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 1vrw_1_A 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 SRAATAINKX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXY 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 0.000 176.600 176.600 -0.001 0.000 1.382 97 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 97 E CB 0.000 29.702 29.700 0.003 0.000 0.812 98 D N 3.132 123.528 120.400 -0.008 0.000 2.249 98 D HA 0.396 5.036 4.640 -0.000 0.000 0.246 98 D C 0.353 176.643 176.300 -0.015 0.000 1.114 98 D CA -0.284 53.712 54.000 -0.007 0.000 0.854 98 D CB 1.457 42.251 40.800 -0.011 0.000 1.132 98 D HN 0.223 nan 8.370 nan 0.000 0.461 99 I N 1.526 122.095 120.570 -0.001 0.000 2.465 99 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 99 I C -0.021 176.111 176.117 0.025 0.000 1.014 99 I CA -0.772 60.525 61.300 -0.005 0.000 1.093 99 I CB 1.442 39.449 38.000 0.012 0.000 1.267 99 I HN 0.338 nan 8.210 nan 0.000 0.431 100 C N 7.296 126.605 119.300 0.015 0.000 2.369 100 C HA 0.594 5.054 4.460 -0.000 0.000 0.322 100 C C -0.508 174.540 174.990 0.096 0.000 1.258 100 C CA -0.728 58.315 59.018 0.042 0.000 1.487 100 C CB 0.423 28.159 27.740 -0.005 0.000 2.165 100 C HN 0.704 nan 8.230 nan 0.000 0.483 101 F N 6.896 126.822 119.950 -0.041 0.000 2.410 101 F HA 0.723 5.250 4.527 0.000 0.000 0.349 101 F C -0.355 175.376 175.800 -0.116 0.000 1.117 101 F CA -0.620 57.342 58.000 -0.064 0.000 1.104 101 F CB 0.635 39.603 39.000 -0.053 0.000 1.122 101 F HN 0.508 nan 8.300 nan 0.000 0.483 102 I N 6.737 126.886 120.570 -0.702 0.000 2.354 102 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 102 I C -0.366 175.160 176.117 -0.986 0.000 1.007 102 I CA -0.753 60.176 61.300 -0.618 0.000 1.167 102 I CB 1.502 39.367 38.000 -0.224 0.000 1.320 102 I HN 0.718 nan 8.210 nan 0.000 0.458 103 A N 5.119 127.367 122.820 -0.955 0.000 2.294 103 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 103 A C 0.646 177.988 177.584 -0.402 0.000 1.359 103 A CA -0.105 51.448 52.037 -0.807 0.000 0.956 103 A CB 0.108 18.680 19.000 -0.714 0.000 1.155 103 A HN 1.076 nan 8.150 nan 0.000 0.544 104 G N 1.970 110.609 108.800 -0.268 0.000 2.867 104 G HA2 0.028 3.988 3.960 -0.000 0.000 0.182 104 G HA3 0.028 3.988 3.960 -0.000 0.000 0.182 104 G C -0.782 173.995 174.900 -0.205 0.000 1.029 104 G CA -0.417 44.567 45.100 -0.194 0.000 1.093 104 G HN 0.775 nan 8.290 nan 0.000 0.585 105 I N 0.298 120.730 120.570 -0.229 0.000 2.607 105 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 105 I C 0.895 176.854 176.117 -0.264 0.000 1.129 105 I CA -0.440 60.681 61.300 -0.299 0.000 1.042 105 I CB 2.301 39.943 38.000 -0.597 0.000 1.242 105 I HN 0.345 nan 8.210 nan 0.000 0.421 106 G N 3.653 112.381 108.800 -0.120 0.000 3.581 106 G HA2 0.386 4.346 3.960 -0.000 0.000 0.248 106 G HA3 0.386 4.346 3.960 -0.000 0.000 0.248 106 G C -0.543 174.488 174.900 0.218 0.000 1.037 106 G CA 0.196 45.317 45.100 0.035 0.000 0.902 106 G HN 0.734 nan 8.290 nan 0.000 0.512 107 D N -2.660 117.800 120.400 0.100 0.000 2.893 107 D HA 0.179 4.819 4.640 -0.000 0.000 0.346 107 D C 0.587 176.661 176.300 -0.376 0.000 1.402 107 D CA 0.258 54.216 54.000 -0.071 0.000 0.815 107 D CB -0.165 40.613 40.800 -0.038 0.000 1.403 107 D HN -0.008 nan 8.370 nan 0.000 0.484 108 T N -3.228 110.905 114.554 -0.700 0.000 3.122 108 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 108 T C 0.170 174.587 174.700 -0.472 0.000 1.067 108 T CA -0.134 61.328 62.100 -1.064 0.000 0.966 108 T CB -0.481 67.429 68.868 -1.596 0.000 1.002 108 T HN 0.354 nan 8.240 nan 0.000 0.542 109 N N 1.280 119.826 118.700 -0.257 0.000 2.230 109 N HA 0.245 4.985 4.740 -0.000 0.000 0.202 109 N C 0.840 176.264 175.510 -0.143 0.000 1.119 109 N CA 0.017 52.970 53.050 -0.162 0.000 0.851 109 N CB 0.871 39.280 38.487 -0.130 0.000 0.990 109 N HN 0.609 nan 8.380 nan 0.000 0.497 110 G N -0.875 107.862 108.800 -0.104 0.000 2.753 110 G HA2 0.294 4.254 3.960 -0.000 0.000 0.285 110 G HA3 0.294 4.254 3.960 -0.000 0.000 0.285 110 G C 0.028 174.887 174.900 -0.069 0.000 1.344 110 G CA -0.330 44.696 45.100 -0.123 0.000 1.050 110 G HN -0.046 nan 8.290 nan 0.000 0.532 111 Y N 0.513 120.816 120.300 0.005 0.000 2.314 111 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 111 Y C 2.871 178.768 175.900 -0.006 0.000 1.129 111 Y CA 1.209 59.313 58.100 0.007 0.000 1.201 111 Y CB -0.442 38.013 38.460 -0.008 0.000 0.999 111 Y HN 0.516 nan 8.280 nan 0.000 0.541 112 G N -0.442 108.425 108.800 0.111 0.000 2.440 112 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 112 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 112 G C 1.680 176.573 174.900 -0.011 0.000 1.154 112 G CA 0.713 45.805 45.100 -0.014 0.000 0.767 112 G HN 0.535 nan 8.290 nan 0.000 0.552 113 W N 1.771 122.986 121.300 -0.141 0.000 2.381 113 W HA -0.054 4.606 4.660 -0.000 0.000 0.301 113 W C 2.384 178.894 176.519 -0.015 0.000 1.205 113 W CA 1.413 58.690 57.345 -0.113 0.000 1.285 113 W CB -0.421 28.958 29.460 -0.135 0.000 1.133 113 W HN 0.244 nan 8.180 nan 0.000 0.521 114 G N 0.986 109.890 108.800 0.172 0.000 2.442 114 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.219 114 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.219 114 G C 1.533 176.449 174.900 0.026 0.000 1.141 114 G CA 1.205 46.375 45.100 0.117 0.000 0.763 114 G HN 0.288 nan 8.290 nan 0.000 0.554 115 I N 1.129 121.710 120.570 0.019 0.000 2.233 115 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 115 I C 3.271 179.347 176.117 -0.069 0.000 1.093 115 I CA 0.889 62.179 61.300 -0.016 0.000 1.380 115 I CB -0.220 37.770 38.000 -0.016 0.000 1.067 115 I HN 0.231 nan 8.210 nan 0.000 0.413 116 A N 0.635 123.381 122.820 -0.123 0.000 1.933 116 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 116 A C 2.360 179.814 177.584 -0.217 0.000 1.175 116 A CA 1.743 53.693 52.037 -0.145 0.000 0.628 116 A CB -0.490 18.447 19.000 -0.106 0.000 0.814 116 A HN 0.298 nan 8.150 nan 0.000 0.444 117 K N -0.633 119.586 120.400 -0.301 0.000 2.026 117 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 117 K C 1.979 178.521 176.600 -0.097 0.000 1.048 117 K CA 1.537 57.690 56.287 -0.224 0.000 0.929 117 K CB -0.087 32.308 32.500 -0.175 0.000 0.713 117 K HN 0.365 nan 8.250 nan 0.000 0.439 118 E N 0.689 120.854 120.200 -0.059 0.000 2.106 118 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 118 E C 2.056 178.641 176.600 -0.025 0.000 0.984 118 E CA 0.845 57.232 56.400 -0.022 0.000 0.806 118 E CB -0.075 29.627 29.700 0.003 0.000 0.750 118 E HN 0.357 nan 8.360 nan 0.000 0.458 119 L N 0.564 121.762 121.223 -0.041 0.000 2.141 119 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 119 L C 2.442 179.285 176.870 -0.045 0.000 1.094 119 L CA 0.713 55.530 54.840 -0.037 0.000 0.763 119 L CB -0.250 41.782 42.059 -0.046 0.000 0.908 119 L HN 0.009 nan 8.230 nan 0.000 0.437 120 S N -0.283 115.379 115.700 -0.063 0.000 2.382 120 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 120 S C 1.901 176.480 174.600 -0.034 0.000 1.027 120 S CA 1.096 59.260 58.200 -0.060 0.000 0.991 120 S CB -0.076 63.077 63.200 -0.078 0.000 0.823 120 S HN 0.340 nan 8.310 nan 0.000 0.469 121 K N 0.746 121.132 120.400 -0.024 0.000 2.218 121 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 121 K C 1.513 178.110 176.600 -0.005 0.000 1.046 121 K CA 0.942 57.223 56.287 -0.009 0.000 0.933 121 K CB -0.073 32.426 32.500 -0.000 0.000 0.728 121 K HN 0.255 nan 8.250 nan 0.000 0.454 122 R N 0.514 121.009 120.500 -0.008 0.000 2.426 122 R HA 0.125 4.465 4.340 -0.000 0.000 0.263 122 R C -0.195 176.098 176.300 -0.011 0.000 0.961 122 R CA -0.088 56.010 56.100 -0.003 0.000 1.086 122 R CB 0.158 30.460 30.300 0.003 0.000 1.186 122 R HN 0.182 nan 8.270 nan 0.000 0.537 123 N N 0.585 119.274 118.700 -0.018 0.000 2.776 123 N HA -0.133 4.607 4.740 -0.000 0.000 0.250 123 N C -0.163 175.328 175.510 -0.032 0.000 1.112 123 N CA 1.216 54.252 53.050 -0.023 0.000 0.733 123 N CB -1.423 37.055 38.487 -0.015 0.000 1.097 123 N HN 0.239 nan 8.380 nan 0.000 0.558 124 V N -1.202 118.688 119.914 -0.039 0.000 2.509 124 V HA 0.521 4.641 4.120 -0.000 0.000 0.284 124 V C 0.669 176.721 176.094 -0.070 0.000 1.047 124 V CA -0.700 61.573 62.300 -0.045 0.000 0.952 124 V CB 1.518 33.318 31.823 -0.037 0.000 0.988 124 V HN -0.023 nan 8.190 nan 0.000 0.469 125 K N 5.809 126.161 120.400 -0.079 0.000 2.368 125 K HA 0.508 4.827 4.320 -0.000 0.000 0.282 125 K C -0.331 176.185 176.600 -0.139 0.000 1.035 125 K CA -0.115 56.098 56.287 -0.123 0.000 0.973 125 K CB 0.428 32.844 32.500 -0.140 0.000 0.957 125 K HN 0.681 nan 8.250 nan 0.000 0.474 126 I N 4.551 124.999 120.570 -0.203 0.000 2.441 126 I HA 0.403 4.572 4.170 -0.000 0.000 0.295 126 I C 0.022 175.945 176.117 -0.324 0.000 0.994 126 I CA -0.671 60.484 61.300 -0.241 0.000 1.144 126 I CB 1.123 38.930 38.000 -0.321 0.000 1.314 126 I HN 0.468 nan 8.210 nan 0.000 0.445 127 I N 5.482 125.952 120.570 -0.167 0.000 2.447 127 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 127 I C -0.910 175.265 176.117 0.095 0.000 1.023 127 I CA -0.548 60.720 61.300 -0.052 0.000 1.083 127 I CB 1.801 39.919 38.000 0.195 0.000 1.245 127 I HN 0.187 nan 8.210 nan 0.000 0.434 128 F N 3.268 123.219 119.950 0.001 0.000 2.385 128 F HA 0.551 5.078 4.527 -0.000 0.000 0.336 128 F C 0.985 176.762 175.800 -0.038 0.000 1.100 128 F CA -1.475 56.453 58.000 -0.121 0.000 1.116 128 F CB 1.498 40.418 39.000 -0.134 0.000 1.166 128 F HN 0.359 nan 8.300 nan 0.000 0.511 129 G N 4.493 113.253 108.800 -0.067 0.000 2.415 129 G HA2 0.581 4.541 3.960 -0.000 0.000 0.317 129 G HA3 0.581 4.541 3.960 -0.000 0.000 0.317 129 G C -0.918 174.044 174.900 0.104 0.000 1.152 129 G CA -0.410 44.712 45.100 0.037 0.000 0.956 129 G HN 0.335 nan 8.290 nan 0.000 0.458 130 I N 2.107 122.810 120.570 0.222 0.000 2.377 130 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 130 I C -0.359 175.938 176.117 0.300 0.000 0.987 130 I CA -1.884 59.519 61.300 0.172 0.000 1.185 130 I CB 1.516 39.610 38.000 0.157 0.000 1.341 130 I HN 0.532 nan 8.210 nan 0.000 0.455 131 W N 9.912 131.251 121.300 0.064 0.000 2.489 131 W HA 0.196 4.855 4.660 -0.000 0.000 0.327 131 W C -1.626 174.872 176.519 -0.036 0.000 1.436 131 W CA -1.388 55.971 57.345 0.023 0.000 1.315 131 W CB 0.190 29.656 29.460 0.011 0.000 1.373 131 W HN 0.450 nan 8.180 nan 0.000 0.557 132 P HA -0.303 nan 4.420 nan 0.000 0.222 132 P C -1.186 175.761 177.300 -0.588 0.000 1.159 132 P CA 3.247 65.976 63.100 -0.618 0.000 0.920 132 P CB -0.860 30.056 31.700 -1.306 0.000 0.793 133 P HA -0.121 nan 4.420 nan 0.000 0.218 133 P C 1.200 178.332 177.300 -0.280 0.000 1.146 133 P CA 1.373 64.103 63.100 -0.616 0.000 0.813 133 P CB -0.359 30.735 31.700 -1.010 0.000 0.778 134 V N -6.324 113.504 119.914 -0.143 0.000 3.477 134 V HA 0.177 4.297 4.120 -0.000 0.000 0.297 134 V C 1.818 177.999 176.094 0.145 0.000 1.433 134 V CA -0.224 62.108 62.300 0.054 0.000 1.052 134 V CB -1.310 30.610 31.823 0.162 0.000 0.895 134 V HN -0.059 nan 8.190 nan 0.000 0.438 135 Y N 3.362 123.654 120.300 -0.014 0.000 2.070 135 Y HA -0.226 4.324 4.550 0.000 0.000 0.280 135 Y C 2.162 178.143 175.900 0.136 0.000 1.148 135 Y CA 2.744 60.876 58.100 0.054 0.000 1.125 135 Y CB -0.601 37.844 38.460 -0.024 0.000 0.975 135 Y HN 0.396 nan 8.280 nan 0.000 0.492 136 N N 0.203 118.893 118.700 -0.015 0.000 2.069 136 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 136 N C 1.738 177.220 175.510 -0.045 0.000 1.031 136 N CA 1.663 54.661 53.050 -0.087 0.000 0.852 136 N CB -0.593 37.903 38.487 0.016 0.000 1.018 136 N HN 0.483 nan 8.380 nan 0.000 0.423 137 I N -0.038 120.545 120.570 0.021 0.000 2.226 137 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 137 I C 1.748 177.913 176.117 0.080 0.000 1.100 137 I CA 1.068 62.391 61.300 0.038 0.000 1.374 137 I CB -0.465 37.570 38.000 0.058 0.000 1.057 137 I HN 0.112 nan 8.210 nan 0.000 0.413 138 F N 0.250 120.207 119.950 0.012 0.000 2.134 138 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 138 F C 2.273 178.146 175.800 0.122 0.000 1.097 138 F CA 1.665 59.742 58.000 0.129 0.000 1.264 138 F CB -0.186 38.884 39.000 0.116 0.000 1.001 138 F HN 0.019 nan 8.300 nan 0.000 0.479 139 M N 0.310 119.985 119.600 0.125 0.000 2.175 139 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 139 M C 2.215 178.535 176.300 0.034 0.000 1.063 139 M CA 1.475 56.814 55.300 0.066 0.000 1.119 139 M CB -1.293 31.215 32.600 -0.152 0.000 1.377 139 M HN 0.181 nan 8.290 nan 0.000 0.415 140 K N 0.394 120.770 120.400 -0.040 0.000 2.002 140 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 140 K C 1.748 178.241 176.600 -0.179 0.000 1.048 140 K CA 1.369 57.607 56.287 -0.082 0.000 0.930 140 K CB -0.005 32.450 32.500 -0.074 0.000 0.714 140 K HN 0.269 nan 8.250 nan 0.000 0.438 141 N N 0.039 118.568 118.700 -0.284 0.000 2.166 141 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 141 N C 1.739 176.773 175.510 -0.793 0.000 1.019 141 N CA 1.196 53.881 53.050 -0.608 0.000 0.856 141 N CB -0.420 37.562 38.487 -0.842 0.000 0.993 141 N HN 0.303 nan 8.380 nan 0.000 0.426 142 Y N 2.040 121.956 120.300 -0.639 0.000 2.114 142 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 142 Y C 2.496 178.292 175.900 -0.173 0.000 1.143 142 Y CA 1.725 59.648 58.100 -0.296 0.000 1.135 142 Y CB -0.293 38.178 38.460 0.018 0.000 0.980 142 Y HN -0.095 nan 8.280 nan 0.000 0.499 143 K N 0.003 120.292 120.400 -0.186 0.000 2.097 143 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 143 K C 1.033 177.485 176.600 -0.246 0.000 1.049 143 K CA 1.533 57.690 56.287 -0.218 0.000 0.933 143 K CB -0.199 32.270 32.500 -0.052 0.000 0.717 143 K HN 0.335 nan 8.250 nan 0.000 0.442 144 N N 0.256 118.807 118.700 -0.248 0.000 2.434 144 N HA 0.009 4.749 4.740 -0.000 0.000 0.196 144 N C 0.519 175.878 175.510 -0.250 0.000 1.183 144 N CA 0.981 53.899 53.050 -0.221 0.000 0.849 144 N CB 0.628 38.994 38.487 -0.202 0.000 0.992 144 N HN 0.455 nan 8.380 nan 0.000 0.460 145 G N 1.283 109.899 108.800 -0.307 0.000 2.168 145 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 145 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 145 G C 1.131 175.876 174.900 -0.257 0.000 0.997 145 G CA 0.338 45.283 45.100 -0.258 0.000 0.708 145 G HN 0.255 nan 8.290 nan 0.000 0.520 146 K N -0.732 119.414 120.400 -0.424 0.000 2.442 146 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 146 K C 1.368 177.773 176.600 -0.324 0.000 1.042 146 K CA 0.800 56.822 56.287 -0.441 0.000 0.958 146 K CB -0.184 31.938 32.500 -0.629 0.000 0.766 146 K HN 0.520 nan 8.250 nan 0.000 0.474 147 F N 0.338 120.214 119.950 -0.123 0.000 2.682 147 F HA 0.150 4.677 4.527 -0.000 0.000 0.308 147 F C 1.297 177.115 175.800 0.030 0.000 1.093 147 F CA -1.066 56.877 58.000 -0.095 0.000 1.244 147 F CB -0.166 38.789 39.000 -0.075 0.000 1.052 147 F HN -0.113 nan 8.300 nan 0.000 0.573 148 D N 0.807 121.292 120.400 0.140 0.000 2.154 148 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 148 D C 1.907 178.290 176.300 0.138 0.000 1.003 148 D CA 1.698 55.767 54.000 0.115 0.000 0.849 148 D CB -0.224 40.588 40.800 0.020 0.000 0.942 148 D HN 0.098 nan 8.370 nan 0.000 0.446 149 N N 0.574 119.335 118.700 0.102 0.000 2.223 149 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 149 N C 0.994 176.594 175.510 0.152 0.000 1.016 149 N CA 0.846 53.955 53.050 0.098 0.000 0.863 149 N CB -0.183 38.340 38.487 0.059 0.000 0.983 149 N HN 0.273 nan 8.380 nan 0.000 0.429 150 D N 0.352 120.870 120.400 0.197 0.000 2.348 150 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 150 D C 1.522 178.135 176.300 0.521 0.000 0.970 150 D CA 0.491 54.670 54.000 0.299 0.000 0.889 150 D CB 0.083 40.949 40.800 0.110 0.000 0.912 150 D HN 0.375 nan 8.370 nan 0.000 0.524 151 M N 0.473 120.327 119.600 0.423 0.000 2.441 151 M HA 0.154 4.634 4.480 -0.000 0.000 0.244 151 M C 0.825 177.240 176.300 0.192 0.000 1.122 151 M CA 0.032 55.548 55.300 0.361 0.000 1.041 151 M CB 0.455 33.275 32.600 0.366 0.000 1.438 151 M HN -0.090 nan 8.290 nan 0.000 0.484 152 I N 0.139 120.806 120.570 0.162 0.000 2.471 152 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 152 I C -0.412 175.757 176.117 0.087 0.000 1.079 152 I CA -0.282 61.079 61.300 0.103 0.000 1.398 152 I CB 0.288 38.338 38.000 0.083 0.000 1.403 152 I HN -0.014 nan 8.210 nan 0.000 0.530 153 I N 5.559 126.164 120.570 0.058 0.000 2.440 153 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 153 I C 1.012 177.151 176.117 0.037 0.000 0.995 153 I CA -0.279 61.045 61.300 0.041 0.000 1.306 153 I CB 1.025 39.037 38.000 0.021 0.000 1.407 153 I HN 0.623 nan 8.210 nan 0.000 0.501 154 D N 3.702 124.123 120.400 0.034 0.000 2.204 154 D HA -0.230 4.410 4.640 -0.000 0.000 0.189 154 D C 1.226 177.540 176.300 0.023 0.000 1.006 154 D CA 1.838 55.855 54.000 0.029 0.000 0.855 154 D CB -0.170 40.645 40.800 0.025 0.000 0.946 154 D HN 0.468 nan 8.370 nan 0.000 0.448 155 K N 1.180 121.592 120.400 0.019 0.000 2.795 155 K HA -0.078 4.242 4.320 -0.000 0.000 0.223 155 K C -0.124 176.486 176.600 0.017 0.000 0.965 155 K CA 0.279 56.575 56.287 0.016 0.000 1.092 155 K CB -0.377 32.130 32.500 0.012 0.000 0.900 155 K HN 0.168 nan 8.250 nan 0.000 0.483 156 D N 1.408 121.820 120.400 0.021 0.000 2.927 156 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 156 D C -1.016 175.297 176.300 0.022 0.000 1.163 156 D CA 1.184 55.197 54.000 0.022 0.000 0.801 156 D CB -0.481 40.330 40.800 0.018 0.000 0.975 156 D HN 0.349 nan 8.370 nan 0.000 0.413 157 K N 0.223 120.639 120.400 0.026 0.000 2.522 157 K HA 0.479 4.799 4.320 -0.000 0.000 0.275 157 K C -0.594 176.027 176.600 0.034 0.000 1.006 157 K CA -0.996 55.305 56.287 0.024 0.000 0.890 157 K CB 1.340 33.850 32.500 0.016 0.000 1.475 157 K HN -0.066 nan 8.250 nan 0.000 0.441 158 K N 1.598 122.019 120.400 0.034 0.000 2.159 158 K HA 0.343 4.663 4.320 -0.000 0.000 0.266 158 K C -0.583 176.039 176.600 0.037 0.000 0.975 158 K CA -0.460 55.858 56.287 0.051 0.000 0.865 158 K CB 1.263 33.796 32.500 0.055 0.000 1.087 158 K HN 0.591 nan 8.250 nan 0.000 0.446 159 M N 3.529 123.158 119.600 0.048 0.000 2.238 159 M HA 0.074 4.554 4.480 -0.000 0.000 0.350 159 M C -0.490 175.806 176.300 -0.007 0.000 1.321 159 M CA 0.261 55.559 55.300 -0.004 0.000 1.097 159 M CB 0.281 32.865 32.600 -0.027 0.000 1.713 159 M HN 0.560 nan 8.290 nan 0.000 0.455 160 N N 6.137 124.804 118.700 -0.055 0.000 2.589 160 N HA 0.329 5.069 4.740 -0.000 0.000 0.232 160 N C -1.487 173.935 175.510 -0.146 0.000 1.015 160 N CA -0.273 52.737 53.050 -0.065 0.000 0.931 160 N CB 0.173 38.625 38.487 -0.058 0.000 1.150 160 N HN 0.634 nan 8.380 nan 0.000 0.512 161 I N 4.485 124.959 120.570 -0.160 0.000 2.322 161 I HA 0.066 4.236 4.170 -0.000 0.000 0.292 161 I C 1.628 177.599 176.117 -0.243 0.000 1.060 161 I CA -0.379 60.727 61.300 -0.323 0.000 1.309 161 I CB 1.109 38.881 38.000 -0.380 0.000 1.415 161 I HN 0.454 nan 8.210 nan 0.000 0.492 162 L N 4.414 125.462 121.223 -0.292 0.000 2.046 162 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 162 L C 0.510 177.241 176.870 -0.232 0.000 1.077 162 L CA 1.838 56.497 54.840 -0.302 0.000 0.747 162 L CB 0.148 41.925 42.059 -0.470 0.000 0.896 162 L HN 0.733 nan 8.230 nan 0.000 0.432 163 D N -2.207 118.070 120.400 -0.206 0.000 2.671 163 D HA 0.355 4.995 4.640 -0.000 0.000 0.273 163 D C -1.364 174.925 176.300 -0.018 0.000 1.264 163 D CA -0.439 53.542 54.000 -0.031 0.000 0.788 163 D CB 1.655 42.528 40.800 0.122 0.000 1.324 163 D HN -0.115 nan 8.370 nan 0.000 0.424 164 M N 1.995 121.668 119.600 0.122 0.000 2.149 164 M HA 0.415 4.895 4.480 -0.000 0.000 0.273 164 M C -1.185 175.315 176.300 0.334 0.000 0.972 164 M CA -0.369 55.071 55.300 0.234 0.000 0.984 164 M CB 1.945 34.691 32.600 0.243 0.000 1.699 164 M HN 0.115 nan 8.290 nan 0.000 0.462 165 L N 4.632 126.034 121.223 0.298 0.000 2.346 165 L HA 0.725 5.065 4.340 -0.000 0.000 0.274 165 L C -2.214 174.720 176.870 0.107 0.000 1.007 165 L CA -2.043 52.909 54.840 0.187 0.000 0.818 165 L CB 1.839 44.027 42.059 0.214 0.000 1.284 165 L HN 0.353 nan 8.230 nan 0.000 0.424 166 P HA 0.095 nan 4.420 nan 0.000 0.271 166 P C -1.203 176.243 177.300 0.243 0.000 1.216 166 P CA 0.171 63.143 63.100 -0.214 0.000 0.771 166 P CB 0.733 32.130 31.700 -0.505 0.000 0.864 167 F N 2.485 122.525 119.950 0.150 0.000 2.605 167 F HA 0.362 4.889 4.527 -0.000 0.000 0.320 167 F C -1.802 174.211 175.800 0.355 0.000 1.159 167 F CA -0.714 57.463 58.000 0.296 0.000 0.999 167 F CB 1.861 41.066 39.000 0.341 0.000 1.258 167 F HN 0.114 nan 8.300 nan 0.000 0.464 168 D N 4.672 124.908 120.400 -0.275 0.000 2.471 168 D HA 0.436 5.076 4.640 -0.000 0.000 0.245 168 D C 0.457 176.456 176.300 -0.503 0.000 1.116 168 D CA 0.027 53.965 54.000 -0.103 0.000 0.853 168 D CB 2.201 43.286 40.800 0.475 0.000 1.123 168 D HN 0.759 nan 8.370 nan 0.000 0.540 169 A N 2.521 124.999 122.820 -0.570 0.000 2.172 169 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 169 A C 1.770 179.254 177.584 -0.168 0.000 1.154 169 A CA 1.376 53.213 52.037 -0.333 0.000 0.701 169 A CB -0.193 18.745 19.000 -0.103 0.000 0.789 169 A HN 0.502 nan 8.150 nan 0.000 0.465 170 S N -1.499 114.019 115.700 -0.305 0.000 2.593 170 S HA 0.295 4.765 4.470 -0.000 0.000 0.217 170 S C -0.122 174.198 174.600 -0.467 0.000 0.966 170 S CA -0.300 57.659 58.200 -0.401 0.000 0.914 170 S CB -0.350 62.507 63.200 -0.572 0.000 0.776 170 S HN 0.194 nan 8.310 nan 0.000 0.523 171 F N 2.127 122.121 119.950 0.072 0.000 2.460 171 F HA 0.509 5.036 4.527 -0.000 0.000 0.341 171 F C 0.662 176.490 175.800 0.047 0.000 1.130 171 F CA -1.906 56.132 58.000 0.063 0.000 0.962 171 F CB 1.423 40.462 39.000 0.064 0.000 1.171 171 F HN -0.094 nan 8.300 nan 0.000 0.436 172 D N 0.593 121.149 120.400 0.259 0.000 2.110 172 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 172 D C 1.132 177.416 176.300 -0.027 0.000 0.975 172 D CA 1.539 55.659 54.000 0.200 0.000 0.839 172 D CB 0.252 41.264 40.800 0.353 0.000 0.996 172 D HN 0.569 nan 8.370 nan 0.000 0.464 173 T N -3.606 110.956 114.554 0.013 0.000 2.864 173 T HA 0.636 4.986 4.350 -0.000 0.000 0.289 173 T C 1.075 175.721 174.700 -0.090 0.000 1.082 173 T CA -0.201 61.846 62.100 -0.089 0.000 1.009 173 T CB 1.915 70.756 68.868 -0.045 0.000 1.234 173 T HN -0.089 nan 8.240 nan 0.000 0.526 174 A N 1.393 124.132 122.820 -0.134 0.000 1.908 174 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 174 A C 1.915 179.416 177.584 -0.138 0.000 1.181 174 A CA 1.783 53.717 52.037 -0.171 0.000 0.627 174 A CB -1.246 17.665 19.000 -0.149 0.000 0.818 174 A HN 0.946 nan 8.150 nan 0.000 0.445 175 N N -1.018 117.635 118.700 -0.078 0.000 2.421 175 N HA -0.042 4.698 4.740 -0.000 0.000 0.201 175 N C -0.313 175.178 175.510 -0.031 0.000 1.198 175 N CA 0.679 53.696 53.050 -0.055 0.000 0.838 175 N CB 0.046 38.517 38.487 -0.028 0.000 1.011 175 N HN 0.369 nan 8.380 nan 0.000 0.463 176 D N 0.784 121.166 120.400 -0.030 0.000 2.392 176 D HA 0.131 4.771 4.640 -0.000 0.000 0.206 176 D C 0.641 176.937 176.300 -0.007 0.000 1.046 176 D CA -0.239 53.792 54.000 0.052 0.000 0.865 176 D CB 1.033 41.939 40.800 0.176 0.000 0.969 176 D HN 0.339 nan 8.370 nan 0.000 0.509 177 I N 3.434 123.858 120.570 -0.244 0.000 2.581 177 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 177 I C 0.318 176.307 176.117 -0.213 0.000 1.129 177 I CA -0.248 60.760 61.300 -0.487 0.000 1.397 177 I CB 0.281 37.967 38.000 -0.523 0.000 1.399 177 I HN -0.056 nan 8.210 nan 0.000 0.537 178 D N 6.849 127.173 120.400 -0.126 0.000 2.383 178 D HA 0.039 4.679 4.640 -0.000 0.000 0.248 178 D C 0.556 176.813 176.300 -0.071 0.000 1.170 178 D CA -0.457 53.517 54.000 -0.044 0.000 0.977 178 D CB 0.851 41.670 40.800 0.032 0.000 1.120 178 D HN 0.458 nan 8.370 nan 0.000 0.481 179 E N 0.687 120.862 120.200 -0.041 0.000 2.023 179 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 179 E C 1.699 178.271 176.600 -0.046 0.000 1.003 179 E CA 1.250 57.626 56.400 -0.040 0.000 0.809 179 E CB -0.386 29.301 29.700 -0.022 0.000 0.755 179 E HN 0.721 nan 8.360 nan 0.000 0.449 180 E N 0.075 120.254 120.200 -0.036 0.000 2.147 180 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 180 E C 2.001 178.551 176.600 -0.083 0.000 1.005 180 E CA 2.188 58.565 56.400 -0.039 0.000 0.810 180 E CB 0.048 29.737 29.700 -0.018 0.000 0.736 180 E HN 0.379 nan 8.360 nan 0.000 0.460 181 T N -1.858 112.615 114.554 -0.136 0.000 2.937 181 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 181 T C 1.807 176.349 174.700 -0.264 0.000 1.051 181 T CA 0.793 62.702 62.100 -0.319 0.000 1.141 181 T CB -0.138 68.487 68.868 -0.405 0.000 0.879 181 T HN -0.001 nan 8.240 nan 0.000 0.459 182 K N 1.196 121.505 120.400 -0.152 0.000 2.515 182 K HA 0.036 4.356 4.320 -0.000 0.000 0.196 182 K C 1.000 177.587 176.600 -0.022 0.000 1.038 182 K CA 0.748 56.994 56.287 -0.069 0.000 0.967 182 K CB 0.007 32.464 32.500 -0.071 0.000 0.780 182 K HN 0.333 nan 8.250 nan 0.000 0.483 183 N N -0.048 118.632 118.700 -0.033 0.000 2.166 183 N HA -0.052 4.688 4.740 -0.000 0.000 0.213 183 N C -0.402 175.112 175.510 0.008 0.000 1.222 183 N CA -0.110 52.937 53.050 -0.005 0.000 0.900 183 N CB 0.083 38.564 38.487 -0.011 0.000 1.055 183 N HN 0.097 nan 8.380 nan 0.000 0.515 184 N N 2.315 121.013 118.700 -0.003 0.000 2.412 184 N HA -0.072 4.668 4.740 -0.000 0.000 0.258 184 N C 1.267 176.830 175.510 0.089 0.000 1.236 184 N CA 0.200 53.273 53.050 0.039 0.000 0.882 184 N CB 0.942 39.450 38.487 0.035 0.000 1.066 184 N HN 0.013 nan 8.380 nan 0.000 0.465 185 K N 2.649 123.084 120.400 0.058 0.000 2.089 185 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 185 K C 0.986 177.611 176.600 0.041 0.000 1.048 185 K CA 1.280 57.593 56.287 0.043 0.000 0.926 185 K CB 0.105 32.619 32.500 0.024 0.000 0.714 185 K HN 0.508 nan 8.250 nan 0.000 0.448 186 R N -0.553 119.975 120.500 0.045 0.000 2.235 186 R HA -0.079 4.261 4.340 -0.000 0.000 0.213 186 R C 1.667 177.876 176.300 -0.152 0.000 1.059 186 R CA 1.069 57.136 56.100 -0.056 0.000 0.997 186 R CB -0.504 29.712 30.300 -0.140 0.000 0.884 186 R HN 0.407 nan 8.270 nan 0.000 0.462 187 Y N 0.233 120.451 120.300 -0.137 0.000 2.509 187 Y HA 0.186 4.736 4.550 -0.000 0.000 0.270 187 Y C 1.779 177.640 175.900 -0.066 0.000 1.103 187 Y CA -0.347 57.641 58.100 -0.187 0.000 1.278 187 Y CB -0.270 38.067 38.460 -0.205 0.000 1.087 187 Y HN 0.112 nan 8.280 nan 0.000 0.542 188 N N 0.847 119.617 118.700 0.116 0.000 2.021 188 N HA -0.237 4.503 4.740 -0.000 0.000 0.198 188 N C 1.468 177.019 175.510 0.069 0.000 1.041 188 N CA 2.011 55.111 53.050 0.083 0.000 0.862 188 N CB -0.328 38.192 38.487 0.056 0.000 1.048 188 N HN 0.362 nan 8.380 nan 0.000 0.427 189 M N 0.551 120.180 119.600 0.048 0.000 2.704 189 M HA 0.256 4.736 4.480 -0.000 0.000 0.215 189 M C -0.779 175.551 176.300 0.050 0.000 1.156 189 M CA 0.697 56.026 55.300 0.049 0.000 1.002 189 M CB -0.127 32.502 32.600 0.048 0.000 1.781 189 M HN -0.008 nan 8.290 nan 0.000 0.486 190 L N 1.467 122.724 121.223 0.056 0.000 2.371 190 L HA 0.637 4.977 4.340 -0.000 0.000 0.262 190 L C -0.706 176.292 176.870 0.214 0.000 1.006 190 L CA -0.848 54.031 54.840 0.066 0.000 0.818 190 L CB 2.447 44.451 42.059 -0.091 0.000 1.354 190 L HN 0.394 nan 8.230 nan 0.000 0.415 191 Q N 0.835 120.757 119.800 0.203 0.000 2.462 191 Q HA 0.454 4.794 4.340 -0.000 0.000 0.285 191 Q C -0.933 175.115 176.000 0.079 0.000 1.035 191 Q CA -0.906 54.982 55.803 0.142 0.000 0.799 191 Q CB 1.974 30.740 28.738 0.047 0.000 1.452 191 Q HN 0.580 nan 8.270 nan 0.000 0.404 192 N N 0.130 118.773 118.700 -0.095 0.000 2.754 192 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 192 N C -0.696 174.808 175.510 -0.009 0.000 1.093 192 N CA 1.433 54.425 53.050 -0.097 0.000 0.699 192 N CB -1.598 36.870 38.487 -0.032 0.000 1.016 192 N HN 0.814 nan 8.380 nan 0.000 0.552 193 Y N -1.563 118.760 120.300 0.039 0.000 2.524 193 Y HA 0.311 4.861 4.550 0.000 0.000 0.266 193 Y C 1.177 177.151 175.900 0.124 0.000 1.180 193 Y CA -0.161 57.996 58.100 0.096 0.000 1.244 193 Y CB -0.200 38.300 38.460 0.067 0.000 1.125 193 Y HN 0.084 nan 8.280 nan 0.000 0.524 194 T N -2.506 112.009 114.554 -0.064 0.000 2.899 194 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 194 T C 1.229 175.986 174.700 0.095 0.000 1.004 194 T CA -0.601 61.513 62.100 0.023 0.000 1.043 194 T CB 1.388 70.198 68.868 -0.096 0.000 1.013 194 T HN 0.303 nan 8.240 nan 0.000 0.518 195 I N 0.557 121.203 120.570 0.127 0.000 2.118 195 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 195 I C 2.867 179.016 176.117 0.054 0.000 1.070 195 I CA 2.104 63.595 61.300 0.318 0.000 1.327 195 I CB -0.434 37.773 38.000 0.346 0.000 1.034 195 I HN 0.907 nan 8.210 nan 0.000 0.405 196 E N 0.921 120.886 120.200 -0.392 0.000 2.110 196 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 196 E C 1.639 178.077 176.600 -0.270 0.000 0.988 196 E CA 1.460 57.518 56.400 -0.569 0.000 0.804 196 E CB 0.051 29.240 29.700 -0.851 0.000 0.745 196 E HN 0.432 nan 8.360 nan 0.000 0.458 197 D N 0.303 120.596 120.400 -0.178 0.000 2.117 197 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 197 D C 2.170 178.422 176.300 -0.080 0.000 0.982 197 D CA 1.685 55.611 54.000 -0.124 0.000 0.828 197 D CB -0.152 40.574 40.800 -0.124 0.000 0.967 197 D HN 0.318 nan 8.370 nan 0.000 0.464 198 V N -0.374 119.546 119.914 0.009 0.000 2.427 198 V HA -0.060 4.060 4.120 -0.000 0.000 0.248 198 V C 2.334 178.299 176.094 -0.215 0.000 1.051 198 V CA 1.651 63.960 62.300 0.015 0.000 1.048 198 V CB -0.981 30.992 31.823 0.249 0.000 0.666 198 V HN 0.096 nan 8.190 nan 0.000 0.456 199 A N 1.169 123.743 122.820 -0.411 0.000 1.902 199 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 199 A C 2.091 179.424 177.584 -0.419 0.000 1.181 199 A CA 2.282 53.802 52.037 -0.863 0.000 0.623 199 A CB -1.107 17.273 19.000 -1.033 0.000 0.818 199 A HN 0.716 nan 8.150 nan 0.000 0.443 200 N N -0.298 118.251 118.700 -0.252 0.000 2.142 200 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 200 N C 1.747 177.205 175.510 -0.088 0.000 1.023 200 N CA 0.871 53.846 53.050 -0.125 0.000 0.852 200 N CB -0.136 38.288 38.487 -0.105 0.000 0.998 200 N HN 0.333 nan 8.380 nan 0.000 0.424 201 L N 1.807 122.965 121.223 -0.109 0.000 1.989 201 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 201 L C 1.935 178.745 176.870 -0.100 0.000 1.071 201 L CA 1.657 56.443 54.840 -0.090 0.000 0.749 201 L CB -0.834 41.192 42.059 -0.055 0.000 0.890 201 L HN 0.237 nan 8.230 nan 0.000 0.431 202 I N -0.804 119.713 120.570 -0.089 0.000 2.179 202 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 202 I C 2.546 178.659 176.117 -0.006 0.000 1.088 202 I CA 1.450 62.745 61.300 -0.007 0.000 1.357 202 I CB -0.474 37.502 38.000 -0.041 0.000 1.051 202 I HN 0.411 nan 8.210 nan 0.000 0.409 203 H N 0.908 119.893 119.070 -0.142 0.000 2.353 203 H HA -0.236 4.320 4.556 -0.000 0.000 0.300 203 H C 2.236 177.494 175.328 -0.117 0.000 1.090 203 H CA 2.107 58.085 56.048 -0.117 0.000 1.327 203 H CB -0.076 29.599 29.762 -0.144 0.000 1.383 203 H HN 0.316 nan 8.280 nan 0.000 0.508 204 Q N 0.116 119.793 119.800 -0.205 0.000 2.119 204 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 204 Q C 1.815 177.627 176.000 -0.312 0.000 0.972 204 Q CA 1.528 57.173 55.803 -0.264 0.000 0.847 204 Q CB 0.130 28.772 28.738 -0.161 0.000 0.903 204 Q HN 0.471 nan 8.270 nan 0.000 0.433 205 K N -1.095 119.065 120.400 -0.400 0.000 2.166 205 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 205 K C 0.766 176.886 176.600 -0.800 0.000 1.052 205 K CA 0.892 56.760 56.287 -0.698 0.000 0.969 205 K CB 0.384 32.230 32.500 -1.090 0.000 0.761 205 K HN 0.247 nan 8.250 nan 0.000 0.459 206 Y N -0.487 119.768 120.300 -0.075 0.000 2.527 206 Y HA 0.286 4.836 4.550 -0.000 0.000 0.247 206 Y C 0.877 176.741 175.900 -0.060 0.000 1.138 206 Y CA -0.103 57.965 58.100 -0.054 0.000 1.228 206 Y CB 0.990 39.435 38.460 -0.025 0.000 1.252 206 Y HN 0.179 nan 8.280 nan 0.000 0.531 207 G N 1.163 109.943 108.800 -0.033 0.000 2.568 207 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 207 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 207 G C -0.520 174.457 174.900 0.128 0.000 1.321 207 G CA -0.825 44.254 45.100 -0.036 0.000 0.893 207 G HN 0.113 nan 8.290 nan 0.000 0.569 208 K N 0.345 120.834 120.400 0.147 0.000 2.154 208 K HA 0.612 4.931 4.320 -0.000 0.000 0.264 208 K C 0.848 177.508 176.600 0.100 0.000 1.008 208 K CA 0.112 56.485 56.287 0.143 0.000 0.937 208 K CB 1.371 33.933 32.500 0.103 0.000 1.002 208 K HN 0.734 nan 8.250 nan 0.000 0.469 209 I N -1.125 119.503 120.570 0.096 0.000 3.217 209 I HA 0.369 4.539 4.170 -0.000 0.000 0.308 209 I C 0.227 176.386 176.117 0.070 0.000 1.091 209 I CA -0.860 60.495 61.300 0.091 0.000 1.013 209 I CB 1.564 39.644 38.000 0.134 0.000 1.250 209 I HN 0.624 nan 8.210 nan 0.000 0.496 210 N N 1.581 120.315 118.700 0.057 0.000 2.081 210 N HA 0.287 5.027 4.740 -0.000 0.000 0.230 210 N C -0.850 174.676 175.510 0.027 0.000 1.351 210 N CA -0.188 52.884 53.050 0.036 0.000 0.840 210 N CB 0.700 39.200 38.487 0.020 0.000 1.189 210 N HN 0.724 nan 8.380 nan 0.000 0.503 211 M N 1.301 120.926 119.600 0.041 0.000 2.271 211 M HA 0.389 4.869 4.480 -0.000 0.000 0.285 211 M C -2.017 174.306 176.300 0.039 0.000 1.059 211 M CA -0.736 54.577 55.300 0.021 0.000 0.940 211 M CB 2.981 35.583 32.600 0.003 0.000 1.636 211 M HN -0.000 nan 8.290 nan 0.000 0.460 212 L N 4.265 125.493 121.223 0.009 0.000 2.385 212 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 212 L C -1.660 175.174 176.870 -0.060 0.000 0.990 212 L CA -0.577 54.253 54.840 -0.016 0.000 0.821 212 L CB 2.191 44.237 42.059 -0.023 0.000 1.279 212 L HN 0.504 nan 8.230 nan 0.000 0.412 213 V N 4.704 124.545 119.914 -0.120 0.000 2.443 213 V HA 0.351 4.471 4.120 -0.000 0.000 0.293 213 V C -0.784 175.222 176.094 -0.147 0.000 1.021 213 V CA -0.615 61.614 62.300 -0.118 0.000 0.848 213 V CB 1.353 33.099 31.823 -0.129 0.000 0.998 213 V HN 0.767 nan 8.190 nan 0.000 0.424 214 H N 3.929 122.906 119.070 -0.156 0.000 2.690 214 H HA 0.406 4.962 4.556 -0.000 0.000 0.289 214 H C -0.217 175.047 175.328 -0.107 0.000 1.089 214 H CA 0.095 56.063 56.048 -0.133 0.000 1.299 214 H CB 1.539 31.247 29.762 -0.090 0.000 1.405 214 H HN 0.599 nan 8.280 nan 0.000 0.463 215 S N 6.820 122.377 115.700 -0.238 0.000 2.617 215 S HA 0.277 4.747 4.470 -0.000 0.000 0.237 215 S C -0.999 173.494 174.600 -0.178 0.000 1.142 215 S CA -0.720 57.404 58.200 -0.126 0.000 1.167 215 S CB -0.968 62.169 63.200 -0.105 0.000 1.068 215 S HN 0.619 nan 8.310 nan 0.000 0.470 216 L N -0.210 120.838 121.223 -0.291 0.000 2.409 216 L HA 1.118 5.458 4.340 -0.000 0.000 0.262 216 L C -0.772 176.020 176.870 -0.130 0.000 0.992 216 L CA -0.901 53.794 54.840 -0.242 0.000 0.817 216 L CB 1.639 43.508 42.059 -0.317 0.000 1.350 216 L HN 0.096 nan 8.230 nan 0.000 0.411 217 A N 1.910 124.653 122.820 -0.128 0.000 2.572 217 A HA 0.874 5.194 4.320 -0.000 0.000 0.295 217 A C -1.457 176.022 177.584 -0.174 0.000 1.072 217 A CA -0.444 51.539 52.037 -0.090 0.000 0.691 217 A CB 1.744 20.729 19.000 -0.025 0.000 1.291 217 A HN 0.943 nan 8.150 nan 0.000 0.404 218 N N -0.784 117.816 118.700 -0.166 0.000 2.635 218 N HA 0.597 5.337 4.740 -0.000 0.000 0.260 218 N C -1.336 174.082 175.510 -0.153 0.000 1.078 218 N CA 0.545 53.475 53.050 -0.200 0.000 1.012 218 N CB 1.830 40.136 38.487 -0.303 0.000 1.677 218 N HN 1.452 nan 8.380 nan 0.000 0.514 219 A N 2.824 125.562 122.820 -0.138 0.000 2.429 219 A HA 0.393 4.713 4.320 -0.000 0.000 0.289 219 A C 0.467 178.001 177.584 -0.082 0.000 1.043 219 A CA -0.617 51.350 52.037 -0.117 0.000 0.722 219 A CB 1.106 20.015 19.000 -0.152 0.000 1.243 219 A HN 0.728 nan 8.150 nan 0.000 0.415 220 K N 0.910 121.280 120.400 -0.049 0.000 2.103 220 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 220 K C 0.337 176.924 176.600 -0.021 0.000 1.048 220 K CA 1.838 58.114 56.287 -0.019 0.000 0.930 220 K CB 0.165 32.665 32.500 0.001 0.000 0.716 220 K HN 0.798 nan 8.250 nan 0.000 0.444 221 E N 0.662 120.845 120.200 -0.029 0.000 2.499 221 E HA 0.011 4.361 4.350 -0.000 0.000 0.207 221 E C 0.759 177.327 176.600 -0.054 0.000 1.034 221 E CA -0.200 56.185 56.400 -0.026 0.000 1.098 221 E CB 0.801 30.499 29.700 -0.004 0.000 1.148 221 E HN -0.028 nan 8.360 nan 0.000 0.447 222 V N 0.982 120.844 119.914 -0.088 0.000 2.660 222 V HA -0.312 3.808 4.120 -0.000 0.000 0.257 222 V C 1.776 177.798 176.094 -0.119 0.000 1.088 222 V CA 1.972 64.185 62.300 -0.146 0.000 1.106 222 V CB -0.126 31.587 31.823 -0.185 0.000 0.686 222 V HN 0.428 nan 8.190 nan 0.000 0.481 223 Q N -0.485 119.276 119.800 -0.066 0.000 2.311 223 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 223 Q C 0.685 176.668 176.000 -0.028 0.000 0.954 223 Q CA 0.553 56.333 55.803 -0.039 0.000 0.885 223 Q CB 0.177 28.907 28.738 -0.014 0.000 0.963 223 Q HN 0.605 nan 8.270 nan 0.000 0.471 224 K N 2.018 122.402 120.400 -0.027 0.000 2.087 224 K HA 0.092 4.412 4.320 -0.000 0.000 0.255 224 K C -0.460 176.131 176.600 -0.015 0.000 0.988 224 K CA -0.573 55.707 56.287 -0.012 0.000 0.915 224 K CB 0.676 33.174 32.500 -0.002 0.000 1.043 224 K HN 0.005 nan 8.250 nan 0.000 0.457 225 D N 0.602 121.001 120.400 -0.002 0.000 2.354 225 D HA -0.015 4.625 4.640 -0.000 0.000 0.247 225 D C 1.088 177.398 176.300 0.018 0.000 1.138 225 D CA -0.486 53.517 54.000 0.005 0.000 0.958 225 D CB 0.614 41.420 40.800 0.011 0.000 1.144 225 D HN 0.320 nan 8.370 nan 0.000 0.458 226 L N 0.000 121.242 121.223 0.032 0.000 2.021 226 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 226 L C 2.305 179.197 176.870 0.036 0.000 1.074 226 L CA 1.352 56.225 54.840 0.055 0.000 0.760 226 L CB -0.315 41.785 42.059 0.068 0.000 0.889 226 L HN 0.563 nan 8.230 nan 0.000 0.433 227 L N -0.450 120.785 121.223 0.019 0.000 2.127 227 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 227 L C 1.183 178.053 176.870 0.001 0.000 1.089 227 L CA 1.657 56.500 54.840 0.004 0.000 0.757 227 L CB -0.244 41.817 42.059 0.004 0.000 0.899 227 L HN 0.446 nan 8.230 nan 0.000 0.434 228 N N -1.691 117.013 118.700 0.008 0.000 2.251 228 N HA 0.037 4.777 4.740 -0.000 0.000 0.217 228 N C -0.391 175.126 175.510 0.012 0.000 1.124 228 N CA -0.221 52.832 53.050 0.006 0.000 0.843 228 N CB 0.574 39.065 38.487 0.006 0.000 1.024 228 N HN 0.060 nan 8.380 nan 0.000 0.501 229 T N 0.631 115.199 114.554 0.023 0.000 2.817 229 T HA 0.202 4.552 4.350 -0.000 0.000 0.293 229 T C 0.622 175.343 174.700 0.035 0.000 0.964 229 T CA -0.635 61.491 62.100 0.043 0.000 1.085 229 T CB 1.113 70.036 68.868 0.092 0.000 0.921 229 T HN 0.167 nan 8.240 nan 0.000 0.502 230 S N 3.136 118.858 115.700 0.037 0.000 2.614 230 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 230 S C 1.403 176.030 174.600 0.045 0.000 1.303 230 S CA -0.825 57.390 58.200 0.025 0.000 1.000 230 S CB 0.976 64.190 63.200 0.023 0.000 0.935 230 S HN 0.772 nan 8.310 nan 0.000 0.551 231 R N 0.955 121.464 120.500 0.016 0.000 2.081 231 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 231 R C 2.332 178.682 176.300 0.083 0.000 1.131 231 R CA 1.743 57.857 56.100 0.023 0.000 0.960 231 R CB -0.403 29.892 30.300 -0.009 0.000 0.856 231 R HN 0.853 nan 8.270 nan 0.000 0.436 232 K N -0.627 119.806 120.400 0.055 0.000 2.057 232 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 232 K C 1.922 178.559 176.600 0.061 0.000 1.049 232 K CA 1.736 58.054 56.287 0.051 0.000 0.931 232 K CB -0.357 32.162 32.500 0.032 0.000 0.714 232 K HN 0.337 nan 8.250 nan 0.000 0.440 233 G N -0.153 108.687 108.800 0.065 0.000 2.408 233 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 233 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 233 G C 1.379 176.325 174.900 0.076 0.000 1.150 233 G CA 0.778 45.910 45.100 0.053 0.000 0.776 233 G HN 0.440 nan 8.290 nan 0.000 0.542 234 Y N 1.132 121.422 120.300 -0.017 0.000 2.114 234 Y HA -0.059 4.491 4.550 -0.000 0.000 0.284 234 Y C 2.616 178.510 175.900 -0.011 0.000 1.143 234 Y CA 1.497 59.588 58.100 -0.015 0.000 1.135 234 Y CB -0.206 38.248 38.460 -0.010 0.000 0.980 234 Y HN 0.084 nan 8.280 nan 0.000 0.499 235 L N -0.007 121.332 121.223 0.192 0.000 2.131 235 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 235 L C 2.089 178.958 176.870 -0.003 0.000 1.092 235 L CA 1.799 56.691 54.840 0.087 0.000 0.759 235 L CB -0.664 41.454 42.059 0.098 0.000 0.903 235 L HN 0.321 nan 8.230 nan 0.000 0.435 236 D N 0.164 120.562 120.400 -0.003 0.000 2.097 236 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 236 D C 2.221 178.483 176.300 -0.063 0.000 0.989 236 D CA 1.314 55.298 54.000 -0.027 0.000 0.827 236 D CB 0.161 40.952 40.800 -0.016 0.000 0.966 236 D HN 0.241 nan 8.370 nan 0.000 0.456 237 A N 0.060 122.822 122.820 -0.096 0.000 1.902 237 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 237 A C 2.339 179.847 177.584 -0.127 0.000 1.181 237 A CA 1.112 53.070 52.037 -0.133 0.000 0.623 237 A CB -0.869 18.021 19.000 -0.185 0.000 0.818 237 A HN 0.382 nan 8.150 nan 0.000 0.443 238 L N -1.016 120.113 121.223 -0.156 0.000 2.093 238 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 238 L C 2.926 179.797 176.870 0.003 0.000 1.085 238 L CA 1.356 56.136 54.840 -0.101 0.000 0.755 238 L CB -0.357 41.623 42.059 -0.130 0.000 0.904 238 L HN 0.494 nan 8.230 nan 0.000 0.435 239 S N -0.098 115.604 115.700 0.003 0.000 2.348 239 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 239 S C 2.043 176.686 174.600 0.072 0.000 1.033 239 S CA 1.583 59.816 58.200 0.055 0.000 1.010 239 S CB 0.055 63.254 63.200 -0.001 0.000 0.891 239 S HN 0.208 nan 8.310 nan 0.000 0.442 240 K N 1.014 121.411 120.400 -0.005 0.000 2.062 240 K HA 0.195 4.515 4.320 -0.000 0.000 0.205 240 K C 2.292 178.897 176.600 0.008 0.000 1.051 240 K CA 1.513 57.778 56.287 -0.036 0.000 0.941 240 K CB -0.278 32.151 32.500 -0.117 0.000 0.719 240 K HN 0.298 nan 8.250 nan 0.000 0.440 241 S N -0.613 115.092 115.700 0.008 0.000 2.486 241 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 241 S C 1.525 176.173 174.600 0.079 0.000 1.011 241 S CA 0.455 58.688 58.200 0.055 0.000 0.921 241 S CB 0.361 63.561 63.200 0.000 0.000 0.785 241 S HN 0.109 nan 8.310 nan 0.000 0.517 242 S N -0.001 115.728 115.700 0.048 0.000 2.811 242 S HA 0.201 4.671 4.470 -0.000 0.000 0.237 242 S C 1.414 176.032 174.600 0.030 0.000 1.038 242 S CA -0.227 57.981 58.200 0.014 0.000 0.881 242 S CB -0.620 62.589 63.200 0.014 0.000 0.815 242 S HN 0.468 nan 8.310 nan 0.000 0.582 243 Y N 3.876 124.179 120.300 0.005 0.000 2.256 243 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 243 Y C 2.571 178.511 175.900 0.067 0.000 1.155 243 Y CA 1.363 59.479 58.100 0.027 0.000 1.203 243 Y CB -0.573 37.904 38.460 0.029 0.000 0.980 243 Y HN 0.387 nan 8.280 nan 0.000 0.530 244 S N -0.301 115.442 115.700 0.072 0.000 2.402 244 S HA -0.256 4.214 4.470 -0.000 0.000 0.233 244 S C 1.967 176.617 174.600 0.083 0.000 1.030 244 S CA 1.454 59.723 58.200 0.116 0.000 1.003 244 S CB -1.099 62.241 63.200 0.235 0.000 0.813 244 S HN 0.475 nan 8.310 nan 0.000 0.477 245 L N 1.548 122.740 121.223 -0.051 0.000 2.056 245 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 245 L C 2.231 179.006 176.870 -0.159 0.000 1.078 245 L CA 1.419 56.151 54.840 -0.179 0.000 0.749 245 L CB -0.637 41.134 42.059 -0.480 0.000 0.901 245 L HN 0.354 nan 8.230 nan 0.000 0.433 246 I N -1.174 119.231 120.570 -0.276 0.000 2.179 246 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 246 I C 2.665 178.608 176.117 -0.290 0.000 1.088 246 I CA 1.589 62.710 61.300 -0.298 0.000 1.357 246 I CB -0.584 37.163 38.000 -0.422 0.000 1.051 246 I HN 0.328 nan 8.210 nan 0.000 0.409 247 S N 0.806 116.250 115.700 -0.426 0.000 2.368 247 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 247 S C 2.091 176.793 174.600 0.169 0.000 1.030 247 S CA 1.139 59.274 58.200 -0.108 0.000 0.999 247 S CB -0.274 62.945 63.200 0.032 0.000 0.844 247 S HN 0.307 nan 8.310 nan 0.000 0.459 248 L N 0.606 121.927 121.223 0.163 0.000 2.042 248 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 248 L C 2.661 179.660 176.870 0.215 0.000 1.076 248 L CA 1.406 56.390 54.840 0.241 0.000 0.749 248 L CB -0.548 41.579 42.059 0.113 0.000 0.893 248 L HN 0.481 nan 8.230 nan 0.000 0.432 249 C N -0.705 118.640 119.300 0.076 0.000 2.446 249 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 249 C C 2.817 177.819 174.990 0.021 0.000 1.275 249 C CA 0.811 59.856 59.018 0.046 0.000 1.727 249 C CB -0.689 27.049 27.740 -0.003 0.000 2.010 249 C HN 0.470 nan 8.230 nan 0.000 0.486 250 K N -0.335 120.037 120.400 -0.047 0.000 2.063 250 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 250 K C 1.732 178.197 176.600 -0.224 0.000 1.048 250 K CA 1.969 58.143 56.287 -0.187 0.000 0.928 250 K CB -0.275 32.026 32.500 -0.331 0.000 0.713 250 K HN 0.569 nan 8.250 nan 0.000 0.442 251 Y N -0.982 119.375 120.300 0.096 0.000 2.347 251 Y HA 0.045 4.595 4.550 -0.000 0.000 0.294 251 Y C 1.763 177.651 175.900 -0.020 0.000 1.117 251 Y CA 0.650 58.781 58.100 0.051 0.000 1.184 251 Y CB -0.080 38.441 38.460 0.101 0.000 1.047 251 Y HN -0.012 nan 8.280 nan 0.000 0.546 252 F N -1.904 118.091 119.950 0.076 0.000 2.558 252 F HA -0.074 4.453 4.527 0.000 0.000 0.298 252 F C 2.255 178.001 175.800 -0.090 0.000 1.119 252 F CA 0.367 58.363 58.000 -0.006 0.000 1.451 252 F CB -0.192 38.820 39.000 0.021 0.000 1.091 252 F HN -0.168 nan 8.300 nan 0.000 0.563 253 V N 0.513 120.424 119.914 -0.006 0.000 2.720 253 V HA -0.299 3.821 4.120 -0.000 0.000 0.256 253 V C 1.562 177.488 176.094 -0.281 0.000 1.082 253 V CA 2.182 64.351 62.300 -0.218 0.000 1.101 253 V CB -0.588 30.964 31.823 -0.452 0.000 0.693 253 V HN 0.394 nan 8.190 nan 0.000 0.479 254 N N 0.232 118.800 118.700 -0.220 0.000 2.331 254 N HA -0.005 4.735 4.740 -0.000 0.000 0.180 254 N C 1.415 176.769 175.510 -0.260 0.000 1.019 254 N CA 1.502 54.416 53.050 -0.228 0.000 0.881 254 N CB -0.078 38.292 38.487 -0.194 0.000 0.972 254 N HN 0.729 nan 8.380 nan 0.000 0.435 255 I N -2.497 117.927 120.570 -0.244 0.000 3.914 255 I HA 0.320 4.490 4.170 -0.000 0.000 0.333 255 I C -0.439 175.641 176.117 -0.061 0.000 1.449 255 I CA -0.204 60.961 61.300 -0.225 0.000 1.135 255 I CB 0.131 37.976 38.000 -0.259 0.000 1.073 255 I HN -0.117 nan 8.210 nan 0.000 0.401 256 M N 1.311 120.875 119.600 -0.059 0.000 2.578 256 M HA 0.501 4.981 4.480 -0.000 0.000 0.321 256 M C -0.304 175.986 176.300 -0.017 0.000 1.182 256 M CA -0.529 54.766 55.300 -0.008 0.000 0.965 256 M CB 2.323 34.924 32.600 0.001 0.000 1.694 256 M HN 0.021 nan 8.290 nan 0.000 0.461 257 K N 1.506 121.912 120.400 0.010 0.000 2.098 257 K HA 0.463 4.783 4.320 -0.000 0.000 0.257 257 K C -2.469 174.141 176.600 0.016 0.000 0.999 257 K CA -1.603 54.692 56.287 0.014 0.000 0.924 257 K CB 0.287 32.800 32.500 0.022 0.000 1.028 257 K HN 0.254 nan 8.250 nan 0.000 0.466 258 P HA -0.041 nan 4.420 nan 0.000 0.268 258 P C -0.808 176.507 177.300 0.025 0.000 1.208 258 P CA 0.325 63.448 63.100 0.038 0.000 0.777 258 P CB 0.417 32.140 31.700 0.039 0.000 0.875 259 Q N -2.062 117.753 119.800 0.026 0.000 2.452 259 Q HA -0.187 4.153 4.340 -0.000 0.000 0.248 259 Q C 0.109 176.110 176.000 0.001 0.000 0.874 259 Q CA 0.762 56.570 55.803 0.010 0.000 1.208 259 Q CB -2.244 26.496 28.738 0.003 0.000 1.569 259 Q HN 0.700 nan 8.270 nan 0.000 0.579 260 S N -1.133 114.572 115.700 0.008 0.000 2.634 260 S HA 0.618 5.088 4.470 -0.000 0.000 0.261 260 S C 0.124 174.720 174.600 -0.006 0.000 1.271 260 S CA -0.191 58.010 58.200 0.003 0.000 0.985 260 S CB 2.259 65.467 63.200 0.014 0.000 0.968 260 S HN 0.235 nan 8.310 nan 0.000 0.568 261 S N -0.410 115.282 115.700 -0.014 0.000 2.548 261 S HA 0.725 5.195 4.470 -0.000 0.000 0.286 261 S C -1.151 173.436 174.600 -0.022 0.000 1.098 261 S CA -0.910 57.273 58.200 -0.027 0.000 0.930 261 S CB 0.353 63.519 63.200 -0.056 0.000 1.070 261 S HN 0.666 nan 8.310 nan 0.000 0.480 262 I N 4.555 125.110 120.570 -0.025 0.000 2.608 262 I HA 0.625 4.795 4.170 -0.000 0.000 0.295 262 I C -0.619 175.476 176.117 -0.037 0.000 1.049 262 I CA -0.931 60.353 61.300 -0.027 0.000 1.063 262 I CB 1.936 39.925 38.000 -0.019 0.000 1.248 262 I HN 0.687 nan 8.210 nan 0.000 0.424 263 I N 1.722 122.269 120.570 -0.038 0.000 2.994 263 I HA 0.863 5.033 4.170 -0.000 0.000 0.306 263 I C -0.535 175.565 176.117 -0.029 0.000 1.195 263 I CA -0.438 60.836 61.300 -0.042 0.000 1.001 263 I CB 2.421 40.392 38.000 -0.048 0.000 1.244 263 I HN 0.626 nan 8.210 nan 0.000 0.437 264 S N 3.639 119.316 115.700 -0.038 0.000 2.685 264 S HA 0.750 5.220 4.470 -0.000 0.000 0.282 264 S C -1.396 173.186 174.600 -0.029 0.000 1.159 264 S CA -0.871 57.328 58.200 -0.002 0.000 0.833 264 S CB 1.974 65.122 63.200 -0.088 0.000 1.151 264 S HN 0.635 nan 8.310 nan 0.000 0.485 265 L N 1.488 122.716 121.223 0.008 0.000 2.329 265 L HA 0.760 5.100 4.340 -0.000 0.000 0.279 265 L C 0.351 177.221 176.870 -0.001 0.000 1.014 265 L CA -0.114 54.700 54.840 -0.043 0.000 0.814 265 L CB 1.400 43.423 42.059 -0.060 0.000 1.257 265 L HN 1.072 nan 8.230 nan 0.000 0.424 266 T N 1.796 116.334 114.554 -0.026 0.000 2.838 266 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 266 T C -1.822 172.936 174.700 0.097 0.000 1.113 266 T CA -0.288 61.828 62.100 0.027 0.000 1.008 266 T CB 1.727 70.574 68.868 -0.036 0.000 1.259 266 T HN 0.375 nan 8.240 nan 0.000 0.520 267 Y N 0.470 120.744 120.300 -0.044 0.000 2.492 267 Y HA 0.422 4.972 4.550 -0.000 0.000 0.346 267 Y C 0.768 176.654 175.900 -0.023 0.000 0.997 267 Y CA -1.038 57.029 58.100 -0.055 0.000 1.025 267 Y CB 1.507 39.896 38.460 -0.118 0.000 1.263 267 Y HN 0.925 nan 8.280 nan 0.000 0.454 268 H N 3.683 122.398 119.070 -0.591 0.000 2.539 268 H HA -0.104 4.452 4.556 -0.000 0.000 0.292 268 H C 1.714 176.781 175.328 -0.434 0.000 1.069 268 H CA 1.737 57.554 56.048 -0.385 0.000 1.244 268 H CB 0.086 29.706 29.762 -0.237 0.000 1.365 268 H HN 0.730 nan 8.280 nan 0.000 0.575 269 A N -0.440 121.966 122.820 -0.690 0.000 2.131 269 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 269 A C 2.561 180.026 177.584 -0.198 0.000 1.158 269 A CA 1.552 53.343 52.037 -0.410 0.000 0.665 269 A CB -0.723 18.017 19.000 -0.433 0.000 0.795 269 A HN 0.630 nan 8.150 nan 0.000 0.460 270 S N -1.236 114.369 115.700 -0.159 0.000 2.406 270 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 270 S C 1.755 176.289 174.600 -0.110 0.000 1.020 270 S CA 1.176 59.336 58.200 -0.068 0.000 0.965 270 S CB -0.165 63.020 63.200 -0.025 0.000 0.798 270 S HN 0.564 nan 8.310 nan 0.000 0.488 271 Q N 0.511 120.174 119.800 -0.228 0.000 2.349 271 Q HA 0.374 4.714 4.340 -0.000 0.000 0.209 271 Q C -0.013 175.805 176.000 -0.304 0.000 0.920 271 Q CA 0.799 56.453 55.803 -0.248 0.000 0.901 271 Q CB 0.196 28.787 28.738 -0.246 0.000 1.021 271 Q HN 0.416 nan 8.270 nan 0.000 0.519 272 K N 0.440 120.576 120.400 -0.440 0.000 2.426 272 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 272 K C -0.899 175.598 176.600 -0.172 0.000 0.941 272 K CA -0.829 55.293 56.287 -0.274 0.000 0.808 272 K CB 2.871 35.198 32.500 -0.289 0.000 1.265 272 K HN -0.079 nan 8.250 nan 0.000 0.432 273 V N 2.460 122.331 119.914 -0.071 0.000 2.470 273 V HA 0.294 4.414 4.120 -0.000 0.000 0.276 273 V C -0.457 175.643 176.094 0.009 0.000 1.040 273 V CA -0.383 61.904 62.300 -0.021 0.000 1.008 273 V CB 0.825 32.653 31.823 0.008 0.000 0.990 273 V HN 0.464 nan 8.190 nan 0.000 0.477 274 V N 6.492 126.430 119.914 0.039 0.000 2.376 274 V HA 0.704 4.824 4.120 -0.000 0.000 0.287 274 V C -2.588 173.589 176.094 0.139 0.000 1.015 274 V CA -2.071 60.299 62.300 0.117 0.000 0.834 274 V CB 1.322 33.258 31.823 0.188 0.000 1.001 274 V HN 0.886 nan 8.190 nan 0.000 0.428 275 P HA 0.546 nan 4.420 nan 0.000 0.271 275 P C 0.923 178.295 177.300 0.120 0.000 1.226 275 P CA 1.315 64.477 63.100 0.104 0.000 0.765 275 P CB 1.107 32.860 31.700 0.089 0.000 0.835 276 G N 2.477 111.290 108.800 0.022 0.000 2.617 276 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.197 276 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.197 276 G C -0.215 174.494 174.900 -0.318 0.000 1.017 276 G CA -0.599 44.446 45.100 -0.092 0.000 0.713 276 G HN 0.471 nan 8.290 nan 0.000 0.481 277 Y N 3.472 123.506 120.300 -0.443 0.000 2.636 277 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 277 Y C 1.176 176.978 175.900 -0.164 0.000 1.286 277 Y CA 0.306 58.174 58.100 -0.387 0.000 1.688 277 Y CB -0.090 38.243 38.460 -0.211 0.000 1.662 277 Y HN 0.386 nan 8.280 nan 0.000 0.465 278 G N 0.362 109.045 108.800 -0.194 0.000 2.782 278 G HA2 0.438 4.398 3.960 -0.000 0.000 0.201 278 G HA3 0.438 4.398 3.960 -0.000 0.000 0.201 278 G C 0.815 175.626 174.900 -0.147 0.000 1.374 278 G CA -0.453 44.580 45.100 -0.111 0.000 1.039 278 G HN 0.886 nan 8.290 nan 0.000 0.576 279 G N -2.076 106.683 108.800 -0.069 0.000 2.175 279 G HA2 0.216 4.176 3.960 -0.000 0.000 0.265 279 G HA3 0.216 4.176 3.960 -0.000 0.000 0.265 279 G C 1.496 176.363 174.900 -0.055 0.000 0.979 279 G CA 1.316 46.381 45.100 -0.058 0.000 0.663 279 G HN 2.521 nan 8.290 nan 0.000 0.533 280 G N -1.721 107.056 108.800 -0.038 0.000 2.157 280 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.239 280 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.239 280 G C 1.175 175.971 174.900 -0.172 0.000 0.982 280 G CA 1.025 46.054 45.100 -0.118 0.000 0.650 280 G HN 0.594 nan 8.290 nan 0.000 0.527 281 M N 1.627 121.129 119.600 -0.163 0.000 2.175 281 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 281 M C 2.864 179.217 176.300 0.088 0.000 1.063 281 M CA 2.354 57.552 55.300 -0.170 0.000 1.119 281 M CB -1.207 31.049 32.600 -0.573 0.000 1.377 281 M HN 0.732 nan 8.290 nan 0.000 0.415 282 S N -0.595 115.219 115.700 0.191 0.000 2.383 282 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 282 S C 2.012 176.678 174.600 0.109 0.000 1.026 282 S CA 1.515 59.873 58.200 0.263 0.000 0.981 282 S CB -0.561 62.772 63.200 0.221 0.000 0.818 282 S HN 0.409 nan 8.310 nan 0.000 0.472 283 S N 2.718 118.443 115.700 0.042 0.000 2.355 283 S HA 0.131 4.601 4.470 -0.000 0.000 0.222 283 S C 2.378 176.951 174.600 -0.045 0.000 1.031 283 S CA 0.968 59.167 58.200 -0.001 0.000 0.993 283 S CB -0.912 62.245 63.200 -0.072 0.000 0.859 283 S HN 0.781 nan 8.310 nan 0.000 0.453 284 A N 2.202 124.968 122.820 -0.089 0.000 1.902 284 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 284 A C 2.069 179.653 177.584 -0.001 0.000 1.181 284 A CA 1.311 53.307 52.037 -0.068 0.000 0.623 284 A CB -0.358 18.593 19.000 -0.081 0.000 0.818 284 A HN 0.221 nan 8.150 nan 0.000 0.443 285 K N -0.067 120.364 120.400 0.053 0.000 2.148 285 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 285 K C 2.205 178.821 176.600 0.027 0.000 1.050 285 K CA 1.234 57.560 56.287 0.066 0.000 0.942 285 K CB -0.801 31.782 32.500 0.139 0.000 0.724 285 K HN 0.462 nan 8.250 nan 0.000 0.446 286 A N 1.430 124.266 122.820 0.026 0.000 1.902 286 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 286 A C 2.408 179.998 177.584 0.010 0.000 1.181 286 A CA 1.995 54.041 52.037 0.015 0.000 0.623 286 A CB -0.538 18.475 19.000 0.022 0.000 0.818 286 A HN 0.282 nan 8.150 nan 0.000 0.443 287 A N -0.563 122.262 122.820 0.009 0.000 1.898 287 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 287 A C 2.137 179.718 177.584 -0.005 0.000 1.181 287 A CA 1.582 53.625 52.037 0.009 0.000 0.620 287 A CB -0.636 18.371 19.000 0.011 0.000 0.819 287 A HN 0.616 nan 8.150 nan 0.000 0.442 288 L N 0.079 121.290 121.223 -0.020 0.000 2.012 288 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 288 L C 2.288 179.130 176.870 -0.046 0.000 1.073 288 L CA 2.533 57.343 54.840 -0.051 0.000 0.748 288 L CB -0.491 41.532 42.059 -0.060 0.000 0.891 288 L HN 0.527 nan 8.230 nan 0.000 0.431 289 E N -1.405 118.778 120.200 -0.028 0.000 2.077 289 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 289 E C 2.274 178.866 176.600 -0.012 0.000 0.989 289 E CA 1.297 57.682 56.400 -0.025 0.000 0.800 289 E CB -0.176 29.514 29.700 -0.016 0.000 0.746 289 E HN 0.531 nan 8.360 nan 0.000 0.452 290 S N 0.615 116.313 115.700 -0.003 0.000 2.355 290 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 290 S C 1.475 176.079 174.600 0.008 0.000 1.031 290 S CA 1.385 59.588 58.200 0.005 0.000 0.993 290 S CB -0.190 63.016 63.200 0.011 0.000 0.859 290 S HN 0.146 nan 8.310 nan 0.000 0.453 291 D N 0.792 121.196 120.400 0.006 0.000 2.182 291 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 291 D C 1.999 178.303 176.300 0.008 0.000 0.986 291 D CA 1.342 55.350 54.000 0.013 0.000 0.847 291 D CB -0.880 39.918 40.800 -0.004 0.000 0.942 291 D HN 0.397 nan 8.370 nan 0.000 0.467 292 T N 0.603 115.148 114.554 -0.015 0.000 2.788 292 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 292 T C 1.982 176.686 174.700 0.007 0.000 1.044 292 T CA 0.906 62.996 62.100 -0.017 0.000 1.139 292 T CB 0.060 68.907 68.868 -0.035 0.000 0.867 292 T HN 0.176 nan 8.240 nan 0.000 0.454 293 R N 0.265 120.770 120.500 0.009 0.000 2.062 293 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 293 R C 2.551 178.870 176.300 0.032 0.000 1.136 293 R CA 1.123 57.232 56.100 0.015 0.000 0.948 293 R CB -0.733 29.569 30.300 0.002 0.000 0.845 293 R HN 0.244 nan 8.270 nan 0.000 0.430 294 V N 1.703 121.640 119.914 0.038 0.000 2.343 294 V HA -0.222 3.897 4.120 -0.000 0.000 0.247 294 V C 2.350 178.522 176.094 0.130 0.000 1.051 294 V CA 1.598 63.937 62.300 0.064 0.000 1.036 294 V CB -0.472 31.406 31.823 0.092 0.000 0.654 294 V HN 0.290 nan 8.190 nan 0.000 0.451 295 L N 0.076 121.373 121.223 0.125 0.000 2.083 295 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 295 L C 2.750 179.684 176.870 0.107 0.000 1.083 295 L CA 1.422 56.347 54.840 0.141 0.000 0.752 295 L CB -0.762 41.340 42.059 0.071 0.000 0.899 295 L HN 0.371 nan 8.230 nan 0.000 0.433 296 A N -0.491 122.372 122.820 0.072 0.000 1.908 296 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 296 A C 2.174 179.793 177.584 0.058 0.000 1.181 296 A CA 1.846 53.916 52.037 0.054 0.000 0.627 296 A CB -0.881 18.144 19.000 0.042 0.000 0.818 296 A HN 0.500 nan 8.150 nan 0.000 0.445 297 Y N 0.282 120.537 120.300 -0.075 0.000 2.114 297 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 297 Y C 2.553 178.378 175.900 -0.124 0.000 1.143 297 Y CA 2.214 60.230 58.100 -0.141 0.000 1.135 297 Y CB -0.607 37.700 38.460 -0.256 0.000 0.980 297 Y HN 0.477 nan 8.280 nan 0.000 0.499 298 H N 0.098 119.052 119.070 -0.193 0.000 2.293 298 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 298 H C 2.481 177.706 175.328 -0.172 0.000 1.082 298 H CA 2.047 57.936 56.048 -0.265 0.000 1.308 298 H CB -0.651 29.082 29.762 -0.047 0.000 1.375 298 H HN 0.382 nan 8.280 nan 0.000 0.495 299 L N -0.236 121.053 121.223 0.109 0.000 2.093 299 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 299 L C 2.801 179.711 176.870 0.066 0.000 1.085 299 L CA 1.065 56.004 54.840 0.166 0.000 0.755 299 L CB -0.683 41.464 42.059 0.147 0.000 0.904 299 L HN 0.293 nan 8.230 nan 0.000 0.435 300 G N -0.480 108.311 108.800 -0.016 0.000 2.404 300 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 300 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 300 G C 1.747 176.586 174.900 -0.102 0.000 1.174 300 G CA 0.149 45.226 45.100 -0.039 0.000 0.780 300 G HN 0.114 nan 8.290 nan 0.000 0.537 301 R N 0.609 120.979 120.500 -0.216 0.000 2.075 301 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 301 R C 2.142 178.288 176.300 -0.257 0.000 1.126 301 R CA 1.324 57.270 56.100 -0.257 0.000 0.963 301 R CB -0.952 29.082 30.300 -0.443 0.000 0.858 301 R HN 0.465 nan 8.270 nan 0.000 0.435 302 N N -1.125 117.364 118.700 -0.353 0.000 2.405 302 N HA -0.031 4.709 4.740 -0.000 0.000 0.175 302 N C 0.363 175.443 175.510 -0.717 0.000 1.051 302 N CA 0.582 53.279 53.050 -0.588 0.000 0.899 302 N CB 0.256 38.235 38.487 -0.847 0.000 1.000 302 N HN 0.196 nan 8.380 nan 0.000 0.451 303 Y N -1.142 119.130 120.300 -0.045 0.000 2.540 303 Y HA 0.318 4.868 4.550 -0.000 0.000 0.257 303 Y C 0.062 175.946 175.900 -0.027 0.000 1.090 303 Y CA -0.722 57.360 58.100 -0.031 0.000 1.242 303 Y CB 0.097 38.543 38.460 -0.023 0.000 1.325 303 Y HN -0.182 nan 8.280 nan 0.000 0.544 304 N N 0.796 119.540 118.700 0.073 0.000 2.776 304 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 304 N C -1.043 174.500 175.510 0.055 0.000 1.111 304 N CA 0.507 53.582 53.050 0.041 0.000 0.711 304 N CB -1.119 37.387 38.487 0.031 0.000 1.065 304 N HN 0.323 nan 8.380 nan 0.000 0.556 305 I N 0.521 121.140 120.570 0.081 0.000 2.412 305 I HA 0.348 4.518 4.170 -0.000 0.000 0.296 305 I C 0.699 176.836 176.117 0.034 0.000 0.987 305 I CA -0.731 60.604 61.300 0.058 0.000 1.180 305 I CB 1.563 39.607 38.000 0.073 0.000 1.340 305 I HN -0.013 nan 8.210 nan 0.000 0.455 306 R N 5.448 125.953 120.500 0.009 0.000 2.536 306 R HA 0.749 5.089 4.340 -0.000 0.000 0.279 306 R C -0.851 175.444 176.300 -0.008 0.000 1.001 306 R CA -0.808 55.289 56.100 -0.005 0.000 1.027 306 R CB 2.260 32.544 30.300 -0.027 0.000 1.096 306 R HN 0.545 nan 8.270 nan 0.000 0.502 307 I N 1.281 121.846 120.570 -0.009 0.000 2.649 307 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 307 I C -1.636 174.468 176.117 -0.022 0.000 1.222 307 I CA -0.515 60.775 61.300 -0.016 0.000 1.046 307 I CB 1.687 39.683 38.000 -0.007 0.000 1.272 307 I HN 0.647 nan 8.210 nan 0.000 0.425 308 N N 3.596 122.276 118.700 -0.033 0.000 2.571 308 N HA 0.482 5.222 4.740 -0.000 0.000 0.273 308 N C -1.479 174.002 175.510 -0.049 0.000 1.340 308 N CA -0.532 52.497 53.050 -0.034 0.000 0.789 308 N CB 2.474 40.943 38.487 -0.030 0.000 1.514 308 N HN 0.479 nan 8.380 nan 0.000 0.499 309 T N 0.383 114.903 114.554 -0.056 0.000 2.893 309 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 309 T C -0.914 173.726 174.700 -0.101 0.000 1.027 309 T CA -0.506 61.548 62.100 -0.077 0.000 0.988 309 T CB 0.638 69.456 68.868 -0.083 0.000 1.043 309 T HN 0.272 nan 8.240 nan 0.000 0.461 310 I N 3.331 123.830 120.570 -0.117 0.000 2.321 310 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 310 I C 0.407 176.399 176.117 -0.207 0.000 0.998 310 I CA -0.561 60.648 61.300 -0.151 0.000 1.227 310 I CB 1.804 39.717 38.000 -0.145 0.000 1.368 310 I HN 0.464 nan 8.210 nan 0.000 0.466 311 S N 5.774 121.286 115.700 -0.313 0.000 2.415 311 S HA 0.612 5.082 4.470 -0.000 0.000 0.313 311 S C 0.084 174.566 174.600 -0.197 0.000 1.067 311 S CA -0.575 57.402 58.200 -0.372 0.000 1.099 311 S CB 0.162 62.775 63.200 -0.978 0.000 0.991 311 S HN 0.660 nan 8.310 nan 0.000 0.491 312 A N 3.917 126.680 122.820 -0.094 0.000 2.271 312 A HA 0.817 5.137 4.320 -0.000 0.000 0.288 312 A C 0.819 178.517 177.584 0.189 0.000 1.094 312 A CA -0.281 51.732 52.037 -0.040 0.000 0.828 312 A CB 0.247 19.040 19.000 -0.344 0.000 1.091 312 A HN 0.839 nan 8.150 nan 0.000 0.493 313 G N -0.622 108.302 108.800 0.207 0.000 2.543 313 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 313 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 313 G C -2.770 172.270 174.900 0.234 0.000 1.310 313 G CA -1.418 43.833 45.100 0.252 0.000 1.025 313 G HN 0.546 nan 8.290 nan 0.000 0.502 314 P HA 0.313 nan 4.420 nan 0.000 0.268 314 P C -0.849 176.445 177.300 -0.010 0.000 1.204 314 P CA -0.108 62.991 63.100 -0.002 0.000 0.768 314 P CB 0.972 32.628 31.700 -0.075 0.000 0.842 315 L N 2.501 123.671 121.223 -0.089 0.000 2.476 315 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 315 L C -0.165 176.593 176.870 -0.188 0.000 0.965 315 L CA -0.635 54.087 54.840 -0.197 0.000 0.845 315 L CB 1.850 43.596 42.059 -0.521 0.000 1.259 315 L HN 0.128 nan 8.230 nan 0.000 0.403 316 K N 3.395 123.701 120.400 -0.157 0.000 2.054 316 K HA 0.327 4.647 4.320 -0.000 0.000 0.242 316 K C -0.316 176.208 176.600 -0.126 0.000 1.157 316 K CA 0.110 56.321 56.287 -0.126 0.000 1.079 316 K CB -0.044 32.391 32.500 -0.107 0.000 1.331 316 K HN 0.764 nan 8.250 nan 0.000 0.317 317 S N 1.598 117.223 115.700 -0.125 0.000 2.759 317 S HA 0.332 4.802 4.470 -0.000 0.000 0.310 317 S C 1.034 175.597 174.600 -0.061 0.000 1.123 317 S CA -1.008 57.124 58.200 -0.114 0.000 0.959 317 S CB 1.625 64.733 63.200 -0.154 0.000 1.172 317 S HN 0.622 nan 8.310 nan 0.000 0.539 318 R N -0.024 120.449 120.500 -0.045 0.000 2.070 318 R HA -0.084 4.256 4.340 -0.000 0.000 0.233 318 R C 2.461 178.757 176.300 -0.007 0.000 1.137 318 R CA 1.661 57.753 56.100 -0.014 0.000 0.945 318 R CB -1.190 29.113 30.300 0.004 0.000 0.845 318 R HN 0.826 nan 8.270 nan 0.000 0.430 319 A N 0.652 123.461 122.820 -0.018 0.000 1.917 319 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 319 A C 2.333 179.921 177.584 0.006 0.000 1.182 319 A CA 2.042 54.068 52.037 -0.019 0.000 0.633 319 A CB -0.851 18.131 19.000 -0.030 0.000 0.819 319 A HN 0.573 nan 8.150 nan 0.000 0.448 320 A N -1.243 121.587 122.820 0.017 0.000 1.855 320 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 320 A C 2.272 179.903 177.584 0.080 0.000 1.191 320 A CA 2.233 54.310 52.037 0.067 0.000 0.613 320 A CB -1.418 17.592 19.000 0.017 0.000 0.829 320 A HN 0.426 nan 8.150 nan 0.000 0.442 321 T N 0.440 115.011 114.554 0.028 0.000 2.822 321 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 321 T C 1.535 176.265 174.700 0.049 0.000 1.064 321 T CA 1.338 63.456 62.100 0.029 0.000 1.131 321 T CB -0.328 68.543 68.868 0.006 0.000 0.858 321 T HN 0.565 nan 8.240 nan 0.000 0.483 322 A N 0.039 122.883 122.820 0.041 0.000 2.476 322 A HA 0.434 4.754 4.320 -0.000 0.000 0.263 322 A C 1.595 179.194 177.584 0.026 0.000 1.342 322 A CA -0.069 51.987 52.037 0.032 0.000 0.926 322 A CB -0.589 18.422 19.000 0.017 0.000 1.019 322 A HN 0.549 nan 8.150 nan 0.000 0.515 323 I N -1.068 119.543 120.570 0.068 0.000 4.035 323 I HA 0.009 4.179 4.170 -0.000 0.000 0.321 323 I C 0.556 176.721 176.117 0.080 0.000 1.289 323 I CA -0.311 61.014 61.300 0.042 0.000 1.236 323 I CB -0.040 38.015 38.000 0.090 0.000 1.076 323 I HN 0.409 nan 8.210 nan 0.000 0.418 324 N N 3.903 122.683 118.700 0.134 0.000 2.117 324 N HA -0.245 4.495 4.740 -0.000 0.000 0.364 324 N C -0.350 175.237 175.510 0.129 0.000 1.148 324 N CA 1.228 54.361 53.050 0.139 0.000 0.752 324 N CB 0.098 38.639 38.487 0.090 0.000 0.995 324 N HN 0.309 nan 8.380 nan 0.000 0.561 367 T N -2.725 111.968 114.554 0.232 0.000 0.541 367 T HA -0.327 4.023 4.350 -0.000 0.000 0.774 367 T C 0.016 174.804 174.700 0.147 0.000 0.992 367 T CA 0.500 62.692 62.100 0.153 0.000 4.077 367 T CB -1.141 67.776 68.868 0.082 0.000 2.303 367 T HN 0.851 nan 8.240 nan 0.000 0.398 368 F N 2.562 122.563 119.950 0.084 0.000 2.120 368 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 368 F C 2.138 177.997 175.800 0.098 0.000 1.095 368 F CA 1.894 59.971 58.000 0.128 0.000 1.249 368 F CB -0.429 38.650 39.000 0.130 0.000 0.995 368 F HN 0.712 nan 8.300 nan 0.000 0.480 369 I N 0.998 121.387 120.570 -0.302 0.000 2.315 369 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 369 I C 1.986 177.878 176.117 -0.374 0.000 1.117 369 I CA 1.615 62.651 61.300 -0.440 0.000 1.404 369 I CB -0.820 37.080 38.000 -0.166 0.000 1.071 369 I HN 0.151 nan 8.210 nan 0.000 0.419 370 D N -0.898 119.286 120.400 -0.360 0.000 2.178 370 D HA -0.236 4.404 4.640 -0.000 0.000 0.202 370 D C 1.912 177.914 176.300 -0.496 0.000 0.974 370 D CA 1.184 54.872 54.000 -0.520 0.000 0.841 370 D CB -0.221 40.049 40.800 -0.885 0.000 0.953 370 D HN 0.424 nan 8.370 nan 0.000 0.478 371 Y N 1.777 121.794 120.300 -0.473 0.000 2.184 371 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 371 Y C 2.259 178.114 175.900 -0.075 0.000 1.129 371 Y CA 1.305 59.328 58.100 -0.130 0.000 1.144 371 Y CB -0.484 38.011 38.460 0.059 0.000 0.995 371 Y HN -0.081 nan 8.280 nan 0.000 0.513 372 A N 0.610 123.195 122.820 -0.393 0.000 1.902 372 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 372 A C 2.342 179.806 177.584 -0.199 0.000 1.181 372 A CA 2.017 53.827 52.037 -0.378 0.000 0.623 372 A CB -1.159 17.563 19.000 -0.464 0.000 0.818 372 A HN 0.557 nan 8.150 nan 0.000 0.443 373 I N -0.621 119.826 120.570 -0.204 0.000 2.179 373 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 373 I C 2.619 178.683 176.117 -0.090 0.000 1.088 373 I CA 1.884 63.110 61.300 -0.124 0.000 1.357 373 I CB -0.400 37.517 38.000 -0.138 0.000 1.051 373 I HN 0.579 nan 8.210 nan 0.000 0.409 374 E N 0.628 120.770 120.200 -0.097 0.000 2.077 374 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 374 E C 2.325 178.882 176.600 -0.071 0.000 0.989 374 E CA 1.527 57.896 56.400 -0.050 0.000 0.800 374 E CB -0.264 29.465 29.700 0.049 0.000 0.746 374 E HN 0.497 nan 8.360 nan 0.000 0.452 375 Y N 0.907 121.074 120.300 -0.222 0.000 2.145 375 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 375 Y C 2.719 178.582 175.900 -0.061 0.000 1.145 375 Y CA 1.999 60.007 58.100 -0.153 0.000 1.148 375 Y CB -0.550 37.706 38.460 -0.340 0.000 0.981 375 Y HN 0.077 nan 8.280 nan 0.000 0.507 376 S N -0.150 115.619 115.700 0.115 0.000 2.382 376 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 376 S C 1.773 176.349 174.600 -0.039 0.000 1.027 376 S CA 1.767 60.015 58.200 0.079 0.000 0.991 376 S CB -0.384 62.864 63.200 0.079 0.000 0.823 376 S HN 0.677 nan 8.310 nan 0.000 0.469 377 E N -0.023 120.126 120.200 -0.084 0.000 2.358 377 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 377 E C 2.061 178.545 176.600 -0.193 0.000 1.010 377 E CA 0.611 56.946 56.400 -0.108 0.000 0.856 377 E CB 0.105 29.754 29.700 -0.086 0.000 0.795 377 E HN 0.502 nan 8.360 nan 0.000 0.504 378 K N -0.405 119.789 120.400 -0.344 0.000 2.168 378 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 378 K C 1.137 177.334 176.600 -0.672 0.000 1.049 378 K CA 0.677 56.616 56.287 -0.580 0.000 0.974 378 K CB 0.282 32.242 32.500 -0.901 0.000 0.792 378 K HN 0.098 nan 8.250 nan 0.000 0.463 379 Y N 0.410 120.529 120.300 -0.303 0.000 2.458 379 Y HA 0.337 4.887 4.550 -0.000 0.000 0.254 379 Y C 0.729 176.544 175.900 -0.141 0.000 1.120 379 Y CA -0.829 57.108 58.100 -0.272 0.000 1.282 379 Y CB 0.062 38.229 38.460 -0.489 0.000 1.109 379 Y HN -0.101 nan 8.280 nan 0.000 0.526 380 A N 1.500 124.325 122.820 0.009 0.000 2.483 380 A HA 0.152 4.472 4.320 -0.000 0.000 0.238 380 A C -1.363 176.227 177.584 0.009 0.000 1.070 380 A CA -0.913 51.141 52.037 0.028 0.000 0.770 380 A CB -0.050 18.963 19.000 0.023 0.000 1.008 380 A HN 0.127 nan 8.150 nan 0.000 0.497 381 P HA -0.093 nan 4.420 nan 0.000 0.216 381 P C -0.098 177.199 177.300 -0.005 0.000 1.150 381 P CA 0.977 64.080 63.100 0.004 0.000 0.843 381 P CB 0.056 31.756 31.700 0.001 0.000 0.787 382 L N -0.552 120.668 121.223 -0.005 0.000 2.262 382 L HA 0.283 4.623 4.340 -0.000 0.000 0.288 382 L C 0.456 177.316 176.870 -0.016 0.000 1.035 382 L CA -0.228 54.607 54.840 -0.008 0.000 0.820 382 L CB 0.893 42.950 42.059 -0.002 0.000 1.204 382 L HN -0.323 nan 8.230 nan 0.000 0.424 383 R N 4.019 124.504 120.500 -0.026 0.000 2.608 383 R HA 0.357 4.697 4.340 -0.000 0.000 0.277 383 R C -0.638 175.644 176.300 -0.030 0.000 1.341 383 R CA -0.059 56.017 56.100 -0.039 0.000 1.199 383 R CB 0.023 30.292 30.300 -0.053 0.000 1.156 383 R HN 0.700 nan 8.270 nan 0.000 0.558 384 Q N 0.347 120.134 119.800 -0.022 0.000 2.522 384 Q HA 0.355 4.695 4.340 -0.000 0.000 0.285 384 Q C -1.197 174.797 176.000 -0.009 0.000 0.982 384 Q CA -1.177 54.617 55.803 -0.014 0.000 0.805 384 Q CB 1.457 30.191 28.738 -0.006 0.000 1.457 384 Q HN 0.036 nan 8.270 nan 0.000 0.394 385 K N 1.203 121.598 120.400 -0.007 0.000 2.368 385 K HA 0.198 4.518 4.320 -0.000 0.000 0.282 385 K C -0.565 176.043 176.600 0.012 0.000 1.035 385 K CA -0.436 55.849 56.287 -0.004 0.000 0.973 385 K CB 0.560 33.055 32.500 -0.008 0.000 0.957 385 K HN 0.468 nan 8.250 nan 0.000 0.474 386 L N 5.861 127.097 121.223 0.022 0.000 2.315 386 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 386 L C -0.864 176.038 176.870 0.053 0.000 1.089 386 L CA 0.214 55.085 54.840 0.051 0.000 0.833 386 L CB 0.201 42.306 42.059 0.077 0.000 1.170 386 L HN 0.450 nan 8.230 nan 0.000 0.442 387 L N 3.646 124.909 121.223 0.066 0.000 2.352 387 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 387 L C 1.485 178.428 176.870 0.123 0.000 1.034 387 L CA -0.311 54.567 54.840 0.063 0.000 0.806 387 L CB 1.623 43.715 42.059 0.054 0.000 1.244 387 L HN 0.774 nan 8.230 nan 0.000 0.447 388 S N -1.645 114.113 115.700 0.097 0.000 2.419 388 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 388 S C 1.555 176.277 174.600 0.204 0.000 1.016 388 S CA 1.271 59.583 58.200 0.186 0.000 0.974 388 S CB -0.696 62.551 63.200 0.079 0.000 0.786 388 S HN 0.881 nan 8.310 nan 0.000 0.492 389 T N -0.861 113.770 114.554 0.130 0.000 3.055 389 T HA 0.036 4.385 4.350 -0.000 0.000 0.265 389 T C 1.179 175.929 174.700 0.083 0.000 1.111 389 T CA 0.823 62.980 62.100 0.095 0.000 1.118 389 T CB -0.357 68.555 68.868 0.073 0.000 0.909 389 T HN 0.246 nan 8.240 nan 0.000 0.501 390 D N 1.286 121.743 120.400 0.095 0.000 2.149 390 D HA 0.049 4.689 4.640 -0.000 0.000 0.201 390 D C 1.750 178.089 176.300 0.065 0.000 0.972 390 D CA 0.658 54.702 54.000 0.073 0.000 0.835 390 D CB -0.110 40.735 40.800 0.075 0.000 0.966 390 D HN 0.358 nan 8.370 nan 0.000 0.476 391 I N 0.841 121.465 120.570 0.091 0.000 2.617 391 I HA -0.020 4.150 4.170 -0.000 0.000 0.256 391 I C 2.458 178.586 176.117 0.017 0.000 1.167 391 I CA 0.628 61.932 61.300 0.006 0.000 1.469 391 I CB -0.548 37.366 38.000 -0.143 0.000 1.098 391 I HN -0.052 nan 8.210 nan 0.000 0.436 392 G N -0.012 108.825 108.800 0.062 0.000 2.421 392 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 392 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 392 G C 1.815 176.736 174.900 0.035 0.000 1.171 392 G CA 1.145 46.270 45.100 0.043 0.000 0.775 392 G HN 0.496 nan 8.290 nan 0.000 0.543 393 S N 0.159 115.884 115.700 0.042 0.000 2.383 393 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 393 S C 2.262 176.907 174.600 0.076 0.000 1.026 393 S CA 1.301 59.530 58.200 0.049 0.000 0.981 393 S CB -0.338 62.883 63.200 0.035 0.000 0.818 393 S HN 0.095 nan 8.310 nan 0.000 0.472 394 V N 2.405 122.358 119.914 0.065 0.000 2.427 394 V HA -0.037 4.083 4.120 -0.000 0.000 0.248 394 V C 3.131 179.299 176.094 0.122 0.000 1.051 394 V CA 1.493 63.854 62.300 0.102 0.000 1.048 394 V CB -1.425 30.431 31.823 0.055 0.000 0.666 394 V HN 0.657 nan 8.190 nan 0.000 0.456 395 A N -0.484 122.366 122.820 0.051 0.000 1.902 395 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 395 A C 2.569 180.168 177.584 0.025 0.000 1.181 395 A CA 2.206 54.254 52.037 0.017 0.000 0.623 395 A CB -0.865 18.126 19.000 -0.015 0.000 0.818 395 A HN 0.485 nan 8.150 nan 0.000 0.443 396 S N -1.313 114.414 115.700 0.046 0.000 2.365 396 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 396 S C 1.793 176.434 174.600 0.069 0.000 1.039 396 S CA 1.899 60.126 58.200 0.044 0.000 1.033 396 S CB -0.558 62.673 63.200 0.053 0.000 0.887 396 S HN 0.648 nan 8.310 nan 0.000 0.447 397 F N 1.932 121.874 119.950 -0.013 0.000 2.102 397 F HA 0.073 4.600 4.527 0.000 0.000 0.298 397 F C 1.810 177.604 175.800 -0.010 0.000 1.105 397 F CA 1.436 59.431 58.000 -0.009 0.000 1.239 397 F CB -0.508 38.488 39.000 -0.007 0.000 0.991 397 F HN 0.201 nan 8.300 nan 0.000 0.474 398 L N -0.119 120.969 121.223 -0.225 0.000 2.201 398 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 398 L C 2.238 178.967 176.870 -0.234 0.000 1.105 398 L CA 0.851 55.510 54.840 -0.302 0.000 0.775 398 L CB -0.575 41.431 42.059 -0.088 0.000 0.913 398 L HN 0.244 nan 8.230 nan 0.000 0.440 399 L N -0.976 120.158 121.223 -0.149 0.000 2.418 399 L HA 0.009 4.349 4.340 -0.000 0.000 0.218 399 L C 1.553 178.355 176.870 -0.113 0.000 1.125 399 L CA -0.112 54.666 54.840 -0.104 0.000 0.835 399 L CB -0.188 41.836 42.059 -0.059 0.000 0.953 399 L HN 0.288 nan 8.230 nan 0.000 0.454 400 S N -1.096 114.508 115.700 -0.160 0.000 2.707 400 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 400 S C 1.068 175.569 174.600 -0.165 0.000 1.179 400 S CA -0.764 57.360 58.200 -0.127 0.000 0.992 400 S CB 1.124 64.276 63.200 -0.080 0.000 1.030 400 S HN 0.070 nan 8.310 nan 0.000 0.554 401 R N 0.340 120.780 120.500 -0.099 0.000 2.307 401 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 401 R C 1.158 177.405 176.300 -0.088 0.000 1.000 401 R CA 0.272 56.322 56.100 -0.084 0.000 1.023 401 R CB -0.272 30.005 30.300 -0.039 0.000 0.908 401 R HN 0.686 nan 8.270 nan 0.000 0.473 402 E N 0.388 120.525 120.200 -0.106 0.000 2.265 402 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 402 E C 1.075 177.616 176.600 -0.099 0.000 0.996 402 E CA 1.073 57.467 56.400 -0.011 0.000 0.832 402 E CB 0.117 29.930 29.700 0.188 0.000 0.756 402 E HN 0.218 nan 8.360 nan 0.000 0.491 403 S N 0.357 115.828 115.700 -0.380 0.000 2.562 403 S HA 0.154 4.624 4.470 -0.000 0.000 0.246 403 S C 1.345 175.846 174.600 -0.165 0.000 1.056 403 S CA -0.621 57.366 58.200 -0.354 0.000 1.042 403 S CB 0.021 62.749 63.200 -0.786 0.000 0.822 403 S HN 0.227 nan 8.310 nan 0.000 0.465 404 R N 0.749 121.190 120.500 -0.099 0.000 2.226 404 R HA -0.071 4.269 4.340 -0.000 0.000 0.246 404 R C 1.528 177.809 176.300 -0.032 0.000 1.161 404 R CA 1.629 57.695 56.100 -0.057 0.000 0.997 404 R CB -0.715 29.567 30.300 -0.031 0.000 0.870 404 R HN 0.469 nan 8.270 nan 0.000 0.465 405 A N 1.049 123.859 122.820 -0.017 0.000 2.308 405 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 405 A C 0.705 178.292 177.584 0.005 0.000 1.216 405 A CA -0.314 51.723 52.037 0.001 0.000 0.864 405 A CB 0.256 19.267 19.000 0.018 0.000 0.902 405 A HN 0.211 nan 8.150 nan 0.000 0.499 406 I N 0.113 120.677 120.570 -0.010 0.000 2.336 406 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 406 I C -0.060 176.049 176.117 -0.014 0.000 0.991 406 I CA -0.172 61.128 61.300 -0.000 0.000 1.227 406 I CB 1.856 39.863 38.000 0.011 0.000 1.366 406 I HN 0.023 nan 8.210 nan 0.000 0.466 407 T N 3.264 117.819 114.554 0.001 0.000 2.942 407 T HA 0.501 4.851 4.350 -0.000 0.000 0.327 407 T C 0.280 174.985 174.700 0.008 0.000 1.360 407 T CA 0.282 62.381 62.100 -0.001 0.000 1.055 407 T CB 1.459 70.328 68.868 0.002 0.000 1.261 407 T HN 0.988 nan 8.240 nan 0.000 0.485 408 G N 2.736 111.540 108.800 0.006 0.000 2.179 408 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 408 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 408 G C -0.070 174.834 174.900 0.006 0.000 1.010 408 G CA 0.355 45.460 45.100 0.009 0.000 0.736 408 G HN 0.687 nan 8.290 nan 0.000 0.513 409 Q N -0.260 119.542 119.800 0.004 0.000 2.215 409 Q HA 0.636 4.976 4.340 -0.000 0.000 0.256 409 Q C -0.132 175.865 176.000 -0.004 0.000 0.972 409 Q CA -0.224 55.586 55.803 0.012 0.000 0.889 409 Q CB 1.549 30.302 28.738 0.026 0.000 1.281 409 Q HN 0.172 nan 8.270 nan 0.000 0.456 410 T N 2.223 116.779 114.554 0.004 0.000 2.821 410 T HA 0.444 4.794 4.350 -0.000 0.000 0.307 410 T C 0.042 174.728 174.700 -0.023 0.000 1.034 410 T CA -0.455 61.616 62.100 -0.049 0.000 0.953 410 T CB 0.213 69.053 68.868 -0.048 0.000 0.968 410 T HN 0.238 nan 8.240 nan 0.000 0.462 411 I N 3.715 124.253 120.570 -0.054 0.000 2.331 411 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 411 I C -0.247 175.839 176.117 -0.051 0.000 0.998 411 I CA -0.986 60.323 61.300 0.015 0.000 1.267 411 I CB 0.593 38.612 38.000 0.032 0.000 1.386 411 I HN 0.602 nan 8.210 nan 0.000 0.476 412 Y N 4.991 125.281 120.300 -0.017 0.000 2.365 412 Y HA 0.310 4.860 4.550 -0.000 0.000 0.340 412 Y C 0.452 176.336 175.900 -0.026 0.000 1.016 412 Y CA -0.293 57.787 58.100 -0.033 0.000 1.196 412 Y CB 1.318 39.739 38.460 -0.064 0.000 1.167 412 Y HN 0.231 nan 8.280 nan 0.000 0.509 413 V N 4.206 124.169 119.914 0.081 0.000 2.315 413 V HA 0.192 4.312 4.120 -0.000 0.000 0.265 413 V C -0.660 175.480 176.094 0.075 0.000 1.019 413 V CA -0.604 61.728 62.300 0.054 0.000 0.824 413 V CB 0.551 32.375 31.823 0.000 0.000 1.072 413 V HN 0.879 nan 8.190 nan 0.000 0.448 414 D N 1.361 121.822 120.400 0.101 0.000 2.712 414 D HA 0.085 4.725 4.640 -0.000 0.000 0.300 414 D C 0.474 176.819 176.300 0.074 0.000 1.521 414 D CA -0.536 53.529 54.000 0.109 0.000 0.790 414 D CB -0.189 40.700 40.800 0.148 0.000 1.155 414 D HN 0.230 nan 8.370 nan 0.000 0.456 415 N N 0.797 119.529 118.700 0.053 0.000 2.708 415 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 415 N C 1.254 176.775 175.510 0.020 0.000 1.123 415 N CA 1.605 54.674 53.050 0.032 0.000 0.739 415 N CB -1.435 37.070 38.487 0.030 0.000 1.113 415 N HN 0.784 nan 8.380 nan 0.000 0.561 416 G N -0.336 108.473 108.800 0.015 0.000 2.162 416 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 416 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 416 G C 0.879 175.761 174.900 -0.030 0.000 0.976 416 G CA 0.497 45.586 45.100 -0.019 0.000 0.655 416 G HN 0.452 nan 8.290 nan 0.000 0.533 417 L N 0.996 122.222 121.223 0.005 0.000 2.081 417 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 417 L C 2.831 179.682 176.870 -0.033 0.000 1.080 417 L CA 3.042 57.901 54.840 0.032 0.000 0.754 417 L CB -0.517 41.599 42.059 0.095 0.000 0.893 417 L HN 0.733 nan 8.230 nan 0.000 0.433 418 N N 0.779 119.374 118.700 -0.176 0.000 2.430 418 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 418 N C 1.659 177.003 175.510 -0.276 0.000 1.032 418 N CA 1.688 54.491 53.050 -0.412 0.000 0.893 418 N CB -0.695 37.232 38.487 -0.933 0.000 0.957 418 N HN 0.671 nan 8.380 nan 0.000 0.442 419 I N -3.901 116.566 120.570 -0.173 0.000 3.251 419 I HA 0.161 4.331 4.170 -0.000 0.000 0.277 419 I C 0.136 176.246 176.117 -0.013 0.000 1.268 419 I CA -0.110 61.127 61.300 -0.106 0.000 1.449 419 I CB -0.171 37.776 38.000 -0.089 0.000 1.083 419 I HN -0.020 nan 8.210 nan 0.000 0.464 420 M N 0.673 120.290 119.600 0.027 0.000 2.233 420 M HA 0.161 4.641 4.480 -0.000 0.000 0.350 420 M C 0.247 176.661 176.300 0.190 0.000 1.176 420 M CA 0.013 55.369 55.300 0.093 0.000 1.150 420 M CB 0.929 33.584 32.600 0.091 0.000 1.530 420 M HN 0.203 nan 8.290 nan 0.000 0.459 421 F N 2.617 122.567 119.950 -0.001 0.000 2.522 421 F HA 0.418 4.945 4.527 -0.000 0.000 0.275 421 F C -0.191 175.606 175.800 -0.004 0.000 0.890 421 F CA 0.266 58.266 58.000 0.001 0.000 1.157 421 F CB 0.354 39.350 39.000 -0.006 0.000 1.117 421 F HN 0.357 nan 8.300 nan 0.000 0.787 422 L N 3.491 124.628 121.223 -0.144 0.000 2.313 422 L HA 0.400 4.740 4.340 -0.000 0.000 0.283 422 L C -2.124 174.641 176.870 -0.175 0.000 1.013 422 L CA -1.929 52.737 54.840 -0.289 0.000 0.816 422 L CB 1.255 43.135 42.059 -0.299 0.000 1.236 422 L HN 0.074 nan 8.230 nan 0.000 0.419 423 P HA 0.164 nan 4.420 nan 0.000 0.276 423 P C -0.430 176.741 177.300 -0.214 0.000 1.261 423 P CA -0.467 62.381 63.100 -0.420 0.000 0.800 423 P CB 1.479 32.510 31.700 -1.114 0.000 1.066 424 D N -0.503 119.871 120.400 -0.043 0.000 2.103 424 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 424 D C 0.631 176.970 176.300 0.066 0.000 0.978 424 D CA 1.342 55.374 54.000 0.054 0.000 0.829 424 D CB -0.104 40.769 40.800 0.122 0.000 0.981 424 D HN 0.504 nan 8.370 nan 0.000 0.464 425 D N 0.000 120.516 120.400 0.193 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.101 54.000 0.168 0.000 0.868 425 D CB 0.000 40.987 40.800 0.311 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683