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 2nq8_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 SRAATAINK 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 0.000 176.597 176.600 -0.004 0.000 1.382 97 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 97 E CB 0.000 29.703 29.700 0.004 0.000 0.812 98 D N 1.064 121.458 120.400 -0.010 0.000 2.302 98 D HA 0.370 5.010 4.640 0.000 0.000 0.248 98 D C 0.478 176.768 176.300 -0.018 0.000 1.094 98 D CA 0.096 54.092 54.000 -0.006 0.000 0.897 98 D CB 1.530 42.327 40.800 -0.006 0.000 1.200 98 D HN 0.063 nan 8.370 nan 0.000 0.429 99 I N 1.218 121.784 120.570 -0.005 0.000 2.433 99 I HA 0.257 4.427 4.170 0.000 0.000 0.292 99 I C -0.331 175.798 176.117 0.019 0.000 1.001 99 I CA -0.772 60.518 61.300 -0.016 0.000 1.119 99 I CB 2.076 40.067 38.000 -0.014 0.000 1.289 99 I HN 0.249 nan 8.210 nan 0.000 0.438 100 C N 7.010 126.317 119.300 0.012 0.000 2.396 100 C HA 0.519 4.979 4.460 0.000 0.000 0.321 100 C C -0.629 174.423 174.990 0.103 0.000 1.233 100 C CA -0.758 58.287 59.018 0.044 0.000 1.440 100 C CB 0.518 28.258 27.740 -0.000 0.000 2.110 100 C HN 0.734 nan 8.230 nan 0.000 0.473 101 F N 7.094 127.016 119.950 -0.046 0.000 2.405 101 F HA 0.700 5.227 4.527 0.000 0.000 0.355 101 F C -0.282 175.446 175.800 -0.121 0.000 1.121 101 F CA -0.548 57.408 58.000 -0.073 0.000 1.112 101 F CB 0.520 39.464 39.000 -0.093 0.000 1.126 101 F HN 0.503 nan 8.300 nan 0.000 0.481 102 I N 6.464 126.675 120.570 -0.598 0.000 2.339 102 I HA 0.442 4.612 4.170 0.000 0.000 0.290 102 I C -0.394 175.168 176.117 -0.925 0.000 0.994 102 I CA -0.776 60.186 61.300 -0.562 0.000 1.191 102 I CB 1.616 39.509 38.000 -0.179 0.000 1.343 102 I HN 0.698 nan 8.210 nan 0.000 0.458 103 A N 4.737 127.072 122.820 -0.809 0.000 2.273 103 A HA 0.753 5.073 4.320 0.000 0.000 0.315 103 A C 0.441 177.820 177.584 -0.342 0.000 1.256 103 A CA -0.210 51.452 52.037 -0.625 0.000 0.851 103 A CB 0.690 19.376 19.000 -0.523 0.000 1.172 103 A HN 1.073 nan 8.150 nan 0.000 0.508 104 G N 1.846 110.501 108.800 -0.242 0.000 2.565 104 G HA2 0.009 3.969 3.960 0.000 0.000 0.156 104 G HA3 0.009 3.969 3.960 0.000 0.000 0.156 104 G C -0.673 174.093 174.900 -0.224 0.000 1.074 104 G CA -0.305 44.663 45.100 -0.219 0.000 0.804 104 G HN 0.757 nan 8.290 nan 0.000 0.496 105 I N 0.176 120.583 120.570 -0.272 0.000 2.533 105 I HA 0.661 4.831 4.170 0.000 0.000 0.290 105 I C 0.875 176.769 176.117 -0.372 0.000 1.056 105 I CA -0.484 60.599 61.300 -0.363 0.000 1.057 105 I CB 2.281 39.884 38.000 -0.662 0.000 1.240 105 I HN 0.259 nan 8.210 nan 0.000 0.423 106 G N 3.848 112.509 108.800 -0.231 0.000 4.399 106 G HA2 0.417 4.377 3.960 0.000 0.000 0.268 106 G HA3 0.417 4.377 3.960 0.000 0.000 0.268 106 G C -0.773 174.226 174.900 0.166 0.000 1.038 106 G CA 0.064 45.112 45.100 -0.087 0.000 0.811 106 G HN 0.772 nan 8.290 nan 0.000 0.408 107 D N -2.981 117.489 120.400 0.117 0.000 3.072 107 D HA 0.082 4.722 4.640 0.000 0.000 0.282 107 D C 0.479 176.568 176.300 -0.352 0.000 1.110 107 D CA 0.109 54.087 54.000 -0.038 0.000 0.723 107 D CB -0.286 40.490 40.800 -0.039 0.000 1.350 107 D HN 0.045 nan 8.370 nan 0.000 0.451 108 T N -2.214 111.840 114.554 -0.833 0.000 3.317 108 T HA 0.147 4.497 4.350 0.000 0.000 0.250 108 T C 0.150 174.493 174.700 -0.595 0.000 1.106 108 T CA 0.104 61.464 62.100 -1.234 0.000 0.986 108 T CB -0.576 66.989 68.868 -2.172 0.000 1.010 108 T HN 0.399 nan 8.240 nan 0.000 0.560 109 N N 0.670 119.180 118.700 -0.316 0.000 2.254 109 N HA 0.205 4.945 4.740 0.000 0.000 0.190 109 N C 1.083 176.490 175.510 -0.172 0.000 1.107 109 N CA 0.129 53.058 53.050 -0.201 0.000 0.869 109 N CB 0.657 39.045 38.487 -0.164 0.000 0.983 109 N HN 0.600 nan 8.380 nan 0.000 0.487 110 G N -0.551 108.166 108.800 -0.139 0.000 2.531 110 G HA2 0.211 4.171 3.960 0.000 0.000 0.281 110 G HA3 0.211 4.171 3.960 0.000 0.000 0.281 110 G C 0.149 174.976 174.900 -0.122 0.000 1.382 110 G CA -0.226 44.776 45.100 -0.164 0.000 1.045 110 G HN -0.017 nan 8.290 nan 0.000 0.533 111 Y N 0.489 120.780 120.300 -0.014 0.000 2.337 111 Y HA 0.077 4.627 4.550 0.000 0.000 0.293 111 Y C 2.861 178.752 175.900 -0.015 0.000 1.123 111 Y CA 0.869 58.964 58.100 -0.007 0.000 1.201 111 Y CB -0.530 37.917 38.460 -0.022 0.000 1.011 111 Y HN 0.496 nan 8.280 nan 0.000 0.545 112 G N 0.089 108.949 108.800 0.100 0.000 2.514 112 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 112 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 112 G C 1.710 176.611 174.900 0.002 0.000 1.198 112 G CA 0.868 45.961 45.100 -0.012 0.000 0.780 112 G HN 0.566 nan 8.290 nan 0.000 0.565 113 W N 2.043 123.246 121.300 -0.162 0.000 2.318 113 W HA -0.138 4.522 4.660 0.000 0.000 0.313 113 W C 2.361 178.866 176.519 -0.024 0.000 1.221 113 W CA 1.960 59.228 57.345 -0.129 0.000 1.266 113 W CB -0.623 28.744 29.460 -0.155 0.000 1.150 113 W HN 0.232 nan 8.180 nan 0.000 0.496 114 G N 0.877 109.772 108.800 0.159 0.000 2.422 114 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 114 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 114 G C 1.604 176.505 174.900 0.002 0.000 1.146 114 G CA 1.251 46.409 45.100 0.096 0.000 0.769 114 G HN 0.325 nan 8.290 nan 0.000 0.547 115 I N 1.143 121.719 120.570 0.010 0.000 2.252 115 I HA -0.107 4.063 4.170 0.000 0.000 0.245 115 I C 3.253 179.330 176.117 -0.066 0.000 1.102 115 I CA 0.849 62.135 61.300 -0.023 0.000 1.385 115 I CB -0.179 37.809 38.000 -0.018 0.000 1.064 115 I HN 0.241 nan 8.210 nan 0.000 0.414 116 A N 0.593 123.354 122.820 -0.098 0.000 1.933 116 A HA -0.236 4.084 4.320 0.000 0.000 0.218 116 A C 2.346 179.808 177.584 -0.202 0.000 1.175 116 A CA 1.633 53.611 52.037 -0.098 0.000 0.628 116 A CB -0.421 18.582 19.000 0.006 0.000 0.814 116 A HN 0.291 nan 8.150 nan 0.000 0.444 117 K N -0.527 119.693 120.400 -0.300 0.000 1.985 117 K HA -0.149 4.171 4.320 0.000 0.000 0.210 117 K C 1.965 178.490 176.600 -0.126 0.000 1.047 117 K CA 1.471 57.603 56.287 -0.258 0.000 0.932 117 K CB -0.120 32.236 32.500 -0.240 0.000 0.716 117 K HN 0.327 nan 8.250 nan 0.000 0.439 118 E N 0.835 120.984 120.200 -0.084 0.000 2.160 118 E HA -0.192 4.158 4.350 0.000 0.000 0.195 118 E C 2.055 178.624 176.600 -0.051 0.000 0.991 118 E CA 0.943 57.313 56.400 -0.050 0.000 0.810 118 E CB -0.149 29.533 29.700 -0.031 0.000 0.742 118 E HN 0.359 nan 8.360 nan 0.000 0.466 119 L N 0.492 121.678 121.223 -0.063 0.000 2.093 119 L HA -0.130 4.210 4.340 0.000 0.000 0.208 119 L C 2.455 179.288 176.870 -0.061 0.000 1.085 119 L CA 0.889 55.695 54.840 -0.056 0.000 0.755 119 L CB -0.264 41.762 42.059 -0.056 0.000 0.904 119 L HN 0.005 nan 8.230 nan 0.000 0.435 120 S N -0.381 115.271 115.700 -0.080 0.000 2.382 120 S HA -0.172 4.298 4.470 0.000 0.000 0.228 120 S C 1.914 176.482 174.600 -0.052 0.000 1.027 120 S CA 1.104 59.258 58.200 -0.077 0.000 0.991 120 S CB -0.099 63.042 63.200 -0.099 0.000 0.823 120 S HN 0.326 nan 8.310 nan 0.000 0.469 121 K N 0.886 121.258 120.400 -0.046 0.000 2.103 121 K HA -0.048 4.273 4.320 0.000 0.000 0.207 121 K C 1.607 178.192 176.600 -0.025 0.000 1.048 121 K CA 1.016 57.285 56.287 -0.030 0.000 0.930 121 K CB -0.109 32.377 32.500 -0.024 0.000 0.716 121 K HN 0.269 nan 8.250 nan 0.000 0.444 122 R N 0.998 121.481 120.500 -0.028 0.000 2.391 122 R HA 0.105 4.445 4.340 0.000 0.000 0.249 122 R C -0.334 175.951 176.300 -0.026 0.000 0.957 122 R CA -0.096 55.990 56.100 -0.023 0.000 1.093 122 R CB -0.092 30.194 30.300 -0.022 0.000 1.156 122 R HN 0.208 nan 8.270 nan 0.000 0.526 123 N N 1.034 119.715 118.700 -0.031 0.000 2.714 123 N HA -0.129 4.611 4.740 0.000 0.000 0.253 123 N C -0.440 175.047 175.510 -0.039 0.000 1.024 123 N CA 1.206 54.236 53.050 -0.034 0.000 0.726 123 N CB -1.180 37.293 38.487 -0.024 0.000 0.908 123 N HN 0.212 nan 8.380 nan 0.000 0.542 124 V N -2.009 117.876 119.914 -0.048 0.000 2.483 124 V HA 0.544 4.664 4.120 0.000 0.000 0.295 124 V C 0.630 176.678 176.094 -0.076 0.000 1.035 124 V CA -0.989 61.280 62.300 -0.051 0.000 0.896 124 V CB 1.862 33.660 31.823 -0.043 0.000 0.986 124 V HN 0.055 nan 8.190 nan 0.000 0.447 125 K N 5.149 125.498 120.400 -0.086 0.000 2.382 125 K HA 0.504 4.824 4.320 0.000 0.000 0.275 125 K C -0.413 176.100 176.600 -0.146 0.000 1.009 125 K CA 0.081 56.290 56.287 -0.129 0.000 0.970 125 K CB 0.502 32.909 32.500 -0.154 0.000 0.934 125 K HN 0.658 nan 8.250 nan 0.000 0.479 126 I N 4.280 124.725 120.570 -0.207 0.000 2.465 126 I HA 0.358 4.528 4.170 0.000 0.000 0.291 126 I C -0.203 175.723 176.117 -0.318 0.000 1.014 126 I CA -0.594 60.565 61.300 -0.236 0.000 1.093 126 I CB 1.314 39.134 38.000 -0.299 0.000 1.267 126 I HN 0.511 nan 8.210 nan 0.000 0.431 127 I N 5.568 126.059 120.570 -0.132 0.000 2.406 127 I HA 0.345 4.515 4.170 0.000 0.000 0.290 127 I C -0.897 175.319 176.117 0.165 0.000 0.999 127 I CA -0.575 60.723 61.300 -0.004 0.000 1.124 127 I CB 1.559 39.686 38.000 0.211 0.000 1.289 127 I HN 0.203 nan 8.210 nan 0.000 0.441 128 F N 3.702 123.693 119.950 0.068 0.000 2.405 128 F HA 0.472 4.999 4.527 0.000 0.000 0.355 128 F C 0.943 176.784 175.800 0.068 0.000 1.121 128 F CA -1.471 56.508 58.000 -0.034 0.000 1.112 128 F CB 1.406 40.377 39.000 -0.047 0.000 1.126 128 F HN 0.367 nan 8.300 nan 0.000 0.481 129 G N 5.129 113.979 108.800 0.085 0.000 2.327 129 G HA2 0.588 4.548 3.960 0.000 0.000 0.302 129 G HA3 0.588 4.548 3.960 0.000 0.000 0.302 129 G C -0.605 174.419 174.900 0.208 0.000 1.113 129 G CA -0.434 44.805 45.100 0.231 0.000 0.921 129 G HN 0.555 nan 8.290 nan 0.000 0.425 130 I N 1.770 122.517 120.570 0.295 0.000 2.433 130 I HA 0.258 4.428 4.170 0.000 0.000 0.292 130 I C -0.501 175.795 176.117 0.298 0.000 1.001 130 I CA -1.042 60.382 61.300 0.206 0.000 1.119 130 I CB 2.190 40.304 38.000 0.191 0.000 1.289 130 I HN 0.431 nan 8.210 nan 0.000 0.438 131 W N 9.033 130.351 121.300 0.029 0.000 2.251 131 W HA 0.228 4.888 4.660 0.000 0.000 0.327 131 W C -1.952 174.523 176.519 -0.072 0.000 1.361 131 W CA -1.693 55.633 57.345 -0.032 0.000 1.234 131 W CB 0.487 29.924 29.460 -0.039 0.000 1.212 131 W HN 0.358 nan 8.180 nan 0.000 0.557 132 P HA -0.212 nan 4.420 nan 0.000 0.216 132 P C -1.240 175.726 177.300 -0.557 0.000 1.154 132 P CA 2.713 65.416 63.100 -0.661 0.000 0.865 132 P CB -0.677 30.093 31.700 -1.549 0.000 0.789 133 P HA -0.134 nan 4.420 nan 0.000 0.217 133 P C 0.911 178.071 177.300 -0.233 0.000 1.148 133 P CA 1.516 64.277 63.100 -0.566 0.000 0.834 133 P CB -0.287 30.817 31.700 -0.993 0.000 0.783 134 V N -6.449 113.405 119.914 -0.100 0.000 2.991 134 V HA 0.286 4.406 4.120 0.000 0.000 0.355 134 V C 1.267 177.454 176.094 0.155 0.000 1.384 134 V CA -0.538 61.798 62.300 0.061 0.000 1.171 134 V CB -1.030 30.874 31.823 0.136 0.000 1.190 134 V HN -0.055 nan 8.190 nan 0.000 0.540 135 Y N 2.380 122.671 120.300 -0.015 0.000 2.114 135 Y HA -0.010 4.540 4.550 0.000 0.000 0.284 135 Y C 2.299 178.277 175.900 0.130 0.000 1.119 135 Y CA 2.350 60.479 58.100 0.048 0.000 1.108 135 Y CB -0.248 38.187 38.460 -0.042 0.000 0.995 135 Y HN 0.338 nan 8.280 nan 0.000 0.491 136 N N 1.095 119.751 118.700 -0.074 0.000 2.061 136 N HA -0.267 4.473 4.740 0.000 0.000 0.193 136 N C 2.180 177.646 175.510 -0.073 0.000 1.030 136 N CA 1.896 54.858 53.050 -0.147 0.000 0.856 136 N CB -0.877 37.599 38.487 -0.019 0.000 1.023 136 N HN 0.630 nan 8.380 nan 0.000 0.424 137 I N -0.080 120.493 120.570 0.005 0.000 2.194 137 I HA -0.300 3.870 4.170 0.000 0.000 0.246 137 I C 2.136 178.290 176.117 0.063 0.000 1.093 137 I CA 1.372 62.687 61.300 0.025 0.000 1.355 137 I CB -0.181 37.851 38.000 0.054 0.000 1.046 137 I HN -0.053 nan 8.210 nan 0.000 0.413 138 F N 1.282 121.238 119.950 0.011 0.000 2.102 138 F HA -0.270 4.257 4.527 0.000 0.000 0.298 138 F C 2.416 178.262 175.800 0.078 0.000 1.105 138 F CA 1.809 59.893 58.000 0.140 0.000 1.239 138 F CB -0.223 38.877 39.000 0.166 0.000 0.991 138 F HN 0.014 nan 8.300 nan 0.000 0.474 139 M N 0.668 120.339 119.600 0.120 0.000 2.073 139 M HA -0.264 4.216 4.480 0.000 0.000 0.258 139 M C 2.263 178.554 176.300 -0.015 0.000 1.070 139 M CA 1.924 57.249 55.300 0.042 0.000 1.103 139 M CB -1.604 30.898 32.600 -0.163 0.000 1.321 139 M HN 0.209 nan 8.290 nan 0.000 0.405 140 K N 0.209 120.558 120.400 -0.085 0.000 2.009 140 K HA -0.204 4.116 4.320 0.000 0.000 0.210 140 K C 1.813 178.272 176.600 -0.234 0.000 1.049 140 K CA 1.619 57.832 56.287 -0.123 0.000 0.929 140 K CB -0.147 32.292 32.500 -0.102 0.000 0.714 140 K HN 0.304 nan 8.250 nan 0.000 0.440 141 N N 0.045 118.527 118.700 -0.363 0.000 2.043 141 N HA -0.219 4.521 4.740 0.000 0.000 0.193 141 N C 1.849 176.838 175.510 -0.869 0.000 1.037 141 N CA 1.585 54.222 53.050 -0.690 0.000 0.851 141 N CB -0.558 37.312 38.487 -1.028 0.000 1.027 141 N HN 0.321 nan 8.380 nan 0.000 0.422 142 Y N 2.090 121.821 120.300 -0.950 0.000 2.128 142 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 142 Y C 2.522 178.273 175.900 -0.249 0.000 1.154 142 Y CA 1.835 59.627 58.100 -0.514 0.000 1.149 142 Y CB -0.328 38.070 38.460 -0.103 0.000 0.976 142 Y HN -0.050 nan 8.280 nan 0.000 0.505 143 K N -0.007 120.224 120.400 -0.282 0.000 2.057 143 K HA -0.164 4.156 4.320 0.000 0.000 0.207 143 K C 1.117 177.548 176.600 -0.282 0.000 1.049 143 K CA 1.593 57.705 56.287 -0.291 0.000 0.931 143 K CB -0.194 32.239 32.500 -0.112 0.000 0.714 143 K HN 0.345 nan 8.250 nan 0.000 0.440 144 N N 0.154 118.695 118.700 -0.265 0.000 2.434 144 N HA 0.017 4.757 4.740 0.000 0.000 0.196 144 N C 0.384 175.756 175.510 -0.230 0.000 1.183 144 N CA 0.974 53.894 53.050 -0.216 0.000 0.849 144 N CB 0.757 39.130 38.487 -0.190 0.000 0.992 144 N HN 0.448 nan 8.380 nan 0.000 0.460 145 G N 1.399 110.027 108.800 -0.287 0.000 2.198 145 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 145 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 145 G C 1.008 175.787 174.900 -0.201 0.000 1.025 145 G CA 0.179 45.145 45.100 -0.223 0.000 0.769 145 G HN 0.210 nan 8.290 nan 0.000 0.507 146 K N -0.767 119.427 120.400 -0.344 0.000 2.525 146 K HA 0.221 4.541 4.320 0.000 0.000 0.192 146 K C 1.255 177.759 176.600 -0.160 0.000 1.029 146 K CA 0.461 56.560 56.287 -0.314 0.000 1.029 146 K CB -0.144 32.093 32.500 -0.438 0.000 0.814 146 K HN 0.500 nan 8.250 nan 0.000 0.503 147 F N -0.045 119.844 119.950 -0.102 0.000 2.746 147 F HA 0.152 4.680 4.527 0.000 0.000 0.313 147 F C 1.318 177.148 175.800 0.050 0.000 1.095 147 F CA -1.167 56.778 58.000 -0.092 0.000 1.224 147 F CB -0.199 38.757 39.000 -0.074 0.000 1.060 147 F HN -0.098 nan 8.300 nan 0.000 0.584 148 D N 0.718 121.228 120.400 0.183 0.000 2.192 148 D HA -0.235 4.405 4.640 0.000 0.000 0.189 148 D C 1.508 177.902 176.300 0.156 0.000 1.007 148 D CA 1.585 55.671 54.000 0.143 0.000 0.859 148 D CB -0.223 40.600 40.800 0.038 0.000 0.936 148 D HN 0.068 nan 8.370 nan 0.000 0.447 149 N N 0.394 119.164 118.700 0.117 0.000 2.434 149 N HA -0.039 4.701 4.740 0.000 0.000 0.196 149 N C -0.079 175.516 175.510 0.143 0.000 1.183 149 N CA 0.397 53.511 53.050 0.106 0.000 0.849 149 N CB 0.460 38.984 38.487 0.061 0.000 0.992 149 N HN 0.222 nan 8.380 nan 0.000 0.460 150 D N -0.663 119.869 120.400 0.220 0.000 2.449 150 D HA 0.179 4.819 4.640 0.000 0.000 0.210 150 D C 1.347 178.010 176.300 0.606 0.000 1.094 150 D CA 0.169 54.347 54.000 0.297 0.000 0.846 150 D CB 0.325 41.151 40.800 0.043 0.000 1.003 150 D HN 0.173 nan 8.370 nan 0.000 0.504 151 M N 0.340 120.253 119.600 0.522 0.000 2.495 151 M HA 0.214 4.694 4.480 0.000 0.000 0.237 151 M C 0.319 176.735 176.300 0.194 0.000 1.131 151 M CA 0.139 55.677 55.300 0.397 0.000 1.032 151 M CB 0.695 33.516 32.600 0.368 0.000 1.513 151 M HN -0.154 nan 8.290 nan 0.000 0.488 152 I N 1.305 121.986 120.570 0.185 0.000 2.696 152 I HA 0.132 4.303 4.170 0.000 0.000 0.284 152 I C -0.211 175.958 176.117 0.086 0.000 1.129 152 I CA 0.180 61.547 61.300 0.113 0.000 1.410 152 I CB 0.715 38.775 38.000 0.100 0.000 1.399 152 I HN 0.095 nan 8.210 nan 0.000 0.579 153 I N 4.670 125.272 120.570 0.053 0.000 2.499 153 I HA 0.155 4.325 4.170 0.000 0.000 0.288 153 I C 0.440 176.575 176.117 0.029 0.000 1.048 153 I CA -0.610 60.711 61.300 0.034 0.000 1.062 153 I CB 1.871 39.879 38.000 0.012 0.000 1.238 153 I HN 0.539 nan 8.210 nan 0.000 0.426 154 D N 3.858 124.275 120.400 0.028 0.000 2.569 154 D HA -0.255 4.385 4.640 0.000 0.000 0.191 154 D C 1.097 177.407 176.300 0.018 0.000 1.042 154 D CA 1.931 55.944 54.000 0.023 0.000 0.873 154 D CB -0.021 40.790 40.800 0.018 0.000 0.946 154 D HN 0.476 nan 8.370 nan 0.000 0.467 155 K N 1.027 121.435 120.400 0.013 0.000 3.120 155 K HA -0.087 4.233 4.320 0.000 0.000 0.275 155 K C 0.527 177.135 176.600 0.012 0.000 0.914 155 K CA 0.546 56.839 56.287 0.010 0.000 1.125 155 K CB -0.130 32.373 32.500 0.005 0.000 1.053 155 K HN 0.253 nan 8.250 nan 0.000 0.450 156 D N 0.552 120.962 120.400 0.017 0.000 2.531 156 D HA -0.255 4.385 4.640 0.000 0.000 0.176 156 D C -0.463 175.849 176.300 0.021 0.000 1.217 156 D CA 1.515 55.527 54.000 0.019 0.000 1.125 156 D CB -0.554 40.254 40.800 0.015 0.000 1.148 156 D HN 0.315 nan 8.370 nan 0.000 0.430 157 K N 0.569 120.978 120.400 0.015 0.000 2.508 157 K HA 0.049 4.369 4.320 0.000 0.000 0.273 157 K C 0.364 176.977 176.600 0.022 0.000 0.964 157 K CA 0.614 56.908 56.287 0.012 0.000 0.948 157 K CB 0.284 32.785 32.500 0.002 0.000 0.917 157 K HN 0.038 nan 8.250 nan 0.000 0.512 158 K N 2.987 123.400 120.400 0.022 0.000 2.545 158 K HA 0.210 4.530 4.320 0.000 0.000 0.252 158 K C -0.520 176.094 176.600 0.022 0.000 0.948 158 K CA -0.236 56.075 56.287 0.040 0.000 0.827 158 K CB 0.912 33.443 32.500 0.052 0.000 1.128 158 K HN 0.451 nan 8.250 nan 0.000 0.429 159 M N 2.433 122.037 119.600 0.006 0.000 2.175 159 M HA -0.195 4.285 4.480 0.000 0.000 0.355 159 M C 0.066 176.351 176.300 -0.026 0.000 1.102 159 M CA 0.991 56.261 55.300 -0.050 0.000 0.886 159 M CB -0.032 32.498 32.600 -0.117 0.000 1.730 159 M HN 0.558 nan 8.290 nan 0.000 0.475 160 N N 3.830 122.487 118.700 -0.072 0.000 2.626 160 N HA 0.304 5.044 4.740 0.000 0.000 0.242 160 N C -1.440 173.984 175.510 -0.143 0.000 1.005 160 N CA -0.435 52.574 53.050 -0.068 0.000 0.905 160 N CB 0.547 38.997 38.487 -0.062 0.000 1.128 160 N HN 0.381 nan 8.380 nan 0.000 0.512 161 I N 4.379 124.859 120.570 -0.149 0.000 2.322 161 I HA 0.079 4.250 4.170 0.000 0.000 0.292 161 I C 1.512 177.496 176.117 -0.222 0.000 1.060 161 I CA -0.170 60.942 61.300 -0.314 0.000 1.309 161 I CB 0.612 38.390 38.000 -0.369 0.000 1.415 161 I HN 0.616 nan 8.210 nan 0.000 0.492 162 L N 3.903 124.967 121.223 -0.264 0.000 2.027 162 L HA -0.034 4.306 4.340 0.000 0.000 0.206 162 L C 0.538 177.324 176.870 -0.139 0.000 1.074 162 L CA 1.761 56.468 54.840 -0.222 0.000 0.745 162 L CB 0.267 42.108 42.059 -0.364 0.000 0.898 162 L HN 0.681 nan 8.230 nan 0.000 0.433 163 D N -1.881 118.432 120.400 -0.145 0.000 2.622 163 D HA 0.365 5.005 4.640 0.000 0.000 0.255 163 D C -1.298 175.014 176.300 0.020 0.000 1.246 163 D CA -0.418 53.592 54.000 0.018 0.000 0.795 163 D CB 1.918 42.815 40.800 0.162 0.000 1.369 163 D HN -0.097 nan 8.370 nan 0.000 0.425 164 M N 2.389 122.081 119.600 0.152 0.000 2.090 164 M HA 0.398 4.878 4.480 0.000 0.000 0.277 164 M C -1.130 175.388 176.300 0.363 0.000 0.935 164 M CA -0.430 55.031 55.300 0.269 0.000 0.966 164 M CB 1.798 34.558 32.600 0.267 0.000 1.635 164 M HN 0.133 nan 8.290 nan 0.000 0.446 165 L N 4.407 125.846 121.223 0.360 0.000 2.342 165 L HA 0.742 5.082 4.340 0.000 0.000 0.271 165 L C -2.291 174.699 176.870 0.201 0.000 1.008 165 L CA -2.115 52.897 54.840 0.285 0.000 0.818 165 L CB 1.998 44.208 42.059 0.251 0.000 1.296 165 L HN 0.341 nan 8.230 nan 0.000 0.427 166 P HA 0.193 nan 4.420 nan 0.000 0.276 166 P C -1.250 176.183 177.300 0.222 0.000 1.230 166 P CA 0.033 62.964 63.100 -0.281 0.000 0.776 166 P CB 0.910 32.172 31.700 -0.730 0.000 0.888 167 F N 2.508 122.537 119.950 0.132 0.000 2.605 167 F HA 0.389 4.916 4.527 0.000 0.000 0.320 167 F C -1.966 174.050 175.800 0.359 0.000 1.159 167 F CA -0.777 57.401 58.000 0.296 0.000 0.999 167 F CB 1.881 41.091 39.000 0.350 0.000 1.258 167 F HN 0.110 nan 8.300 nan 0.000 0.464 168 D N 4.720 124.970 120.400 -0.251 0.000 2.469 168 D HA 0.431 5.071 4.640 0.000 0.000 0.251 168 D C 0.334 176.288 176.300 -0.576 0.000 1.173 168 D CA -0.051 53.842 54.000 -0.179 0.000 0.882 168 D CB 2.076 43.136 40.800 0.433 0.000 1.129 168 D HN 0.763 nan 8.370 nan 0.000 0.549 169 A N 2.692 125.025 122.820 -0.811 0.000 2.248 169 A HA -0.036 4.285 4.320 0.000 0.000 0.210 169 A C 1.774 179.218 177.584 -0.232 0.000 1.174 169 A CA 0.703 52.468 52.037 -0.453 0.000 0.750 169 A CB -0.075 18.779 19.000 -0.244 0.000 0.780 169 A HN 0.456 nan 8.150 nan 0.000 0.478 170 S N -0.726 114.735 115.700 -0.398 0.000 2.470 170 S HA 0.179 4.649 4.470 0.000 0.000 0.225 170 S C -0.151 174.166 174.600 -0.471 0.000 1.006 170 S CA 0.305 58.200 58.200 -0.509 0.000 0.934 170 S CB -0.148 62.547 63.200 -0.841 0.000 0.778 170 S HN 0.493 nan 8.310 nan 0.000 0.517 171 F N 1.935 121.937 119.950 0.086 0.000 2.426 171 F HA 0.437 4.964 4.527 0.000 0.000 0.348 171 F C 0.838 176.694 175.800 0.093 0.000 1.124 171 F CA -1.953 56.098 58.000 0.084 0.000 1.008 171 F CB 0.883 39.923 39.000 0.067 0.000 1.139 171 F HN -0.115 nan 8.300 nan 0.000 0.452 172 D N 0.507 121.088 120.400 0.302 0.000 2.120 172 D HA -0.029 4.611 4.640 0.000 0.000 0.202 172 D C 1.029 177.348 176.300 0.032 0.000 0.972 172 D CA 1.500 55.654 54.000 0.258 0.000 0.837 172 D CB 0.153 41.188 40.800 0.392 0.000 0.989 172 D HN 0.574 nan 8.370 nan 0.000 0.469 173 T N -3.518 111.068 114.554 0.054 0.000 2.887 173 T HA 0.636 4.986 4.350 0.000 0.000 0.292 173 T C 1.015 175.671 174.700 -0.073 0.000 1.087 173 T CA -0.276 61.788 62.100 -0.060 0.000 1.009 173 T CB 2.117 70.966 68.868 -0.031 0.000 1.203 173 T HN -0.077 nan 8.240 nan 0.000 0.518 174 A N 1.457 124.195 122.820 -0.137 0.000 1.940 174 A HA -0.125 4.195 4.320 0.000 0.000 0.219 174 A C 2.098 179.584 177.584 -0.163 0.000 1.176 174 A CA 1.852 53.770 52.037 -0.198 0.000 0.631 174 A CB -1.221 17.670 19.000 -0.182 0.000 0.814 174 A HN 0.975 nan 8.150 nan 0.000 0.446 175 N N -1.100 117.544 118.700 -0.093 0.000 2.571 175 N HA -0.115 4.625 4.740 0.000 0.000 0.189 175 N C 0.193 175.671 175.510 -0.054 0.000 1.154 175 N CA 1.091 54.101 53.050 -0.067 0.000 0.907 175 N CB -0.223 38.246 38.487 -0.030 0.000 0.977 175 N HN 0.425 nan 8.380 nan 0.000 0.449 176 D N 0.930 121.294 120.400 -0.059 0.000 2.338 176 D HA 0.037 4.677 4.640 0.000 0.000 0.208 176 D C 1.036 177.269 176.300 -0.113 0.000 0.997 176 D CA -0.154 53.852 54.000 0.011 0.000 0.880 176 D CB 0.506 41.406 40.800 0.167 0.000 0.980 176 D HN 0.367 nan 8.370 nan 0.000 0.509 177 I N 2.376 122.678 120.570 -0.446 0.000 2.618 177 I HA 0.030 4.200 4.170 0.000 0.000 0.284 177 I C 0.155 176.066 176.117 -0.343 0.000 1.146 177 I CA -0.158 60.649 61.300 -0.821 0.000 1.425 177 I CB 0.325 37.765 38.000 -0.933 0.000 1.383 177 I HN -0.100 nan 8.210 nan 0.000 0.562 178 D N 5.541 125.811 120.400 -0.216 0.000 2.362 178 D HA -0.033 4.607 4.640 0.000 0.000 0.242 178 D C 0.522 176.756 176.300 -0.109 0.000 1.132 178 D CA -0.428 53.518 54.000 -0.090 0.000 0.907 178 D CB 1.509 42.304 40.800 -0.009 0.000 1.195 178 D HN 0.768 nan 8.370 nan 0.000 0.429 179 E N 0.861 121.020 120.200 -0.069 0.000 2.097 179 E HA -0.309 4.041 4.350 0.000 0.000 0.196 179 E C 1.642 178.210 176.600 -0.053 0.000 1.000 179 E CA 1.436 57.801 56.400 -0.057 0.000 0.804 179 E CB 0.078 29.757 29.700 -0.036 0.000 0.740 179 E HN 0.680 nan 8.360 nan 0.000 0.454 180 E N -0.294 119.879 120.200 -0.045 0.000 2.012 180 E HA -0.209 4.141 4.350 0.000 0.000 0.197 180 E C 2.071 178.629 176.600 -0.071 0.000 1.007 180 E CA 2.452 58.828 56.400 -0.041 0.000 0.816 180 E CB -0.230 29.455 29.700 -0.025 0.000 0.762 180 E HN 0.418 nan 8.360 nan 0.000 0.451 181 T N -1.009 113.475 114.554 -0.117 0.000 2.897 181 T HA -0.154 4.197 4.350 0.000 0.000 0.271 181 T C 1.793 176.340 174.700 -0.255 0.000 1.084 181 T CA 1.426 63.371 62.100 -0.257 0.000 1.123 181 T CB -0.183 68.490 68.868 -0.324 0.000 0.865 181 T HN 0.115 nan 8.240 nan 0.000 0.496 182 K N 1.189 121.505 120.400 -0.139 0.000 2.103 182 K HA 0.021 4.341 4.320 0.000 0.000 0.204 182 K C 1.450 178.057 176.600 0.013 0.000 1.052 182 K CA 1.017 57.275 56.287 -0.048 0.000 0.945 182 K CB 0.036 32.493 32.500 -0.071 0.000 0.722 182 K HN 0.267 nan 8.250 nan 0.000 0.443 183 N N 1.022 119.718 118.700 -0.007 0.000 2.236 183 N HA -0.049 4.691 4.740 0.000 0.000 0.196 183 N C -0.315 175.210 175.510 0.024 0.000 1.114 183 N CA 0.013 53.071 53.050 0.014 0.000 0.859 183 N CB -0.055 38.433 38.487 0.002 0.000 0.982 183 N HN 0.195 nan 8.380 nan 0.000 0.493 184 N N 1.570 120.284 118.700 0.023 0.000 2.441 184 N HA -0.077 4.663 4.740 0.000 0.000 0.251 184 N C 1.339 176.899 175.510 0.084 0.000 1.242 184 N CA -0.087 52.991 53.050 0.046 0.000 0.898 184 N CB 0.924 39.434 38.487 0.038 0.000 1.100 184 N HN -0.171 nan 8.380 nan 0.000 0.443 185 K N 2.230 122.664 120.400 0.056 0.000 2.144 185 K HA -0.190 4.130 4.320 0.000 0.000 0.209 185 K C 1.109 177.731 176.600 0.037 0.000 1.047 185 K CA 1.751 58.062 56.287 0.040 0.000 0.927 185 K CB 0.086 32.599 32.500 0.022 0.000 0.716 185 K HN 0.533 nan 8.250 nan 0.000 0.454 186 R N -1.151 119.381 120.500 0.054 0.000 2.140 186 R HA 0.033 4.373 4.340 0.000 0.000 0.213 186 R C 1.967 178.189 176.300 -0.130 0.000 1.059 186 R CA 1.111 57.181 56.100 -0.050 0.000 1.000 186 R CB -0.502 29.705 30.300 -0.155 0.000 0.910 186 R HN 0.340 nan 8.270 nan 0.000 0.455 187 Y N 1.163 121.380 120.300 -0.139 0.000 2.517 187 Y HA 0.159 4.709 4.550 0.000 0.000 0.281 187 Y C 1.799 177.659 175.900 -0.067 0.000 1.125 187 Y CA -0.159 57.822 58.100 -0.198 0.000 1.283 187 Y CB -0.463 37.864 38.460 -0.220 0.000 1.042 187 Y HN 0.137 nan 8.280 nan 0.000 0.547 188 N N 0.756 119.529 118.700 0.123 0.000 2.018 188 N HA -0.246 4.494 4.740 0.000 0.000 0.196 188 N C 1.878 177.438 175.510 0.082 0.000 1.043 188 N CA 2.084 55.191 53.050 0.095 0.000 0.856 188 N CB -0.367 38.158 38.487 0.064 0.000 1.042 188 N HN 0.416 nan 8.380 nan 0.000 0.423 189 M N 0.459 120.093 119.600 0.057 0.000 2.358 189 M HA 0.014 4.494 4.480 0.000 0.000 0.264 189 M C 0.244 176.584 176.300 0.067 0.000 1.064 189 M CA 1.182 56.517 55.300 0.058 0.000 1.093 189 M CB -0.408 32.225 32.600 0.056 0.000 1.401 189 M HN -0.030 nan 8.290 nan 0.000 0.440 190 L N 1.808 123.062 121.223 0.052 0.000 2.399 190 L HA 0.450 4.790 4.340 0.000 0.000 0.265 190 L C -0.053 176.965 176.870 0.248 0.000 1.089 190 L CA -0.767 54.109 54.840 0.061 0.000 0.802 190 L CB 1.134 43.099 42.059 -0.156 0.000 1.180 190 L HN 0.340 nan 8.230 nan 0.000 0.454 191 Q N 0.043 120.009 119.800 0.276 0.000 2.590 191 Q HA 0.363 4.703 4.340 0.000 0.000 0.295 191 Q C -1.023 175.088 176.000 0.186 0.000 0.973 191 Q CA -1.044 54.902 55.803 0.239 0.000 0.768 191 Q CB 1.485 30.280 28.738 0.096 0.000 1.479 191 Q HN 0.553 nan 8.270 nan 0.000 0.419 192 N N 0.118 118.813 118.700 -0.008 0.000 2.725 192 N HA -0.215 4.525 4.740 0.000 0.000 0.251 192 N C -0.567 175.006 175.510 0.105 0.000 1.031 192 N CA 1.533 54.571 53.050 -0.019 0.000 0.720 192 N CB -1.331 37.165 38.487 0.015 0.000 0.930 192 N HN 0.771 nan 8.380 nan 0.000 0.543 193 Y N -2.211 118.153 120.300 0.107 0.000 2.467 193 Y HA 0.245 4.795 4.550 0.000 0.000 0.250 193 Y C 1.364 177.419 175.900 0.259 0.000 1.155 193 Y CA -0.131 58.084 58.100 0.190 0.000 1.249 193 Y CB -0.202 38.351 38.460 0.155 0.000 1.146 193 Y HN 0.091 nan 8.280 nan 0.000 0.524 194 T N -1.850 112.760 114.554 0.093 0.000 2.788 194 T HA 0.257 4.607 4.350 0.000 0.000 0.287 194 T C 1.267 176.114 174.700 0.244 0.000 1.007 194 T CA -0.448 61.748 62.100 0.161 0.000 1.005 194 T CB 1.126 69.993 68.868 -0.002 0.000 1.012 194 T HN 0.295 nan 8.240 nan 0.000 0.530 195 I N 0.343 121.075 120.570 0.270 0.000 2.163 195 I HA -0.150 4.020 4.170 0.000 0.000 0.243 195 I C 2.879 179.006 176.117 0.017 0.000 1.085 195 I CA 1.951 63.491 61.300 0.400 0.000 1.347 195 I CB -0.476 37.786 38.000 0.437 0.000 1.044 195 I HN 0.904 nan 8.210 nan 0.000 0.408 196 E N 1.237 121.188 120.200 -0.416 0.000 2.051 196 E HA -0.269 4.081 4.350 0.000 0.000 0.192 196 E C 1.723 178.151 176.600 -0.286 0.000 0.991 196 E CA 1.778 57.781 56.400 -0.663 0.000 0.799 196 E CB 0.045 29.259 29.700 -0.811 0.000 0.748 196 E HN 0.392 nan 8.360 nan 0.000 0.449 197 D N 0.323 120.619 120.400 -0.174 0.000 2.104 197 D HA -0.170 4.470 4.640 0.000 0.000 0.194 197 D C 2.183 178.435 176.300 -0.079 0.000 0.994 197 D CA 1.960 55.894 54.000 -0.111 0.000 0.830 197 D CB -0.394 40.350 40.800 -0.094 0.000 0.959 197 D HN 0.340 nan 8.370 nan 0.000 0.452 198 V N -0.306 119.604 119.914 -0.008 0.000 2.427 198 V HA -0.100 4.020 4.120 0.000 0.000 0.248 198 V C 2.409 178.354 176.094 -0.249 0.000 1.051 198 V CA 1.696 63.972 62.300 -0.040 0.000 1.048 198 V CB -1.179 30.696 31.823 0.088 0.000 0.666 198 V HN 0.123 nan 8.190 nan 0.000 0.456 199 A N 1.293 123.877 122.820 -0.393 0.000 1.883 199 A HA -0.278 4.042 4.320 0.000 0.000 0.217 199 A C 2.134 179.463 177.584 -0.426 0.000 1.186 199 A CA 2.522 54.059 52.037 -0.833 0.000 0.624 199 A CB -1.178 17.310 19.000 -0.854 0.000 0.822 199 A HN 0.728 nan 8.150 nan 0.000 0.444 200 N N -0.499 118.054 118.700 -0.245 0.000 2.120 200 N HA -0.091 4.649 4.740 0.000 0.000 0.188 200 N C 1.851 177.303 175.510 -0.097 0.000 1.024 200 N CA 1.130 54.107 53.050 -0.120 0.000 0.852 200 N CB -0.221 38.209 38.487 -0.096 0.000 1.003 200 N HN 0.494 nan 8.380 nan 0.000 0.424 201 L N 1.358 122.514 121.223 -0.111 0.000 2.012 201 L HA -0.185 4.155 4.340 0.000 0.000 0.210 201 L C 2.066 178.875 176.870 -0.101 0.000 1.073 201 L CA 1.057 55.841 54.840 -0.094 0.000 0.748 201 L CB -0.217 41.808 42.059 -0.058 0.000 0.891 201 L HN 0.188 nan 8.230 nan 0.000 0.431 202 I N -0.355 120.161 120.570 -0.090 0.000 2.127 202 I HA -0.361 3.809 4.170 0.000 0.000 0.241 202 I C 2.566 178.707 176.117 0.040 0.000 1.075 202 I CA 1.821 63.126 61.300 0.009 0.000 1.334 202 I CB -1.667 36.304 38.000 -0.048 0.000 1.040 202 I HN 0.464 nan 8.210 nan 0.000 0.405 203 H N 1.126 120.128 119.070 -0.112 0.000 2.352 203 H HA -0.205 4.351 4.556 0.000 0.000 0.299 203 H C 2.250 177.526 175.328 -0.087 0.000 1.097 203 H CA 2.164 58.162 56.048 -0.083 0.000 1.311 203 H CB -0.223 29.471 29.762 -0.113 0.000 1.377 203 H HN 0.352 nan 8.280 nan 0.000 0.504 204 Q N -0.286 119.370 119.800 -0.240 0.000 2.224 204 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 204 Q C 2.042 177.864 176.000 -0.295 0.000 0.970 204 Q CA 1.476 57.099 55.803 -0.300 0.000 0.865 204 Q CB 0.090 28.715 28.738 -0.188 0.000 0.922 204 Q HN 0.437 nan 8.270 nan 0.000 0.445 205 K N -1.453 118.738 120.400 -0.348 0.000 2.308 205 K HA -0.027 4.293 4.320 0.000 0.000 0.197 205 K C 0.286 176.444 176.600 -0.737 0.000 1.049 205 K CA 0.510 56.442 56.287 -0.593 0.000 0.991 205 K CB 0.518 32.529 32.500 -0.815 0.000 0.836 205 K HN 0.163 nan 8.250 nan 0.000 0.500 206 Y N -0.933 119.343 120.300 -0.040 0.000 2.610 206 Y HA 0.320 4.870 4.550 0.000 0.000 0.254 206 Y C 0.643 176.548 175.900 0.008 0.000 1.110 206 Y CA -0.065 58.028 58.100 -0.011 0.000 1.238 206 Y CB 1.318 39.784 38.460 0.009 0.000 1.322 206 Y HN 0.190 nan 8.280 nan 0.000 0.547 207 G N 1.213 110.073 108.800 0.098 0.000 2.615 207 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 207 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 207 G C -0.564 174.548 174.900 0.353 0.000 1.339 207 G CA -0.902 44.305 45.100 0.178 0.000 0.884 207 G HN 0.088 nan 8.290 nan 0.000 0.559 208 K N 0.490 121.054 120.400 0.274 0.000 2.350 208 K HA 0.464 4.784 4.320 0.000 0.000 0.279 208 K C 1.080 177.744 176.600 0.106 0.000 1.027 208 K CA 0.417 56.779 56.287 0.125 0.000 0.969 208 K CB 0.698 33.224 32.500 0.043 0.000 0.954 208 K HN 0.632 nan 8.250 nan 0.000 0.474 209 I N -0.448 120.179 120.570 0.094 0.000 3.204 209 I HA 0.339 4.509 4.170 0.000 0.000 0.313 209 I C 0.424 176.587 176.117 0.075 0.000 1.082 209 I CA -0.809 60.549 61.300 0.097 0.000 1.033 209 I CB 1.355 39.438 38.000 0.139 0.000 1.304 209 I HN 0.591 nan 8.210 nan 0.000 0.536 210 N N 1.358 120.098 118.700 0.065 0.000 2.217 210 N HA 0.309 5.049 4.740 0.000 0.000 0.239 210 N C -0.906 174.628 175.510 0.040 0.000 1.330 210 N CA -0.227 52.851 53.050 0.047 0.000 0.838 210 N CB 0.639 39.145 38.487 0.033 0.000 1.287 210 N HN 0.747 nan 8.380 nan 0.000 0.498 211 M N 1.041 120.671 119.600 0.051 0.000 2.371 211 M HA 0.408 4.888 4.480 0.000 0.000 0.287 211 M C -2.099 174.223 176.300 0.037 0.000 1.149 211 M CA -0.785 54.533 55.300 0.029 0.000 0.929 211 M CB 3.074 35.681 32.600 0.012 0.000 1.683 211 M HN 0.008 nan 8.290 nan 0.000 0.470 212 L N 3.728 124.950 121.223 -0.003 0.000 2.438 212 L HA 0.762 5.102 4.340 0.000 0.000 0.270 212 L C -1.770 175.050 176.870 -0.083 0.000 0.972 212 L CA -0.496 54.312 54.840 -0.053 0.000 0.831 212 L CB 2.119 44.130 42.059 -0.079 0.000 1.273 212 L HN 0.501 nan 8.230 nan 0.000 0.405 213 V N 4.745 124.574 119.914 -0.141 0.000 2.444 213 V HA 0.375 4.495 4.120 0.000 0.000 0.294 213 V C -0.660 175.349 176.094 -0.142 0.000 1.022 213 V CA -0.607 61.620 62.300 -0.122 0.000 0.850 213 V CB 1.339 33.088 31.823 -0.124 0.000 0.992 213 V HN 0.751 nan 8.190 nan 0.000 0.426 214 H N 3.907 122.884 119.070 -0.155 0.000 2.641 214 H HA 0.390 4.946 4.556 0.000 0.000 0.295 214 H C -0.235 175.034 175.328 -0.100 0.000 1.070 214 H CA 0.047 56.018 56.048 -0.129 0.000 1.257 214 H CB 1.565 31.274 29.762 -0.088 0.000 1.393 214 H HN 0.599 nan 8.280 nan 0.000 0.464 215 S N 6.927 122.506 115.700 -0.201 0.000 2.422 215 S HA 0.313 4.783 4.470 0.000 0.000 0.226 215 S C -1.144 173.350 174.600 -0.176 0.000 1.242 215 S CA -0.690 57.446 58.200 -0.107 0.000 1.231 215 S CB -1.034 62.111 63.200 -0.091 0.000 1.067 215 S HN 0.581 nan 8.310 nan 0.000 0.462 216 L N -0.704 120.347 121.223 -0.286 0.000 2.409 216 L HA 1.127 5.467 4.340 0.000 0.000 0.255 216 L C -0.707 176.096 176.870 -0.111 0.000 1.027 216 L CA -1.091 53.598 54.840 -0.252 0.000 0.834 216 L CB 1.109 42.946 42.059 -0.371 0.000 1.426 216 L HN 0.104 nan 8.230 nan 0.000 0.411 217 A N 0.844 123.592 122.820 -0.120 0.000 2.601 217 A HA 0.904 5.224 4.320 0.000 0.000 0.291 217 A C -1.580 175.918 177.584 -0.144 0.000 1.075 217 A CA -0.404 51.594 52.037 -0.065 0.000 0.671 217 A CB 1.713 20.721 19.000 0.014 0.000 1.277 217 A HN 0.841 nan 8.150 nan 0.000 0.417 218 N N -1.349 117.274 118.700 -0.129 0.000 3.452 218 N HA 0.711 5.451 4.740 0.000 0.000 0.231 218 N C -1.604 173.838 175.510 -0.114 0.000 1.264 218 N CA 0.529 53.490 53.050 -0.148 0.000 0.928 218 N CB 2.076 40.423 38.487 -0.234 0.000 1.547 218 N HN 1.900 nan 8.380 nan 0.000 0.509 219 A N 1.564 124.328 122.820 -0.093 0.000 2.530 219 A HA 0.367 4.687 4.320 0.000 0.000 0.297 219 A C 0.261 177.816 177.584 -0.048 0.000 1.059 219 A CA -0.499 51.489 52.037 -0.083 0.000 0.782 219 A CB 0.966 19.892 19.000 -0.123 0.000 1.301 219 A HN 0.617 nan 8.150 nan 0.000 0.394 220 K N 0.746 121.133 120.400 -0.021 0.000 2.148 220 K HA -0.078 4.242 4.320 0.000 0.000 0.204 220 K C 0.401 177.000 176.600 -0.002 0.000 1.050 220 K CA 1.625 57.914 56.287 0.003 0.000 0.942 220 K CB 0.207 32.718 32.500 0.018 0.000 0.724 220 K HN 0.784 nan 8.250 nan 0.000 0.446 221 E N 0.828 121.022 120.200 -0.010 0.000 2.496 221 E HA 0.006 4.356 4.350 0.000 0.000 0.202 221 E C 0.950 177.534 176.600 -0.027 0.000 1.021 221 E CA -0.178 56.218 56.400 -0.007 0.000 1.015 221 E CB 0.693 30.400 29.700 0.012 0.000 1.102 221 E HN -0.028 nan 8.360 nan 0.000 0.452 222 V N 0.952 120.833 119.914 -0.054 0.000 2.453 222 V HA -0.347 3.773 4.120 0.000 0.000 0.252 222 V C 1.890 177.953 176.094 -0.052 0.000 1.068 222 V CA 2.074 64.318 62.300 -0.093 0.000 1.070 222 V CB -0.089 31.663 31.823 -0.117 0.000 0.664 222 V HN 0.394 nan 8.190 nan 0.000 0.461 223 Q N -0.545 119.242 119.800 -0.021 0.000 2.224 223 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 223 Q C 0.732 176.736 176.000 0.006 0.000 0.970 223 Q CA 0.821 56.623 55.803 -0.001 0.000 0.865 223 Q CB 0.080 28.822 28.738 0.005 0.000 0.922 223 Q HN 0.592 nan 8.270 nan 0.000 0.445 224 K N 1.856 122.259 120.400 0.004 0.000 2.098 224 K HA 0.083 4.403 4.320 0.000 0.000 0.261 224 K C -0.675 175.935 176.600 0.017 0.000 0.987 224 K CA -0.646 55.650 56.287 0.014 0.000 0.916 224 K CB 0.771 33.281 32.500 0.016 0.000 1.039 224 K HN 0.009 nan 8.250 nan 0.000 0.455 225 D N 1.402 121.818 120.400 0.025 0.000 2.312 225 D HA 0.025 4.665 4.640 0.000 0.000 0.248 225 D C 1.225 177.549 176.300 0.040 0.000 1.086 225 D CA -0.540 53.480 54.000 0.034 0.000 0.948 225 D CB 0.624 41.446 40.800 0.036 0.000 1.162 225 D HN 0.312 nan 8.370 nan 0.000 0.446 226 L N -0.060 121.195 121.223 0.052 0.000 2.026 226 L HA -0.292 4.048 4.340 0.000 0.000 0.231 226 L C 2.484 179.382 176.870 0.046 0.000 1.095 226 L CA 1.558 56.441 54.840 0.071 0.000 0.810 226 L CB -0.453 41.651 42.059 0.075 0.000 0.909 226 L HN 0.523 nan 8.230 nan 0.000 0.444 227 L N -0.456 120.783 121.223 0.028 0.000 2.089 227 L HA -0.299 4.041 4.340 0.000 0.000 0.213 227 L C 1.531 178.406 176.870 0.008 0.000 1.079 227 L CA 2.035 56.881 54.840 0.010 0.000 0.758 227 L CB -0.371 41.694 42.059 0.009 0.000 0.891 227 L HN 0.500 nan 8.230 nan 0.000 0.433 228 N N -1.958 116.752 118.700 0.017 0.000 2.270 228 N HA 0.020 4.760 4.740 0.000 0.000 0.198 228 N C -0.143 175.380 175.510 0.022 0.000 1.117 228 N CA -0.243 52.816 53.050 0.015 0.000 0.845 228 N CB 0.464 38.961 38.487 0.015 0.000 0.980 228 N HN 0.117 nan 8.380 nan 0.000 0.486 229 T N 0.709 115.283 114.554 0.034 0.000 2.869 229 T HA 0.186 4.536 4.350 0.000 0.000 0.295 229 T C 0.621 175.347 174.700 0.043 0.000 0.987 229 T CA -0.581 61.552 62.100 0.055 0.000 1.109 229 T CB 1.162 70.096 68.868 0.109 0.000 0.932 229 T HN 0.146 nan 8.240 nan 0.000 0.518 230 S N 2.951 118.678 115.700 0.045 0.000 2.632 230 S HA 0.307 4.777 4.470 0.000 0.000 0.267 230 S C 1.376 176.006 174.600 0.050 0.000 1.276 230 S CA -0.896 57.322 58.200 0.030 0.000 0.998 230 S CB 1.093 64.309 63.200 0.027 0.000 0.953 230 S HN 0.768 nan 8.310 nan 0.000 0.547 231 R N 1.136 121.647 120.500 0.018 0.000 2.083 231 R HA -0.150 4.190 4.340 0.000 0.000 0.237 231 R C 2.313 178.663 176.300 0.084 0.000 1.137 231 R CA 1.905 58.020 56.100 0.025 0.000 0.951 231 R CB -0.458 29.838 30.300 -0.007 0.000 0.851 231 R HN 0.860 nan 8.270 nan 0.000 0.434 232 K N -0.675 119.759 120.400 0.056 0.000 2.001 232 K HA -0.153 4.167 4.320 0.000 0.000 0.214 232 K C 1.977 178.618 176.600 0.068 0.000 1.050 232 K CA 1.982 58.301 56.287 0.054 0.000 0.934 232 K CB -0.541 31.981 32.500 0.036 0.000 0.718 232 K HN 0.358 nan 8.250 nan 0.000 0.443 233 G N -0.160 108.682 108.800 0.070 0.000 2.418 233 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 233 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 233 G C 1.427 176.377 174.900 0.084 0.000 1.158 233 G CA 1.044 46.181 45.100 0.061 0.000 0.771 233 G HN 0.488 nan 8.290 nan 0.000 0.545 234 Y N 1.144 121.437 120.300 -0.011 0.000 2.097 234 Y HA -0.079 4.471 4.550 0.000 0.000 0.282 234 Y C 2.601 178.497 175.900 -0.008 0.000 1.152 234 Y CA 1.554 59.647 58.100 -0.012 0.000 1.136 234 Y CB -0.232 38.223 38.460 -0.008 0.000 0.975 234 Y HN 0.097 nan 8.280 nan 0.000 0.498 235 L N -0.065 121.293 121.223 0.225 0.000 2.265 235 L HA -0.180 4.160 4.340 0.000 0.000 0.215 235 L C 1.955 178.835 176.870 0.017 0.000 1.117 235 L CA 1.605 56.515 54.840 0.116 0.000 0.782 235 L CB -0.540 41.586 42.059 0.112 0.000 0.914 235 L HN 0.290 nan 8.230 nan 0.000 0.441 236 D N 0.107 120.513 120.400 0.009 0.000 2.123 236 D HA -0.130 4.510 4.640 0.000 0.000 0.200 236 D C 2.224 178.492 176.300 -0.054 0.000 0.976 236 D CA 1.177 55.167 54.000 -0.016 0.000 0.831 236 D CB 0.202 41.001 40.800 -0.003 0.000 0.974 236 D HN 0.204 nan 8.370 nan 0.000 0.469 237 A N -0.136 122.627 122.820 -0.095 0.000 1.902 237 A HA -0.089 4.231 4.320 0.000 0.000 0.217 237 A C 2.184 179.689 177.584 -0.131 0.000 1.181 237 A CA 1.043 52.999 52.037 -0.135 0.000 0.623 237 A CB -0.779 18.101 19.000 -0.200 0.000 0.818 237 A HN 0.337 nan 8.150 nan 0.000 0.443 238 L N -0.755 120.371 121.223 -0.162 0.000 2.156 238 L HA -0.076 4.264 4.340 0.000 0.000 0.208 238 L C 2.858 179.730 176.870 0.004 0.000 1.095 238 L CA 1.566 56.344 54.840 -0.102 0.000 0.770 238 L CB -0.279 41.701 42.059 -0.130 0.000 0.914 238 L HN 0.457 nan 8.230 nan 0.000 0.439 239 S N -0.644 115.060 115.700 0.007 0.000 2.368 239 S HA -0.177 4.293 4.470 0.000 0.000 0.224 239 S C 2.108 176.753 174.600 0.075 0.000 1.029 239 S CA 1.361 59.597 58.200 0.060 0.000 0.988 239 S CB 0.040 63.246 63.200 0.011 0.000 0.838 239 S HN 0.194 nan 8.310 nan 0.000 0.462 240 K N 0.992 121.392 120.400 0.000 0.000 2.137 240 K HA 0.287 4.607 4.320 0.000 0.000 0.202 240 K C 2.331 178.931 176.600 0.000 0.000 1.052 240 K CA 1.276 57.541 56.287 -0.037 0.000 0.961 240 K CB -0.370 32.065 32.500 -0.107 0.000 0.741 240 K HN 0.289 nan 8.250 nan 0.000 0.452 241 S N -0.484 115.220 115.700 0.005 0.000 2.458 241 S HA 0.077 4.547 4.470 0.000 0.000 0.223 241 S C 1.529 176.167 174.600 0.062 0.000 1.019 241 S CA 0.708 58.936 58.200 0.047 0.000 0.937 241 S CB 0.259 63.460 63.200 0.001 0.000 0.788 241 S HN 0.146 nan 8.310 nan 0.000 0.511 242 S N -0.223 115.498 115.700 0.036 0.000 2.748 242 S HA 0.200 4.670 4.470 0.000 0.000 0.241 242 S C 1.432 176.042 174.600 0.016 0.000 1.064 242 S CA -0.236 57.965 58.200 0.002 0.000 0.892 242 S CB -0.574 62.632 63.200 0.010 0.000 0.810 242 S HN 0.477 nan 8.310 nan 0.000 0.555 243 Y N 3.978 124.280 120.300 0.003 0.000 2.224 243 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 243 Y C 2.584 178.523 175.900 0.065 0.000 1.146 243 Y CA 1.431 59.547 58.100 0.027 0.000 1.182 243 Y CB -0.637 37.841 38.460 0.030 0.000 0.983 243 Y HN 0.373 nan 8.280 nan 0.000 0.524 244 S N -0.020 115.712 115.700 0.053 0.000 2.387 244 S HA -0.282 4.189 4.470 0.000 0.000 0.230 244 S C 1.972 176.604 174.600 0.052 0.000 1.035 244 S CA 1.481 59.737 58.200 0.093 0.000 1.014 244 S CB -1.229 62.090 63.200 0.199 0.000 0.836 244 S HN 0.473 nan 8.310 nan 0.000 0.466 245 L N 1.828 123.014 121.223 -0.061 0.000 2.012 245 L HA 0.037 4.377 4.340 0.000 0.000 0.210 245 L C 2.235 179.005 176.870 -0.167 0.000 1.073 245 L CA 1.546 56.267 54.840 -0.198 0.000 0.748 245 L CB -0.648 41.143 42.059 -0.447 0.000 0.891 245 L HN 0.375 nan 8.230 nan 0.000 0.431 246 I N -1.452 118.947 120.570 -0.285 0.000 2.179 246 I HA -0.281 3.889 4.170 0.000 0.000 0.242 246 I C 2.661 178.599 176.117 -0.298 0.000 1.088 246 I CA 1.489 62.607 61.300 -0.302 0.000 1.357 246 I CB -0.693 37.066 38.000 -0.401 0.000 1.051 246 I HN 0.315 nan 8.210 nan 0.000 0.409 247 S N 1.005 116.430 115.700 -0.460 0.000 2.368 247 S HA -0.155 4.315 4.470 0.000 0.000 0.225 247 S C 2.119 176.813 174.600 0.157 0.000 1.030 247 S CA 1.106 59.231 58.200 -0.125 0.000 0.999 247 S CB -0.313 62.902 63.200 0.026 0.000 0.844 247 S HN 0.333 nan 8.310 nan 0.000 0.459 248 L N 0.955 122.281 121.223 0.172 0.000 2.013 248 L HA -0.184 4.156 4.340 0.000 0.000 0.212 248 L C 2.537 179.558 176.870 0.250 0.000 1.073 248 L CA 1.999 57.011 54.840 0.285 0.000 0.753 248 L CB -1.080 41.089 42.059 0.184 0.000 0.890 248 L HN 0.508 nan 8.230 nan 0.000 0.432 249 C N -0.476 118.870 119.300 0.078 0.000 2.462 249 C HA -0.172 4.288 4.460 0.000 0.000 0.278 249 C C 2.814 177.801 174.990 -0.005 0.000 1.253 249 C CA 0.890 59.925 59.018 0.029 0.000 1.713 249 C CB -0.727 26.990 27.740 -0.039 0.000 2.049 249 C HN 0.478 nan 8.230 nan 0.000 0.477 250 K N -0.364 119.985 120.400 -0.084 0.000 2.074 250 K HA -0.218 4.102 4.320 0.000 0.000 0.209 250 K C 1.767 178.209 176.600 -0.264 0.000 1.048 250 K CA 2.042 58.194 56.287 -0.226 0.000 0.926 250 K CB -0.293 31.988 32.500 -0.366 0.000 0.713 250 K HN 0.592 nan 8.250 nan 0.000 0.444 251 Y N -0.983 119.358 120.300 0.069 0.000 2.314 251 Y HA 0.001 4.551 4.550 0.000 0.000 0.294 251 Y C 1.908 177.755 175.900 -0.088 0.000 1.119 251 Y CA 0.747 58.852 58.100 0.009 0.000 1.179 251 Y CB -0.208 38.282 38.460 0.050 0.000 1.025 251 Y HN -0.004 nan 8.280 nan 0.000 0.541 252 F N -1.743 118.243 119.950 0.060 0.000 2.293 252 F HA -0.107 4.420 4.527 0.000 0.000 0.297 252 F C 2.410 178.147 175.800 -0.105 0.000 1.089 252 F CA 0.724 58.714 58.000 -0.017 0.000 1.377 252 F CB -0.524 38.483 39.000 0.011 0.000 1.051 252 F HN -0.166 nan 8.300 nan 0.000 0.511 253 V N 0.750 120.651 119.914 -0.023 0.000 2.439 253 V HA -0.354 3.766 4.120 0.000 0.000 0.253 253 V C 1.657 177.586 176.094 -0.275 0.000 1.074 253 V CA 2.497 64.637 62.300 -0.266 0.000 1.076 253 V CB -0.482 30.994 31.823 -0.579 0.000 0.664 253 V HN 0.328 nan 8.190 nan 0.000 0.461 254 N N 0.230 118.814 118.700 -0.194 0.000 2.409 254 N HA 0.078 4.818 4.740 0.000 0.000 0.179 254 N C 1.255 176.640 175.510 -0.209 0.000 1.032 254 N CA 1.489 54.444 53.050 -0.157 0.000 0.898 254 N CB -0.209 38.212 38.487 -0.110 0.000 0.971 254 N HN 0.806 nan 8.380 nan 0.000 0.441 255 I N -3.242 117.190 120.570 -0.230 0.000 3.889 255 I HA 0.362 4.532 4.170 0.000 0.000 0.332 255 I C -0.448 175.592 176.117 -0.129 0.000 1.493 255 I CA -0.087 61.028 61.300 -0.308 0.000 1.158 255 I CB -0.048 37.746 38.000 -0.343 0.000 1.117 255 I HN -0.167 nan 8.210 nan 0.000 0.411 256 M N 1.693 121.246 119.600 -0.079 0.000 2.311 256 M HA 0.482 4.962 4.480 0.000 0.000 0.325 256 M C -0.269 176.025 176.300 -0.010 0.000 1.061 256 M CA -0.497 54.794 55.300 -0.013 0.000 0.957 256 M CB 2.470 35.074 32.600 0.007 0.000 1.646 256 M HN 0.061 nan 8.290 nan 0.000 0.434 257 K N 1.942 122.350 120.400 0.014 0.000 2.132 257 K HA 0.381 4.702 4.320 0.000 0.000 0.240 257 K C -2.472 174.149 176.600 0.036 0.000 1.036 257 K CA -1.397 54.904 56.287 0.025 0.000 0.888 257 K CB -0.221 32.296 32.500 0.029 0.000 1.071 257 K HN 0.264 nan 8.250 nan 0.000 0.502 258 P HA 0.049 nan 4.420 nan 0.000 0.274 258 P C -0.895 176.427 177.300 0.037 0.000 1.231 258 P CA 0.121 63.252 63.100 0.051 0.000 0.790 258 P CB 0.718 32.445 31.700 0.045 0.000 0.951 259 Q N -2.125 117.698 119.800 0.037 0.000 2.385 259 Q HA -0.128 4.212 4.340 0.000 0.000 0.215 259 Q C -0.205 175.808 176.000 0.023 0.000 0.671 259 Q CA 0.534 56.353 55.803 0.026 0.000 1.335 259 Q CB -2.270 26.479 28.738 0.020 0.000 1.425 259 Q HN 0.446 nan 8.270 nan 0.000 0.781 260 S N 0.126 115.842 115.700 0.026 0.000 2.600 260 S HA 0.447 4.917 4.470 0.000 0.000 0.265 260 S C 0.065 174.674 174.600 0.016 0.000 1.325 260 S CA -0.204 58.009 58.200 0.022 0.000 1.002 260 S CB 1.810 65.025 63.200 0.026 0.000 0.921 260 S HN 0.312 nan 8.310 nan 0.000 0.554 261 S N 0.351 116.057 115.700 0.011 0.000 2.542 261 S HA 0.750 5.220 4.470 0.000 0.000 0.293 261 S C -1.019 173.579 174.600 -0.004 0.000 1.089 261 S CA -0.786 57.416 58.200 0.002 0.000 0.961 261 S CB 0.318 63.517 63.200 -0.002 0.000 1.062 261 S HN 0.549 nan 8.310 nan 0.000 0.483 262 I N 4.373 124.936 120.570 -0.011 0.000 2.689 262 I HA 0.636 4.806 4.170 0.000 0.000 0.299 262 I C -0.660 175.440 176.117 -0.028 0.000 1.059 262 I CA -1.032 60.255 61.300 -0.022 0.000 1.055 262 I CB 2.008 39.993 38.000 -0.025 0.000 1.243 262 I HN 0.723 nan 8.210 nan 0.000 0.425 263 I N 1.406 121.956 120.570 -0.033 0.000 2.913 263 I HA 0.789 4.959 4.170 0.000 0.000 0.302 263 I C -0.734 175.369 176.117 -0.023 0.000 1.246 263 I CA -0.380 60.899 61.300 -0.034 0.000 1.010 263 I CB 2.404 40.382 38.000 -0.037 0.000 1.259 263 I HN 0.634 nan 8.210 nan 0.000 0.434 264 S N 4.241 119.924 115.700 -0.028 0.000 2.685 264 S HA 0.776 5.246 4.470 0.000 0.000 0.282 264 S C -1.331 173.266 174.600 -0.004 0.000 1.159 264 S CA -0.896 57.308 58.200 0.008 0.000 0.833 264 S CB 2.040 65.178 63.200 -0.102 0.000 1.151 264 S HN 0.629 nan 8.310 nan 0.000 0.485 265 L N 1.223 122.470 121.223 0.040 0.000 2.334 265 L HA 0.810 5.150 4.340 0.000 0.000 0.273 265 L C 0.373 177.268 176.870 0.042 0.000 1.013 265 L CA -0.160 54.683 54.840 0.004 0.000 0.816 265 L CB 1.486 43.542 42.059 -0.006 0.000 1.278 265 L HN 1.097 nan 8.230 nan 0.000 0.431 266 T N 1.106 115.683 114.554 0.038 0.000 2.778 266 T HA 0.623 4.973 4.350 0.000 0.000 0.293 266 T C -1.905 172.888 174.700 0.154 0.000 1.144 266 T CA -0.289 61.865 62.100 0.090 0.000 1.010 266 T CB 1.706 70.604 68.868 0.049 0.000 1.325 266 T HN 0.382 nan 8.240 nan 0.000 0.515 267 Y N 0.624 120.921 120.300 -0.005 0.000 2.457 267 Y HA 0.454 5.004 4.550 0.000 0.000 0.343 267 Y C 0.786 176.672 175.900 -0.024 0.000 0.994 267 Y CA -1.230 56.836 58.100 -0.056 0.000 1.031 267 Y CB 1.451 39.790 38.460 -0.203 0.000 1.246 267 Y HN 0.939 nan 8.280 nan 0.000 0.449 268 H N 4.013 122.800 119.070 -0.471 0.000 2.496 268 H HA -0.124 4.432 4.556 0.000 0.000 0.296 268 H C 1.736 176.682 175.328 -0.637 0.000 1.107 268 H CA 1.996 57.754 56.048 -0.484 0.000 1.263 268 H CB 0.059 29.622 29.762 -0.331 0.000 1.369 268 H HN 0.742 nan 8.280 nan 0.000 0.541 269 A N -0.344 121.757 122.820 -1.199 0.000 2.131 269 A HA -0.197 4.123 4.320 0.000 0.000 0.220 269 A C 2.561 179.941 177.584 -0.341 0.000 1.158 269 A CA 1.620 53.219 52.037 -0.731 0.000 0.665 269 A CB -0.794 17.822 19.000 -0.641 0.000 0.795 269 A HN 0.662 nan 8.150 nan 0.000 0.460 270 S N -1.094 114.435 115.700 -0.285 0.000 2.402 270 S HA -0.146 4.325 4.470 0.000 0.000 0.229 270 S C 1.733 176.226 174.600 -0.179 0.000 1.021 270 S CA 1.208 59.325 58.200 -0.139 0.000 0.974 270 S CB -0.188 62.965 63.200 -0.077 0.000 0.800 270 S HN 0.580 nan 8.310 nan 0.000 0.484 271 Q N 0.560 120.170 119.800 -0.316 0.000 2.373 271 Q HA 0.378 4.718 4.340 0.000 0.000 0.210 271 Q C -0.014 175.786 176.000 -0.334 0.000 0.913 271 Q CA 0.780 56.403 55.803 -0.299 0.000 0.911 271 Q CB 0.172 28.742 28.738 -0.281 0.000 1.040 271 Q HN 0.422 nan 8.270 nan 0.000 0.521 272 K N 0.603 120.708 120.400 -0.490 0.000 2.426 272 K HA 0.363 4.683 4.320 0.000 0.000 0.251 272 K C -0.685 175.772 176.600 -0.238 0.000 0.941 272 K CA -0.836 55.259 56.287 -0.320 0.000 0.808 272 K CB 2.838 35.144 32.500 -0.323 0.000 1.265 272 K HN -0.033 nan 8.250 nan 0.000 0.432 273 V N 0.986 120.827 119.914 -0.121 0.000 2.555 273 V HA 0.441 4.561 4.120 0.000 0.000 0.286 273 V C -0.241 175.830 176.094 -0.039 0.000 1.044 273 V CA -0.393 61.867 62.300 -0.066 0.000 1.026 273 V CB 0.893 32.703 31.823 -0.023 0.000 0.981 273 V HN 0.443 nan 8.190 nan 0.000 0.480 274 V N 3.922 123.835 119.914 -0.003 0.000 2.380 274 V HA 0.663 4.783 4.120 0.000 0.000 0.286 274 V C -2.475 173.685 176.094 0.109 0.000 1.015 274 V CA -1.903 60.429 62.300 0.054 0.000 0.834 274 V CB 0.654 32.523 31.823 0.076 0.000 1.009 274 V HN 0.861 nan 8.190 nan 0.000 0.428 275 P HA 0.522 nan 4.420 nan 0.000 0.268 275 P C 1.131 178.502 177.300 0.119 0.000 1.205 275 P CA 1.519 64.672 63.100 0.089 0.000 0.771 275 P CB 1.189 32.926 31.700 0.061 0.000 0.858 276 G N 1.269 110.141 108.800 0.121 0.000 2.254 276 G HA2 -0.281 3.680 3.960 0.000 0.000 0.225 276 G HA3 -0.281 3.680 3.960 0.000 0.000 0.225 276 G C -0.084 174.931 174.900 0.191 0.000 1.003 276 G CA -0.382 44.795 45.100 0.128 0.000 0.622 276 G HN 0.529 nan 8.290 nan 0.000 0.507 277 Y N 3.228 123.578 120.300 0.084 0.000 2.821 277 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 277 Y C 1.074 177.017 175.900 0.073 0.000 1.251 277 Y CA -0.108 58.054 58.100 0.103 0.000 1.494 277 Y CB -0.105 38.475 38.460 0.199 0.000 1.493 277 Y HN 0.363 nan 8.280 nan 0.000 0.496 278 G N 0.508 109.278 108.800 -0.049 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 0.847 175.668 174.900 -0.131 0.000 1.374 278 G CA -0.425 44.641 45.100 -0.057 0.000 1.039 278 G HN 0.963 nan 8.290 nan 0.000 0.576 279 G N -2.057 106.711 108.800 -0.053 0.000 2.189 279 G HA2 0.208 4.168 3.960 0.000 0.000 0.267 279 G HA3 0.208 4.168 3.960 0.000 0.000 0.267 279 G C 1.517 176.380 174.900 -0.061 0.000 0.975 279 G CA 1.338 46.408 45.100 -0.051 0.000 0.644 279 G HN 2.531 nan 8.290 nan 0.000 0.537 280 G N -1.563 107.199 108.800 -0.063 0.000 2.141 280 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 280 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 280 G C 1.090 175.862 174.900 -0.213 0.000 0.984 280 G CA 1.009 46.034 45.100 -0.125 0.000 0.660 280 G HN 0.619 nan 8.290 nan 0.000 0.525 281 M N 1.533 120.990 119.600 -0.239 0.000 2.229 281 M HA -0.027 4.453 4.480 0.000 0.000 0.264 281 M C 2.793 179.073 176.300 -0.033 0.000 1.063 281 M CA 2.220 57.354 55.300 -0.277 0.000 1.114 281 M CB -1.052 31.125 32.600 -0.704 0.000 1.387 281 M HN 0.737 nan 8.290 nan 0.000 0.420 282 S N -0.751 114.988 115.700 0.065 0.000 2.402 282 S HA -0.059 4.411 4.470 0.000 0.000 0.229 282 S C 1.959 176.605 174.600 0.077 0.000 1.021 282 S CA 1.403 59.739 58.200 0.226 0.000 0.974 282 S CB -0.480 62.849 63.200 0.214 0.000 0.800 282 S HN 0.419 nan 8.310 nan 0.000 0.484 283 S N 2.557 118.262 115.700 0.009 0.000 2.387 283 S HA 0.200 4.671 4.470 0.000 0.000 0.226 283 S C 2.299 176.860 174.600 -0.064 0.000 1.026 283 S CA 0.850 59.037 58.200 -0.022 0.000 0.972 283 S CB -0.750 62.412 63.200 -0.063 0.000 0.814 283 S HN 0.771 nan 8.310 nan 0.000 0.477 284 A N 2.153 124.910 122.820 -0.104 0.000 1.930 284 A HA -0.062 4.258 4.320 0.000 0.000 0.217 284 A C 2.072 179.652 177.584 -0.007 0.000 1.175 284 A CA 1.101 53.091 52.037 -0.078 0.000 0.627 284 A CB -0.281 18.663 19.000 -0.093 0.000 0.815 284 A HN 0.193 nan 8.150 nan 0.000 0.443 285 K N 0.129 120.557 120.400 0.046 0.000 2.097 285 K HA 0.006 4.326 4.320 0.000 0.000 0.205 285 K C 2.205 178.819 176.600 0.023 0.000 1.050 285 K CA 1.309 57.636 56.287 0.067 0.000 0.938 285 K CB -0.878 31.708 32.500 0.143 0.000 0.718 285 K HN 0.441 nan 8.250 nan 0.000 0.442 286 A N 1.398 124.226 122.820 0.013 0.000 1.933 286 A HA -0.076 4.244 4.320 0.000 0.000 0.218 286 A C 2.397 179.982 177.584 0.001 0.000 1.175 286 A CA 2.035 54.071 52.037 -0.001 0.000 0.628 286 A CB -0.528 18.472 19.000 0.001 0.000 0.814 286 A HN 0.291 nan 8.150 nan 0.000 0.444 287 A N -0.561 122.260 122.820 0.002 0.000 1.898 287 A HA 0.030 4.350 4.320 0.000 0.000 0.216 287 A C 2.114 179.695 177.584 -0.004 0.000 1.181 287 A CA 1.556 53.597 52.037 0.006 0.000 0.620 287 A CB -0.629 18.377 19.000 0.009 0.000 0.819 287 A HN 0.638 nan 8.150 nan 0.000 0.442 288 L N 0.256 121.469 121.223 -0.017 0.000 2.012 288 L HA -0.207 4.133 4.340 0.000 0.000 0.210 288 L C 2.230 179.079 176.870 -0.036 0.000 1.073 288 L CA 2.505 57.319 54.840 -0.044 0.000 0.748 288 L CB -0.544 41.484 42.059 -0.053 0.000 0.891 288 L HN 0.532 nan 8.230 nan 0.000 0.431 289 E N -1.418 118.771 120.200 -0.019 0.000 2.072 289 E HA -0.212 4.138 4.350 0.000 0.000 0.191 289 E C 2.261 178.854 176.600 -0.011 0.000 0.985 289 E CA 1.278 57.669 56.400 -0.015 0.000 0.801 289 E CB -0.194 29.500 29.700 -0.010 0.000 0.750 289 E HN 0.534 nan 8.360 nan 0.000 0.452 290 S N 0.656 116.353 115.700 -0.006 0.000 2.387 290 S HA -0.143 4.327 4.470 0.000 0.000 0.226 290 S C 1.419 176.022 174.600 0.005 0.000 1.026 290 S CA 1.231 59.431 58.200 -0.000 0.000 0.972 290 S CB -0.107 63.096 63.200 0.005 0.000 0.814 290 S HN 0.136 nan 8.310 nan 0.000 0.477 291 D N 0.671 121.074 120.400 0.004 0.000 2.219 291 D HA -0.002 4.638 4.640 0.000 0.000 0.205 291 D C 1.876 178.179 176.300 0.004 0.000 0.970 291 D CA 1.003 55.009 54.000 0.011 0.000 0.851 291 D CB -0.673 40.124 40.800 -0.004 0.000 0.943 291 D HN 0.378 nan 8.370 nan 0.000 0.488 292 T N 0.381 114.927 114.554 -0.013 0.000 2.915 292 T HA -0.056 4.294 4.350 0.000 0.000 0.269 292 T C 1.962 176.666 174.700 0.006 0.000 1.071 292 T CA 0.769 62.860 62.100 -0.015 0.000 1.132 292 T CB 0.215 69.066 68.868 -0.028 0.000 0.878 292 T HN 0.154 nan 8.240 nan 0.000 0.479 293 R N 0.185 120.690 120.500 0.009 0.000 2.057 293 R HA 0.060 4.400 4.340 0.000 0.000 0.224 293 R C 2.545 178.864 176.300 0.031 0.000 1.136 293 R CA 0.739 56.847 56.100 0.013 0.000 0.968 293 R CB -0.612 29.686 30.300 -0.003 0.000 0.863 293 R HN 0.191 nan 8.270 nan 0.000 0.433 294 V N 1.960 121.895 119.914 0.035 0.000 2.324 294 V HA -0.261 3.859 4.120 0.000 0.000 0.250 294 V C 2.323 178.501 176.094 0.141 0.000 1.060 294 V CA 1.750 64.089 62.300 0.065 0.000 1.042 294 V CB -0.481 31.401 31.823 0.099 0.000 0.650 294 V HN 0.296 nan 8.190 nan 0.000 0.450 295 L N -0.087 121.213 121.223 0.128 0.000 2.093 295 L HA -0.113 4.227 4.340 0.000 0.000 0.208 295 L C 2.712 179.654 176.870 0.119 0.000 1.085 295 L CA 1.368 56.295 54.840 0.145 0.000 0.755 295 L CB -0.768 41.332 42.059 0.068 0.000 0.904 295 L HN 0.366 nan 8.230 nan 0.000 0.435 296 A N -0.615 122.252 122.820 0.078 0.000 1.972 296 A HA -0.279 4.041 4.320 0.000 0.000 0.219 296 A C 2.167 179.792 177.584 0.068 0.000 1.169 296 A CA 1.467 53.541 52.037 0.061 0.000 0.635 296 A CB -0.757 18.269 19.000 0.043 0.000 0.810 296 A HN 0.482 nan 8.150 nan 0.000 0.446 297 Y N 0.331 120.585 120.300 -0.077 0.000 2.114 297 Y HA -0.247 4.304 4.550 0.000 0.000 0.284 297 Y C 2.555 178.384 175.900 -0.119 0.000 1.143 297 Y CA 2.217 60.225 58.100 -0.152 0.000 1.135 297 Y CB -0.522 37.756 38.460 -0.304 0.000 0.980 297 Y HN 0.472 nan 8.280 nan 0.000 0.499 298 H N 0.032 119.080 119.070 -0.038 0.000 2.299 298 H HA -0.110 4.446 4.556 0.000 0.000 0.302 298 H C 2.470 177.783 175.328 -0.024 0.000 1.078 298 H CA 1.992 57.975 56.048 -0.108 0.000 1.323 298 H CB -0.691 29.113 29.762 0.070 0.000 1.381 298 H HN 0.376 nan 8.280 nan 0.000 0.498 299 L N 0.004 121.353 121.223 0.211 0.000 2.131 299 L HA -0.084 4.256 4.340 0.000 0.000 0.210 299 L C 2.744 179.708 176.870 0.158 0.000 1.092 299 L CA 0.948 55.948 54.840 0.267 0.000 0.759 299 L CB -0.647 41.499 42.059 0.145 0.000 0.903 299 L HN 0.291 nan 8.230 nan 0.000 0.435 300 G N -0.336 108.484 108.800 0.033 0.000 2.434 300 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 300 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 300 G C 1.687 176.542 174.900 -0.075 0.000 1.202 300 G CA 0.163 45.254 45.100 -0.016 0.000 0.788 300 G HN 0.113 nan 8.290 nan 0.000 0.539 301 R N 0.750 121.133 120.500 -0.195 0.000 2.096 301 R HA -0.020 4.320 4.340 0.000 0.000 0.235 301 R C 2.160 178.338 176.300 -0.202 0.000 1.127 301 R CA 1.448 57.408 56.100 -0.234 0.000 0.968 301 R CB -0.997 29.050 30.300 -0.423 0.000 0.861 301 R HN 0.554 nan 8.270 nan 0.000 0.440 302 N N -1.304 117.252 118.700 -0.240 0.000 2.409 302 N HA -0.016 4.724 4.740 0.000 0.000 0.174 302 N C 0.509 175.663 175.510 -0.593 0.000 1.037 302 N CA 0.494 53.273 53.050 -0.452 0.000 0.898 302 N CB 0.263 38.359 38.487 -0.652 0.000 1.010 302 N HN 0.221 nan 8.380 nan 0.000 0.445 303 Y N -0.687 119.590 120.300 -0.038 0.000 2.499 303 Y HA 0.260 4.810 4.550 0.000 0.000 0.253 303 Y C 0.163 176.050 175.900 -0.022 0.000 1.105 303 Y CA -0.622 57.463 58.100 -0.025 0.000 1.240 303 Y CB 0.302 38.752 38.460 -0.016 0.000 1.289 303 Y HN -0.133 nan 8.280 nan 0.000 0.534 304 N N 1.222 119.978 118.700 0.094 0.000 2.758 304 N HA -0.203 4.537 4.740 0.000 0.000 0.248 304 N C -1.165 174.387 175.510 0.070 0.000 1.076 304 N CA 0.437 53.519 53.050 0.053 0.000 0.696 304 N CB -1.349 37.157 38.487 0.032 0.000 0.979 304 N HN 0.433 nan 8.380 nan 0.000 0.550 305 I N 0.526 121.152 120.570 0.094 0.000 2.530 305 I HA 0.400 4.570 4.170 0.000 0.000 0.297 305 I C 0.661 176.803 176.117 0.043 0.000 1.011 305 I CA -0.837 60.501 61.300 0.062 0.000 1.107 305 I CB 1.677 39.709 38.000 0.052 0.000 1.285 305 I HN 0.015 nan 8.210 nan 0.000 0.436 306 R N 5.470 125.985 120.500 0.024 0.000 2.598 306 R HA 0.751 5.092 4.340 0.000 0.000 0.279 306 R C -0.924 175.380 176.300 0.007 0.000 0.984 306 R CA -0.845 55.264 56.100 0.016 0.000 0.999 306 R CB 2.396 32.702 30.300 0.009 0.000 1.114 306 R HN 0.538 nan 8.270 nan 0.000 0.493 307 I N 1.364 121.936 120.570 0.004 0.000 2.610 307 I HA 0.350 4.520 4.170 0.000 0.000 0.289 307 I C -1.558 174.552 176.117 -0.011 0.000 1.163 307 I CA -0.513 60.783 61.300 -0.007 0.000 1.044 307 I CB 1.707 39.703 38.000 -0.007 0.000 1.251 307 I HN 0.653 nan 8.210 nan 0.000 0.424 308 N N 3.546 122.234 118.700 -0.021 0.000 2.571 308 N HA 0.472 5.212 4.740 0.000 0.000 0.273 308 N C -1.491 173.999 175.510 -0.033 0.000 1.340 308 N CA -0.506 52.530 53.050 -0.023 0.000 0.789 308 N CB 2.509 40.983 38.487 -0.022 0.000 1.514 308 N HN 0.497 nan 8.380 nan 0.000 0.499 309 T N 0.196 114.730 114.554 -0.033 0.000 2.906 309 T HA 0.655 5.006 4.350 0.000 0.000 0.295 309 T C -1.092 173.583 174.700 -0.041 0.000 1.061 309 T CA -0.511 61.566 62.100 -0.039 0.000 1.000 309 T CB 0.745 69.591 68.868 -0.036 0.000 1.103 309 T HN 0.282 nan 8.240 nan 0.000 0.486 310 I N 3.133 123.671 120.570 -0.053 0.000 2.362 310 I HA 0.335 4.505 4.170 0.000 0.000 0.289 310 I C 0.228 176.304 176.117 -0.068 0.000 0.994 310 I CA -0.667 60.589 61.300 -0.074 0.000 1.158 310 I CB 1.904 39.833 38.000 -0.119 0.000 1.315 310 I HN 0.491 nan 8.210 nan 0.000 0.451 311 S N 5.823 121.497 115.700 -0.043 0.000 2.409 311 S HA 0.602 5.072 4.470 0.000 0.000 0.308 311 S C 0.076 174.662 174.600 -0.023 0.000 1.080 311 S CA -0.561 57.640 58.200 0.001 0.000 1.081 311 S CB 0.132 63.345 63.200 0.022 0.000 1.009 311 S HN 0.646 nan 8.310 nan 0.000 0.502 312 A N 4.085 126.878 122.820 -0.044 0.000 2.286 312 A HA 0.783 5.104 4.320 0.000 0.000 0.286 312 A C 0.899 178.509 177.584 0.043 0.000 1.097 312 A CA -0.264 51.715 52.037 -0.097 0.000 0.821 312 A CB 0.300 19.068 19.000 -0.386 0.000 1.076 312 A HN 0.862 nan 8.150 nan 0.000 0.490 313 G N -0.015 108.818 108.800 0.056 0.000 2.553 313 G HA2 0.518 4.478 3.960 0.000 0.000 0.278 313 G HA3 0.518 4.478 3.960 0.000 0.000 0.278 313 G C -2.560 172.391 174.900 0.085 0.000 1.349 313 G CA -0.995 44.151 45.100 0.077 0.000 1.037 313 G HN 0.599 nan 8.290 nan 0.000 0.508 314 P HA 0.442 nan 4.420 nan 0.000 0.280 314 P C -1.023 176.271 177.300 -0.010 0.000 1.244 314 P CA -0.372 62.711 63.100 -0.028 0.000 0.784 314 P CB 1.388 33.061 31.700 -0.045 0.000 0.913 315 L N 2.056 123.227 121.223 -0.087 0.000 2.436 315 L HA 0.432 4.773 4.340 0.000 0.000 0.268 315 L C -0.287 176.476 176.870 -0.178 0.000 0.974 315 L CA -0.754 53.970 54.840 -0.193 0.000 0.826 315 L CB 2.110 43.843 42.059 -0.544 0.000 1.291 315 L HN 0.177 nan 8.230 nan 0.000 0.406 316 K N 3.297 123.613 120.400 -0.140 0.000 2.150 316 K HA 0.435 4.755 4.320 0.000 0.000 0.261 316 K C -0.506 176.017 176.600 -0.128 0.000 1.127 316 K CA -0.025 56.197 56.287 -0.108 0.000 0.989 316 K CB 0.071 32.527 32.500 -0.074 0.000 1.475 316 K HN 0.772 nan 8.250 nan 0.000 0.391 317 S N 1.815 117.431 115.700 -0.140 0.000 2.739 317 S HA 0.342 4.812 4.470 0.000 0.000 0.306 317 S C 1.038 175.588 174.600 -0.083 0.000 1.115 317 S CA -1.005 57.113 58.200 -0.136 0.000 0.985 317 S CB 1.705 64.794 63.200 -0.184 0.000 1.133 317 S HN 0.642 nan 8.310 nan 0.000 0.541 318 R N 0.039 120.499 120.500 -0.066 0.000 2.080 318 R HA -0.127 4.213 4.340 0.000 0.000 0.236 318 R C 2.469 178.755 176.300 -0.023 0.000 1.137 318 R CA 1.757 57.838 56.100 -0.031 0.000 0.943 318 R CB -1.179 29.115 30.300 -0.011 0.000 0.846 318 R HN 0.837 nan 8.270 nan 0.000 0.431 319 A N 0.760 123.561 122.820 -0.032 0.000 1.859 319 A HA -0.223 4.097 4.320 0.000 0.000 0.217 319 A C 2.375 179.951 177.584 -0.015 0.000 1.198 319 A CA 2.159 54.181 52.037 -0.024 0.000 0.629 319 A CB -1.105 17.875 19.000 -0.033 0.000 0.830 319 A HN 0.551 nan 8.150 nan 0.000 0.446 320 A N -1.225 121.579 122.820 -0.027 0.000 1.903 320 A HA -0.195 4.125 4.320 0.000 0.000 0.219 320 A C 2.297 179.875 177.584 -0.010 0.000 1.191 320 A CA 2.639 54.664 52.037 -0.020 0.000 0.638 320 A CB -1.549 17.416 19.000 -0.059 0.000 0.823 320 A HN 0.481 nan 8.150 nan 0.000 0.451 321 T N 0.191 114.733 114.554 -0.019 0.000 2.881 321 T HA 0.001 4.351 4.350 0.000 0.000 0.270 321 T C 2.095 176.796 174.700 0.001 0.000 1.068 321 T CA 1.323 63.417 62.100 -0.010 0.000 1.131 321 T CB -0.444 68.415 68.868 -0.015 0.000 0.871 321 T HN 0.658 nan 8.240 nan 0.000 0.479 322 A N 1.821 124.642 122.820 0.003 0.000 1.986 322 A HA -0.108 4.212 4.320 0.000 0.000 0.220 322 A C 2.182 179.771 177.584 0.008 0.000 1.171 322 A CA 1.100 53.141 52.037 0.007 0.000 0.640 322 A CB -0.709 18.295 19.000 0.005 0.000 0.811 322 A HN 0.463 nan 8.150 nan 0.000 0.451 323 I N -0.214 120.364 120.570 0.013 0.000 2.118 323 I HA -0.243 3.927 4.170 0.000 0.000 0.241 323 I C 0.893 177.023 176.117 0.022 0.000 1.070 323 I CA 1.546 62.859 61.300 0.023 0.000 1.327 323 I CB -1.692 36.341 38.000 0.056 0.000 1.034 323 I HN 0.688 nan 8.210 nan 0.000 0.405 324 N N 2.357 121.069 118.700 0.020 0.000 2.424 324 N HA -0.216 4.524 4.740 0.000 0.000 0.295 324 N C -0.452 175.071 175.510 0.023 0.000 1.468 324 N CA 0.748 53.809 53.050 0.018 0.000 0.651 324 N CB -0.020 38.476 38.487 0.014 0.000 0.969 324 N HN 0.394 nan 8.380 nan 0.000 0.482 325 K N 0.000 120.415 120.400 0.025 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.304 56.287 0.029 0.000 0.838 325 K CB 0.000 32.525 32.500 0.042 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543