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 1nnu_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 0.000 176.603 176.600 0.005 0.000 1.382 97 E CA 0.000 56.402 56.400 0.003 0.000 0.976 97 E CB 0.000 29.704 29.700 0.007 0.000 0.812 98 D N 2.468 122.867 120.400 -0.001 0.000 2.351 98 D HA 0.290 4.930 4.640 0.000 0.000 0.251 98 D C 0.472 176.768 176.300 -0.006 0.000 1.137 98 D CA 0.032 54.034 54.000 0.002 0.000 0.879 98 D CB 1.433 42.232 40.800 -0.001 0.000 1.181 98 D HN 0.216 nan 8.370 nan 0.000 0.448 99 I N 1.636 122.211 120.570 0.009 0.000 2.465 99 I HA 0.199 4.369 4.170 0.000 0.000 0.291 99 I C -0.130 176.008 176.117 0.036 0.000 1.014 99 I CA -0.666 60.636 61.300 0.004 0.000 1.093 99 I CB 1.556 39.568 38.000 0.020 0.000 1.267 99 I HN 0.349 nan 8.210 nan 0.000 0.431 100 C N 7.385 126.700 119.300 0.025 0.000 2.396 100 C HA 0.572 5.032 4.460 0.000 0.000 0.321 100 C C -0.541 174.512 174.990 0.106 0.000 1.233 100 C CA -0.723 58.328 59.018 0.056 0.000 1.440 100 C CB 0.354 28.098 27.740 0.006 0.000 2.110 100 C HN 0.694 nan 8.230 nan 0.000 0.473 101 F N 7.105 127.046 119.950 -0.015 0.000 2.405 101 F HA 0.706 5.233 4.527 0.000 0.000 0.355 101 F C -0.333 175.414 175.800 -0.089 0.000 1.121 101 F CA -0.562 57.417 58.000 -0.035 0.000 1.112 101 F CB 0.567 39.574 39.000 0.011 0.000 1.126 101 F HN 0.516 nan 8.300 nan 0.000 0.481 102 I N 6.861 127.054 120.570 -0.628 0.000 2.354 102 I HA 0.381 4.551 4.170 0.000 0.000 0.286 102 I C -0.316 175.232 176.117 -0.949 0.000 1.007 102 I CA -0.682 60.275 61.300 -0.572 0.000 1.167 102 I CB 1.359 39.234 38.000 -0.208 0.000 1.320 102 I HN 0.719 nan 8.210 nan 0.000 0.458 103 A N 4.926 127.167 122.820 -0.965 0.000 2.260 103 A HA 0.733 5.053 4.320 0.000 0.000 0.308 103 A C 0.620 177.957 177.584 -0.412 0.000 1.254 103 A CA -0.106 51.432 52.037 -0.831 0.000 0.874 103 A CB 0.483 19.009 19.000 -0.790 0.000 1.153 103 A HN 1.068 nan 8.150 nan 0.000 0.527 104 G N 1.818 110.461 108.800 -0.261 0.000 2.932 104 G HA2 -0.010 3.950 3.960 0.000 0.000 0.180 104 G HA3 -0.010 3.950 3.960 0.000 0.000 0.180 104 G C -0.715 174.061 174.900 -0.206 0.000 1.072 104 G CA -0.302 44.680 45.100 -0.196 0.000 0.997 104 G HN 0.792 nan 8.290 nan 0.000 0.541 105 I N 0.236 120.671 120.570 -0.225 0.000 2.569 105 I HA 0.630 4.800 4.170 0.000 0.000 0.290 105 I C 0.956 176.916 176.117 -0.262 0.000 1.088 105 I CA -0.354 60.763 61.300 -0.305 0.000 1.047 105 I CB 2.229 39.869 38.000 -0.601 0.000 1.237 105 I HN 0.300 nan 8.210 nan 0.000 0.421 106 G N 3.661 112.379 108.800 -0.137 0.000 3.581 106 G HA2 0.336 4.296 3.960 0.000 0.000 0.248 106 G HA3 0.336 4.296 3.960 0.000 0.000 0.248 106 G C -0.477 174.531 174.900 0.179 0.000 1.037 106 G CA 0.212 45.321 45.100 0.016 0.000 0.902 106 G HN 0.710 nan 8.290 nan 0.000 0.512 107 D N -2.327 118.104 120.400 0.052 0.000 3.010 107 D HA 0.239 4.879 4.640 0.000 0.000 0.353 107 D C 0.559 176.616 176.300 -0.406 0.000 1.415 107 D CA 0.332 54.285 54.000 -0.079 0.000 0.864 107 D CB -0.099 40.668 40.800 -0.055 0.000 1.445 107 D HN -0.009 nan 8.370 nan 0.000 0.516 108 T N -3.408 110.728 114.554 -0.698 0.000 3.092 108 T HA 0.239 4.589 4.350 0.000 0.000 0.258 108 T C 0.103 174.516 174.700 -0.480 0.000 1.031 108 T CA -0.250 61.202 62.100 -1.079 0.000 0.925 108 T CB -0.477 67.456 68.868 -1.558 0.000 1.036 108 T HN 0.330 nan 8.240 nan 0.000 0.544 109 N N 1.313 119.854 118.700 -0.265 0.000 2.280 109 N HA 0.236 4.976 4.740 0.000 0.000 0.192 109 N C 0.920 176.343 175.510 -0.145 0.000 1.109 109 N CA 0.054 53.004 53.050 -0.167 0.000 0.855 109 N CB 0.797 39.204 38.487 -0.133 0.000 0.974 109 N HN 0.606 nan 8.380 nan 0.000 0.482 110 G N -0.797 107.939 108.800 -0.106 0.000 2.642 110 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 110 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 110 G C 0.025 174.885 174.900 -0.066 0.000 1.345 110 G CA -0.318 44.713 45.100 -0.115 0.000 1.043 110 G HN -0.042 nan 8.290 nan 0.000 0.528 111 Y N 0.441 120.739 120.300 -0.003 0.000 2.337 111 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 111 Y C 2.877 178.766 175.900 -0.017 0.000 1.123 111 Y CA 1.166 59.265 58.100 -0.002 0.000 1.201 111 Y CB -0.398 38.053 38.460 -0.016 0.000 1.011 111 Y HN 0.513 nan 8.280 nan 0.000 0.545 112 G N -0.401 108.462 108.800 0.105 0.000 2.440 112 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 112 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 112 G C 1.664 176.539 174.900 -0.042 0.000 1.154 112 G CA 0.725 45.809 45.100 -0.027 0.000 0.767 112 G HN 0.535 nan 8.290 nan 0.000 0.552 113 W N 1.782 122.985 121.300 -0.162 0.000 2.381 113 W HA -0.028 4.632 4.660 0.000 0.000 0.301 113 W C 2.336 178.833 176.519 -0.038 0.000 1.205 113 W CA 1.309 58.567 57.345 -0.145 0.000 1.285 113 W CB -0.369 28.990 29.460 -0.168 0.000 1.133 113 W HN 0.238 nan 8.180 nan 0.000 0.521 114 G N 0.964 109.854 108.800 0.151 0.000 2.432 114 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 114 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 114 G C 1.535 176.444 174.900 0.016 0.000 1.135 114 G CA 1.102 46.266 45.100 0.107 0.000 0.767 114 G HN 0.277 nan 8.290 nan 0.000 0.550 115 I N 1.057 121.629 120.570 0.003 0.000 2.286 115 I HA -0.077 4.093 4.170 0.000 0.000 0.245 115 I C 3.259 179.324 176.117 -0.087 0.000 1.104 115 I CA 0.825 62.105 61.300 -0.033 0.000 1.397 115 I CB -0.206 37.774 38.000 -0.032 0.000 1.072 115 I HN 0.228 nan 8.210 nan 0.000 0.417 116 A N 0.748 123.477 122.820 -0.152 0.000 1.902 116 A HA -0.248 4.072 4.320 0.000 0.000 0.217 116 A C 2.367 179.813 177.584 -0.230 0.000 1.181 116 A CA 1.732 53.664 52.037 -0.174 0.000 0.623 116 A CB -0.509 18.381 19.000 -0.184 0.000 0.818 116 A HN 0.278 nan 8.150 nan 0.000 0.443 117 K N -0.675 119.534 120.400 -0.319 0.000 2.032 117 K HA -0.172 4.148 4.320 0.000 0.000 0.209 117 K C 1.933 178.474 176.600 -0.100 0.000 1.048 117 K CA 1.559 57.714 56.287 -0.221 0.000 0.927 117 K CB -0.075 32.328 32.500 -0.162 0.000 0.712 117 K HN 0.393 nan 8.250 nan 0.000 0.441 118 E N 0.571 120.729 120.200 -0.070 0.000 2.152 118 E HA -0.130 4.220 4.350 0.000 0.000 0.192 118 E C 2.066 178.641 176.600 -0.041 0.000 0.983 118 E CA 0.698 57.075 56.400 -0.037 0.000 0.818 118 E CB 0.010 29.698 29.700 -0.019 0.000 0.758 118 E HN 0.345 nan 8.360 nan 0.000 0.467 119 L N 1.043 122.232 121.223 -0.056 0.000 2.023 119 L HA -0.149 4.191 4.340 0.000 0.000 0.205 119 L C 2.513 179.352 176.870 -0.052 0.000 1.073 119 L CA 1.490 56.301 54.840 -0.049 0.000 0.745 119 L CB -0.550 41.477 42.059 -0.054 0.000 0.900 119 L HN 0.114 nan 8.230 nan 0.000 0.435 120 S N -0.738 114.920 115.700 -0.071 0.000 2.500 120 S HA -0.227 4.243 4.470 0.000 0.000 0.239 120 S C 1.866 176.441 174.600 -0.042 0.000 0.989 120 S CA 1.001 59.162 58.200 -0.065 0.000 0.951 120 S CB -0.374 62.775 63.200 -0.085 0.000 0.759 120 S HN 0.328 nan 8.310 nan 0.000 0.523 121 K N 1.317 121.696 120.400 -0.036 0.000 2.211 121 K HA 0.054 4.374 4.320 0.000 0.000 0.203 121 K C 1.473 178.063 176.600 -0.016 0.000 1.050 121 K CA 0.692 56.967 56.287 -0.020 0.000 0.945 121 K CB 0.016 32.507 32.500 -0.016 0.000 0.732 121 K HN 0.376 nan 8.250 nan 0.000 0.451 122 R N 0.795 121.282 120.500 -0.021 0.000 2.552 122 R HA 0.148 4.488 4.340 0.000 0.000 0.314 122 R C -0.490 175.799 176.300 -0.018 0.000 1.041 122 R CA -0.101 55.989 56.100 -0.016 0.000 1.076 122 R CB 0.207 30.498 30.300 -0.015 0.000 1.290 122 R HN 0.199 nan 8.270 nan 0.000 0.563 123 N N 0.549 119.235 118.700 -0.023 0.000 2.740 123 N HA -0.131 4.609 4.740 0.000 0.000 0.248 123 N C -0.292 175.200 175.510 -0.031 0.000 1.062 123 N CA 1.213 54.248 53.050 -0.025 0.000 0.704 123 N CB -1.617 36.861 38.487 -0.016 0.000 0.968 123 N HN 0.245 nan 8.380 nan 0.000 0.547 124 V N -2.151 117.739 119.914 -0.039 0.000 2.427 124 V HA 0.583 4.703 4.120 0.000 0.000 0.286 124 V C 0.583 176.638 176.094 -0.065 0.000 1.034 124 V CA -0.959 61.316 62.300 -0.042 0.000 0.893 124 V CB 1.798 33.601 31.823 -0.034 0.000 0.982 124 V HN -0.030 nan 8.190 nan 0.000 0.452 125 K N 5.641 125.997 120.400 -0.073 0.000 2.412 125 K HA 0.481 4.801 4.320 0.000 0.000 0.281 125 K C -0.334 176.185 176.600 -0.135 0.000 1.027 125 K CA -0.034 56.183 56.287 -0.116 0.000 0.989 125 K CB 0.308 32.730 32.500 -0.130 0.000 0.935 125 K HN 0.677 nan 8.250 nan 0.000 0.475 126 I N 4.756 125.207 120.570 -0.199 0.000 2.441 126 I HA 0.380 4.550 4.170 0.000 0.000 0.295 126 I C 0.040 175.958 176.117 -0.330 0.000 0.994 126 I CA -0.666 60.493 61.300 -0.235 0.000 1.144 126 I CB 1.100 38.922 38.000 -0.297 0.000 1.314 126 I HN 0.470 nan 8.210 nan 0.000 0.445 127 I N 5.688 126.154 120.570 -0.172 0.000 2.418 127 I HA 0.341 4.511 4.170 0.000 0.000 0.287 127 I C -0.827 175.324 176.117 0.056 0.000 1.008 127 I CA -0.570 60.687 61.300 -0.073 0.000 1.104 127 I CB 1.657 39.762 38.000 0.175 0.000 1.264 127 I HN 0.187 nan 8.210 nan 0.000 0.438 128 F N 3.190 123.125 119.950 -0.025 0.000 2.385 128 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 128 F C 0.980 176.734 175.800 -0.076 0.000 1.100 128 F CA -1.508 56.397 58.000 -0.159 0.000 1.116 128 F CB 1.476 40.385 39.000 -0.153 0.000 1.166 128 F HN 0.361 nan 8.300 nan 0.000 0.511 129 G N 4.267 112.995 108.800 -0.119 0.000 2.522 129 G HA2 0.576 4.536 3.960 0.000 0.000 0.318 129 G HA3 0.576 4.536 3.960 0.000 0.000 0.318 129 G C -0.913 174.049 174.900 0.104 0.000 1.192 129 G CA -0.411 44.701 45.100 0.019 0.000 0.988 129 G HN 0.338 nan 8.290 nan 0.000 0.480 130 I N 2.174 122.883 120.570 0.232 0.000 2.359 130 I HA 0.251 4.421 4.170 0.000 0.000 0.294 130 I C -0.221 176.085 176.117 0.315 0.000 0.987 130 I CA -1.686 59.730 61.300 0.194 0.000 1.225 130 I CB 1.487 39.609 38.000 0.203 0.000 1.366 130 I HN 0.525 nan 8.210 nan 0.000 0.466 131 W N 9.939 131.281 121.300 0.069 0.000 2.397 131 W HA 0.180 4.840 4.660 -0.000 0.000 0.327 131 W C -1.684 174.808 176.519 -0.045 0.000 1.421 131 W CA -1.388 55.970 57.345 0.021 0.000 1.288 131 W CB 0.224 29.687 29.460 0.005 0.000 1.312 131 W HN 0.439 nan 8.180 nan 0.000 0.559 132 P HA -0.276 nan 4.420 nan 0.000 0.219 132 P C -1.177 175.719 177.300 -0.673 0.000 1.161 132 P CA 3.182 65.877 63.100 -0.675 0.000 0.909 132 P CB -0.832 30.017 31.700 -1.418 0.000 0.793 133 P HA -0.126 nan 4.420 nan 0.000 0.220 133 P C 1.061 178.143 177.300 -0.364 0.000 1.144 133 P CA 1.410 64.067 63.100 -0.739 0.000 0.800 133 P CB -0.332 30.649 31.700 -1.199 0.000 0.772 134 V N -6.397 113.389 119.914 -0.213 0.000 3.253 134 V HA 0.236 4.356 4.120 0.000 0.000 0.320 134 V C 1.586 177.759 176.094 0.131 0.000 1.442 134 V CA -0.363 61.946 62.300 0.016 0.000 1.097 134 V CB -1.183 30.717 31.823 0.129 0.000 1.008 134 V HN -0.058 nan 8.190 nan 0.000 0.463 135 Y N 2.834 123.118 120.300 -0.027 0.000 2.109 135 Y HA -0.106 4.444 4.550 0.000 0.000 0.285 135 Y C 2.100 178.083 175.900 0.139 0.000 1.131 135 Y CA 2.646 60.781 58.100 0.059 0.000 1.121 135 Y CB -0.414 38.035 38.460 -0.018 0.000 0.987 135 Y HN 0.388 nan 8.280 nan 0.000 0.495 136 N N 0.085 118.782 118.700 -0.005 0.000 2.120 136 N HA -0.182 4.558 4.740 0.000 0.000 0.188 136 N C 1.731 177.215 175.510 -0.043 0.000 1.024 136 N CA 1.489 54.491 53.050 -0.080 0.000 0.852 136 N CB -0.416 38.081 38.487 0.016 0.000 1.003 136 N HN 0.467 nan 8.380 nan 0.000 0.424 137 I N -0.119 120.461 120.570 0.016 0.000 2.361 137 I HA -0.158 4.012 4.170 0.000 0.000 0.251 137 I C 1.627 177.789 176.117 0.074 0.000 1.133 137 I CA 1.113 62.431 61.300 0.031 0.000 1.413 137 I CB -0.324 37.704 38.000 0.048 0.000 1.073 137 I HN 0.098 nan 8.210 nan 0.000 0.424 138 F N 0.293 120.243 119.950 -0.000 0.000 2.128 138 F HA -0.169 4.358 4.527 0.000 0.000 0.295 138 F C 2.269 178.127 175.800 0.097 0.000 1.100 138 F CA 1.565 59.633 58.000 0.115 0.000 1.260 138 F CB -0.220 38.849 39.000 0.115 0.000 1.009 138 F HN -0.016 nan 8.300 nan 0.000 0.476 139 M N 0.522 120.175 119.600 0.090 0.000 2.159 139 M HA -0.206 4.274 4.480 0.000 0.000 0.263 139 M C 2.192 178.487 176.300 -0.008 0.000 1.063 139 M CA 1.506 56.821 55.300 0.025 0.000 1.110 139 M CB -1.338 31.160 32.600 -0.170 0.000 1.374 139 M HN 0.193 nan 8.290 nan 0.000 0.411 140 K N 0.324 120.681 120.400 -0.073 0.000 2.002 140 K HA -0.156 4.164 4.320 0.000 0.000 0.209 140 K C 1.676 178.148 176.600 -0.213 0.000 1.048 140 K CA 1.330 57.554 56.287 -0.106 0.000 0.930 140 K CB 0.021 32.469 32.500 -0.086 0.000 0.714 140 K HN 0.276 nan 8.250 nan 0.000 0.438 141 N N -0.001 118.510 118.700 -0.316 0.000 2.223 141 N HA -0.191 4.549 4.740 0.000 0.000 0.185 141 N C 1.617 176.567 175.510 -0.933 0.000 1.016 141 N CA 1.020 53.701 53.050 -0.614 0.000 0.863 141 N CB -0.324 37.746 38.487 -0.694 0.000 0.983 141 N HN 0.327 nan 8.380 nan 0.000 0.429 142 Y N 1.845 121.659 120.300 -0.811 0.000 2.184 142 Y HA -0.068 4.482 4.550 0.000 0.000 0.290 142 Y C 2.427 178.157 175.900 -0.282 0.000 1.129 142 Y CA 1.506 59.284 58.100 -0.536 0.000 1.144 142 Y CB -0.179 38.190 38.460 -0.151 0.000 0.995 142 Y HN -0.129 nan 8.280 nan 0.000 0.513 143 K N 0.090 120.339 120.400 -0.251 0.000 2.147 143 K HA -0.151 4.169 4.320 0.000 0.000 0.205 143 K C 0.952 177.385 176.600 -0.279 0.000 1.049 143 K CA 1.538 57.676 56.287 -0.247 0.000 0.936 143 K CB -0.158 32.299 32.500 -0.071 0.000 0.722 143 K HN 0.331 nan 8.250 nan 0.000 0.446 144 N N 0.147 118.676 118.700 -0.285 0.000 2.434 144 N HA 0.021 4.761 4.740 0.000 0.000 0.196 144 N C 0.485 175.831 175.510 -0.273 0.000 1.183 144 N CA 0.968 53.873 53.050 -0.242 0.000 0.849 144 N CB 0.763 39.122 38.487 -0.213 0.000 0.992 144 N HN 0.432 nan 8.380 nan 0.000 0.460 145 G N 1.324 109.911 108.800 -0.355 0.000 2.179 145 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 145 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 145 G C 1.134 175.861 174.900 -0.289 0.000 1.010 145 G CA 0.284 45.202 45.100 -0.303 0.000 0.736 145 G HN 0.212 nan 8.290 nan 0.000 0.513 146 K N -0.660 119.468 120.400 -0.454 0.000 2.362 146 K HA 0.103 4.423 4.320 0.000 0.000 0.200 146 K C 1.506 177.950 176.600 -0.259 0.000 1.046 146 K CA 0.858 56.894 56.287 -0.418 0.000 0.952 146 K CB -0.246 31.911 32.500 -0.571 0.000 0.753 146 K HN 0.527 nan 8.250 nan 0.000 0.466 147 F N 0.766 120.631 119.950 -0.142 0.000 2.678 147 F HA 0.142 4.669 4.527 0.000 0.000 0.305 147 F C 1.351 177.161 175.800 0.016 0.000 1.090 147 F CA -0.947 56.990 58.000 -0.105 0.000 1.272 147 F CB -0.230 38.722 39.000 -0.079 0.000 1.060 147 F HN -0.110 nan 8.300 nan 0.000 0.576 148 D N 0.908 121.374 120.400 0.109 0.000 2.160 148 D HA -0.239 4.401 4.640 0.000 0.000 0.189 148 D C 1.813 178.188 176.300 0.125 0.000 1.003 148 D CA 1.624 55.678 54.000 0.090 0.000 0.846 148 D CB -0.301 40.499 40.800 0.000 0.000 0.949 148 D HN 0.197 nan 8.370 nan 0.000 0.446 149 N N 0.883 119.640 118.700 0.093 0.000 2.120 149 N HA -0.119 4.621 4.740 0.000 0.000 0.188 149 N C 1.201 176.799 175.510 0.147 0.000 1.024 149 N CA 0.802 53.908 53.050 0.093 0.000 0.852 149 N CB -0.310 38.211 38.487 0.056 0.000 1.003 149 N HN 0.251 nan 8.380 nan 0.000 0.424 150 D N 0.489 120.997 120.400 0.181 0.000 2.351 150 D HA -0.065 4.575 4.640 0.000 0.000 0.216 150 D C 1.407 178.001 176.300 0.490 0.000 0.968 150 D CA 0.597 54.758 54.000 0.269 0.000 0.899 150 D CB 0.024 40.871 40.800 0.078 0.000 0.907 150 D HN 0.387 nan 8.370 nan 0.000 0.514 151 M N -0.090 119.755 119.600 0.408 0.000 2.428 151 M HA 0.152 4.632 4.480 0.000 0.000 0.239 151 M C 0.483 176.903 176.300 0.199 0.000 1.121 151 M CA 0.019 55.540 55.300 0.368 0.000 1.019 151 M CB 0.948 33.773 32.600 0.376 0.000 1.485 151 M HN -0.199 nan 8.290 nan 0.000 0.484 152 I N 2.063 122.732 120.570 0.164 0.000 2.421 152 I HA 0.103 4.273 4.170 0.000 0.000 0.291 152 I C -0.078 176.092 176.117 0.088 0.000 1.089 152 I CA -0.151 61.212 61.300 0.104 0.000 1.354 152 I CB 0.300 38.351 38.000 0.084 0.000 1.413 152 I HN 0.094 nan 8.210 nan 0.000 0.513 153 I N 6.941 127.548 120.570 0.062 0.000 2.436 153 I HA -0.012 4.158 4.170 0.000 0.000 0.289 153 I C 1.196 177.335 176.117 0.036 0.000 1.083 153 I CA -0.146 61.179 61.300 0.042 0.000 1.372 153 I CB 0.495 38.508 38.000 0.020 0.000 1.408 153 I HN 0.605 nan 8.210 nan 0.000 0.516 154 D N 4.872 125.295 120.400 0.037 0.000 3.866 154 D HA -0.293 4.347 4.640 0.000 0.000 0.210 154 D C 1.231 177.546 176.300 0.025 0.000 1.279 154 D CA 1.928 55.947 54.000 0.031 0.000 0.868 154 D CB -0.171 40.645 40.800 0.027 0.000 0.938 154 D HN 0.516 nan 8.370 nan 0.000 0.571 155 K N 0.975 121.386 120.400 0.020 0.000 2.914 155 K HA -0.086 4.234 4.320 0.000 0.000 0.246 155 K C 0.406 177.016 176.600 0.017 0.000 0.949 155 K CA 0.595 56.891 56.287 0.016 0.000 1.136 155 K CB -0.205 32.301 32.500 0.011 0.000 0.976 155 K HN 0.260 nan 8.250 nan 0.000 0.473 156 D N 0.466 120.879 120.400 0.022 0.000 2.978 156 D HA -0.208 4.432 4.640 0.000 0.000 0.205 156 D C -0.649 175.665 176.300 0.024 0.000 1.093 156 D CA 1.325 55.339 54.000 0.023 0.000 1.006 156 D CB -0.496 40.314 40.800 0.018 0.000 1.116 156 D HN 0.327 nan 8.370 nan 0.000 0.419 157 K N 0.157 120.571 120.400 0.023 0.000 2.120 157 K HA 0.328 4.648 4.320 0.000 0.000 0.245 157 K C 0.344 176.963 176.600 0.032 0.000 1.024 157 K CA -0.350 55.950 56.287 0.021 0.000 0.906 157 K CB 0.684 33.192 32.500 0.013 0.000 1.051 157 K HN -0.049 nan 8.250 nan 0.000 0.491 158 K N 1.533 121.952 120.400 0.032 0.000 2.292 158 K HA 0.218 4.538 4.320 0.000 0.000 0.257 158 K C -0.715 175.908 176.600 0.038 0.000 0.940 158 K CA -0.403 55.914 56.287 0.049 0.000 0.811 158 K CB 1.284 33.815 32.500 0.050 0.000 1.120 158 K HN 0.542 nan 8.250 nan 0.000 0.428 159 M N 3.888 123.519 119.600 0.053 0.000 2.268 159 M HA 0.139 4.619 4.480 0.000 0.000 0.349 159 M C -0.868 175.438 176.300 0.010 0.000 1.485 159 M CA 0.352 55.658 55.300 0.010 0.000 1.094 159 M CB 0.133 32.732 32.600 -0.001 0.000 1.843 159 M HN 0.550 nan 8.290 nan 0.000 0.460 160 N N 6.011 124.688 118.700 -0.039 0.000 2.527 160 N HA 0.367 5.107 4.740 0.000 0.000 0.236 160 N C -1.213 174.216 175.510 -0.134 0.000 0.999 160 N CA -0.154 52.865 53.050 -0.051 0.000 0.935 160 N CB 0.543 39.002 38.487 -0.045 0.000 1.132 160 N HN 0.573 nan 8.380 nan 0.000 0.511 161 I N 3.277 123.757 120.570 -0.149 0.000 2.308 161 I HA 0.061 4.231 4.170 0.000 0.000 0.293 161 I C 1.538 177.506 176.117 -0.248 0.000 1.078 161 I CA -0.290 60.814 61.300 -0.326 0.000 1.292 161 I CB 0.945 38.713 38.000 -0.386 0.000 1.423 161 I HN 0.473 nan 8.210 nan 0.000 0.493 162 L N 4.267 125.314 121.223 -0.294 0.000 2.012 162 L HA -0.097 4.243 4.340 0.000 0.000 0.210 162 L C 0.501 177.225 176.870 -0.243 0.000 1.073 162 L CA 1.926 56.586 54.840 -0.300 0.000 0.748 162 L CB 0.140 41.921 42.059 -0.463 0.000 0.891 162 L HN 0.733 nan 8.230 nan 0.000 0.431 163 D N -2.186 118.076 120.400 -0.230 0.000 2.653 163 D HA 0.368 5.008 4.640 0.000 0.000 0.258 163 D C -1.316 174.967 176.300 -0.028 0.000 1.252 163 D CA -0.418 53.550 54.000 -0.055 0.000 0.777 163 D CB 1.575 42.427 40.800 0.087 0.000 1.339 163 D HN -0.084 nan 8.370 nan 0.000 0.422 164 M N 2.100 121.767 119.600 0.112 0.000 2.165 164 M HA 0.450 4.930 4.480 0.000 0.000 0.283 164 M C -1.074 175.430 176.300 0.341 0.000 0.978 164 M CA -0.557 54.882 55.300 0.230 0.000 0.948 164 M CB 2.032 34.782 32.600 0.250 0.000 1.599 164 M HN 0.108 nan 8.290 nan 0.000 0.450 165 L N 4.479 125.893 121.223 0.317 0.000 2.362 165 L HA 0.711 5.051 4.340 0.000 0.000 0.271 165 L C -2.264 174.684 176.870 0.130 0.000 1.002 165 L CA -2.047 52.922 54.840 0.216 0.000 0.818 165 L CB 2.064 44.266 42.059 0.238 0.000 1.298 165 L HN 0.361 nan 8.230 nan 0.000 0.420 166 P HA 0.130 nan 4.420 nan 0.000 0.271 166 P C -1.216 176.241 177.300 0.261 0.000 1.216 166 P CA 0.116 63.093 63.100 -0.206 0.000 0.776 166 P CB 0.801 32.200 31.700 -0.501 0.000 0.881 167 F N 2.171 122.217 119.950 0.160 0.000 2.623 167 F HA 0.342 4.869 4.527 -0.000 0.000 0.323 167 F C -1.857 174.148 175.800 0.342 0.000 1.158 167 F CA -0.682 57.499 58.000 0.303 0.000 1.030 167 F CB 1.830 41.042 39.000 0.354 0.000 1.280 167 F HN 0.114 nan 8.300 nan 0.000 0.474 168 D N 4.772 125.024 120.400 -0.247 0.000 2.462 168 D HA 0.428 5.068 4.640 0.000 0.000 0.245 168 D C 0.477 176.470 176.300 -0.511 0.000 1.122 168 D CA 0.042 53.979 54.000 -0.105 0.000 0.864 168 D CB 2.172 43.223 40.800 0.418 0.000 1.098 168 D HN 0.767 nan 8.370 nan 0.000 0.541 169 A N 2.563 125.029 122.820 -0.589 0.000 2.225 169 A HA -0.111 4.209 4.320 0.000 0.000 0.215 169 A C 1.767 179.241 177.584 -0.183 0.000 1.164 169 A CA 1.373 53.192 52.037 -0.363 0.000 0.710 169 A CB -0.207 18.727 19.000 -0.109 0.000 0.780 169 A HN 0.496 nan 8.150 nan 0.000 0.473 170 S N -1.556 113.954 115.700 -0.316 0.000 2.593 170 S HA 0.310 4.780 4.470 0.000 0.000 0.217 170 S C -0.151 174.174 174.600 -0.458 0.000 0.966 170 S CA -0.333 57.628 58.200 -0.398 0.000 0.914 170 S CB -0.345 62.516 63.200 -0.565 0.000 0.776 170 S HN 0.184 nan 8.310 nan 0.000 0.523 171 F N 2.193 122.180 119.950 0.062 0.000 2.445 171 F HA 0.499 5.026 4.527 -0.000 0.000 0.348 171 F C 0.660 176.495 175.800 0.057 0.000 1.125 171 F CA -1.948 56.093 58.000 0.068 0.000 0.983 171 F CB 1.416 40.469 39.000 0.089 0.000 1.198 171 F HN -0.063 nan 8.300 nan 0.000 0.436 172 D N 0.687 121.250 120.400 0.271 0.000 2.123 172 D HA -0.038 4.602 4.640 0.000 0.000 0.200 172 D C 1.068 177.366 176.300 -0.004 0.000 0.976 172 D CA 1.517 55.644 54.000 0.212 0.000 0.831 172 D CB 0.339 41.360 40.800 0.369 0.000 0.974 172 D HN 0.572 nan 8.370 nan 0.000 0.469 173 T N -3.990 110.588 114.554 0.039 0.000 2.812 173 T HA 0.615 4.965 4.350 0.000 0.000 0.294 173 T C 1.028 175.688 174.700 -0.066 0.000 1.159 173 T CA -0.221 61.840 62.100 -0.064 0.000 1.008 173 T CB 1.885 70.735 68.868 -0.031 0.000 1.289 173 T HN -0.110 nan 8.240 nan 0.000 0.514 174 A N 1.690 124.440 122.820 -0.117 0.000 1.873 174 A HA -0.138 4.182 4.320 0.000 0.000 0.218 174 A C 1.914 179.421 177.584 -0.128 0.000 1.193 174 A CA 1.987 53.931 52.037 -0.157 0.000 0.629 174 A CB -1.327 17.590 19.000 -0.139 0.000 0.826 174 A HN 0.959 nan 8.150 nan 0.000 0.447 175 N N -0.452 118.205 118.700 -0.071 0.000 2.551 175 N HA -0.060 4.680 4.740 0.000 0.000 0.199 175 N C -0.296 175.197 175.510 -0.029 0.000 1.277 175 N CA 0.884 53.904 53.050 -0.050 0.000 0.870 175 N CB -0.103 38.369 38.487 -0.023 0.000 1.028 175 N HN 0.435 nan 8.380 nan 0.000 0.452 176 D N 0.555 120.937 120.400 -0.030 0.000 2.417 176 D HA 0.217 4.857 4.640 0.000 0.000 0.207 176 D C 0.475 176.752 176.300 -0.039 0.000 1.075 176 D CA -0.143 53.884 54.000 0.045 0.000 0.851 176 D CB 0.966 41.870 40.800 0.172 0.000 0.976 176 D HN 0.320 nan 8.370 nan 0.000 0.505 177 I N 4.034 124.446 120.570 -0.264 0.000 2.421 177 I HA -0.019 4.151 4.170 0.000 0.000 0.291 177 I C 0.664 176.640 176.117 -0.235 0.000 1.089 177 I CA -0.294 60.701 61.300 -0.508 0.000 1.354 177 I CB 0.383 38.070 38.000 -0.522 0.000 1.413 177 I HN -0.101 nan 8.210 nan 0.000 0.513 178 D N 5.802 126.114 120.400 -0.147 0.000 2.339 178 D HA 0.033 4.673 4.640 0.000 0.000 0.245 178 D C 0.537 176.791 176.300 -0.076 0.000 1.115 178 D CA -0.462 53.504 54.000 -0.057 0.000 0.917 178 D CB 1.246 42.055 40.800 0.016 0.000 1.192 178 D HN 0.526 nan 8.370 nan 0.000 0.428 179 E N 0.354 120.526 120.200 -0.047 0.000 2.171 179 E HA -0.267 4.083 4.350 0.000 0.000 0.197 179 E C 1.659 178.237 176.600 -0.037 0.000 0.997 179 E CA 1.224 57.600 56.400 -0.040 0.000 0.810 179 E CB 0.011 29.698 29.700 -0.023 0.000 0.738 179 E HN 0.689 nan 8.360 nan 0.000 0.467 180 E N 0.432 120.614 120.200 -0.030 0.000 2.077 180 E HA -0.182 4.168 4.350 0.000 0.000 0.193 180 E C 2.182 178.749 176.600 -0.054 0.000 0.989 180 E CA 1.894 58.279 56.400 -0.025 0.000 0.800 180 E CB 0.062 29.758 29.700 -0.007 0.000 0.746 180 E HN 0.336 nan 8.360 nan 0.000 0.452 181 T N -1.399 113.093 114.554 -0.104 0.000 2.978 181 T HA -0.042 4.308 4.350 0.000 0.000 0.262 181 T C 1.889 176.469 174.700 -0.199 0.000 1.063 181 T CA 0.989 62.941 62.100 -0.247 0.000 1.140 181 T CB -0.175 68.474 68.868 -0.366 0.000 0.886 181 T HN 0.050 nan 8.240 nan 0.000 0.470 182 K N 1.204 121.527 120.400 -0.129 0.000 2.211 182 K HA -0.078 4.242 4.320 0.000 0.000 0.204 182 K C 1.368 177.968 176.600 -0.001 0.000 1.047 182 K CA 1.357 57.611 56.287 -0.056 0.000 0.935 182 K CB -0.067 32.393 32.500 -0.067 0.000 0.728 182 K HN 0.343 nan 8.250 nan 0.000 0.452 183 N N 0.442 119.138 118.700 -0.008 0.000 2.250 183 N HA -0.068 4.672 4.740 0.000 0.000 0.190 183 N C -0.099 175.431 175.510 0.033 0.000 1.116 183 N CA -0.016 53.042 53.050 0.014 0.000 0.881 183 N CB -0.205 38.285 38.487 0.005 0.000 1.006 183 N HN 0.150 nan 8.380 nan 0.000 0.491 184 N N 2.320 121.041 118.700 0.035 0.000 2.356 184 N HA -0.100 4.640 4.740 0.000 0.000 0.252 184 N C 1.190 176.759 175.510 0.099 0.000 1.241 184 N CA 0.279 53.371 53.050 0.071 0.000 0.861 184 N CB 0.853 39.401 38.487 0.101 0.000 1.075 184 N HN 0.014 nan 8.380 nan 0.000 0.461 185 K N 2.550 122.988 120.400 0.064 0.000 2.113 185 K HA -0.199 4.121 4.320 0.000 0.000 0.208 185 K C 1.140 177.761 176.600 0.034 0.000 1.047 185 K CA 1.216 57.529 56.287 0.043 0.000 0.928 185 K CB 0.098 32.612 32.500 0.023 0.000 0.716 185 K HN 0.513 nan 8.250 nan 0.000 0.446 186 R N -0.463 120.054 120.500 0.028 0.000 2.115 186 R HA -0.112 4.228 4.340 0.000 0.000 0.226 186 R C 1.751 177.939 176.300 -0.187 0.000 1.100 186 R CA 1.298 57.340 56.100 -0.097 0.000 0.980 186 R CB -0.712 29.463 30.300 -0.208 0.000 0.875 186 R HN 0.388 nan 8.270 nan 0.000 0.445 187 Y N 0.452 120.682 120.300 -0.116 0.000 2.462 187 Y HA 0.214 4.764 4.550 -0.000 0.000 0.261 187 Y C 1.782 177.679 175.900 -0.005 0.000 1.146 187 Y CA -0.569 57.448 58.100 -0.139 0.000 1.283 187 Y CB -0.353 38.002 38.460 -0.175 0.000 1.090 187 Y HN 0.136 nan 8.280 nan 0.000 0.526 188 N N 0.867 119.649 118.700 0.137 0.000 2.013 188 N HA -0.187 4.553 4.740 0.000 0.000 0.195 188 N C 1.602 177.168 175.510 0.093 0.000 1.051 188 N CA 1.796 54.909 53.050 0.104 0.000 0.851 188 N CB -0.203 38.324 38.487 0.068 0.000 1.044 188 N HN 0.328 nan 8.380 nan 0.000 0.422 189 M N 0.682 120.323 119.600 0.069 0.000 2.747 189 M HA 0.202 4.682 4.480 0.000 0.000 0.221 189 M C -0.757 175.592 176.300 0.080 0.000 1.107 189 M CA 0.792 56.133 55.300 0.069 0.000 1.031 189 M CB -0.247 32.390 32.600 0.062 0.000 1.727 189 M HN 0.001 nan 8.290 nan 0.000 0.517 190 L N 1.591 122.878 121.223 0.105 0.000 2.370 190 L HA 0.613 4.953 4.340 0.000 0.000 0.266 190 L C -0.568 176.459 176.870 0.262 0.000 1.002 190 L CA -0.848 54.073 54.840 0.135 0.000 0.818 190 L CB 2.308 44.391 42.059 0.040 0.000 1.325 190 L HN 0.356 nan 8.230 nan 0.000 0.418 191 Q N 0.724 120.640 119.800 0.193 0.000 2.565 191 Q HA 0.453 4.793 4.340 0.000 0.000 0.294 191 Q C -0.936 175.039 176.000 -0.042 0.000 1.005 191 Q CA -1.015 54.811 55.803 0.038 0.000 0.771 191 Q CB 1.819 30.551 28.738 -0.009 0.000 1.486 191 Q HN 0.550 nan 8.270 nan 0.000 0.422 192 N N -0.081 118.480 118.700 -0.232 0.000 2.738 192 N HA -0.207 4.533 4.740 0.000 0.000 0.249 192 N C -0.899 174.575 175.510 -0.060 0.000 1.047 192 N CA 1.446 54.398 53.050 -0.164 0.000 0.707 192 N CB -1.493 36.958 38.487 -0.061 0.000 0.937 192 N HN 0.787 nan 8.380 nan 0.000 0.545 193 Y N -2.077 118.258 120.300 0.058 0.000 2.681 193 Y HA 0.345 4.895 4.550 0.000 0.000 0.267 193 Y C 0.993 176.977 175.900 0.141 0.000 1.166 193 Y CA -0.390 57.783 58.100 0.122 0.000 1.209 193 Y CB -0.103 38.421 38.460 0.106 0.000 1.161 193 Y HN 0.073 nan 8.280 nan 0.000 0.534 194 T N -2.751 111.836 114.554 0.056 0.000 2.934 194 T HA 0.363 4.713 4.350 0.000 0.000 0.283 194 T C 1.167 175.946 174.700 0.132 0.000 1.005 194 T CA -0.658 61.503 62.100 0.102 0.000 1.041 194 T CB 1.446 70.298 68.868 -0.027 0.000 1.042 194 T HN 0.330 nan 8.240 nan 0.000 0.505 195 I N 0.517 121.172 120.570 0.141 0.000 2.145 195 I HA -0.217 3.953 4.170 0.000 0.000 0.244 195 I C 2.811 178.974 176.117 0.076 0.000 1.075 195 I CA 2.083 63.578 61.300 0.324 0.000 1.332 195 I CB -0.378 37.817 38.000 0.325 0.000 1.033 195 I HN 0.902 nan 8.210 nan 0.000 0.410 196 E N 0.944 120.933 120.200 -0.352 0.000 2.072 196 E HA -0.238 4.112 4.350 0.000 0.000 0.191 196 E C 1.692 178.153 176.600 -0.232 0.000 0.985 196 E CA 1.425 57.511 56.400 -0.525 0.000 0.801 196 E CB 0.083 29.331 29.700 -0.753 0.000 0.750 196 E HN 0.415 nan 8.360 nan 0.000 0.452 197 D N 0.429 120.740 120.400 -0.149 0.000 2.097 197 D HA -0.163 4.477 4.640 0.000 0.000 0.195 197 D C 2.152 178.415 176.300 -0.062 0.000 0.989 197 D CA 1.689 55.627 54.000 -0.103 0.000 0.827 197 D CB -0.331 40.404 40.800 -0.107 0.000 0.966 197 D HN 0.312 nan 8.370 nan 0.000 0.456 198 V N -0.177 119.755 119.914 0.030 0.000 2.626 198 V HA -0.056 4.064 4.120 0.000 0.000 0.252 198 V C 2.201 178.183 176.094 -0.186 0.000 1.067 198 V CA 1.759 64.076 62.300 0.028 0.000 1.081 198 V CB -0.670 31.292 31.823 0.231 0.000 0.686 198 V HN 0.103 nan 8.190 nan 0.000 0.468 199 A N 1.125 123.751 122.820 -0.325 0.000 1.877 199 A HA -0.221 4.099 4.320 0.000 0.000 0.216 199 A C 2.069 179.412 177.584 -0.401 0.000 1.186 199 A CA 2.299 53.875 52.037 -0.769 0.000 0.620 199 A CB -1.100 17.436 19.000 -0.774 0.000 0.822 199 A HN 0.724 nan 8.150 nan 0.000 0.443 200 N N -0.270 118.292 118.700 -0.231 0.000 2.142 200 N HA -0.085 4.655 4.740 0.000 0.000 0.186 200 N C 1.744 177.207 175.510 -0.079 0.000 1.023 200 N CA 0.882 53.862 53.050 -0.117 0.000 0.852 200 N CB -0.149 38.281 38.487 -0.095 0.000 0.998 200 N HN 0.309 nan 8.380 nan 0.000 0.424 201 L N 1.753 122.920 121.223 -0.093 0.000 2.012 201 L HA -0.150 4.190 4.340 0.000 0.000 0.210 201 L C 1.940 178.764 176.870 -0.077 0.000 1.073 201 L CA 1.690 56.488 54.840 -0.071 0.000 0.748 201 L CB -0.767 41.272 42.059 -0.034 0.000 0.891 201 L HN 0.258 nan 8.230 nan 0.000 0.431 202 I N -1.132 119.394 120.570 -0.074 0.000 2.252 202 I HA -0.342 3.828 4.170 0.000 0.000 0.245 202 I C 2.518 178.637 176.117 0.002 0.000 1.102 202 I CA 1.265 62.568 61.300 0.006 0.000 1.385 202 I CB -0.444 37.519 38.000 -0.062 0.000 1.064 202 I HN 0.371 nan 8.210 nan 0.000 0.414 203 H N 0.913 119.895 119.070 -0.146 0.000 2.352 203 H HA -0.232 4.324 4.556 -0.000 0.000 0.299 203 H C 2.259 177.516 175.328 -0.118 0.000 1.097 203 H CA 2.055 58.031 56.048 -0.121 0.000 1.311 203 H CB -0.058 29.617 29.762 -0.144 0.000 1.377 203 H HN 0.278 nan 8.280 nan 0.000 0.504 204 Q N 0.034 119.745 119.800 -0.149 0.000 2.084 204 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 204 Q C 1.826 177.652 176.000 -0.290 0.000 0.978 204 Q CA 1.634 57.309 55.803 -0.212 0.000 0.844 204 Q CB 0.132 28.791 28.738 -0.133 0.000 0.898 204 Q HN 0.469 nan 8.270 nan 0.000 0.426 205 K N -1.227 118.935 120.400 -0.397 0.000 2.166 205 K HA -0.055 4.265 4.320 0.000 0.000 0.201 205 K C 0.744 176.815 176.600 -0.881 0.000 1.052 205 K CA 0.857 56.709 56.287 -0.726 0.000 0.969 205 K CB 0.422 32.258 32.500 -1.107 0.000 0.761 205 K HN 0.243 nan 8.250 nan 0.000 0.459 206 Y N -0.679 119.576 120.300 -0.075 0.000 2.563 206 Y HA 0.277 4.827 4.550 0.000 0.000 0.250 206 Y C 0.929 176.782 175.900 -0.077 0.000 1.126 206 Y CA -0.106 57.958 58.100 -0.060 0.000 1.231 206 Y CB 0.989 39.432 38.460 -0.029 0.000 1.288 206 Y HN 0.171 nan 8.280 nan 0.000 0.537 207 G N 1.221 109.979 108.800 -0.070 0.000 2.512 207 G HA2 -0.248 3.712 3.960 0.000 0.000 0.240 207 G HA3 -0.248 3.712 3.960 0.000 0.000 0.240 207 G C -0.438 174.506 174.900 0.073 0.000 1.246 207 G CA -0.701 44.327 45.100 -0.120 0.000 0.919 207 G HN 0.133 nan 8.290 nan 0.000 0.577 208 K N 0.630 121.096 120.400 0.109 0.000 2.218 208 K HA 0.578 4.898 4.320 0.000 0.000 0.276 208 K C 0.803 177.462 176.600 0.099 0.000 1.022 208 K CA 0.190 56.560 56.287 0.138 0.000 0.946 208 K CB 1.022 33.589 32.500 0.112 0.000 1.000 208 K HN 0.678 nan 8.250 nan 0.000 0.468 209 I N -0.598 120.031 120.570 0.099 0.000 2.982 209 I HA 0.377 4.547 4.170 0.000 0.000 0.312 209 I C 0.236 176.403 176.117 0.084 0.000 1.041 209 I CA -0.850 60.508 61.300 0.097 0.000 1.053 209 I CB 1.755 39.838 38.000 0.138 0.000 1.248 209 I HN 0.594 nan 8.210 nan 0.000 0.471 210 N N 2.747 121.490 118.700 0.072 0.000 2.143 210 N HA 0.289 5.029 4.740 0.000 0.000 0.229 210 N C -0.727 174.815 175.510 0.054 0.000 1.294 210 N CA -0.180 52.904 53.050 0.057 0.000 0.883 210 N CB 0.795 39.306 38.487 0.041 0.000 1.148 210 N HN 0.717 nan 8.380 nan 0.000 0.511 211 M N 1.128 120.768 119.600 0.067 0.000 2.324 211 M HA 0.409 4.889 4.480 0.000 0.000 0.288 211 M C -1.972 174.372 176.300 0.073 0.000 1.097 211 M CA -0.765 54.566 55.300 0.052 0.000 0.928 211 M CB 3.080 35.697 32.600 0.029 0.000 1.648 211 M HN -0.041 nan 8.290 nan 0.000 0.460 212 L N 3.545 124.796 121.223 0.046 0.000 2.408 212 L HA 0.830 5.170 4.340 0.000 0.000 0.268 212 L C -1.723 175.131 176.870 -0.027 0.000 0.986 212 L CA -0.566 54.292 54.840 0.029 0.000 0.820 212 L CB 2.281 44.354 42.059 0.023 0.000 1.303 212 L HN 0.538 nan 8.230 nan 0.000 0.411 213 V N 4.559 124.420 119.914 -0.089 0.000 2.444 213 V HA 0.370 4.490 4.120 0.000 0.000 0.294 213 V C -0.834 175.186 176.094 -0.124 0.000 1.022 213 V CA -0.592 61.651 62.300 -0.096 0.000 0.850 213 V CB 1.360 33.114 31.823 -0.115 0.000 0.992 213 V HN 0.768 nan 8.190 nan 0.000 0.426 214 H N 3.986 122.973 119.070 -0.138 0.000 2.641 214 H HA 0.430 4.986 4.556 -0.000 0.000 0.295 214 H C -0.268 175.002 175.328 -0.097 0.000 1.070 214 H CA 0.079 56.056 56.048 -0.120 0.000 1.257 214 H CB 1.577 31.292 29.762 -0.079 0.000 1.393 214 H HN 0.605 nan 8.280 nan 0.000 0.464 215 S N 6.992 122.567 115.700 -0.207 0.000 2.474 215 S HA 0.311 4.781 4.470 0.000 0.000 0.224 215 S C -1.015 173.486 174.600 -0.165 0.000 1.209 215 S CA -0.724 57.413 58.200 -0.105 0.000 1.212 215 S CB -1.015 62.131 63.200 -0.090 0.000 1.137 215 S HN 0.626 nan 8.310 nan 0.000 0.446 216 L N -0.271 120.799 121.223 -0.254 0.000 2.393 216 L HA 1.131 5.471 4.340 0.000 0.000 0.260 216 L C -0.811 175.990 176.870 -0.115 0.000 1.002 216 L CA -0.895 53.809 54.840 -0.228 0.000 0.818 216 L CB 1.628 43.495 42.059 -0.320 0.000 1.369 216 L HN 0.154 nan 8.230 nan 0.000 0.412 217 A N 1.503 124.244 122.820 -0.131 0.000 2.606 217 A HA 0.826 5.146 4.320 0.000 0.000 0.293 217 A C -1.680 175.797 177.584 -0.178 0.000 1.082 217 A CA -0.534 51.449 52.037 -0.090 0.000 0.685 217 A CB 1.851 20.834 19.000 -0.028 0.000 1.284 217 A HN 0.848 nan 8.150 nan 0.000 0.408 218 N N -0.218 118.383 118.700 -0.164 0.000 2.554 218 N HA 0.541 5.281 4.740 0.000 0.000 0.271 218 N C -1.639 173.782 175.510 -0.148 0.000 1.081 218 N CA 0.390 53.322 53.050 -0.197 0.000 0.994 218 N CB 2.080 40.398 38.487 -0.281 0.000 1.641 218 N HN 1.417 nan 8.380 nan 0.000 0.511 219 A N 3.598 126.339 122.820 -0.133 0.000 2.569 219 A HA 0.313 4.633 4.320 0.000 0.000 0.282 219 A C 0.761 178.299 177.584 -0.078 0.000 1.165 219 A CA -0.527 51.441 52.037 -0.115 0.000 0.747 219 A CB 0.754 19.659 19.000 -0.157 0.000 1.215 219 A HN 0.707 nan 8.150 nan 0.000 0.431 220 K N 0.800 121.171 120.400 -0.048 0.000 2.160 220 K HA -0.168 4.152 4.320 0.000 0.000 0.206 220 K C 0.458 177.049 176.600 -0.014 0.000 1.047 220 K CA 1.873 58.150 56.287 -0.016 0.000 0.930 220 K CB 0.187 32.688 32.500 0.002 0.000 0.720 220 K HN 0.793 nan 8.250 nan 0.000 0.450 221 E N 0.351 120.538 120.200 -0.022 0.000 2.585 221 E HA 0.010 4.360 4.350 0.000 0.000 0.206 221 E C 0.794 177.375 176.600 -0.031 0.000 1.007 221 E CA -0.189 56.202 56.400 -0.014 0.000 1.028 221 E CB 0.802 30.505 29.700 0.006 0.000 1.087 221 E HN -0.029 nan 8.360 nan 0.000 0.455 222 V N 1.054 120.932 119.914 -0.061 0.000 2.660 222 V HA -0.319 3.801 4.120 0.000 0.000 0.257 222 V C 1.701 177.766 176.094 -0.049 0.000 1.088 222 V CA 2.009 64.253 62.300 -0.093 0.000 1.106 222 V CB -0.146 31.601 31.823 -0.126 0.000 0.686 222 V HN 0.408 nan 8.190 nan 0.000 0.481 223 Q N -0.670 119.117 119.800 -0.022 0.000 2.432 223 Q HA 0.050 4.390 4.340 0.000 0.000 0.205 223 Q C 0.608 176.612 176.000 0.006 0.000 0.945 223 Q CA 0.445 56.246 55.803 -0.003 0.000 0.924 223 Q CB 0.213 28.952 28.738 0.002 0.000 1.016 223 Q HN 0.566 nan 8.270 nan 0.000 0.503 224 K N 2.072 122.475 120.400 0.005 0.000 2.110 224 K HA 0.109 4.429 4.320 0.000 0.000 0.263 224 K C -0.653 175.960 176.600 0.020 0.000 0.975 224 K CA -0.620 55.676 56.287 0.014 0.000 0.895 224 K CB 0.987 33.496 32.500 0.016 0.000 1.060 224 K HN 0.026 nan 8.250 nan 0.000 0.448 225 D N 1.012 121.428 120.400 0.027 0.000 2.360 225 D HA -0.051 4.589 4.640 0.000 0.000 0.242 225 D C 1.191 177.516 176.300 0.040 0.000 1.184 225 D CA -0.438 53.583 54.000 0.036 0.000 0.930 225 D CB 0.644 41.464 40.800 0.034 0.000 1.161 225 D HN 0.277 nan 8.370 nan 0.000 0.447 226 L N 0.110 121.364 121.223 0.053 0.000 2.021 226 L HA -0.214 4.126 4.340 0.000 0.000 0.215 226 L C 2.299 179.194 176.870 0.042 0.000 1.074 226 L CA 1.408 56.289 54.840 0.068 0.000 0.760 226 L CB -0.370 41.736 42.059 0.078 0.000 0.889 226 L HN 0.600 nan 8.230 nan 0.000 0.433 227 L N -0.417 120.822 121.223 0.026 0.000 2.079 227 L HA -0.269 4.071 4.340 0.000 0.000 0.210 227 L C 1.348 178.221 176.870 0.005 0.000 1.081 227 L CA 1.809 56.654 54.840 0.008 0.000 0.752 227 L CB -0.215 41.849 42.059 0.008 0.000 0.896 227 L HN 0.445 nan 8.230 nan 0.000 0.433 228 N N -1.902 116.806 118.700 0.014 0.000 2.235 228 N HA 0.030 4.770 4.740 0.000 0.000 0.209 228 N C -0.232 175.289 175.510 0.018 0.000 1.122 228 N CA -0.210 52.846 53.050 0.012 0.000 0.845 228 N CB 0.527 39.022 38.487 0.012 0.000 1.004 228 N HN 0.096 nan 8.380 nan 0.000 0.499 229 T N 0.686 115.258 114.554 0.029 0.000 2.884 229 T HA 0.182 4.532 4.350 0.000 0.000 0.298 229 T C 0.706 175.429 174.700 0.037 0.000 0.998 229 T CA -0.510 61.620 62.100 0.049 0.000 1.124 229 T CB 1.042 69.970 68.868 0.099 0.000 0.931 229 T HN 0.159 nan 8.240 nan 0.000 0.531 230 S N 2.755 118.479 115.700 0.041 0.000 2.669 230 S HA 0.332 4.802 4.470 0.000 0.000 0.270 230 S C 1.344 175.972 174.600 0.046 0.000 1.225 230 S CA -0.992 57.224 58.200 0.026 0.000 0.991 230 S CB 1.174 64.389 63.200 0.024 0.000 0.987 230 S HN 0.761 nan 8.310 nan 0.000 0.552 231 R N 0.796 121.306 120.500 0.017 0.000 2.081 231 R HA -0.100 4.240 4.340 0.000 0.000 0.235 231 R C 2.266 178.614 176.300 0.081 0.000 1.131 231 R CA 1.667 57.783 56.100 0.026 0.000 0.960 231 R CB -0.373 29.924 30.300 -0.006 0.000 0.856 231 R HN 0.824 nan 8.270 nan 0.000 0.436 232 K N -0.685 119.747 120.400 0.053 0.000 2.057 232 K HA -0.098 4.222 4.320 0.000 0.000 0.207 232 K C 1.917 178.553 176.600 0.058 0.000 1.049 232 K CA 1.632 57.948 56.287 0.049 0.000 0.931 232 K CB -0.291 32.228 32.500 0.031 0.000 0.714 232 K HN 0.351 nan 8.250 nan 0.000 0.440 233 G N -0.110 108.729 108.800 0.065 0.000 2.402 233 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 233 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 233 G C 1.393 176.339 174.900 0.076 0.000 1.162 233 G CA 0.767 45.900 45.100 0.055 0.000 0.777 233 G HN 0.419 nan 8.290 nan 0.000 0.539 234 Y N 1.158 121.447 120.300 -0.017 0.000 2.097 234 Y HA -0.108 4.442 4.550 -0.000 0.000 0.282 234 Y C 2.617 178.509 175.900 -0.014 0.000 1.152 234 Y CA 1.624 59.714 58.100 -0.016 0.000 1.136 234 Y CB -0.209 38.245 38.460 -0.010 0.000 0.975 234 Y HN 0.093 nan 8.280 nan 0.000 0.498 235 L N -0.137 121.199 121.223 0.187 0.000 2.141 235 L HA -0.194 4.146 4.340 0.000 0.000 0.209 235 L C 2.108 178.973 176.870 -0.008 0.000 1.094 235 L CA 1.752 56.640 54.840 0.081 0.000 0.763 235 L CB -0.642 41.477 42.059 0.099 0.000 0.908 235 L HN 0.294 nan 8.230 nan 0.000 0.437 236 D N 0.138 120.534 120.400 -0.006 0.000 2.117 236 D HA -0.186 4.454 4.640 0.000 0.000 0.197 236 D C 2.196 178.456 176.300 -0.066 0.000 0.987 236 D CA 1.264 55.245 54.000 -0.031 0.000 0.829 236 D CB 0.191 40.980 40.800 -0.019 0.000 0.961 236 D HN 0.259 nan 8.370 nan 0.000 0.460 237 A N -0.022 122.740 122.820 -0.097 0.000 1.902 237 A HA -0.087 4.233 4.320 0.000 0.000 0.217 237 A C 2.312 179.815 177.584 -0.134 0.000 1.181 237 A CA 1.024 52.979 52.037 -0.137 0.000 0.623 237 A CB -0.807 18.079 19.000 -0.190 0.000 0.818 237 A HN 0.362 nan 8.150 nan 0.000 0.443 238 L N -0.921 120.204 121.223 -0.163 0.000 2.072 238 L HA -0.119 4.221 4.340 0.000 0.000 0.205 238 L C 2.926 179.793 176.870 -0.004 0.000 1.079 238 L CA 1.360 56.134 54.840 -0.109 0.000 0.752 238 L CB -0.369 41.608 42.059 -0.138 0.000 0.906 238 L HN 0.498 nan 8.230 nan 0.000 0.436 239 S N -0.038 115.659 115.700 -0.005 0.000 2.348 239 S HA -0.210 4.260 4.470 0.000 0.000 0.221 239 S C 2.048 176.687 174.600 0.065 0.000 1.033 239 S CA 1.633 59.860 58.200 0.045 0.000 1.010 239 S CB 0.048 63.240 63.200 -0.014 0.000 0.891 239 S HN 0.213 nan 8.310 nan 0.000 0.442 240 K N 0.795 121.188 120.400 -0.012 0.000 2.116 240 K HA 0.224 4.544 4.320 0.000 0.000 0.203 240 K C 2.269 178.871 176.600 0.002 0.000 1.052 240 K CA 1.355 57.616 56.287 -0.043 0.000 0.952 240 K CB -0.147 32.279 32.500 -0.122 0.000 0.729 240 K HN 0.311 nan 8.250 nan 0.000 0.446 241 S N -0.767 114.935 115.700 0.004 0.000 2.470 241 S HA 0.114 4.584 4.470 0.000 0.000 0.222 241 S C 1.554 176.194 174.600 0.066 0.000 1.024 241 S CA 0.371 58.599 58.200 0.047 0.000 0.931 241 S CB 0.405 63.598 63.200 -0.011 0.000 0.791 241 S HN 0.087 nan 8.310 nan 0.000 0.513 242 S N 0.116 115.838 115.700 0.037 0.000 2.877 242 S HA 0.205 4.676 4.470 0.000 0.000 0.230 242 S C 1.446 176.063 174.600 0.028 0.000 0.999 242 S CA -0.178 58.026 58.200 0.007 0.000 0.866 242 S CB -0.652 62.555 63.200 0.012 0.000 0.819 242 S HN 0.464 nan 8.310 nan 0.000 0.607 243 Y N 3.838 124.136 120.300 -0.003 0.000 2.193 243 Y HA -0.232 4.318 4.550 -0.000 0.000 0.285 243 Y C 2.623 178.558 175.900 0.059 0.000 1.166 243 Y CA 1.588 59.701 58.100 0.022 0.000 1.181 243 Y CB -0.688 37.787 38.460 0.025 0.000 0.976 243 Y HN 0.389 nan 8.280 nan 0.000 0.520 244 S N -0.225 115.522 115.700 0.079 0.000 2.407 244 S HA -0.282 4.188 4.470 0.000 0.000 0.235 244 S C 1.971 176.619 174.600 0.079 0.000 1.036 244 S CA 1.553 59.821 58.200 0.113 0.000 1.013 244 S CB -1.170 62.169 63.200 0.232 0.000 0.820 244 S HN 0.491 nan 8.310 nan 0.000 0.476 245 L N 1.371 122.556 121.223 -0.065 0.000 2.056 245 L HA 0.207 4.547 4.340 0.000 0.000 0.207 245 L C 2.245 179.021 176.870 -0.157 0.000 1.078 245 L CA 1.419 56.144 54.840 -0.191 0.000 0.749 245 L CB -0.581 41.198 42.059 -0.466 0.000 0.901 245 L HN 0.367 nan 8.230 nan 0.000 0.433 246 I N -1.232 119.176 120.570 -0.271 0.000 2.226 246 I HA -0.276 3.894 4.170 0.000 0.000 0.245 246 I C 2.626 178.563 176.117 -0.300 0.000 1.100 246 I CA 1.499 62.621 61.300 -0.297 0.000 1.374 246 I CB -0.448 37.304 38.000 -0.413 0.000 1.057 246 I HN 0.329 nan 8.210 nan 0.000 0.413 247 S N 0.784 116.230 115.700 -0.423 0.000 2.383 247 S HA -0.089 4.381 4.470 0.000 0.000 0.227 247 S C 2.081 176.786 174.600 0.175 0.000 1.026 247 S CA 0.953 59.090 58.200 -0.105 0.000 0.981 247 S CB -0.199 63.021 63.200 0.033 0.000 0.818 247 S HN 0.301 nan 8.310 nan 0.000 0.472 248 L N 0.740 122.053 121.223 0.151 0.000 2.012 248 L HA -0.198 4.142 4.340 0.000 0.000 0.210 248 L C 2.723 179.715 176.870 0.202 0.000 1.073 248 L CA 1.633 56.595 54.840 0.203 0.000 0.748 248 L CB -0.722 41.378 42.059 0.068 0.000 0.891 248 L HN 0.481 nan 8.230 nan 0.000 0.431 249 C N -0.544 118.798 119.300 0.070 0.000 2.436 249 C HA -0.212 4.248 4.460 0.000 0.000 0.277 249 C C 2.845 177.845 174.990 0.016 0.000 1.241 249 C CA 1.047 60.090 59.018 0.041 0.000 1.721 249 C CB -0.799 26.936 27.740 -0.009 0.000 2.043 249 C HN 0.479 nan 8.230 nan 0.000 0.472 250 K N -0.410 119.960 120.400 -0.050 0.000 2.044 250 K HA -0.219 4.101 4.320 0.000 0.000 0.210 250 K C 1.833 178.319 176.600 -0.190 0.000 1.049 250 K CA 2.085 58.267 56.287 -0.176 0.000 0.927 250 K CB -0.338 31.974 32.500 -0.313 0.000 0.713 250 K HN 0.585 nan 8.250 nan 0.000 0.443 251 Y N -0.868 119.487 120.300 0.092 0.000 2.314 251 Y HA 0.004 4.554 4.550 -0.000 0.000 0.294 251 Y C 1.896 177.799 175.900 0.005 0.000 1.119 251 Y CA 0.824 58.963 58.100 0.066 0.000 1.179 251 Y CB -0.184 38.356 38.460 0.134 0.000 1.025 251 Y HN 0.008 nan 8.280 nan 0.000 0.541 252 F N -1.845 118.153 119.950 0.079 0.000 2.456 252 F HA -0.095 4.432 4.527 0.000 0.000 0.298 252 F C 2.298 178.045 175.800 -0.088 0.000 1.104 252 F CA 0.430 58.427 58.000 -0.005 0.000 1.435 252 F CB -0.214 38.798 39.000 0.019 0.000 1.078 252 F HN -0.164 nan 8.300 nan 0.000 0.546 253 V N 0.626 120.533 119.914 -0.012 0.000 2.720 253 V HA -0.300 3.820 4.120 0.000 0.000 0.256 253 V C 1.429 177.359 176.094 -0.273 0.000 1.082 253 V CA 2.132 64.291 62.300 -0.235 0.000 1.101 253 V CB -0.543 30.974 31.823 -0.510 0.000 0.693 253 V HN 0.311 nan 8.190 nan 0.000 0.479 254 N N 0.566 119.143 118.700 -0.206 0.000 2.396 254 N HA 0.032 4.772 4.740 0.000 0.000 0.180 254 N C 1.305 176.670 175.510 -0.242 0.000 1.028 254 N CA 1.594 54.522 53.050 -0.204 0.000 0.893 254 N CB -0.168 38.212 38.487 -0.179 0.000 0.967 254 N HN 0.787 nan 8.380 nan 0.000 0.440 255 I N -3.631 116.800 120.570 -0.231 0.000 3.927 255 I HA 0.361 4.531 4.170 0.000 0.000 0.332 255 I C -0.353 175.742 176.117 -0.037 0.000 1.485 255 I CA -0.183 60.999 61.300 -0.197 0.000 1.131 255 I CB 0.077 37.930 38.000 -0.246 0.000 1.092 255 I HN -0.156 nan 8.210 nan 0.000 0.410 256 M N 1.343 120.920 119.600 -0.038 0.000 2.537 256 M HA 0.489 4.969 4.480 0.000 0.000 0.324 256 M C -0.226 176.080 176.300 0.010 0.000 1.187 256 M CA -0.482 54.826 55.300 0.013 0.000 0.993 256 M CB 2.278 34.889 32.600 0.019 0.000 1.666 256 M HN 0.011 nan 8.290 nan 0.000 0.461 257 K N 1.504 121.924 120.400 0.033 0.000 2.090 257 K HA 0.451 4.771 4.320 0.000 0.000 0.250 257 K C -2.442 174.183 176.600 0.042 0.000 1.004 257 K CA -1.559 54.751 56.287 0.038 0.000 0.919 257 K CB 0.389 32.913 32.500 0.040 0.000 1.045 257 K HN 0.254 nan 8.250 nan 0.000 0.471 258 P HA -0.027 nan 4.420 nan 0.000 0.269 258 P C -0.963 176.365 177.300 0.047 0.000 1.215 258 P CA 0.349 63.486 63.100 0.061 0.000 0.780 258 P CB 0.461 32.194 31.700 0.056 0.000 0.898 259 Q N -2.114 117.716 119.800 0.049 0.000 2.489 259 Q HA -0.152 4.188 4.340 0.000 0.000 0.259 259 Q C -0.084 175.936 176.000 0.035 0.000 0.934 259 Q CA 0.413 56.239 55.803 0.038 0.000 1.131 259 Q CB -2.352 26.404 28.738 0.029 0.000 1.472 259 Q HN 0.403 nan 8.270 nan 0.000 0.560 260 S N -0.300 115.423 115.700 0.039 0.000 2.634 260 S HA 0.527 4.997 4.470 0.000 0.000 0.261 260 S C 0.083 174.702 174.600 0.032 0.000 1.271 260 S CA -0.239 57.982 58.200 0.036 0.000 0.985 260 S CB 1.760 64.984 63.200 0.039 0.000 0.968 260 S HN 0.316 nan 8.310 nan 0.000 0.568 261 S N -0.123 115.594 115.700 0.029 0.000 2.569 261 S HA 0.759 5.229 4.470 0.000 0.000 0.280 261 S C -1.453 173.158 174.600 0.018 0.000 1.111 261 S CA -0.706 57.507 58.200 0.021 0.000 0.887 261 S CB 0.421 63.629 63.200 0.013 0.000 1.095 261 S HN 0.530 nan 8.310 nan 0.000 0.476 262 I N 4.188 124.765 120.570 0.011 0.000 2.619 262 I HA 0.594 4.764 4.170 0.000 0.000 0.292 262 I C -0.726 175.386 176.117 -0.008 0.000 1.100 262 I CA -0.875 60.427 61.300 0.003 0.000 1.043 262 I CB 1.999 40.001 38.000 0.004 0.000 1.239 262 I HN 0.708 nan 8.210 nan 0.000 0.420 263 I N 1.766 122.329 120.570 -0.013 0.000 3.074 263 I HA 0.901 5.071 4.170 0.000 0.000 0.310 263 I C -0.470 175.641 176.117 -0.010 0.000 1.153 263 I CA -0.468 60.820 61.300 -0.020 0.000 0.993 263 I CB 2.414 40.397 38.000 -0.029 0.000 1.237 263 I HN 0.629 nan 8.210 nan 0.000 0.443 264 S N 3.302 118.991 115.700 -0.018 0.000 2.638 264 S HA 0.735 5.205 4.470 0.000 0.000 0.274 264 S C -1.380 173.217 174.600 -0.005 0.000 1.157 264 S CA -0.878 57.331 58.200 0.014 0.000 0.826 264 S CB 1.924 65.076 63.200 -0.078 0.000 1.139 264 S HN 0.628 nan 8.310 nan 0.000 0.474 265 L N 1.581 122.821 121.223 0.029 0.000 2.334 265 L HA 0.776 5.116 4.340 0.000 0.000 0.276 265 L C 0.451 177.341 176.870 0.034 0.000 1.014 265 L CA -0.121 54.711 54.840 -0.013 0.000 0.815 265 L CB 1.397 43.431 42.059 -0.040 0.000 1.268 265 L HN 1.090 nan 8.230 nan 0.000 0.428 266 T N 1.590 116.164 114.554 0.033 0.000 2.804 266 T HA 0.625 4.975 4.350 0.000 0.000 0.290 266 T C -1.825 172.974 174.700 0.164 0.000 1.099 266 T CA -0.284 61.871 62.100 0.092 0.000 1.011 266 T CB 1.684 70.584 68.868 0.053 0.000 1.291 266 T HN 0.365 nan 8.240 nan 0.000 0.523 267 Y N 0.456 120.756 120.300 0.001 0.000 2.492 267 Y HA 0.434 4.984 4.550 -0.000 0.000 0.346 267 Y C 0.774 176.653 175.900 -0.034 0.000 0.997 267 Y CA -1.131 56.935 58.100 -0.057 0.000 1.025 267 Y CB 1.539 39.883 38.460 -0.194 0.000 1.263 267 Y HN 0.933 nan 8.280 nan 0.000 0.454 268 H N 3.790 122.465 119.070 -0.660 0.000 2.539 268 H HA -0.102 4.454 4.556 -0.000 0.000 0.292 268 H C 1.725 176.713 175.328 -0.566 0.000 1.069 268 H CA 1.740 57.460 56.048 -0.548 0.000 1.244 268 H CB 0.075 29.535 29.762 -0.503 0.000 1.365 268 H HN 0.742 nan 8.280 nan 0.000 0.575 269 A N -0.360 121.962 122.820 -0.831 0.000 2.076 269 A HA -0.205 4.115 4.320 0.000 0.000 0.220 269 A C 2.575 180.042 177.584 -0.194 0.000 1.160 269 A CA 1.702 53.458 52.037 -0.468 0.000 0.653 269 A CB -0.803 17.951 19.000 -0.411 0.000 0.801 269 A HN 0.640 nan 8.150 nan 0.000 0.455 270 S N -1.350 114.260 115.700 -0.149 0.000 2.428 270 S HA -0.124 4.346 4.470 0.000 0.000 0.230 270 S C 1.710 176.235 174.600 -0.125 0.000 1.014 270 S CA 1.194 59.358 58.200 -0.060 0.000 0.957 270 S CB -0.128 63.062 63.200 -0.016 0.000 0.784 270 S HN 0.592 nan 8.310 nan 0.000 0.499 271 Q N 0.392 120.032 119.800 -0.267 0.000 2.390 271 Q HA 0.379 4.719 4.340 0.000 0.000 0.216 271 Q C -0.018 175.782 176.000 -0.332 0.000 0.916 271 Q CA 0.761 56.392 55.803 -0.288 0.000 0.911 271 Q CB 0.199 28.742 28.738 -0.324 0.000 1.035 271 Q HN 0.396 nan 8.270 nan 0.000 0.541 272 K N 0.851 120.963 120.400 -0.481 0.000 2.375 272 K HA 0.367 4.687 4.320 0.000 0.000 0.249 272 K C -0.623 175.848 176.600 -0.215 0.000 0.942 272 K CA -0.834 55.260 56.287 -0.322 0.000 0.806 272 K CB 2.783 35.065 32.500 -0.364 0.000 1.227 272 K HN -0.030 nan 8.250 nan 0.000 0.430 273 V N 1.468 121.316 119.914 -0.109 0.000 2.508 273 V HA 0.362 4.482 4.120 0.000 0.000 0.281 273 V C -0.270 175.809 176.094 -0.025 0.000 1.041 273 V CA -0.443 61.829 62.300 -0.046 0.000 1.016 273 V CB 0.742 32.559 31.823 -0.010 0.000 0.984 273 V HN 0.432 nan 8.190 nan 0.000 0.478 274 V N 4.382 124.305 119.914 0.015 0.000 2.349 274 V HA 0.649 4.769 4.120 0.000 0.000 0.284 274 V C -2.465 173.700 176.094 0.119 0.000 1.014 274 V CA -2.159 60.177 62.300 0.060 0.000 0.826 274 V CB 0.698 32.565 31.823 0.073 0.000 1.009 274 V HN 0.842 nan 8.190 nan 0.000 0.431 275 P HA 0.500 nan 4.420 nan 0.000 0.267 275 P C 1.087 178.456 177.300 0.116 0.000 1.205 275 P CA 1.453 64.608 63.100 0.091 0.000 0.765 275 P CB 1.142 32.879 31.700 0.061 0.000 0.828 276 G N 2.307 111.180 108.800 0.122 0.000 2.352 276 G HA2 -0.272 3.688 3.960 0.000 0.000 0.204 276 G HA3 -0.272 3.688 3.960 0.000 0.000 0.204 276 G C -0.031 174.969 174.900 0.167 0.000 1.004 276 G CA -0.532 44.641 45.100 0.122 0.000 0.648 276 G HN 0.498 nan 8.290 nan 0.000 0.491 277 Y N 3.595 123.936 120.300 0.068 0.000 2.735 277 Y HA 0.539 5.089 4.550 -0.000 0.000 0.354 277 Y C 1.199 177.135 175.900 0.061 0.000 1.288 277 Y CA 0.107 58.254 58.100 0.077 0.000 1.836 277 Y CB -0.313 38.238 38.460 0.152 0.000 1.920 277 Y HN 0.394 nan 8.280 nan 0.000 0.438 278 G N 0.176 108.964 108.800 -0.020 0.000 2.641 278 G HA2 0.420 4.380 3.960 0.000 0.000 0.239 278 G HA3 0.420 4.380 3.960 0.000 0.000 0.239 278 G C 0.819 175.663 174.900 -0.094 0.000 1.402 278 G CA -0.439 44.645 45.100 -0.027 0.000 1.046 278 G HN 0.861 nan 8.290 nan 0.000 0.565 279 G N -1.988 106.796 108.800 -0.028 0.000 2.187 279 G HA2 0.219 4.179 3.960 0.000 0.000 0.261 279 G HA3 0.219 4.179 3.960 0.000 0.000 0.261 279 G C 1.458 176.333 174.900 -0.040 0.000 1.000 279 G CA 1.349 46.434 45.100 -0.024 0.000 0.718 279 G HN 2.490 nan 8.290 nan 0.000 0.519 280 G N -2.009 106.774 108.800 -0.028 0.000 2.157 280 G HA2 -0.235 3.725 3.960 0.000 0.000 0.239 280 G HA3 -0.235 3.725 3.960 0.000 0.000 0.239 280 G C 1.206 175.987 174.900 -0.198 0.000 0.982 280 G CA 1.062 46.090 45.100 -0.119 0.000 0.650 280 G HN 0.548 nan 8.290 nan 0.000 0.527 281 M N 1.701 121.156 119.600 -0.241 0.000 2.086 281 M HA -0.070 4.410 4.480 0.000 0.000 0.261 281 M C 2.966 179.248 176.300 -0.030 0.000 1.067 281 M CA 2.472 57.585 55.300 -0.312 0.000 1.116 281 M CB -1.427 30.620 32.600 -0.923 0.000 1.348 281 M HN 0.775 nan 8.290 nan 0.000 0.407 282 S N -0.226 115.538 115.700 0.107 0.000 2.374 282 S HA -0.136 4.334 4.470 0.000 0.000 0.227 282 S C 2.008 176.679 174.600 0.118 0.000 1.037 282 S CA 1.877 60.247 58.200 0.283 0.000 1.024 282 S CB -0.773 62.586 63.200 0.265 0.000 0.861 282 S HN 0.452 nan 8.310 nan 0.000 0.456 283 S N 2.679 118.402 115.700 0.039 0.000 2.368 283 S HA 0.151 4.621 4.470 0.000 0.000 0.224 283 S C 2.359 176.929 174.600 -0.050 0.000 1.029 283 S CA 0.939 59.140 58.200 0.001 0.000 0.988 283 S CB -0.883 62.282 63.200 -0.057 0.000 0.838 283 S HN 0.802 nan 8.310 nan 0.000 0.462 284 A N 2.096 124.856 122.820 -0.100 0.000 1.898 284 A HA -0.081 4.239 4.320 0.000 0.000 0.216 284 A C 2.063 179.646 177.584 -0.001 0.000 1.181 284 A CA 1.174 53.165 52.037 -0.078 0.000 0.620 284 A CB -0.309 18.630 19.000 -0.101 0.000 0.819 284 A HN 0.200 nan 8.150 nan 0.000 0.442 285 K N 0.040 120.476 120.400 0.060 0.000 2.148 285 K HA 0.028 4.348 4.320 0.000 0.000 0.204 285 K C 2.133 178.761 176.600 0.046 0.000 1.050 285 K CA 1.245 57.585 56.287 0.088 0.000 0.942 285 K CB -0.755 31.858 32.500 0.187 0.000 0.724 285 K HN 0.457 nan 8.250 nan 0.000 0.446 286 A N 1.130 123.973 122.820 0.038 0.000 1.969 286 A HA 0.005 4.325 4.320 0.000 0.000 0.218 286 A C 2.332 179.924 177.584 0.015 0.000 1.169 286 A CA 1.732 53.782 52.037 0.021 0.000 0.635 286 A CB -0.365 18.650 19.000 0.024 0.000 0.810 286 A HN 0.267 nan 8.150 nan 0.000 0.445 287 A N -0.613 122.214 122.820 0.012 0.000 1.930 287 A HA 0.115 4.435 4.320 0.000 0.000 0.215 287 A C 2.076 179.660 177.584 0.001 0.000 1.176 287 A CA 1.380 53.424 52.037 0.012 0.000 0.632 287 A CB -0.535 18.471 19.000 0.011 0.000 0.819 287 A HN 0.553 nan 8.150 nan 0.000 0.445 288 L N 0.212 121.428 121.223 -0.011 0.000 2.012 288 L HA -0.181 4.159 4.340 0.000 0.000 0.210 288 L C 2.231 179.083 176.870 -0.030 0.000 1.073 288 L CA 2.463 57.280 54.840 -0.039 0.000 0.748 288 L CB -0.529 41.503 42.059 -0.045 0.000 0.891 288 L HN 0.513 nan 8.230 nan 0.000 0.431 289 E N -1.360 118.834 120.200 -0.011 0.000 2.110 289 E HA -0.225 4.125 4.350 0.000 0.000 0.193 289 E C 2.271 178.867 176.600 -0.006 0.000 0.988 289 E CA 1.346 57.741 56.400 -0.009 0.000 0.804 289 E CB -0.167 29.532 29.700 -0.001 0.000 0.745 289 E HN 0.520 nan 8.360 nan 0.000 0.458 290 S N 0.422 116.122 115.700 -0.001 0.000 2.371 290 S HA -0.143 4.327 4.470 0.000 0.000 0.224 290 S C 1.469 176.074 174.600 0.009 0.000 1.029 290 S CA 1.148 59.350 58.200 0.004 0.000 0.978 290 S CB -0.135 63.071 63.200 0.010 0.000 0.833 290 S HN 0.158 nan 8.310 nan 0.000 0.466 291 D N 0.908 121.314 120.400 0.009 0.000 2.149 291 D HA -0.062 4.578 4.640 0.000 0.000 0.198 291 D C 1.978 178.285 176.300 0.012 0.000 0.990 291 D CA 1.340 55.350 54.000 0.018 0.000 0.839 291 D CB -0.870 39.932 40.800 0.004 0.000 0.948 291 D HN 0.388 nan 8.370 nan 0.000 0.460 292 T N 0.845 115.394 114.554 -0.008 0.000 2.720 292 T HA -0.143 4.207 4.350 0.000 0.000 0.268 292 T C 2.007 176.713 174.700 0.009 0.000 1.037 292 T CA 0.989 63.084 62.100 -0.009 0.000 1.144 292 T CB 0.034 68.889 68.868 -0.022 0.000 0.864 292 T HN 0.179 nan 8.240 nan 0.000 0.444 293 R N 0.235 120.739 120.500 0.008 0.000 2.070 293 R HA -0.047 4.293 4.340 0.000 0.000 0.232 293 R C 2.574 178.887 176.300 0.023 0.000 1.138 293 R CA 1.240 57.346 56.100 0.009 0.000 0.936 293 R CB -0.870 29.427 30.300 -0.004 0.000 0.839 293 R HN 0.233 nan 8.270 nan 0.000 0.429 294 V N 1.809 121.738 119.914 0.025 0.000 2.332 294 V HA -0.247 3.873 4.120 0.000 0.000 0.248 294 V C 2.371 178.515 176.094 0.084 0.000 1.055 294 V CA 1.706 64.029 62.300 0.038 0.000 1.038 294 V CB -0.484 31.381 31.823 0.070 0.000 0.651 294 V HN 0.317 nan 8.190 nan 0.000 0.450 295 L N -0.084 121.203 121.223 0.107 0.000 2.131 295 L HA -0.138 4.202 4.340 0.000 0.000 0.210 295 L C 2.684 179.615 176.870 0.102 0.000 1.092 295 L CA 1.299 56.221 54.840 0.137 0.000 0.759 295 L CB -0.723 41.383 42.059 0.078 0.000 0.903 295 L HN 0.386 nan 8.230 nan 0.000 0.435 296 A N -0.593 122.268 122.820 0.068 0.000 1.933 296 A HA -0.281 4.039 4.320 0.000 0.000 0.218 296 A C 2.145 179.765 177.584 0.061 0.000 1.175 296 A CA 1.491 53.562 52.037 0.057 0.000 0.628 296 A CB -0.712 18.314 19.000 0.044 0.000 0.814 296 A HN 0.488 nan 8.150 nan 0.000 0.444 297 Y N 0.324 120.570 120.300 -0.089 0.000 2.133 297 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 297 Y C 2.523 178.351 175.900 -0.121 0.000 1.134 297 Y CA 2.069 60.078 58.100 -0.152 0.000 1.133 297 Y CB -0.589 37.702 38.460 -0.281 0.000 0.987 297 Y HN 0.464 nan 8.280 nan 0.000 0.502 298 H N 0.224 119.195 119.070 -0.164 0.000 2.270 298 H HA -0.128 4.428 4.556 0.000 0.000 0.299 298 H C 2.465 177.725 175.328 -0.114 0.000 1.077 298 H CA 2.083 57.993 56.048 -0.231 0.000 1.294 298 H CB -0.795 28.950 29.762 -0.028 0.000 1.371 298 H HN 0.369 nan 8.280 nan 0.000 0.491 299 L N 0.009 121.329 121.223 0.162 0.000 2.191 299 L HA -0.093 4.247 4.340 0.000 0.000 0.212 299 L C 2.716 179.659 176.870 0.120 0.000 1.103 299 L CA 1.005 55.978 54.840 0.223 0.000 0.769 299 L CB -0.616 41.540 42.059 0.161 0.000 0.908 299 L HN 0.300 nan 8.230 nan 0.000 0.438 300 G N -0.551 108.259 108.800 0.016 0.000 2.394 300 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 300 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 300 G C 1.757 176.614 174.900 -0.071 0.000 1.176 300 G CA 0.050 45.142 45.100 -0.012 0.000 0.786 300 G HN 0.110 nan 8.290 nan 0.000 0.533 301 R N 0.672 121.063 120.500 -0.182 0.000 2.073 301 R HA 0.041 4.381 4.340 0.000 0.000 0.229 301 R C 2.165 178.330 176.300 -0.225 0.000 1.120 301 R CA 1.223 57.191 56.100 -0.219 0.000 0.967 301 R CB -0.946 29.124 30.300 -0.383 0.000 0.862 301 R HN 0.499 nan 8.270 nan 0.000 0.436 302 N N -0.942 117.575 118.700 -0.305 0.000 2.368 302 N HA -0.055 4.685 4.740 0.000 0.000 0.176 302 N C 0.535 175.630 175.510 -0.692 0.000 1.021 302 N CA 0.719 53.434 53.050 -0.559 0.000 0.888 302 N CB 0.170 38.167 38.487 -0.817 0.000 0.995 302 N HN 0.209 nan 8.380 nan 0.000 0.437 303 Y N -0.872 119.408 120.300 -0.034 0.000 2.499 303 Y HA 0.279 4.829 4.550 0.000 0.000 0.253 303 Y C 0.165 176.057 175.900 -0.013 0.000 1.105 303 Y CA -0.638 57.450 58.100 -0.019 0.000 1.240 303 Y CB 0.224 38.678 38.460 -0.010 0.000 1.289 303 Y HN -0.127 nan 8.280 nan 0.000 0.534 304 N N 1.011 119.766 118.700 0.092 0.000 2.780 304 N HA -0.197 4.543 4.740 0.000 0.000 0.248 304 N C -1.079 174.477 175.510 0.077 0.000 1.102 304 N CA 0.406 53.490 53.050 0.058 0.000 0.697 304 N CB -1.285 37.227 38.487 0.042 0.000 1.028 304 N HN 0.390 nan 8.380 nan 0.000 0.554 305 I N 0.591 121.224 120.570 0.105 0.000 2.460 305 I HA 0.366 4.536 4.170 0.000 0.000 0.298 305 I C 0.723 176.876 176.117 0.060 0.000 0.989 305 I CA -0.795 60.554 61.300 0.082 0.000 1.173 305 I CB 1.571 39.624 38.000 0.088 0.000 1.338 305 I HN 0.018 nan 8.210 nan 0.000 0.456 306 R N 5.550 126.074 120.500 0.041 0.000 2.540 306 R HA 0.738 5.078 4.340 0.000 0.000 0.287 306 R C -0.886 175.428 176.300 0.024 0.000 0.980 306 R CA -0.800 55.318 56.100 0.030 0.000 0.966 306 R CB 2.381 32.693 30.300 0.021 0.000 1.106 306 R HN 0.545 nan 8.270 nan 0.000 0.480 307 I N 1.533 122.114 120.570 0.019 0.000 2.644 307 I HA 0.365 4.535 4.170 0.000 0.000 0.291 307 I C -1.554 174.563 176.117 0.000 0.000 1.180 307 I CA -0.550 60.755 61.300 0.008 0.000 1.040 307 I CB 1.734 39.740 38.000 0.011 0.000 1.255 307 I HN 0.662 nan 8.210 nan 0.000 0.422 308 N N 3.549 122.243 118.700 -0.010 0.000 2.647 308 N HA 0.459 5.199 4.740 0.000 0.000 0.266 308 N C -1.519 173.976 175.510 -0.026 0.000 1.373 308 N CA -0.527 52.514 53.050 -0.015 0.000 0.807 308 N CB 2.475 40.954 38.487 -0.014 0.000 1.513 308 N HN 0.487 nan 8.380 nan 0.000 0.505 309 T N 0.301 114.839 114.554 -0.028 0.000 2.893 309 T HA 0.625 4.975 4.350 0.000 0.000 0.293 309 T C -0.996 173.681 174.700 -0.038 0.000 1.027 309 T CA -0.502 61.578 62.100 -0.035 0.000 0.988 309 T CB 0.672 69.520 68.868 -0.034 0.000 1.043 309 T HN 0.287 nan 8.240 nan 0.000 0.461 310 I N 3.308 123.846 120.570 -0.053 0.000 2.336 310 I HA 0.356 4.526 4.170 0.000 0.000 0.292 310 I C 0.392 176.468 176.117 -0.069 0.000 0.991 310 I CA -0.600 60.657 61.300 -0.073 0.000 1.227 310 I CB 1.879 39.811 38.000 -0.114 0.000 1.366 310 I HN 0.498 nan 8.210 nan 0.000 0.466 311 S N 5.945 121.614 115.700 -0.052 0.000 2.464 311 S HA 0.610 5.080 4.470 0.000 0.000 0.313 311 S C 0.037 174.616 174.600 -0.035 0.000 1.078 311 S CA -0.608 57.580 58.200 -0.021 0.000 1.096 311 S CB 0.078 63.268 63.200 -0.017 0.000 1.032 311 S HN 0.650 nan 8.310 nan 0.000 0.498 312 A N 3.960 126.754 122.820 -0.043 0.000 2.271 312 A HA 0.793 5.113 4.320 0.000 0.000 0.288 312 A C 0.885 178.540 177.584 0.120 0.000 1.094 312 A CA -0.228 51.770 52.037 -0.065 0.000 0.828 312 A CB 0.164 18.935 19.000 -0.382 0.000 1.091 312 A HN 0.861 nan 8.150 nan 0.000 0.493 313 G N -0.445 108.437 108.800 0.136 0.000 2.525 313 G HA2 0.546 4.506 3.960 0.000 0.000 0.287 313 G HA3 0.546 4.506 3.960 0.000 0.000 0.287 313 G C -2.630 172.390 174.900 0.201 0.000 1.350 313 G CA -1.169 44.035 45.100 0.174 0.000 1.039 313 G HN 0.591 nan 8.290 nan 0.000 0.513 314 P HA 0.408 nan 4.420 nan 0.000 0.271 314 P C -0.964 176.350 177.300 0.023 0.000 1.216 314 P CA -0.273 62.853 63.100 0.043 0.000 0.776 314 P CB 1.215 32.931 31.700 0.027 0.000 0.881 315 L N 1.967 123.152 121.223 -0.063 0.000 2.476 315 L HA 0.366 4.706 4.340 0.000 0.000 0.269 315 L C -0.144 176.629 176.870 -0.163 0.000 0.965 315 L CA -0.637 54.095 54.840 -0.180 0.000 0.845 315 L CB 1.845 43.588 42.059 -0.526 0.000 1.259 315 L HN 0.152 nan 8.230 nan 0.000 0.403 316 K N 3.336 123.663 120.400 -0.121 0.000 2.081 316 K HA 0.235 4.555 4.320 0.000 0.000 0.230 316 K C -0.086 176.446 176.600 -0.113 0.000 1.199 316 K CA 0.126 56.356 56.287 -0.094 0.000 1.130 316 K CB -0.141 32.321 32.500 -0.064 0.000 1.386 316 K HN 0.767 nan 8.250 nan 0.000 0.280 317 S N 1.200 116.823 115.700 -0.128 0.000 2.730 317 S HA 0.233 4.703 4.470 0.000 0.000 0.284 317 S C 1.150 175.705 174.600 -0.075 0.000 1.153 317 S CA -0.919 57.207 58.200 -0.124 0.000 0.995 317 S CB 1.703 64.813 63.200 -0.151 0.000 1.058 317 S HN 0.645 nan 8.310 nan 0.000 0.552 318 R N 0.048 120.512 120.500 -0.060 0.000 2.073 318 R HA -0.104 4.236 4.340 0.000 0.000 0.234 318 R C 2.288 178.574 176.300 -0.022 0.000 1.134 318 R CA 1.555 57.636 56.100 -0.031 0.000 0.952 318 R CB -1.114 29.179 30.300 -0.012 0.000 0.850 318 R HN 0.835 nan 8.270 nan 0.000 0.433 319 A N 0.562 123.364 122.820 -0.029 0.000 1.969 319 A HA -0.052 4.268 4.320 0.000 0.000 0.218 319 A C 2.301 179.868 177.584 -0.028 0.000 1.169 319 A CA 1.492 53.512 52.037 -0.028 0.000 0.635 319 A CB -0.559 18.416 19.000 -0.042 0.000 0.810 319 A HN 0.537 nan 8.150 nan 0.000 0.445 320 A N -0.915 121.882 122.820 -0.038 0.000 1.902 320 A HA -0.097 4.223 4.320 0.000 0.000 0.217 320 A C 2.268 179.838 177.584 -0.024 0.000 1.181 320 A CA 2.240 54.256 52.037 -0.036 0.000 0.623 320 A CB -1.286 17.678 19.000 -0.060 0.000 0.818 320 A HN 0.402 nan 8.150 nan 0.000 0.443 321 T N 0.327 114.866 114.554 -0.024 0.000 2.803 321 T HA -0.049 4.301 4.350 0.000 0.000 0.269 321 T C 2.148 176.845 174.700 -0.006 0.000 1.052 321 T CA 1.427 63.519 62.100 -0.015 0.000 1.136 321 T CB -0.427 68.433 68.868 -0.015 0.000 0.864 321 T HN 0.617 nan 8.240 nan 0.000 0.467 322 A N 1.671 124.488 122.820 -0.006 0.000 1.883 322 A HA 0.002 4.322 4.320 0.000 0.000 0.217 322 A C 1.274 178.857 177.584 -0.001 0.000 1.186 322 A CA 0.844 52.880 52.037 -0.001 0.000 0.624 322 A CB -0.863 18.134 19.000 -0.004 0.000 0.822 322 A HN 0.575 nan 8.150 nan 0.000 0.444 323 I N 1.998 122.566 120.570 -0.003 0.000 3.051 323 I HA -0.103 4.067 4.170 0.000 0.000 0.290 323 I C 0.280 176.405 176.117 0.014 0.000 1.166 323 I CA 0.003 61.306 61.300 0.005 0.000 1.479 323 I CB -0.797 37.217 38.000 0.024 0.000 1.505 323 I HN 0.277 nan 8.210 nan 0.000 0.654 324 N N 7.210 125.917 118.700 0.012 0.000 2.415 324 N HA 0.213 4.953 4.740 0.000 0.000 0.246 324 N C -0.517 175.006 175.510 0.021 0.000 1.078 324 N CA 0.137 53.196 53.050 0.015 0.000 0.942 324 N CB 0.732 39.226 38.487 0.012 0.000 1.140 324 N HN 0.473 nan 8.380 nan 0.000 0.501 325 K N 0.000 120.416 120.400 0.026 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.306 56.287 0.032 0.000 0.838 325 K CB 0.000 32.528 32.500 0.046 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543