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 1zsn_1_B DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP 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 XXXXXXXXXY TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPDDI YRN 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 0.000 176.600 176.600 0.000 0.000 1.382 97 E CA 0.000 56.402 56.400 0.004 0.000 0.976 97 E CB 0.000 29.707 29.700 0.013 0.000 0.812 98 D N 0.324 120.719 120.400 -0.008 0.000 2.264 98 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 98 D C 0.447 176.731 176.300 -0.026 0.000 1.070 98 D CA -0.120 53.872 54.000 -0.013 0.000 0.912 98 D CB 1.622 42.412 40.800 -0.015 0.000 1.193 98 D HN 0.064 nan 8.370 nan 0.000 0.427 99 I N 0.738 121.293 120.570 -0.025 0.000 2.474 99 I HA 0.370 4.540 4.170 -0.000 0.000 0.294 99 I C -0.834 175.268 176.117 -0.024 0.000 1.005 99 I CA -0.922 60.350 61.300 -0.046 0.000 1.113 99 I CB 1.834 39.801 38.000 -0.055 0.000 1.289 99 I HN 0.373 nan 8.210 nan 0.000 0.436 100 C N 6.406 125.687 119.300 -0.032 0.000 2.498 100 C HA 0.558 5.018 4.460 -0.000 0.000 0.316 100 C C -0.726 174.294 174.990 0.050 0.000 1.209 100 C CA -0.789 58.227 59.018 -0.003 0.000 1.518 100 C CB 0.706 28.425 27.740 -0.035 0.000 2.147 100 C HN 0.736 nan 8.230 nan 0.000 0.483 101 F N 6.829 126.708 119.950 -0.119 0.000 2.385 101 F HA 0.675 5.202 4.527 -0.000 0.000 0.360 101 F C -0.328 175.356 175.800 -0.193 0.000 1.122 101 F CA -0.662 57.244 58.000 -0.157 0.000 1.090 101 F CB 0.563 39.429 39.000 -0.223 0.000 1.150 101 F HN 0.511 nan 8.300 nan 0.000 0.472 102 I N 7.033 127.242 120.570 -0.602 0.000 2.291 102 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 102 I C 0.093 175.582 176.117 -1.048 0.000 1.050 102 I CA -0.538 60.381 61.300 -0.635 0.000 1.245 102 I CB 1.196 39.069 38.000 -0.213 0.000 1.405 102 I HN 0.717 nan 8.210 nan 0.000 0.478 103 A N 5.522 127.660 122.820 -1.136 0.000 2.437 103 A HA 0.616 4.936 4.320 -0.000 0.000 0.303 103 A C 0.838 178.168 177.584 -0.423 0.000 1.324 103 A CA 0.149 51.668 52.037 -0.863 0.000 0.983 103 A CB -0.381 18.174 19.000 -0.741 0.000 1.142 103 A HN 1.071 nan 8.150 nan 0.000 0.541 104 G N 2.347 110.970 108.800 -0.295 0.000 2.857 104 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.166 104 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.166 104 G C -0.676 174.076 174.900 -0.246 0.000 1.060 104 G CA -0.428 44.543 45.100 -0.215 0.000 0.976 104 G HN 0.748 nan 8.290 nan 0.000 0.549 105 I N 0.336 120.710 120.570 -0.326 0.000 2.509 105 I HA 0.679 4.849 4.170 -0.000 0.000 0.293 105 I C 1.075 176.953 176.117 -0.399 0.000 1.020 105 I CA -0.442 60.611 61.300 -0.411 0.000 1.088 105 I CB 2.033 39.588 38.000 -0.740 0.000 1.267 105 I HN 0.291 nan 8.210 nan 0.000 0.430 106 G N 3.771 112.438 108.800 -0.222 0.000 2.958 106 G HA2 0.292 4.252 3.960 -0.000 0.000 0.225 106 G HA3 0.292 4.252 3.960 -0.000 0.000 0.225 106 G C -0.293 174.689 174.900 0.137 0.000 1.036 106 G CA 0.242 45.305 45.100 -0.062 0.000 0.880 106 G HN 0.753 nan 8.290 nan 0.000 0.557 107 D N -2.347 118.054 120.400 0.002 0.000 2.992 107 D HA 0.261 4.900 4.640 -0.000 0.000 0.349 107 D C 0.490 176.507 176.300 -0.473 0.000 1.393 107 D CA 0.267 54.180 54.000 -0.145 0.000 0.887 107 D CB -0.033 40.721 40.800 -0.077 0.000 1.447 107 D HN -0.057 nan 8.370 nan 0.000 0.524 108 T N -3.341 110.764 114.554 -0.748 0.000 3.092 108 T HA 0.267 4.616 4.350 -0.000 0.000 0.258 108 T C 0.227 174.629 174.700 -0.497 0.000 1.031 108 T CA -0.293 61.136 62.100 -1.118 0.000 0.925 108 T CB -0.449 67.434 68.868 -1.641 0.000 1.036 108 T HN 0.357 nan 8.240 nan 0.000 0.544 109 N N 1.086 119.618 118.700 -0.280 0.000 2.205 109 N HA 0.194 4.934 4.740 -0.000 0.000 0.201 109 N C 0.975 176.393 175.510 -0.153 0.000 1.128 109 N CA -0.011 52.938 53.050 -0.169 0.000 0.867 109 N CB 0.918 39.326 38.487 -0.131 0.000 0.996 109 N HN 0.554 nan 8.380 nan 0.000 0.503 110 G N -0.592 108.132 108.800 -0.127 0.000 2.537 110 G HA2 0.229 4.189 3.960 -0.000 0.000 0.297 110 G HA3 0.229 4.189 3.960 -0.000 0.000 0.297 110 G C 0.157 174.976 174.900 -0.135 0.000 1.310 110 G CA -0.282 44.737 45.100 -0.134 0.000 1.027 110 G HN -0.009 nan 8.290 nan 0.000 0.505 111 Y N 0.593 120.891 120.300 -0.003 0.000 2.263 111 Y HA 0.029 4.578 4.550 -0.000 0.000 0.292 111 Y C 2.890 178.776 175.900 -0.024 0.000 1.130 111 Y CA 1.195 59.293 58.100 -0.003 0.000 1.179 111 Y CB -0.563 37.888 38.460 -0.015 0.000 0.998 111 Y HN 0.558 nan 8.280 nan 0.000 0.532 112 G N 0.266 109.112 108.800 0.077 0.000 2.681 112 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 112 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 112 G C 1.713 176.597 174.900 -0.025 0.000 1.210 112 G CA 1.079 46.151 45.100 -0.046 0.000 0.783 112 G HN 0.593 nan 8.290 nan 0.000 0.609 113 W N 2.080 123.267 121.300 -0.187 0.000 2.321 113 W HA -0.146 4.514 4.660 -0.000 0.000 0.306 113 W C 2.480 178.970 176.519 -0.047 0.000 1.217 113 W CA 1.830 59.086 57.345 -0.149 0.000 1.257 113 W CB -0.550 28.807 29.460 -0.172 0.000 1.145 113 W HN 0.263 nan 8.180 nan 0.000 0.509 114 G N 1.028 109.890 108.800 0.103 0.000 2.459 114 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 114 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 114 G C 1.539 176.428 174.900 -0.018 0.000 1.183 114 G CA 1.558 46.694 45.100 0.060 0.000 0.776 114 G HN 0.290 nan 8.290 nan 0.000 0.552 115 I N 1.497 122.069 120.570 0.004 0.000 2.127 115 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 115 I C 3.351 179.413 176.117 -0.091 0.000 1.075 115 I CA 1.171 62.453 61.300 -0.030 0.000 1.334 115 I CB -0.311 37.674 38.000 -0.025 0.000 1.040 115 I HN 0.262 nan 8.210 nan 0.000 0.405 116 A N 0.524 123.256 122.820 -0.148 0.000 1.892 116 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 116 A C 2.341 179.778 177.584 -0.246 0.000 1.188 116 A CA 2.318 54.259 52.037 -0.161 0.000 0.631 116 A CB -0.657 18.226 19.000 -0.195 0.000 0.822 116 A HN 0.359 nan 8.150 nan 0.000 0.447 117 K N -0.649 119.527 120.400 -0.374 0.000 1.991 117 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 117 K C 2.025 178.544 176.600 -0.135 0.000 1.049 117 K CA 1.743 57.851 56.287 -0.298 0.000 0.932 117 K CB -0.158 32.177 32.500 -0.275 0.000 0.717 117 K HN 0.429 nan 8.250 nan 0.000 0.441 118 E N 0.677 120.826 120.200 -0.085 0.000 2.153 118 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 118 E C 2.115 178.695 176.600 -0.035 0.000 0.988 118 E CA 0.912 57.290 56.400 -0.036 0.000 0.811 118 E CB -0.119 29.577 29.700 -0.007 0.000 0.746 118 E HN 0.395 nan 8.360 nan 0.000 0.466 119 L N 0.550 121.743 121.223 -0.052 0.000 2.046 119 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 119 L C 2.611 179.451 176.870 -0.050 0.000 1.077 119 L CA 0.862 55.674 54.840 -0.046 0.000 0.747 119 L CB -0.446 41.581 42.059 -0.054 0.000 0.896 119 L HN 0.049 nan 8.230 nan 0.000 0.432 120 S N -0.177 115.481 115.700 -0.070 0.000 2.368 120 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 120 S C 1.939 176.520 174.600 -0.033 0.000 1.044 120 S CA 1.600 59.766 58.200 -0.058 0.000 1.062 120 S CB -0.143 63.015 63.200 -0.071 0.000 0.931 120 S HN 0.312 nan 8.310 nan 0.000 0.440 121 K N 0.488 120.872 120.400 -0.027 0.000 2.032 121 K HA -0.138 4.182 4.320 -0.000 0.000 0.218 121 K C 1.856 178.453 176.600 -0.005 0.000 1.054 121 K CA 1.417 57.698 56.287 -0.010 0.000 0.941 121 K CB -0.234 32.264 32.500 -0.003 0.000 0.720 121 K HN 0.224 nan 8.250 nan 0.000 0.449 122 R N 1.177 121.674 120.500 -0.005 0.000 2.346 122 R HA 0.010 4.350 4.340 -0.000 0.000 0.208 122 R C -0.142 176.154 176.300 -0.007 0.000 1.052 122 R CA 0.138 56.238 56.100 -0.001 0.000 1.116 122 R CB -0.389 29.914 30.300 0.004 0.000 1.003 122 R HN 0.345 nan 8.270 nan 0.000 0.482 123 N N 0.068 118.761 118.700 -0.012 0.000 2.714 123 N HA -0.156 4.583 4.740 -0.000 0.000 0.250 123 N C -0.133 175.364 175.510 -0.022 0.000 1.117 123 N CA 1.276 54.317 53.050 -0.014 0.000 0.719 123 N CB -1.527 36.957 38.487 -0.005 0.000 1.081 123 N HN 0.216 nan 8.380 nan 0.000 0.557 124 V N -0.910 118.985 119.914 -0.030 0.000 2.607 124 V HA 0.361 4.481 4.120 -0.000 0.000 0.289 124 V C 0.617 176.675 176.094 -0.061 0.000 1.053 124 V CA -0.645 61.631 62.300 -0.039 0.000 0.996 124 V CB 1.256 33.057 31.823 -0.036 0.000 0.995 124 V HN 0.088 nan 8.190 nan 0.000 0.476 125 K N 6.262 126.619 120.400 -0.072 0.000 2.276 125 K HA 0.532 4.852 4.320 -0.000 0.000 0.283 125 K C -0.642 175.870 176.600 -0.148 0.000 1.044 125 K CA -0.316 55.904 56.287 -0.110 0.000 0.944 125 K CB 0.913 33.346 32.500 -0.113 0.000 1.012 125 K HN 0.624 nan 8.250 nan 0.000 0.472 126 I N 5.195 125.646 120.570 -0.199 0.000 2.378 126 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 126 I C -0.047 175.868 176.117 -0.336 0.000 0.992 126 I CA -0.637 60.520 61.300 -0.237 0.000 1.154 126 I CB 1.068 38.902 38.000 -0.277 0.000 1.315 126 I HN 0.503 nan 8.210 nan 0.000 0.448 127 I N 5.942 126.409 120.570 -0.172 0.000 2.330 127 I HA 0.301 4.470 4.170 -0.000 0.000 0.289 127 I C -0.551 175.658 176.117 0.154 0.000 1.001 127 I CA -0.556 60.713 61.300 -0.051 0.000 1.193 127 I CB 0.826 38.891 38.000 0.108 0.000 1.345 127 I HN 0.187 nan 8.210 nan 0.000 0.461 128 F N 3.790 123.775 119.950 0.058 0.000 2.427 128 F HA 0.443 4.970 4.527 -0.000 0.000 0.352 128 F C 1.078 176.923 175.800 0.076 0.000 1.100 128 F CA -1.246 56.726 58.000 -0.045 0.000 1.191 128 F CB 1.074 40.036 39.000 -0.064 0.000 1.128 128 F HN 0.399 nan 8.300 nan 0.000 0.533 129 G N 4.969 113.784 108.800 0.025 0.000 2.335 129 G HA2 0.619 4.579 3.960 -0.000 0.000 0.314 129 G HA3 0.619 4.579 3.960 -0.000 0.000 0.314 129 G C -0.771 174.230 174.900 0.169 0.000 1.129 129 G CA -0.470 44.706 45.100 0.126 0.000 0.912 129 G HN 0.549 nan 8.290 nan 0.000 0.443 130 I N 1.755 122.530 120.570 0.342 0.000 2.465 130 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 130 I C -0.709 175.632 176.117 0.373 0.000 1.014 130 I CA -1.023 60.429 61.300 0.254 0.000 1.093 130 I CB 2.420 40.570 38.000 0.249 0.000 1.267 130 I HN 0.435 nan 8.210 nan 0.000 0.431 131 W N 9.256 130.614 121.300 0.096 0.000 2.381 131 W HA 0.239 4.899 4.660 -0.000 0.000 0.321 131 W C -1.957 174.550 176.519 -0.020 0.000 1.407 131 W CA -1.792 55.579 57.345 0.042 0.000 1.274 131 W CB 0.481 29.948 29.460 0.012 0.000 1.310 131 W HN 0.355 nan 8.180 nan 0.000 0.551 132 P HA -0.204 nan 4.420 nan 0.000 0.217 132 P C -1.243 175.686 177.300 -0.618 0.000 1.148 132 P CA 2.311 65.089 63.100 -0.536 0.000 0.828 132 P CB -0.661 30.372 31.700 -1.112 0.000 0.783 133 P HA -0.115 nan 4.420 nan 0.000 0.223 133 P C 1.231 178.366 177.300 -0.275 0.000 1.144 133 P CA 1.178 63.913 63.100 -0.609 0.000 0.783 133 P CB -0.355 30.807 31.700 -0.896 0.000 0.771 134 V N -6.059 113.777 119.914 -0.129 0.000 3.556 134 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 134 V C 1.950 178.122 176.094 0.129 0.000 1.422 134 V CA -0.135 62.188 62.300 0.038 0.000 1.038 134 V CB -1.194 30.700 31.823 0.118 0.000 0.850 134 V HN -0.086 nan 8.190 nan 0.000 0.437 135 Y N 2.805 123.100 120.300 -0.007 0.000 2.040 135 Y HA -0.252 4.298 4.550 -0.000 0.000 0.275 135 Y C 2.478 178.458 175.900 0.134 0.000 1.171 135 Y CA 2.678 60.821 58.100 0.072 0.000 1.123 135 Y CB -0.535 37.931 38.460 0.009 0.000 0.963 135 Y HN 0.323 nan 8.280 nan 0.000 0.493 136 N N 0.496 119.207 118.700 0.018 0.000 2.104 136 N HA -0.217 4.522 4.740 -0.000 0.000 0.190 136 N C 1.986 177.462 175.510 -0.058 0.000 1.024 136 N CA 1.785 54.791 53.050 -0.074 0.000 0.853 136 N CB -0.581 37.918 38.487 0.020 0.000 1.008 136 N HN 0.603 nan 8.380 nan 0.000 0.424 137 I N 0.060 120.635 120.570 0.008 0.000 2.252 137 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 137 I C 2.092 178.244 176.117 0.058 0.000 1.102 137 I CA 1.108 62.421 61.300 0.022 0.000 1.385 137 I CB -0.394 37.627 38.000 0.036 0.000 1.064 137 I HN -0.031 nan 8.210 nan 0.000 0.414 138 F N 0.611 120.561 119.950 0.000 0.000 2.134 138 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 138 F C 2.242 178.078 175.800 0.060 0.000 1.097 138 F CA 1.808 59.872 58.000 0.106 0.000 1.264 138 F CB -0.256 38.817 39.000 0.121 0.000 1.001 138 F HN 0.035 nan 8.300 nan 0.000 0.479 139 M N 0.622 120.244 119.600 0.037 0.000 2.084 139 M HA -0.254 4.226 4.480 -0.000 0.000 0.259 139 M C 2.316 178.580 176.300 -0.061 0.000 1.072 139 M CA 1.928 57.199 55.300 -0.050 0.000 1.107 139 M CB -1.546 30.907 32.600 -0.245 0.000 1.299 139 M HN 0.169 nan 8.290 nan 0.000 0.413 140 K N 0.242 120.581 120.400 -0.100 0.000 2.015 140 K HA -0.235 4.085 4.320 -0.000 0.000 0.216 140 K C 1.800 178.273 176.600 -0.211 0.000 1.052 140 K CA 1.891 58.107 56.287 -0.119 0.000 0.937 140 K CB -0.193 32.249 32.500 -0.097 0.000 0.719 140 K HN 0.262 nan 8.250 nan 0.000 0.446 141 N N -0.008 118.507 118.700 -0.308 0.000 2.096 141 N HA -0.249 4.491 4.740 -0.000 0.000 0.195 141 N C 1.729 176.787 175.510 -0.754 0.000 1.017 141 N CA 1.722 54.427 53.050 -0.574 0.000 0.870 141 N CB -0.573 37.437 38.487 -0.796 0.000 1.024 141 N HN 0.380 nan 8.380 nan 0.000 0.434 142 Y N 1.868 121.694 120.300 -0.789 0.000 2.163 142 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 142 Y C 2.120 177.852 175.900 -0.281 0.000 1.136 142 Y CA 1.565 59.338 58.100 -0.545 0.000 1.147 142 Y CB -0.172 38.115 38.460 -0.288 0.000 0.987 142 Y HN -0.055 nan 8.280 nan 0.000 0.509 143 K N -0.049 120.169 120.400 -0.303 0.000 2.097 143 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 143 K C 1.483 177.912 176.600 -0.285 0.000 1.049 143 K CA 1.378 57.484 56.287 -0.301 0.000 0.933 143 K CB -0.272 32.148 32.500 -0.134 0.000 0.717 143 K HN 0.362 nan 8.250 nan 0.000 0.442 144 N N -0.049 118.485 118.700 -0.276 0.000 2.512 144 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 144 N C 1.078 176.443 175.510 -0.242 0.000 1.073 144 N CA 1.160 54.070 53.050 -0.234 0.000 0.911 144 N CB 0.223 38.574 38.487 -0.226 0.000 0.964 144 N HN 0.432 nan 8.380 nan 0.000 0.447 145 G N 0.711 109.327 108.800 -0.307 0.000 2.143 145 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 145 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 145 G C 1.024 175.794 174.900 -0.216 0.000 0.981 145 G CA 0.403 45.362 45.100 -0.235 0.000 0.665 145 G HN 0.263 nan 8.290 nan 0.000 0.528 146 K N -0.730 119.452 120.400 -0.364 0.000 2.360 146 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 146 K C 1.423 177.953 176.600 -0.117 0.000 1.046 146 K CA 1.226 57.310 56.287 -0.337 0.000 0.940 146 K CB -0.228 31.948 32.500 -0.541 0.000 0.748 146 K HN 0.529 nan 8.250 nan 0.000 0.465 147 F N 0.225 120.111 119.950 -0.106 0.000 2.678 147 F HA 0.129 4.656 4.527 -0.000 0.000 0.305 147 F C 1.263 177.083 175.800 0.033 0.000 1.090 147 F CA -0.891 57.051 58.000 -0.096 0.000 1.272 147 F CB -0.285 38.643 39.000 -0.120 0.000 1.060 147 F HN -0.079 nan 8.300 nan 0.000 0.576 148 D N 0.425 120.925 120.400 0.166 0.000 2.133 148 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 148 D C 2.002 178.386 176.300 0.140 0.000 0.997 148 D CA 1.289 55.370 54.000 0.135 0.000 0.840 148 D CB -0.109 40.716 40.800 0.043 0.000 0.947 148 D HN 0.019 nan 8.370 nan 0.000 0.452 149 N N 0.662 119.427 118.700 0.110 0.000 2.036 149 N HA -0.136 4.604 4.740 -0.000 0.000 0.195 149 N C 1.012 176.611 175.510 0.148 0.000 1.037 149 N CA 1.122 54.232 53.050 0.100 0.000 0.855 149 N CB -0.281 38.246 38.487 0.067 0.000 1.033 149 N HN 0.187 nan 8.380 nan 0.000 0.423 150 D N -0.013 120.491 120.400 0.174 0.000 2.363 150 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 150 D C 1.224 177.852 176.300 0.547 0.000 0.994 150 D CA 0.315 54.462 54.000 0.246 0.000 0.890 150 D CB -0.031 40.743 40.800 -0.043 0.000 0.906 150 D HN 0.387 nan 8.370 nan 0.000 0.530 151 M N 0.005 119.888 119.600 0.472 0.000 2.494 151 M HA 0.174 4.654 4.480 -0.000 0.000 0.232 151 M C 0.280 176.722 176.300 0.236 0.000 1.137 151 M CA 0.047 55.615 55.300 0.447 0.000 1.012 151 M CB 0.733 33.591 32.600 0.430 0.000 1.567 151 M HN -0.189 nan 8.290 nan 0.000 0.486 152 I N 0.608 121.297 120.570 0.198 0.000 2.352 152 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 152 I C 0.923 177.102 176.117 0.103 0.000 1.036 152 I CA -0.165 61.210 61.300 0.125 0.000 1.336 152 I CB 1.123 39.184 38.000 0.103 0.000 1.407 152 I HN 0.168 nan 8.210 nan 0.000 0.497 153 I N 4.226 124.839 120.570 0.071 0.000 2.594 153 I HA 0.013 4.183 4.170 -0.000 0.000 0.237 153 I C 1.087 177.230 176.117 0.044 0.000 1.071 153 I CA 0.997 62.327 61.300 0.050 0.000 1.427 153 I CB 0.069 38.086 38.000 0.029 0.000 1.218 153 I HN 0.696 nan 8.210 nan 0.000 0.444 154 D N -0.728 119.694 120.400 0.038 0.000 3.840 154 D HA 0.117 4.757 4.640 -0.000 0.000 0.136 154 D C -0.766 175.551 176.300 0.029 0.000 1.644 154 D CA -0.356 53.663 54.000 0.032 0.000 1.224 154 D CB 0.143 40.958 40.800 0.026 0.000 2.376 154 D HN -0.289 nan 8.370 nan 0.000 0.385 155 K N 1.687 122.101 120.400 0.024 0.000 2.363 155 K HA 0.230 4.550 4.320 -0.000 0.000 0.289 155 K C -0.604 176.009 176.600 0.022 0.000 1.063 155 K CA 0.530 56.830 56.287 0.021 0.000 0.967 155 K CB 0.239 32.749 32.500 0.017 0.000 0.987 155 K HN 0.230 nan 8.250 nan 0.000 0.473 156 D N 1.114 121.528 120.400 0.024 0.000 3.041 156 D HA -0.215 4.425 4.640 -0.000 0.000 0.214 156 D C -0.455 175.862 176.300 0.029 0.000 1.153 156 D CA 1.290 55.305 54.000 0.025 0.000 0.972 156 D CB -0.178 40.634 40.800 0.020 0.000 1.126 156 D HN 0.327 nan 8.370 nan 0.000 0.400 157 K N 0.819 121.238 120.400 0.031 0.000 2.250 157 K HA 0.255 4.574 4.320 -0.000 0.000 0.285 157 K C 0.584 177.212 176.600 0.046 0.000 1.097 157 K CA -0.124 56.183 56.287 0.033 0.000 0.913 157 K CB 1.247 33.763 32.500 0.027 0.000 1.179 157 K HN 0.080 nan 8.250 nan 0.000 0.462 158 K N 2.027 122.457 120.400 0.050 0.000 2.646 158 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 158 K C 0.483 177.119 176.600 0.060 0.000 1.026 158 K CA -0.219 56.111 56.287 0.071 0.000 1.043 158 K CB 0.597 33.141 32.500 0.073 0.000 1.383 158 K HN 0.371 nan 8.250 nan 0.000 0.513 159 M N -0.036 119.612 119.600 0.081 0.000 2.792 159 M HA 0.304 4.784 4.480 -0.000 0.000 0.294 159 M C -0.623 175.701 176.300 0.040 0.000 1.215 159 M CA -0.424 54.899 55.300 0.039 0.000 0.883 159 M CB 1.502 34.116 32.600 0.022 0.000 1.620 159 M HN 0.552 nan 8.290 nan 0.000 0.511 160 N N 0.659 119.353 118.700 -0.011 0.000 2.752 160 N HA 0.371 5.110 4.740 -0.000 0.000 0.260 160 N C -1.663 173.793 175.510 -0.090 0.000 1.562 160 N CA -0.175 52.863 53.050 -0.019 0.000 0.788 160 N CB 0.411 38.882 38.487 -0.026 0.000 1.192 160 N HN 0.475 nan 8.380 nan 0.000 0.503 161 I N 2.523 123.036 120.570 -0.094 0.000 2.494 161 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 161 I C 1.543 177.548 176.117 -0.188 0.000 1.106 161 I CA -0.098 61.029 61.300 -0.288 0.000 1.369 161 I CB 0.791 38.574 38.000 -0.361 0.000 1.410 161 I HN 0.504 nan 8.210 nan 0.000 0.523 162 L N 4.576 125.660 121.223 -0.231 0.000 2.017 162 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 162 L C 0.449 177.290 176.870 -0.048 0.000 1.073 162 L CA 1.722 56.476 54.840 -0.144 0.000 0.745 162 L CB 0.155 42.034 42.059 -0.300 0.000 0.894 162 L HN 0.715 nan 8.230 nan 0.000 0.432 163 D N -1.808 118.532 120.400 -0.101 0.000 2.706 163 D HA 0.341 4.981 4.640 -0.000 0.000 0.225 163 D C -1.271 175.053 176.300 0.041 0.000 1.241 163 D CA -0.351 53.681 54.000 0.054 0.000 0.784 163 D CB 1.643 42.562 40.800 0.198 0.000 1.521 163 D HN -0.119 nan 8.370 nan 0.000 0.461 164 M N 2.705 122.409 119.600 0.174 0.000 2.142 164 M HA 0.457 4.936 4.480 -0.000 0.000 0.299 164 M C -1.072 175.488 176.300 0.433 0.000 0.960 164 M CA -0.486 54.995 55.300 0.303 0.000 0.920 164 M CB 1.742 34.530 32.600 0.313 0.000 1.541 164 M HN 0.146 nan 8.290 nan 0.000 0.429 165 L N 5.348 126.823 121.223 0.420 0.000 2.365 165 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 165 L C -2.223 174.794 176.870 0.245 0.000 1.000 165 L CA -2.061 52.969 54.840 0.316 0.000 0.819 165 L CB 2.186 44.418 42.059 0.289 0.000 1.284 165 L HN 0.354 nan 8.230 nan 0.000 0.418 166 P HA 0.132 nan 4.420 nan 0.000 0.269 166 P C -1.107 176.385 177.300 0.320 0.000 1.209 166 P CA 0.163 63.162 63.100 -0.169 0.000 0.776 166 P CB 0.757 32.160 31.700 -0.496 0.000 0.876 167 F N 1.529 121.623 119.950 0.241 0.000 2.656 167 F HA 0.312 4.839 4.527 -0.000 0.000 0.326 167 F C -2.340 173.721 175.800 0.435 0.000 1.109 167 F CA -0.692 57.530 58.000 0.370 0.000 1.086 167 F CB 1.525 40.755 39.000 0.384 0.000 1.324 167 F HN 0.118 nan 8.300 nan 0.000 0.511 168 D N 4.734 124.994 120.400 -0.232 0.000 2.505 168 D HA 0.504 5.144 4.640 -0.000 0.000 0.250 168 D C 0.210 176.161 176.300 -0.583 0.000 1.164 168 D CA 0.049 53.958 54.000 -0.151 0.000 0.870 168 D CB 2.169 43.302 40.800 0.556 0.000 1.160 168 D HN 0.767 nan 8.370 nan 0.000 0.549 169 A N 2.643 125.005 122.820 -0.764 0.000 2.239 169 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 169 A C 1.700 179.135 177.584 -0.248 0.000 1.171 169 A CA 0.557 52.322 52.037 -0.453 0.000 0.768 169 A CB -0.031 18.847 19.000 -0.204 0.000 0.790 169 A HN 0.463 nan 8.150 nan 0.000 0.478 170 S N -0.421 115.025 115.700 -0.422 0.000 2.406 170 S HA 0.149 4.619 4.470 -0.000 0.000 0.224 170 S C 0.014 174.331 174.600 -0.471 0.000 1.030 170 S CA 0.304 58.178 58.200 -0.543 0.000 0.958 170 S CB -0.200 62.432 63.200 -0.947 0.000 0.811 170 S HN 0.489 nan 8.310 nan 0.000 0.489 171 F N 2.605 122.562 119.950 0.012 0.000 2.405 171 F HA 0.420 4.946 4.527 -0.000 0.000 0.355 171 F C 1.002 176.803 175.800 0.001 0.000 1.121 171 F CA -1.778 56.218 58.000 -0.007 0.000 1.112 171 F CB 0.607 39.569 39.000 -0.064 0.000 1.126 171 F HN -0.081 nan 8.300 nan 0.000 0.481 172 D N 0.598 121.128 120.400 0.216 0.000 2.106 172 D HA -0.035 4.604 4.640 -0.000 0.000 0.203 172 D C 1.101 177.388 176.300 -0.021 0.000 0.977 172 D CA 1.514 55.622 54.000 0.180 0.000 0.844 172 D CB 0.051 41.047 40.800 0.327 0.000 1.002 172 D HN 0.564 nan 8.370 nan 0.000 0.461 173 T N -2.975 111.584 114.554 0.008 0.000 2.910 173 T HA 0.630 4.980 4.350 -0.000 0.000 0.287 173 T C 1.040 175.687 174.700 -0.088 0.000 1.050 173 T CA -0.290 61.756 62.100 -0.090 0.000 1.011 173 T CB 2.081 70.932 68.868 -0.029 0.000 1.195 173 T HN -0.047 nan 8.240 nan 0.000 0.540 174 A N 0.569 123.307 122.820 -0.136 0.000 2.070 174 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 174 A C 2.111 179.609 177.584 -0.143 0.000 1.159 174 A CA 1.393 53.321 52.037 -0.182 0.000 0.656 174 A CB -1.158 17.742 19.000 -0.167 0.000 0.800 174 A HN 0.921 nan 8.150 nan 0.000 0.453 175 N N -0.280 118.373 118.700 -0.079 0.000 2.573 175 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 175 N C 0.383 175.864 175.510 -0.049 0.000 1.107 175 N CA 1.002 54.019 53.050 -0.056 0.000 0.918 175 N CB -0.062 38.413 38.487 -0.021 0.000 0.966 175 N HN 0.466 nan 8.380 nan 0.000 0.448 176 D N 0.682 121.054 120.400 -0.046 0.000 2.202 176 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 176 D C 0.740 176.971 176.300 -0.115 0.000 0.967 176 D CA 0.102 54.112 54.000 0.017 0.000 0.871 176 D CB 0.111 41.016 40.800 0.175 0.000 1.020 176 D HN 0.251 nan 8.370 nan 0.000 0.474 177 I N 3.561 123.867 120.570 -0.441 0.000 3.148 177 I HA -0.186 3.984 4.170 -0.000 0.000 0.317 177 I C 0.269 176.157 176.117 -0.382 0.000 1.237 177 I CA 0.064 60.856 61.300 -0.847 0.000 1.423 177 I CB -0.480 37.057 38.000 -0.770 0.000 1.352 177 I HN 0.044 nan 8.210 nan 0.000 0.526 178 D N 3.921 124.154 120.400 -0.278 0.000 2.360 178 D HA 0.052 4.692 4.640 -0.000 0.000 0.242 178 D C 0.898 177.117 176.300 -0.135 0.000 1.184 178 D CA -0.705 53.220 54.000 -0.125 0.000 0.930 178 D CB 0.875 41.656 40.800 -0.032 0.000 1.161 178 D HN 0.623 nan 8.370 nan 0.000 0.447 179 E N -0.233 119.919 120.200 -0.081 0.000 2.058 179 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 179 E C 1.669 178.232 176.600 -0.061 0.000 0.997 179 E CA 1.168 57.529 56.400 -0.065 0.000 0.801 179 E CB 0.059 29.735 29.700 -0.040 0.000 0.746 179 E HN 0.702 nan 8.360 nan 0.000 0.450 180 E N -0.627 119.543 120.200 -0.051 0.000 2.085 180 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 180 E C 1.826 178.383 176.600 -0.071 0.000 0.994 180 E CA 1.869 58.244 56.400 -0.042 0.000 0.801 180 E CB 0.070 29.756 29.700 -0.022 0.000 0.743 180 E HN 0.277 nan 8.360 nan 0.000 0.453 181 T N 0.567 115.041 114.554 -0.132 0.000 2.770 181 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 181 T C 1.801 176.379 174.700 -0.203 0.000 1.039 181 T CA 1.053 62.989 62.100 -0.272 0.000 1.142 181 T CB -0.202 68.416 68.868 -0.415 0.000 0.868 181 T HN 0.114 nan 8.240 nan 0.000 0.435 182 K N 0.933 121.241 120.400 -0.154 0.000 2.173 182 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 182 K C 1.467 178.065 176.600 -0.004 0.000 1.046 182 K CA 1.296 57.551 56.287 -0.053 0.000 0.929 182 K CB -0.029 32.428 32.500 -0.071 0.000 0.720 182 K HN 0.200 nan 8.250 nan 0.000 0.453 183 N N 0.139 118.828 118.700 -0.019 0.000 2.254 183 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 183 N C -0.064 175.460 175.510 0.024 0.000 1.107 183 N CA 0.009 53.061 53.050 0.004 0.000 0.869 183 N CB -0.115 38.369 38.487 -0.005 0.000 0.983 183 N HN 0.153 nan 8.380 nan 0.000 0.487 184 N N 1.491 120.212 118.700 0.036 0.000 2.345 184 N HA -0.118 4.622 4.740 -0.000 0.000 0.243 184 N C 1.339 176.897 175.510 0.081 0.000 1.246 184 N CA 0.115 53.211 53.050 0.078 0.000 0.863 184 N CB 0.816 39.402 38.487 0.165 0.000 1.096 184 N HN -0.106 nan 8.380 nan 0.000 0.446 185 K N 2.270 122.701 120.400 0.051 0.000 2.074 185 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 185 K C 1.303 177.907 176.600 0.007 0.000 1.048 185 K CA 1.689 57.990 56.287 0.023 0.000 0.926 185 K CB 0.051 32.557 32.500 0.010 0.000 0.713 185 K HN 0.484 nan 8.250 nan 0.000 0.444 186 R N -0.785 119.715 120.500 0.001 0.000 2.093 186 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 186 R C 2.254 178.437 176.300 -0.194 0.000 1.101 186 R CA 1.478 57.507 56.100 -0.118 0.000 0.979 186 R CB -0.768 29.391 30.300 -0.235 0.000 0.877 186 R HN 0.395 nan 8.270 nan 0.000 0.441 187 Y N 0.569 120.778 120.300 -0.151 0.000 2.490 187 Y HA 0.093 4.643 4.550 -0.000 0.000 0.285 187 Y C 1.999 177.793 175.900 -0.177 0.000 1.117 187 Y CA 0.086 58.039 58.100 -0.245 0.000 1.262 187 Y CB -0.528 37.800 38.460 -0.221 0.000 1.043 187 Y HN 0.173 nan 8.280 nan 0.000 0.553 188 N N 0.598 119.335 118.700 0.062 0.000 2.217 188 N HA -0.312 4.428 4.740 -0.000 0.000 0.195 188 N C 1.377 176.904 175.510 0.028 0.000 0.950 188 N CA 2.766 55.840 53.050 0.039 0.000 0.910 188 N CB -0.101 38.401 38.487 0.025 0.000 1.073 188 N HN 0.289 nan 8.380 nan 0.000 0.663 189 M N -0.903 118.701 119.600 0.007 0.000 2.308 189 M HA 0.344 4.824 4.480 -0.000 0.000 0.269 189 M C -0.383 175.925 176.300 0.013 0.000 1.040 189 M CA 0.412 55.724 55.300 0.018 0.000 1.024 189 M CB -0.301 32.312 32.600 0.022 0.000 1.465 189 M HN -0.106 nan 8.290 nan 0.000 0.517 190 L N 2.071 123.267 121.223 -0.046 0.000 2.397 190 L HA 0.355 4.694 4.340 -0.000 0.000 0.271 190 L C 0.068 176.981 176.870 0.072 0.000 1.148 190 L CA -0.036 54.756 54.840 -0.081 0.000 0.825 190 L CB 0.452 42.331 42.059 -0.300 0.000 1.117 190 L HN 0.339 nan 8.230 nan 0.000 0.456 191 Q N 1.185 121.081 119.800 0.161 0.000 2.572 191 Q HA 0.368 4.708 4.340 -0.000 0.000 0.284 191 Q C -0.486 175.712 176.000 0.330 0.000 1.091 191 Q CA -1.082 54.881 55.803 0.267 0.000 0.840 191 Q CB 0.946 29.757 28.738 0.122 0.000 1.433 191 Q HN 0.478 nan 8.270 nan 0.000 0.471 192 N N 0.698 119.494 118.700 0.160 0.000 2.678 192 N HA -0.225 4.515 4.740 -0.000 0.000 0.268 192 N C -0.622 174.990 175.510 0.169 0.000 1.010 192 N CA 1.192 54.284 53.050 0.070 0.000 0.784 192 N CB -0.938 37.580 38.487 0.050 0.000 0.905 192 N HN 0.673 nan 8.380 nan 0.000 0.552 193 Y N -2.515 117.846 120.300 0.102 0.000 2.471 193 Y HA 0.201 4.751 4.550 -0.000 0.000 0.249 193 Y C 1.355 177.387 175.900 0.220 0.000 1.116 193 Y CA -0.088 58.121 58.100 0.183 0.000 1.240 193 Y CB -0.333 38.220 38.460 0.154 0.000 1.251 193 Y HN 0.110 nan 8.280 nan 0.000 0.527 194 T N -1.131 113.332 114.554 -0.151 0.000 2.701 194 T HA 0.160 4.510 4.350 -0.000 0.000 0.303 194 T C 1.234 176.007 174.700 0.123 0.000 1.030 194 T CA 0.012 62.101 62.100 -0.019 0.000 1.010 194 T CB 0.825 69.620 68.868 -0.122 0.000 1.007 194 T HN 0.273 nan 8.240 nan 0.000 0.532 195 I N 0.220 120.863 120.570 0.122 0.000 2.233 195 I HA -0.050 4.120 4.170 -0.000 0.000 0.243 195 I C 2.969 179.043 176.117 -0.071 0.000 1.093 195 I CA 1.536 62.992 61.300 0.259 0.000 1.380 195 I CB -0.479 37.708 38.000 0.311 0.000 1.067 195 I HN 0.876 nan 8.210 nan 0.000 0.413 196 E N 1.053 120.949 120.200 -0.507 0.000 2.085 196 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 196 E C 1.580 177.994 176.600 -0.310 0.000 0.994 196 E CA 1.777 57.734 56.400 -0.739 0.000 0.801 196 E CB 0.059 29.258 29.700 -0.837 0.000 0.743 196 E HN 0.433 nan 8.360 nan 0.000 0.453 197 D N 0.008 120.296 120.400 -0.185 0.000 2.144 197 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 197 D C 2.152 178.412 176.300 -0.067 0.000 0.978 197 D CA 1.570 55.505 54.000 -0.108 0.000 0.833 197 D CB -0.239 40.508 40.800 -0.089 0.000 0.961 197 D HN 0.300 nan 8.370 nan 0.000 0.470 198 V N -0.080 119.830 119.914 -0.006 0.000 2.427 198 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 198 V C 2.466 178.437 176.094 -0.206 0.000 1.051 198 V CA 1.488 63.779 62.300 -0.015 0.000 1.048 198 V CB -1.241 30.643 31.823 0.102 0.000 0.666 198 V HN 0.113 nan 8.190 nan 0.000 0.456 199 A N 1.715 124.286 122.820 -0.415 0.000 1.873 199 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 199 A C 2.051 179.447 177.584 -0.314 0.000 1.193 199 A CA 2.748 54.329 52.037 -0.761 0.000 0.629 199 A CB -1.241 17.286 19.000 -0.788 0.000 0.826 199 A HN 0.703 nan 8.150 nan 0.000 0.447 200 N N -0.282 118.309 118.700 -0.181 0.000 2.043 200 N HA -0.121 4.619 4.740 -0.000 0.000 0.193 200 N C 1.764 177.240 175.510 -0.057 0.000 1.037 200 N CA 1.360 54.362 53.050 -0.079 0.000 0.851 200 N CB -0.315 38.126 38.487 -0.076 0.000 1.027 200 N HN 0.459 nan 8.380 nan 0.000 0.422 201 L N 0.979 122.168 121.223 -0.057 0.000 1.978 201 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 201 L C 2.051 178.927 176.870 0.009 0.000 1.075 201 L CA 1.459 56.285 54.840 -0.024 0.000 0.767 201 L CB -0.353 41.711 42.059 0.007 0.000 0.890 201 L HN 0.253 nan 8.230 nan 0.000 0.434 202 I N -1.131 119.454 120.570 0.026 0.000 2.118 202 I HA -0.408 3.761 4.170 -0.000 0.000 0.241 202 I C 2.586 178.818 176.117 0.192 0.000 1.070 202 I CA 1.643 63.032 61.300 0.149 0.000 1.327 202 I CB -0.580 37.445 38.000 0.042 0.000 1.034 202 I HN 0.405 nan 8.210 nan 0.000 0.405 203 H N 0.917 119.968 119.070 -0.031 0.000 2.426 203 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 203 H C 2.144 177.454 175.328 -0.031 0.000 1.107 203 H CA 1.854 57.885 56.048 -0.028 0.000 1.298 203 H CB -0.075 29.641 29.762 -0.077 0.000 1.377 203 H HN 0.420 nan 8.280 nan 0.000 0.519 204 Q N -0.072 119.691 119.800 -0.061 0.000 2.008 204 Q HA -0.050 4.289 4.340 -0.000 0.000 0.196 204 Q C 2.370 178.271 176.000 -0.164 0.000 0.973 204 Q CA 1.197 56.904 55.803 -0.160 0.000 0.826 204 Q CB 0.128 28.781 28.738 -0.142 0.000 0.894 204 Q HN 0.351 nan 8.270 nan 0.000 0.439 205 K N -0.601 119.653 120.400 -0.243 0.000 2.147 205 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 205 K C 0.633 176.838 176.600 -0.659 0.000 1.049 205 K CA 1.296 57.225 56.287 -0.597 0.000 0.936 205 K CB 0.227 32.097 32.500 -1.049 0.000 0.722 205 K HN 0.263 nan 8.250 nan 0.000 0.446 206 Y N -1.472 118.850 120.300 0.037 0.000 2.666 206 Y HA 0.251 4.801 4.550 -0.000 0.000 0.260 206 Y C 0.837 176.784 175.900 0.077 0.000 1.089 206 Y CA -0.199 57.929 58.100 0.047 0.000 1.246 206 Y CB 0.886 39.370 38.460 0.039 0.000 1.353 206 Y HN 0.129 nan 8.280 nan 0.000 0.558 207 G N 1.464 110.419 108.800 0.259 0.000 2.569 207 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.259 207 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.259 207 G C -0.217 174.797 174.900 0.189 0.000 1.263 207 G CA -0.506 44.794 45.100 0.334 0.000 0.928 207 G HN 0.112 nan 8.290 nan 0.000 0.572 208 K N 0.518 120.939 120.400 0.034 0.000 2.258 208 K HA 0.505 4.824 4.320 -0.000 0.000 0.264 208 K C 0.769 177.373 176.600 0.007 0.000 1.007 208 K CA 0.610 56.851 56.287 -0.076 0.000 0.941 208 K CB 0.868 33.314 32.500 -0.090 0.000 0.966 208 K HN 0.726 nan 8.250 nan 0.000 0.480 209 I N -1.264 119.309 120.570 0.005 0.000 3.206 209 I HA 0.407 4.577 4.170 -0.000 0.000 0.313 209 I C 0.016 176.149 176.117 0.027 0.000 1.103 209 I CA -0.914 60.406 61.300 0.034 0.000 0.985 209 I CB 1.998 40.042 38.000 0.072 0.000 1.240 209 I HN 0.510 nan 8.210 nan 0.000 0.464 210 N N 1.493 120.207 118.700 0.023 0.000 2.142 210 N HA 0.344 5.083 4.740 -0.000 0.000 0.233 210 N C -0.966 174.544 175.510 0.000 0.000 1.335 210 N CA -0.241 52.815 53.050 0.010 0.000 0.837 210 N CB 0.625 39.112 38.487 -0.000 0.000 1.238 210 N HN 0.732 nan 8.380 nan 0.000 0.501 211 M N 1.037 120.642 119.600 0.009 0.000 2.277 211 M HA 0.369 4.849 4.480 -0.000 0.000 0.282 211 M C -2.050 174.244 176.300 -0.011 0.000 1.074 211 M CA -0.705 54.587 55.300 -0.014 0.000 0.954 211 M CB 2.974 35.558 32.600 -0.026 0.000 1.672 211 M HN 0.034 nan 8.290 nan 0.000 0.471 212 L N 4.120 125.317 121.223 -0.043 0.000 2.381 212 L HA 0.801 5.141 4.340 -0.000 0.000 0.274 212 L C -1.684 175.115 176.870 -0.118 0.000 0.988 212 L CA -0.514 54.273 54.840 -0.089 0.000 0.824 212 L CB 2.041 44.040 42.059 -0.099 0.000 1.263 212 L HN 0.520 nan 8.230 nan 0.000 0.410 213 V N 4.724 124.527 119.914 -0.185 0.000 2.444 213 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 213 V C -0.698 175.274 176.094 -0.203 0.000 1.022 213 V CA -0.578 61.622 62.300 -0.167 0.000 0.850 213 V CB 1.325 33.046 31.823 -0.169 0.000 0.992 213 V HN 0.735 nan 8.190 nan 0.000 0.426 214 H N 4.596 123.551 119.070 -0.192 0.000 2.724 214 H HA 0.337 4.893 4.556 -0.000 0.000 0.278 214 H C 0.086 175.336 175.328 -0.131 0.000 1.159 214 H CA -0.065 55.886 56.048 -0.162 0.000 1.254 214 H CB 1.211 30.904 29.762 -0.115 0.000 1.412 214 H HN 0.636 nan 8.280 nan 0.000 0.488 215 S N 6.085 121.613 115.700 -0.287 0.000 2.256 215 S HA 0.353 4.823 4.470 -0.000 0.000 0.210 215 S C -0.305 174.155 174.600 -0.233 0.000 1.329 215 S CA -0.812 57.286 58.200 -0.170 0.000 1.267 215 S CB -0.657 62.484 63.200 -0.099 0.000 1.086 215 S HN 0.492 nan 8.310 nan 0.000 0.468 216 L N -2.243 118.754 121.223 -0.376 0.000 2.415 216 L HA 1.112 5.451 4.340 -0.000 0.000 0.256 216 L C -0.826 175.956 176.870 -0.147 0.000 1.010 216 L CA -1.145 53.510 54.840 -0.309 0.000 0.826 216 L CB 1.423 43.240 42.059 -0.404 0.000 1.405 216 L HN 0.266 nan 8.230 nan 0.000 0.410 217 A N 1.336 124.065 122.820 -0.152 0.000 2.605 217 A HA 0.816 5.136 4.320 -0.000 0.000 0.294 217 A C -1.679 175.787 177.584 -0.197 0.000 1.062 217 A CA -0.487 51.486 52.037 -0.107 0.000 0.682 217 A CB 1.597 20.570 19.000 -0.045 0.000 1.278 217 A HN 0.936 nan 8.150 nan 0.000 0.410 218 N N -0.846 117.739 118.700 -0.191 0.000 2.446 218 N HA 0.662 5.402 4.740 -0.000 0.000 0.272 218 N C -1.293 174.125 175.510 -0.153 0.000 1.127 218 N CA -0.018 52.908 53.050 -0.206 0.000 0.896 218 N CB 2.095 40.393 38.487 -0.314 0.000 1.658 218 N HN 1.376 nan 8.380 nan 0.000 0.483 219 A N 2.035 124.779 122.820 -0.126 0.000 2.485 219 A HA 0.294 4.614 4.320 -0.000 0.000 0.285 219 A C 0.170 177.708 177.584 -0.076 0.000 1.045 219 A CA -0.560 51.408 52.037 -0.115 0.000 0.792 219 A CB 1.301 20.202 19.000 -0.165 0.000 1.307 219 A HN 0.749 nan 8.150 nan 0.000 0.406 220 K N 1.030 121.404 120.400 -0.043 0.000 2.002 220 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 220 K C 0.518 177.103 176.600 -0.025 0.000 1.048 220 K CA 1.917 58.195 56.287 -0.014 0.000 0.930 220 K CB 0.074 32.578 32.500 0.007 0.000 0.714 220 K HN 0.806 nan 8.250 nan 0.000 0.438 221 E N 1.107 121.288 120.200 -0.031 0.000 2.303 221 E HA -0.028 4.322 4.350 -0.000 0.000 0.211 221 E C 1.016 177.576 176.600 -0.067 0.000 1.223 221 E CA -0.268 56.112 56.400 -0.033 0.000 1.344 221 E CB 0.444 30.137 29.700 -0.011 0.000 1.299 221 E HN 0.065 nan 8.360 nan 0.000 0.441 222 V N 1.400 121.255 119.914 -0.099 0.000 2.380 222 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 222 V C 1.920 177.923 176.094 -0.152 0.000 1.063 222 V CA 2.173 64.378 62.300 -0.159 0.000 1.055 222 V CB -0.110 31.600 31.823 -0.188 0.000 0.657 222 V HN 0.459 nan 8.190 nan 0.000 0.455 223 Q N -0.217 119.518 119.800 -0.108 0.000 2.369 223 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 223 Q C 0.856 176.809 176.000 -0.078 0.000 0.963 223 Q CA 0.559 56.300 55.803 -0.103 0.000 0.894 223 Q CB -0.176 28.527 28.738 -0.058 0.000 0.965 223 Q HN 0.516 nan 8.270 nan 0.000 0.475 224 K N 3.101 123.467 120.400 -0.058 0.000 2.322 224 K HA 0.020 4.340 4.320 -0.000 0.000 0.283 224 K C -0.448 176.128 176.600 -0.041 0.000 1.042 224 K CA -0.420 55.845 56.287 -0.036 0.000 0.958 224 K CB 0.580 33.069 32.500 -0.018 0.000 0.984 224 K HN 0.123 nan 8.250 nan 0.000 0.473 225 D N 2.855 123.240 120.400 -0.025 0.000 2.399 225 D HA -0.100 4.539 4.640 -0.000 0.000 0.241 225 D C 1.113 177.416 176.300 0.004 0.000 1.133 225 D CA -0.119 53.874 54.000 -0.013 0.000 0.890 225 D CB 0.721 41.522 40.800 0.002 0.000 1.201 225 D HN 0.362 nan 8.370 nan 0.000 0.432 226 L N 1.147 122.382 121.223 0.019 0.000 1.978 226 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 226 L C 2.451 179.336 176.870 0.025 0.000 1.075 226 L CA 1.424 56.290 54.840 0.043 0.000 0.767 226 L CB -0.391 41.706 42.059 0.063 0.000 0.890 226 L HN 0.576 nan 8.230 nan 0.000 0.434 227 L N -0.145 121.086 121.223 0.013 0.000 2.103 227 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 227 L C 0.927 177.793 176.870 -0.006 0.000 1.080 227 L CA 2.003 56.842 54.840 -0.001 0.000 0.764 227 L CB -0.379 41.681 42.059 0.002 0.000 0.890 227 L HN 0.490 nan 8.230 nan 0.000 0.435 228 N N -1.227 117.473 118.700 0.000 0.000 2.320 228 N HA 0.057 4.797 4.740 -0.000 0.000 0.237 228 N C -0.631 174.880 175.510 0.002 0.000 1.129 228 N CA -0.112 52.937 53.050 -0.001 0.000 0.854 228 N CB 0.598 39.085 38.487 0.000 0.000 1.083 228 N HN 0.061 nan 8.380 nan 0.000 0.504 229 T N 0.248 114.807 114.554 0.008 0.000 2.799 229 T HA 0.262 4.612 4.350 -0.000 0.000 0.286 229 T C 0.540 175.249 174.700 0.016 0.000 0.973 229 T CA -0.739 61.376 62.100 0.025 0.000 1.035 229 T CB 1.086 69.997 68.868 0.072 0.000 0.932 229 T HN 0.235 nan 8.240 nan 0.000 0.469 230 S N 3.017 118.730 115.700 0.022 0.000 2.593 230 S HA 0.181 4.651 4.470 -0.000 0.000 0.269 230 S C 1.466 176.083 174.600 0.028 0.000 1.334 230 S CA -0.674 57.533 58.200 0.013 0.000 1.015 230 S CB 0.811 64.020 63.200 0.016 0.000 0.912 230 S HN 0.797 nan 8.310 nan 0.000 0.541 231 R N 1.593 122.092 120.500 -0.000 0.000 2.083 231 R HA -0.145 4.194 4.340 -0.000 0.000 0.237 231 R C 2.307 178.647 176.300 0.066 0.000 1.137 231 R CA 1.858 57.962 56.100 0.006 0.000 0.951 231 R CB -0.387 29.900 30.300 -0.021 0.000 0.851 231 R HN 0.854 nan 8.270 nan 0.000 0.434 232 K N -0.357 120.068 120.400 0.042 0.000 2.211 232 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 232 K C 1.738 178.367 176.600 0.048 0.000 1.050 232 K CA 1.624 57.934 56.287 0.040 0.000 0.945 232 K CB -0.138 32.376 32.500 0.024 0.000 0.732 232 K HN 0.334 nan 8.250 nan 0.000 0.451 233 G N 0.222 109.057 108.800 0.057 0.000 2.395 233 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 233 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 233 G C 1.417 176.358 174.900 0.069 0.000 1.177 233 G CA 0.501 45.630 45.100 0.048 0.000 0.794 233 G HN 0.403 nan 8.290 nan 0.000 0.532 234 Y N 1.303 121.584 120.300 -0.030 0.000 2.089 234 Y HA -0.066 4.484 4.550 -0.000 0.000 0.282 234 Y C 2.612 178.495 175.900 -0.028 0.000 1.139 234 Y CA 1.534 59.616 58.100 -0.031 0.000 1.123 234 Y CB -0.279 38.167 38.460 -0.024 0.000 0.980 234 Y HN 0.069 nan 8.280 nan 0.000 0.493 235 L N 0.185 121.533 121.223 0.208 0.000 2.187 235 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 235 L C 2.077 178.940 176.870 -0.012 0.000 1.100 235 L CA 1.772 56.665 54.840 0.088 0.000 0.765 235 L CB -0.694 41.423 42.059 0.096 0.000 0.904 235 L HN 0.359 nan 8.230 nan 0.000 0.437 236 D N 0.189 120.583 120.400 -0.010 0.000 2.097 236 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 236 D C 2.236 178.489 176.300 -0.078 0.000 0.984 236 D CA 1.311 55.289 54.000 -0.037 0.000 0.826 236 D CB 0.131 40.920 40.800 -0.020 0.000 0.973 236 D HN 0.204 nan 8.370 nan 0.000 0.460 237 A N 0.010 122.764 122.820 -0.109 0.000 1.892 237 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 237 A C 2.294 179.779 177.584 -0.165 0.000 1.188 237 A CA 1.424 53.367 52.037 -0.158 0.000 0.631 237 A CB -1.026 17.846 19.000 -0.213 0.000 0.822 237 A HN 0.384 nan 8.150 nan 0.000 0.447 238 L N -0.933 120.169 121.223 -0.201 0.000 2.109 238 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 238 L C 2.862 179.706 176.870 -0.042 0.000 1.086 238 L CA 1.545 56.298 54.840 -0.145 0.000 0.760 238 L CB -0.324 41.627 42.059 -0.180 0.000 0.910 238 L HN 0.438 nan 8.230 nan 0.000 0.437 239 S N -0.544 115.131 115.700 -0.042 0.000 2.359 239 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 239 S C 2.059 176.673 174.600 0.024 0.000 1.035 239 S CA 1.337 59.535 58.200 -0.003 0.000 1.018 239 S CB -0.032 63.136 63.200 -0.052 0.000 0.876 239 S HN 0.261 nan 8.310 nan 0.000 0.448 240 K N 0.942 121.316 120.400 -0.044 0.000 2.296 240 K HA 0.148 4.467 4.320 -0.000 0.000 0.200 240 K C 1.881 178.459 176.600 -0.036 0.000 1.048 240 K CA 1.111 57.349 56.287 -0.082 0.000 0.966 240 K CB -0.159 32.248 32.500 -0.155 0.000 0.754 240 K HN 0.588 nan 8.250 nan 0.000 0.466 241 S N -1.490 114.204 115.700 -0.009 0.000 2.649 241 S HA 0.196 4.665 4.470 -0.000 0.000 0.246 241 S C 1.619 176.231 174.600 0.020 0.000 1.057 241 S CA -0.363 57.863 58.200 0.043 0.000 1.051 241 S CB 0.554 63.750 63.200 -0.006 0.000 1.018 241 S HN 0.010 nan 8.310 nan 0.000 0.569 242 S N 0.619 116.318 115.700 -0.002 0.000 2.655 242 S HA 0.239 4.709 4.470 -0.000 0.000 0.231 242 S C 1.331 175.923 174.600 -0.013 0.000 1.044 242 S CA 0.105 58.286 58.200 -0.031 0.000 0.910 242 S CB -0.718 62.474 63.200 -0.013 0.000 0.833 242 S HN 0.431 nan 8.310 nan 0.000 0.581 243 Y N 3.798 124.072 120.300 -0.043 0.000 2.242 243 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 243 Y C 2.567 178.478 175.900 0.019 0.000 1.137 243 Y CA 1.374 59.465 58.100 -0.014 0.000 1.181 243 Y CB -0.576 37.881 38.460 -0.005 0.000 0.989 243 Y HN 0.359 nan 8.280 nan 0.000 0.527 244 S N -0.080 115.671 115.700 0.086 0.000 2.423 244 S HA -0.271 4.198 4.470 -0.000 0.000 0.238 244 S C 1.877 176.501 174.600 0.041 0.000 1.028 244 S CA 1.523 59.792 58.200 0.114 0.000 1.000 244 S CB -1.036 62.293 63.200 0.216 0.000 0.797 244 S HN 0.455 nan 8.310 nan 0.000 0.487 245 L N 1.696 122.832 121.223 -0.145 0.000 1.993 245 L HA 0.191 4.531 4.340 -0.000 0.000 0.206 245 L C 2.319 179.060 176.870 -0.215 0.000 1.074 245 L CA 1.420 56.108 54.840 -0.253 0.000 0.746 245 L CB -0.810 40.980 42.059 -0.450 0.000 0.896 245 L HN 0.276 nan 8.230 nan 0.000 0.435 246 I N -1.001 119.383 120.570 -0.309 0.000 2.143 246 I HA -0.417 3.753 4.170 -0.000 0.000 0.245 246 I C 2.655 178.556 176.117 -0.359 0.000 1.068 246 I CA 1.868 62.965 61.300 -0.338 0.000 1.326 246 I CB -0.476 37.264 38.000 -0.434 0.000 1.028 246 I HN 0.348 nan 8.210 nan 0.000 0.412 247 S N 0.270 115.661 115.700 -0.515 0.000 2.377 247 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 247 S C 2.031 176.710 174.600 0.133 0.000 1.030 247 S CA 0.656 58.734 58.200 -0.203 0.000 0.970 247 S CB -0.197 62.929 63.200 -0.123 0.000 0.830 247 S HN 0.318 nan 8.310 nan 0.000 0.473 248 L N 0.771 122.088 121.223 0.156 0.000 2.089 248 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 248 L C 2.481 179.506 176.870 0.259 0.000 1.079 248 L CA 1.430 56.444 54.840 0.290 0.000 0.758 248 L CB -0.596 41.566 42.059 0.171 0.000 0.891 248 L HN 0.504 nan 8.230 nan 0.000 0.433 249 C N -0.868 118.472 119.300 0.067 0.000 2.489 249 C HA -0.153 4.307 4.460 -0.000 0.000 0.279 249 C C 2.813 177.776 174.990 -0.045 0.000 1.266 249 C CA 0.662 59.679 59.018 -0.003 0.000 1.707 249 C CB -0.522 27.171 27.740 -0.078 0.000 2.059 249 C HN 0.457 nan 8.230 nan 0.000 0.481 250 K N -0.438 119.896 120.400 -0.110 0.000 2.059 250 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 250 K C 1.825 178.284 176.600 -0.235 0.000 1.050 250 K CA 2.143 58.287 56.287 -0.239 0.000 0.927 250 K CB -0.325 31.949 32.500 -0.376 0.000 0.714 250 K HN 0.576 nan 8.250 nan 0.000 0.447 251 Y N -0.802 119.512 120.300 0.023 0.000 2.231 251 Y HA -0.039 4.510 4.550 -0.000 0.000 0.294 251 Y C 2.006 177.845 175.900 -0.102 0.000 1.120 251 Y CA 1.028 59.119 58.100 -0.014 0.000 1.141 251 Y CB -0.375 38.106 38.460 0.035 0.000 1.022 251 Y HN -0.001 nan 8.280 nan 0.000 0.523 252 F N -1.547 118.457 119.950 0.090 0.000 2.451 252 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 252 F C 2.349 178.102 175.800 -0.079 0.000 1.101 252 F CA 0.615 58.617 58.000 0.003 0.000 1.436 252 F CB -0.485 38.526 39.000 0.018 0.000 1.074 252 F HN -0.169 nan 8.300 nan 0.000 0.553 253 V N 0.769 120.666 119.914 -0.027 0.000 2.380 253 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 253 V C 1.315 177.310 176.094 -0.166 0.000 1.063 253 V CA 2.429 64.593 62.300 -0.226 0.000 1.055 253 V CB -0.495 30.982 31.823 -0.577 0.000 0.657 253 V HN 0.377 nan 8.190 nan 0.000 0.455 254 N N -0.119 118.512 118.700 -0.115 0.000 2.461 254 N HA 0.112 4.852 4.740 -0.000 0.000 0.188 254 N C 1.110 176.524 175.510 -0.161 0.000 1.134 254 N CA 0.945 53.948 53.050 -0.078 0.000 0.878 254 N CB 0.030 38.498 38.487 -0.032 0.000 0.972 254 N HN 0.760 nan 8.380 nan 0.000 0.456 255 I N -3.389 117.062 120.570 -0.199 0.000 3.936 255 I HA 0.373 4.543 4.170 -0.000 0.000 0.330 255 I C -0.537 175.486 176.117 -0.157 0.000 1.509 255 I CA -0.217 60.897 61.300 -0.311 0.000 1.126 255 I CB 0.167 37.960 38.000 -0.344 0.000 1.115 255 I HN -0.137 nan 8.210 nan 0.000 0.424 256 M N 1.705 121.253 119.600 -0.087 0.000 2.321 256 M HA 0.481 4.961 4.480 -0.000 0.000 0.315 256 M C -0.430 175.859 176.300 -0.018 0.000 1.052 256 M CA -0.539 54.745 55.300 -0.028 0.000 0.936 256 M CB 2.396 34.998 32.600 0.003 0.000 1.639 256 M HN 0.033 nan 8.290 nan 0.000 0.433 257 K N 2.867 123.262 120.400 -0.008 0.000 2.276 257 K HA 0.255 4.575 4.320 -0.000 0.000 0.259 257 K C -2.310 174.303 176.600 0.022 0.000 1.001 257 K CA -1.235 55.056 56.287 0.005 0.000 0.927 257 K CB -0.138 32.364 32.500 0.004 0.000 0.969 257 K HN 0.293 nan 8.250 nan 0.000 0.490 258 P HA -0.041 nan 4.420 nan 0.000 0.272 258 P C -0.714 176.598 177.300 0.019 0.000 1.223 258 P CA 0.221 63.345 63.100 0.040 0.000 0.784 258 P CB 0.804 32.524 31.700 0.034 0.000 0.923 259 Q N -1.953 117.857 119.800 0.017 0.000 2.342 259 Q HA -0.127 4.213 4.340 -0.000 0.000 0.196 259 Q C 0.081 176.074 176.000 -0.011 0.000 0.629 259 Q CA 0.847 56.650 55.803 -0.001 0.000 1.365 259 Q CB -2.137 26.599 28.738 -0.005 0.000 1.406 259 Q HN 0.481 nan 8.270 nan 0.000 0.840 260 S N -0.060 115.637 115.700 -0.005 0.000 2.580 260 S HA 0.341 4.811 4.470 -0.000 0.000 0.266 260 S C 0.065 174.649 174.600 -0.026 0.000 1.354 260 S CA 0.226 58.418 58.200 -0.013 0.000 1.008 260 S CB 1.511 64.709 63.200 -0.003 0.000 0.898 260 S HN 0.333 nan 8.310 nan 0.000 0.555 261 S N 0.368 116.045 115.700 -0.038 0.000 2.541 261 S HA 0.718 5.187 4.470 -0.000 0.000 0.280 261 S C -1.175 173.392 174.600 -0.055 0.000 1.112 261 S CA -0.816 57.351 58.200 -0.056 0.000 0.925 261 S CB 0.402 63.552 63.200 -0.083 0.000 1.067 261 S HN 0.537 nan 8.310 nan 0.000 0.479 262 I N 4.611 125.146 120.570 -0.059 0.000 2.545 262 I HA 0.599 4.768 4.170 -0.000 0.000 0.292 262 I C -0.486 175.591 176.117 -0.066 0.000 1.040 262 I CA -0.969 60.295 61.300 -0.061 0.000 1.068 262 I CB 1.911 39.877 38.000 -0.057 0.000 1.251 262 I HN 0.753 nan 8.210 nan 0.000 0.424 263 I N 2.164 122.695 120.570 -0.064 0.000 3.145 263 I HA 0.893 5.063 4.170 -0.000 0.000 0.313 263 I C -0.496 175.596 176.117 -0.042 0.000 1.122 263 I CA -0.396 60.867 61.300 -0.061 0.000 0.987 263 I CB 2.463 40.425 38.000 -0.062 0.000 1.236 263 I HN 0.613 nan 8.210 nan 0.000 0.453 264 S N 2.698 118.371 115.700 -0.045 0.000 2.607 264 S HA 0.779 5.249 4.470 -0.000 0.000 0.273 264 S C -1.425 173.156 174.600 -0.033 0.000 1.148 264 S CA -0.813 57.384 58.200 -0.005 0.000 0.833 264 S CB 1.725 64.869 63.200 -0.094 0.000 1.130 264 S HN 0.619 nan 8.310 nan 0.000 0.470 265 L N 1.705 122.931 121.223 0.004 0.000 2.305 265 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 265 L C 0.461 177.317 176.870 -0.023 0.000 1.013 265 L CA 0.189 54.994 54.840 -0.059 0.000 0.819 265 L CB 1.398 43.402 42.059 -0.091 0.000 1.227 265 L HN 1.042 nan 8.230 nan 0.000 0.417 266 T N 2.268 116.788 114.554 -0.058 0.000 2.905 266 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 266 T C -1.610 173.125 174.700 0.059 0.000 1.031 266 T CA -0.299 61.796 62.100 -0.008 0.000 1.002 266 T CB 0.977 69.806 68.868 -0.065 0.000 1.200 266 T HN 0.331 nan 8.240 nan 0.000 0.560 267 Y N 0.205 120.458 120.300 -0.079 0.000 2.512 267 Y HA 0.414 4.963 4.550 -0.000 0.000 0.348 267 Y C 0.842 176.708 175.900 -0.057 0.000 0.990 267 Y CA -1.025 57.013 58.100 -0.104 0.000 1.033 267 Y CB 1.532 39.874 38.460 -0.196 0.000 1.259 267 Y HN 0.911 nan 8.280 nan 0.000 0.461 268 H N 3.594 122.178 119.070 -0.810 0.000 2.489 268 H HA -0.062 4.494 4.556 -0.000 0.000 0.295 268 H C 1.695 176.752 175.328 -0.451 0.000 1.082 268 H CA 1.731 57.495 56.048 -0.474 0.000 1.295 268 H CB 0.026 29.614 29.762 -0.289 0.000 1.380 268 H HN 0.730 nan 8.280 nan 0.000 0.548 269 A N -0.260 122.118 122.820 -0.735 0.000 2.186 269 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 269 A C 2.527 180.028 177.584 -0.139 0.000 1.159 269 A CA 1.478 53.303 52.037 -0.354 0.000 0.680 269 A CB -0.750 18.117 19.000 -0.222 0.000 0.787 269 A HN 0.655 nan 8.150 nan 0.000 0.467 270 S N -1.160 114.470 115.700 -0.116 0.000 2.371 270 S HA -0.141 4.328 4.470 -0.000 0.000 0.224 270 S C 1.854 176.409 174.600 -0.074 0.000 1.029 270 S CA 1.138 59.319 58.200 -0.032 0.000 0.978 270 S CB -0.228 62.970 63.200 -0.003 0.000 0.833 270 S HN 0.518 nan 8.310 nan 0.000 0.466 271 Q N 0.971 120.676 119.800 -0.158 0.000 2.134 271 Q HA 0.357 4.697 4.340 -0.000 0.000 0.195 271 Q C 0.117 175.985 176.000 -0.220 0.000 0.958 271 Q CA 1.043 56.761 55.803 -0.142 0.000 0.840 271 Q CB -0.034 28.696 28.738 -0.013 0.000 0.918 271 Q HN 0.394 nan 8.270 nan 0.000 0.467 272 K N 0.594 120.730 120.400 -0.441 0.000 2.316 272 K HA 0.341 4.661 4.320 -0.000 0.000 0.251 272 K C -0.709 175.765 176.600 -0.210 0.000 0.934 272 K CA -0.844 55.272 56.287 -0.285 0.000 0.802 272 K CB 2.633 34.962 32.500 -0.286 0.000 1.171 272 K HN 0.004 nan 8.250 nan 0.000 0.426 273 V N 1.792 121.654 119.914 -0.085 0.000 2.572 273 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 273 V C -0.263 175.824 176.094 -0.011 0.000 1.039 273 V CA -0.435 61.848 62.300 -0.030 0.000 1.055 273 V CB 1.006 32.836 31.823 0.012 0.000 0.969 273 V HN 0.446 nan 8.190 nan 0.000 0.482 274 V N 6.534 126.464 119.914 0.027 0.000 2.376 274 V HA 0.744 4.864 4.120 -0.000 0.000 0.287 274 V C -2.513 173.667 176.094 0.144 0.000 1.015 274 V CA -1.863 60.490 62.300 0.088 0.000 0.834 274 V CB 1.277 33.170 31.823 0.117 0.000 1.001 274 V HN 0.951 nan 8.190 nan 0.000 0.428 275 P HA 0.501 nan 4.420 nan 0.000 0.271 275 P C 0.918 178.290 177.300 0.121 0.000 1.218 275 P CA 1.254 64.428 63.100 0.124 0.000 0.780 275 P CB 1.187 32.958 31.700 0.118 0.000 0.901 276 G N 0.786 109.584 108.800 -0.003 0.000 2.157 276 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 276 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 276 G C -0.152 174.585 174.900 -0.272 0.000 0.979 276 G CA -0.198 44.729 45.100 -0.288 0.000 0.650 276 G HN 0.568 nan 8.290 nan 0.000 0.529 277 Y N 2.060 122.265 120.300 -0.158 0.000 2.888 277 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 277 Y C 1.005 176.869 175.900 -0.060 0.000 1.241 277 Y CA -0.044 58.000 58.100 -0.094 0.000 1.440 277 Y CB -0.103 38.381 38.460 0.041 0.000 1.517 277 Y HN 0.318 nan 8.280 nan 0.000 0.518 278 G N 0.143 108.835 108.800 -0.179 0.000 3.008 278 G HA2 0.431 4.391 3.960 -0.000 0.000 0.181 278 G HA3 0.431 4.391 3.960 -0.000 0.000 0.181 278 G C 0.628 175.425 174.900 -0.171 0.000 1.309 278 G CA -0.606 44.416 45.100 -0.131 0.000 1.009 278 G HN 0.861 nan 8.290 nan 0.000 0.584 279 G N -1.650 107.101 108.800 -0.081 0.000 2.321 279 G HA2 0.243 4.203 3.960 -0.000 0.000 0.287 279 G HA3 0.243 4.203 3.960 -0.000 0.000 0.287 279 G C 1.422 176.282 174.900 -0.067 0.000 1.018 279 G CA 1.485 46.553 45.100 -0.053 0.000 0.855 279 G HN 2.453 nan 8.290 nan 0.000 0.507 280 G N -2.079 106.685 108.800 -0.059 0.000 2.259 280 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 280 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 280 G C 1.311 176.070 174.900 -0.236 0.000 1.001 280 G CA 0.794 45.772 45.100 -0.203 0.000 0.627 280 G HN 0.568 nan 8.290 nan 0.000 0.501 281 M N 2.107 121.546 119.600 -0.268 0.000 2.149 281 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 281 M C 2.817 179.073 176.300 -0.074 0.000 1.064 281 M CA 2.514 57.605 55.300 -0.348 0.000 1.102 281 M CB -1.223 30.841 32.600 -0.893 0.000 1.369 281 M HN 0.787 nan 8.290 nan 0.000 0.408 282 S N -0.838 114.892 115.700 0.049 0.000 2.395 282 S HA -0.046 4.423 4.470 -0.000 0.000 0.225 282 S C 1.997 176.657 174.600 0.100 0.000 1.027 282 S CA 1.226 59.568 58.200 0.237 0.000 0.965 282 S CB -0.428 62.922 63.200 0.249 0.000 0.812 282 S HN 0.433 nan 8.310 nan 0.000 0.482 283 S N 3.002 118.718 115.700 0.026 0.000 2.356 283 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 283 S C 2.373 176.937 174.600 -0.061 0.000 1.032 283 S CA 1.117 59.312 58.200 -0.010 0.000 1.005 283 S CB -1.081 62.081 63.200 -0.063 0.000 0.867 283 S HN 0.807 nan 8.310 nan 0.000 0.449 284 A N 2.377 125.123 122.820 -0.123 0.000 1.883 284 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 284 A C 2.116 179.686 177.584 -0.023 0.000 1.186 284 A CA 1.458 53.435 52.037 -0.101 0.000 0.624 284 A CB -0.432 18.491 19.000 -0.129 0.000 0.822 284 A HN 0.255 nan 8.150 nan 0.000 0.444 285 K N -0.186 120.238 120.400 0.040 0.000 2.097 285 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 285 K C 2.250 178.866 176.600 0.027 0.000 1.050 285 K CA 1.238 57.563 56.287 0.064 0.000 0.938 285 K CB -0.808 31.788 32.500 0.160 0.000 0.718 285 K HN 0.469 nan 8.250 nan 0.000 0.442 286 A N 1.511 124.349 122.820 0.030 0.000 1.877 286 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 286 A C 2.426 180.015 177.584 0.007 0.000 1.186 286 A CA 2.152 54.200 52.037 0.018 0.000 0.620 286 A CB -0.600 18.416 19.000 0.028 0.000 0.822 286 A HN 0.294 nan 8.150 nan 0.000 0.443 287 A N -0.433 122.388 122.820 0.001 0.000 1.873 287 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 287 A C 2.192 179.768 177.584 -0.013 0.000 1.186 287 A CA 1.448 53.485 52.037 0.000 0.000 0.616 287 A CB -0.709 18.291 19.000 -0.001 0.000 0.823 287 A HN 0.723 nan 8.150 nan 0.000 0.442 288 L N -0.259 120.945 121.223 -0.031 0.000 2.129 288 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 288 L C 2.201 179.039 176.870 -0.054 0.000 1.087 288 L CA 2.244 57.047 54.840 -0.061 0.000 0.757 288 L CB -0.279 41.733 42.059 -0.078 0.000 0.896 288 L HN 0.510 nan 8.230 nan 0.000 0.434 289 E N -1.464 118.715 120.200 -0.035 0.000 2.285 289 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 289 E C 2.172 178.760 176.600 -0.019 0.000 0.997 289 E CA 0.898 57.278 56.400 -0.033 0.000 0.845 289 E CB 0.147 29.831 29.700 -0.026 0.000 0.782 289 E HN 0.464 nan 8.360 nan 0.000 0.491 290 S N 0.595 116.289 115.700 -0.010 0.000 2.388 290 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 290 S C 1.390 175.990 174.600 0.001 0.000 1.034 290 S CA 0.847 59.047 58.200 -0.001 0.000 0.963 290 S CB 0.017 63.222 63.200 0.008 0.000 0.827 290 S HN 0.148 nan 8.310 nan 0.000 0.481 291 D N 1.028 121.425 120.400 -0.005 0.000 2.178 291 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 291 D C 1.936 178.229 176.300 -0.010 0.000 0.974 291 D CA 1.156 55.156 54.000 -0.001 0.000 0.841 291 D CB -0.922 39.867 40.800 -0.020 0.000 0.953 291 D HN 0.350 nan 8.370 nan 0.000 0.478 292 T N 0.995 115.530 114.554 -0.031 0.000 2.699 292 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 292 T C 1.996 176.691 174.700 -0.009 0.000 1.036 292 T CA 1.148 63.228 62.100 -0.034 0.000 1.147 292 T CB 0.016 68.856 68.868 -0.047 0.000 0.862 292 T HN 0.168 nan 8.240 nan 0.000 0.446 293 R N 0.190 120.688 120.500 -0.002 0.000 2.082 293 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 293 R C 2.575 178.893 176.300 0.029 0.000 1.140 293 R CA 1.544 57.648 56.100 0.007 0.000 0.920 293 R CB -0.959 29.339 30.300 -0.004 0.000 0.828 293 R HN 0.239 nan 8.270 nan 0.000 0.430 294 V N 1.847 121.780 119.914 0.032 0.000 2.278 294 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 294 V C 2.422 178.586 176.094 0.116 0.000 1.062 294 V CA 1.984 64.324 62.300 0.066 0.000 1.038 294 V CB -0.714 31.166 31.823 0.096 0.000 0.646 294 V HN 0.309 nan 8.190 nan 0.000 0.447 295 L N 0.139 121.425 121.223 0.105 0.000 2.046 295 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 295 L C 2.806 179.720 176.870 0.074 0.000 1.077 295 L CA 1.605 56.508 54.840 0.105 0.000 0.747 295 L CB -0.870 41.207 42.059 0.031 0.000 0.896 295 L HN 0.378 nan 8.230 nan 0.000 0.432 296 A N -0.610 122.239 122.820 0.049 0.000 1.948 296 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 296 A C 2.187 179.809 177.584 0.064 0.000 1.177 296 A CA 1.971 54.033 52.037 0.042 0.000 0.636 296 A CB -0.895 18.124 19.000 0.031 0.000 0.815 296 A HN 0.523 nan 8.150 nan 0.000 0.449 297 Y N 0.333 120.588 120.300 -0.075 0.000 2.109 297 Y HA -0.232 4.318 4.550 -0.000 0.000 0.285 297 Y C 2.528 178.367 175.900 -0.102 0.000 1.131 297 Y CA 2.091 60.108 58.100 -0.138 0.000 1.121 297 Y CB -0.727 37.572 38.460 -0.269 0.000 0.987 297 Y HN 0.489 nan 8.280 nan 0.000 0.495 298 H N 0.085 118.996 119.070 -0.264 0.000 2.321 298 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 298 H C 2.398 177.671 175.328 -0.092 0.000 1.087 298 H CA 2.050 57.910 56.048 -0.312 0.000 1.319 298 H CB -0.592 29.120 29.762 -0.084 0.000 1.379 298 H HN 0.382 nan 8.280 nan 0.000 0.501 299 L N -0.133 121.170 121.223 0.134 0.000 2.141 299 L HA -0.032 4.307 4.340 -0.000 0.000 0.209 299 L C 2.830 179.785 176.870 0.142 0.000 1.094 299 L CA 0.893 55.852 54.840 0.197 0.000 0.763 299 L CB -0.648 41.446 42.059 0.058 0.000 0.908 299 L HN 0.255 nan 8.230 nan 0.000 0.437 300 G N 0.018 108.840 108.800 0.036 0.000 2.484 300 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 300 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 300 G C 1.716 176.604 174.900 -0.020 0.000 1.219 300 G CA 0.351 45.457 45.100 0.011 0.000 0.791 300 G HN 0.128 nan 8.290 nan 0.000 0.550 301 R N 0.600 121.040 120.500 -0.100 0.000 2.081 301 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 301 R C 2.283 178.506 176.300 -0.130 0.000 1.131 301 R CA 1.504 57.528 56.100 -0.126 0.000 0.960 301 R CB -1.130 29.032 30.300 -0.230 0.000 0.856 301 R HN 0.460 nan 8.270 nan 0.000 0.436 302 N N -1.003 117.605 118.700 -0.154 0.000 2.333 302 N HA -0.055 4.684 4.740 -0.000 0.000 0.178 302 N C 0.619 175.829 175.510 -0.500 0.000 1.018 302 N CA 0.794 53.628 53.050 -0.361 0.000 0.882 302 N CB 0.168 38.356 38.487 -0.498 0.000 0.984 302 N HN 0.237 nan 8.380 nan 0.000 0.434 303 Y N -1.310 118.961 120.300 -0.048 0.000 2.563 303 Y HA 0.287 4.837 4.550 -0.000 0.000 0.250 303 Y C 0.286 176.167 175.900 -0.032 0.000 1.126 303 Y CA -0.565 57.513 58.100 -0.037 0.000 1.231 303 Y CB 0.372 38.812 38.460 -0.032 0.000 1.288 303 Y HN -0.133 nan 8.280 nan 0.000 0.537 304 N N 1.363 120.117 118.700 0.089 0.000 2.725 304 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 304 N C -1.023 174.518 175.510 0.053 0.000 1.103 304 N CA 0.569 53.647 53.050 0.048 0.000 0.707 304 N CB -1.327 37.174 38.487 0.024 0.000 1.043 304 N HN 0.451 nan 8.380 nan 0.000 0.553 305 I N 0.398 121.013 120.570 0.074 0.000 2.493 305 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 305 I C 0.741 176.864 176.117 0.009 0.000 0.998 305 I CA -0.805 60.514 61.300 0.031 0.000 1.137 305 I CB 1.656 39.663 38.000 0.012 0.000 1.310 305 I HN -0.031 nan 8.210 nan 0.000 0.445 306 R N 5.191 125.681 120.500 -0.016 0.000 2.598 306 R HA 0.751 5.091 4.340 -0.000 0.000 0.279 306 R C -0.944 175.333 176.300 -0.037 0.000 0.984 306 R CA -0.863 55.221 56.100 -0.027 0.000 0.999 306 R CB 2.372 32.645 30.300 -0.045 0.000 1.114 306 R HN 0.542 nan 8.270 nan 0.000 0.493 307 I N 1.191 121.740 120.570 -0.035 0.000 2.619 307 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 307 I C -1.395 174.695 176.117 -0.045 0.000 1.100 307 I CA -0.609 60.664 61.300 -0.045 0.000 1.043 307 I CB 1.843 39.817 38.000 -0.043 0.000 1.239 307 I HN 0.631 nan 8.210 nan 0.000 0.420 308 N N 3.297 121.963 118.700 -0.056 0.000 2.697 308 N HA 0.460 5.199 4.740 -0.000 0.000 0.272 308 N C -1.491 173.981 175.510 -0.063 0.000 1.381 308 N CA -0.513 52.506 53.050 -0.052 0.000 0.797 308 N CB 2.395 40.853 38.487 -0.049 0.000 1.523 308 N HN 0.467 nan 8.380 nan 0.000 0.518 309 T N 0.360 114.874 114.554 -0.067 0.000 2.893 309 T HA 0.598 4.948 4.350 -0.000 0.000 0.293 309 T C -0.906 173.729 174.700 -0.107 0.000 1.027 309 T CA -0.535 61.513 62.100 -0.087 0.000 0.988 309 T CB 0.527 69.338 68.868 -0.095 0.000 1.043 309 T HN 0.270 nan 8.240 nan 0.000 0.461 310 I N 3.733 124.231 120.570 -0.120 0.000 2.307 310 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 310 I C 0.645 176.636 176.117 -0.211 0.000 1.021 310 I CA -0.535 60.676 61.300 -0.148 0.000 1.224 310 I CB 1.601 39.520 38.000 -0.134 0.000 1.376 310 I HN 0.490 nan 8.210 nan 0.000 0.470 311 S N 5.869 121.374 115.700 -0.324 0.000 2.498 311 S HA 0.389 4.859 4.470 -0.000 0.000 0.314 311 S C 0.431 174.909 174.600 -0.204 0.000 1.141 311 S CA -0.620 57.332 58.200 -0.414 0.000 1.087 311 S CB -0.159 62.350 63.200 -1.152 0.000 1.178 311 S HN 0.660 nan 8.310 nan 0.000 0.533 312 A N 3.988 126.729 122.820 -0.132 0.000 2.371 312 A HA 0.666 4.985 4.320 -0.000 0.000 0.257 312 A C 0.967 178.617 177.584 0.110 0.000 1.089 312 A CA -0.148 51.813 52.037 -0.127 0.000 0.794 312 A CB 0.172 18.912 19.000 -0.434 0.000 1.029 312 A HN 0.788 nan 8.150 nan 0.000 0.488 313 G N 0.465 109.356 108.800 0.151 0.000 2.535 313 G HA2 0.563 4.523 3.960 -0.000 0.000 0.282 313 G HA3 0.563 4.523 3.960 -0.000 0.000 0.282 313 G C -2.523 172.549 174.900 0.286 0.000 1.350 313 G CA -1.205 44.042 45.100 0.246 0.000 1.039 313 G HN 0.629 nan 8.290 nan 0.000 0.509 314 P HA 0.347 nan 4.420 nan 0.000 0.282 314 P C -1.087 176.302 177.300 0.148 0.000 1.262 314 P CA -0.211 62.993 63.100 0.174 0.000 0.773 314 P CB 1.654 33.447 31.700 0.153 0.000 0.879 315 L N 2.753 124.033 121.223 0.094 0.000 2.401 315 L HA 0.478 4.818 4.340 -0.000 0.000 0.266 315 L C 0.248 177.081 176.870 -0.062 0.000 0.991 315 L CA -0.836 53.977 54.840 -0.046 0.000 0.818 315 L CB 2.260 44.108 42.059 -0.352 0.000 1.321 315 L HN 0.162 nan 8.230 nan 0.000 0.413 316 K N 2.708 123.073 120.400 -0.059 0.000 2.480 316 K HA 0.259 4.579 4.320 -0.000 0.000 0.241 316 K C -0.290 176.273 176.600 -0.062 0.000 1.261 316 K CA -0.070 56.198 56.287 -0.032 0.000 1.193 316 K CB -0.237 32.261 32.500 -0.003 0.000 1.598 316 K HN 0.766 nan 8.250 nan 0.000 0.278 317 S N 0.370 116.025 115.700 -0.075 0.000 2.655 317 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 317 S C 1.197 175.776 174.600 -0.035 0.000 1.240 317 S CA -0.906 57.247 58.200 -0.079 0.000 0.986 317 S CB 1.643 64.789 63.200 -0.090 0.000 0.985 317 S HN 0.540 nan 8.310 nan 0.000 0.562 318 R N 0.322 120.804 120.500 -0.029 0.000 2.082 318 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 318 R C 2.464 178.770 176.300 0.008 0.000 1.136 318 R CA 1.753 57.852 56.100 -0.002 0.000 0.935 318 R CB -1.257 29.048 30.300 0.009 0.000 0.842 318 R HN 0.862 nan 8.270 nan 0.000 0.430 319 A N 0.558 123.381 122.820 0.004 0.000 1.933 319 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 319 A C 2.338 179.925 177.584 0.004 0.000 1.175 319 A CA 1.750 53.790 52.037 0.005 0.000 0.628 319 A CB -0.648 18.347 19.000 -0.008 0.000 0.814 319 A HN 0.535 nan 8.150 nan 0.000 0.444 320 A N -0.951 121.871 122.820 0.005 0.000 1.908 320 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 320 A C 2.318 179.921 177.584 0.031 0.000 1.181 320 A CA 2.450 54.496 52.037 0.015 0.000 0.627 320 A CB -1.328 17.678 19.000 0.010 0.000 0.818 320 A HN 0.430 nan 8.150 nan 0.000 0.445 321 T N 0.101 114.671 114.554 0.028 0.000 2.777 321 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 321 T C 2.232 176.954 174.700 0.038 0.000 1.040 321 T CA 1.502 63.625 62.100 0.038 0.000 1.141 321 T CB -0.483 68.404 68.868 0.031 0.000 0.868 321 T HN 0.628 nan 8.240 nan 0.000 0.444 322 A N 1.652 124.488 122.820 0.027 0.000 1.948 322 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 322 A C 1.177 178.769 177.584 0.013 0.000 1.177 322 A CA 0.900 52.951 52.037 0.023 0.000 0.636 322 A CB -1.079 17.935 19.000 0.023 0.000 0.815 322 A HN 0.622 nan 8.150 nan 0.000 0.449 323 I N 1.787 122.358 120.570 0.001 0.000 2.948 323 I HA -0.091 4.079 4.170 -0.000 0.000 0.284 323 I C 0.823 176.962 176.117 0.037 0.000 1.181 323 I CA 0.023 61.309 61.300 -0.024 0.000 1.372 323 I CB -0.917 37.060 38.000 -0.039 0.000 1.443 323 I HN 0.438 nan 8.210 nan 0.000 0.554 367 T N 1.627 116.009 114.554 -0.286 0.000 2.898 367 T HA 0.364 4.713 4.350 -0.000 0.000 0.283 367 T C 0.686 175.188 174.700 -0.331 0.000 1.059 367 T CA -0.313 61.644 62.100 -0.238 0.000 0.958 367 T CB 0.521 69.397 68.868 0.015 0.000 1.594 367 T HN 0.503 nan 8.240 nan 0.000 0.598 368 F N -0.271 119.585 119.950 -0.156 0.000 2.171 368 F HA 0.058 4.585 4.527 -0.000 0.000 0.300 368 F C 2.178 178.008 175.800 0.050 0.000 1.090 368 F CA 0.679 58.653 58.000 -0.043 0.000 1.293 368 F CB -0.508 38.499 39.000 0.011 0.000 1.013 368 F HN 0.317 nan 8.300 nan 0.000 0.486 369 I N -0.246 120.437 120.570 0.188 0.000 2.761 369 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 369 I C 1.794 177.995 176.117 0.140 0.000 1.198 369 I CA 1.285 62.672 61.300 0.145 0.000 1.482 369 I CB -0.531 37.527 38.000 0.097 0.000 1.100 369 I HN 0.010 nan 8.210 nan 0.000 0.445 370 D N -0.719 119.761 120.400 0.132 0.000 2.183 370 D HA -0.213 4.427 4.640 -0.000 0.000 0.203 370 D C 1.797 178.312 176.300 0.358 0.000 0.969 370 D CA 1.090 55.237 54.000 0.245 0.000 0.842 370 D CB -0.187 40.856 40.800 0.405 0.000 0.957 370 D HN 0.401 nan 8.370 nan 0.000 0.484 371 Y N 2.209 122.604 120.300 0.158 0.000 2.133 371 Y HA -0.080 4.470 4.550 -0.000 0.000 0.287 371 Y C 2.382 178.415 175.900 0.222 0.000 1.134 371 Y CA 1.524 59.759 58.100 0.226 0.000 1.133 371 Y CB -0.590 37.876 38.460 0.010 0.000 0.987 371 Y HN -0.075 nan 8.280 nan 0.000 0.502 372 A N 0.823 123.722 122.820 0.132 0.000 1.915 372 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 372 A C 2.339 179.984 177.584 0.102 0.000 1.198 372 A CA 2.550 54.634 52.037 0.079 0.000 0.647 372 A CB -1.357 17.745 19.000 0.169 0.000 0.825 372 A HN 0.618 nan 8.150 nan 0.000 0.456 373 I N -0.994 119.648 120.570 0.120 0.000 2.133 373 I HA -0.232 3.938 4.170 -0.000 0.000 0.238 373 I C 2.621 178.793 176.117 0.091 0.000 1.074 373 I CA 1.541 62.906 61.300 0.108 0.000 1.342 373 I CB -0.488 37.573 38.000 0.101 0.000 1.053 373 I HN 0.409 nan 8.210 nan 0.000 0.404 374 E N 0.111 120.372 120.200 0.103 0.000 2.065 374 E HA -0.323 4.026 4.350 -0.000 0.000 0.201 374 E C 2.171 178.797 176.600 0.043 0.000 1.016 374 E CA 2.170 58.616 56.400 0.076 0.000 0.818 374 E CB -0.379 29.404 29.700 0.139 0.000 0.749 374 E HN 0.490 nan 8.360 nan 0.000 0.453 375 Y N 1.118 121.358 120.300 -0.100 0.000 2.128 375 Y HA -0.285 4.264 4.550 -0.000 0.000 0.284 375 Y C 2.854 178.810 175.900 0.092 0.000 1.154 375 Y CA 2.085 60.169 58.100 -0.028 0.000 1.149 375 Y CB -0.358 37.914 38.460 -0.312 0.000 0.976 375 Y HN -0.014 nan 8.280 nan 0.000 0.505 376 S N -0.163 115.641 115.700 0.173 0.000 2.355 376 S HA -0.207 4.262 4.470 -0.000 0.000 0.222 376 S C 1.796 176.403 174.600 0.011 0.000 1.031 376 S CA 1.638 59.913 58.200 0.125 0.000 0.993 376 S CB -0.486 62.806 63.200 0.153 0.000 0.859 376 S HN 0.669 nan 8.310 nan 0.000 0.453 377 E N 0.556 120.750 120.200 -0.010 0.000 2.204 377 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 377 E C 2.046 178.561 176.600 -0.141 0.000 0.989 377 E CA 0.984 57.355 56.400 -0.049 0.000 0.824 377 E CB -0.106 29.579 29.700 -0.026 0.000 0.756 377 E HN 0.615 nan 8.360 nan 0.000 0.477 378 K N -0.189 120.060 120.400 -0.253 0.000 2.211 378 K HA -0.053 4.266 4.320 -0.000 0.000 0.201 378 K C 0.918 177.072 176.600 -0.742 0.000 1.052 378 K CA 0.760 56.731 56.287 -0.526 0.000 0.973 378 K CB 0.277 32.352 32.500 -0.710 0.000 0.766 378 K HN 0.044 nan 8.250 nan 0.000 0.466 379 Y N -0.391 119.727 120.300 -0.303 0.000 2.426 379 Y HA 0.423 4.973 4.550 -0.000 0.000 0.249 379 Y C 0.421 176.232 175.900 -0.149 0.000 1.103 379 Y CA -0.397 57.521 58.100 -0.303 0.000 1.256 379 Y CB 0.556 38.645 38.460 -0.619 0.000 1.208 379 Y HN -0.011 nan 8.280 nan 0.000 0.519 380 A N 1.414 124.243 122.820 0.014 0.000 2.445 380 A HA 0.225 4.545 4.320 -0.000 0.000 0.242 380 A C -1.428 176.162 177.584 0.010 0.000 1.075 380 A CA -0.967 51.089 52.037 0.031 0.000 0.777 380 A CB -0.009 19.012 19.000 0.035 0.000 1.013 380 A HN 0.102 nan 8.150 nan 0.000 0.493 381 P HA -0.083 nan 4.420 nan 0.000 0.216 381 P C 0.007 177.306 177.300 -0.002 0.000 1.153 381 P CA 0.823 63.926 63.100 0.006 0.000 0.858 381 P CB 0.020 31.721 31.700 0.001 0.000 0.789 382 L N 0.020 121.243 121.223 -0.001 0.000 2.261 382 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 382 L C 1.454 178.320 176.870 -0.006 0.000 1.059 382 L CA 0.255 55.094 54.840 -0.002 0.000 0.816 382 L CB 0.136 42.197 42.059 0.004 0.000 1.191 382 L HN -0.161 nan 8.230 nan 0.000 0.431 383 R N 1.209 121.700 120.500 -0.016 0.000 2.299 383 R HA 0.030 4.370 4.340 -0.000 0.000 0.197 383 R C 0.797 177.085 176.300 -0.019 0.000 0.971 383 R CA -0.026 56.056 56.100 -0.030 0.000 1.030 383 R CB 0.291 30.562 30.300 -0.049 0.000 0.932 383 R HN 0.703 nan 8.270 nan 0.000 0.477 384 Q N 2.135 121.931 119.800 -0.007 0.000 2.479 384 Q HA -0.058 4.282 4.340 -0.000 0.000 0.267 384 Q C -0.576 175.430 176.000 0.011 0.000 1.071 384 Q CA 0.416 56.220 55.803 0.001 0.000 0.935 384 Q CB 0.624 29.366 28.738 0.006 0.000 1.295 384 Q HN -0.080 nan 8.270 nan 0.000 0.476 385 K N 1.605 122.013 120.400 0.014 0.000 2.382 385 K HA 0.101 4.421 4.320 -0.000 0.000 0.275 385 K C -0.664 175.960 176.600 0.039 0.000 1.009 385 K CA -0.465 55.837 56.287 0.025 0.000 0.970 385 K CB 0.382 32.894 32.500 0.021 0.000 0.934 385 K HN 0.548 nan 8.250 nan 0.000 0.479 386 L N 6.587 127.843 121.223 0.055 0.000 2.255 386 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 386 L C -1.095 175.824 176.870 0.081 0.000 1.046 386 L CA -0.149 54.738 54.840 0.079 0.000 0.816 386 L CB 0.569 42.694 42.059 0.110 0.000 1.197 386 L HN 0.531 nan 8.230 nan 0.000 0.427 387 L N 3.585 124.857 121.223 0.081 0.000 2.379 387 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 387 L C 1.591 178.532 176.870 0.118 0.000 1.084 387 L CA -0.176 54.706 54.840 0.069 0.000 0.802 387 L CB 1.410 43.505 42.059 0.060 0.000 1.175 387 L HN 0.788 nan 8.230 nan 0.000 0.448 388 S N -0.828 114.907 115.700 0.058 0.000 2.399 388 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 388 S C 1.749 176.466 174.600 0.194 0.000 1.022 388 S CA 1.433 59.709 58.200 0.127 0.000 0.983 388 S CB -0.767 62.399 63.200 -0.057 0.000 0.803 388 S HN 0.900 nan 8.310 nan 0.000 0.480 389 T N -0.459 114.165 114.554 0.116 0.000 2.929 389 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 389 T C 1.311 176.064 174.700 0.087 0.000 1.085 389 T CA 1.311 63.463 62.100 0.088 0.000 1.125 389 T CB -0.632 68.272 68.868 0.061 0.000 0.874 389 T HN 0.316 nan 8.240 nan 0.000 0.494 390 D N 1.377 121.839 120.400 0.104 0.000 2.117 390 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 390 D C 1.942 178.291 176.300 0.083 0.000 0.987 390 D CA 0.824 54.875 54.000 0.085 0.000 0.829 390 D CB -0.260 40.593 40.800 0.090 0.000 0.961 390 D HN 0.386 nan 8.370 nan 0.000 0.460 391 I N 1.212 121.854 120.570 0.120 0.000 2.252 391 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 391 I C 2.599 178.749 176.117 0.054 0.000 1.102 391 I CA 1.130 62.460 61.300 0.050 0.000 1.385 391 I CB -0.822 37.146 38.000 -0.054 0.000 1.064 391 I HN -0.012 nan 8.210 nan 0.000 0.414 392 G N 0.076 108.930 108.800 0.090 0.000 2.513 392 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 392 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 392 G C 1.806 176.732 174.900 0.042 0.000 1.160 392 G CA 1.528 46.660 45.100 0.054 0.000 0.767 392 G HN 0.519 nan 8.290 nan 0.000 0.571 393 S N -0.107 115.622 115.700 0.049 0.000 2.406 393 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 393 S C 2.260 176.911 174.600 0.085 0.000 1.020 393 S CA 1.232 59.463 58.200 0.052 0.000 0.965 393 S CB -0.232 62.990 63.200 0.036 0.000 0.798 393 S HN 0.126 nan 8.310 nan 0.000 0.488 394 V N 2.415 122.376 119.914 0.079 0.000 2.427 394 V HA -0.049 4.071 4.120 -0.000 0.000 0.248 394 V C 3.112 179.299 176.094 0.154 0.000 1.051 394 V CA 1.488 63.865 62.300 0.128 0.000 1.048 394 V CB -1.488 30.381 31.823 0.077 0.000 0.666 394 V HN 0.660 nan 8.190 nan 0.000 0.456 395 A N -0.229 122.633 122.820 0.071 0.000 1.855 395 A HA -0.233 4.086 4.320 -0.000 0.000 0.215 395 A C 2.577 180.176 177.584 0.025 0.000 1.191 395 A CA 2.153 54.206 52.037 0.026 0.000 0.613 395 A CB -1.007 17.989 19.000 -0.006 0.000 0.829 395 A HN 0.481 nan 8.150 nan 0.000 0.442 396 S N -1.153 114.572 115.700 0.042 0.000 2.380 396 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 396 S C 1.802 176.436 174.600 0.057 0.000 1.043 396 S CA 2.066 60.286 58.200 0.035 0.000 1.038 396 S CB -0.623 62.603 63.200 0.043 0.000 0.872 396 S HN 0.686 nan 8.310 nan 0.000 0.456 397 F N 1.918 121.857 119.950 -0.017 0.000 2.084 397 F HA 0.038 4.565 4.527 -0.000 0.000 0.296 397 F C 1.807 177.599 175.800 -0.014 0.000 1.111 397 F CA 1.572 59.564 58.000 -0.013 0.000 1.224 397 F CB -0.703 38.291 39.000 -0.010 0.000 0.991 397 F HN 0.211 nan 8.300 nan 0.000 0.471 398 L N 0.200 121.193 121.223 -0.382 0.000 2.079 398 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 398 L C 2.543 179.223 176.870 -0.315 0.000 1.081 398 L CA 1.318 55.885 54.840 -0.454 0.000 0.752 398 L CB -0.832 41.126 42.059 -0.169 0.000 0.896 398 L HN 0.273 nan 8.230 nan 0.000 0.433 399 L N -0.740 120.372 121.223 -0.185 0.000 2.141 399 L HA -0.078 4.261 4.340 -0.000 0.000 0.209 399 L C 1.809 178.603 176.870 -0.126 0.000 1.094 399 L CA 0.306 55.071 54.840 -0.126 0.000 0.763 399 L CB -0.433 41.580 42.059 -0.077 0.000 0.908 399 L HN 0.358 nan 8.230 nan 0.000 0.437 400 S N -0.806 114.807 115.700 -0.145 0.000 2.634 400 S HA 0.112 4.582 4.470 -0.000 0.000 0.261 400 S C 1.353 175.872 174.600 -0.134 0.000 1.271 400 S CA -0.667 57.471 58.200 -0.103 0.000 0.985 400 S CB 1.001 64.170 63.200 -0.051 0.000 0.968 400 S HN 0.066 nan 8.310 nan 0.000 0.568 401 R N 0.881 121.337 120.500 -0.075 0.000 2.193 401 R HA 0.007 4.346 4.340 -0.000 0.000 0.229 401 R C 1.887 178.148 176.300 -0.065 0.000 1.110 401 R CA 0.974 57.037 56.100 -0.062 0.000 0.988 401 R CB -1.077 29.207 30.300 -0.025 0.000 0.871 401 R HN 0.729 nan 8.270 nan 0.000 0.458 402 E N 0.263 120.434 120.200 -0.049 0.000 2.267 402 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 402 E C 1.087 177.676 176.600 -0.019 0.000 0.998 402 E CA 1.337 57.764 56.400 0.044 0.000 0.830 402 E CB -0.050 29.791 29.700 0.234 0.000 0.751 402 E HN 0.322 nan 8.360 nan 0.000 0.491 403 S N 0.017 115.528 115.700 -0.315 0.000 2.601 403 S HA 0.136 4.606 4.470 -0.000 0.000 0.244 403 S C 1.378 175.859 174.600 -0.198 0.000 1.001 403 S CA -0.584 57.373 58.200 -0.405 0.000 0.984 403 S CB 0.053 62.618 63.200 -1.059 0.000 0.842 403 S HN 0.239 nan 8.310 nan 0.000 0.474 404 R N 0.768 121.200 120.500 -0.114 0.000 2.211 404 R HA 0.016 4.356 4.340 -0.000 0.000 0.240 404 R C 1.531 177.807 176.300 -0.040 0.000 1.144 404 R CA 1.496 57.555 56.100 -0.068 0.000 0.992 404 R CB -0.668 29.608 30.300 -0.039 0.000 0.869 404 R HN 0.442 nan 8.270 nan 0.000 0.462 405 A N 1.041 123.847 122.820 -0.023 0.000 2.308 405 A HA 0.318 4.638 4.320 -0.000 0.000 0.217 405 A C 0.559 178.143 177.584 0.001 0.000 1.216 405 A CA -0.357 51.678 52.037 -0.002 0.000 0.864 405 A CB 0.210 19.220 19.000 0.016 0.000 0.902 405 A HN 0.214 nan 8.150 nan 0.000 0.499 406 I N 0.145 120.704 120.570 -0.019 0.000 2.339 406 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 406 I C 0.012 176.112 176.117 -0.029 0.000 0.994 406 I CA -0.188 61.105 61.300 -0.012 0.000 1.191 406 I CB 1.923 39.919 38.000 -0.007 0.000 1.343 406 I HN 0.029 nan 8.210 nan 0.000 0.458 407 T N 3.325 117.872 114.554 -0.011 0.000 2.932 407 T HA 0.541 4.891 4.350 -0.000 0.000 0.318 407 T C 0.399 175.098 174.700 -0.002 0.000 1.265 407 T CA 0.278 62.371 62.100 -0.012 0.000 1.036 407 T CB 1.503 70.367 68.868 -0.006 0.000 1.209 407 T HN 0.988 nan 8.240 nan 0.000 0.484 408 G N 2.599 111.396 108.800 -0.007 0.000 2.155 408 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.257 408 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.257 408 G C -0.075 174.822 174.900 -0.005 0.000 0.983 408 G CA 0.290 45.388 45.100 -0.003 0.000 0.676 408 G HN 0.749 nan 8.290 nan 0.000 0.528 409 Q N 0.349 120.145 119.800 -0.006 0.000 2.230 409 Q HA 0.511 4.851 4.340 -0.000 0.000 0.253 409 Q C -0.073 175.919 176.000 -0.013 0.000 0.919 409 Q CA -0.170 55.635 55.803 0.003 0.000 0.908 409 Q CB 1.475 30.224 28.738 0.019 0.000 1.245 409 Q HN 0.166 nan 8.270 nan 0.000 0.437 410 T N 3.496 118.046 114.554 -0.008 0.000 2.723 410 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 410 T C 0.244 174.943 174.700 -0.002 0.000 0.925 410 T CA -0.291 61.777 62.100 -0.052 0.000 1.030 410 T CB 0.061 68.884 68.868 -0.074 0.000 0.905 410 T HN 0.248 nan 8.240 nan 0.000 0.502 411 I N 4.488 125.039 120.570 -0.031 0.000 2.330 411 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 411 I C -0.235 175.881 176.117 -0.002 0.000 1.001 411 I CA -0.879 60.446 61.300 0.042 0.000 1.193 411 I CB 0.713 38.742 38.000 0.050 0.000 1.345 411 I HN 0.612 nan 8.210 nan 0.000 0.461 412 Y N 4.979 125.259 120.300 -0.035 0.000 2.359 412 Y HA 0.284 4.834 4.550 -0.000 0.000 0.334 412 Y C 0.499 176.374 175.900 -0.041 0.000 1.058 412 Y CA -0.402 57.664 58.100 -0.055 0.000 1.244 412 Y CB 1.315 39.715 38.460 -0.099 0.000 1.187 412 Y HN 0.240 nan 8.280 nan 0.000 0.510 413 V N 4.432 124.390 119.914 0.073 0.000 2.289 413 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 413 V C -0.586 175.547 176.094 0.065 0.000 1.026 413 V CA -0.521 61.808 62.300 0.049 0.000 0.807 413 V CB 0.764 32.591 31.823 0.006 0.000 1.044 413 V HN 0.928 nan 8.190 nan 0.000 0.443 414 D N 2.298 122.748 120.400 0.084 0.000 2.755 414 D HA 0.029 4.669 4.640 -0.000 0.000 0.293 414 D C 0.388 176.734 176.300 0.077 0.000 1.642 414 D CA -0.400 53.661 54.000 0.101 0.000 0.825 414 D CB -0.469 40.410 40.800 0.132 0.000 1.303 414 D HN 0.270 nan 8.370 nan 0.000 0.434 415 N N 0.982 119.715 118.700 0.056 0.000 2.708 415 N HA -0.162 4.577 4.740 -0.000 0.000 0.251 415 N C 1.220 176.742 175.510 0.020 0.000 1.123 415 N CA 1.628 54.700 53.050 0.036 0.000 0.739 415 N CB -1.560 36.952 38.487 0.041 0.000 1.113 415 N HN 0.870 nan 8.380 nan 0.000 0.561 416 G N -0.220 108.585 108.800 0.009 0.000 2.179 416 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 416 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 416 G C 0.912 175.788 174.900 -0.040 0.000 1.010 416 G CA 0.483 45.565 45.100 -0.030 0.000 0.736 416 G HN 0.462 nan 8.290 nan 0.000 0.513 417 L N 0.615 121.835 121.223 -0.006 0.000 2.043 417 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 417 L C 2.841 179.674 176.870 -0.062 0.000 1.075 417 L CA 2.983 57.834 54.840 0.020 0.000 0.752 417 L CB -0.562 41.553 42.059 0.093 0.000 0.891 417 L HN 0.756 nan 8.230 nan 0.000 0.432 418 N N 0.672 119.231 118.700 -0.235 0.000 2.430 418 N HA -0.245 4.495 4.740 -0.000 0.000 0.186 418 N C 1.624 176.947 175.510 -0.312 0.000 1.032 418 N CA 1.599 54.345 53.050 -0.506 0.000 0.893 418 N CB -0.680 37.112 38.487 -1.158 0.000 0.957 418 N HN 0.666 nan 8.380 nan 0.000 0.442 419 I N -3.939 116.512 120.570 -0.199 0.000 3.419 419 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 419 I C 0.150 176.243 176.117 -0.039 0.000 1.268 419 I CA -0.155 61.066 61.300 -0.133 0.000 1.414 419 I CB -0.070 37.861 38.000 -0.114 0.000 1.074 419 I HN -0.026 nan 8.210 nan 0.000 0.457 420 M N 0.511 120.115 119.600 0.008 0.000 2.250 420 M HA 0.159 4.639 4.480 -0.000 0.000 0.344 420 M C 0.368 176.772 176.300 0.174 0.000 1.150 420 M CA -0.195 55.152 55.300 0.078 0.000 1.147 420 M CB 0.752 33.405 32.600 0.088 0.000 1.498 420 M HN 0.179 nan 8.290 nan 0.000 0.461 421 F N 2.249 122.192 119.950 -0.012 0.000 2.419 421 F HA 0.411 4.938 4.527 -0.000 0.000 0.283 421 F C -0.074 175.725 175.800 -0.002 0.000 1.044 421 F CA 0.481 58.476 58.000 -0.008 0.000 1.376 421 F CB 0.456 39.443 39.000 -0.020 0.000 1.131 421 F HN 0.370 nan 8.300 nan 0.000 0.585 422 L N 0.904 122.071 121.223 -0.093 0.000 2.341 422 L HA 0.450 4.790 4.340 -0.000 0.000 0.267 422 L C -2.314 174.482 176.870 -0.123 0.000 1.009 422 L CA -2.183 52.511 54.840 -0.243 0.000 0.819 422 L CB 1.371 43.250 42.059 -0.299 0.000 1.323 422 L HN -0.185 nan 8.230 nan 0.000 0.425 423 P HA 0.021 nan 4.420 nan 0.000 0.266 423 P C -1.117 176.164 177.300 -0.032 0.000 1.195 423 P CA -0.169 62.754 63.100 -0.294 0.000 0.768 423 P CB 0.282 31.728 31.700 -0.424 0.000 0.838 424 D N 2.074 122.556 120.400 0.136 0.000 2.639 424 D HA 0.053 4.693 4.640 -0.000 0.000 0.233 424 D C -0.240 176.192 176.300 0.221 0.000 1.161 424 D CA -0.241 53.869 54.000 0.184 0.000 1.003 424 D CB 0.091 41.025 40.800 0.223 0.000 1.034 424 D HN 0.156 nan 8.370 nan 0.000 0.514 425 D N 0.549 121.050 120.400 0.169 0.000 2.355 425 D HA -0.022 4.618 4.640 -0.000 0.000 0.233 425 D C 2.110 178.473 176.300 0.105 0.000 0.997 425 D CA 0.575 54.664 54.000 0.148 0.000 0.920 425 D CB 0.326 41.204 40.800 0.131 0.000 1.063 425 D HN 0.491 nan 8.370 nan 0.000 0.465 426 I N -1.386 119.242 120.570 0.096 0.000 3.444 426 I HA -0.058 4.111 4.170 -0.000 0.000 0.287 426 I C 1.992 178.175 176.117 0.110 0.000 1.302 426 I CA 0.637 61.984 61.300 0.077 0.000 1.368 426 I CB -0.243 37.794 38.000 0.062 0.000 1.048 426 I HN -0.105 nan 8.210 nan 0.000 0.487 427 Y N 1.810 122.123 120.300 0.021 0.000 2.347 427 Y HA 0.209 4.759 4.550 -0.000 0.000 0.294 427 Y C 2.278 178.187 175.900 0.015 0.000 1.117 427 Y CA 0.885 58.996 58.100 0.018 0.000 1.184 427 Y CB 0.039 38.511 38.460 0.021 0.000 1.047 427 Y HN 0.011 nan 8.280 nan 0.000 0.546 428 R N 1.308 121.788 120.500 -0.034 0.000 2.339 428 R HA -0.046 4.294 4.340 -0.000 0.000 0.199 428 R C -0.133 176.102 176.300 -0.110 0.000 1.018 428 R CA 0.498 56.534 56.100 -0.108 0.000 1.036 428 R CB -0.738 29.554 30.300 -0.013 0.000 0.899 428 R HN 0.445 nan 8.270 nan 0.000 0.473 429 N N 0.000 118.644 118.700 -0.093 0.000 1.763 429 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 429 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 429 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 429 N HN 0.000 nan 8.380 nan 0.000 0.667