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 2foi_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 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 29.702 29.700 0.004 0.000 0.812 98 D N 2.064 122.456 120.400 -0.015 0.000 2.498 98 D HA 0.510 5.150 4.640 0.000 0.000 0.247 98 D C 0.232 176.516 176.300 -0.027 0.000 1.070 98 D CA -0.430 53.562 54.000 -0.013 0.000 0.842 98 D CB 1.702 42.493 40.800 -0.015 0.000 1.361 98 D HN 0.186 nan 8.370 nan 0.000 0.484 99 I N 0.806 121.367 120.570 -0.014 0.000 2.474 99 I HA 0.370 4.540 4.170 0.000 0.000 0.294 99 I C -0.213 175.903 176.117 -0.002 0.000 1.005 99 I CA -0.800 60.484 61.300 -0.025 0.000 1.113 99 I CB 1.487 39.483 38.000 -0.006 0.000 1.289 99 I HN 0.327 nan 8.210 nan 0.000 0.436 100 C N 6.921 126.203 119.300 -0.029 0.000 2.364 100 C HA 0.521 4.981 4.460 0.000 0.000 0.324 100 C C -0.419 174.588 174.990 0.028 0.000 1.234 100 C CA -0.729 58.283 59.018 -0.009 0.000 1.417 100 C CB 0.257 27.959 27.740 -0.063 0.000 2.101 100 C HN 0.734 nan 8.230 nan 0.000 0.466 101 F N 7.211 127.106 119.950 -0.092 0.000 2.421 101 F HA 0.615 5.142 4.527 0.000 0.000 0.358 101 F C -0.090 175.606 175.800 -0.172 0.000 1.115 101 F CA -0.502 57.425 58.000 -0.122 0.000 1.160 101 F CB 0.459 39.416 39.000 -0.071 0.000 1.123 101 F HN 0.509 nan 8.300 nan 0.000 0.508 102 I N 7.032 127.279 120.570 -0.538 0.000 2.307 102 I HA 0.317 4.487 4.170 0.000 0.000 0.289 102 I C -0.094 175.516 176.117 -0.846 0.000 1.021 102 I CA -0.566 60.428 61.300 -0.511 0.000 1.224 102 I CB 1.204 39.137 38.000 -0.111 0.000 1.376 102 I HN 0.654 nan 8.210 nan 0.000 0.470 103 A N 5.288 127.501 122.820 -1.011 0.000 2.269 103 A HA 0.716 5.036 4.320 0.000 0.000 0.302 103 A C 0.609 177.887 177.584 -0.510 0.000 1.266 103 A CA -0.126 51.289 52.037 -1.037 0.000 0.894 103 A CB 0.247 18.529 19.000 -1.196 0.000 1.147 103 A HN 1.055 nan 8.150 nan 0.000 0.537 104 G N 1.440 110.052 108.800 -0.313 0.000 2.599 104 G HA2 0.102 4.062 3.960 0.000 0.000 0.440 104 G HA3 0.102 4.062 3.960 0.000 0.000 0.440 104 G C -0.845 173.948 174.900 -0.179 0.000 1.018 104 G CA -0.121 44.863 45.100 -0.193 0.000 1.311 104 G HN 1.301 nan 8.290 nan 0.000 0.604 105 I N 0.734 121.177 120.570 -0.212 0.000 2.743 105 I HA 0.625 4.795 4.170 0.000 0.000 0.292 105 I C 0.701 176.591 176.117 -0.378 0.000 1.343 105 I CA -0.229 60.888 61.300 -0.305 0.000 1.038 105 I CB 1.997 39.703 38.000 -0.490 0.000 1.311 105 I HN 0.541 nan 8.210 nan 0.000 0.426 106 G N 4.200 112.855 108.800 -0.241 0.000 3.215 106 G HA2 0.329 4.289 3.960 0.000 0.000 0.236 106 G HA3 0.329 4.289 3.960 0.000 0.000 0.236 106 G C -0.559 174.439 174.900 0.163 0.000 1.029 106 G CA 0.590 45.638 45.100 -0.087 0.000 0.909 106 G HN 0.683 nan 8.290 nan 0.000 0.543 107 D N -2.020 118.414 120.400 0.057 0.000 3.213 107 D HA 0.236 4.876 4.640 0.000 0.000 0.357 107 D C 0.463 176.497 176.300 -0.444 0.000 1.446 107 D CA 0.441 54.413 54.000 -0.046 0.000 0.893 107 D CB -0.079 40.683 40.800 -0.063 0.000 1.466 107 D HN 0.011 nan 8.370 nan 0.000 0.541 108 T N -3.307 110.796 114.554 -0.751 0.000 3.174 108 T HA 0.279 4.629 4.350 0.000 0.000 0.269 108 T C -0.062 174.342 174.700 -0.492 0.000 1.017 108 T CA -0.329 61.119 62.100 -1.087 0.000 0.899 108 T CB -0.562 67.152 68.868 -1.923 0.000 1.077 108 T HN 0.302 nan 8.240 nan 0.000 0.552 109 N N 1.173 119.704 118.700 -0.281 0.000 2.236 109 N HA 0.254 4.994 4.740 0.000 0.000 0.196 109 N C 0.929 176.341 175.510 -0.164 0.000 1.114 109 N CA 0.042 52.984 53.050 -0.181 0.000 0.859 109 N CB 0.804 39.201 38.487 -0.149 0.000 0.982 109 N HN 0.609 nan 8.380 nan 0.000 0.493 110 G N -0.836 107.885 108.800 -0.131 0.000 2.613 110 G HA2 0.289 4.249 3.960 0.000 0.000 0.303 110 G HA3 0.289 4.249 3.960 0.000 0.000 0.303 110 G C 0.051 174.904 174.900 -0.078 0.000 1.312 110 G CA -0.329 44.679 45.100 -0.153 0.000 1.036 110 G HN -0.060 nan 8.290 nan 0.000 0.513 111 Y N 0.534 120.846 120.300 0.021 0.000 2.314 111 Y HA 0.022 4.572 4.550 0.000 0.000 0.293 111 Y C 2.896 178.817 175.900 0.035 0.000 1.129 111 Y CA 1.169 59.286 58.100 0.028 0.000 1.201 111 Y CB -0.576 37.889 38.460 0.009 0.000 0.999 111 Y HN 0.516 nan 8.280 nan 0.000 0.541 112 G N -0.334 108.568 108.800 0.169 0.000 2.469 112 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 112 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 112 G C 1.703 176.699 174.900 0.160 0.000 1.150 112 G CA 0.764 45.927 45.100 0.105 0.000 0.763 112 G HN 0.536 nan 8.290 nan 0.000 0.561 113 W N 1.697 122.976 121.300 -0.036 0.000 2.355 113 W HA -0.094 4.566 4.660 0.000 0.000 0.309 113 W C 2.464 179.011 176.519 0.046 0.000 1.206 113 W CA 1.562 58.895 57.345 -0.020 0.000 1.284 113 W CB -0.510 28.883 29.460 -0.112 0.000 1.145 113 W HN 0.254 nan 8.180 nan 0.000 0.502 114 G N 0.913 109.834 108.800 0.202 0.000 2.450 114 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 114 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 114 G C 1.524 176.441 174.900 0.028 0.000 1.130 114 G CA 1.244 46.414 45.100 0.118 0.000 0.760 114 G HN 0.309 nan 8.290 nan 0.000 0.557 115 I N 1.056 121.650 120.570 0.041 0.000 2.286 115 I HA -0.095 4.075 4.170 0.000 0.000 0.245 115 I C 3.285 179.363 176.117 -0.065 0.000 1.104 115 I CA 0.793 62.090 61.300 -0.004 0.000 1.397 115 I CB -0.229 37.776 38.000 0.007 0.000 1.072 115 I HN 0.239 nan 8.210 nan 0.000 0.417 116 A N 1.051 123.815 122.820 -0.093 0.000 1.883 116 A HA -0.256 4.064 4.320 0.000 0.000 0.217 116 A C 2.304 179.735 177.584 -0.254 0.000 1.186 116 A CA 1.809 53.734 52.037 -0.187 0.000 0.624 116 A CB -0.513 18.387 19.000 -0.167 0.000 0.822 116 A HN 0.322 nan 8.150 nan 0.000 0.444 117 K N -0.716 119.500 120.400 -0.308 0.000 2.097 117 K HA -0.131 4.189 4.320 0.000 0.000 0.206 117 K C 1.929 178.460 176.600 -0.115 0.000 1.049 117 K CA 1.394 57.545 56.287 -0.227 0.000 0.933 117 K CB -0.089 32.310 32.500 -0.169 0.000 0.717 117 K HN 0.434 nan 8.250 nan 0.000 0.442 118 E N 0.778 120.928 120.200 -0.084 0.000 2.122 118 E HA -0.051 4.299 4.350 0.000 0.000 0.190 118 E C 2.123 178.689 176.600 -0.058 0.000 0.977 118 E CA 0.558 56.928 56.400 -0.050 0.000 0.820 118 E CB -0.023 29.659 29.700 -0.029 0.000 0.770 118 E HN 0.274 nan 8.360 nan 0.000 0.462 119 L N 0.941 122.119 121.223 -0.075 0.000 2.079 119 L HA -0.177 4.163 4.340 0.000 0.000 0.210 119 L C 2.440 179.263 176.870 -0.078 0.000 1.081 119 L CA 0.959 55.753 54.840 -0.076 0.000 0.752 119 L CB -0.333 41.671 42.059 -0.093 0.000 0.896 119 L HN 0.022 nan 8.230 nan 0.000 0.433 120 S N -0.372 115.271 115.700 -0.095 0.000 2.400 120 S HA -0.200 4.270 4.470 0.000 0.000 0.232 120 S C 1.871 176.439 174.600 -0.053 0.000 1.025 120 S CA 1.175 59.325 58.200 -0.083 0.000 0.993 120 S CB -0.153 62.989 63.200 -0.096 0.000 0.808 120 S HN 0.353 nan 8.310 nan 0.000 0.478 121 K N 0.716 121.089 120.400 -0.046 0.000 2.218 121 K HA -0.044 4.276 4.320 0.000 0.000 0.205 121 K C 1.569 178.153 176.600 -0.027 0.000 1.046 121 K CA 0.952 57.222 56.287 -0.029 0.000 0.933 121 K CB -0.071 32.415 32.500 -0.023 0.000 0.728 121 K HN 0.228 nan 8.250 nan 0.000 0.454 122 R N 0.682 121.162 120.500 -0.033 0.000 2.466 122 R HA 0.105 4.445 4.340 0.000 0.000 0.279 122 R C -0.342 175.939 176.300 -0.031 0.000 0.976 122 R CA -0.085 55.998 56.100 -0.028 0.000 1.081 122 R CB 0.200 30.483 30.300 -0.029 0.000 1.215 122 R HN 0.196 nan 8.270 nan 0.000 0.546 123 N N 0.222 118.901 118.700 -0.035 0.000 2.714 123 N HA -0.145 4.595 4.740 0.000 0.000 0.250 123 N C -0.129 175.353 175.510 -0.046 0.000 1.117 123 N CA 1.248 54.276 53.050 -0.036 0.000 0.719 123 N CB -1.794 36.678 38.487 -0.025 0.000 1.081 123 N HN 0.248 nan 8.380 nan 0.000 0.557 124 V N -1.383 118.495 119.914 -0.059 0.000 2.607 124 V HA 0.447 4.567 4.120 0.000 0.000 0.289 124 V C 0.696 176.732 176.094 -0.097 0.000 1.053 124 V CA -0.702 61.557 62.300 -0.068 0.000 0.996 124 V CB 1.228 33.013 31.823 -0.064 0.000 0.995 124 V HN 0.064 nan 8.190 nan 0.000 0.476 125 K N 6.014 126.354 120.400 -0.101 0.000 2.322 125 K HA 0.513 4.833 4.320 0.000 0.000 0.283 125 K C -0.419 176.071 176.600 -0.183 0.000 1.042 125 K CA -0.037 56.165 56.287 -0.141 0.000 0.958 125 K CB 0.591 33.003 32.500 -0.146 0.000 0.984 125 K HN 0.666 nan 8.250 nan 0.000 0.473 126 I N 4.998 125.415 120.570 -0.255 0.000 2.404 126 I HA 0.365 4.535 4.170 0.000 0.000 0.293 126 I C -0.080 175.777 176.117 -0.433 0.000 0.992 126 I CA -0.634 60.443 61.300 -0.372 0.000 1.149 126 I CB 1.077 38.750 38.000 -0.545 0.000 1.315 126 I HN 0.495 nan 8.210 nan 0.000 0.446 127 I N 5.721 126.101 120.570 -0.317 0.000 2.406 127 I HA 0.357 4.527 4.170 0.000 0.000 0.290 127 I C -0.765 175.296 176.117 -0.094 0.000 0.999 127 I CA -0.556 60.655 61.300 -0.149 0.000 1.124 127 I CB 1.555 39.619 38.000 0.106 0.000 1.289 127 I HN 0.205 nan 8.210 nan 0.000 0.441 128 F N 3.304 123.322 119.950 0.112 0.000 2.404 128 F HA 0.565 5.092 4.527 0.000 0.000 0.339 128 F C 0.965 176.834 175.800 0.115 0.000 1.105 128 F CA -0.935 57.061 58.000 -0.007 0.000 1.087 128 F CB 1.575 40.560 39.000 -0.026 0.000 1.143 128 F HN 0.368 nan 8.300 nan 0.000 0.491 129 G N 4.426 113.258 108.800 0.053 0.000 2.370 129 G HA2 0.607 4.568 3.960 0.000 0.000 0.317 129 G HA3 0.607 4.568 3.960 0.000 0.000 0.317 129 G C -1.091 173.871 174.900 0.103 0.000 1.162 129 G CA -0.411 44.767 45.100 0.131 0.000 0.922 129 G HN 0.337 nan 8.290 nan 0.000 0.454 130 I N 2.137 122.863 120.570 0.259 0.000 2.406 130 I HA 0.263 4.433 4.170 0.000 0.000 0.290 130 I C -0.383 175.924 176.117 0.317 0.000 0.999 130 I CA -2.039 59.371 61.300 0.183 0.000 1.124 130 I CB 1.500 39.597 38.000 0.162 0.000 1.289 130 I HN 0.586 nan 8.210 nan 0.000 0.441 131 W N 9.863 131.210 121.300 0.078 0.000 2.443 131 W HA 0.114 4.774 4.660 0.000 0.000 0.335 131 W C -1.580 174.910 176.519 -0.049 0.000 1.382 131 W CA -0.997 56.371 57.345 0.039 0.000 1.305 131 W CB 0.117 29.588 29.460 0.018 0.000 1.283 131 W HN 0.440 nan 8.180 nan 0.000 0.567 132 P HA -0.255 nan 4.420 nan 0.000 0.217 132 P C -1.120 175.764 177.300 -0.694 0.000 1.158 132 P CA 2.982 65.678 63.100 -0.674 0.000 0.887 132 P CB -0.881 29.984 31.700 -1.392 0.000 0.792 133 P HA -0.130 nan 4.420 nan 0.000 0.218 133 P C 1.204 178.280 177.300 -0.373 0.000 1.146 133 P CA 1.380 64.029 63.100 -0.751 0.000 0.813 133 P CB -0.397 30.601 31.700 -1.169 0.000 0.778 134 V N -5.844 113.937 119.914 -0.221 0.000 3.380 134 V HA 0.202 4.322 4.120 0.000 0.000 0.307 134 V C 1.710 177.860 176.094 0.092 0.000 1.434 134 V CA -0.279 62.020 62.300 -0.003 0.000 1.075 134 V CB -1.331 30.558 31.823 0.109 0.000 0.954 134 V HN -0.036 nan 8.190 nan 0.000 0.444 135 Y N 2.499 122.767 120.300 -0.054 0.000 2.181 135 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 135 Y C 2.053 178.014 175.900 0.102 0.000 1.146 135 Y CA 2.595 60.715 58.100 0.032 0.000 1.164 135 Y CB -0.285 38.157 38.460 -0.030 0.000 0.982 135 Y HN 0.398 nan 8.280 nan 0.000 0.515 136 N N -0.329 118.369 118.700 -0.003 0.000 2.216 136 N HA -0.146 4.594 4.740 0.000 0.000 0.183 136 N C 1.582 177.054 175.510 -0.064 0.000 1.017 136 N CA 1.150 54.153 53.050 -0.079 0.000 0.861 136 N CB -0.055 38.443 38.487 0.018 0.000 0.986 136 N HN 0.203 nan 8.380 nan 0.000 0.428 137 I N 0.527 121.093 120.570 -0.006 0.000 2.208 137 I HA -0.253 3.917 4.170 0.000 0.000 0.245 137 I C 1.898 178.033 176.117 0.029 0.000 1.097 137 I CA 1.238 62.544 61.300 0.010 0.000 1.363 137 I CB -1.137 36.888 38.000 0.042 0.000 1.051 137 I HN 0.140 nan 8.210 nan 0.000 0.413 138 F N 0.786 120.697 119.950 -0.066 0.000 2.113 138 F HA -0.228 4.299 4.527 0.000 0.000 0.297 138 F C 2.586 178.366 175.800 -0.033 0.000 1.103 138 F CA 1.480 59.483 58.000 0.005 0.000 1.248 138 F CB -0.120 38.882 39.000 0.003 0.000 0.999 138 F HN -0.075 nan 8.300 nan 0.000 0.475 139 M N 0.079 119.644 119.600 -0.058 0.000 2.117 139 M HA -0.195 4.285 4.480 0.000 0.000 0.262 139 M C 2.173 178.436 176.300 -0.062 0.000 1.065 139 M CA 1.564 56.813 55.300 -0.085 0.000 1.114 139 M CB -1.205 31.255 32.600 -0.233 0.000 1.361 139 M HN 0.040 nan 8.290 nan 0.000 0.408 140 K N 0.721 121.054 120.400 -0.111 0.000 1.985 140 K HA -0.116 4.204 4.320 0.000 0.000 0.210 140 K C 1.724 178.187 176.600 -0.228 0.000 1.047 140 K CA 1.487 57.698 56.287 -0.128 0.000 0.932 140 K CB -0.279 32.158 32.500 -0.105 0.000 0.716 140 K HN 0.202 nan 8.250 nan 0.000 0.439 141 N N -0.411 118.093 118.700 -0.326 0.000 2.094 141 N HA -0.222 4.518 4.740 0.000 0.000 0.191 141 N C 1.685 176.688 175.510 -0.844 0.000 1.023 141 N CA 1.512 54.206 53.050 -0.593 0.000 0.857 141 N CB -0.448 37.623 38.487 -0.692 0.000 1.013 141 N HN 0.336 nan 8.380 nan 0.000 0.426 142 Y N 1.547 121.342 120.300 -0.841 0.000 2.163 142 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 142 Y C 2.406 178.126 175.900 -0.301 0.000 1.136 142 Y CA 1.604 59.350 58.100 -0.590 0.000 1.147 142 Y CB -0.227 38.078 38.460 -0.259 0.000 0.987 142 Y HN -0.092 nan 8.280 nan 0.000 0.509 143 K N 0.091 120.334 120.400 -0.262 0.000 2.057 143 K HA -0.170 4.150 4.320 0.000 0.000 0.207 143 K C 1.075 177.507 176.600 -0.279 0.000 1.049 143 K CA 1.531 57.668 56.287 -0.251 0.000 0.931 143 K CB -0.195 32.260 32.500 -0.076 0.000 0.714 143 K HN 0.346 nan 8.250 nan 0.000 0.440 144 N N 0.098 118.633 118.700 -0.274 0.000 2.501 144 N HA -0.005 4.735 4.740 0.000 0.000 0.195 144 N C 0.603 175.950 175.510 -0.272 0.000 1.213 144 N CA 1.022 53.927 53.050 -0.241 0.000 0.864 144 N CB 0.476 38.834 38.487 -0.214 0.000 0.999 144 N HN 0.442 nan 8.380 nan 0.000 0.454 145 G N 0.930 109.522 108.800 -0.346 0.000 2.168 145 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 145 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 145 G C 1.120 175.858 174.900 -0.271 0.000 0.997 145 G CA 0.299 45.225 45.100 -0.290 0.000 0.708 145 G HN 0.281 nan 8.290 nan 0.000 0.520 146 K N -0.839 119.304 120.400 -0.427 0.000 2.362 146 K HA 0.082 4.402 4.320 0.000 0.000 0.200 146 K C 1.286 177.791 176.600 -0.158 0.000 1.046 146 K CA 0.885 56.947 56.287 -0.375 0.000 0.952 146 K CB -0.145 32.040 32.500 -0.526 0.000 0.753 146 K HN 0.502 nan 8.250 nan 0.000 0.466 147 F N 0.607 120.471 119.950 -0.145 0.000 2.653 147 F HA 0.143 4.670 4.527 0.000 0.000 0.304 147 F C 1.336 177.167 175.800 0.051 0.000 1.092 147 F CA -0.833 57.106 58.000 -0.102 0.000 1.279 147 F CB -0.082 38.858 39.000 -0.100 0.000 1.044 147 F HN -0.124 nan 8.300 nan 0.000 0.564 148 D N 0.556 121.045 120.400 0.147 0.000 2.097 148 D HA -0.166 4.474 4.640 0.000 0.000 0.195 148 D C 1.769 178.156 176.300 0.145 0.000 0.989 148 D CA 1.232 55.305 54.000 0.121 0.000 0.827 148 D CB -0.136 40.676 40.800 0.021 0.000 0.966 148 D HN 0.147 nan 8.370 nan 0.000 0.456 149 N N 1.071 119.839 118.700 0.113 0.000 2.166 149 N HA -0.112 4.628 4.740 0.000 0.000 0.186 149 N C 1.122 176.731 175.510 0.164 0.000 1.019 149 N CA 0.806 53.920 53.050 0.106 0.000 0.856 149 N CB -0.261 38.267 38.487 0.067 0.000 0.993 149 N HN 0.212 nan 8.380 nan 0.000 0.426 150 D N -0.046 120.483 120.400 0.215 0.000 2.371 150 D HA 0.007 4.647 4.640 0.000 0.000 0.221 150 D C 1.469 178.108 176.300 0.565 0.000 0.986 150 D CA 0.401 54.599 54.000 0.329 0.000 0.899 150 D CB 0.087 40.961 40.800 0.122 0.000 0.902 150 D HN 0.367 nan 8.370 nan 0.000 0.530 151 M N 0.516 120.386 119.600 0.450 0.000 2.510 151 M HA 0.131 4.612 4.480 0.000 0.000 0.256 151 M C 0.888 177.300 176.300 0.187 0.000 1.132 151 M CA 0.098 55.624 55.300 0.377 0.000 1.105 151 M CB 0.568 33.400 32.600 0.387 0.000 1.375 151 M HN -0.080 nan 8.290 nan 0.000 0.477 152 I N 0.429 121.096 120.570 0.162 0.000 2.505 152 I HA 0.190 4.360 4.170 0.000 0.000 0.287 152 I C -0.726 175.437 176.117 0.075 0.000 1.104 152 I CA -0.378 60.981 61.300 0.099 0.000 1.387 152 I CB 0.038 38.087 38.000 0.082 0.000 1.404 152 I HN -0.082 nan 8.210 nan 0.000 0.528 153 I N 7.533 128.130 120.570 0.045 0.000 2.379 153 I HA 0.091 4.261 4.170 0.000 0.000 0.290 153 I C 1.252 177.385 176.117 0.026 0.000 1.063 153 I CA 0.202 61.517 61.300 0.024 0.000 1.351 153 I CB 0.340 38.341 38.000 0.002 0.000 1.410 153 I HN 0.568 nan 8.210 nan 0.000 0.505 154 D N 5.109 125.526 120.400 0.028 0.000 2.600 154 D HA -0.304 4.336 4.640 0.000 0.000 0.194 154 D C 0.927 177.239 176.300 0.020 0.000 1.040 154 D CA 1.869 55.885 54.000 0.026 0.000 0.871 154 D CB -0.389 40.424 40.800 0.021 0.000 0.973 154 D HN 0.546 nan 8.370 nan 0.000 0.470 155 K N 1.708 122.117 120.400 0.015 0.000 3.414 155 K HA -0.022 4.298 4.320 0.000 0.000 0.297 155 K C -0.574 176.034 176.600 0.012 0.000 0.885 155 K CA 0.267 56.560 56.287 0.011 0.000 1.051 155 K CB -0.524 31.979 32.500 0.006 0.000 1.158 155 K HN 0.127 nan 8.250 nan 0.000 0.365 156 D N 0.811 121.222 120.400 0.017 0.000 2.692 156 D HA -0.208 4.432 4.640 0.000 0.000 0.233 156 D C -0.713 175.597 176.300 0.017 0.000 1.172 156 D CA 1.328 55.339 54.000 0.018 0.000 0.636 156 D CB -1.099 39.710 40.800 0.015 0.000 1.028 156 D HN 0.442 nan 8.370 nan 0.000 0.419 157 K N -0.556 119.856 120.400 0.019 0.000 2.385 157 K HA 0.605 4.925 4.320 0.000 0.000 0.248 157 K C 0.070 176.687 176.600 0.029 0.000 0.955 157 K CA -1.138 55.160 56.287 0.018 0.000 0.816 157 K CB 2.023 34.527 32.500 0.007 0.000 1.250 157 K HN -0.156 nan 8.250 nan 0.000 0.434 158 K N 1.460 121.881 120.400 0.035 0.000 2.098 158 K HA 0.290 4.610 4.320 0.000 0.000 0.261 158 K C -0.383 176.241 176.600 0.040 0.000 0.987 158 K CA -0.486 55.835 56.287 0.056 0.000 0.916 158 K CB 0.990 33.530 32.500 0.068 0.000 1.039 158 K HN 0.645 nan 8.250 nan 0.000 0.455 159 M N 3.510 123.139 119.600 0.048 0.000 2.284 159 M HA -0.006 4.474 4.480 0.000 0.000 0.351 159 M C -0.277 176.029 176.300 0.010 0.000 1.443 159 M CA 0.377 55.673 55.300 -0.006 0.000 1.031 159 M CB 0.236 32.809 32.600 -0.045 0.000 1.893 159 M HN 0.483 nan 8.290 nan 0.000 0.456 160 N N 6.729 125.406 118.700 -0.038 0.000 2.719 160 N HA 0.229 4.969 4.740 0.000 0.000 0.243 160 N C -1.295 174.164 175.510 -0.086 0.000 1.104 160 N CA -0.061 52.967 53.050 -0.037 0.000 0.981 160 N CB -0.145 38.314 38.487 -0.047 0.000 1.290 160 N HN 0.657 nan 8.380 nan 0.000 0.513 161 I N 4.607 125.153 120.570 -0.040 0.000 2.294 161 I HA 0.014 4.184 4.170 0.000 0.000 0.295 161 I C 1.826 177.888 176.117 -0.091 0.000 1.098 161 I CA -0.287 60.953 61.300 -0.099 0.000 1.277 161 I CB 0.910 38.924 38.000 0.022 0.000 1.434 161 I HN 0.368 nan 8.210 nan 0.000 0.498 162 L N 4.200 125.314 121.223 -0.182 0.000 2.042 162 L HA -0.116 4.224 4.340 0.000 0.000 0.210 162 L C 0.445 177.222 176.870 -0.155 0.000 1.076 162 L CA 1.855 56.556 54.840 -0.232 0.000 0.749 162 L CB 0.087 41.885 42.059 -0.434 0.000 0.893 162 L HN 0.724 nan 8.230 nan 0.000 0.432 163 D N -2.390 117.950 120.400 -0.099 0.000 2.742 163 D HA 0.344 4.984 4.640 0.000 0.000 0.262 163 D C -1.356 175.022 176.300 0.130 0.000 1.240 163 D CA -0.420 53.616 54.000 0.060 0.000 0.752 163 D CB 1.301 42.186 40.800 0.141 0.000 1.290 163 D HN -0.132 nan 8.370 nan 0.000 0.420 164 M N 1.863 121.607 119.600 0.241 0.000 2.165 164 M HA 0.483 4.963 4.480 0.000 0.000 0.283 164 M C -1.186 175.379 176.300 0.443 0.000 0.978 164 M CA -0.379 55.141 55.300 0.366 0.000 0.948 164 M CB 2.086 34.908 32.600 0.370 0.000 1.599 164 M HN 0.150 nan 8.290 nan 0.000 0.450 165 L N 4.805 126.275 121.223 0.412 0.000 2.381 165 L HA 0.707 5.047 4.340 0.000 0.000 0.268 165 L C -2.253 174.733 176.870 0.193 0.000 0.997 165 L CA -1.993 53.010 54.840 0.272 0.000 0.818 165 L CB 2.468 44.687 42.059 0.266 0.000 1.310 165 L HN 0.364 nan 8.230 nan 0.000 0.416 166 P HA 0.124 nan 4.420 nan 0.000 0.271 166 P C -1.213 176.261 177.300 0.290 0.000 1.216 166 P CA 0.140 63.159 63.100 -0.135 0.000 0.776 166 P CB 0.751 32.187 31.700 -0.440 0.000 0.881 167 F N 1.982 122.040 119.950 0.181 0.000 2.670 167 F HA 0.320 4.847 4.527 0.000 0.000 0.332 167 F C -1.954 174.048 175.800 0.337 0.000 1.179 167 F CA -0.625 57.562 58.000 0.311 0.000 1.076 167 F CB 1.730 40.947 39.000 0.362 0.000 1.322 167 F HN 0.125 nan 8.300 nan 0.000 0.515 168 D N 4.707 125.004 120.400 -0.171 0.000 2.549 168 D HA 0.468 5.108 4.640 0.000 0.000 0.251 168 D C -0.089 176.023 176.300 -0.314 0.000 1.153 168 D CA -0.108 53.926 54.000 0.057 0.000 0.861 168 D CB 2.222 43.311 40.800 0.482 0.000 1.207 168 D HN 0.715 nan 8.370 nan 0.000 0.543 169 A N 2.646 125.302 122.820 -0.273 0.000 2.259 169 A HA 0.076 4.396 4.320 0.000 0.000 0.208 169 A C 1.578 179.093 177.584 -0.115 0.000 1.201 169 A CA 0.215 52.139 52.037 -0.188 0.000 0.824 169 A CB 0.046 19.080 19.000 0.057 0.000 0.838 169 A HN 0.431 nan 8.150 nan 0.000 0.485 170 S N -0.576 114.949 115.700 -0.291 0.000 2.496 170 S HA 0.224 4.694 4.470 0.000 0.000 0.224 170 S C -0.316 173.996 174.600 -0.480 0.000 0.996 170 S CA 0.354 58.255 58.200 -0.497 0.000 0.927 170 S CB -0.126 62.492 63.200 -0.969 0.000 0.774 170 S HN 0.468 nan 8.310 nan 0.000 0.524 171 F N 1.698 121.695 119.950 0.077 0.000 2.499 171 F HA 0.440 4.967 4.527 0.000 0.000 0.333 171 F C 0.577 176.395 175.800 0.030 0.000 1.138 171 F CA -1.957 56.079 58.000 0.059 0.000 0.945 171 F CB 1.188 40.228 39.000 0.068 0.000 1.181 171 F HN -0.139 nan 8.300 nan 0.000 0.435 172 D N 0.582 121.129 120.400 0.245 0.000 2.110 172 D HA -0.030 4.610 4.640 0.000 0.000 0.202 172 D C 1.157 177.421 176.300 -0.059 0.000 0.975 172 D CA 1.552 55.652 54.000 0.166 0.000 0.839 172 D CB 0.219 41.222 40.800 0.339 0.000 0.996 172 D HN 0.558 nan 8.370 nan 0.000 0.464 173 T N -3.390 111.158 114.554 -0.009 0.000 2.888 173 T HA 0.648 4.998 4.350 0.000 0.000 0.288 173 T C 1.082 175.727 174.700 -0.092 0.000 1.063 173 T CA -0.232 61.808 62.100 -0.100 0.000 1.010 173 T CB 1.945 70.784 68.868 -0.048 0.000 1.214 173 T HN -0.080 nan 8.240 nan 0.000 0.533 174 A N 1.008 123.751 122.820 -0.129 0.000 1.933 174 A HA -0.054 4.266 4.320 0.000 0.000 0.218 174 A C 1.655 179.156 177.584 -0.138 0.000 1.175 174 A CA 1.619 53.556 52.037 -0.166 0.000 0.628 174 A CB -1.441 17.468 19.000 -0.152 0.000 0.814 174 A HN 0.979 nan 8.150 nan 0.000 0.444 175 N N -1.335 117.317 118.700 -0.081 0.000 2.484 175 N HA 0.080 4.820 4.740 0.000 0.000 0.245 175 N C -0.563 174.928 175.510 -0.032 0.000 1.184 175 N CA 0.205 53.219 53.050 -0.060 0.000 0.884 175 N CB 0.297 38.763 38.487 -0.036 0.000 1.182 175 N HN 0.239 nan 8.380 nan 0.000 0.493 176 D N 0.250 120.630 120.400 -0.033 0.000 2.449 176 D HA 0.094 4.734 4.640 0.000 0.000 0.210 176 D C 0.291 176.571 176.300 -0.033 0.000 1.094 176 D CA -0.212 53.816 54.000 0.047 0.000 0.846 176 D CB 0.911 41.817 40.800 0.177 0.000 1.003 176 D HN 0.361 nan 8.370 nan 0.000 0.504 177 I N 3.998 124.415 120.570 -0.256 0.000 2.576 177 I HA -0.076 4.094 4.170 0.000 0.000 0.288 177 I C 0.436 176.373 176.117 -0.299 0.000 1.126 177 I CA -0.150 60.818 61.300 -0.553 0.000 1.362 177 I CB 0.161 37.859 38.000 -0.503 0.000 1.419 177 I HN -0.053 nan 8.210 nan 0.000 0.533 178 D N 6.812 127.071 120.400 -0.236 0.000 2.339 178 D HA 0.001 4.641 4.640 0.000 0.000 0.245 178 D C 0.580 176.817 176.300 -0.106 0.000 1.115 178 D CA -0.376 53.568 54.000 -0.092 0.000 0.917 178 D CB 1.084 41.888 40.800 0.007 0.000 1.192 178 D HN 0.458 nan 8.370 nan 0.000 0.428 179 E N 1.074 121.236 120.200 -0.063 0.000 2.118 179 E HA -0.248 4.102 4.350 0.000 0.000 0.195 179 E C 1.560 178.130 176.600 -0.051 0.000 0.992 179 E CA 1.103 57.471 56.400 -0.053 0.000 0.804 179 E CB -0.068 29.613 29.700 -0.032 0.000 0.741 179 E HN 0.742 nan 8.360 nan 0.000 0.458 180 E N 0.436 120.608 120.200 -0.046 0.000 2.150 180 E HA -0.133 4.217 4.350 0.000 0.000 0.193 180 E C 1.979 178.535 176.600 -0.073 0.000 0.985 180 E CA 1.603 57.978 56.400 -0.040 0.000 0.814 180 E CB 0.122 29.808 29.700 -0.022 0.000 0.752 180 E HN 0.287 nan 8.360 nan 0.000 0.466 181 T N -2.101 112.373 114.554 -0.134 0.000 3.035 181 T HA 0.073 4.423 4.350 0.000 0.000 0.259 181 T C 1.712 176.307 174.700 -0.175 0.000 1.078 181 T CA 0.377 62.312 62.100 -0.274 0.000 1.132 181 T CB 0.001 68.555 68.868 -0.524 0.000 0.900 181 T HN -0.016 nan 8.240 nan 0.000 0.480 182 K N 1.430 121.764 120.400 -0.111 0.000 2.103 182 K HA 0.033 4.353 4.320 0.000 0.000 0.207 182 K C 1.750 178.351 176.600 0.002 0.000 1.048 182 K CA 1.421 57.688 56.287 -0.033 0.000 0.930 182 K CB -0.040 32.428 32.500 -0.053 0.000 0.716 182 K HN 0.376 nan 8.250 nan 0.000 0.444 183 N N 0.761 119.454 118.700 -0.012 0.000 2.270 183 N HA -0.050 4.690 4.740 0.000 0.000 0.198 183 N C -0.347 175.172 175.510 0.016 0.000 1.117 183 N CA 0.045 53.099 53.050 0.005 0.000 0.845 183 N CB 0.027 38.513 38.487 -0.002 0.000 0.980 183 N HN 0.231 nan 8.380 nan 0.000 0.486 184 N N 2.014 120.725 118.700 0.018 0.000 2.475 184 N HA -0.045 4.695 4.740 0.000 0.000 0.267 184 N C 1.396 176.957 175.510 0.084 0.000 1.169 184 N CA -0.188 52.890 53.050 0.048 0.000 0.947 184 N CB 0.948 39.460 38.487 0.043 0.000 1.061 184 N HN -0.004 nan 8.380 nan 0.000 0.466 185 K N 2.968 123.400 120.400 0.053 0.000 2.148 185 K HA -0.301 4.019 4.320 0.000 0.000 0.213 185 K C 1.118 177.739 176.600 0.034 0.000 1.050 185 K CA 1.587 57.897 56.287 0.038 0.000 0.932 185 K CB 0.095 32.608 32.500 0.022 0.000 0.717 185 K HN 0.566 nan 8.250 nan 0.000 0.462 186 R N -0.685 119.840 120.500 0.042 0.000 2.075 186 R HA -0.046 4.294 4.340 0.000 0.000 0.226 186 R C 2.276 178.510 176.300 -0.110 0.000 1.114 186 R CA 1.385 57.453 56.100 -0.054 0.000 0.972 186 R CB -0.890 29.320 30.300 -0.149 0.000 0.869 186 R HN 0.386 nan 8.270 nan 0.000 0.437 187 Y N 2.066 122.286 120.300 -0.133 0.000 2.269 187 Y HA -0.094 4.456 4.550 0.000 0.000 0.294 187 Y C 1.984 177.858 175.900 -0.044 0.000 1.120 187 Y CA 1.199 59.194 58.100 -0.174 0.000 1.159 187 Y CB -0.562 37.792 38.460 -0.176 0.000 1.024 187 Y HN 0.218 nan 8.280 nan 0.000 0.532 188 N N 1.152 119.946 118.700 0.155 0.000 2.519 188 N HA -0.186 4.554 4.740 0.000 0.000 0.186 188 N C 1.025 176.587 175.510 0.088 0.000 1.062 188 N CA 1.640 54.761 53.050 0.117 0.000 0.910 188 N CB -1.020 37.512 38.487 0.075 0.000 0.958 188 N HN 0.563 nan 8.380 nan 0.000 0.445 189 M N -1.985 117.655 119.600 0.067 0.000 2.383 189 M HA 0.399 4.879 4.480 0.000 0.000 0.247 189 M C -0.511 175.826 176.300 0.061 0.000 1.117 189 M CA 0.028 55.362 55.300 0.056 0.000 0.995 189 M CB 0.353 32.980 32.600 0.044 0.000 1.480 189 M HN -0.154 nan 8.290 nan 0.000 0.485 190 L N 1.655 122.925 121.223 0.077 0.000 2.323 190 L HA 0.662 5.002 4.340 0.000 0.000 0.265 190 L C -0.469 176.545 176.870 0.240 0.000 1.012 190 L CA -0.908 53.986 54.840 0.089 0.000 0.820 190 L CB 1.942 43.970 42.059 -0.052 0.000 1.334 190 L HN 0.258 nan 8.230 nan 0.000 0.427 191 Q N 0.638 120.557 119.800 0.198 0.000 2.495 191 Q HA 0.385 4.725 4.340 0.000 0.000 0.287 191 Q C -1.011 175.000 176.000 0.018 0.000 1.078 191 Q CA -0.852 55.008 55.803 0.095 0.000 0.793 191 Q CB 1.732 30.481 28.738 0.018 0.000 1.459 191 Q HN 0.626 nan 8.270 nan 0.000 0.422 192 N N 0.115 118.697 118.700 -0.196 0.000 2.740 192 N HA -0.222 4.518 4.740 0.000 0.000 0.248 192 N C -0.464 175.001 175.510 -0.074 0.000 1.062 192 N CA 1.524 54.475 53.050 -0.166 0.000 0.704 192 N CB -2.022 36.425 38.487 -0.067 0.000 0.968 192 N HN 0.776 nan 8.380 nan 0.000 0.547 193 Y N -2.569 117.742 120.300 0.018 0.000 2.584 193 Y HA 0.325 4.875 4.550 0.000 0.000 0.254 193 Y C 1.124 177.054 175.900 0.050 0.000 1.177 193 Y CA -0.276 57.859 58.100 0.059 0.000 1.216 193 Y CB -0.195 38.291 38.460 0.044 0.000 1.172 193 Y HN 0.095 nan 8.280 nan 0.000 0.529 194 T N -2.105 112.401 114.554 -0.081 0.000 2.849 194 T HA 0.288 4.638 4.350 0.000 0.000 0.284 194 T C 1.235 175.923 174.700 -0.021 0.000 1.004 194 T CA -0.523 61.571 62.100 -0.010 0.000 1.021 194 T CB 1.192 70.006 68.868 -0.090 0.000 1.013 194 T HN 0.327 nan 8.240 nan 0.000 0.527 195 I N 0.395 120.946 120.570 -0.031 0.000 2.163 195 I HA -0.143 4.027 4.170 0.000 0.000 0.243 195 I C 2.873 179.025 176.117 0.058 0.000 1.085 195 I CA 1.845 63.242 61.300 0.162 0.000 1.347 195 I CB -0.449 37.698 38.000 0.244 0.000 1.044 195 I HN 0.888 nan 8.210 nan 0.000 0.408 196 E N 1.108 121.082 120.200 -0.377 0.000 2.077 196 E HA -0.260 4.090 4.350 0.000 0.000 0.193 196 E C 1.665 178.129 176.600 -0.226 0.000 0.989 196 E CA 1.522 57.617 56.400 -0.509 0.000 0.800 196 E CB 0.077 29.320 29.700 -0.761 0.000 0.746 196 E HN 0.402 nan 8.360 nan 0.000 0.452 197 D N 0.186 120.489 120.400 -0.161 0.000 2.144 197 D HA -0.163 4.477 4.640 0.000 0.000 0.199 197 D C 2.003 178.269 176.300 -0.057 0.000 0.984 197 D CA 1.365 55.297 54.000 -0.113 0.000 0.834 197 D CB -0.253 40.467 40.800 -0.135 0.000 0.955 197 D HN 0.251 nan 8.370 nan 0.000 0.465 198 V N 0.401 120.338 119.914 0.039 0.000 2.488 198 V HA -0.012 4.108 4.120 0.000 0.000 0.246 198 V C 2.177 178.187 176.094 -0.140 0.000 1.046 198 V CA 1.735 64.075 62.300 0.068 0.000 1.053 198 V CB -0.330 31.674 31.823 0.302 0.000 0.679 198 V HN 0.121 nan 8.190 nan 0.000 0.458 199 A N 1.062 123.692 122.820 -0.316 0.000 1.896 199 A HA -0.370 3.950 4.320 0.000 0.000 0.220 199 A C 1.998 179.347 177.584 -0.393 0.000 1.206 199 A CA 2.904 54.442 52.037 -0.831 0.000 0.647 199 A CB -1.352 17.166 19.000 -0.803 0.000 0.828 199 A HN 0.783 nan 8.150 nan 0.000 0.455 200 N N -0.512 118.057 118.700 -0.218 0.000 2.106 200 N HA -0.050 4.690 4.740 0.000 0.000 0.188 200 N C 1.794 177.262 175.510 -0.071 0.000 1.029 200 N CA 0.931 53.917 53.050 -0.106 0.000 0.848 200 N CB -0.188 38.248 38.487 -0.086 0.000 1.007 200 N HN 0.349 nan 8.380 nan 0.000 0.423 201 L N 1.632 122.805 121.223 -0.083 0.000 1.990 201 L HA -0.206 4.134 4.340 0.000 0.000 0.213 201 L C 2.117 178.940 176.870 -0.078 0.000 1.072 201 L CA 1.724 56.523 54.840 -0.069 0.000 0.755 201 L CB -0.651 41.388 42.059 -0.034 0.000 0.889 201 L HN 0.277 nan 8.230 nan 0.000 0.432 202 I N -1.115 119.420 120.570 -0.058 0.000 2.127 202 I HA -0.387 3.783 4.170 0.000 0.000 0.241 202 I C 2.545 178.680 176.117 0.030 0.000 1.075 202 I CA 1.611 62.927 61.300 0.027 0.000 1.334 202 I CB -0.584 37.394 38.000 -0.037 0.000 1.040 202 I HN 0.387 nan 8.210 nan 0.000 0.405 203 H N 0.931 119.928 119.070 -0.120 0.000 2.352 203 H HA -0.255 4.301 4.556 0.000 0.000 0.299 203 H C 2.242 177.506 175.328 -0.107 0.000 1.097 203 H CA 2.236 58.223 56.048 -0.102 0.000 1.311 203 H CB -0.130 29.552 29.762 -0.134 0.000 1.377 203 H HN 0.344 nan 8.280 nan 0.000 0.504 204 Q N 0.165 119.863 119.800 -0.170 0.000 2.124 204 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 204 Q C 1.766 177.588 176.000 -0.297 0.000 0.977 204 Q CA 1.678 57.340 55.803 -0.235 0.000 0.850 204 Q CB 0.105 28.755 28.738 -0.148 0.000 0.901 204 Q HN 0.469 nan 8.270 nan 0.000 0.429 205 K N -1.250 118.917 120.400 -0.388 0.000 2.166 205 K HA -0.034 4.287 4.320 0.000 0.000 0.201 205 K C 0.599 176.718 176.600 -0.801 0.000 1.052 205 K CA 0.862 56.721 56.287 -0.714 0.000 0.969 205 K CB 0.448 32.267 32.500 -1.135 0.000 0.761 205 K HN 0.259 nan 8.250 nan 0.000 0.459 206 Y N -0.663 119.595 120.300 -0.069 0.000 2.610 206 Y HA 0.283 4.833 4.550 0.000 0.000 0.254 206 Y C 0.792 176.660 175.900 -0.054 0.000 1.110 206 Y CA -0.121 57.950 58.100 -0.048 0.000 1.238 206 Y CB 1.172 39.620 38.460 -0.020 0.000 1.322 206 Y HN 0.162 nan 8.280 nan 0.000 0.547 207 G N 1.238 110.025 108.800 -0.022 0.000 2.568 207 G HA2 -0.199 3.761 3.960 0.000 0.000 0.222 207 G HA3 -0.199 3.761 3.960 0.000 0.000 0.222 207 G C -0.609 174.378 174.900 0.145 0.000 1.321 207 G CA -0.883 44.198 45.100 -0.031 0.000 0.893 207 G HN 0.071 nan 8.290 nan 0.000 0.569 208 K N 0.459 120.958 120.400 0.164 0.000 2.185 208 K HA 0.572 4.892 4.320 0.000 0.000 0.271 208 K C 0.913 177.582 176.600 0.115 0.000 1.013 208 K CA 0.146 56.533 56.287 0.167 0.000 0.943 208 K CB 1.464 34.037 32.500 0.121 0.000 0.998 208 K HN 0.763 nan 8.250 nan 0.000 0.468 209 I N -0.931 119.704 120.570 0.109 0.000 3.205 209 I HA 0.305 4.475 4.170 0.000 0.000 0.310 209 I C 0.253 176.416 176.117 0.077 0.000 1.089 209 I CA -0.842 60.516 61.300 0.097 0.000 1.023 209 I CB 1.554 39.634 38.000 0.133 0.000 1.269 209 I HN 0.641 nan 8.210 nan 0.000 0.512 210 N N 1.822 120.559 118.700 0.061 0.000 2.167 210 N HA 0.288 5.028 4.740 0.000 0.000 0.234 210 N C -0.781 174.751 175.510 0.037 0.000 1.312 210 N CA -0.176 52.901 53.050 0.046 0.000 0.861 210 N CB 1.023 39.528 38.487 0.031 0.000 1.217 210 N HN 0.673 nan 8.380 nan 0.000 0.504 211 M N 1.406 121.033 119.600 0.045 0.000 2.277 211 M HA 0.375 4.855 4.480 0.000 0.000 0.282 211 M C -2.131 174.190 176.300 0.034 0.000 1.074 211 M CA -0.674 54.640 55.300 0.024 0.000 0.954 211 M CB 3.084 35.683 32.600 -0.001 0.000 1.672 211 M HN 0.002 nan 8.290 nan 0.000 0.471 212 L N 4.197 125.423 121.223 0.005 0.000 2.408 212 L HA 0.845 5.185 4.340 0.000 0.000 0.268 212 L C -1.726 175.098 176.870 -0.076 0.000 0.986 212 L CA -0.573 54.250 54.840 -0.029 0.000 0.820 212 L CB 2.295 44.335 42.059 -0.031 0.000 1.303 212 L HN 0.496 nan 8.230 nan 0.000 0.411 213 V N 4.487 124.311 119.914 -0.150 0.000 2.483 213 V HA 0.364 4.484 4.120 0.000 0.000 0.297 213 V C -0.715 175.273 176.094 -0.177 0.000 1.027 213 V CA -0.632 61.586 62.300 -0.136 0.000 0.855 213 V CB 1.333 33.075 31.823 -0.134 0.000 0.995 213 V HN 0.777 nan 8.190 nan 0.000 0.424 214 H N 3.795 122.760 119.070 -0.174 0.000 2.652 214 H HA 0.450 5.006 4.556 0.000 0.000 0.298 214 H C -0.341 174.921 175.328 -0.111 0.000 1.076 214 H CA 0.163 56.118 56.048 -0.154 0.000 1.360 214 H CB 1.568 31.271 29.762 -0.098 0.000 1.421 214 H HN 0.630 nan 8.280 nan 0.000 0.464 215 S N 6.974 122.514 115.700 -0.267 0.000 2.407 215 S HA 0.350 4.820 4.470 0.000 0.000 0.166 215 S C -1.461 173.041 174.600 -0.163 0.000 1.445 215 S CA -0.712 57.423 58.200 -0.108 0.000 1.260 215 S CB -1.072 62.092 63.200 -0.060 0.000 1.401 215 S HN 0.624 nan 8.310 nan 0.000 0.379 216 L N -0.199 120.885 121.223 -0.232 0.000 2.540 216 L HA 1.121 5.461 4.340 0.000 0.000 0.256 216 L C -0.872 175.945 176.870 -0.089 0.000 1.001 216 L CA -0.873 53.846 54.840 -0.201 0.000 0.843 216 L CB 1.262 43.149 42.059 -0.286 0.000 1.436 216 L HN 0.212 nan 8.230 nan 0.000 0.410 217 A N 1.216 123.976 122.820 -0.099 0.000 2.612 217 A HA 0.886 5.206 4.320 0.000 0.000 0.293 217 A C -1.625 175.861 177.584 -0.163 0.000 1.075 217 A CA -0.428 51.571 52.037 -0.064 0.000 0.680 217 A CB 1.733 20.734 19.000 0.000 0.000 1.279 217 A HN 1.000 nan 8.150 nan 0.000 0.411 218 N N -1.321 117.284 118.700 -0.157 0.000 2.745 218 N HA 0.627 5.367 4.740 0.000 0.000 0.256 218 N C -1.437 173.983 175.510 -0.150 0.000 1.268 218 N CA 0.102 53.032 53.050 -0.201 0.000 0.887 218 N CB 1.955 40.256 38.487 -0.309 0.000 1.575 218 N HN 1.554 nan 8.380 nan 0.000 0.496 219 A N 1.917 124.654 122.820 -0.138 0.000 2.541 219 A HA 0.261 4.581 4.320 0.000 0.000 0.285 219 A C 0.166 177.702 177.584 -0.080 0.000 1.058 219 A CA -0.539 51.432 52.037 -0.110 0.000 0.886 219 A CB 0.923 19.840 19.000 -0.138 0.000 1.411 219 A HN 0.773 nan 8.150 nan 0.000 0.403 220 K N 0.789 121.161 120.400 -0.048 0.000 2.160 220 K HA -0.167 4.153 4.320 0.000 0.000 0.206 220 K C 0.559 177.150 176.600 -0.016 0.000 1.047 220 K CA 2.028 58.304 56.287 -0.018 0.000 0.930 220 K CB 0.158 32.661 32.500 0.004 0.000 0.720 220 K HN 0.790 nan 8.250 nan 0.000 0.450 221 E N 0.332 120.519 120.200 -0.020 0.000 2.585 221 E HA 0.003 4.353 4.350 0.000 0.000 0.206 221 E C 0.851 177.434 176.600 -0.028 0.000 1.007 221 E CA -0.149 56.245 56.400 -0.011 0.000 1.028 221 E CB 0.859 30.565 29.700 0.010 0.000 1.087 221 E HN 0.011 nan 8.360 nan 0.000 0.455 222 V N 0.736 120.614 119.914 -0.060 0.000 2.546 222 V HA -0.330 3.790 4.120 0.000 0.000 0.254 222 V C 1.750 177.809 176.094 -0.058 0.000 1.076 222 V CA 2.042 64.285 62.300 -0.096 0.000 1.087 222 V CB -0.096 31.639 31.823 -0.147 0.000 0.674 222 V HN 0.367 nan 8.190 nan 0.000 0.470 223 Q N -0.470 119.312 119.800 -0.031 0.000 2.369 223 Q HA 0.006 4.346 4.340 0.000 0.000 0.206 223 Q C 0.758 176.758 176.000 0.000 0.000 0.963 223 Q CA 0.634 56.430 55.803 -0.011 0.000 0.894 223 Q CB 0.154 28.889 28.738 -0.005 0.000 0.965 223 Q HN 0.606 nan 8.270 nan 0.000 0.475 224 K N 1.462 121.863 120.400 0.001 0.000 2.087 224 K HA 0.098 4.418 4.320 0.000 0.000 0.255 224 K C -0.603 176.008 176.600 0.017 0.000 0.988 224 K CA -0.588 55.706 56.287 0.011 0.000 0.915 224 K CB 0.797 33.305 32.500 0.014 0.000 1.043 224 K HN 0.006 nan 8.250 nan 0.000 0.457 225 D N 0.265 120.679 120.400 0.024 0.000 2.387 225 D HA 0.014 4.654 4.640 0.000 0.000 0.251 225 D C 1.050 177.373 176.300 0.039 0.000 1.141 225 D CA -0.605 53.415 54.000 0.034 0.000 0.987 225 D CB 0.582 41.404 40.800 0.036 0.000 1.116 225 D HN 0.244 nan 8.370 nan 0.000 0.491 226 L N -0.096 121.158 121.223 0.053 0.000 2.013 226 L HA -0.188 4.153 4.340 0.000 0.000 0.212 226 L C 2.227 179.118 176.870 0.036 0.000 1.073 226 L CA 1.358 56.238 54.840 0.068 0.000 0.753 226 L CB -0.335 41.773 42.059 0.081 0.000 0.890 226 L HN 0.565 nan 8.230 nan 0.000 0.432 227 L N -0.422 120.814 121.223 0.021 0.000 2.127 227 L HA -0.273 4.067 4.340 0.000 0.000 0.211 227 L C 1.428 178.298 176.870 -0.001 0.000 1.089 227 L CA 1.716 56.557 54.840 0.003 0.000 0.757 227 L CB -0.276 41.785 42.059 0.005 0.000 0.899 227 L HN 0.464 nan 8.230 nan 0.000 0.434 228 N N -1.917 116.789 118.700 0.010 0.000 2.270 228 N HA 0.023 4.763 4.740 0.000 0.000 0.198 228 N C -0.152 175.366 175.510 0.013 0.000 1.117 228 N CA -0.252 52.803 53.050 0.008 0.000 0.845 228 N CB 0.518 39.012 38.487 0.010 0.000 0.980 228 N HN 0.099 nan 8.380 nan 0.000 0.486 229 T N 0.804 115.370 114.554 0.021 0.000 2.869 229 T HA 0.176 4.526 4.350 0.000 0.000 0.295 229 T C 0.658 175.371 174.700 0.022 0.000 0.987 229 T CA -0.554 61.569 62.100 0.039 0.000 1.109 229 T CB 1.152 70.072 68.868 0.086 0.000 0.932 229 T HN 0.130 nan 8.240 nan 0.000 0.518 230 S N 2.948 118.666 115.700 0.031 0.000 2.645 230 S HA 0.340 4.810 4.470 0.000 0.000 0.266 230 S C 1.361 175.984 174.600 0.038 0.000 1.258 230 S CA -0.972 57.239 58.200 0.019 0.000 0.990 230 S CB 1.183 64.396 63.200 0.022 0.000 0.967 230 S HN 0.755 nan 8.310 nan 0.000 0.556 231 R N 0.758 121.267 120.500 0.015 0.000 2.080 231 R HA -0.117 4.223 4.340 0.000 0.000 0.236 231 R C 2.255 178.608 176.300 0.089 0.000 1.137 231 R CA 1.482 57.603 56.100 0.035 0.000 0.943 231 R CB -0.356 29.949 30.300 0.009 0.000 0.846 231 R HN 0.672 nan 8.270 nan 0.000 0.431 232 K N -0.257 120.176 120.400 0.057 0.000 2.044 232 K HA -0.146 4.174 4.320 0.000 0.000 0.210 232 K C 1.935 178.574 176.600 0.064 0.000 1.049 232 K CA 1.971 58.289 56.287 0.052 0.000 0.927 232 K CB -0.692 31.829 32.500 0.035 0.000 0.713 232 K HN 0.419 nan 8.250 nan 0.000 0.443 233 G N -0.384 108.457 108.800 0.069 0.000 2.421 233 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 233 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 233 G C 1.620 176.574 174.900 0.089 0.000 1.171 233 G CA 0.895 46.033 45.100 0.062 0.000 0.775 233 G HN 0.431 nan 8.290 nan 0.000 0.543 234 Y N 1.047 121.340 120.300 -0.011 0.000 2.097 234 Y HA -0.100 4.450 4.550 0.000 0.000 0.282 234 Y C 2.647 178.543 175.900 -0.007 0.000 1.152 234 Y CA 1.568 59.662 58.100 -0.010 0.000 1.136 234 Y CB -0.175 38.282 38.460 -0.004 0.000 0.975 234 Y HN 0.083 nan 8.280 nan 0.000 0.498 235 L N -0.046 121.273 121.223 0.161 0.000 2.191 235 L HA -0.191 4.149 4.340 0.000 0.000 0.212 235 L C 1.969 178.833 176.870 -0.010 0.000 1.103 235 L CA 1.683 56.562 54.840 0.065 0.000 0.769 235 L CB -0.571 41.548 42.059 0.099 0.000 0.908 235 L HN 0.317 nan 8.230 nan 0.000 0.438 236 D N 0.057 120.453 120.400 -0.007 0.000 2.149 236 D HA -0.128 4.512 4.640 0.000 0.000 0.201 236 D C 2.193 178.455 176.300 -0.063 0.000 0.972 236 D CA 1.118 55.101 54.000 -0.029 0.000 0.835 236 D CB 0.236 41.026 40.800 -0.017 0.000 0.966 236 D HN 0.212 nan 8.370 nan 0.000 0.476 237 A N 0.070 122.835 122.820 -0.093 0.000 1.883 237 A HA -0.119 4.201 4.320 0.000 0.000 0.217 237 A C 2.248 179.755 177.584 -0.128 0.000 1.186 237 A CA 1.219 53.178 52.037 -0.131 0.000 0.624 237 A CB -0.964 17.925 19.000 -0.184 0.000 0.822 237 A HN 0.350 nan 8.150 nan 0.000 0.444 238 L N -0.645 120.478 121.223 -0.168 0.000 2.093 238 L HA -0.121 4.219 4.340 0.000 0.000 0.208 238 L C 2.916 179.785 176.870 -0.002 0.000 1.085 238 L CA 1.635 56.406 54.840 -0.114 0.000 0.755 238 L CB -0.278 41.687 42.059 -0.156 0.000 0.904 238 L HN 0.495 nan 8.230 nan 0.000 0.435 239 S N -0.499 115.203 115.700 0.002 0.000 2.335 239 S HA -0.184 4.286 4.470 0.000 0.000 0.217 239 S C 2.102 176.751 174.600 0.082 0.000 1.032 239 S CA 1.336 59.572 58.200 0.061 0.000 0.985 239 S CB 0.004 63.206 63.200 0.004 0.000 0.896 239 S HN 0.190 nan 8.310 nan 0.000 0.445 240 K N 1.019 121.422 120.400 0.005 0.000 2.097 240 K HA 0.166 4.486 4.320 0.000 0.000 0.205 240 K C 2.080 178.700 176.600 0.033 0.000 1.050 240 K CA 1.549 57.826 56.287 -0.017 0.000 0.938 240 K CB -0.119 32.323 32.500 -0.097 0.000 0.718 240 K HN 0.370 nan 8.250 nan 0.000 0.442 241 S N -1.285 114.431 115.700 0.026 0.000 2.511 241 S HA 0.174 4.644 4.470 0.000 0.000 0.214 241 S C 1.385 176.019 174.600 0.057 0.000 0.997 241 S CA -0.043 58.198 58.200 0.068 0.000 0.908 241 S CB 0.708 63.918 63.200 0.016 0.000 0.803 241 S HN 0.047 nan 8.310 nan 0.000 0.504 242 S N -0.253 115.467 115.700 0.034 0.000 3.039 242 S HA 0.243 4.713 4.470 0.000 0.000 0.251 242 S C 1.283 175.896 174.600 0.022 0.000 1.064 242 S CA -0.338 57.858 58.200 -0.007 0.000 0.822 242 S CB -0.425 62.774 63.200 -0.001 0.000 0.802 242 S HN 0.483 nan 8.310 nan 0.000 0.519 243 Y N 3.634 123.935 120.300 0.001 0.000 2.242 243 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 243 Y C 2.544 178.484 175.900 0.067 0.000 1.137 243 Y CA 1.656 59.773 58.100 0.028 0.000 1.181 243 Y CB -0.558 37.922 38.460 0.033 0.000 0.989 243 Y HN 0.376 nan 8.280 nan 0.000 0.527 244 S N -0.027 115.739 115.700 0.109 0.000 2.407 244 S HA -0.287 4.183 4.470 0.000 0.000 0.235 244 S C 1.951 176.604 174.600 0.088 0.000 1.036 244 S CA 1.647 59.933 58.200 0.144 0.000 1.013 244 S CB -1.140 62.222 63.200 0.270 0.000 0.820 244 S HN 0.532 nan 8.310 nan 0.000 0.476 245 L N 0.969 122.141 121.223 -0.085 0.000 2.131 245 L HA 0.295 4.635 4.340 0.000 0.000 0.206 245 L C 2.214 178.988 176.870 -0.159 0.000 1.087 245 L CA 1.252 55.975 54.840 -0.194 0.000 0.767 245 L CB -0.451 41.321 42.059 -0.479 0.000 0.917 245 L HN 0.337 nan 8.230 nan 0.000 0.441 246 I N -0.963 119.445 120.570 -0.269 0.000 2.179 246 I HA -0.295 3.875 4.170 0.000 0.000 0.242 246 I C 2.676 178.620 176.117 -0.288 0.000 1.088 246 I CA 1.570 62.697 61.300 -0.289 0.000 1.357 246 I CB -0.521 37.245 38.000 -0.389 0.000 1.051 246 I HN 0.357 nan 8.210 nan 0.000 0.409 247 S N 0.867 116.309 115.700 -0.430 0.000 2.356 247 S HA -0.146 4.324 4.470 0.000 0.000 0.223 247 S C 2.134 176.857 174.600 0.205 0.000 1.032 247 S CA 1.059 59.194 58.200 -0.108 0.000 1.005 247 S CB -0.312 62.899 63.200 0.019 0.000 0.867 247 S HN 0.335 nan 8.310 nan 0.000 0.449 248 L N 0.817 122.166 121.223 0.210 0.000 2.021 248 L HA -0.218 4.122 4.340 0.000 0.000 0.215 248 L C 2.626 179.644 176.870 0.247 0.000 1.074 248 L CA 1.929 56.937 54.840 0.280 0.000 0.760 248 L CB -0.800 41.342 42.059 0.139 0.000 0.889 248 L HN 0.509 nan 8.230 nan 0.000 0.433 249 C N -0.673 118.679 119.300 0.088 0.000 2.446 249 C HA -0.170 4.290 4.460 0.000 0.000 0.277 249 C C 2.836 177.842 174.990 0.027 0.000 1.275 249 C CA 0.934 59.981 59.018 0.049 0.000 1.727 249 C CB -0.625 27.110 27.740 -0.007 0.000 2.010 249 C HN 0.456 nan 8.230 nan 0.000 0.486 250 K N -0.643 119.726 120.400 -0.052 0.000 2.097 250 K HA -0.138 4.182 4.320 0.000 0.000 0.205 250 K C 1.660 178.110 176.600 -0.250 0.000 1.050 250 K CA 1.666 57.829 56.287 -0.207 0.000 0.938 250 K CB -0.215 32.069 32.500 -0.360 0.000 0.718 250 K HN 0.562 nan 8.250 nan 0.000 0.442 251 Y N -0.865 119.512 120.300 0.128 0.000 2.365 251 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 251 Y C 1.665 177.571 175.900 0.010 0.000 1.119 251 Y CA 0.740 58.892 58.100 0.086 0.000 1.203 251 Y CB -0.030 38.519 38.460 0.148 0.000 1.026 251 Y HN -0.007 nan 8.280 nan 0.000 0.549 252 F N -2.068 117.934 119.950 0.086 0.000 2.569 252 F HA -0.059 4.468 4.527 0.000 0.000 0.295 252 F C 2.327 178.076 175.800 -0.084 0.000 1.115 252 F CA 0.387 58.398 58.000 0.017 0.000 1.450 252 F CB -0.311 38.727 39.000 0.063 0.000 1.107 252 F HN -0.148 nan 8.300 nan 0.000 0.563 253 V N 0.939 120.849 119.914 -0.007 0.000 2.380 253 V HA -0.375 3.745 4.120 0.000 0.000 0.251 253 V C 1.598 177.535 176.094 -0.261 0.000 1.063 253 V CA 2.722 64.888 62.300 -0.225 0.000 1.055 253 V CB -0.572 30.941 31.823 -0.517 0.000 0.657 253 V HN 0.416 nan 8.190 nan 0.000 0.455 254 N N 0.243 118.807 118.700 -0.227 0.000 2.309 254 N HA -0.024 4.717 4.740 0.000 0.000 0.182 254 N C 1.459 176.814 175.510 -0.258 0.000 1.018 254 N CA 1.561 54.478 53.050 -0.221 0.000 0.876 254 N CB -0.227 38.148 38.487 -0.187 0.000 0.972 254 N HN 0.800 nan 8.380 nan 0.000 0.434 255 I N -2.331 118.083 120.570 -0.260 0.000 3.891 255 I HA 0.293 4.463 4.170 0.000 0.000 0.331 255 I C -0.491 175.590 176.117 -0.061 0.000 1.406 255 I CA -0.159 60.980 61.300 -0.270 0.000 1.139 255 I CB 0.073 37.868 38.000 -0.341 0.000 1.056 255 I HN -0.104 nan 8.210 nan 0.000 0.399 256 M N 1.457 121.031 119.600 -0.045 0.000 2.528 256 M HA 0.498 4.978 4.480 0.000 0.000 0.321 256 M C -0.432 175.872 176.300 0.007 0.000 1.153 256 M CA -0.634 54.674 55.300 0.013 0.000 0.951 256 M CB 2.283 34.901 32.600 0.028 0.000 1.705 256 M HN 0.008 nan 8.290 nan 0.000 0.451 257 K N 2.176 122.594 120.400 0.030 0.000 2.202 257 K HA 0.368 4.688 4.320 0.000 0.000 0.264 257 K C -2.419 174.202 176.600 0.035 0.000 1.010 257 K CA -1.535 54.772 56.287 0.033 0.000 0.940 257 K CB -0.122 32.399 32.500 0.036 0.000 0.983 257 K HN 0.294 nan 8.250 nan 0.000 0.475 258 P HA -0.071 nan 4.420 nan 0.000 0.271 258 P C -0.600 176.725 177.300 0.042 0.000 1.233 258 P CA 0.204 63.339 63.100 0.058 0.000 0.789 258 P CB 0.485 32.222 31.700 0.062 0.000 0.951 259 Q N -2.848 116.978 119.800 0.043 0.000 2.416 259 Q HA -0.180 4.160 4.340 0.000 0.000 0.235 259 Q C 0.456 176.472 176.000 0.027 0.000 0.773 259 Q CA 1.044 56.865 55.803 0.030 0.000 1.286 259 Q CB -2.286 26.466 28.738 0.022 0.000 1.556 259 Q HN 0.740 nan 8.270 nan 0.000 0.650 260 S N -0.762 114.957 115.700 0.031 0.000 2.655 260 S HA 0.644 5.114 4.470 0.000 0.000 0.265 260 S C 0.005 174.619 174.600 0.024 0.000 1.240 260 S CA 0.207 58.424 58.200 0.027 0.000 0.986 260 S CB 2.256 65.476 63.200 0.032 0.000 0.985 260 S HN 0.304 nan 8.310 nan 0.000 0.562 261 S N -0.113 115.598 115.700 0.019 0.000 2.564 261 S HA 0.730 5.200 4.470 0.000 0.000 0.274 261 S C -1.432 173.171 174.600 0.005 0.000 1.124 261 S CA -0.897 57.309 58.200 0.011 0.000 0.869 261 S CB 0.627 63.829 63.200 0.004 0.000 1.105 261 S HN 0.724 nan 8.310 nan 0.000 0.472 262 I N 4.235 124.804 120.570 -0.001 0.000 2.569 262 I HA 0.543 4.713 4.170 0.000 0.000 0.290 262 I C -0.655 175.451 176.117 -0.018 0.000 1.088 262 I CA -0.813 60.481 61.300 -0.010 0.000 1.047 262 I CB 1.891 39.887 38.000 -0.006 0.000 1.237 262 I HN 0.730 nan 8.210 nan 0.000 0.421 263 I N 2.386 122.941 120.570 -0.025 0.000 3.002 263 I HA 0.901 5.071 4.170 0.000 0.000 0.310 263 I C -0.271 175.838 176.117 -0.012 0.000 1.087 263 I CA -0.427 60.857 61.300 -0.026 0.000 1.017 263 I CB 2.365 40.345 38.000 -0.033 0.000 1.226 263 I HN 0.616 nan 8.210 nan 0.000 0.443 264 S N 3.136 118.826 115.700 -0.015 0.000 2.685 264 S HA 0.754 5.224 4.470 0.000 0.000 0.282 264 S C -1.292 173.312 174.600 0.007 0.000 1.159 264 S CA -0.838 57.377 58.200 0.024 0.000 0.833 264 S CB 1.824 64.984 63.200 -0.067 0.000 1.151 264 S HN 0.592 nan 8.310 nan 0.000 0.485 265 L N 1.312 122.565 121.223 0.049 0.000 2.334 265 L HA 0.813 5.154 4.340 0.000 0.000 0.276 265 L C 0.480 177.380 176.870 0.051 0.000 1.014 265 L CA -0.027 54.820 54.840 0.011 0.000 0.815 265 L CB 1.471 43.532 42.059 0.002 0.000 1.268 265 L HN 1.114 nan 8.230 nan 0.000 0.428 266 T N 1.428 116.009 114.554 0.046 0.000 2.716 266 T HA 0.648 4.998 4.350 0.000 0.000 0.286 266 T C -1.872 172.930 174.700 0.170 0.000 1.052 266 T CA -0.288 61.870 62.100 0.097 0.000 1.024 266 T CB 1.510 70.409 68.868 0.051 0.000 1.349 266 T HN 0.368 nan 8.240 nan 0.000 0.525 267 Y N 0.164 120.464 120.300 -0.000 0.000 2.504 267 Y HA 0.456 5.006 4.550 0.000 0.000 0.344 267 Y C 0.719 176.588 175.900 -0.051 0.000 1.023 267 Y CA -0.948 57.115 58.100 -0.060 0.000 1.020 267 Y CB 1.577 39.931 38.460 -0.177 0.000 1.282 267 Y HN 0.915 nan 8.280 nan 0.000 0.454 268 H N 3.758 122.328 119.070 -0.834 0.000 2.518 268 H HA -0.051 4.505 4.556 0.000 0.000 0.292 268 H C 1.772 176.760 175.328 -0.567 0.000 1.068 268 H CA 1.796 57.483 56.048 -0.603 0.000 1.275 268 H CB 0.064 29.506 29.762 -0.534 0.000 1.375 268 H HN 0.764 nan 8.280 nan 0.000 0.563 269 A N -0.151 122.170 122.820 -0.831 0.000 2.042 269 A HA -0.251 4.070 4.320 0.000 0.000 0.222 269 A C 2.625 180.079 177.584 -0.216 0.000 1.167 269 A CA 1.923 53.691 52.037 -0.447 0.000 0.649 269 A CB -1.003 17.772 19.000 -0.374 0.000 0.809 269 A HN 0.670 nan 8.150 nan 0.000 0.457 270 S N -1.174 114.426 115.700 -0.166 0.000 2.400 270 S HA -0.205 4.265 4.470 0.000 0.000 0.232 270 S C 1.694 176.213 174.600 -0.134 0.000 1.025 270 S CA 1.511 59.665 58.200 -0.076 0.000 0.993 270 S CB -0.229 62.950 63.200 -0.036 0.000 0.808 270 S HN 0.627 nan 8.310 nan 0.000 0.478 271 Q N 0.111 119.745 119.800 -0.277 0.000 2.402 271 Q HA 0.386 4.726 4.340 0.000 0.000 0.231 271 Q C -0.203 175.592 176.000 -0.342 0.000 0.888 271 Q CA 0.604 56.237 55.803 -0.284 0.000 0.938 271 Q CB 0.414 28.981 28.738 -0.285 0.000 1.086 271 Q HN 0.401 nan 8.270 nan 0.000 0.543 272 K N 0.892 121.002 120.400 -0.483 0.000 2.482 272 K HA 0.275 4.595 4.320 0.000 0.000 0.251 272 K C -0.927 175.534 176.600 -0.232 0.000 0.936 272 K CA -0.685 55.395 56.287 -0.344 0.000 0.791 272 K CB 3.024 35.271 32.500 -0.421 0.000 1.213 272 K HN -0.058 nan 8.250 nan 0.000 0.428 273 V N 3.333 123.177 119.914 -0.115 0.000 2.450 273 V HA 0.137 4.257 4.120 0.000 0.000 0.281 273 V C -0.241 175.836 176.094 -0.028 0.000 1.019 273 V CA -0.255 62.015 62.300 -0.050 0.000 1.062 273 V CB 0.661 32.478 31.823 -0.011 0.000 0.979 273 V HN 0.446 nan 8.190 nan 0.000 0.477 274 V N 8.249 128.165 119.914 0.004 0.000 2.313 274 V HA 0.651 4.771 4.120 0.000 0.000 0.278 274 V C -2.324 173.845 176.094 0.125 0.000 1.017 274 V CA -2.131 60.207 62.300 0.063 0.000 0.823 274 V CB 1.177 33.051 31.823 0.085 0.000 1.010 274 V HN 0.954 nan 8.190 nan 0.000 0.443 275 P HA 0.409 nan 4.420 nan 0.000 0.263 275 P C 0.966 178.335 177.300 0.114 0.000 1.195 275 P CA 1.447 64.601 63.100 0.090 0.000 0.762 275 P CB 0.936 32.673 31.700 0.061 0.000 0.799 276 G N 2.498 111.368 108.800 0.118 0.000 2.307 276 G HA2 -0.281 3.679 3.960 0.000 0.000 0.210 276 G HA3 -0.281 3.679 3.960 0.000 0.000 0.210 276 G C -0.050 174.943 174.900 0.154 0.000 1.005 276 G CA -0.524 44.644 45.100 0.114 0.000 0.634 276 G HN 0.507 nan 8.290 nan 0.000 0.496 277 Y N 3.539 123.879 120.300 0.065 0.000 2.623 277 Y HA 0.524 5.074 4.550 0.000 0.000 0.341 277 Y C 1.172 177.108 175.900 0.060 0.000 1.292 277 Y CA 0.211 58.356 58.100 0.074 0.000 1.840 277 Y CB -0.298 38.250 38.460 0.147 0.000 1.865 277 Y HN 0.394 nan 8.280 nan 0.000 0.440 278 G N 0.333 109.109 108.800 -0.041 0.000 2.583 278 G HA2 0.444 4.404 3.960 0.000 0.000 0.280 278 G HA3 0.444 4.404 3.960 0.000 0.000 0.280 278 G C 0.746 175.595 174.900 -0.084 0.000 1.376 278 G CA -0.473 44.611 45.100 -0.025 0.000 1.043 278 G HN 0.938 nan 8.290 nan 0.000 0.538 279 G N -2.265 106.524 108.800 -0.018 0.000 2.168 279 G HA2 0.219 4.179 3.960 0.000 0.000 0.263 279 G HA3 0.219 4.179 3.960 0.000 0.000 0.263 279 G C 1.478 176.379 174.900 0.002 0.000 0.977 279 G CA 1.167 46.260 45.100 -0.012 0.000 0.659 279 G HN 2.547 nan 8.290 nan 0.000 0.533 280 G N -1.476 107.342 108.800 0.029 0.000 2.143 280 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 280 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 280 G C 1.215 176.035 174.900 -0.134 0.000 0.981 280 G CA 1.131 46.218 45.100 -0.023 0.000 0.665 280 G HN 0.635 nan 8.290 nan 0.000 0.528 281 M N 1.498 121.002 119.600 -0.161 0.000 2.117 281 M HA -0.085 4.395 4.480 0.000 0.000 0.262 281 M C 2.948 179.276 176.300 0.047 0.000 1.065 281 M CA 2.428 57.602 55.300 -0.210 0.000 1.114 281 M CB -1.328 30.894 32.600 -0.630 0.000 1.361 281 M HN 0.785 nan 8.290 nan 0.000 0.408 282 S N -0.136 115.676 115.700 0.188 0.000 2.374 282 S HA -0.139 4.331 4.470 0.000 0.000 0.227 282 S C 2.010 176.691 174.600 0.135 0.000 1.037 282 S CA 1.907 60.292 58.200 0.308 0.000 1.024 282 S CB -0.765 62.600 63.200 0.275 0.000 0.861 282 S HN 0.456 nan 8.310 nan 0.000 0.456 283 S N 2.755 118.495 115.700 0.067 0.000 2.368 283 S HA 0.093 4.563 4.470 0.000 0.000 0.225 283 S C 2.356 176.933 174.600 -0.038 0.000 1.030 283 S CA 1.024 59.236 58.200 0.019 0.000 0.999 283 S CB -0.953 62.236 63.200 -0.018 0.000 0.844 283 S HN 0.819 nan 8.310 nan 0.000 0.459 284 A N 2.169 124.942 122.820 -0.077 0.000 1.902 284 A HA -0.114 4.206 4.320 0.000 0.000 0.217 284 A C 2.106 179.692 177.584 0.003 0.000 1.181 284 A CA 1.264 53.260 52.037 -0.069 0.000 0.623 284 A CB -0.328 18.624 19.000 -0.079 0.000 0.818 284 A HN 0.221 nan 8.150 nan 0.000 0.443 285 K N -0.000 120.439 120.400 0.066 0.000 2.057 285 K HA 0.039 4.359 4.320 0.000 0.000 0.206 285 K C 2.267 178.889 176.600 0.038 0.000 1.050 285 K CA 1.254 57.590 56.287 0.082 0.000 0.935 285 K CB -1.023 31.577 32.500 0.166 0.000 0.715 285 K HN 0.432 nan 8.250 nan 0.000 0.439 286 A N 1.688 124.528 122.820 0.034 0.000 1.892 286 A HA -0.198 4.122 4.320 0.000 0.000 0.218 286 A C 2.442 180.032 177.584 0.009 0.000 1.188 286 A CA 2.586 54.632 52.037 0.015 0.000 0.631 286 A CB -0.771 18.241 19.000 0.021 0.000 0.822 286 A HN 0.318 nan 8.150 nan 0.000 0.447 287 A N -0.728 122.096 122.820 0.007 0.000 1.898 287 A HA 0.010 4.330 4.320 0.000 0.000 0.216 287 A C 2.135 179.716 177.584 -0.004 0.000 1.181 287 A CA 1.714 53.755 52.037 0.006 0.000 0.620 287 A CB -0.663 18.339 19.000 0.003 0.000 0.819 287 A HN 0.825 nan 8.150 nan 0.000 0.442 288 L N 0.384 121.598 121.223 -0.016 0.000 2.042 288 L HA -0.195 4.145 4.340 0.000 0.000 0.210 288 L C 2.073 178.923 176.870 -0.033 0.000 1.076 288 L CA 2.593 57.407 54.840 -0.043 0.000 0.749 288 L CB -0.769 41.259 42.059 -0.051 0.000 0.893 288 L HN 0.546 nan 8.230 nan 0.000 0.432 289 E N -1.304 118.887 120.200 -0.015 0.000 2.106 289 E HA -0.178 4.172 4.350 0.000 0.000 0.192 289 E C 2.235 178.829 176.600 -0.010 0.000 0.984 289 E CA 1.153 57.546 56.400 -0.013 0.000 0.806 289 E CB -0.163 29.533 29.700 -0.006 0.000 0.750 289 E HN 0.570 nan 8.360 nan 0.000 0.458 290 S N 0.748 116.445 115.700 -0.005 0.000 2.387 290 S HA -0.135 4.335 4.470 0.000 0.000 0.226 290 S C 1.441 176.043 174.600 0.003 0.000 1.026 290 S CA 1.097 59.296 58.200 -0.001 0.000 0.972 290 S CB -0.102 63.100 63.200 0.004 0.000 0.814 290 S HN 0.123 nan 8.310 nan 0.000 0.477 291 D N 0.956 121.358 120.400 0.003 0.000 2.218 291 D HA -0.044 4.596 4.640 0.000 0.000 0.204 291 D C 1.917 178.219 176.300 0.004 0.000 0.976 291 D CA 1.202 55.207 54.000 0.009 0.000 0.853 291 D CB -0.835 39.962 40.800 -0.004 0.000 0.939 291 D HN 0.387 nan 8.370 nan 0.000 0.481 292 T N 0.587 115.134 114.554 -0.013 0.000 2.788 292 T HA -0.111 4.239 4.350 0.000 0.000 0.268 292 T C 2.006 176.709 174.700 0.005 0.000 1.044 292 T CA 0.894 62.986 62.100 -0.013 0.000 1.139 292 T CB 0.115 68.969 68.868 -0.024 0.000 0.867 292 T HN 0.160 nan 8.240 nan 0.000 0.454 293 R N 0.145 120.647 120.500 0.004 0.000 2.057 293 R HA -0.010 4.330 4.340 0.000 0.000 0.229 293 R C 2.555 178.866 176.300 0.018 0.000 1.136 293 R CA 1.061 57.165 56.100 0.006 0.000 0.952 293 R CB -0.655 29.640 30.300 -0.008 0.000 0.848 293 R HN 0.221 nan 8.270 nan 0.000 0.430 294 V N 1.713 121.637 119.914 0.017 0.000 2.343 294 V HA -0.235 3.885 4.120 0.000 0.000 0.247 294 V C 2.355 178.497 176.094 0.080 0.000 1.051 294 V CA 1.640 63.952 62.300 0.020 0.000 1.036 294 V CB -0.483 31.371 31.823 0.051 0.000 0.654 294 V HN 0.285 nan 8.190 nan 0.000 0.451 295 L N 0.241 121.526 121.223 0.104 0.000 2.042 295 L HA -0.203 4.137 4.340 0.000 0.000 0.210 295 L C 2.747 179.681 176.870 0.106 0.000 1.076 295 L CA 1.645 56.563 54.840 0.130 0.000 0.749 295 L CB -0.815 41.284 42.059 0.068 0.000 0.893 295 L HN 0.371 nan 8.230 nan 0.000 0.432 296 A N -0.772 122.087 122.820 0.066 0.000 1.940 296 A HA -0.298 4.022 4.320 0.000 0.000 0.219 296 A C 2.171 179.790 177.584 0.059 0.000 1.176 296 A CA 1.861 53.931 52.037 0.055 0.000 0.631 296 A CB -0.838 18.185 19.000 0.039 0.000 0.814 296 A HN 0.534 nan 8.150 nan 0.000 0.446 297 Y N -0.093 120.156 120.300 -0.086 0.000 2.184 297 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 297 Y C 2.548 178.383 175.900 -0.109 0.000 1.129 297 Y CA 2.057 60.072 58.100 -0.142 0.000 1.144 297 Y CB -0.407 37.895 38.460 -0.262 0.000 0.995 297 Y HN 0.452 nan 8.280 nan 0.000 0.513 298 H N 0.308 119.382 119.070 0.007 0.000 2.270 298 H HA -0.132 4.424 4.556 0.000 0.000 0.299 298 H C 2.407 177.698 175.328 -0.063 0.000 1.077 298 H CA 2.101 58.101 56.048 -0.080 0.000 1.294 298 H CB -0.775 29.030 29.762 0.072 0.000 1.371 298 H HN 0.373 nan 8.280 nan 0.000 0.491 299 L N 0.006 121.339 121.223 0.184 0.000 2.191 299 L HA -0.096 4.244 4.340 0.000 0.000 0.212 299 L C 2.703 179.638 176.870 0.109 0.000 1.103 299 L CA 1.027 56.001 54.840 0.224 0.000 0.769 299 L CB -0.587 41.570 42.059 0.163 0.000 0.908 299 L HN 0.295 nan 8.230 nan 0.000 0.438 300 G N -0.674 108.125 108.800 -0.001 0.000 2.395 300 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 300 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 300 G C 1.747 176.579 174.900 -0.114 0.000 1.177 300 G CA 0.010 45.085 45.100 -0.042 0.000 0.794 300 G HN 0.081 nan 8.290 nan 0.000 0.532 301 R N 0.836 121.187 120.500 -0.247 0.000 2.066 301 R HA 0.017 4.357 4.340 0.000 0.000 0.232 301 R C 2.271 178.420 176.300 -0.252 0.000 1.131 301 R CA 1.409 57.335 56.100 -0.291 0.000 0.955 301 R CB -1.102 28.887 30.300 -0.517 0.000 0.851 301 R HN 0.500 nan 8.270 nan 0.000 0.432 302 N N -1.011 117.502 118.700 -0.311 0.000 2.290 302 N HA -0.085 4.655 4.740 0.000 0.000 0.179 302 N C 0.643 175.771 175.510 -0.636 0.000 1.016 302 N CA 0.869 53.589 53.050 -0.549 0.000 0.871 302 N CB 0.071 38.072 38.487 -0.810 0.000 0.987 302 N HN 0.214 nan 8.380 nan 0.000 0.431 303 Y N -0.674 119.603 120.300 -0.038 0.000 2.527 303 Y HA 0.277 4.827 4.550 0.000 0.000 0.247 303 Y C 0.293 176.181 175.900 -0.019 0.000 1.138 303 Y CA -0.637 57.450 58.100 -0.022 0.000 1.228 303 Y CB 0.149 38.602 38.460 -0.011 0.000 1.252 303 Y HN -0.096 nan 8.280 nan 0.000 0.531 304 N N 1.174 119.917 118.700 0.072 0.000 2.725 304 N HA -0.229 4.511 4.740 0.000 0.000 0.249 304 N C -0.895 174.656 175.510 0.067 0.000 1.103 304 N CA 0.487 53.564 53.050 0.045 0.000 0.707 304 N CB -1.328 37.176 38.487 0.028 0.000 1.043 304 N HN 0.446 nan 8.380 nan 0.000 0.553 305 I N 0.406 121.036 120.570 0.100 0.000 2.437 305 I HA 0.341 4.511 4.170 0.000 0.000 0.298 305 I C 0.879 177.028 176.117 0.054 0.000 0.984 305 I CA -0.764 60.582 61.300 0.077 0.000 1.214 305 I CB 1.431 39.483 38.000 0.086 0.000 1.365 305 I HN 0.009 nan 8.210 nan 0.000 0.469 306 R N 5.249 125.769 120.500 0.034 0.000 2.598 306 R HA 0.755 5.095 4.340 0.000 0.000 0.279 306 R C -0.986 175.325 176.300 0.018 0.000 0.984 306 R CA -0.836 55.277 56.100 0.023 0.000 0.999 306 R CB 2.378 32.686 30.300 0.013 0.000 1.114 306 R HN 0.534 nan 8.270 nan 0.000 0.493 307 I N 1.156 121.734 120.570 0.013 0.000 2.692 307 I HA 0.392 4.562 4.170 0.000 0.000 0.293 307 I C -1.619 174.495 176.117 -0.004 0.000 1.200 307 I CA -0.533 60.769 61.300 0.003 0.000 1.036 307 I CB 1.921 39.925 38.000 0.007 0.000 1.258 307 I HN 0.636 nan 8.210 nan 0.000 0.421 308 N N 3.279 121.970 118.700 -0.014 0.000 2.732 308 N HA 0.447 5.187 4.740 0.000 0.000 0.259 308 N C -1.646 173.847 175.510 -0.028 0.000 1.402 308 N CA -0.527 52.512 53.050 -0.019 0.000 0.829 308 N CB 2.478 40.953 38.487 -0.019 0.000 1.495 308 N HN 0.541 nan 8.380 nan 0.000 0.511 309 T N 0.219 114.755 114.554 -0.030 0.000 2.909 309 T HA 0.659 5.009 4.350 0.000 0.000 0.299 309 T C -1.133 173.544 174.700 -0.040 0.000 1.073 309 T CA -0.481 61.598 62.100 -0.035 0.000 0.999 309 T CB 0.758 69.606 68.868 -0.034 0.000 1.098 309 T HN 0.294 nan 8.240 nan 0.000 0.477 310 I N 3.133 123.672 120.570 -0.053 0.000 2.354 310 I HA 0.355 4.525 4.170 0.000 0.000 0.292 310 I C 0.306 176.382 176.117 -0.070 0.000 0.989 310 I CA -0.621 60.635 61.300 -0.074 0.000 1.188 310 I CB 1.908 39.840 38.000 -0.114 0.000 1.342 310 I HN 0.492 nan 8.210 nan 0.000 0.457 311 S N 5.882 121.549 115.700 -0.055 0.000 2.409 311 S HA 0.606 5.076 4.470 0.000 0.000 0.308 311 S C 0.060 174.637 174.600 -0.039 0.000 1.080 311 S CA -0.592 57.592 58.200 -0.026 0.000 1.081 311 S CB 0.089 63.274 63.200 -0.025 0.000 1.009 311 S HN 0.645 nan 8.310 nan 0.000 0.502 312 A N 3.968 126.764 122.820 -0.039 0.000 2.286 312 A HA 0.799 5.119 4.320 0.000 0.000 0.286 312 A C 0.818 178.485 177.584 0.138 0.000 1.097 312 A CA -0.249 51.748 52.037 -0.068 0.000 0.821 312 A CB 0.337 19.105 19.000 -0.388 0.000 1.076 312 A HN 0.850 nan 8.150 nan 0.000 0.490 313 G N -0.288 108.599 108.800 0.144 0.000 2.568 313 G HA2 0.632 4.592 3.960 0.000 0.000 0.293 313 G HA3 0.632 4.592 3.960 0.000 0.000 0.293 313 G C -2.667 172.371 174.900 0.229 0.000 1.347 313 G CA -1.280 43.942 45.100 0.204 0.000 1.039 313 G HN 0.621 nan 8.290 nan 0.000 0.523 314 P HA 0.482 nan 4.420 nan 0.000 0.285 314 P C -1.201 176.126 177.300 0.046 0.000 1.259 314 P CA -0.460 62.679 63.100 0.066 0.000 0.794 314 P CB 1.835 33.549 31.700 0.023 0.000 0.940 315 L N 1.778 122.973 121.223 -0.046 0.000 2.422 315 L HA 0.461 4.801 4.340 0.000 0.000 0.264 315 L C -0.025 176.745 176.870 -0.167 0.000 0.984 315 L CA -0.772 53.970 54.840 -0.163 0.000 0.819 315 L CB 2.198 43.972 42.059 -0.474 0.000 1.330 315 L HN 0.200 nan 8.230 nan 0.000 0.410 316 K N 2.947 123.269 120.400 -0.129 0.000 2.121 316 K HA 0.277 4.597 4.320 0.000 0.000 0.235 316 K C -0.332 176.192 176.600 -0.127 0.000 1.200 316 K CA 0.005 56.230 56.287 -0.103 0.000 1.115 316 K CB -0.171 32.287 32.500 -0.070 0.000 1.474 316 K HN 0.791 nan 8.250 nan 0.000 0.295 317 S N 0.938 116.550 115.700 -0.147 0.000 2.738 317 S HA 0.292 4.762 4.470 0.000 0.000 0.284 317 S C 1.152 175.698 174.600 -0.090 0.000 1.146 317 S CA -1.034 57.082 58.200 -0.140 0.000 0.997 317 S CB 1.668 64.762 63.200 -0.177 0.000 1.081 317 S HN 0.476 nan 8.310 nan 0.000 0.553 318 R N 0.447 120.904 120.500 -0.073 0.000 2.094 318 R HA -0.151 4.189 4.340 0.000 0.000 0.239 318 R C 2.345 178.621 176.300 -0.040 0.000 1.137 318 R CA 2.068 58.143 56.100 -0.041 0.000 0.943 318 R CB -1.563 28.726 30.300 -0.018 0.000 0.850 318 R HN 0.860 nan 8.270 nan 0.000 0.433 319 A N 0.472 123.262 122.820 -0.052 0.000 1.933 319 A HA -0.064 4.256 4.320 0.000 0.000 0.218 319 A C 2.399 179.953 177.584 -0.050 0.000 1.175 319 A CA 1.819 53.823 52.037 -0.055 0.000 0.628 319 A CB -0.663 18.294 19.000 -0.070 0.000 0.814 319 A HN 0.524 nan 8.150 nan 0.000 0.444 320 A N -0.914 121.873 122.820 -0.055 0.000 1.883 320 A HA -0.146 4.174 4.320 0.000 0.000 0.217 320 A C 2.287 179.848 177.584 -0.038 0.000 1.186 320 A CA 2.388 54.394 52.037 -0.051 0.000 0.624 320 A CB -1.387 17.569 19.000 -0.074 0.000 0.822 320 A HN 0.412 nan 8.150 nan 0.000 0.444 321 T N 0.050 114.581 114.554 -0.038 0.000 2.881 321 T HA 0.047 4.397 4.350 0.000 0.000 0.270 321 T C 1.944 176.634 174.700 -0.018 0.000 1.068 321 T CA 1.263 63.347 62.100 -0.026 0.000 1.131 321 T CB -0.293 68.560 68.868 -0.025 0.000 0.871 321 T HN 0.589 nan 8.240 nan 0.000 0.479 322 A N 0.501 123.308 122.820 -0.021 0.000 2.167 322 A HA 0.169 4.489 4.320 0.000 0.000 0.214 322 A C 2.032 179.603 177.584 -0.022 0.000 1.151 322 A CA 0.370 52.397 52.037 -0.016 0.000 0.735 322 A CB -0.541 18.449 19.000 -0.017 0.000 0.802 322 A HN 0.499 nan 8.150 nan 0.000 0.467 323 I N -0.719 119.836 120.570 -0.025 0.000 2.036 323 I HA -0.219 3.951 4.170 0.000 0.000 0.231 323 I C 0.704 176.816 176.117 -0.009 0.000 1.044 323 I CA 1.268 62.554 61.300 -0.024 0.000 1.315 323 I CB -0.343 37.653 38.000 -0.006 0.000 1.051 323 I HN 0.515 nan 8.210 nan 0.000 0.391 324 N N 1.509 120.210 118.700 0.002 0.000 3.118 324 N HA -0.124 4.616 4.740 0.000 0.000 0.273 324 N C -0.776 174.742 175.510 0.013 0.000 1.781 324 N CA 0.263 53.316 53.050 0.006 0.000 1.752 324 N CB -0.029 38.460 38.487 0.003 0.000 0.755 324 N HN 0.168 nan 8.380 nan 0.000 0.493 325 K N 0.000 120.412 120.400 0.019 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.302 56.287 0.025 0.000 0.838 325 K CB 0.000 32.523 32.500 0.038 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543