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 1nhw_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 0.000 176.599 176.600 -0.002 0.000 1.382 97 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 97 E CB 0.000 29.704 29.700 0.006 0.000 0.812 98 D N 1.508 121.903 120.400 -0.008 0.000 2.390 98 D HA 0.220 4.860 4.640 0.000 0.000 0.249 98 D C 0.507 176.796 176.300 -0.018 0.000 1.144 98 D CA 0.295 54.291 54.000 -0.007 0.000 0.880 98 D CB 1.335 42.129 40.800 -0.010 0.000 1.182 98 D HN 0.080 nan 8.370 nan 0.000 0.451 99 I N 1.710 122.278 120.570 -0.004 0.000 2.498 99 I HA 0.209 4.379 4.170 0.000 0.000 0.290 99 I C -0.190 175.940 176.117 0.022 0.000 1.032 99 I CA -0.647 60.646 61.300 -0.011 0.000 1.073 99 I CB 1.714 39.717 38.000 0.004 0.000 1.251 99 I HN 0.349 nan 8.210 nan 0.000 0.426 100 C N 7.142 126.448 119.300 0.009 0.000 2.408 100 C HA 0.619 5.079 4.460 0.000 0.000 0.321 100 C C -0.659 174.385 174.990 0.090 0.000 1.245 100 C CA -0.672 58.370 59.018 0.039 0.000 1.523 100 C CB 0.773 28.506 27.740 -0.011 0.000 2.178 100 C HN 0.707 nan 8.230 nan 0.000 0.488 101 F N 6.726 126.658 119.950 -0.031 0.000 2.427 101 F HA 0.722 5.249 4.527 0.000 0.000 0.346 101 F C -0.406 175.339 175.800 -0.092 0.000 1.120 101 F CA -0.670 57.302 58.000 -0.047 0.000 1.033 101 F CB 0.699 39.701 39.000 0.003 0.000 1.126 101 F HN 0.515 nan 8.300 nan 0.000 0.462 102 I N 6.776 126.924 120.570 -0.704 0.000 2.330 102 I HA 0.349 4.519 4.170 0.000 0.000 0.286 102 I C -0.229 175.323 176.117 -0.942 0.000 1.025 102 I CA -0.678 60.270 61.300 -0.586 0.000 1.197 102 I CB 1.427 39.325 38.000 -0.171 0.000 1.358 102 I HN 0.728 nan 8.210 nan 0.000 0.467 103 A N 5.373 127.649 122.820 -0.908 0.000 2.391 103 A HA 0.688 5.008 4.320 0.000 0.000 0.316 103 A C 0.667 178.014 177.584 -0.394 0.000 1.381 103 A CA -0.086 51.485 52.037 -0.777 0.000 0.998 103 A CB -0.153 18.452 19.000 -0.657 0.000 1.147 103 A HN 1.043 nan 8.150 nan 0.000 0.545 104 G N 2.008 110.644 108.800 -0.273 0.000 2.445 104 G HA2 0.107 4.067 3.960 0.000 0.000 0.233 104 G HA3 0.107 4.067 3.960 0.000 0.000 0.233 104 G C -0.853 173.922 174.900 -0.208 0.000 1.308 104 G CA -0.486 44.497 45.100 -0.196 0.000 1.179 104 G HN 0.744 nan 8.290 nan 0.000 0.637 105 I N 0.051 120.480 120.570 -0.235 0.000 2.722 105 I HA 0.694 4.865 4.170 0.000 0.000 0.295 105 I C 0.892 176.823 176.117 -0.310 0.000 1.161 105 I CA -0.453 60.650 61.300 -0.328 0.000 1.032 105 I CB 2.370 39.997 38.000 -0.621 0.000 1.244 105 I HN 0.408 nan 8.210 nan 0.000 0.421 106 G N 3.008 111.677 108.800 -0.217 0.000 3.102 106 G HA2 0.287 4.247 3.960 0.000 0.000 0.204 106 G HA3 0.287 4.247 3.960 0.000 0.000 0.204 106 G C -0.629 174.333 174.900 0.104 0.000 1.155 106 G CA 0.225 45.285 45.100 -0.066 0.000 0.931 106 G HN 0.704 nan 8.290 nan 0.000 0.691 107 D N -2.134 118.255 120.400 -0.020 0.000 2.725 107 D HA 0.294 4.934 4.640 0.000 0.000 0.292 107 D C 0.498 176.588 176.300 -0.351 0.000 1.288 107 D CA 0.193 54.137 54.000 -0.093 0.000 0.784 107 D CB 0.152 40.925 40.800 -0.045 0.000 1.308 107 D HN -0.018 nan 8.370 nan 0.000 0.429 108 T N -2.890 111.247 114.554 -0.695 0.000 3.188 108 T HA 0.170 4.520 4.350 0.000 0.000 0.250 108 T C 0.109 174.507 174.700 -0.503 0.000 1.077 108 T CA -0.163 61.277 62.100 -1.100 0.000 0.967 108 T CB -0.557 67.256 68.868 -1.758 0.000 1.006 108 T HN 0.365 nan 8.240 nan 0.000 0.552 109 N N 0.930 119.469 118.700 -0.268 0.000 2.203 109 N HA 0.246 4.986 4.740 0.000 0.000 0.207 109 N C 0.831 176.249 175.510 -0.154 0.000 1.130 109 N CA -0.011 52.937 53.050 -0.170 0.000 0.861 109 N CB 1.034 39.441 38.487 -0.134 0.000 1.005 109 N HN 0.606 nan 8.380 nan 0.000 0.507 110 G N -0.811 107.915 108.800 -0.123 0.000 2.938 110 G HA2 0.302 4.262 3.960 0.000 0.000 0.258 110 G HA3 0.302 4.262 3.960 0.000 0.000 0.258 110 G C 0.020 174.845 174.900 -0.125 0.000 1.356 110 G CA -0.295 44.711 45.100 -0.157 0.000 1.052 110 G HN -0.049 nan 8.290 nan 0.000 0.550 111 Y N 0.523 120.826 120.300 0.004 0.000 2.314 111 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 111 Y C 2.892 178.792 175.900 0.001 0.000 1.129 111 Y CA 1.294 59.399 58.100 0.008 0.000 1.201 111 Y CB -0.442 38.012 38.460 -0.009 0.000 0.999 111 Y HN 0.501 nan 8.280 nan 0.000 0.541 112 G N -0.334 108.536 108.800 0.118 0.000 2.440 112 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 112 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 112 G C 1.675 176.592 174.900 0.027 0.000 1.154 112 G CA 0.707 45.816 45.100 0.014 0.000 0.767 112 G HN 0.529 nan 8.290 nan 0.000 0.552 113 W N 1.733 122.960 121.300 -0.122 0.000 2.355 113 W HA -0.086 4.574 4.660 0.000 0.000 0.309 113 W C 2.431 178.949 176.519 -0.003 0.000 1.206 113 W CA 1.595 58.885 57.345 -0.092 0.000 1.284 113 W CB -0.522 28.858 29.460 -0.134 0.000 1.145 113 W HN 0.247 nan 8.180 nan 0.000 0.502 114 G N 0.925 109.823 108.800 0.163 0.000 2.442 114 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 114 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 114 G C 1.531 176.441 174.900 0.018 0.000 1.141 114 G CA 1.249 46.408 45.100 0.098 0.000 0.763 114 G HN 0.309 nan 8.290 nan 0.000 0.554 115 I N 1.105 121.688 120.570 0.023 0.000 2.286 115 I HA -0.093 4.077 4.170 0.000 0.000 0.245 115 I C 3.262 179.339 176.117 -0.066 0.000 1.104 115 I CA 0.840 62.135 61.300 -0.008 0.000 1.397 115 I CB -0.193 37.808 38.000 0.002 0.000 1.072 115 I HN 0.233 nan 8.210 nan 0.000 0.417 116 A N 0.715 123.466 122.820 -0.115 0.000 1.902 116 A HA -0.225 4.095 4.320 0.000 0.000 0.217 116 A C 2.356 179.799 177.584 -0.234 0.000 1.181 116 A CA 1.590 53.531 52.037 -0.161 0.000 0.623 116 A CB -0.463 18.453 19.000 -0.140 0.000 0.818 116 A HN 0.263 nan 8.150 nan 0.000 0.443 117 K N -0.649 119.564 120.400 -0.312 0.000 1.991 117 K HA -0.172 4.148 4.320 0.000 0.000 0.212 117 K C 2.059 178.594 176.600 -0.109 0.000 1.049 117 K CA 1.571 57.724 56.287 -0.224 0.000 0.932 117 K CB -0.180 32.225 32.500 -0.157 0.000 0.717 117 K HN 0.387 nan 8.250 nan 0.000 0.441 118 E N 0.878 121.035 120.200 -0.071 0.000 2.118 118 E HA -0.174 4.176 4.350 0.000 0.000 0.195 118 E C 2.093 178.666 176.600 -0.046 0.000 0.992 118 E CA 0.935 57.312 56.400 -0.039 0.000 0.804 118 E CB -0.186 29.504 29.700 -0.017 0.000 0.741 118 E HN 0.328 nan 8.360 nan 0.000 0.458 119 L N 0.679 121.866 121.223 -0.061 0.000 2.083 119 L HA -0.148 4.192 4.340 0.000 0.000 0.209 119 L C 2.436 179.268 176.870 -0.064 0.000 1.083 119 L CA 0.875 55.680 54.840 -0.058 0.000 0.752 119 L CB -0.328 41.692 42.059 -0.065 0.000 0.899 119 L HN 0.027 nan 8.230 nan 0.000 0.433 120 S N -0.238 115.413 115.700 -0.082 0.000 2.382 120 S HA -0.181 4.289 4.470 0.000 0.000 0.228 120 S C 1.886 176.457 174.600 -0.049 0.000 1.027 120 S CA 1.117 59.271 58.200 -0.076 0.000 0.991 120 S CB -0.135 63.009 63.200 -0.093 0.000 0.823 120 S HN 0.347 nan 8.310 nan 0.000 0.469 121 K N 0.846 121.222 120.400 -0.040 0.000 2.160 121 K HA -0.069 4.251 4.320 0.000 0.000 0.206 121 K C 1.541 178.129 176.600 -0.021 0.000 1.047 121 K CA 1.032 57.305 56.287 -0.024 0.000 0.930 121 K CB -0.106 32.384 32.500 -0.017 0.000 0.720 121 K HN 0.263 nan 8.250 nan 0.000 0.450 122 R N 0.764 121.248 120.500 -0.026 0.000 2.426 122 R HA 0.104 4.444 4.340 0.000 0.000 0.263 122 R C -0.318 175.967 176.300 -0.026 0.000 0.961 122 R CA -0.115 55.971 56.100 -0.022 0.000 1.086 122 R CB 0.100 30.388 30.300 -0.021 0.000 1.186 122 R HN 0.182 nan 8.270 nan 0.000 0.537 123 N N 0.660 119.341 118.700 -0.031 0.000 2.740 123 N HA -0.130 4.610 4.740 0.000 0.000 0.248 123 N C -0.354 175.131 175.510 -0.042 0.000 1.062 123 N CA 1.238 54.267 53.050 -0.034 0.000 0.704 123 N CB -1.491 36.981 38.487 -0.024 0.000 0.968 123 N HN 0.240 nan 8.380 nan 0.000 0.547 124 V N -2.038 117.845 119.914 -0.052 0.000 2.427 124 V HA 0.560 4.680 4.120 0.000 0.000 0.286 124 V C 0.673 176.715 176.094 -0.086 0.000 1.034 124 V CA -0.946 61.320 62.300 -0.057 0.000 0.893 124 V CB 1.686 33.480 31.823 -0.049 0.000 0.982 124 V HN -0.007 nan 8.190 nan 0.000 0.452 125 K N 5.601 125.945 120.400 -0.093 0.000 2.412 125 K HA 0.480 4.800 4.320 0.000 0.000 0.281 125 K C -0.317 176.186 176.600 -0.162 0.000 1.027 125 K CA 0.044 56.248 56.287 -0.137 0.000 0.989 125 K CB 0.357 32.767 32.500 -0.150 0.000 0.935 125 K HN 0.682 nan 8.250 nan 0.000 0.475 126 I N 4.613 125.043 120.570 -0.233 0.000 2.441 126 I HA 0.386 4.556 4.170 0.000 0.000 0.295 126 I C -0.044 175.858 176.117 -0.358 0.000 0.994 126 I CA -0.659 60.465 61.300 -0.293 0.000 1.144 126 I CB 1.223 38.968 38.000 -0.425 0.000 1.314 126 I HN 0.483 nan 8.210 nan 0.000 0.445 127 I N 5.560 126.006 120.570 -0.207 0.000 2.439 127 I HA 0.319 4.489 4.170 0.000 0.000 0.285 127 I C -0.823 175.323 176.117 0.048 0.000 1.021 127 I CA -0.526 60.740 61.300 -0.057 0.000 1.091 127 I CB 1.561 39.681 38.000 0.200 0.000 1.242 127 I HN 0.187 nan 8.210 nan 0.000 0.439 128 F N 3.380 123.339 119.950 0.015 0.000 2.396 128 F HA 0.516 5.043 4.527 0.000 0.000 0.343 128 F C 1.058 176.840 175.800 -0.030 0.000 1.104 128 F CA -1.300 56.633 58.000 -0.111 0.000 1.161 128 F CB 1.401 40.342 39.000 -0.098 0.000 1.146 128 F HN 0.377 nan 8.300 nan 0.000 0.522 129 G N 4.834 113.593 108.800 -0.068 0.000 2.547 129 G HA2 0.553 4.513 3.960 0.000 0.000 0.327 129 G HA3 0.553 4.513 3.960 0.000 0.000 0.327 129 G C -0.808 174.158 174.900 0.110 0.000 1.118 129 G CA -0.413 44.713 45.100 0.043 0.000 1.022 129 G HN 0.335 nan 8.290 nan 0.000 0.464 130 I N 2.071 122.772 120.570 0.218 0.000 2.336 130 I HA 0.252 4.422 4.170 0.000 0.000 0.292 130 I C -0.140 176.160 176.117 0.304 0.000 0.991 130 I CA -1.970 59.432 61.300 0.170 0.000 1.227 130 I CB 1.306 39.406 38.000 0.168 0.000 1.366 130 I HN 0.507 nan 8.210 nan 0.000 0.466 131 W N 9.920 131.258 121.300 0.063 0.000 2.397 131 W HA 0.182 4.842 4.660 0.000 0.000 0.327 131 W C -1.645 174.855 176.519 -0.032 0.000 1.421 131 W CA -1.326 56.036 57.345 0.029 0.000 1.288 131 W CB 0.211 29.677 29.460 0.010 0.000 1.312 131 W HN 0.450 nan 8.180 nan 0.000 0.559 132 P HA -0.291 nan 4.420 nan 0.000 0.219 132 P C -1.193 175.716 177.300 -0.653 0.000 1.161 132 P CA 3.267 65.965 63.100 -0.670 0.000 0.909 132 P CB -0.838 30.042 31.700 -1.367 0.000 0.793 133 P HA -0.141 nan 4.420 nan 0.000 0.216 133 P C 1.286 178.394 177.300 -0.320 0.000 1.150 133 P CA 1.523 64.194 63.100 -0.715 0.000 0.843 133 P CB -0.425 30.554 31.700 -1.201 0.000 0.787 134 V N -5.761 114.050 119.914 -0.172 0.000 3.427 134 V HA 0.167 4.287 4.120 0.000 0.000 0.305 134 V C 1.814 177.988 176.094 0.132 0.000 1.412 134 V CA -0.196 62.127 62.300 0.039 0.000 1.086 134 V CB -1.422 30.491 31.823 0.150 0.000 0.964 134 V HN -0.037 nan 8.190 nan 0.000 0.439 135 Y N 3.106 123.393 120.300 -0.022 0.000 2.070 135 Y HA -0.202 4.348 4.550 0.000 0.000 0.280 135 Y C 2.121 178.106 175.900 0.141 0.000 1.148 135 Y CA 2.680 60.816 58.100 0.060 0.000 1.125 135 Y CB -0.526 37.922 38.460 -0.019 0.000 0.975 135 Y HN 0.394 nan 8.280 nan 0.000 0.492 136 N N 0.068 118.740 118.700 -0.045 0.000 2.120 136 N HA -0.171 4.569 4.740 0.000 0.000 0.188 136 N C 1.733 177.205 175.510 -0.064 0.000 1.024 136 N CA 1.482 54.464 53.050 -0.114 0.000 0.852 136 N CB -0.473 38.014 38.487 -0.000 0.000 1.003 136 N HN 0.480 nan 8.380 nan 0.000 0.424 137 I N -0.031 120.542 120.570 0.005 0.000 2.226 137 I HA -0.166 4.004 4.170 0.000 0.000 0.245 137 I C 1.734 177.883 176.117 0.053 0.000 1.100 137 I CA 1.115 62.428 61.300 0.021 0.000 1.374 137 I CB -0.473 37.556 38.000 0.048 0.000 1.057 137 I HN 0.085 nan 8.210 nan 0.000 0.413 138 F N 0.513 120.459 119.950 -0.007 0.000 2.102 138 F HA -0.252 4.275 4.527 0.000 0.000 0.298 138 F C 2.307 178.165 175.800 0.096 0.000 1.105 138 F CA 1.847 59.910 58.000 0.104 0.000 1.239 138 F CB -0.275 38.782 39.000 0.095 0.000 0.991 138 F HN 0.028 nan 8.300 nan 0.000 0.474 139 M N 0.300 119.919 119.600 0.031 0.000 2.213 139 M HA -0.201 4.279 4.480 0.000 0.000 0.263 139 M C 2.196 178.480 176.300 -0.026 0.000 1.062 139 M CA 1.480 56.771 55.300 -0.016 0.000 1.105 139 M CB -1.301 31.183 32.600 -0.193 0.000 1.385 139 M HN 0.209 nan 8.290 nan 0.000 0.417 140 K N 0.578 120.926 120.400 -0.086 0.000 2.002 140 K HA -0.166 4.154 4.320 0.000 0.000 0.209 140 K C 1.637 178.109 176.600 -0.213 0.000 1.048 140 K CA 1.475 57.694 56.287 -0.113 0.000 0.930 140 K CB -0.009 32.432 32.500 -0.098 0.000 0.714 140 K HN 0.295 nan 8.250 nan 0.000 0.438 141 N N -0.032 118.466 118.700 -0.337 0.000 2.289 141 N HA -0.194 4.546 4.740 0.000 0.000 0.184 141 N C 1.675 176.675 175.510 -0.850 0.000 1.016 141 N CA 1.045 53.702 53.050 -0.654 0.000 0.872 141 N CB -0.351 37.599 38.487 -0.894 0.000 0.973 141 N HN 0.336 nan 8.380 nan 0.000 0.433 142 Y N 1.797 121.693 120.300 -0.673 0.000 2.220 142 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 142 Y C 2.416 178.201 175.900 -0.191 0.000 1.129 142 Y CA 1.446 59.344 58.100 -0.337 0.000 1.161 142 Y CB -0.105 38.316 38.460 -0.066 0.000 0.997 142 Y HN -0.136 nan 8.280 nan 0.000 0.522 143 K N -0.026 120.265 120.400 -0.183 0.000 2.148 143 K HA -0.112 4.208 4.320 0.000 0.000 0.204 143 K C 0.998 177.458 176.600 -0.232 0.000 1.050 143 K CA 1.248 57.420 56.287 -0.192 0.000 0.942 143 K CB -0.089 32.382 32.500 -0.048 0.000 0.724 143 K HN 0.293 nan 8.250 nan 0.000 0.446 144 N N 0.168 118.717 118.700 -0.251 0.000 2.434 144 N HA 0.012 4.752 4.740 0.000 0.000 0.196 144 N C 0.554 175.914 175.510 -0.250 0.000 1.183 144 N CA 0.956 53.872 53.050 -0.223 0.000 0.849 144 N CB 0.794 39.155 38.487 -0.211 0.000 0.992 144 N HN 0.421 nan 8.380 nan 0.000 0.460 145 G N 1.231 109.847 108.800 -0.307 0.000 2.166 145 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 145 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 145 G C 1.213 175.957 174.900 -0.260 0.000 0.986 145 G CA 0.404 45.348 45.100 -0.260 0.000 0.683 145 G HN 0.228 nan 8.290 nan 0.000 0.527 146 K N -0.655 119.499 120.400 -0.411 0.000 2.360 146 K HA 0.069 4.389 4.320 0.000 0.000 0.201 146 K C 1.486 177.881 176.600 -0.341 0.000 1.046 146 K CA 0.946 56.967 56.287 -0.443 0.000 0.945 146 K CB -0.286 31.835 32.500 -0.633 0.000 0.750 146 K HN 0.538 nan 8.250 nan 0.000 0.464 147 F N 0.436 120.307 119.950 -0.132 0.000 2.704 147 F HA 0.143 4.670 4.527 0.000 0.000 0.304 147 F C 1.444 177.256 175.800 0.021 0.000 1.094 147 F CA -0.881 57.062 58.000 -0.095 0.000 1.275 147 F CB -0.096 38.868 39.000 -0.060 0.000 1.073 147 F HN -0.102 nan 8.300 nan 0.000 0.586 148 D N 0.880 121.355 120.400 0.125 0.000 2.154 148 D HA -0.233 4.407 4.640 0.000 0.000 0.190 148 D C 1.740 178.118 176.300 0.131 0.000 1.003 148 D CA 1.528 55.590 54.000 0.104 0.000 0.849 148 D CB -0.237 40.569 40.800 0.010 0.000 0.942 148 D HN 0.213 nan 8.370 nan 0.000 0.446 149 N N 0.957 119.715 118.700 0.097 0.000 2.166 149 N HA -0.119 4.621 4.740 0.000 0.000 0.186 149 N C 1.124 176.724 175.510 0.150 0.000 1.019 149 N CA 0.801 53.908 53.050 0.094 0.000 0.856 149 N CB -0.250 38.271 38.487 0.057 0.000 0.993 149 N HN 0.250 nan 8.380 nan 0.000 0.426 150 D N 0.214 120.730 120.400 0.193 0.000 2.371 150 D HA -0.000 4.640 4.640 0.000 0.000 0.221 150 D C 1.319 177.941 176.300 0.538 0.000 0.986 150 D CA 0.444 54.621 54.000 0.294 0.000 0.899 150 D CB 0.061 40.911 40.800 0.084 0.000 0.902 150 D HN 0.372 nan 8.370 nan 0.000 0.530 151 M N -0.106 119.746 119.600 0.420 0.000 2.371 151 M HA 0.182 4.662 4.480 0.000 0.000 0.246 151 M C 0.425 176.840 176.300 0.192 0.000 1.103 151 M CA -0.012 55.506 55.300 0.364 0.000 1.010 151 M CB 1.150 33.971 32.600 0.368 0.000 1.457 151 M HN -0.203 nan 8.290 nan 0.000 0.486 152 I N 2.108 122.776 120.570 0.164 0.000 2.363 152 I HA 0.111 4.281 4.170 0.000 0.000 0.292 152 I C -0.077 176.091 176.117 0.084 0.000 1.075 152 I CA -0.153 61.208 61.300 0.102 0.000 1.333 152 I CB 0.551 38.601 38.000 0.084 0.000 1.415 152 I HN 0.115 nan 8.210 nan 0.000 0.502 153 I N 7.443 128.047 120.570 0.055 0.000 2.293 153 I HA 0.015 4.185 4.170 0.000 0.000 0.299 153 I C 0.901 177.037 176.117 0.031 0.000 1.153 153 I CA -0.150 61.171 61.300 0.035 0.000 1.302 153 I CB -0.231 37.776 38.000 0.012 0.000 1.460 153 I HN 0.617 nan 8.210 nan 0.000 0.552 154 D N 4.120 124.542 120.400 0.037 0.000 2.608 154 D HA -0.338 4.302 4.640 0.000 0.000 0.573 154 D C 1.041 177.355 176.300 0.024 0.000 0.844 154 D CA 1.925 55.943 54.000 0.031 0.000 1.621 154 D CB -0.451 40.364 40.800 0.026 0.000 0.264 154 D HN 0.503 nan 8.370 nan 0.000 0.455 155 K N 1.766 122.177 120.400 0.018 0.000 3.443 155 K HA -0.092 4.228 4.320 0.000 0.000 0.290 155 K C 0.487 177.096 176.600 0.015 0.000 0.785 155 K CA 0.774 57.069 56.287 0.014 0.000 1.004 155 K CB -0.532 31.974 32.500 0.010 0.000 1.084 155 K HN 0.373 nan 8.250 nan 0.000 0.366 156 D N 0.591 121.002 120.400 0.019 0.000 3.028 156 D HA -0.220 4.420 4.640 0.000 0.000 0.211 156 D C -0.717 175.594 176.300 0.020 0.000 1.136 156 D CA 1.332 55.343 54.000 0.019 0.000 0.987 156 D CB -0.339 40.470 40.800 0.015 0.000 1.128 156 D HN 0.397 nan 8.370 nan 0.000 0.406 157 K N 0.281 120.692 120.400 0.018 0.000 2.168 157 K HA 0.312 4.632 4.320 0.000 0.000 0.258 157 K C 0.235 176.850 176.600 0.025 0.000 1.010 157 K CA -0.337 55.960 56.287 0.016 0.000 0.929 157 K CB 0.989 33.493 32.500 0.007 0.000 0.998 157 K HN -0.071 nan 8.250 nan 0.000 0.479 158 K N 2.190 122.604 120.400 0.024 0.000 2.244 158 K HA 0.225 4.545 4.320 0.000 0.000 0.260 158 K C -0.620 175.995 176.600 0.025 0.000 0.951 158 K CA -0.447 55.864 56.287 0.039 0.000 0.826 158 K CB 1.253 33.778 32.500 0.043 0.000 1.108 158 K HN 0.524 nan 8.250 nan 0.000 0.433 159 M N 3.612 123.233 119.600 0.035 0.000 2.269 159 M HA 0.055 4.535 4.480 0.000 0.000 0.350 159 M C -0.538 175.752 176.300 -0.017 0.000 1.429 159 M CA 0.448 55.739 55.300 -0.016 0.000 1.063 159 M CB 0.162 32.743 32.600 -0.032 0.000 1.841 159 M HN 0.536 nan 8.290 nan 0.000 0.455 160 N N 5.776 124.436 118.700 -0.067 0.000 2.767 160 N HA 0.330 5.070 4.740 0.000 0.000 0.238 160 N C -1.249 174.171 175.510 -0.150 0.000 1.083 160 N CA -0.115 52.890 53.050 -0.074 0.000 0.964 160 N CB 0.070 38.515 38.487 -0.070 0.000 1.252 160 N HN 0.558 nan 8.380 nan 0.000 0.512 161 I N 3.487 123.969 120.570 -0.147 0.000 2.308 161 I HA 0.030 4.200 4.170 0.000 0.000 0.293 161 I C 1.585 177.577 176.117 -0.209 0.000 1.078 161 I CA -0.227 60.903 61.300 -0.284 0.000 1.292 161 I CB 0.978 38.809 38.000 -0.281 0.000 1.423 161 I HN 0.426 nan 8.210 nan 0.000 0.493 162 L N 4.541 125.602 121.223 -0.270 0.000 2.056 162 L HA -0.047 4.293 4.340 0.000 0.000 0.207 162 L C 0.537 177.283 176.870 -0.207 0.000 1.078 162 L CA 1.809 56.481 54.840 -0.281 0.000 0.749 162 L CB 0.159 41.943 42.059 -0.458 0.000 0.901 162 L HN 0.736 nan 8.230 nan 0.000 0.433 163 D N -2.140 118.155 120.400 -0.175 0.000 2.725 163 D HA 0.364 5.004 4.640 0.000 0.000 0.292 163 D C -1.383 174.936 176.300 0.031 0.000 1.288 163 D CA -0.419 53.580 54.000 -0.001 0.000 0.784 163 D CB 1.492 42.375 40.800 0.138 0.000 1.308 163 D HN -0.098 nan 8.370 nan 0.000 0.429 164 M N 1.804 121.507 119.600 0.171 0.000 2.224 164 M HA 0.462 4.942 4.480 0.000 0.000 0.281 164 M C -1.241 175.280 176.300 0.369 0.000 1.025 164 M CA -0.565 54.912 55.300 0.295 0.000 0.954 164 M CB 2.197 34.995 32.600 0.329 0.000 1.639 164 M HN 0.144 nan 8.290 nan 0.000 0.461 165 L N 3.961 125.387 121.223 0.340 0.000 2.401 165 L HA 0.720 5.060 4.340 0.000 0.000 0.266 165 L C -2.360 174.578 176.870 0.113 0.000 0.991 165 L CA -1.954 53.008 54.840 0.203 0.000 0.818 165 L CB 2.171 44.361 42.059 0.218 0.000 1.321 165 L HN 0.381 nan 8.230 nan 0.000 0.413 166 P HA 0.083 nan 4.420 nan 0.000 0.268 166 P C -1.215 176.234 177.300 0.249 0.000 1.204 166 P CA 0.237 63.211 63.100 -0.209 0.000 0.768 166 P CB 0.651 32.042 31.700 -0.514 0.000 0.842 167 F N 2.642 122.690 119.950 0.163 0.000 2.605 167 F HA 0.343 4.870 4.527 0.000 0.000 0.320 167 F C -1.700 174.322 175.800 0.370 0.000 1.159 167 F CA -0.701 57.483 58.000 0.306 0.000 0.999 167 F CB 1.806 41.015 39.000 0.348 0.000 1.258 167 F HN 0.122 nan 8.300 nan 0.000 0.464 168 D N 4.688 124.983 120.400 -0.174 0.000 2.471 168 D HA 0.435 5.075 4.640 0.000 0.000 0.245 168 D C 0.357 176.389 176.300 -0.447 0.000 1.116 168 D CA -0.025 53.975 54.000 -0.000 0.000 0.853 168 D CB 2.231 43.343 40.800 0.521 0.000 1.123 168 D HN 0.746 nan 8.370 nan 0.000 0.540 169 A N 2.536 125.065 122.820 -0.484 0.000 2.209 169 A HA -0.077 4.243 4.320 0.000 0.000 0.212 169 A C 1.653 179.144 177.584 -0.155 0.000 1.158 169 A CA 1.053 52.904 52.037 -0.311 0.000 0.742 169 A CB -0.180 18.782 19.000 -0.063 0.000 0.790 169 A HN 0.483 nan 8.150 nan 0.000 0.472 170 S N -1.444 114.083 115.700 -0.289 0.000 2.575 170 S HA 0.363 4.833 4.470 0.000 0.000 0.215 170 S C -0.220 174.096 174.600 -0.474 0.000 0.966 170 S CA -0.369 57.599 58.200 -0.387 0.000 0.911 170 S CB -0.385 62.491 63.200 -0.541 0.000 0.780 170 S HN 0.181 nan 8.310 nan 0.000 0.514 171 F N 1.861 121.854 119.950 0.071 0.000 2.499 171 F HA 0.504 5.031 4.527 0.000 0.000 0.333 171 F C 0.562 176.396 175.800 0.057 0.000 1.138 171 F CA -1.839 56.199 58.000 0.063 0.000 0.945 171 F CB 1.558 40.593 39.000 0.059 0.000 1.181 171 F HN -0.095 nan 8.300 nan 0.000 0.435 172 D N 0.547 121.115 120.400 0.279 0.000 2.110 172 D HA -0.015 4.625 4.640 0.000 0.000 0.202 172 D C 1.032 177.343 176.300 0.018 0.000 0.975 172 D CA 1.469 55.618 54.000 0.247 0.000 0.839 172 D CB 0.255 41.297 40.800 0.403 0.000 0.996 172 D HN 0.558 nan 8.370 nan 0.000 0.464 173 T N -3.276 111.298 114.554 0.033 0.000 2.907 173 T HA 0.644 4.994 4.350 0.000 0.000 0.290 173 T C 1.109 175.756 174.700 -0.087 0.000 1.066 173 T CA -0.268 61.786 62.100 -0.077 0.000 1.012 173 T CB 2.114 70.965 68.868 -0.027 0.000 1.184 173 T HN -0.070 nan 8.240 nan 0.000 0.522 174 A N 1.528 124.267 122.820 -0.136 0.000 1.892 174 A HA -0.127 4.193 4.320 0.000 0.000 0.218 174 A C 1.903 179.397 177.584 -0.150 0.000 1.188 174 A CA 1.818 53.749 52.037 -0.177 0.000 0.631 174 A CB -1.188 17.720 19.000 -0.154 0.000 0.822 174 A HN 0.964 nan 8.150 nan 0.000 0.447 175 N N -1.110 117.538 118.700 -0.087 0.000 2.416 175 N HA -0.027 4.713 4.740 0.000 0.000 0.215 175 N C -0.333 175.153 175.510 -0.040 0.000 1.208 175 N CA 0.575 53.586 53.050 -0.065 0.000 0.834 175 N CB 0.078 38.543 38.487 -0.037 0.000 1.072 175 N HN 0.354 nan 8.380 nan 0.000 0.472 176 D N 0.628 121.003 120.400 -0.041 0.000 2.389 176 D HA 0.147 4.787 4.640 0.000 0.000 0.206 176 D C 0.486 176.787 176.300 0.003 0.000 1.055 176 D CA -0.191 53.834 54.000 0.043 0.000 0.856 176 D CB 1.143 42.037 40.800 0.157 0.000 0.957 176 D HN 0.392 nan 8.370 nan 0.000 0.509 177 I N 2.839 123.269 120.570 -0.234 0.000 2.416 177 I HA 0.002 4.172 4.170 0.000 0.000 0.288 177 I C 0.156 176.154 176.117 -0.198 0.000 1.051 177 I CA -0.593 60.432 61.300 -0.458 0.000 1.375 177 I CB 0.544 38.130 38.000 -0.691 0.000 1.407 177 I HN -0.120 nan 8.210 nan 0.000 0.516 178 D N 6.759 127.098 120.400 -0.102 0.000 2.411 178 D HA 0.034 4.674 4.640 0.000 0.000 0.251 178 D C 0.516 176.775 176.300 -0.068 0.000 1.201 178 D CA -0.410 53.565 54.000 -0.042 0.000 0.996 178 D CB 0.758 41.570 40.800 0.021 0.000 1.101 178 D HN 0.482 nan 8.370 nan 0.000 0.504 179 E N 0.364 120.540 120.200 -0.040 0.000 2.051 179 E HA -0.226 4.124 4.350 0.000 0.000 0.192 179 E C 1.706 178.282 176.600 -0.039 0.000 0.991 179 E CA 0.990 57.368 56.400 -0.037 0.000 0.799 179 E CB -0.264 29.424 29.700 -0.021 0.000 0.748 179 E HN 0.694 nan 8.360 nan 0.000 0.449 180 E N 0.187 120.369 120.200 -0.029 0.000 2.147 180 E HA -0.210 4.140 4.350 0.000 0.000 0.199 180 E C 1.964 178.527 176.600 -0.061 0.000 1.005 180 E CA 2.180 58.563 56.400 -0.027 0.000 0.810 180 E CB 0.079 29.774 29.700 -0.008 0.000 0.736 180 E HN 0.354 nan 8.360 nan 0.000 0.460 181 T N -2.078 112.406 114.554 -0.116 0.000 3.031 181 T HA 0.033 4.383 4.350 0.000 0.000 0.254 181 T C 1.815 176.392 174.700 -0.204 0.000 1.060 181 T CA 0.647 62.585 62.100 -0.270 0.000 1.135 181 T CB -0.113 68.488 68.868 -0.445 0.000 0.896 181 T HN 0.007 nan 8.240 nan 0.000 0.472 182 K N 1.395 121.718 120.400 -0.128 0.000 2.360 182 K HA -0.014 4.306 4.320 0.000 0.000 0.201 182 K C 0.856 177.452 176.600 -0.006 0.000 1.046 182 K CA 1.038 57.295 56.287 -0.051 0.000 0.940 182 K CB -0.034 32.428 32.500 -0.062 0.000 0.748 182 K HN 0.335 nan 8.250 nan 0.000 0.465 183 N N 0.534 119.225 118.700 -0.016 0.000 2.177 183 N HA -0.040 4.700 4.740 0.000 0.000 0.218 183 N C -0.606 174.914 175.510 0.017 0.000 1.182 183 N CA -0.104 52.949 53.050 0.005 0.000 0.882 183 N CB 0.199 38.685 38.487 -0.002 0.000 1.052 183 N HN 0.117 nan 8.380 nan 0.000 0.519 184 N N 1.943 120.657 118.700 0.023 0.000 2.470 184 N HA -0.005 4.735 4.740 0.000 0.000 0.268 184 N C 1.212 176.772 175.510 0.084 0.000 1.136 184 N CA -0.036 53.048 53.050 0.057 0.000 0.961 184 N CB 0.998 39.534 38.487 0.081 0.000 1.067 184 N HN -0.038 nan 8.380 nan 0.000 0.468 185 K N 2.727 123.157 120.400 0.050 0.000 2.242 185 K HA -0.261 4.059 4.320 0.000 0.000 0.206 185 K C 0.871 177.486 176.600 0.025 0.000 1.045 185 K CA 1.422 57.728 56.287 0.033 0.000 0.930 185 K CB 0.136 32.647 32.500 0.018 0.000 0.726 185 K HN 0.506 nan 8.250 nan 0.000 0.462 186 R N -0.516 120.003 120.500 0.032 0.000 2.064 186 R HA -0.047 4.293 4.340 0.000 0.000 0.221 186 R C 2.030 178.258 176.300 -0.120 0.000 1.136 186 R CA 1.305 57.365 56.100 -0.066 0.000 0.980 186 R CB -1.022 29.181 30.300 -0.162 0.000 0.876 186 R HN 0.309 nan 8.270 nan 0.000 0.437 187 Y N 1.711 121.913 120.300 -0.164 0.000 2.578 187 Y HA 0.068 4.618 4.550 0.000 0.000 0.297 187 Y C 1.712 177.569 175.900 -0.073 0.000 1.176 187 Y CA 0.026 57.992 58.100 -0.224 0.000 1.315 187 Y CB -0.720 37.593 38.460 -0.244 0.000 1.031 187 Y HN 0.224 nan 8.280 nan 0.000 0.524 188 N N 0.653 119.411 118.700 0.096 0.000 2.047 188 N HA -0.165 4.575 4.740 0.000 0.000 0.193 188 N C 1.561 177.110 175.510 0.066 0.000 1.055 188 N CA 1.492 54.588 53.050 0.078 0.000 0.847 188 N CB -0.267 38.251 38.487 0.052 0.000 1.038 188 N HN 0.359 nan 8.380 nan 0.000 0.427 189 M N 0.918 120.544 119.600 0.042 0.000 2.793 189 M HA 0.174 4.654 4.480 0.000 0.000 0.215 189 M C -0.733 175.597 176.300 0.049 0.000 1.087 189 M CA 0.933 56.260 55.300 0.046 0.000 1.033 189 M CB -0.427 32.199 32.600 0.044 0.000 1.760 189 M HN 0.022 nan 8.290 nan 0.000 0.514 190 L N 1.327 122.585 121.223 0.058 0.000 2.371 190 L HA 0.625 4.965 4.340 0.000 0.000 0.262 190 L C -0.639 176.371 176.870 0.234 0.000 1.006 190 L CA -0.891 53.996 54.840 0.078 0.000 0.818 190 L CB 2.372 44.385 42.059 -0.078 0.000 1.354 190 L HN 0.374 nan 8.230 nan 0.000 0.415 191 Q N 0.764 120.700 119.800 0.227 0.000 2.511 191 Q HA 0.443 4.783 4.340 0.000 0.000 0.289 191 Q C -0.918 175.136 176.000 0.091 0.000 1.021 191 Q CA -0.943 54.953 55.803 0.154 0.000 0.785 191 Q CB 1.936 30.704 28.738 0.051 0.000 1.472 191 Q HN 0.589 nan 8.270 nan 0.000 0.411 192 N N 0.045 118.689 118.700 -0.093 0.000 2.758 192 N HA -0.204 4.536 4.740 0.000 0.000 0.248 192 N C -0.746 174.765 175.510 0.000 0.000 1.076 192 N CA 1.425 54.421 53.050 -0.089 0.000 0.696 192 N CB -1.415 37.058 38.487 -0.025 0.000 0.979 192 N HN 0.786 nan 8.380 nan 0.000 0.550 193 Y N -1.647 118.680 120.300 0.044 0.000 2.607 193 Y HA 0.327 4.877 4.550 0.000 0.000 0.266 193 Y C 1.095 177.067 175.900 0.121 0.000 1.178 193 Y CA -0.249 57.912 58.100 0.100 0.000 1.226 193 Y CB -0.176 38.331 38.460 0.079 0.000 1.144 193 Y HN 0.067 nan 8.280 nan 0.000 0.528 194 T N -2.701 111.816 114.554 -0.062 0.000 2.934 194 T HA 0.365 4.715 4.350 0.000 0.000 0.283 194 T C 1.198 175.950 174.700 0.086 0.000 1.005 194 T CA -0.645 61.464 62.100 0.015 0.000 1.041 194 T CB 1.417 70.227 68.868 -0.097 0.000 1.042 194 T HN 0.301 nan 8.240 nan 0.000 0.505 195 I N 0.525 121.168 120.570 0.121 0.000 2.118 195 I HA -0.205 3.965 4.170 0.000 0.000 0.241 195 I C 2.841 179.014 176.117 0.092 0.000 1.070 195 I CA 2.101 63.599 61.300 0.331 0.000 1.327 195 I CB -0.430 37.799 38.000 0.382 0.000 1.034 195 I HN 0.906 nan 8.210 nan 0.000 0.405 196 E N 0.990 120.976 120.200 -0.357 0.000 2.110 196 E HA -0.252 4.098 4.350 0.000 0.000 0.193 196 E C 1.633 178.075 176.600 -0.265 0.000 0.988 196 E CA 1.478 57.535 56.400 -0.572 0.000 0.804 196 E CB 0.064 29.272 29.700 -0.820 0.000 0.745 196 E HN 0.428 nan 8.360 nan 0.000 0.458 197 D N 0.290 120.590 120.400 -0.167 0.000 2.117 197 D HA -0.151 4.489 4.640 0.000 0.000 0.198 197 D C 2.123 178.384 176.300 -0.065 0.000 0.982 197 D CA 1.573 55.504 54.000 -0.114 0.000 0.828 197 D CB -0.185 40.545 40.800 -0.117 0.000 0.967 197 D HN 0.314 nan 8.370 nan 0.000 0.464 198 V N -0.333 119.599 119.914 0.029 0.000 2.548 198 V HA 0.033 4.153 4.120 0.000 0.000 0.249 198 V C 2.161 178.143 176.094 -0.187 0.000 1.055 198 V CA 1.617 63.933 62.300 0.027 0.000 1.065 198 V CB -0.517 31.448 31.823 0.237 0.000 0.681 198 V HN 0.087 nan 8.190 nan 0.000 0.462 199 A N 0.953 123.561 122.820 -0.354 0.000 1.898 199 A HA -0.185 4.135 4.320 0.000 0.000 0.216 199 A C 2.057 179.402 177.584 -0.400 0.000 1.181 199 A CA 2.148 53.704 52.037 -0.801 0.000 0.620 199 A CB -1.058 17.305 19.000 -1.060 0.000 0.819 199 A HN 0.719 nan 8.150 nan 0.000 0.442 200 N N -0.264 118.288 118.700 -0.247 0.000 2.142 200 N HA -0.092 4.648 4.740 0.000 0.000 0.186 200 N C 1.761 177.220 175.510 -0.085 0.000 1.023 200 N CA 0.904 53.876 53.050 -0.131 0.000 0.852 200 N CB -0.135 38.285 38.487 -0.112 0.000 0.998 200 N HN 0.339 nan 8.380 nan 0.000 0.424 201 L N 1.827 122.988 121.223 -0.103 0.000 1.989 201 L HA -0.128 4.212 4.340 0.000 0.000 0.211 201 L C 1.926 178.736 176.870 -0.101 0.000 1.071 201 L CA 1.642 56.430 54.840 -0.087 0.000 0.749 201 L CB -0.836 41.191 42.059 -0.054 0.000 0.890 201 L HN 0.235 nan 8.230 nan 0.000 0.431 202 I N -0.752 119.764 120.570 -0.091 0.000 2.179 202 I HA -0.364 3.806 4.170 0.000 0.000 0.242 202 I C 2.551 178.661 176.117 -0.012 0.000 1.088 202 I CA 1.492 62.784 61.300 -0.013 0.000 1.357 202 I CB -0.488 37.475 38.000 -0.060 0.000 1.051 202 I HN 0.404 nan 8.210 nan 0.000 0.409 203 H N 0.834 119.817 119.070 -0.145 0.000 2.352 203 H HA -0.242 4.314 4.556 0.000 0.000 0.299 203 H C 2.254 177.513 175.328 -0.114 0.000 1.097 203 H CA 2.156 58.134 56.048 -0.117 0.000 1.311 203 H CB -0.067 29.609 29.762 -0.144 0.000 1.377 203 H HN 0.307 nan 8.280 nan 0.000 0.504 204 Q N 0.128 119.831 119.800 -0.161 0.000 2.046 204 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 204 Q C 1.960 177.787 176.000 -0.288 0.000 0.975 204 Q CA 1.668 57.340 55.803 -0.220 0.000 0.836 204 Q CB 0.100 28.755 28.738 -0.138 0.000 0.896 204 Q HN 0.459 nan 8.270 nan 0.000 0.428 205 K N -1.090 119.078 120.400 -0.388 0.000 2.116 205 K HA -0.088 4.232 4.320 0.000 0.000 0.203 205 K C 0.962 177.100 176.600 -0.770 0.000 1.052 205 K CA 1.036 56.914 56.287 -0.681 0.000 0.952 205 K CB 0.312 32.158 32.500 -1.090 0.000 0.729 205 K HN 0.272 nan 8.250 nan 0.000 0.446 206 Y N -0.784 119.467 120.300 -0.081 0.000 2.527 206 Y HA 0.277 4.827 4.550 0.000 0.000 0.247 206 Y C 0.929 176.778 175.900 -0.084 0.000 1.138 206 Y CA -0.047 58.014 58.100 -0.065 0.000 1.228 206 Y CB 0.992 39.432 38.460 -0.034 0.000 1.252 206 Y HN 0.172 nan 8.280 nan 0.000 0.531 207 G N 1.111 109.869 108.800 -0.070 0.000 2.568 207 G HA2 -0.230 3.730 3.960 0.000 0.000 0.222 207 G HA3 -0.230 3.730 3.960 0.000 0.000 0.222 207 G C -0.523 174.408 174.900 0.053 0.000 1.321 207 G CA -0.827 44.197 45.100 -0.126 0.000 0.893 207 G HN 0.121 nan 8.290 nan 0.000 0.569 208 K N 0.363 120.826 120.400 0.105 0.000 2.237 208 K HA 0.580 4.900 4.320 0.000 0.000 0.270 208 K C 0.886 177.546 176.600 0.100 0.000 1.015 208 K CA 0.271 56.644 56.287 0.145 0.000 0.949 208 K CB 0.969 33.541 32.500 0.120 0.000 0.976 208 K HN 0.698 nan 8.250 nan 0.000 0.472 209 I N -0.987 119.644 120.570 0.101 0.000 3.100 209 I HA 0.413 4.583 4.170 0.000 0.000 0.312 209 I C 0.053 176.219 176.117 0.081 0.000 1.063 209 I CA -0.904 60.453 61.300 0.095 0.000 1.031 209 I CB 1.751 39.830 38.000 0.133 0.000 1.243 209 I HN 0.588 nan 8.210 nan 0.000 0.483 210 N N 2.029 120.771 118.700 0.070 0.000 2.217 210 N HA 0.331 5.071 4.740 0.000 0.000 0.239 210 N C -0.951 174.589 175.510 0.051 0.000 1.330 210 N CA -0.235 52.848 53.050 0.055 0.000 0.838 210 N CB 0.663 39.173 38.487 0.039 0.000 1.287 210 N HN 0.754 nan 8.380 nan 0.000 0.498 211 M N 1.080 120.719 119.600 0.065 0.000 2.284 211 M HA 0.366 4.846 4.480 0.000 0.000 0.281 211 M C -2.126 174.214 176.300 0.067 0.000 1.083 211 M CA -0.672 54.657 55.300 0.048 0.000 0.965 211 M CB 2.959 35.574 32.600 0.024 0.000 1.717 211 M HN 0.014 nan 8.290 nan 0.000 0.479 212 L N 4.030 125.277 121.223 0.040 0.000 2.410 212 L HA 0.826 5.166 4.340 0.000 0.000 0.270 212 L C -1.668 175.183 176.870 -0.032 0.000 0.983 212 L CA -0.561 54.291 54.840 0.019 0.000 0.822 212 L CB 2.255 44.322 42.059 0.013 0.000 1.285 212 L HN 0.502 nan 8.230 nan 0.000 0.409 213 V N 4.507 124.366 119.914 -0.093 0.000 2.444 213 V HA 0.362 4.482 4.120 0.000 0.000 0.294 213 V C -0.739 175.282 176.094 -0.121 0.000 1.022 213 V CA -0.616 61.629 62.300 -0.092 0.000 0.850 213 V CB 1.365 33.124 31.823 -0.107 0.000 0.992 213 V HN 0.748 nan 8.190 nan 0.000 0.426 214 H N 3.882 122.871 119.070 -0.133 0.000 2.685 214 H HA 0.399 4.955 4.556 0.000 0.000 0.286 214 H C -0.237 175.036 175.328 -0.091 0.000 1.102 214 H CA 0.067 56.046 56.048 -0.116 0.000 1.254 214 H CB 1.492 31.207 29.762 -0.079 0.000 1.397 214 H HN 0.601 nan 8.280 nan 0.000 0.473 215 S N 6.836 122.400 115.700 -0.226 0.000 2.558 215 S HA 0.264 4.734 4.470 0.000 0.000 0.238 215 S C -0.956 173.541 174.600 -0.172 0.000 1.183 215 S CA -0.719 57.411 58.200 -0.117 0.000 1.185 215 S CB -0.939 62.213 63.200 -0.081 0.000 1.003 215 S HN 0.596 nan 8.310 nan 0.000 0.478 216 L N -0.106 120.947 121.223 -0.283 0.000 2.354 216 L HA 1.123 5.463 4.340 0.000 0.000 0.264 216 L C -0.677 176.126 176.870 -0.113 0.000 1.008 216 L CA -0.994 53.707 54.840 -0.231 0.000 0.819 216 L CB 1.615 43.493 42.059 -0.302 0.000 1.339 216 L HN 0.102 nan 8.230 nan 0.000 0.420 217 A N 1.713 124.462 122.820 -0.118 0.000 2.566 217 A HA 0.802 5.122 4.320 0.000 0.000 0.297 217 A C -1.648 175.845 177.584 -0.151 0.000 1.059 217 A CA -0.462 51.528 52.037 -0.077 0.000 0.691 217 A CB 1.547 20.537 19.000 -0.017 0.000 1.282 217 A HN 0.818 nan 8.150 nan 0.000 0.401 218 N N 0.098 118.708 118.700 -0.151 0.000 2.446 218 N HA 0.703 5.443 4.740 0.000 0.000 0.272 218 N C -1.594 173.832 175.510 -0.140 0.000 1.127 218 N CA 0.382 53.322 53.050 -0.183 0.000 0.896 218 N CB 2.346 40.669 38.487 -0.274 0.000 1.658 218 N HN 1.552 nan 8.380 nan 0.000 0.483 219 A N 2.849 125.593 122.820 -0.126 0.000 2.509 219 A HA 0.309 4.629 4.320 0.000 0.000 0.282 219 A C 0.647 178.188 177.584 -0.072 0.000 1.054 219 A CA -0.527 51.447 52.037 -0.105 0.000 0.820 219 A CB 0.855 19.774 19.000 -0.135 0.000 1.333 219 A HN 0.724 nan 8.150 nan 0.000 0.409 220 K N 1.049 121.422 120.400 -0.044 0.000 2.059 220 K HA -0.189 4.131 4.320 0.000 0.000 0.212 220 K C 0.453 177.045 176.600 -0.014 0.000 1.050 220 K CA 2.162 58.440 56.287 -0.016 0.000 0.927 220 K CB 0.124 32.625 32.500 0.001 0.000 0.714 220 K HN 0.803 nan 8.250 nan 0.000 0.447 221 E N 0.792 120.982 120.200 -0.016 0.000 2.411 221 E HA 0.007 4.357 4.350 0.000 0.000 0.204 221 E C 0.867 177.451 176.600 -0.028 0.000 1.059 221 E CA -0.221 56.173 56.400 -0.010 0.000 1.112 221 E CB 0.687 30.393 29.700 0.010 0.000 1.168 221 E HN 0.017 nan 8.360 nan 0.000 0.445 222 V N 0.820 120.700 119.914 -0.057 0.000 2.794 222 V HA -0.323 3.797 4.120 0.000 0.000 0.260 222 V C 1.670 177.727 176.094 -0.061 0.000 1.103 222 V CA 1.987 64.230 62.300 -0.095 0.000 1.125 222 V CB -0.137 31.607 31.823 -0.131 0.000 0.702 222 V HN 0.410 nan 8.190 nan 0.000 0.494 223 Q N -0.479 119.303 119.800 -0.029 0.000 2.269 223 Q HA 0.036 4.376 4.340 0.000 0.000 0.201 223 Q C 0.743 176.744 176.000 0.002 0.000 0.946 223 Q CA 0.505 56.302 55.803 -0.010 0.000 0.877 223 Q CB 0.160 28.897 28.738 -0.002 0.000 0.963 223 Q HN 0.595 nan 8.270 nan 0.000 0.472 224 K N 2.160 122.561 120.400 0.002 0.000 2.126 224 K HA 0.063 4.383 4.320 0.000 0.000 0.257 224 K C -0.425 176.186 176.600 0.018 0.000 1.007 224 K CA -0.480 55.815 56.287 0.012 0.000 0.928 224 K CB 0.513 33.022 32.500 0.014 0.000 1.013 224 K HN 0.034 nan 8.250 nan 0.000 0.473 225 D N 0.710 121.125 120.400 0.025 0.000 2.358 225 D HA -0.030 4.610 4.640 0.000 0.000 0.244 225 D C 1.118 177.442 176.300 0.039 0.000 1.163 225 D CA -0.453 53.568 54.000 0.035 0.000 0.945 225 D CB 0.604 41.424 40.800 0.034 0.000 1.152 225 D HN 0.321 nan 8.370 nan 0.000 0.451 226 L N 0.129 121.384 121.223 0.053 0.000 2.034 226 L HA -0.227 4.113 4.340 0.000 0.000 0.217 226 L C 2.314 179.206 176.870 0.037 0.000 1.077 226 L CA 1.444 56.323 54.840 0.066 0.000 0.769 226 L CB -0.351 41.753 42.059 0.075 0.000 0.890 226 L HN 0.576 nan 8.230 nan 0.000 0.435 227 L N -0.488 120.748 121.223 0.022 0.000 2.187 227 L HA -0.264 4.076 4.340 0.000 0.000 0.213 227 L C 1.286 178.156 176.870 0.001 0.000 1.100 227 L CA 1.642 56.484 54.840 0.004 0.000 0.765 227 L CB -0.267 41.795 42.059 0.005 0.000 0.904 227 L HN 0.466 nan 8.230 nan 0.000 0.437 228 N N -1.835 116.872 118.700 0.011 0.000 2.235 228 N HA 0.040 4.780 4.740 0.000 0.000 0.209 228 N C -0.348 175.171 175.510 0.015 0.000 1.122 228 N CA -0.256 52.799 53.050 0.009 0.000 0.845 228 N CB 0.593 39.087 38.487 0.011 0.000 1.004 228 N HN 0.074 nan 8.380 nan 0.000 0.499 229 T N 0.842 115.410 114.554 0.024 0.000 2.817 229 T HA 0.172 4.522 4.350 0.000 0.000 0.293 229 T C 0.661 175.378 174.700 0.029 0.000 0.964 229 T CA -0.608 61.518 62.100 0.043 0.000 1.085 229 T CB 1.160 70.084 68.868 0.094 0.000 0.921 229 T HN 0.144 nan 8.240 nan 0.000 0.502 230 S N 3.155 118.875 115.700 0.034 0.000 2.600 230 S HA 0.226 4.696 4.470 0.000 0.000 0.265 230 S C 1.405 176.029 174.600 0.040 0.000 1.325 230 S CA -0.827 57.386 58.200 0.022 0.000 1.002 230 S CB 0.912 64.126 63.200 0.022 0.000 0.921 230 S HN 0.773 nan 8.310 nan 0.000 0.554 231 R N 0.897 121.406 120.500 0.014 0.000 2.096 231 R HA -0.114 4.226 4.340 0.000 0.000 0.235 231 R C 2.315 178.663 176.300 0.080 0.000 1.127 231 R CA 1.707 57.822 56.100 0.026 0.000 0.968 231 R CB -0.354 29.945 30.300 -0.002 0.000 0.861 231 R HN 0.852 nan 8.270 nan 0.000 0.440 232 K N -0.621 119.811 120.400 0.054 0.000 2.002 232 K HA -0.104 4.216 4.320 0.000 0.000 0.209 232 K C 1.947 178.584 176.600 0.061 0.000 1.048 232 K CA 1.740 58.057 56.287 0.050 0.000 0.930 232 K CB -0.398 32.122 32.500 0.032 0.000 0.714 232 K HN 0.314 nan 8.250 nan 0.000 0.438 233 G N -0.024 108.816 108.800 0.065 0.000 2.418 233 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 233 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 233 G C 1.424 176.373 174.900 0.081 0.000 1.158 233 G CA 0.937 46.070 45.100 0.056 0.000 0.771 233 G HN 0.467 nan 8.290 nan 0.000 0.545 234 Y N 1.118 121.410 120.300 -0.014 0.000 2.128 234 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 234 Y C 2.605 178.499 175.900 -0.010 0.000 1.154 234 Y CA 1.604 59.697 58.100 -0.013 0.000 1.149 234 Y CB -0.183 38.273 38.460 -0.008 0.000 0.976 234 Y HN 0.104 nan 8.280 nan 0.000 0.505 235 L N -0.188 121.139 121.223 0.172 0.000 2.141 235 L HA -0.183 4.157 4.340 0.000 0.000 0.209 235 L C 2.098 178.960 176.870 -0.013 0.000 1.094 235 L CA 1.762 56.642 54.840 0.067 0.000 0.763 235 L CB -0.619 41.494 42.059 0.090 0.000 0.908 235 L HN 0.276 nan 8.230 nan 0.000 0.437 236 D N 0.113 120.509 120.400 -0.007 0.000 2.178 236 D HA -0.168 4.472 4.640 0.000 0.000 0.202 236 D C 2.164 178.426 176.300 -0.063 0.000 0.974 236 D CA 1.159 55.141 54.000 -0.030 0.000 0.841 236 D CB 0.229 41.019 40.800 -0.017 0.000 0.953 236 D HN 0.259 nan 8.370 nan 0.000 0.478 237 A N -0.275 122.489 122.820 -0.092 0.000 1.898 237 A HA -0.037 4.283 4.320 0.000 0.000 0.216 237 A C 1.998 179.504 177.584 -0.129 0.000 1.181 237 A CA 0.838 52.798 52.037 -0.128 0.000 0.620 237 A CB -0.572 18.325 19.000 -0.173 0.000 0.819 237 A HN 0.301 nan 8.150 nan 0.000 0.442 238 L N -0.604 120.521 121.223 -0.164 0.000 2.240 238 L HA -0.012 4.328 4.340 0.000 0.000 0.211 238 L C 2.734 179.598 176.870 -0.009 0.000 1.106 238 L CA 1.836 56.607 54.840 -0.115 0.000 0.793 238 L CB -0.700 41.260 42.059 -0.165 0.000 0.927 238 L HN 0.423 nan 8.230 nan 0.000 0.446 239 S N -0.673 115.021 115.700 -0.009 0.000 2.338 239 S HA -0.181 4.289 4.470 0.000 0.000 0.218 239 S C 2.110 176.747 174.600 0.061 0.000 1.032 239 S CA 1.324 59.548 58.200 0.040 0.000 0.999 239 S CB 0.039 63.231 63.200 -0.012 0.000 0.905 239 S HN 0.219 nan 8.310 nan 0.000 0.439 240 K N 1.122 121.516 120.400 -0.010 0.000 2.057 240 K HA 0.172 4.492 4.320 0.000 0.000 0.206 240 K C 2.291 178.897 176.600 0.011 0.000 1.050 240 K CA 1.599 57.865 56.287 -0.036 0.000 0.935 240 K CB -0.317 32.117 32.500 -0.111 0.000 0.715 240 K HN 0.296 nan 8.250 nan 0.000 0.439 241 S N -0.705 115.001 115.700 0.011 0.000 2.486 241 S HA 0.100 4.570 4.470 0.000 0.000 0.220 241 S C 1.567 176.213 174.600 0.077 0.000 1.011 241 S CA 0.501 58.735 58.200 0.056 0.000 0.921 241 S CB 0.345 63.547 63.200 0.003 0.000 0.785 241 S HN 0.125 nan 8.310 nan 0.000 0.517 242 S N 0.040 115.766 115.700 0.043 0.000 2.877 242 S HA 0.194 4.664 4.470 0.000 0.000 0.230 242 S C 1.446 176.059 174.600 0.020 0.000 0.999 242 S CA -0.189 58.016 58.200 0.008 0.000 0.866 242 S CB -0.642 62.564 63.200 0.010 0.000 0.819 242 S HN 0.479 nan 8.310 nan 0.000 0.607 243 Y N 3.844 124.142 120.300 -0.004 0.000 2.256 243 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 243 Y C 2.571 178.504 175.900 0.055 0.000 1.155 243 Y CA 1.438 59.548 58.100 0.018 0.000 1.203 243 Y CB -0.582 37.890 38.460 0.021 0.000 0.980 243 Y HN 0.386 nan 8.280 nan 0.000 0.530 244 S N -0.328 115.420 115.700 0.080 0.000 2.420 244 S HA -0.255 4.215 4.470 0.000 0.000 0.237 244 S C 1.949 176.599 174.600 0.084 0.000 1.023 244 S CA 1.443 59.719 58.200 0.127 0.000 0.991 244 S CB -1.063 62.286 63.200 0.249 0.000 0.792 244 S HN 0.496 nan 8.310 nan 0.000 0.488 245 L N 1.337 122.510 121.223 -0.083 0.000 2.072 245 L HA 0.223 4.563 4.340 0.000 0.000 0.205 245 L C 2.215 178.976 176.870 -0.182 0.000 1.079 245 L CA 1.395 56.097 54.840 -0.229 0.000 0.752 245 L CB -0.549 41.208 42.059 -0.502 0.000 0.906 245 L HN 0.336 nan 8.230 nan 0.000 0.436 246 I N -1.107 119.283 120.570 -0.300 0.000 2.179 246 I HA -0.289 3.881 4.170 0.000 0.000 0.242 246 I C 2.671 178.593 176.117 -0.324 0.000 1.088 246 I CA 1.536 62.641 61.300 -0.326 0.000 1.357 246 I CB -0.539 37.186 38.000 -0.458 0.000 1.051 246 I HN 0.346 nan 8.210 nan 0.000 0.409 247 S N 0.883 116.307 115.700 -0.459 0.000 2.368 247 S HA -0.137 4.333 4.470 0.000 0.000 0.225 247 S C 2.105 176.781 174.600 0.127 0.000 1.030 247 S CA 1.162 59.277 58.200 -0.141 0.000 0.999 247 S CB -0.283 62.940 63.200 0.038 0.000 0.844 247 S HN 0.313 nan 8.310 nan 0.000 0.459 248 L N 0.718 122.019 121.223 0.129 0.000 2.012 248 L HA -0.194 4.146 4.340 0.000 0.000 0.210 248 L C 2.728 179.700 176.870 0.170 0.000 1.073 248 L CA 1.654 56.600 54.840 0.177 0.000 0.748 248 L CB -0.669 41.424 42.059 0.057 0.000 0.891 248 L HN 0.492 nan 8.230 nan 0.000 0.431 249 C N -0.714 118.615 119.300 0.050 0.000 2.432 249 C HA -0.190 4.271 4.460 0.000 0.000 0.277 249 C C 2.810 177.807 174.990 0.012 0.000 1.249 249 C CA 0.826 59.864 59.018 0.034 0.000 1.725 249 C CB -0.775 26.959 27.740 -0.010 0.000 2.028 249 C HN 0.468 nan 8.230 nan 0.000 0.477 250 K N -0.327 120.035 120.400 -0.064 0.000 2.063 250 K HA -0.196 4.124 4.320 0.000 0.000 0.208 250 K C 1.746 178.224 176.600 -0.204 0.000 1.048 250 K CA 1.940 58.111 56.287 -0.195 0.000 0.928 250 K CB -0.258 32.025 32.500 -0.361 0.000 0.713 250 K HN 0.571 nan 8.250 nan 0.000 0.442 251 Y N -1.058 119.313 120.300 0.117 0.000 2.397 251 Y HA 0.047 4.597 4.550 0.000 0.000 0.292 251 Y C 1.671 177.585 175.900 0.023 0.000 1.115 251 Y CA 0.577 58.730 58.100 0.087 0.000 1.208 251 Y CB -0.018 38.534 38.460 0.154 0.000 1.046 251 Y HN -0.001 nan 8.280 nan 0.000 0.552 252 F N -2.000 118.000 119.950 0.084 0.000 2.615 252 F HA -0.038 4.489 4.527 0.000 0.000 0.297 252 F C 2.224 177.977 175.800 -0.079 0.000 1.124 252 F CA 0.244 58.248 58.000 0.007 0.000 1.451 252 F CB -0.088 38.934 39.000 0.036 0.000 1.103 252 F HN -0.156 nan 8.300 nan 0.000 0.569 253 V N 0.500 120.413 119.914 -0.002 0.000 2.720 253 V HA -0.289 3.831 4.120 0.000 0.000 0.256 253 V C 1.465 177.399 176.094 -0.267 0.000 1.082 253 V CA 2.269 64.434 62.300 -0.224 0.000 1.101 253 V CB -0.602 30.919 31.823 -0.504 0.000 0.693 253 V HN 0.386 nan 8.190 nan 0.000 0.479 254 N N 0.289 118.868 118.700 -0.202 0.000 2.409 254 N HA 0.051 4.791 4.740 0.000 0.000 0.179 254 N C 1.422 176.790 175.510 -0.237 0.000 1.032 254 N CA 1.414 54.342 53.050 -0.204 0.000 0.898 254 N CB -0.069 38.312 38.487 -0.177 0.000 0.971 254 N HN 0.752 nan 8.380 nan 0.000 0.441 255 I N -2.619 117.818 120.570 -0.221 0.000 3.927 255 I HA 0.328 4.498 4.170 0.000 0.000 0.332 255 I C -0.465 175.635 176.117 -0.028 0.000 1.485 255 I CA -0.201 60.988 61.300 -0.186 0.000 1.131 255 I CB 0.162 38.026 38.000 -0.226 0.000 1.092 255 I HN -0.123 nan 8.210 nan 0.000 0.410 256 M N 1.467 121.048 119.600 -0.031 0.000 2.508 256 M HA 0.493 4.973 4.480 0.000 0.000 0.327 256 M C -0.340 175.966 176.300 0.009 0.000 1.160 256 M CA -0.521 54.789 55.300 0.016 0.000 0.980 256 M CB 2.318 34.933 32.600 0.024 0.000 1.693 256 M HN 0.021 nan 8.290 nan 0.000 0.452 257 K N 1.644 122.064 120.400 0.032 0.000 2.107 257 K HA 0.426 4.746 4.320 0.000 0.000 0.251 257 K C -2.496 174.127 176.600 0.038 0.000 1.012 257 K CA -1.563 54.745 56.287 0.035 0.000 0.920 257 K CB -0.015 32.508 32.500 0.038 0.000 1.033 257 K HN 0.249 nan 8.250 nan 0.000 0.478 258 P HA -0.020 nan 4.420 nan 0.000 0.269 258 P C -0.926 176.400 177.300 0.044 0.000 1.209 258 P CA 0.283 63.417 63.100 0.056 0.000 0.776 258 P CB 0.528 32.260 31.700 0.053 0.000 0.876 259 Q N -1.797 118.031 119.800 0.046 0.000 2.493 259 Q HA -0.131 4.209 4.340 0.000 0.000 0.260 259 Q C -0.213 175.806 176.000 0.032 0.000 0.873 259 Q CA 0.372 56.196 55.803 0.035 0.000 1.150 259 Q CB -2.359 26.394 28.738 0.026 0.000 1.393 259 Q HN 0.429 nan 8.270 nan 0.000 0.607 260 S N -0.081 115.641 115.700 0.038 0.000 2.624 260 S HA 0.489 4.959 4.470 0.000 0.000 0.263 260 S C 0.093 174.712 174.600 0.032 0.000 1.287 260 S CA -0.312 57.909 58.200 0.035 0.000 0.990 260 S CB 1.801 65.025 63.200 0.041 0.000 0.950 260 S HN 0.304 nan 8.310 nan 0.000 0.561 261 S N 0.158 115.875 115.700 0.028 0.000 2.542 261 S HA 0.755 5.225 4.470 0.000 0.000 0.293 261 S C -1.180 173.431 174.600 0.018 0.000 1.089 261 S CA -0.724 57.488 58.200 0.020 0.000 0.961 261 S CB 0.316 63.524 63.200 0.012 0.000 1.062 261 S HN 0.529 nan 8.310 nan 0.000 0.483 262 I N 4.480 125.057 120.570 0.012 0.000 2.647 262 I HA 0.623 4.793 4.170 0.000 0.000 0.295 262 I C -0.653 175.460 176.117 -0.006 0.000 1.078 262 I CA -0.926 60.377 61.300 0.004 0.000 1.048 262 I CB 1.990 39.992 38.000 0.005 0.000 1.239 262 I HN 0.697 nan 8.210 nan 0.000 0.421 263 I N 1.526 122.090 120.570 -0.010 0.000 3.095 263 I HA 0.883 5.053 4.170 0.000 0.000 0.310 263 I C -0.554 175.560 176.117 -0.004 0.000 1.196 263 I CA -0.436 60.855 61.300 -0.016 0.000 0.985 263 I CB 2.444 40.431 38.000 -0.022 0.000 1.250 263 I HN 0.634 nan 8.210 nan 0.000 0.446 264 S N 3.030 118.722 115.700 -0.013 0.000 2.671 264 S HA 0.739 5.209 4.470 0.000 0.000 0.277 264 S C -1.416 173.182 174.600 -0.004 0.000 1.165 264 S CA -0.900 57.313 58.200 0.022 0.000 0.822 264 S CB 1.892 65.058 63.200 -0.057 0.000 1.150 264 S HN 0.640 nan 8.310 nan 0.000 0.479 265 L N 1.459 122.698 121.223 0.025 0.000 2.322 265 L HA 0.753 5.093 4.340 0.000 0.000 0.281 265 L C 0.299 177.180 176.870 0.019 0.000 1.014 265 L CA -0.068 54.755 54.840 -0.029 0.000 0.815 265 L CB 1.406 43.423 42.059 -0.070 0.000 1.247 265 L HN 1.075 nan 8.230 nan 0.000 0.421 266 T N 2.042 116.605 114.554 0.015 0.000 2.831 266 T HA 0.637 4.987 4.350 0.000 0.000 0.287 266 T C -1.790 172.998 174.700 0.146 0.000 1.070 266 T CA -0.273 61.872 62.100 0.076 0.000 1.010 266 T CB 1.750 70.643 68.868 0.042 0.000 1.264 266 T HN 0.367 nan 8.240 nan 0.000 0.532 267 Y N 0.244 120.535 120.300 -0.016 0.000 2.492 267 Y HA 0.430 4.980 4.550 0.000 0.000 0.346 267 Y C 0.688 176.559 175.900 -0.048 0.000 0.997 267 Y CA -1.106 56.955 58.100 -0.065 0.000 1.025 267 Y CB 1.549 39.904 38.460 -0.174 0.000 1.263 267 Y HN 0.916 nan 8.280 nan 0.000 0.454 268 H N 3.485 122.123 119.070 -0.720 0.000 2.541 268 H HA -0.024 4.532 4.556 0.000 0.000 0.289 268 H C 1.655 176.628 175.328 -0.591 0.000 1.054 268 H CA 1.583 57.280 56.048 -0.585 0.000 1.250 268 H CB 0.112 29.563 29.762 -0.519 0.000 1.369 268 H HN 0.711 nan 8.280 nan 0.000 0.578 269 A N -0.436 121.883 122.820 -0.836 0.000 2.125 269 A HA -0.155 4.165 4.320 0.000 0.000 0.219 269 A C 2.509 179.956 177.584 -0.227 0.000 1.156 269 A CA 1.385 53.136 52.037 -0.477 0.000 0.671 269 A CB -0.645 18.099 19.000 -0.427 0.000 0.794 269 A HN 0.611 nan 8.150 nan 0.000 0.459 270 S N -1.241 114.338 115.700 -0.201 0.000 2.428 270 S HA -0.115 4.355 4.470 0.000 0.000 0.230 270 S C 1.729 176.233 174.600 -0.161 0.000 1.014 270 S CA 1.107 59.247 58.200 -0.101 0.000 0.957 270 S CB -0.134 63.036 63.200 -0.050 0.000 0.784 270 S HN 0.550 nan 8.310 nan 0.000 0.499 271 Q N 0.496 120.105 119.800 -0.317 0.000 2.394 271 Q HA 0.381 4.721 4.340 0.000 0.000 0.218 271 Q C -0.031 175.758 176.000 -0.353 0.000 0.907 271 Q CA 0.790 56.396 55.803 -0.330 0.000 0.919 271 Q CB 0.236 28.741 28.738 -0.388 0.000 1.051 271 Q HN 0.413 nan 8.270 nan 0.000 0.538 272 K N 0.452 120.561 120.400 -0.485 0.000 2.426 272 K HA 0.342 4.662 4.320 0.000 0.000 0.251 272 K C -0.914 175.563 176.600 -0.206 0.000 0.941 272 K CA -0.806 55.299 56.287 -0.302 0.000 0.808 272 K CB 2.939 35.261 32.500 -0.295 0.000 1.265 272 K HN -0.079 nan 8.250 nan 0.000 0.432 273 V N 2.467 122.320 119.914 -0.102 0.000 2.470 273 V HA 0.273 4.393 4.120 0.000 0.000 0.276 273 V C -0.483 175.597 176.094 -0.024 0.000 1.040 273 V CA -0.348 61.924 62.300 -0.046 0.000 1.008 273 V CB 0.869 32.685 31.823 -0.012 0.000 0.990 273 V HN 0.462 nan 8.190 nan 0.000 0.477 274 V N 7.574 127.491 119.914 0.005 0.000 2.376 274 V HA 0.700 4.820 4.120 0.000 0.000 0.287 274 V C -2.511 173.648 176.094 0.110 0.000 1.015 274 V CA -1.937 60.392 62.300 0.047 0.000 0.834 274 V CB 1.405 33.252 31.823 0.041 0.000 1.001 274 V HN 0.926 nan 8.190 nan 0.000 0.428 275 P HA 0.518 nan 4.420 nan 0.000 0.268 275 P C 0.955 178.327 177.300 0.121 0.000 1.204 275 P CA 1.373 64.529 63.100 0.093 0.000 0.768 275 P CB 1.179 32.917 31.700 0.063 0.000 0.842 276 G N 1.661 110.534 108.800 0.123 0.000 2.259 276 G HA2 -0.280 3.681 3.960 0.000 0.000 0.217 276 G HA3 -0.280 3.681 3.960 0.000 0.000 0.217 276 G C -0.050 174.954 174.900 0.172 0.000 1.001 276 G CA -0.456 44.718 45.100 0.123 0.000 0.627 276 G HN 0.520 nan 8.290 nan 0.000 0.501 277 Y N 3.220 123.563 120.300 0.072 0.000 2.736 277 Y HA 0.551 5.101 4.550 0.000 0.000 0.339 277 Y C 1.137 177.076 175.900 0.065 0.000 1.301 277 Y CA 0.025 58.176 58.100 0.084 0.000 1.676 277 Y CB -0.187 38.365 38.460 0.155 0.000 1.725 277 Y HN 0.371 nan 8.280 nan 0.000 0.466 278 G N 0.130 108.907 108.800 -0.040 0.000 2.736 278 G HA2 0.440 4.400 3.960 0.000 0.000 0.229 278 G HA3 0.440 4.400 3.960 0.000 0.000 0.229 278 G C 0.788 175.627 174.900 -0.102 0.000 1.380 278 G CA -0.451 44.628 45.100 -0.035 0.000 1.040 278 G HN 0.892 nan 8.290 nan 0.000 0.568 279 G N -2.173 106.608 108.800 -0.031 0.000 2.168 279 G HA2 0.227 4.187 3.960 0.000 0.000 0.263 279 G HA3 0.227 4.187 3.960 0.000 0.000 0.263 279 G C 1.467 176.353 174.900 -0.023 0.000 0.977 279 G CA 1.231 46.314 45.100 -0.028 0.000 0.659 279 G HN 2.530 nan 8.290 nan 0.000 0.533 280 G N -1.596 107.203 108.800 -0.001 0.000 2.141 280 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 280 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 280 G C 1.133 175.942 174.900 -0.152 0.000 0.984 280 G CA 1.066 46.136 45.100 -0.049 0.000 0.660 280 G HN 0.611 nan 8.290 nan 0.000 0.525 281 M N 1.379 120.876 119.600 -0.171 0.000 2.200 281 M HA -0.024 4.456 4.480 0.000 0.000 0.265 281 M C 2.828 179.159 176.300 0.053 0.000 1.066 281 M CA 2.217 57.393 55.300 -0.206 0.000 1.127 281 M CB -1.069 31.157 32.600 -0.623 0.000 1.379 281 M HN 0.693 nan 8.290 nan 0.000 0.420 282 S N -0.451 115.352 115.700 0.172 0.000 2.383 282 S HA -0.073 4.398 4.470 0.000 0.000 0.227 282 S C 2.015 176.689 174.600 0.124 0.000 1.026 282 S CA 1.494 59.872 58.200 0.297 0.000 0.981 282 S CB -0.579 62.788 63.200 0.279 0.000 0.818 282 S HN 0.397 nan 8.310 nan 0.000 0.472 283 S N 2.739 118.474 115.700 0.059 0.000 2.368 283 S HA 0.101 4.571 4.470 0.000 0.000 0.225 283 S C 2.343 176.917 174.600 -0.042 0.000 1.030 283 S CA 1.029 59.238 58.200 0.015 0.000 0.999 283 S CB -0.865 62.321 63.200 -0.024 0.000 0.844 283 S HN 0.782 nan 8.310 nan 0.000 0.459 284 A N 1.995 124.763 122.820 -0.087 0.000 1.930 284 A HA -0.083 4.237 4.320 0.000 0.000 0.217 284 A C 2.072 179.655 177.584 -0.001 0.000 1.175 284 A CA 1.171 53.165 52.037 -0.072 0.000 0.627 284 A CB -0.293 18.651 19.000 -0.092 0.000 0.815 284 A HN 0.209 nan 8.150 nan 0.000 0.443 285 K N -0.006 120.427 120.400 0.056 0.000 2.097 285 K HA 0.042 4.362 4.320 0.000 0.000 0.205 285 K C 2.193 178.813 176.600 0.034 0.000 1.050 285 K CA 1.229 57.561 56.287 0.075 0.000 0.938 285 K CB -0.776 31.818 32.500 0.157 0.000 0.718 285 K HN 0.444 nan 8.250 nan 0.000 0.442 286 A N 1.386 124.223 122.820 0.027 0.000 1.930 286 A HA -0.054 4.266 4.320 0.000 0.000 0.217 286 A C 2.383 179.970 177.584 0.006 0.000 1.175 286 A CA 1.926 53.968 52.037 0.009 0.000 0.627 286 A CB -0.474 18.534 19.000 0.013 0.000 0.815 286 A HN 0.280 nan 8.150 nan 0.000 0.443 287 A N -0.352 122.472 122.820 0.006 0.000 1.897 287 A HA 0.013 4.333 4.320 0.000 0.000 0.215 287 A C 2.181 179.762 177.584 -0.005 0.000 1.181 287 A CA 1.355 53.395 52.037 0.006 0.000 0.620 287 A CB -0.614 18.389 19.000 0.004 0.000 0.821 287 A HN 0.645 nan 8.150 nan 0.000 0.443 288 L N -0.455 120.758 121.223 -0.016 0.000 2.083 288 L HA -0.200 4.140 4.340 0.000 0.000 0.209 288 L C 2.309 179.158 176.870 -0.035 0.000 1.083 288 L CA 2.052 56.867 54.840 -0.042 0.000 0.752 288 L CB -0.293 41.736 42.059 -0.050 0.000 0.899 288 L HN 0.494 nan 8.230 nan 0.000 0.433 289 E N -1.051 119.139 120.200 -0.017 0.000 2.107 289 E HA -0.196 4.154 4.350 0.000 0.000 0.191 289 E C 2.241 178.834 176.600 -0.011 0.000 0.982 289 E CA 1.169 57.561 56.400 -0.014 0.000 0.809 289 E CB 0.023 29.718 29.700 -0.009 0.000 0.756 289 E HN 0.459 nan 8.360 nan 0.000 0.459 290 S N 0.651 116.347 115.700 -0.006 0.000 2.357 290 S HA -0.148 4.322 4.470 0.000 0.000 0.221 290 S C 1.449 176.050 174.600 0.003 0.000 1.031 290 S CA 1.258 59.457 58.200 -0.001 0.000 0.982 290 S CB -0.149 63.054 63.200 0.004 0.000 0.853 290 S HN 0.158 nan 8.310 nan 0.000 0.458 291 D N 0.846 121.247 120.400 0.003 0.000 2.178 291 D HA -0.056 4.584 4.640 0.000 0.000 0.201 291 D C 1.975 178.278 176.300 0.006 0.000 0.980 291 D CA 1.279 55.285 54.000 0.010 0.000 0.842 291 D CB -0.913 39.883 40.800 -0.006 0.000 0.948 291 D HN 0.383 nan 8.370 nan 0.000 0.472 292 T N 0.794 115.340 114.554 -0.013 0.000 2.720 292 T HA -0.135 4.215 4.350 0.000 0.000 0.268 292 T C 2.000 176.704 174.700 0.006 0.000 1.037 292 T CA 0.987 63.079 62.100 -0.013 0.000 1.144 292 T CB 0.040 68.894 68.868 -0.024 0.000 0.864 292 T HN 0.184 nan 8.240 nan 0.000 0.444 293 R N 0.198 120.702 120.500 0.006 0.000 2.066 293 R HA -0.017 4.324 4.340 0.000 0.000 0.232 293 R C 2.561 178.875 176.300 0.023 0.000 1.131 293 R CA 1.052 57.157 56.100 0.009 0.000 0.955 293 R CB -0.727 29.571 30.300 -0.005 0.000 0.851 293 R HN 0.236 nan 8.270 nan 0.000 0.432 294 V N 1.753 121.682 119.914 0.024 0.000 2.295 294 V HA -0.237 3.883 4.120 0.000 0.000 0.246 294 V C 2.354 178.501 176.094 0.089 0.000 1.049 294 V CA 1.691 64.014 62.300 0.037 0.000 1.024 294 V CB -0.461 31.404 31.823 0.071 0.000 0.648 294 V HN 0.284 nan 8.190 nan 0.000 0.447 295 L N 0.057 121.345 121.223 0.109 0.000 2.083 295 L HA -0.159 4.181 4.340 0.000 0.000 0.209 295 L C 2.733 179.661 176.870 0.096 0.000 1.083 295 L CA 1.413 56.334 54.840 0.136 0.000 0.752 295 L CB -0.800 41.303 42.059 0.074 0.000 0.899 295 L HN 0.369 nan 8.230 nan 0.000 0.433 296 A N -0.497 122.360 122.820 0.061 0.000 1.908 296 A HA -0.303 4.017 4.320 0.000 0.000 0.218 296 A C 2.182 179.787 177.584 0.036 0.000 1.181 296 A CA 1.830 53.894 52.037 0.045 0.000 0.627 296 A CB -0.869 18.153 19.000 0.037 0.000 0.818 296 A HN 0.489 nan 8.150 nan 0.000 0.445 297 Y N 0.307 120.548 120.300 -0.098 0.000 2.089 297 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 297 Y C 2.591 178.401 175.900 -0.150 0.000 1.139 297 Y CA 2.243 60.241 58.100 -0.170 0.000 1.123 297 Y CB -0.552 37.727 38.460 -0.302 0.000 0.980 297 Y HN 0.483 nan 8.280 nan 0.000 0.493 298 H N 0.040 119.047 119.070 -0.105 0.000 2.321 298 H HA -0.124 4.432 4.556 0.000 0.000 0.300 298 H C 2.448 177.703 175.328 -0.122 0.000 1.087 298 H CA 2.008 57.952 56.048 -0.174 0.000 1.319 298 H CB -0.676 29.096 29.762 0.018 0.000 1.379 298 H HN 0.383 nan 8.280 nan 0.000 0.501 299 L N -0.189 121.113 121.223 0.131 0.000 2.141 299 L HA -0.055 4.285 4.340 0.000 0.000 0.209 299 L C 2.758 179.675 176.870 0.079 0.000 1.094 299 L CA 0.981 55.934 54.840 0.188 0.000 0.763 299 L CB -0.591 41.563 42.059 0.159 0.000 0.908 299 L HN 0.283 nan 8.230 nan 0.000 0.437 300 G N -0.490 108.298 108.800 -0.021 0.000 2.394 300 G HA2 -0.162 3.799 3.960 0.000 0.000 0.215 300 G HA3 -0.162 3.799 3.960 0.000 0.000 0.215 300 G C 1.769 176.602 174.900 -0.111 0.000 1.165 300 G CA 0.076 45.147 45.100 -0.047 0.000 0.784 300 G HN 0.105 nan 8.290 nan 0.000 0.535 301 R N 0.645 121.005 120.500 -0.232 0.000 2.062 301 R HA 0.038 4.378 4.340 0.000 0.000 0.229 301 R C 2.207 178.357 176.300 -0.251 0.000 1.128 301 R CA 1.292 57.232 56.100 -0.267 0.000 0.960 301 R CB -1.012 29.017 30.300 -0.452 0.000 0.855 301 R HN 0.486 nan 8.270 nan 0.000 0.432 302 N N -0.892 117.604 118.700 -0.340 0.000 2.333 302 N HA -0.064 4.676 4.740 0.000 0.000 0.178 302 N C 0.538 175.646 175.510 -0.670 0.000 1.018 302 N CA 0.743 53.450 53.050 -0.572 0.000 0.882 302 N CB 0.157 38.131 38.487 -0.854 0.000 0.984 302 N HN 0.210 nan 8.380 nan 0.000 0.434 303 Y N -0.796 119.483 120.300 -0.035 0.000 2.563 303 Y HA 0.285 4.835 4.550 0.000 0.000 0.250 303 Y C 0.165 176.055 175.900 -0.016 0.000 1.126 303 Y CA -0.682 57.407 58.100 -0.019 0.000 1.231 303 Y CB 0.094 38.549 38.460 -0.009 0.000 1.288 303 Y HN -0.119 nan 8.280 nan 0.000 0.537 304 N N 1.103 119.849 118.700 0.077 0.000 2.754 304 N HA -0.205 4.535 4.740 0.000 0.000 0.248 304 N C -1.032 174.520 175.510 0.069 0.000 1.093 304 N CA 0.413 53.491 53.050 0.047 0.000 0.699 304 N CB -1.283 37.225 38.487 0.035 0.000 1.016 304 N HN 0.425 nan 8.380 nan 0.000 0.552 305 I N 0.406 121.033 120.570 0.096 0.000 2.562 305 I HA 0.388 4.558 4.170 0.000 0.000 0.301 305 I C 0.758 176.907 176.117 0.054 0.000 1.003 305 I CA -0.835 60.512 61.300 0.078 0.000 1.127 305 I CB 1.617 39.674 38.000 0.095 0.000 1.304 305 I HN 0.026 nan 8.210 nan 0.000 0.446 306 R N 5.076 125.599 120.500 0.037 0.000 2.668 306 R HA 0.753 5.093 4.340 0.000 0.000 0.279 306 R C -0.989 175.324 176.300 0.022 0.000 0.976 306 R CA -0.844 55.272 56.100 0.026 0.000 0.978 306 R CB 2.496 32.806 30.300 0.017 0.000 1.133 306 R HN 0.528 nan 8.270 nan 0.000 0.484 307 I N 1.231 121.811 120.570 0.016 0.000 2.644 307 I HA 0.374 4.544 4.170 0.000 0.000 0.291 307 I C -1.583 174.534 176.117 -0.001 0.000 1.180 307 I CA -0.541 60.763 61.300 0.007 0.000 1.040 307 I CB 1.813 39.818 38.000 0.009 0.000 1.255 307 I HN 0.639 nan 8.210 nan 0.000 0.422 308 N N 3.408 122.102 118.700 -0.010 0.000 2.774 308 N HA 0.480 5.221 4.740 0.000 0.000 0.264 308 N C -1.546 173.949 175.510 -0.024 0.000 1.415 308 N CA -0.519 52.523 53.050 -0.015 0.000 0.815 308 N CB 2.441 40.920 38.487 -0.013 0.000 1.514 308 N HN 0.509 nan 8.380 nan 0.000 0.523 309 T N 0.268 114.806 114.554 -0.026 0.000 2.912 309 T HA 0.627 4.977 4.350 0.000 0.000 0.299 309 T C -1.123 173.556 174.700 -0.035 0.000 1.052 309 T CA -0.508 61.573 62.100 -0.032 0.000 0.996 309 T CB 0.619 69.468 68.868 -0.031 0.000 1.070 309 T HN 0.285 nan 8.240 nan 0.000 0.465 310 I N 3.453 123.993 120.570 -0.050 0.000 2.339 310 I HA 0.340 4.511 4.170 0.000 0.000 0.290 310 I C 0.392 176.467 176.117 -0.071 0.000 0.994 310 I CA -0.651 60.608 61.300 -0.068 0.000 1.191 310 I CB 1.822 39.760 38.000 -0.103 0.000 1.343 310 I HN 0.486 nan 8.210 nan 0.000 0.458 311 S N 5.807 121.479 115.700 -0.047 0.000 2.409 311 S HA 0.608 5.078 4.470 0.000 0.000 0.308 311 S C 0.071 174.653 174.600 -0.031 0.000 1.080 311 S CA -0.569 57.621 58.200 -0.016 0.000 1.081 311 S CB 0.144 63.344 63.200 -0.001 0.000 1.009 311 S HN 0.658 nan 8.310 nan 0.000 0.502 312 A N 4.059 126.849 122.820 -0.051 0.000 2.279 312 A HA 0.807 5.127 4.320 0.000 0.000 0.303 312 A C 0.807 178.453 177.584 0.103 0.000 1.108 312 A CA -0.301 51.691 52.037 -0.075 0.000 0.830 312 A CB 0.351 19.098 19.000 -0.421 0.000 1.106 312 A HN 0.869 nan 8.150 nan 0.000 0.493 313 G N -0.174 108.698 108.800 0.120 0.000 2.588 313 G HA2 0.538 4.498 3.960 0.000 0.000 0.281 313 G HA3 0.538 4.498 3.960 0.000 0.000 0.281 313 G C -2.565 172.444 174.900 0.183 0.000 1.236 313 G CA -1.208 43.988 45.100 0.161 0.000 0.969 313 G HN 0.580 nan 8.290 nan 0.000 0.504 314 P HA 0.359 nan 4.420 nan 0.000 0.267 314 P C -0.854 176.480 177.300 0.055 0.000 1.200 314 P CA -0.121 63.011 63.100 0.054 0.000 0.772 314 P CB 0.838 32.560 31.700 0.037 0.000 0.855 315 L N 1.467 122.681 121.223 -0.016 0.000 2.543 315 L HA 0.335 4.675 4.340 0.000 0.000 0.265 315 L C -0.415 176.377 176.870 -0.130 0.000 0.945 315 L CA -0.596 54.172 54.840 -0.120 0.000 0.869 315 L CB 1.887 43.713 42.059 -0.388 0.000 1.294 315 L HN 0.120 nan 8.230 nan 0.000 0.405 316 K N 3.162 123.499 120.400 -0.104 0.000 2.166 316 K HA 0.390 4.710 4.320 0.000 0.000 0.273 316 K C -0.405 176.131 176.600 -0.107 0.000 1.095 316 K CA 0.137 56.374 56.287 -0.084 0.000 0.985 316 K CB 0.029 32.495 32.500 -0.057 0.000 1.172 316 K HN 0.707 nan 8.250 nan 0.000 0.401 317 S N 1.919 117.552 115.700 -0.112 0.000 2.689 317 S HA 0.323 4.793 4.470 0.000 0.000 0.306 317 S C 1.003 175.561 174.600 -0.069 0.000 1.104 317 S CA -1.070 57.062 58.200 -0.112 0.000 0.973 317 S CB 1.757 64.869 63.200 -0.146 0.000 1.121 317 S HN 0.680 nan 8.310 nan 0.000 0.523 318 R N 0.287 120.752 120.500 -0.057 0.000 2.094 318 R HA -0.138 4.202 4.340 0.000 0.000 0.239 318 R C 2.182 178.467 176.300 -0.025 0.000 1.137 318 R CA 1.825 57.907 56.100 -0.030 0.000 0.943 318 R CB -1.112 29.180 30.300 -0.013 0.000 0.850 318 R HN 0.849 nan 8.270 nan 0.000 0.433 319 A N 0.102 122.903 122.820 -0.032 0.000 2.121 319 A HA 0.014 4.334 4.320 0.000 0.000 0.218 319 A C 2.136 179.701 177.584 -0.031 0.000 1.154 319 A CA 1.340 53.357 52.037 -0.034 0.000 0.679 319 A CB -0.384 18.587 19.000 -0.049 0.000 0.795 319 A HN 0.567 nan 8.150 nan 0.000 0.458 320 A N -1.039 121.761 122.820 -0.033 0.000 1.970 320 A HA 0.009 4.330 4.320 0.000 0.000 0.216 320 A C 2.174 179.747 177.584 -0.019 0.000 1.170 320 A CA 1.897 53.917 52.037 -0.029 0.000 0.645 320 A CB -0.831 18.141 19.000 -0.047 0.000 0.816 320 A HN 0.376 nan 8.150 nan 0.000 0.447 321 T N 0.227 114.769 114.554 -0.020 0.000 2.995 321 T HA 0.116 4.466 4.350 0.000 0.000 0.269 321 T C 2.094 176.790 174.700 -0.006 0.000 1.091 321 T CA 0.971 63.065 62.100 -0.011 0.000 1.128 321 T CB -0.240 68.621 68.868 -0.011 0.000 0.891 321 T HN 0.545 nan 8.240 nan 0.000 0.492 322 A N 1.470 124.284 122.820 -0.009 0.000 2.024 322 A HA 0.067 4.387 4.320 0.000 0.000 0.220 322 A C 1.145 178.723 177.584 -0.010 0.000 1.164 322 A CA 0.658 52.690 52.037 -0.009 0.000 0.643 322 A CB -0.747 18.243 19.000 -0.016 0.000 0.806 322 A HN 0.554 nan 8.150 nan 0.000 0.451 323 I N 1.723 122.288 120.570 -0.010 0.000 2.483 323 I HA -0.011 4.159 4.170 0.000 0.000 0.291 323 I C 0.108 176.231 176.117 0.010 0.000 1.112 323 I CA -0.107 61.191 61.300 -0.003 0.000 1.350 323 I CB -0.067 37.945 38.000 0.019 0.000 1.419 323 I HN 0.216 nan 8.210 nan 0.000 0.523 324 N N 7.664 126.368 118.700 0.008 0.000 2.485 324 N HA 0.334 5.074 4.740 0.000 0.000 0.243 324 N C -0.729 174.793 175.510 0.021 0.000 0.987 324 N CA -0.152 52.906 53.050 0.014 0.000 0.940 324 N CB 0.974 39.467 38.487 0.010 0.000 1.122 324 N HN 0.522 nan 8.380 nan 0.000 0.509 325 K N 0.000 120.417 120.400 0.028 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.307 56.287 0.034 0.000 0.838 325 K CB 0.000 32.528 32.500 0.047 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543