN 0.181 nan 8.240 nan 0.000 0.444 293 R N 0.262 120.761 120.500 -0.002 0.000 2.070 293 R HA -0.041 4.299 4.340 -0.000 0.000 0.233 293 R C 2.570 178.881 176.300 0.020 0.000 1.137 293 R CA 1.200 57.304 56.100 0.006 0.000 0.945 293 R CB -0.834 29.464 30.300 -0.003 0.000 0.845 293 R HN 0.232 nan 8.270 nan 0.000 0.430 294 V N 1.861 121.788 119.914 0.021 0.000 2.287 294 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 294 V C 2.405 178.555 176.094 0.094 0.000 1.053 294 V CA 1.762 64.084 62.300 0.037 0.000 1.027 294 V CB -0.553 31.314 31.823 0.074 0.000 0.646 294 V HN 0.286 nan 8.190 nan 0.000 0.447 295 L N 0.194 121.483 121.223 0.110 0.000 2.042 295 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 295 L C 2.753 179.673 176.870 0.083 0.000 1.076 295 L CA 1.724 56.635 54.840 0.118 0.000 0.749 295 L CB -0.865 41.221 42.059 0.046 0.000 0.893 295 L HN 0.379 nan 8.230 nan 0.000 0.432 296 A N -0.761 122.088 122.820 0.049 0.000 1.902 296 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 296 A C 2.184 179.791 177.584 0.038 0.000 1.181 296 A CA 1.688 53.746 52.037 0.034 0.000 0.623 296 A CB -0.883 18.131 19.000 0.023 0.000 0.818 296 A HN 0.491 nan 8.150 nan 0.000 0.443 297 Y N 0.446 120.690 120.300 -0.093 0.000 2.070 297 Y HA -0.291 4.259 4.550 -0.000 0.000 0.280 297 Y C 2.594 178.418 175.900 -0.126 0.000 1.148 297 Y CA 2.366 60.372 58.100 -0.157 0.000 1.125 297 Y CB -0.524 37.768 38.460 -0.280 0.000 0.975 297 Y HN 0.489 nan 8.280 nan 0.000 0.492 298 H N -0.024 119.018 119.070 -0.046 0.000 2.321 298 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 298 H C 2.440 177.755 175.328 -0.022 0.000 1.087 298 H CA 1.971 57.960 56.048 -0.099 0.000 1.319 298 H CB -0.614 29.191 29.762 0.071 0.000 1.379 298 H HN 0.393 nan 8.280 nan 0.000 0.501 299 L N -0.216 121.104 121.223 0.162 0.000 2.093 299 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 299 L C 2.812 179.756 176.870 0.123 0.000 1.085 299 L CA 0.979 55.935 54.840 0.194 0.000 0.755 299 L CB -0.655 41.453 42.059 0.080 0.000 0.904 299 L HN 0.275 nan 8.230 nan 0.000 0.435 300 G N -0.254 108.552 108.800 0.009 0.000 2.404 300 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 300 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 300 G C 1.731 176.588 174.900 -0.072 0.000 1.174 300 G CA 0.160 45.243 45.100 -0.027 0.000 0.780 300 G HN 0.121 nan 8.290 nan 0.000 0.537 301 R N 0.599 120.993 120.500 -0.176 0.000 2.075 301 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 301 R C 2.064 178.255 176.300 -0.181 0.000 1.126 301 R CA 1.409 57.380 56.100 -0.216 0.000 0.963 301 R CB -0.881 29.184 30.300 -0.391 0.000 0.858 301 R HN 0.479 nan 8.270 nan 0.000 0.435 302 N N -1.336 117.249 118.700 -0.191 0.000 2.388 302 N HA 0.006 4.746 4.740 -0.000 0.000 0.176 302 N C 0.397 175.551 175.510 -0.593 0.000 1.062 302 N CA 0.400 53.212 53.050 -0.398 0.000 0.895 302 N CB 0.339 38.536 38.487 -0.484 0.000 1.018 302 N HN 0.184 nan 8.380 nan 0.000 0.456 303 Y N -0.818 119.452 120.300 -0.049 0.000 2.610 303 Y HA 0.274 4.824 4.550 -0.000 0.000 0.254 303 Y C 0.230 176.110 175.900 -0.033 0.000 1.110 303 Y CA -0.618 57.461 58.100 -0.035 0.000 1.238 303 Y CB 0.312 38.757 38.460 -0.026 0.000 1.322 303 Y HN -0.144 nan 8.280 nan 0.000 0.547 304 N N 1.534 120.277 118.700 0.072 0.000 2.721 304 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 304 N C -0.973 174.569 175.510 0.053 0.000 1.072 304 N CA 0.580 53.653 53.050 0.039 0.000 0.710 304 N CB -1.245 37.252 38.487 0.016 0.000 0.993 304 N HN 0.467 nan 8.380 nan 0.000 0.547 305 I N 0.453 121.069 120.570 0.075 0.000 2.493 305 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 305 I C 0.744 176.868 176.117 0.012 0.000 0.998 305 I CA -0.815 60.508 61.300 0.038 0.000 1.137 305 I CB 1.575 39.593 38.000 0.029 0.000 1.310 305 I HN -0.020 nan 8.210 nan 0.000 0.445 306 R N 5.413 125.906 120.500 -0.013 0.000 2.598 306 R HA 0.745 5.085 4.340 -0.000 0.000 0.279 306 R C -0.927 175.353 176.300 -0.034 0.000 0.984 306 R CA -0.795 55.289 56.100 -0.026 0.000 0.999 306 R CB 2.302 32.573 30.300 -0.047 0.000 1.114 306 R HN 0.536 nan 8.270 nan 0.000 0.493 307 I N 1.325 121.876 120.570 -0.033 0.000 2.644 307 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 307 I C -1.558 174.534 176.117 -0.042 0.000 1.180 307 I CA -0.556 60.720 61.300 -0.040 0.000 1.040 307 I CB 1.821 39.799 38.000 -0.036 0.000 1.255 307 I HN 0.652 nan 8.210 nan 0.000 0.422 308 N N 3.399 122.067 118.700 -0.053 0.000 2.647 308 N HA 0.451 5.191 4.740 -0.000 0.000 0.266 308 N C -1.567 173.905 175.510 -0.063 0.000 1.373 308 N CA -0.524 52.495 53.050 -0.051 0.000 0.807 308 N CB 2.446 40.904 38.487 -0.047 0.000 1.513 308 N HN 0.514 nan 8.380 nan 0.000 0.505 309 T N 0.254 114.766 114.554 -0.070 0.000 2.893 309 T HA 0.631 4.980 4.350 -0.000 0.000 0.293 309 T C -0.991 173.640 174.700 -0.115 0.000 1.027 309 T CA -0.507 61.539 62.100 -0.090 0.000 0.988 309 T CB 0.666 69.478 68.868 -0.094 0.000 1.043 309 T HN 0.285 nan 8.240 nan 0.000 0.461 310 I N 3.345 123.839 120.570 -0.128 0.000 2.321 310 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 310 I C 0.424 176.410 176.117 -0.218 0.000 0.998 310 I CA -0.553 60.648 61.300 -0.166 0.000 1.227 310 I CB 1.808 39.715 38.000 -0.154 0.000 1.368 310 I HN 0.484 nan 8.210 nan 0.000 0.466 311 S N 5.871 121.367 115.700 -0.340 0.000 2.409 311 S HA 0.594 5.064 4.470 -0.000 0.000 0.308 311 S C 0.032 174.512 174.600 -0.200 0.000 1.080 311 S CA -0.612 57.357 58.200 -0.386 0.000 1.081 311 S CB 0.125 62.732 63.200 -0.988 0.000 1.009 311 S HN 0.647 nan 8.310 nan 0.000 0.502 312 A N 4.088 126.856 122.820 -0.086 0.000 2.293 312 A HA 0.775 5.095 4.320 -0.000 0.000 0.302 312 A C 0.880 178.571 177.584 0.178 0.000 1.119 312 A CA -0.282 51.715 52.037 -0.066 0.000 0.823 312 A CB 0.387 19.160 19.000 -0.378 0.000 1.097 312 A HN 0.858 nan 8.150 nan 0.000 0.491 313 G N 0.340 109.258 108.800 0.196 0.000 2.553 313 G HA2 0.546 4.506 3.960 -0.000 0.000 0.278 313 G HA3 0.546 4.506 3.960 -0.000 0.000 0.278 313 G C -2.523 172.545 174.900 0.281 0.000 1.349 313 G CA -1.144 44.116 45.100 0.267 0.000 1.037 313 G HN 0.610 nan 8.290 nan 0.000 0.508 314 P HA 0.405 nan 4.420 nan 0.000 0.284 314 P C -1.082 176.262 177.300 0.074 0.000 1.253 314 P CA -0.302 62.862 63.100 0.107 0.000 0.800 314 P CB 1.770 33.506 31.700 0.061 0.000 0.961 315 L N 1.889 123.103 121.223 -0.016 0.000 2.455 315 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 315 L C -0.032 176.757 176.870 -0.134 0.000 0.968 315 L CA -0.755 54.001 54.840 -0.140 0.000 0.827 315 L CB 2.246 44.021 42.059 -0.474 0.000 1.317 315 L HN 0.181 nan 8.230 nan 0.000 0.407 316 K N 3.083 123.422 120.400 -0.102 0.000 2.121 316 K HA 0.288 4.608 4.320 -0.000 0.000 0.235 316 K C -0.262 176.285 176.600 -0.088 0.000 1.200 316 K CA -0.026 56.219 56.287 -0.069 0.000 1.115 316 K CB -0.122 32.355 32.500 -0.040 0.000 1.474 316 K HN 0.762 nan 8.250 nan 0.000 0.295 317 S N 1.142 116.780 115.700 -0.103 0.000 2.707 317 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 317 S C 1.215 175.787 174.600 -0.046 0.000 1.179 317 S CA -0.911 57.229 58.200 -0.100 0.000 0.992 317 S CB 1.698 64.821 63.200 -0.128 0.000 1.030 317 S HN 0.665 nan 8.310 nan 0.000 0.554 318 R N 0.405 120.886 120.500 -0.032 0.000 2.080 318 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 318 R C 2.315 178.621 176.300 0.011 0.000 1.137 318 R CA 1.811 57.911 56.100 -0.000 0.000 0.943 318 R CB -1.341 28.969 30.300 0.018 0.000 0.846 318 R HN 0.837 nan 8.270 nan 0.000 0.431 319 A N 0.842 123.664 122.820 0.004 0.000 1.892 319 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 319 A C 2.430 180.024 177.584 0.015 0.000 1.188 319 A CA 2.190 54.233 52.037 0.009 0.000 0.631 319 A CB -0.931 18.065 19.000 -0.007 0.000 0.822 319 A HN 0.623 nan 8.150 nan 0.000 0.447 320 A N -1.422 121.403 122.820 0.009 0.000 1.898 320 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 320 A C 2.276 179.888 177.584 0.046 0.000 1.181 320 A CA 2.200 54.254 52.037 0.029 0.000 0.620 320 A CB -1.214 17.791 19.000 0.007 0.000 0.819 320 A HN 0.442 nan 8.150 nan 0.000 0.442 321 T N 0.269 114.840 114.554 0.029 0.000 2.833 321 T HA 0.028 4.378 4.350 -0.000 0.000 0.269 321 T C 2.029 176.755 174.700 0.044 0.000 1.054 321 T CA 1.270 63.392 62.100 0.035 0.000 1.135 321 T CB -0.298 68.582 68.868 0.020 0.000 0.869 321 T HN 0.569 nan 8.240 nan 0.000 0.466 322 A N 0.781 123.625 122.820 0.040 0.000 2.119 322 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 322 A C 1.011 178.621 177.584 0.042 0.000 1.153 322 A CA 0.374 52.435 52.037 0.040 0.000 0.692 322 A CB -0.515 18.509 19.000 0.039 0.000 0.799 322 A HN 0.530 nan 8.150 nan 0.000 0.458 323 I N 1.516 122.117 120.570 0.052 0.000 2.322 323 I HA 0.052 4.222 4.170 -0.000 0.000 0.292 323 I C 0.789 176.953 176.117 0.078 0.000 1.060 323 I CA -0.410 60.922 61.300 0.054 0.000 1.309 323 I CB 0.243 38.279 38.000 0.059 0.000 1.415 323 I HN 0.321 nan 8.210 nan 0.000 0.492 368 F N 1.473 121.486 119.950 0.104 0.000 2.236 368 F HA -0.091 4.436 4.527 -0.000 0.000 0.302 368 F C 1.719 177.622 175.800 0.171 0.000 1.073 368 F CA 1.305 59.406 58.000 0.169 0.000 1.336 368 F CB -0.024 39.070 39.000 0.156 0.000 1.040 368 F HN 0.400 nan 8.300 nan 0.000 0.507 369 I N 0.635 121.309 120.570 0.173 0.000 2.208 369 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 369 I C 2.080 178.185 176.117 -0.019 0.000 1.097 369 I CA 1.860 63.199 61.300 0.065 0.000 1.363 369 I CB -0.749 37.292 38.000 0.069 0.000 1.051 369 I HN 0.107 nan 8.210 nan 0.000 0.413 370 D N -0.969 119.438 120.400 0.010 0.000 2.144 370 D HA -0.226 4.414 4.640 -0.000 0.000 0.200 370 D C 1.967 178.267 176.300 0.000 0.000 0.978 370 D CA 1.210 55.213 54.000 0.006 0.000 0.833 370 D CB -0.268 40.550 40.800 0.030 0.000 0.961 370 D HN 0.439 nan 8.370 nan 0.000 0.470 371 Y N 2.193 122.397 120.300 -0.160 0.000 2.114 371 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 371 Y C 2.313 178.061 175.900 -0.253 0.000 1.143 371 Y CA 1.651 59.619 58.100 -0.220 0.000 1.135 371 Y CB -0.664 37.588 38.460 -0.347 0.000 0.980 371 Y HN -0.067 nan 8.280 nan 0.000 0.499 372 A N 0.691 123.126 122.820 -0.642 0.000 1.884 372 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 372 A C 2.390 179.850 177.584 -0.207 0.000 1.197 372 A CA 2.478 54.210 52.037 -0.508 0.000 0.637 372 A CB -1.353 17.504 19.000 -0.239 0.000 0.827 372 A HN 0.599 nan 8.150 nan 0.000 0.450 373 I N -0.906 119.591 120.570 -0.121 0.000 2.179 373 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 373 I C 2.630 178.718 176.117 -0.049 0.000 1.088 373 I CA 1.892 63.164 61.300 -0.047 0.000 1.357 373 I CB -0.349 37.634 38.000 -0.029 0.000 1.051 373 I HN 0.563 nan 8.210 nan 0.000 0.409 374 E N 0.286 120.446 120.200 -0.067 0.000 2.077 374 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 374 E C 2.273 178.831 176.600 -0.071 0.000 0.989 374 E CA 1.428 57.796 56.400 -0.052 0.000 0.800 374 E CB -0.183 29.515 29.700 -0.003 0.000 0.746 374 E HN 0.491 nan 8.360 nan 0.000 0.452 375 Y N 0.800 120.956 120.300 -0.240 0.000 2.145 375 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 375 Y C 2.709 178.611 175.900 0.002 0.000 1.145 375 Y CA 1.981 59.998 58.100 -0.140 0.000 1.148 375 Y CB -0.613 37.568 38.460 -0.464 0.000 0.981 375 Y HN 0.040 nan 8.280 nan 0.000 0.507 376 S N -0.086 115.699 115.700 0.142 0.000 2.359 376 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 376 S C 1.860 176.458 174.600 -0.003 0.000 1.035 376 S CA 1.912 60.181 58.200 0.115 0.000 1.018 376 S CB -0.419 62.845 63.200 0.108 0.000 0.876 376 S HN 0.675 nan 8.310 nan 0.000 0.448 377 E N 0.227 120.398 120.200 -0.048 0.000 2.268 377 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 377 E C 2.080 178.577 176.600 -0.172 0.000 0.995 377 E CA 0.858 57.207 56.400 -0.084 0.000 0.836 377 E CB -0.027 29.633 29.700 -0.066 0.000 0.763 377 E HN 0.514 nan 8.360 nan 0.000 0.491 378 K N -0.275 119.949 120.400 -0.293 0.000 2.166 378 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 378 K C 1.050 177.253 176.600 -0.661 0.000 1.052 378 K CA 0.876 56.840 56.287 -0.538 0.000 0.969 378 K CB 0.229 32.258 32.500 -0.785 0.000 0.761 378 K HN 0.074 nan 8.250 nan 0.000 0.459 379 Y N -0.025 120.096 120.300 -0.299 0.000 2.462 379 Y HA 0.396 4.946 4.550 -0.000 0.000 0.253 379 Y C 0.586 176.416 175.900 -0.116 0.000 1.095 379 Y CA -0.295 57.648 58.100 -0.263 0.000 1.283 379 Y CB 0.320 38.494 38.460 -0.476 0.000 1.138 379 Y HN -0.010 nan 8.280 nan 0.000 0.522 380 A N 1.515 124.358 122.820 0.038 0.000 2.483 380 A HA 0.136 4.456 4.320 -0.000 0.000 0.238 380 A C -1.386 176.206 177.584 0.014 0.000 1.070 380 A CA -0.912 51.151 52.037 0.043 0.000 0.770 380 A CB -0.116 18.907 19.000 0.038 0.000 1.008 380 A HN 0.126 nan 8.150 nan 0.000 0.497 381 P HA -0.092 nan 4.420 nan 0.000 0.216 381 P C -0.101 177.194 177.300 -0.009 0.000 1.150 381 P CA 0.999 64.100 63.100 0.001 0.000 0.843 381 P CB 0.035 31.733 31.700 -0.002 0.000 0.787 382 L N -0.803 120.416 121.223 -0.006 0.000 2.287 382 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 382 L C 1.288 178.149 176.870 -0.015 0.000 1.022 382 L CA 0.144 54.979 54.840 -0.009 0.000 0.814 382 L CB 1.018 43.075 42.059 -0.002 0.000 1.217 382 L HN -0.234 nan 8.230 nan 0.000 0.420 383 R N 1.169 121.654 120.500 -0.025 0.000 2.334 383 R HA 0.101 4.441 4.340 -0.000 0.000 0.216 383 R C 0.329 176.612 176.300 -0.028 0.000 0.905 383 R CA -0.164 55.913 56.100 -0.038 0.000 1.064 383 R CB 0.337 30.601 30.300 -0.061 0.000 1.046 383 R HN 0.719 nan 8.270 nan 0.000 0.508 384 Q N 1.888 121.679 119.800 -0.015 0.000 2.469 384 Q HA -0.064 4.276 4.340 -0.000 0.000 0.279 384 Q C -0.481 175.519 176.000 -0.000 0.000 1.097 384 Q CA 0.409 56.207 55.803 -0.007 0.000 0.951 384 Q CB 0.572 29.310 28.738 0.000 0.000 1.297 384 Q HN -0.107 nan 8.270 nan 0.000 0.465 385 K N 1.684 122.086 120.400 0.003 0.000 2.412 385 K HA 0.060 4.380 4.320 -0.000 0.000 0.281 385 K C -0.537 176.079 176.600 0.027 0.000 1.027 385 K CA -0.452 55.841 56.287 0.010 0.000 0.989 385 K CB 0.358 32.862 32.500 0.007 0.000 0.935 385 K HN 0.571 nan 8.250 nan 0.000 0.475 386 L N 6.572 127.820 121.223 0.042 0.000 2.418 386 L HA 0.182 4.522 4.340 -0.000 0.000 0.274 386 L C -0.909 176.009 176.870 0.080 0.000 1.135 386 L CA 0.392 55.276 54.840 0.073 0.000 0.870 386 L CB 0.269 42.391 42.059 0.104 0.000 1.154 386 L HN 0.530 nan 8.230 nan 0.000 0.462 387 L N 4.014 125.293 121.223 0.093 0.000 2.344 387 L HA 0.374 4.713 4.340 -0.000 0.000 0.272 387 L C 1.514 178.484 176.870 0.166 0.000 1.035 387 L CA -0.409 54.487 54.840 0.093 0.000 0.807 387 L CB 1.533 43.636 42.059 0.073 0.000 1.237 387 L HN 0.722 nan 8.230 nan 0.000 0.442 388 S N 0.448 116.227 115.700 0.131 0.000 2.374 388 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 388 S C 1.786 176.522 174.600 0.227 0.000 1.037 388 S CA 2.317 60.646 58.200 0.214 0.000 1.024 388 S CB -0.170 63.086 63.200 0.093 0.000 0.861 388 S HN 0.933 nan 8.310 nan 0.000 0.456 389 T N -0.840 113.796 114.554 0.137 0.000 3.035 389 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 389 T C 1.240 175.985 174.700 0.074 0.000 1.109 389 T CA 1.158 63.311 62.100 0.089 0.000 1.119 389 T CB -0.456 68.450 68.868 0.064 0.000 0.900 389 T HN 0.290 nan 8.240 nan 0.000 0.503 390 D N 1.449 121.903 120.400 0.090 0.000 2.117 390 D HA 0.006 4.645 4.640 -0.000 0.000 0.197 390 D C 1.865 178.192 176.300 0.045 0.000 0.987 390 D CA 0.698 54.736 54.000 0.064 0.000 0.829 390 D CB -0.255 40.587 40.800 0.071 0.000 0.961 390 D HN 0.353 nan 8.370 nan 0.000 0.460 391 I N 1.062 121.667 120.570 0.058 0.000 2.252 391 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 391 I C 2.540 178.646 176.117 -0.018 0.000 1.102 391 I CA 1.006 62.274 61.300 -0.052 0.000 1.385 391 I CB -0.866 36.958 38.000 -0.293 0.000 1.064 391 I HN -0.014 nan 8.210 nan 0.000 0.414 392 G N -0.135 108.686 108.800 0.034 0.000 2.440 392 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 392 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 392 G C 1.799 176.708 174.900 0.016 0.000 1.154 392 G CA 1.272 46.383 45.100 0.017 0.000 0.767 392 G HN 0.515 nan 8.290 nan 0.000 0.552 393 S N 0.032 115.748 115.700 0.026 0.000 2.428 393 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 393 S C 2.233 176.873 174.600 0.067 0.000 1.014 393 S CA 1.254 59.475 58.200 0.036 0.000 0.957 393 S CB -0.197 63.017 63.200 0.024 0.000 0.784 393 S HN 0.112 nan 8.310 nan 0.000 0.499 394 V N 2.366 122.314 119.914 0.056 0.000 2.453 394 V HA -0.001 4.119 4.120 -0.000 0.000 0.247 394 V C 3.145 179.318 176.094 0.131 0.000 1.048 394 V CA 1.333 63.698 62.300 0.109 0.000 1.049 394 V CB -1.501 30.353 31.823 0.052 0.000 0.672 394 V HN 0.639 nan 8.190 nan 0.000 0.457 395 A N -0.313 122.532 122.820 0.042 0.000 1.892 395 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 395 A C 2.568 180.158 177.584 0.010 0.000 1.188 395 A CA 2.495 54.534 52.037 0.003 0.000 0.631 395 A CB -0.969 18.012 19.000 -0.032 0.000 0.822 395 A HN 0.466 nan 8.150 nan 0.000 0.447 396 S N -1.500 114.219 115.700 0.032 0.000 2.359 396 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 396 S C 1.761 176.396 174.600 0.058 0.000 1.035 396 S CA 1.800 60.019 58.200 0.031 0.000 1.018 396 S CB -0.570 62.655 63.200 0.042 0.000 0.876 396 S HN 0.651 nan 8.310 nan 0.000 0.448 397 F N 2.058 121.995 119.950 -0.023 0.000 2.065 397 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 397 F C 1.831 177.620 175.800 -0.019 0.000 1.112 397 F CA 1.756 59.746 58.000 -0.018 0.000 1.212 397 F CB -0.607 38.383 39.000 -0.016 0.000 0.975 397 F HN 0.209 nan 8.300 nan 0.000 0.476 398 L N -0.153 120.900 121.223 -0.283 0.000 2.141 398 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 398 L C 2.366 179.072 176.870 -0.274 0.000 1.094 398 L CA 0.932 55.543 54.840 -0.382 0.000 0.763 398 L CB -0.602 41.378 42.059 -0.132 0.000 0.908 398 L HN 0.258 nan 8.230 nan 0.000 0.437 399 L N -0.890 120.233 121.223 -0.166 0.000 2.313 399 L HA -0.019 4.320 4.340 -0.000 0.000 0.214 399 L C 1.587 178.385 176.870 -0.119 0.000 1.119 399 L CA -0.019 54.751 54.840 -0.117 0.000 0.809 399 L CB -0.319 41.698 42.059 -0.070 0.000 0.933 399 L HN 0.288 nan 8.230 nan 0.000 0.449 400 S N -0.847 114.762 115.700 -0.152 0.000 2.669 400 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 400 S C 1.142 175.655 174.600 -0.145 0.000 1.225 400 S CA -0.729 57.405 58.200 -0.111 0.000 0.991 400 S CB 1.118 64.281 63.200 -0.062 0.000 0.987 400 S HN 0.094 nan 8.310 nan 0.000 0.552 401 R N 0.464 120.915 120.500 -0.082 0.000 2.328 401 R HA -0.005 4.335 4.340 -0.000 0.000 0.207 401 R C 1.276 177.533 176.300 -0.071 0.000 1.056 401 R CA 0.497 56.554 56.100 -0.071 0.000 1.016 401 R CB -0.328 29.953 30.300 -0.031 0.000 0.872 401 R HN 0.700 nan 8.270 nan 0.000 0.471 402 E N 0.249 120.409 120.200 -0.066 0.000 2.265 402 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 402 E C 1.295 177.856 176.600 -0.065 0.000 0.996 402 E CA 1.245 57.656 56.400 0.019 0.000 0.832 402 E CB 0.070 29.893 29.700 0.206 0.000 0.756 402 E HN 0.272 nan 8.360 nan 0.000 0.491 403 S N 0.249 115.714 115.700 -0.391 0.000 2.575 403 S HA 0.114 4.584 4.470 -0.000 0.000 0.237 403 S C 1.476 175.954 174.600 -0.203 0.000 0.975 403 S CA -0.503 57.425 58.200 -0.453 0.000 0.960 403 S CB 0.011 62.612 63.200 -0.999 0.000 0.822 403 S HN 0.244 nan 8.310 nan 0.000 0.472 404 R N 1.127 121.554 120.500 -0.122 0.000 2.185 404 R HA -0.060 4.280 4.340 -0.000 0.000 0.247 404 R C 1.506 177.780 176.300 -0.043 0.000 1.159 404 R CA 1.625 57.682 56.100 -0.071 0.000 0.988 404 R CB -0.751 29.525 30.300 -0.041 0.000 0.871 404 R HN 0.442 nan 8.270 nan 0.000 0.458 405 A N 1.110 123.916 122.820 -0.024 0.000 2.379 405 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 405 A C 0.482 178.065 177.584 -0.001 0.000 1.272 405 A CA -0.371 51.663 52.037 -0.005 0.000 0.886 405 A CB 0.167 19.174 19.000 0.012 0.000 0.962 405 A HN 0.231 nan 8.150 nan 0.000 0.504 406 I N 0.059 120.616 120.570 -0.021 0.000 2.362 406 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 406 I C -0.121 175.980 176.117 -0.027 0.000 0.994 406 I CA -0.184 61.110 61.300 -0.010 0.000 1.158 406 I CB 1.975 39.974 38.000 -0.001 0.000 1.315 406 I HN 0.040 nan 8.210 nan 0.000 0.451 407 T N 3.285 117.834 114.554 -0.010 0.000 2.932 407 T HA 0.544 4.894 4.350 -0.000 0.000 0.318 407 T C 0.366 175.065 174.700 -0.001 0.000 1.265 407 T CA 0.372 62.464 62.100 -0.013 0.000 1.036 407 T CB 1.565 70.426 68.868 -0.012 0.000 1.209 407 T HN 0.956 nan 8.240 nan 0.000 0.484 408 G N 2.455 111.252 108.800 -0.005 0.000 2.159 408 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.256 408 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.256 408 G C -0.076 174.822 174.900 -0.003 0.000 0.977 408 G CA 0.166 45.266 45.100 -0.001 0.000 0.652 408 G HN 0.710 nan 8.290 nan 0.000 0.531 409 Q N 0.413 120.210 119.800 -0.005 0.000 2.222 409 Q HA 0.576 4.916 4.340 -0.000 0.000 0.252 409 Q C -0.135 175.854 176.000 -0.018 0.000 0.926 409 Q CA -0.073 55.732 55.803 0.002 0.000 0.899 409 Q CB 1.470 30.219 28.738 0.018 0.000 1.250 409 Q HN 0.186 nan 8.270 nan 0.000 0.441 410 T N 3.068 117.612 114.554 -0.017 0.000 2.753 410 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 410 T C 0.116 174.778 174.700 -0.063 0.000 0.981 410 T CA -0.424 61.629 62.100 -0.079 0.000 0.956 410 T CB 0.222 69.036 68.868 -0.090 0.000 0.936 410 T HN 0.240 nan 8.240 nan 0.000 0.463 411 I N 3.898 124.411 120.570 -0.096 0.000 2.339 411 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 411 I C -0.360 175.693 176.117 -0.107 0.000 0.994 411 I CA -1.070 60.219 61.300 -0.018 0.000 1.191 411 I CB 0.880 38.894 38.000 0.023 0.000 1.343 411 I HN 0.605 nan 8.210 nan 0.000 0.458 412 Y N 5.049 125.330 120.300 -0.032 0.000 2.365 412 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 412 Y C 0.431 176.305 175.900 -0.044 0.000 1.016 412 Y CA -0.246 57.823 58.100 -0.052 0.000 1.196 412 Y CB 1.296 39.704 38.460 -0.086 0.000 1.167 412 Y HN 0.229 nan 8.280 nan 0.000 0.509 413 V N 4.207 124.155 119.914 0.057 0.000 2.320 413 V HA 0.234 4.354 4.120 -0.000 0.000 0.268 413 V C -0.616 175.511 176.094 0.055 0.000 1.021 413 V CA -0.596 61.723 62.300 0.031 0.000 0.813 413 V CB 0.774 32.579 31.823 -0.030 0.000 1.054 413 V HN 0.904 nan 8.190 nan 0.000 0.444 414 D N 1.946 122.396 120.400 0.084 0.000 2.755 414 D HA 0.034 4.674 4.640 -0.000 0.000 0.293 414 D C 0.444 176.790 176.300 0.076 0.000 1.642 414 D CA -0.388 53.675 54.000 0.105 0.000 0.825 414 D CB -0.430 40.461 40.800 0.152 0.000 1.303 414 D HN 0.244 nan 8.370 nan 0.000 0.434 415 N N 0.854 119.586 118.700 0.054 0.000 2.713 415 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 415 N C 1.266 176.787 175.510 0.019 0.000 1.117 415 N CA 1.947 55.017 53.050 0.033 0.000 0.770 415 N CB -1.455 37.052 38.487 0.034 0.000 1.137 415 N HN 0.897 nan 8.380 nan 0.000 0.566 416 G N -0.751 108.055 108.800 0.010 0.000 2.157 416 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 416 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 416 G C 0.783 175.658 174.900 -0.042 0.000 0.979 416 G CA 0.406 45.491 45.100 -0.026 0.000 0.650 416 G HN 0.431 nan 8.290 nan 0.000 0.529 417 L N 1.124 122.342 121.223 -0.008 0.000 2.079 417 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 417 L C 2.836 179.674 176.870 -0.054 0.000 1.081 417 L CA 3.014 57.868 54.840 0.024 0.000 0.752 417 L CB -0.543 41.569 42.059 0.089 0.000 0.896 417 L HN 0.692 nan 8.230 nan 0.000 0.433 418 N N 0.955 119.525 118.700 -0.217 0.000 2.334 418 N HA -0.272 4.468 4.740 -0.000 0.000 0.187 418 N C 1.725 177.035 175.510 -0.334 0.000 1.016 418 N CA 1.882 54.629 53.050 -0.505 0.000 0.879 418 N CB -0.809 37.006 38.487 -1.120 0.000 0.965 418 N HN 0.674 nan 8.380 nan 0.000 0.438 419 I N -3.595 116.848 120.570 -0.212 0.000 3.111 419 I HA 0.117 4.287 4.170 -0.000 0.000 0.272 419 I C 0.097 176.194 176.117 -0.033 0.000 1.268 419 I CA 0.021 61.242 61.300 -0.131 0.000 1.467 419 I CB -0.162 37.778 38.000 -0.101 0.000 1.087 419 I HN 0.001 nan 8.210 nan 0.000 0.467 420 M N 0.544 120.152 119.600 0.014 0.000 2.235 420 M HA 0.173 4.653 4.480 -0.000 0.000 0.351 420 M C 0.349 176.756 176.300 0.179 0.000 1.178 420 M CA -0.246 55.108 55.300 0.089 0.000 1.143 420 M CB 0.961 33.620 32.600 0.098 0.000 1.530 420 M HN 0.123 nan 8.290 nan 0.000 0.461 421 F N 2.837 122.787 119.950 0.000 0.000 2.293 421 F HA 0.369 4.896 4.527 -0.000 0.000 0.272 421 F C 0.123 175.923 175.800 0.001 0.000 1.053 421 F CA 0.489 58.490 58.000 0.001 0.000 1.152 421 F CB 0.066 39.064 39.000 -0.003 0.000 1.119 421 F HN 0.379 nan 8.300 nan 0.000 0.564 422 L N 1.594 122.782 121.223 -0.058 0.000 2.325 422 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 422 L C -2.221 174.574 176.870 -0.125 0.000 1.023 422 L CA -2.131 52.566 54.840 -0.239 0.000 0.811 422 L CB 0.829 42.683 42.059 -0.342 0.000 1.249 422 L HN -0.023 nan 8.230 nan 0.000 0.431 423 P HA -0.053 nan 4.420 nan 0.000 0.261 423 P C -0.368 176.897 177.300 -0.060 0.000 1.173 423 P CA -0.043 62.863 63.100 -0.323 0.000 0.760 423 P CB 0.300 31.734 31.700 -0.443 0.000 0.783 424 D N 0.765 121.221 120.400 0.094 0.000 2.400 424 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 424 D C 0.011 176.365 176.300 0.090 0.000 1.184 424 D CA 0.056 54.108 54.000 0.087 0.000 0.853 424 D CB -0.536 40.320 40.800 0.094 0.000 0.944 424 D HN 0.208 nan 8.370 nan 0.000 0.501 425 D N 0.000 120.463 120.400 0.104 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.052 54.000 0.086 0.000 0.868 425 D CB 0.000 40.861 40.800 0.102 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683