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 1zxl_1_B DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXY TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.597 176.600 -0.004 0.000 1.382 97 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 97 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 98 D N 2.959 123.352 120.400 -0.011 0.000 2.217 98 D HA 0.536 5.176 4.640 -0.000 0.000 0.248 98 D C -0.080 176.206 176.300 -0.023 0.000 1.008 98 D CA -0.282 53.712 54.000 -0.010 0.000 0.914 98 D CB 1.776 42.571 40.800 -0.009 0.000 1.182 98 D HN 0.235 nan 8.370 nan 0.000 0.451 99 I N 0.705 121.268 120.570 -0.012 0.000 2.474 99 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 99 I C -0.821 175.304 176.117 0.013 0.000 1.005 99 I CA -0.926 60.360 61.300 -0.023 0.000 1.113 99 I CB 1.791 39.776 38.000 -0.024 0.000 1.289 99 I HN 0.342 nan 8.210 nan 0.000 0.436 100 C N 6.262 125.566 119.300 0.007 0.000 2.626 100 C HA 0.590 5.050 4.460 -0.000 0.000 0.310 100 C C -0.901 174.158 174.990 0.114 0.000 1.191 100 C CA -0.779 58.268 59.018 0.048 0.000 1.517 100 C CB 0.981 28.721 27.740 -0.001 0.000 2.102 100 C HN 0.754 nan 8.230 nan 0.000 0.479 101 F N 6.083 126.018 119.950 -0.026 0.000 2.411 101 F HA 0.725 5.251 4.527 -0.000 0.000 0.352 101 F C -0.481 175.265 175.800 -0.089 0.000 1.123 101 F CA -0.629 57.345 58.000 -0.043 0.000 1.044 101 F CB 0.683 39.666 39.000 -0.029 0.000 1.135 101 F HN 0.507 nan 8.300 nan 0.000 0.461 102 I N 6.349 126.608 120.570 -0.520 0.000 2.312 102 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 102 I C -0.153 175.418 176.117 -0.910 0.000 1.008 102 I CA -0.371 60.636 61.300 -0.490 0.000 1.226 102 I CB 1.560 39.497 38.000 -0.106 0.000 1.371 102 I HN 0.712 nan 8.210 nan 0.000 0.468 103 A N 5.481 127.783 122.820 -0.864 0.000 2.366 103 A HA 0.687 5.007 4.320 -0.000 0.000 0.322 103 A C 0.612 177.988 177.584 -0.347 0.000 1.397 103 A CA 0.035 51.632 52.037 -0.733 0.000 0.984 103 A CB -0.169 18.497 19.000 -0.557 0.000 1.149 103 A HN 1.069 nan 8.150 nan 0.000 0.540 104 G N 2.258 110.915 108.800 -0.239 0.000 2.905 104 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.210 104 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.210 104 G C -0.694 174.056 174.900 -0.250 0.000 0.991 104 G CA -0.474 44.511 45.100 -0.192 0.000 1.210 104 G HN 0.711 nan 8.290 nan 0.000 0.602 105 I N 0.504 120.871 120.570 -0.338 0.000 2.474 105 I HA 0.648 4.818 4.170 -0.000 0.000 0.294 105 I C 1.207 177.073 176.117 -0.418 0.000 1.005 105 I CA -0.248 60.791 61.300 -0.436 0.000 1.113 105 I CB 2.057 39.589 38.000 -0.781 0.000 1.289 105 I HN 0.351 nan 8.210 nan 0.000 0.436 106 G N 3.706 112.351 108.800 -0.258 0.000 2.727 106 G HA2 0.219 4.179 3.960 -0.000 0.000 0.207 106 G HA3 0.219 4.179 3.960 -0.000 0.000 0.207 106 G C -0.353 174.580 174.900 0.055 0.000 1.060 106 G CA 0.257 45.290 45.100 -0.113 0.000 0.814 106 G HN 0.707 nan 8.290 nan 0.000 0.576 107 D N -2.449 117.927 120.400 -0.040 0.000 2.738 107 D HA 0.254 4.894 4.640 -0.000 0.000 0.308 107 D C 0.506 176.557 176.300 -0.415 0.000 1.311 107 D CA 0.164 54.086 54.000 -0.129 0.000 0.799 107 D CB 0.163 40.915 40.800 -0.080 0.000 1.332 107 D HN -0.041 nan 8.370 nan 0.000 0.441 108 T N -2.930 111.126 114.554 -0.831 0.000 3.219 108 T HA 0.128 4.478 4.350 -0.000 0.000 0.249 108 T C 0.161 174.485 174.700 -0.626 0.000 1.099 108 T CA -0.017 61.300 62.100 -1.303 0.000 0.988 108 T CB -0.575 67.109 68.868 -1.972 0.000 0.999 108 T HN 0.366 nan 8.240 nan 0.000 0.550 109 N N 0.973 119.476 118.700 -0.327 0.000 2.236 109 N HA 0.199 4.939 4.740 -0.000 0.000 0.196 109 N C 0.959 176.372 175.510 -0.162 0.000 1.114 109 N CA 0.062 52.995 53.050 -0.195 0.000 0.859 109 N CB 0.747 39.141 38.487 -0.155 0.000 0.982 109 N HN 0.597 nan 8.380 nan 0.000 0.493 110 G N -0.691 108.032 108.800 -0.127 0.000 2.613 110 G HA2 0.278 4.238 3.960 -0.000 0.000 0.303 110 G HA3 0.278 4.238 3.960 -0.000 0.000 0.303 110 G C 0.119 174.963 174.900 -0.093 0.000 1.312 110 G CA -0.317 44.695 45.100 -0.146 0.000 1.036 110 G HN -0.047 nan 8.290 nan 0.000 0.513 111 Y N 0.554 120.862 120.300 0.013 0.000 2.263 111 Y HA 0.022 4.572 4.550 -0.000 0.000 0.292 111 Y C 2.898 178.804 175.900 0.010 0.000 1.130 111 Y CA 1.179 59.290 58.100 0.018 0.000 1.179 111 Y CB -0.656 37.803 38.460 -0.001 0.000 0.998 111 Y HN 0.528 nan 8.280 nan 0.000 0.532 112 G N 0.097 108.972 108.800 0.126 0.000 2.553 112 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 112 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 112 G C 1.706 176.633 174.900 0.046 0.000 1.195 112 G CA 0.955 46.066 45.100 0.018 0.000 0.779 112 G HN 0.568 nan 8.290 nan 0.000 0.577 113 W N 2.010 123.237 121.300 -0.121 0.000 2.335 113 W HA -0.137 4.523 4.660 -0.000 0.000 0.311 113 W C 2.460 178.986 176.519 0.012 0.000 1.213 113 W CA 1.975 59.273 57.345 -0.078 0.000 1.274 113 W CB -0.697 28.684 29.460 -0.132 0.000 1.148 113 W HN 0.250 nan 8.180 nan 0.000 0.498 114 G N 1.054 109.966 108.800 0.186 0.000 2.469 114 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 114 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 114 G C 1.534 176.451 174.900 0.028 0.000 1.150 114 G CA 1.525 46.695 45.100 0.117 0.000 0.763 114 G HN 0.353 nan 8.290 nan 0.000 0.561 115 I N 1.153 121.743 120.570 0.035 0.000 2.353 115 I HA -0.035 4.135 4.170 -0.000 0.000 0.248 115 I C 3.250 179.337 176.117 -0.050 0.000 1.119 115 I CA 0.712 62.014 61.300 0.003 0.000 1.417 115 I CB -0.208 37.799 38.000 0.012 0.000 1.078 115 I HN 0.222 nan 8.210 nan 0.000 0.421 116 A N 1.141 123.912 122.820 -0.082 0.000 1.892 116 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 116 A C 2.340 179.781 177.584 -0.239 0.000 1.188 116 A CA 1.895 53.853 52.037 -0.132 0.000 0.631 116 A CB -0.503 18.433 19.000 -0.107 0.000 0.822 116 A HN 0.314 nan 8.150 nan 0.000 0.447 117 K N -0.778 119.432 120.400 -0.317 0.000 2.002 117 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 117 K C 2.091 178.621 176.600 -0.117 0.000 1.048 117 K CA 1.409 57.549 56.287 -0.245 0.000 0.930 117 K CB -0.192 32.193 32.500 -0.192 0.000 0.714 117 K HN 0.396 nan 8.250 nan 0.000 0.438 118 E N 1.107 121.265 120.200 -0.070 0.000 2.077 118 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 118 E C 2.179 178.761 176.600 -0.031 0.000 0.989 118 E CA 0.935 57.318 56.400 -0.028 0.000 0.800 118 E CB -0.298 29.402 29.700 0.001 0.000 0.746 118 E HN 0.273 nan 8.360 nan 0.000 0.452 119 L N 0.666 121.862 121.223 -0.045 0.000 1.971 119 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 119 L C 2.641 179.477 176.870 -0.057 0.000 1.072 119 L CA 1.371 56.183 54.840 -0.046 0.000 0.758 119 L CB -0.682 41.344 42.059 -0.055 0.000 0.889 119 L HN 0.056 nan 8.230 nan 0.000 0.433 120 S N -0.452 115.196 115.700 -0.086 0.000 2.390 120 S HA -0.317 4.153 4.470 -0.000 0.000 0.234 120 S C 1.953 176.523 174.600 -0.051 0.000 1.063 120 S CA 1.842 59.992 58.200 -0.084 0.000 1.108 120 S CB -0.254 62.879 63.200 -0.111 0.000 0.975 120 S HN 0.294 nan 8.310 nan 0.000 0.442 121 K N 0.213 120.589 120.400 -0.040 0.000 2.089 121 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 121 K C 1.944 178.536 176.600 -0.013 0.000 1.048 121 K CA 1.262 57.537 56.287 -0.020 0.000 0.926 121 K CB -0.164 32.329 32.500 -0.011 0.000 0.714 121 K HN 0.276 nan 8.250 nan 0.000 0.448 122 R N 0.480 120.972 120.500 -0.014 0.000 2.319 122 R HA 0.050 4.390 4.340 -0.000 0.000 0.204 122 R C -0.002 176.290 176.300 -0.014 0.000 0.954 122 R CA 0.114 56.211 56.100 -0.007 0.000 1.066 122 R CB -0.017 30.284 30.300 0.001 0.000 0.991 122 R HN 0.270 nan 8.270 nan 0.000 0.486 123 N N -0.160 118.526 118.700 -0.024 0.000 2.850 123 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 123 N C -0.165 175.323 175.510 -0.037 0.000 1.060 123 N CA 1.095 54.128 53.050 -0.028 0.000 0.825 123 N CB -1.516 36.961 38.487 -0.018 0.000 1.132 123 N HN 0.197 nan 8.380 nan 0.000 0.564 124 V N 0.252 120.140 119.914 -0.043 0.000 2.732 124 V HA 0.274 4.393 4.120 -0.000 0.000 0.297 124 V C 0.610 176.654 176.094 -0.082 0.000 1.060 124 V CA -0.335 61.934 62.300 -0.052 0.000 1.038 124 V CB 0.956 32.753 31.823 -0.042 0.000 1.003 124 V HN 0.096 nan 8.190 nan 0.000 0.481 125 K N 6.474 126.819 120.400 -0.092 0.000 2.201 125 K HA 0.514 4.834 4.320 -0.000 0.000 0.278 125 K C -0.745 175.754 176.600 -0.168 0.000 1.027 125 K CA -0.538 55.667 56.287 -0.137 0.000 0.909 125 K CB 1.209 33.621 32.500 -0.147 0.000 1.062 125 K HN 0.560 nan 8.250 nan 0.000 0.465 126 I N 5.328 125.756 120.570 -0.237 0.000 2.307 126 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 126 I C 0.027 175.936 176.117 -0.346 0.000 1.021 126 I CA -0.449 60.660 61.300 -0.317 0.000 1.224 126 I CB 0.566 38.257 38.000 -0.514 0.000 1.376 126 I HN 0.496 nan 8.210 nan 0.000 0.470 127 I N 6.457 126.940 120.570 -0.145 0.000 2.330 127 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 127 I C -0.490 175.732 176.117 0.175 0.000 1.001 127 I CA -0.526 60.793 61.300 0.032 0.000 1.193 127 I CB 0.914 39.059 38.000 0.241 0.000 1.345 127 I HN 0.195 nan 8.210 nan 0.000 0.461 128 F N 3.838 123.831 119.950 0.072 0.000 2.404 128 F HA 0.506 5.032 4.527 -0.000 0.000 0.345 128 F C 0.934 176.761 175.800 0.045 0.000 1.110 128 F CA -1.340 56.626 58.000 -0.057 0.000 1.130 128 F CB 1.556 40.533 39.000 -0.040 0.000 1.129 128 F HN 0.366 nan 8.300 nan 0.000 0.500 129 G N 5.094 113.895 108.800 0.001 0.000 2.370 129 G HA2 0.639 4.599 3.960 -0.000 0.000 0.317 129 G HA3 0.639 4.599 3.960 -0.000 0.000 0.317 129 G C -0.900 174.124 174.900 0.206 0.000 1.162 129 G CA -0.465 44.735 45.100 0.167 0.000 0.922 129 G HN 0.529 nan 8.290 nan 0.000 0.454 130 I N 1.521 122.300 120.570 0.348 0.000 2.433 130 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 130 I C -0.567 175.756 176.117 0.343 0.000 1.001 130 I CA -1.032 60.404 61.300 0.226 0.000 1.119 130 I CB 2.308 40.384 38.000 0.127 0.000 1.289 130 I HN 0.431 nan 8.210 nan 0.000 0.438 131 W N 9.216 130.534 121.300 0.031 0.000 2.489 131 W HA 0.189 4.849 4.660 -0.000 0.000 0.327 131 W C -1.934 174.545 176.519 -0.067 0.000 1.436 131 W CA -1.713 55.611 57.345 -0.036 0.000 1.315 131 W CB 0.294 29.717 29.460 -0.061 0.000 1.373 131 W HN 0.384 nan 8.180 nan 0.000 0.557 132 P HA -0.246 nan 4.420 nan 0.000 0.216 132 P C -1.140 175.789 177.300 -0.618 0.000 1.157 132 P CA 2.836 65.577 63.100 -0.599 0.000 0.880 132 P CB -0.724 30.211 31.700 -1.274 0.000 0.791 133 P HA -0.198 nan 4.420 nan 0.000 0.222 133 P C 1.400 178.532 177.300 -0.279 0.000 1.159 133 P CA 1.835 64.558 63.100 -0.628 0.000 0.920 133 P CB -0.683 30.438 31.700 -0.965 0.000 0.793 134 V N -5.383 114.450 119.914 -0.135 0.000 3.444 134 V HA 0.122 4.242 4.120 -0.000 0.000 0.308 134 V C 1.902 178.058 176.094 0.104 0.000 1.371 134 V CA -0.060 62.255 62.300 0.026 0.000 1.141 134 V CB -1.571 30.311 31.823 0.099 0.000 1.037 134 V HN -0.003 nan 8.190 nan 0.000 0.433 135 Y N 2.491 122.770 120.300 -0.035 0.000 2.097 135 Y HA -0.180 4.370 4.550 -0.000 0.000 0.282 135 Y C 2.461 178.430 175.900 0.115 0.000 1.152 135 Y CA 2.538 60.663 58.100 0.040 0.000 1.136 135 Y CB -0.196 38.245 38.460 -0.031 0.000 0.975 135 Y HN 0.323 nan 8.280 nan 0.000 0.498 136 N N 0.420 119.214 118.700 0.156 0.000 2.120 136 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 136 N C 1.884 177.406 175.510 0.020 0.000 1.024 136 N CA 1.631 54.728 53.050 0.079 0.000 0.852 136 N CB -0.556 37.994 38.487 0.105 0.000 1.003 136 N HN 0.456 nan 8.380 nan 0.000 0.424 137 I N 1.058 121.655 120.570 0.044 0.000 2.076 137 I HA -0.237 3.933 4.170 -0.000 0.000 0.237 137 I C 2.095 178.253 176.117 0.067 0.000 1.059 137 I CA 1.081 62.406 61.300 0.041 0.000 1.317 137 I CB -0.803 37.226 38.000 0.050 0.000 1.037 137 I HN -0.030 nan 8.210 nan 0.000 0.398 138 F N 0.567 120.520 119.950 0.004 0.000 2.063 138 F HA -0.398 4.128 4.527 -0.000 0.000 0.297 138 F C 2.389 178.221 175.800 0.053 0.000 1.099 138 F CA 2.540 60.596 58.000 0.095 0.000 1.220 138 F CB -0.431 38.600 39.000 0.051 0.000 0.972 138 F HN 0.117 nan 8.300 nan 0.000 0.487 139 M N 0.481 120.110 119.600 0.048 0.000 2.065 139 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 139 M C 2.310 178.595 176.300 -0.024 0.000 1.069 139 M CA 2.100 57.385 55.300 -0.024 0.000 1.110 139 M CB -1.544 30.946 32.600 -0.183 0.000 1.328 139 M HN 0.256 nan 8.290 nan 0.000 0.405 140 K N 0.209 120.576 120.400 -0.055 0.000 2.020 140 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 140 K C 1.776 178.272 176.600 -0.174 0.000 1.050 140 K CA 1.699 57.938 56.287 -0.080 0.000 0.929 140 K CB -0.437 32.029 32.500 -0.057 0.000 0.714 140 K HN 0.267 nan 8.250 nan 0.000 0.443 141 N N 0.044 118.590 118.700 -0.257 0.000 2.094 141 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 141 N C 1.838 176.901 175.510 -0.745 0.000 1.023 141 N CA 1.517 54.260 53.050 -0.512 0.000 0.857 141 N CB -0.403 37.713 38.487 -0.619 0.000 1.013 141 N HN 0.356 nan 8.380 nan 0.000 0.426 142 Y N 1.838 121.680 120.300 -0.764 0.000 2.163 142 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 142 Y C 2.246 177.977 175.900 -0.283 0.000 1.136 142 Y CA 1.619 59.388 58.100 -0.551 0.000 1.147 142 Y CB -0.318 37.994 38.460 -0.247 0.000 0.987 142 Y HN -0.083 nan 8.280 nan 0.000 0.509 143 K N 0.035 120.260 120.400 -0.291 0.000 2.074 143 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 143 K C 1.214 177.648 176.600 -0.276 0.000 1.048 143 K CA 1.637 57.753 56.287 -0.284 0.000 0.926 143 K CB -0.274 32.156 32.500 -0.118 0.000 0.713 143 K HN 0.294 nan 8.250 nan 0.000 0.444 144 N N -0.210 118.333 118.700 -0.262 0.000 2.485 144 N HA 0.009 4.749 4.740 -0.000 0.000 0.199 144 N C 0.790 176.161 175.510 -0.231 0.000 1.236 144 N CA 0.967 53.887 53.050 -0.218 0.000 0.852 144 N CB 0.585 38.957 38.487 -0.192 0.000 1.018 144 N HN 0.432 nan 8.380 nan 0.000 0.457 145 G N 0.761 109.392 108.800 -0.281 0.000 2.245 145 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.264 145 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.264 145 G C 1.274 176.057 174.900 -0.196 0.000 0.985 145 G CA 0.522 45.493 45.100 -0.216 0.000 0.625 145 G HN 0.303 nan 8.290 nan 0.000 0.536 146 K N -0.429 119.785 120.400 -0.308 0.000 2.293 146 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 146 K C 1.552 178.096 176.600 -0.094 0.000 1.045 146 K CA 1.395 57.513 56.287 -0.282 0.000 0.933 146 K CB -0.309 31.921 32.500 -0.451 0.000 0.736 146 K HN 0.532 nan 8.250 nan 0.000 0.463 147 F N 0.442 120.343 119.950 -0.081 0.000 2.695 147 F HA 0.107 4.634 4.527 -0.000 0.000 0.303 147 F C 1.312 177.155 175.800 0.072 0.000 1.091 147 F CA -0.689 57.277 58.000 -0.056 0.000 1.300 147 F CB -0.208 38.781 39.000 -0.018 0.000 1.071 147 F HN -0.067 nan 8.300 nan 0.000 0.578 148 D N 0.031 120.539 120.400 0.180 0.000 2.097 148 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 148 D C 2.131 178.518 176.300 0.144 0.000 0.984 148 D CA 1.042 55.128 54.000 0.143 0.000 0.826 148 D CB -0.106 40.719 40.800 0.042 0.000 0.973 148 D HN -0.025 nan 8.370 nan 0.000 0.460 149 N N 0.685 119.449 118.700 0.107 0.000 2.036 149 N HA -0.152 4.588 4.740 -0.000 0.000 0.195 149 N C 0.961 176.560 175.510 0.148 0.000 1.037 149 N CA 1.204 54.313 53.050 0.098 0.000 0.855 149 N CB -0.199 38.325 38.487 0.063 0.000 1.033 149 N HN 0.060 nan 8.380 nan 0.000 0.423 150 D N -0.463 120.043 120.400 0.175 0.000 2.309 150 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 150 D C 1.337 177.950 176.300 0.523 0.000 0.968 150 D CA 0.557 54.706 54.000 0.247 0.000 0.882 150 D CB -0.086 40.713 40.800 -0.002 0.000 0.918 150 D HN 0.439 nan 8.370 nan 0.000 0.503 151 M N 0.055 119.930 119.600 0.459 0.000 2.495 151 M HA 0.123 4.603 4.480 -0.000 0.000 0.237 151 M C 0.302 176.729 176.300 0.212 0.000 1.131 151 M CA -0.126 55.420 55.300 0.410 0.000 1.032 151 M CB 0.659 33.499 32.600 0.399 0.000 1.513 151 M HN -0.184 nan 8.290 nan 0.000 0.488 152 I N 1.373 122.053 120.570 0.182 0.000 2.742 152 I HA -0.074 4.096 4.170 -0.000 0.000 0.287 152 I C -0.106 176.068 176.117 0.096 0.000 1.186 152 I CA 0.519 61.889 61.300 0.116 0.000 1.417 152 I CB 0.216 38.275 38.000 0.098 0.000 1.377 152 I HN 0.105 nan 8.210 nan 0.000 0.556 153 I N 6.354 126.960 120.570 0.061 0.000 2.437 153 I HA 0.123 4.293 4.170 -0.000 0.000 0.298 153 I C 0.905 177.044 176.117 0.036 0.000 0.984 153 I CA -0.454 60.870 61.300 0.040 0.000 1.214 153 I CB 1.609 39.618 38.000 0.016 0.000 1.365 153 I HN 0.591 nan 8.210 nan 0.000 0.469 154 D N 3.677 124.097 120.400 0.032 0.000 2.269 154 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 154 D C 0.629 176.942 176.300 0.022 0.000 1.007 154 D CA 2.002 56.019 54.000 0.028 0.000 0.855 154 D CB -0.171 40.644 40.800 0.024 0.000 0.979 154 D HN 0.375 nan 8.370 nan 0.000 0.452 155 K N 1.795 122.206 120.400 0.017 0.000 2.715 155 K HA 0.133 4.453 4.320 -0.000 0.000 0.248 155 K C -0.635 175.975 176.600 0.015 0.000 1.276 155 K CA 0.035 56.331 56.287 0.014 0.000 1.209 155 K CB -0.542 31.964 32.500 0.010 0.000 1.509 155 K HN -0.011 nan 8.250 nan 0.000 0.261 156 D N 1.024 121.436 120.400 0.019 0.000 2.713 156 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 156 D C -0.281 176.031 176.300 0.020 0.000 1.173 156 D CA 1.142 55.154 54.000 0.021 0.000 0.628 156 D CB -0.389 40.421 40.800 0.017 0.000 1.033 156 D HN 0.392 nan 8.370 nan 0.000 0.419 157 K N -0.174 120.238 120.400 0.020 0.000 2.139 157 K HA 0.428 4.748 4.320 -0.000 0.000 0.243 157 K C 1.059 177.675 176.600 0.028 0.000 0.983 157 K CA -0.670 55.627 56.287 0.017 0.000 0.890 157 K CB 2.215 34.718 32.500 0.006 0.000 1.090 157 K HN -0.144 nan 8.250 nan 0.000 0.445 158 K N 0.396 120.812 120.400 0.027 0.000 3.946 158 K HA 0.425 4.745 4.320 -0.000 0.000 0.173 158 K C -0.166 176.455 176.600 0.034 0.000 1.146 158 K CA 0.406 56.721 56.287 0.047 0.000 1.694 158 K CB 0.542 33.072 32.500 0.050 0.000 2.333 158 K HN 0.525 nan 8.250 nan 0.000 0.498 159 M N 0.678 120.290 119.600 0.020 0.000 2.346 159 M HA 0.125 4.605 4.480 -0.000 0.000 0.287 159 M C -1.673 174.599 176.300 -0.046 0.000 1.100 159 M CA -0.197 55.080 55.300 -0.039 0.000 0.950 159 M CB 1.858 34.423 32.600 -0.059 0.000 1.815 159 M HN 0.357 nan 8.290 nan 0.000 0.497 160 N N 3.671 122.316 118.700 -0.091 0.000 2.968 160 N HA 0.379 5.119 4.740 -0.000 0.000 0.271 160 N C -1.022 174.381 175.510 -0.178 0.000 1.174 160 N CA -0.167 52.823 53.050 -0.099 0.000 1.096 160 N CB 0.211 38.645 38.487 -0.089 0.000 1.403 160 N HN 0.455 nan 8.380 nan 0.000 0.522 161 I N 2.935 123.399 120.570 -0.176 0.000 2.406 161 I HA -0.033 4.137 4.170 -0.000 0.000 0.293 161 I C 1.388 177.393 176.117 -0.187 0.000 1.101 161 I CA -0.064 61.059 61.300 -0.295 0.000 1.334 161 I CB 0.822 38.649 38.000 -0.287 0.000 1.421 161 I HN 0.496 nan 8.210 nan 0.000 0.513 162 L N 4.737 125.817 121.223 -0.238 0.000 2.313 162 L HA 0.129 4.468 4.340 -0.000 0.000 0.214 162 L C -0.047 176.760 176.870 -0.105 0.000 1.119 162 L CA 1.355 56.069 54.840 -0.209 0.000 0.809 162 L CB 0.152 41.976 42.059 -0.392 0.000 0.933 162 L HN 0.725 nan 8.230 nan 0.000 0.449 163 D N -1.390 118.965 120.400 -0.075 0.000 2.912 163 D HA 0.285 4.925 4.640 -0.000 0.000 0.263 163 D C -1.361 175.001 176.300 0.104 0.000 1.152 163 D CA -0.336 53.714 54.000 0.084 0.000 0.728 163 D CB 1.353 42.273 40.800 0.201 0.000 1.337 163 D HN -0.130 nan 8.370 nan 0.000 0.435 164 M N 2.318 122.055 119.600 0.227 0.000 2.090 164 M HA 0.427 4.907 4.480 -0.000 0.000 0.277 164 M C -1.158 175.411 176.300 0.448 0.000 0.935 164 M CA -0.291 55.213 55.300 0.340 0.000 0.966 164 M CB 1.676 34.469 32.600 0.321 0.000 1.635 164 M HN 0.130 nan 8.290 nan 0.000 0.446 165 L N 5.114 126.621 121.223 0.474 0.000 2.334 165 L HA 0.715 5.055 4.340 -0.000 0.000 0.276 165 L C -2.153 175.008 176.870 0.484 0.000 1.014 165 L CA -2.020 53.095 54.840 0.458 0.000 0.815 165 L CB 1.856 44.141 42.059 0.377 0.000 1.268 165 L HN 0.341 nan 8.230 nan 0.000 0.428 166 P HA 0.165 nan 4.420 nan 0.000 0.275 166 P C -1.208 176.314 177.300 0.370 0.000 1.227 166 P CA 0.035 63.148 63.100 0.022 0.000 0.781 166 P CB 0.944 32.325 31.700 -0.531 0.000 0.906 167 F N 2.095 122.181 119.950 0.227 0.000 2.622 167 F HA 0.405 4.932 4.527 -0.000 0.000 0.318 167 F C -2.171 173.852 175.800 0.372 0.000 1.135 167 F CA -0.806 57.401 58.000 0.346 0.000 1.015 167 F CB 1.870 41.103 39.000 0.389 0.000 1.275 167 F HN 0.146 nan 8.300 nan 0.000 0.457 168 D N 4.445 124.667 120.400 -0.296 0.000 2.542 168 D HA 0.465 5.105 4.640 -0.000 0.000 0.252 168 D C 0.086 176.095 176.300 -0.485 0.000 1.222 168 D CA -0.036 53.842 54.000 -0.202 0.000 0.895 168 D CB 2.168 43.181 40.800 0.354 0.000 1.207 168 D HN 0.766 nan 8.370 nan 0.000 0.558 169 A N 2.590 125.037 122.820 -0.622 0.000 2.239 169 A HA -0.007 4.312 4.320 -0.000 0.000 0.209 169 A C 1.587 179.070 177.584 -0.168 0.000 1.171 169 A CA 0.826 52.644 52.037 -0.365 0.000 0.768 169 A CB -0.103 18.751 19.000 -0.242 0.000 0.790 169 A HN 0.477 nan 8.150 nan 0.000 0.478 170 S N -0.755 114.762 115.700 -0.304 0.000 2.478 170 S HA 0.217 4.687 4.470 -0.000 0.000 0.222 170 S C -0.118 174.304 174.600 -0.295 0.000 1.008 170 S CA 0.050 58.021 58.200 -0.380 0.000 0.928 170 S CB -0.128 62.671 63.200 -0.669 0.000 0.781 170 S HN 0.391 nan 8.310 nan 0.000 0.518 171 F N 2.769 122.760 119.950 0.069 0.000 2.388 171 F HA 0.445 4.972 4.527 -0.000 0.000 0.358 171 F C 0.838 176.674 175.800 0.060 0.000 1.122 171 F CA -2.215 55.820 58.000 0.059 0.000 1.056 171 F CB 0.926 39.959 39.000 0.055 0.000 1.155 171 F HN -0.081 nan 8.300 nan 0.000 0.461 172 D N 0.529 121.087 120.400 0.263 0.000 2.106 172 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 172 D C 1.176 177.446 176.300 -0.050 0.000 0.977 172 D CA 1.448 55.548 54.000 0.168 0.000 0.844 172 D CB 0.037 41.016 40.800 0.298 0.000 1.002 172 D HN 0.536 nan 8.370 nan 0.000 0.461 173 T N -3.020 111.527 114.554 -0.012 0.000 2.910 173 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 173 T C 1.059 175.702 174.700 -0.095 0.000 1.050 173 T CA -0.200 61.840 62.100 -0.099 0.000 1.011 173 T CB 2.103 70.944 68.868 -0.045 0.000 1.195 173 T HN -0.049 nan 8.240 nan 0.000 0.540 174 A N 0.804 123.542 122.820 -0.137 0.000 1.972 174 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 174 A C 2.084 179.569 177.584 -0.165 0.000 1.169 174 A CA 1.393 53.318 52.037 -0.188 0.000 0.635 174 A CB -1.138 17.760 19.000 -0.171 0.000 0.810 174 A HN 0.883 nan 8.150 nan 0.000 0.446 175 N N -0.104 118.537 118.700 -0.098 0.000 2.567 175 N HA -0.089 4.651 4.740 -0.000 0.000 0.195 175 N C 0.186 175.654 175.510 -0.069 0.000 1.242 175 N CA 0.755 53.760 53.050 -0.075 0.000 0.884 175 N CB -0.117 38.348 38.487 -0.035 0.000 1.007 175 N HN 0.474 nan 8.380 nan 0.000 0.450 176 D N 0.181 120.526 120.400 -0.092 0.000 2.468 176 D HA 0.089 4.729 4.640 -0.000 0.000 0.243 176 D C 0.709 176.880 176.300 -0.215 0.000 0.994 176 D CA -0.040 53.936 54.000 -0.040 0.000 0.932 176 D CB 0.235 41.110 40.800 0.125 0.000 1.078 176 D HN 0.219 nan 8.370 nan 0.000 0.473 177 I N 4.739 124.918 120.570 -0.652 0.000 3.398 177 I HA -0.169 4.001 4.170 -0.000 0.000 0.341 177 I C 0.760 176.621 176.117 -0.427 0.000 1.242 177 I CA 0.265 60.961 61.300 -1.006 0.000 1.442 177 I CB -0.438 37.099 38.000 -0.772 0.000 1.342 177 I HN 0.089 nan 8.210 nan 0.000 0.488 178 D N 6.062 126.295 120.400 -0.279 0.000 2.360 178 D HA 0.023 4.663 4.640 -0.000 0.000 0.242 178 D C 0.601 176.830 176.300 -0.117 0.000 1.184 178 D CA -0.547 53.382 54.000 -0.118 0.000 0.930 178 D CB 1.143 41.926 40.800 -0.029 0.000 1.161 178 D HN 0.562 nan 8.370 nan 0.000 0.447 179 E N -0.168 119.988 120.200 -0.072 0.000 2.160 179 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 179 E C 1.655 178.228 176.600 -0.046 0.000 0.991 179 E CA 1.047 57.413 56.400 -0.057 0.000 0.810 179 E CB 0.139 29.817 29.700 -0.036 0.000 0.742 179 E HN 0.581 nan 8.360 nan 0.000 0.466 180 E N -0.129 120.048 120.200 -0.039 0.000 2.015 180 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 180 E C 1.998 178.569 176.600 -0.047 0.000 0.991 180 E CA 1.649 58.033 56.400 -0.028 0.000 0.802 180 E CB 0.096 29.788 29.700 -0.014 0.000 0.759 180 E HN 0.137 nan 8.360 nan 0.000 0.447 181 T N 1.383 115.884 114.554 -0.088 0.000 2.665 181 T HA -0.219 4.130 4.350 -0.000 0.000 0.268 181 T C 1.812 176.425 174.700 -0.146 0.000 1.035 181 T CA 1.586 63.562 62.100 -0.207 0.000 1.151 181 T CB -0.271 68.442 68.868 -0.258 0.000 0.862 181 T HN 0.153 nan 8.240 nan 0.000 0.438 182 K N 0.627 120.963 120.400 -0.105 0.000 2.107 182 K HA -0.183 4.137 4.320 -0.000 0.000 0.211 182 K C 1.795 178.420 176.600 0.042 0.000 1.049 182 K CA 1.576 57.852 56.287 -0.019 0.000 0.927 182 K CB -0.070 32.394 32.500 -0.060 0.000 0.714 182 K HN 0.264 nan 8.250 nan 0.000 0.452 183 N N 0.365 119.077 118.700 0.020 0.000 2.356 183 N HA -0.064 4.676 4.740 -0.000 0.000 0.178 183 N C 0.059 175.599 175.510 0.050 0.000 1.075 183 N CA 0.048 53.117 53.050 0.032 0.000 0.889 183 N CB -0.312 38.182 38.487 0.012 0.000 0.999 183 N HN 0.161 nan 8.380 nan 0.000 0.464 184 N N 2.047 120.787 118.700 0.065 0.000 2.225 184 N HA -0.149 4.591 4.740 -0.000 0.000 0.257 184 N C 1.259 176.822 175.510 0.089 0.000 1.252 184 N CA 0.163 53.268 53.050 0.092 0.000 0.833 184 N CB 0.754 39.339 38.487 0.164 0.000 1.068 184 N HN -0.045 nan 8.380 nan 0.000 0.468 185 K N 3.202 123.630 120.400 0.048 0.000 2.044 185 K HA -0.323 3.997 4.320 -0.000 0.000 0.224 185 K C 1.415 178.014 176.600 -0.002 0.000 1.056 185 K CA 2.065 58.363 56.287 0.020 0.000 0.962 185 K CB -0.047 32.456 32.500 0.005 0.000 0.730 185 K HN 0.581 nan 8.250 nan 0.000 0.453 186 R N -0.872 119.607 120.500 -0.034 0.000 2.081 186 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 186 R C 2.541 178.697 176.300 -0.241 0.000 1.131 186 R CA 1.989 57.987 56.100 -0.170 0.000 0.960 186 R CB -1.006 29.093 30.300 -0.334 0.000 0.856 186 R HN 0.447 nan 8.270 nan 0.000 0.436 187 Y N 1.143 121.361 120.300 -0.136 0.000 2.519 187 Y HA 0.059 4.609 4.550 -0.000 0.000 0.287 187 Y C 2.286 178.154 175.900 -0.054 0.000 1.128 187 Y CA 0.428 58.422 58.100 -0.175 0.000 1.282 187 Y CB -0.278 38.104 38.460 -0.131 0.000 1.027 187 Y HN 0.189 nan 8.280 nan 0.000 0.551 188 N N 1.106 119.871 118.700 0.109 0.000 2.270 188 N HA -0.143 4.597 4.740 -0.000 0.000 0.181 188 N C 1.517 177.066 175.510 0.065 0.000 1.016 188 N CA 1.570 54.674 53.050 0.089 0.000 0.870 188 N CB 0.011 38.534 38.487 0.059 0.000 0.979 188 N HN 0.459 nan 8.380 nan 0.000 0.431 189 M N -0.333 119.286 119.600 0.032 0.000 2.561 189 M HA 0.280 4.760 4.480 -0.000 0.000 0.238 189 M C -0.032 176.279 176.300 0.019 0.000 1.131 189 M CA 0.549 55.864 55.300 0.025 0.000 1.046 189 M CB 0.240 32.848 32.600 0.015 0.000 1.532 189 M HN -0.152 nan 8.290 nan 0.000 0.497 190 L N 0.312 121.548 121.223 0.020 0.000 2.303 190 L HA 0.632 4.972 4.340 -0.000 0.000 0.266 190 L C -0.135 176.861 176.870 0.210 0.000 1.011 190 L CA -0.841 54.007 54.840 0.014 0.000 0.818 190 L CB 1.797 43.742 42.059 -0.190 0.000 1.326 190 L HN 0.178 nan 8.230 nan 0.000 0.435 191 Q N -0.274 119.663 119.800 0.228 0.000 2.683 191 Q HA 0.369 4.709 4.340 -0.000 0.000 0.302 191 Q C -0.981 175.132 176.000 0.187 0.000 1.042 191 Q CA -1.155 54.763 55.803 0.192 0.000 0.773 191 Q CB 1.411 30.192 28.738 0.071 0.000 1.508 191 Q HN 0.530 nan 8.270 nan 0.000 0.459 192 N N 0.832 119.521 118.700 -0.018 0.000 2.696 192 N HA -0.225 4.515 4.740 -0.000 0.000 0.271 192 N C -0.404 175.169 175.510 0.104 0.000 0.997 192 N CA 1.384 54.419 53.050 -0.026 0.000 0.801 192 N CB -1.065 37.431 38.487 0.015 0.000 0.913 192 N HN 0.622 nan 8.380 nan 0.000 0.557 193 Y N -2.893 117.482 120.300 0.126 0.000 2.563 193 Y HA 0.206 4.755 4.550 -0.000 0.000 0.250 193 Y C 1.162 177.225 175.900 0.270 0.000 1.126 193 Y CA -0.275 57.958 58.100 0.221 0.000 1.231 193 Y CB -0.184 38.385 38.460 0.181 0.000 1.288 193 Y HN 0.094 nan 8.280 nan 0.000 0.537 194 T N -1.090 113.526 114.554 0.103 0.000 2.802 194 T HA 0.170 4.520 4.350 -0.000 0.000 0.305 194 T C 1.262 176.118 174.700 0.259 0.000 1.053 194 T CA -0.180 62.021 62.100 0.169 0.000 1.058 194 T CB 1.076 69.938 68.868 -0.009 0.000 0.988 194 T HN 0.326 nan 8.240 nan 0.000 0.539 195 I N 0.749 121.487 120.570 0.280 0.000 2.151 195 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 195 I C 2.860 179.044 176.117 0.111 0.000 1.080 195 I CA 2.271 63.806 61.300 0.391 0.000 1.339 195 I CB -0.497 37.714 38.000 0.352 0.000 1.039 195 I HN 0.948 nan 8.210 nan 0.000 0.409 196 E N 1.089 121.100 120.200 -0.316 0.000 2.051 196 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 196 E C 1.686 178.174 176.600 -0.187 0.000 0.991 196 E CA 1.767 57.869 56.400 -0.496 0.000 0.799 196 E CB -0.021 29.196 29.700 -0.806 0.000 0.748 196 E HN 0.411 nan 8.360 nan 0.000 0.449 197 D N 0.514 120.845 120.400 -0.114 0.000 2.117 197 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 197 D C 2.188 178.471 176.300 -0.027 0.000 0.987 197 D CA 1.927 55.886 54.000 -0.068 0.000 0.829 197 D CB -0.286 40.467 40.800 -0.078 0.000 0.961 197 D HN 0.361 nan 8.370 nan 0.000 0.460 198 V N -0.560 119.385 119.914 0.051 0.000 2.453 198 V HA 0.010 4.130 4.120 -0.000 0.000 0.247 198 V C 2.390 178.363 176.094 -0.202 0.000 1.048 198 V CA 1.422 63.730 62.300 0.013 0.000 1.049 198 V CB -1.100 30.788 31.823 0.110 0.000 0.672 198 V HN 0.107 nan 8.190 nan 0.000 0.457 199 A N 1.062 123.689 122.820 -0.322 0.000 1.940 199 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 199 A C 2.027 179.372 177.584 -0.398 0.000 1.176 199 A CA 2.522 54.081 52.037 -0.796 0.000 0.631 199 A CB -1.057 17.504 19.000 -0.732 0.000 0.814 199 A HN 0.683 nan 8.150 nan 0.000 0.446 200 N N -0.597 117.985 118.700 -0.196 0.000 2.173 200 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 200 N C 1.725 177.194 175.510 -0.069 0.000 1.025 200 N CA 0.800 53.798 53.050 -0.086 0.000 0.852 200 N CB -0.118 38.334 38.487 -0.058 0.000 0.998 200 N HN 0.332 nan 8.380 nan 0.000 0.427 201 L N 1.268 122.444 121.223 -0.078 0.000 1.970 201 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 201 L C 1.915 178.740 176.870 -0.076 0.000 1.071 201 L CA 1.705 56.508 54.840 -0.062 0.000 0.751 201 L CB -0.816 41.233 42.059 -0.017 0.000 0.889 201 L HN 0.289 nan 8.230 nan 0.000 0.432 202 I N -0.755 119.777 120.570 -0.063 0.000 2.194 202 I HA -0.403 3.767 4.170 -0.000 0.000 0.246 202 I C 2.557 178.699 176.117 0.041 0.000 1.093 202 I CA 1.556 62.868 61.300 0.019 0.000 1.355 202 I CB -0.383 37.590 38.000 -0.045 0.000 1.046 202 I HN 0.433 nan 8.210 nan 0.000 0.413 203 H N 0.908 119.895 119.070 -0.139 0.000 2.319 203 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 203 H C 2.230 177.492 175.328 -0.109 0.000 1.092 203 H CA 1.956 57.936 56.048 -0.113 0.000 1.302 203 H CB -0.184 29.495 29.762 -0.138 0.000 1.373 203 H HN 0.332 nan 8.280 nan 0.000 0.497 204 Q N -0.040 119.640 119.800 -0.200 0.000 2.084 204 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 204 Q C 2.221 178.048 176.000 -0.289 0.000 0.978 204 Q CA 1.700 57.342 55.803 -0.269 0.000 0.844 204 Q CB 0.101 28.727 28.738 -0.186 0.000 0.898 204 Q HN 0.462 nan 8.270 nan 0.000 0.426 205 K N -0.878 119.293 120.400 -0.381 0.000 2.167 205 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 205 K C 0.585 176.711 176.600 -0.790 0.000 1.052 205 K CA 0.992 56.849 56.287 -0.717 0.000 0.956 205 K CB 0.371 32.162 32.500 -1.182 0.000 0.735 205 K HN 0.263 nan 8.250 nan 0.000 0.451 206 Y N -0.665 119.626 120.300 -0.015 0.000 2.728 206 Y HA 0.262 4.812 4.550 -0.000 0.000 0.256 206 Y C 0.699 176.615 175.900 0.026 0.000 1.112 206 Y CA -0.171 57.932 58.100 0.006 0.000 1.240 206 Y CB 0.873 39.343 38.460 0.018 0.000 1.337 206 Y HN 0.146 nan 8.280 nan 0.000 0.559 207 G N 1.415 110.292 108.800 0.128 0.000 2.750 207 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.228 207 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.228 207 G C -0.382 174.686 174.900 0.281 0.000 1.367 207 G CA -0.814 44.404 45.100 0.197 0.000 0.871 207 G HN 0.153 nan 8.290 nan 0.000 0.560 208 K N 0.101 120.631 120.400 0.217 0.000 2.489 208 K HA 0.246 4.566 4.320 -0.000 0.000 0.278 208 K C 1.060 177.703 176.600 0.071 0.000 1.000 208 K CA 0.932 57.261 56.287 0.069 0.000 1.012 208 K CB 0.163 32.676 32.500 0.023 0.000 0.903 208 K HN 0.623 nan 8.250 nan 0.000 0.485 209 I N -0.335 120.268 120.570 0.053 0.000 3.062 209 I HA 0.291 4.461 4.170 -0.000 0.000 0.316 209 I C 0.526 176.675 176.117 0.054 0.000 1.041 209 I CA -0.703 60.639 61.300 0.070 0.000 1.069 209 I CB 1.456 39.521 38.000 0.109 0.000 1.300 209 I HN 0.531 nan 8.210 nan 0.000 0.518 210 N N 1.219 119.948 118.700 0.049 0.000 2.239 210 N HA 0.277 5.017 4.740 -0.000 0.000 0.208 210 N C -0.392 175.135 175.510 0.028 0.000 1.200 210 N CA 0.004 53.073 53.050 0.032 0.000 0.895 210 N CB 0.288 38.785 38.487 0.018 0.000 1.085 210 N HN 0.594 nan 8.380 nan 0.000 0.500 211 M N 0.728 120.351 119.600 0.039 0.000 2.456 211 M HA 0.480 4.960 4.480 -0.000 0.000 0.324 211 M C -1.693 174.638 176.300 0.051 0.000 1.124 211 M CA -1.003 54.312 55.300 0.025 0.000 0.959 211 M CB 2.847 35.449 32.600 0.003 0.000 1.692 211 M HN 0.015 nan 8.290 nan 0.000 0.444 212 L N 3.302 124.536 121.223 0.018 0.000 2.482 212 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 212 L C -1.686 175.153 176.870 -0.051 0.000 0.967 212 L CA -0.440 54.398 54.840 -0.003 0.000 0.851 212 L CB 1.943 43.993 42.059 -0.014 0.000 1.242 212 L HN 0.508 nan 8.230 nan 0.000 0.404 213 V N 4.421 124.277 119.914 -0.096 0.000 2.459 213 V HA 0.405 4.524 4.120 -0.000 0.000 0.295 213 V C -0.567 175.456 176.094 -0.118 0.000 1.029 213 V CA -0.593 61.650 62.300 -0.095 0.000 0.874 213 V CB 1.442 33.205 31.823 -0.100 0.000 0.985 213 V HN 0.743 nan 8.190 nan 0.000 0.438 214 H N 4.195 123.180 119.070 -0.143 0.000 2.683 214 H HA 0.320 4.876 4.556 -0.000 0.000 0.270 214 H C 0.307 175.575 175.328 -0.100 0.000 1.201 214 H CA -0.010 55.963 56.048 -0.125 0.000 1.277 214 H CB 1.289 30.993 29.762 -0.096 0.000 1.400 214 H HN 0.667 nan 8.280 nan 0.000 0.504 215 S N 5.746 121.351 115.700 -0.159 0.000 2.484 215 S HA 0.258 4.727 4.470 -0.000 0.000 0.242 215 S C -0.072 174.440 174.600 -0.146 0.000 1.158 215 S CA -0.785 57.365 58.200 -0.083 0.000 1.162 215 S CB -0.965 62.203 63.200 -0.054 0.000 0.850 215 S HN 0.454 nan 8.310 nan 0.000 0.477 216 L N -1.396 119.670 121.223 -0.262 0.000 2.354 216 L HA 1.093 5.433 4.340 -0.000 0.000 0.269 216 L C -0.549 176.262 176.870 -0.099 0.000 1.005 216 L CA -1.164 53.531 54.840 -0.242 0.000 0.819 216 L CB 1.632 43.473 42.059 -0.362 0.000 1.311 216 L HN 0.148 nan 8.230 nan 0.000 0.423 217 A N 1.968 124.712 122.820 -0.126 0.000 2.549 217 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 217 A C -1.470 176.004 177.584 -0.183 0.000 1.061 217 A CA -0.557 51.425 52.037 -0.091 0.000 0.690 217 A CB 1.677 20.659 19.000 -0.030 0.000 1.287 217 A HN 0.852 nan 8.150 nan 0.000 0.402 218 N N -0.078 118.512 118.700 -0.184 0.000 2.405 218 N HA 0.664 5.403 4.740 -0.000 0.000 0.274 218 N C -1.602 173.811 175.510 -0.161 0.000 1.170 218 N CA 0.061 52.987 53.050 -0.207 0.000 0.848 218 N CB 2.324 40.629 38.487 -0.303 0.000 1.629 218 N HN 1.257 nan 8.380 nan 0.000 0.481 219 A N 2.787 125.522 122.820 -0.142 0.000 2.547 219 A HA 0.270 4.590 4.320 -0.000 0.000 0.279 219 A C 0.758 178.290 177.584 -0.087 0.000 1.088 219 A CA -0.546 51.416 52.037 -0.125 0.000 0.796 219 A CB 0.948 19.847 19.000 -0.169 0.000 1.308 219 A HN 0.774 nan 8.150 nan 0.000 0.415 220 K N 1.124 121.493 120.400 -0.053 0.000 2.044 220 K HA -0.234 4.086 4.320 -0.000 0.000 0.224 220 K C 0.459 177.040 176.600 -0.032 0.000 1.056 220 K CA 2.472 58.744 56.287 -0.025 0.000 0.962 220 K CB 0.056 32.551 32.500 -0.008 0.000 0.730 220 K HN 0.838 nan 8.250 nan 0.000 0.453 221 E N 0.971 121.149 120.200 -0.038 0.000 2.370 221 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 221 E C 1.096 177.654 176.600 -0.071 0.000 1.057 221 E CA -0.229 56.147 56.400 -0.039 0.000 1.011 221 E CB 0.485 30.175 29.700 -0.016 0.000 1.132 221 E HN 0.081 nan 8.360 nan 0.000 0.450 222 V N 0.883 120.735 119.914 -0.102 0.000 2.439 222 V HA -0.368 3.751 4.120 -0.000 0.000 0.253 222 V C 1.782 177.782 176.094 -0.157 0.000 1.074 222 V CA 2.117 64.322 62.300 -0.158 0.000 1.076 222 V CB -0.097 31.618 31.823 -0.179 0.000 0.664 222 V HN 0.399 nan 8.190 nan 0.000 0.461 223 Q N -0.656 119.074 119.800 -0.117 0.000 2.378 223 Q HA 0.043 4.382 4.340 -0.000 0.000 0.205 223 Q C 0.623 176.562 176.000 -0.102 0.000 0.954 223 Q CA 0.517 56.247 55.803 -0.120 0.000 0.901 223 Q CB 0.172 28.866 28.738 -0.072 0.000 0.981 223 Q HN 0.603 nan 8.270 nan 0.000 0.483 224 K N 1.845 122.200 120.400 -0.076 0.000 2.118 224 K HA 0.118 4.438 4.320 -0.000 0.000 0.267 224 K C -0.639 175.929 176.600 -0.054 0.000 0.991 224 K CA -0.571 55.686 56.287 -0.051 0.000 0.916 224 K CB 0.934 33.417 32.500 -0.028 0.000 1.041 224 K HN 0.022 nan 8.250 nan 0.000 0.455 225 D N 0.748 121.128 120.400 -0.035 0.000 2.387 225 D HA 0.018 4.658 4.640 -0.000 0.000 0.251 225 D C 1.168 177.467 176.300 -0.000 0.000 1.141 225 D CA -0.633 53.354 54.000 -0.022 0.000 0.987 225 D CB 0.647 41.442 40.800 -0.008 0.000 1.116 225 D HN 0.273 nan 8.370 nan 0.000 0.491 226 L N -0.231 121.003 121.223 0.018 0.000 1.963 226 L HA -0.216 4.124 4.340 -0.000 0.000 0.220 226 L C 2.390 179.269 176.870 0.014 0.000 1.076 226 L CA 1.455 56.319 54.840 0.040 0.000 0.772 226 L CB -0.451 41.641 42.059 0.055 0.000 0.892 226 L HN 0.559 nan 8.230 nan 0.000 0.435 227 L N -0.238 120.987 121.223 0.003 0.000 2.085 227 L HA -0.327 4.013 4.340 -0.000 0.000 0.218 227 L C 1.401 178.261 176.870 -0.015 0.000 1.080 227 L CA 2.164 56.998 54.840 -0.011 0.000 0.776 227 L CB -0.465 41.591 42.059 -0.004 0.000 0.891 227 L HN 0.483 nan 8.230 nan 0.000 0.437 228 N N -1.622 117.074 118.700 -0.008 0.000 2.268 228 N HA 0.016 4.756 4.740 -0.000 0.000 0.204 228 N C -0.273 175.234 175.510 -0.005 0.000 1.124 228 N CA -0.047 52.998 53.050 -0.008 0.000 0.838 228 N CB 0.425 38.909 38.487 -0.006 0.000 0.994 228 N HN 0.127 nan 8.380 nan 0.000 0.489 229 T N 0.323 114.878 114.554 0.001 0.000 2.832 229 T HA 0.212 4.562 4.350 -0.000 0.000 0.296 229 T C 0.655 175.357 174.700 0.004 0.000 0.968 229 T CA -0.611 61.501 62.100 0.020 0.000 1.107 229 T CB 0.984 69.897 68.868 0.074 0.000 0.916 229 T HN 0.195 nan 8.240 nan 0.000 0.517 230 S N 3.012 118.720 115.700 0.014 0.000 2.614 230 S HA 0.231 4.700 4.470 -0.000 0.000 0.265 230 S C 1.413 176.024 174.600 0.018 0.000 1.303 230 S CA -0.817 57.385 58.200 0.004 0.000 1.000 230 S CB 0.924 64.129 63.200 0.008 0.000 0.935 230 S HN 0.789 nan 8.310 nan 0.000 0.551 231 R N 1.061 121.559 120.500 -0.004 0.000 2.081 231 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 231 R C 2.312 178.652 176.300 0.067 0.000 1.131 231 R CA 1.609 57.714 56.100 0.007 0.000 0.960 231 R CB -0.400 29.891 30.300 -0.015 0.000 0.856 231 R HN 0.849 nan 8.270 nan 0.000 0.436 232 K N -0.290 120.135 120.400 0.042 0.000 2.026 232 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 232 K C 1.935 178.566 176.600 0.051 0.000 1.048 232 K CA 1.840 58.150 56.287 0.039 0.000 0.929 232 K CB -0.475 32.038 32.500 0.022 0.000 0.713 232 K HN 0.326 nan 8.250 nan 0.000 0.439 233 G N 0.158 108.991 108.800 0.055 0.000 2.421 233 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 233 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 233 G C 1.468 176.410 174.900 0.071 0.000 1.171 233 G CA 0.988 46.116 45.100 0.047 0.000 0.775 233 G HN 0.498 nan 8.290 nan 0.000 0.543 234 Y N 1.091 121.371 120.300 -0.033 0.000 2.163 234 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 234 Y C 2.571 178.454 175.900 -0.028 0.000 1.136 234 Y CA 1.368 59.448 58.100 -0.034 0.000 1.147 234 Y CB -0.164 38.280 38.460 -0.027 0.000 0.987 234 Y HN 0.090 nan 8.280 nan 0.000 0.509 235 L N -0.078 121.254 121.223 0.181 0.000 2.201 235 L HA -0.155 4.184 4.340 -0.000 0.000 0.212 235 L C 2.039 178.899 176.870 -0.016 0.000 1.105 235 L CA 1.625 56.510 54.840 0.074 0.000 0.775 235 L CB -0.597 41.518 42.059 0.093 0.000 0.913 235 L HN 0.273 nan 8.230 nan 0.000 0.440 236 D N 0.281 120.675 120.400 -0.010 0.000 2.097 236 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 236 D C 2.230 178.484 176.300 -0.076 0.000 0.989 236 D CA 1.378 55.356 54.000 -0.036 0.000 0.827 236 D CB 0.152 40.939 40.800 -0.021 0.000 0.966 236 D HN 0.213 nan 8.370 nan 0.000 0.456 237 A N 0.121 122.877 122.820 -0.107 0.000 1.869 237 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 237 A C 2.349 179.836 177.584 -0.163 0.000 1.203 237 A CA 1.729 53.671 52.037 -0.158 0.000 0.638 237 A CB -1.192 17.676 19.000 -0.220 0.000 0.831 237 A HN 0.379 nan 8.150 nan 0.000 0.450 238 L N -0.915 120.183 121.223 -0.208 0.000 1.994 238 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 238 L C 2.890 179.736 176.870 -0.039 0.000 1.071 238 L CA 1.760 56.509 54.840 -0.152 0.000 0.745 238 L CB -0.517 41.423 42.059 -0.199 0.000 0.892 238 L HN 0.460 nan 8.230 nan 0.000 0.431 239 S N -0.683 114.999 115.700 -0.031 0.000 2.378 239 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 239 S C 2.105 176.731 174.600 0.042 0.000 1.052 239 S CA 1.708 59.916 58.200 0.013 0.000 1.084 239 S CB -0.071 63.108 63.200 -0.035 0.000 0.950 239 S HN 0.271 nan 8.310 nan 0.000 0.440 240 K N 0.705 121.088 120.400 -0.029 0.000 2.098 240 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 240 K C 2.421 179.006 176.600 -0.025 0.000 1.051 240 K CA 1.401 57.650 56.287 -0.063 0.000 0.957 240 K CB -0.834 31.584 32.500 -0.136 0.000 0.738 240 K HN 0.592 nan 8.250 nan 0.000 0.447 241 S N -0.592 115.090 115.700 -0.030 0.000 2.535 241 S HA 0.178 4.648 4.470 -0.000 0.000 0.214 241 S C 1.732 176.344 174.600 0.020 0.000 0.980 241 S CA 0.133 58.336 58.200 0.005 0.000 0.907 241 S CB 0.414 63.587 63.200 -0.045 0.000 0.790 241 S HN 0.015 nan 8.310 nan 0.000 0.510 242 S N -0.143 115.563 115.700 0.010 0.000 2.979 242 S HA 0.259 4.729 4.470 -0.000 0.000 0.243 242 S C 1.194 175.803 174.600 0.015 0.000 1.036 242 S CA -0.001 58.189 58.200 -0.016 0.000 0.846 242 S CB -0.742 62.449 63.200 -0.015 0.000 0.806 242 S HN 0.488 nan 8.310 nan 0.000 0.568 243 Y N 3.672 123.962 120.300 -0.018 0.000 2.181 243 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 243 Y C 2.576 178.510 175.900 0.055 0.000 1.146 243 Y CA 1.749 59.857 58.100 0.013 0.000 1.164 243 Y CB -0.554 37.917 38.460 0.019 0.000 0.982 243 Y HN 0.382 nan 8.280 nan 0.000 0.515 244 S N -0.160 115.612 115.700 0.121 0.000 2.444 244 S HA -0.281 4.188 4.470 -0.000 0.000 0.244 244 S C 1.882 176.546 174.600 0.107 0.000 1.025 244 S CA 1.578 59.862 58.200 0.139 0.000 0.995 244 S CB -1.059 62.273 63.200 0.222 0.000 0.781 244 S HN 0.505 nan 8.310 nan 0.000 0.496 245 L N 1.460 122.647 121.223 -0.061 0.000 2.049 245 L HA 0.271 4.610 4.340 -0.000 0.000 0.203 245 L C 2.261 179.031 176.870 -0.167 0.000 1.074 245 L CA 1.366 56.095 54.840 -0.184 0.000 0.749 245 L CB -0.657 41.126 42.059 -0.460 0.000 0.907 245 L HN 0.334 nan 8.230 nan 0.000 0.439 246 I N -0.982 119.427 120.570 -0.268 0.000 2.194 246 I HA -0.342 3.827 4.170 -0.000 0.000 0.246 246 I C 2.613 178.556 176.117 -0.291 0.000 1.093 246 I CA 1.638 62.761 61.300 -0.295 0.000 1.355 246 I CB -0.589 37.162 38.000 -0.415 0.000 1.046 246 I HN 0.302 nan 8.210 nan 0.000 0.413 247 S N 0.473 115.941 115.700 -0.386 0.000 2.377 247 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 247 S C 2.038 176.751 174.600 0.189 0.000 1.030 247 S CA 0.681 58.844 58.200 -0.061 0.000 0.970 247 S CB -0.158 63.078 63.200 0.060 0.000 0.830 247 S HN 0.302 nan 8.310 nan 0.000 0.473 248 L N 0.837 122.160 121.223 0.166 0.000 2.089 248 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 248 L C 2.486 179.473 176.870 0.195 0.000 1.079 248 L CA 1.431 56.394 54.840 0.206 0.000 0.758 248 L CB -0.730 41.384 42.059 0.091 0.000 0.891 248 L HN 0.500 nan 8.230 nan 0.000 0.433 249 C N -1.028 118.313 119.300 0.067 0.000 2.486 249 C HA -0.121 4.339 4.460 -0.000 0.000 0.279 249 C C 2.820 177.794 174.990 -0.027 0.000 1.302 249 C CA 0.326 59.350 59.018 0.012 0.000 1.720 249 C CB -0.496 27.214 27.740 -0.049 0.000 2.030 249 C HN 0.442 nan 8.230 nan 0.000 0.490 250 K N 0.056 120.425 120.400 -0.052 0.000 2.009 250 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 250 K C 1.853 178.312 176.600 -0.235 0.000 1.049 250 K CA 1.990 58.165 56.287 -0.186 0.000 0.929 250 K CB -0.356 31.976 32.500 -0.280 0.000 0.714 250 K HN 0.557 nan 8.250 nan 0.000 0.440 251 Y N -0.574 119.769 120.300 0.070 0.000 2.184 251 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 251 Y C 2.129 178.022 175.900 -0.012 0.000 1.129 251 Y CA 1.235 59.366 58.100 0.051 0.000 1.144 251 Y CB -0.395 38.131 38.460 0.109 0.000 0.995 251 Y HN 0.027 nan 8.280 nan 0.000 0.513 252 F N -1.596 118.382 119.950 0.048 0.000 2.325 252 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 252 F C 2.420 178.148 175.800 -0.118 0.000 1.090 252 F CA 0.715 58.696 58.000 -0.033 0.000 1.392 252 F CB -0.448 38.547 39.000 -0.008 0.000 1.053 252 F HN -0.139 nan 8.300 nan 0.000 0.521 253 V N 0.917 120.800 119.914 -0.053 0.000 2.282 253 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 253 V C 1.512 177.467 176.094 -0.231 0.000 1.057 253 V CA 2.594 64.733 62.300 -0.268 0.000 1.032 253 V CB -0.508 30.917 31.823 -0.664 0.000 0.645 253 V HN 0.344 nan 8.190 nan 0.000 0.447 254 N N 0.068 118.654 118.700 -0.191 0.000 2.609 254 N HA -0.008 4.732 4.740 -0.000 0.000 0.190 254 N C 0.916 176.282 175.510 -0.240 0.000 1.157 254 N CA 1.328 54.290 53.050 -0.147 0.000 0.918 254 N CB -0.192 38.232 38.487 -0.105 0.000 0.978 254 N HN 0.830 nan 8.380 nan 0.000 0.448 255 I N -3.751 116.652 120.570 -0.278 0.000 3.707 255 I HA 0.373 4.543 4.170 -0.000 0.000 0.330 255 I C -0.673 175.335 176.117 -0.181 0.000 1.572 255 I CA -0.316 60.752 61.300 -0.388 0.000 1.104 255 I CB 0.230 37.916 38.000 -0.523 0.000 1.240 255 I HN -0.185 nan 8.210 nan 0.000 0.475 256 M N 1.178 120.714 119.600 -0.107 0.000 2.395 256 M HA 0.523 5.003 4.480 -0.000 0.000 0.307 256 M C -0.444 175.846 176.300 -0.016 0.000 1.091 256 M CA -0.634 54.647 55.300 -0.032 0.000 0.919 256 M CB 2.551 35.148 32.600 -0.005 0.000 1.662 256 M HN 0.032 nan 8.290 nan 0.000 0.440 257 K N 1.745 122.148 120.400 0.006 0.000 2.180 257 K HA 0.378 4.698 4.320 -0.000 0.000 0.251 257 K C -2.414 174.202 176.600 0.027 0.000 1.014 257 K CA -1.338 54.959 56.287 0.017 0.000 0.913 257 K CB -0.024 32.488 32.500 0.020 0.000 1.008 257 K HN 0.259 nan 8.250 nan 0.000 0.490 258 P HA 0.050 nan 4.420 nan 0.000 0.274 258 P C -0.741 176.573 177.300 0.024 0.000 1.246 258 P CA -0.008 63.117 63.100 0.041 0.000 0.795 258 P CB 0.708 32.430 31.700 0.036 0.000 1.006 259 Q N -2.739 117.073 119.800 0.021 0.000 2.311 259 Q HA -0.146 4.193 4.340 -0.000 0.000 0.178 259 Q C 0.122 176.121 176.000 -0.002 0.000 0.596 259 Q CA 0.885 56.692 55.803 0.006 0.000 1.377 259 Q CB -2.380 26.361 28.738 0.004 0.000 1.372 259 Q HN 0.462 nan 8.270 nan 0.000 0.896 260 S N 0.632 116.334 115.700 0.004 0.000 2.572 260 S HA 0.275 4.745 4.470 -0.000 0.000 0.267 260 S C 0.223 174.814 174.600 -0.015 0.000 1.361 260 S CA 0.415 58.614 58.200 -0.003 0.000 1.009 260 S CB 1.323 64.527 63.200 0.007 0.000 0.888 260 S HN 0.431 nan 8.310 nan 0.000 0.553 261 S N 0.396 116.082 115.700 -0.024 0.000 2.569 261 S HA 0.745 5.215 4.470 -0.000 0.000 0.280 261 S C -1.228 173.349 174.600 -0.038 0.000 1.111 261 S CA -0.858 57.316 58.200 -0.043 0.000 0.887 261 S CB 0.648 63.805 63.200 -0.071 0.000 1.095 261 S HN 0.541 nan 8.310 nan 0.000 0.476 262 I N 3.450 123.992 120.570 -0.047 0.000 2.499 262 I HA 0.510 4.680 4.170 -0.000 0.000 0.288 262 I C -0.990 175.093 176.117 -0.057 0.000 1.048 262 I CA -0.886 60.387 61.300 -0.045 0.000 1.062 262 I CB 1.891 39.865 38.000 -0.042 0.000 1.238 262 I HN 0.791 nan 8.210 nan 0.000 0.426 263 I N 3.121 123.659 120.570 -0.054 0.000 2.892 263 I HA 0.861 5.031 4.170 -0.000 0.000 0.306 263 I C -0.182 175.910 176.117 -0.041 0.000 1.078 263 I CA -0.265 61.000 61.300 -0.059 0.000 1.032 263 I CB 2.280 40.241 38.000 -0.064 0.000 1.229 263 I HN 0.520 nan 8.210 nan 0.000 0.435 264 S N 3.584 119.250 115.700 -0.056 0.000 2.667 264 S HA 0.855 5.325 4.470 -0.000 0.000 0.292 264 S C -1.077 173.496 174.600 -0.045 0.000 1.126 264 S CA -0.818 57.361 58.200 -0.035 0.000 0.881 264 S CB 1.600 64.706 63.200 -0.157 0.000 1.132 264 S HN 0.601 nan 8.310 nan 0.000 0.492 265 L N 1.271 122.491 121.223 -0.006 0.000 2.322 265 L HA 0.774 5.114 4.340 -0.000 0.000 0.281 265 L C 0.389 177.247 176.870 -0.019 0.000 1.014 265 L CA 0.136 54.950 54.840 -0.043 0.000 0.815 265 L CB 1.645 43.680 42.059 -0.040 0.000 1.247 265 L HN 1.052 nan 8.230 nan 0.000 0.421 266 T N 1.826 116.351 114.554 -0.047 0.000 2.888 266 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 266 T C -1.661 173.082 174.700 0.071 0.000 1.063 266 T CA -0.321 61.779 62.100 -0.001 0.000 1.010 266 T CB 1.030 69.862 68.868 -0.060 0.000 1.214 266 T HN 0.310 nan 8.240 nan 0.000 0.533 267 Y N 0.648 120.908 120.300 -0.067 0.000 2.485 267 Y HA 0.437 4.987 4.550 -0.000 0.000 0.345 267 Y C 0.932 176.782 175.900 -0.084 0.000 0.998 267 Y CA -1.186 56.848 58.100 -0.110 0.000 1.059 267 Y CB 1.619 39.933 38.460 -0.243 0.000 1.234 267 Y HN 0.939 nan 8.280 nan 0.000 0.461 268 H N 3.272 121.858 119.070 -0.807 0.000 2.543 268 H HA 0.028 4.584 4.556 -0.000 0.000 0.286 268 H C 1.419 176.452 175.328 -0.491 0.000 1.037 268 H CA 1.407 57.147 56.048 -0.513 0.000 1.250 268 H CB 0.079 29.636 29.762 -0.342 0.000 1.373 268 H HN 0.664 nan 8.280 nan 0.000 0.580 269 A N -0.291 122.063 122.820 -0.776 0.000 2.239 269 A HA -0.033 4.287 4.320 -0.000 0.000 0.209 269 A C 2.336 179.817 177.584 -0.172 0.000 1.171 269 A CA 0.903 52.688 52.037 -0.420 0.000 0.768 269 A CB -0.628 18.187 19.000 -0.308 0.000 0.790 269 A HN 0.586 nan 8.150 nan 0.000 0.478 270 S N -1.491 114.105 115.700 -0.173 0.000 2.446 270 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 270 S C 1.723 176.245 174.600 -0.129 0.000 1.016 270 S CA 0.822 58.975 58.200 -0.078 0.000 0.943 270 S CB -0.057 63.120 63.200 -0.039 0.000 0.786 270 S HN 0.460 nan 8.310 nan 0.000 0.508 271 Q N 0.779 120.416 119.800 -0.271 0.000 2.304 271 Q HA 0.408 4.748 4.340 -0.000 0.000 0.204 271 Q C 0.006 175.851 176.000 -0.258 0.000 0.936 271 Q CA 0.975 56.633 55.803 -0.241 0.000 0.878 271 Q CB 0.159 28.772 28.738 -0.209 0.000 0.983 271 Q HN 0.393 nan 8.270 nan 0.000 0.516 272 K N 0.389 120.540 120.400 -0.414 0.000 2.375 272 K HA 0.370 4.689 4.320 -0.000 0.000 0.249 272 K C -0.870 175.616 176.600 -0.190 0.000 0.942 272 K CA -0.798 55.345 56.287 -0.240 0.000 0.806 272 K CB 2.814 35.205 32.500 -0.182 0.000 1.227 272 K HN -0.019 nan 8.250 nan 0.000 0.430 273 V N 1.965 121.833 119.914 -0.077 0.000 2.488 273 V HA 0.338 4.458 4.120 -0.000 0.000 0.277 273 V C -0.348 175.750 176.094 0.007 0.000 1.046 273 V CA -0.481 61.805 62.300 -0.023 0.000 0.986 273 V CB 1.039 32.871 31.823 0.016 0.000 0.989 273 V HN 0.463 nan 8.190 nan 0.000 0.475 274 V N 7.679 127.617 119.914 0.038 0.000 2.350 274 V HA 0.752 4.872 4.120 -0.000 0.000 0.285 274 V C -2.360 173.837 176.094 0.173 0.000 1.014 274 V CA -1.751 60.615 62.300 0.110 0.000 0.831 274 V CB 1.373 33.279 31.823 0.138 0.000 1.000 274 V HN 0.937 nan 8.190 nan 0.000 0.433 275 P HA 0.542 nan 4.420 nan 0.000 0.278 275 P C 0.790 178.193 177.300 0.172 0.000 1.238 275 P CA 1.026 64.215 63.100 0.148 0.000 0.794 275 P CB 1.547 33.325 31.700 0.129 0.000 0.955 276 G N 1.261 110.063 108.800 0.002 0.000 2.232 276 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.226 276 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.226 276 G C -0.256 174.527 174.900 -0.194 0.000 0.996 276 G CA -0.330 44.538 45.100 -0.386 0.000 0.626 276 G HN 0.538 nan 8.290 nan 0.000 0.509 277 Y N 3.092 123.337 120.300 -0.092 0.000 2.724 277 Y HA 0.548 5.098 4.550 -0.000 0.000 0.332 277 Y C 1.070 176.947 175.900 -0.038 0.000 1.276 277 Y CA 0.045 58.124 58.100 -0.036 0.000 1.597 277 Y CB -0.070 38.448 38.460 0.097 0.000 1.584 277 Y HN 0.362 nan 8.280 nan 0.000 0.478 278 G N 0.503 109.183 108.800 -0.200 0.000 2.857 278 G HA2 0.443 4.403 3.960 -0.000 0.000 0.217 278 G HA3 0.443 4.403 3.960 -0.000 0.000 0.217 278 G C 0.767 175.554 174.900 -0.188 0.000 1.357 278 G CA -0.526 44.483 45.100 -0.152 0.000 1.033 278 G HN 0.920 nan 8.290 nan 0.000 0.571 279 G N -1.959 106.782 108.800 -0.098 0.000 2.180 279 G HA2 0.222 4.182 3.960 -0.000 0.000 0.263 279 G HA3 0.222 4.182 3.960 -0.000 0.000 0.263 279 G C 1.444 176.307 174.900 -0.062 0.000 0.989 279 G CA 1.345 46.402 45.100 -0.071 0.000 0.692 279 G HN 2.531 nan 8.290 nan 0.000 0.526 280 G N -1.779 106.991 108.800 -0.050 0.000 2.131 280 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.223 280 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.223 280 G C 1.054 175.824 174.900 -0.217 0.000 0.990 280 G CA 1.038 46.075 45.100 -0.106 0.000 0.671 280 G HN 0.573 nan 8.290 nan 0.000 0.521 281 M N 1.311 120.752 119.600 -0.264 0.000 2.200 281 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 281 M C 2.850 179.091 176.300 -0.098 0.000 1.066 281 M CA 2.248 57.333 55.300 -0.359 0.000 1.127 281 M CB -0.982 31.082 32.600 -0.893 0.000 1.379 281 M HN 0.732 nan 8.290 nan 0.000 0.420 282 S N -0.342 115.380 115.700 0.037 0.000 2.368 282 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 282 S C 2.012 176.668 174.600 0.094 0.000 1.030 282 S CA 1.678 60.025 58.200 0.244 0.000 0.999 282 S CB -0.609 62.724 63.200 0.223 0.000 0.844 282 S HN 0.430 nan 8.310 nan 0.000 0.459 283 S N 2.929 118.638 115.700 0.016 0.000 2.356 283 S HA 0.071 4.541 4.470 -0.000 0.000 0.223 283 S C 2.387 176.940 174.600 -0.080 0.000 1.032 283 S CA 1.100 59.285 58.200 -0.026 0.000 1.005 283 S CB -1.040 62.104 63.200 -0.092 0.000 0.867 283 S HN 0.810 nan 8.310 nan 0.000 0.449 284 A N 2.127 124.866 122.820 -0.135 0.000 1.902 284 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 284 A C 2.108 179.672 177.584 -0.034 0.000 1.181 284 A CA 1.314 53.286 52.037 -0.107 0.000 0.623 284 A CB -0.378 18.546 19.000 -0.127 0.000 0.818 284 A HN 0.208 nan 8.150 nan 0.000 0.443 285 K N 0.008 120.423 120.400 0.025 0.000 2.026 285 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 285 K C 2.266 178.874 176.600 0.012 0.000 1.048 285 K CA 1.442 57.761 56.287 0.053 0.000 0.929 285 K CB -1.036 31.557 32.500 0.155 0.000 0.713 285 K HN 0.444 nan 8.250 nan 0.000 0.439 286 A N 1.338 124.167 122.820 0.015 0.000 1.940 286 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 286 A C 2.394 179.974 177.584 -0.008 0.000 1.176 286 A CA 2.230 54.267 52.037 -0.000 0.000 0.631 286 A CB -0.612 18.394 19.000 0.009 0.000 0.814 286 A HN 0.314 nan 8.150 nan 0.000 0.446 287 A N -0.262 122.551 122.820 -0.013 0.000 1.858 287 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 287 A C 2.190 179.758 177.584 -0.027 0.000 1.190 287 A CA 1.512 53.541 52.037 -0.013 0.000 0.617 287 A CB -0.800 18.189 19.000 -0.017 0.000 0.827 287 A HN 0.754 nan 8.150 nan 0.000 0.443 288 L N -0.288 120.908 121.223 -0.044 0.000 2.129 288 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 288 L C 2.211 179.039 176.870 -0.069 0.000 1.087 288 L CA 2.254 57.049 54.840 -0.075 0.000 0.757 288 L CB -0.288 41.714 42.059 -0.094 0.000 0.896 288 L HN 0.533 nan 8.230 nan 0.000 0.434 289 E N -1.574 118.597 120.200 -0.049 0.000 2.299 289 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 289 E C 2.139 178.719 176.600 -0.034 0.000 0.998 289 E CA 0.826 57.198 56.400 -0.047 0.000 0.851 289 E CB 0.198 29.874 29.700 -0.040 0.000 0.795 289 E HN 0.438 nan 8.360 nan 0.000 0.492 290 S N 0.688 116.372 115.700 -0.027 0.000 2.356 290 S HA -0.114 4.356 4.470 -0.000 0.000 0.219 290 S C 1.385 175.971 174.600 -0.024 0.000 1.036 290 S CA 0.813 59.001 58.200 -0.020 0.000 0.965 290 S CB -0.086 63.108 63.200 -0.010 0.000 0.864 290 S HN 0.127 nan 8.310 nan 0.000 0.471 291 D N 0.987 121.372 120.400 -0.025 0.000 2.191 291 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 291 D C 1.890 178.165 176.300 -0.041 0.000 1.003 291 D CA 1.422 55.405 54.000 -0.028 0.000 0.867 291 D CB -0.829 39.944 40.800 -0.046 0.000 0.926 291 D HN 0.340 nan 8.370 nan 0.000 0.450 292 T N 0.141 114.663 114.554 -0.053 0.000 2.788 292 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 292 T C 1.972 176.648 174.700 -0.039 0.000 1.044 292 T CA 0.909 62.975 62.100 -0.056 0.000 1.139 292 T CB 0.153 68.981 68.868 -0.066 0.000 0.867 292 T HN 0.164 nan 8.240 nan 0.000 0.454 293 R N 0.129 120.609 120.500 -0.033 0.000 2.056 293 R HA 0.016 4.356 4.340 -0.000 0.000 0.227 293 R C 2.525 178.805 176.300 -0.034 0.000 1.149 293 R CA 1.008 57.091 56.100 -0.027 0.000 0.937 293 R CB -0.848 29.434 30.300 -0.031 0.000 0.835 293 R HN 0.176 nan 8.270 nan 0.000 0.430 294 V N 2.167 122.048 119.914 -0.054 0.000 2.277 294 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 294 V C 2.378 178.385 176.094 -0.145 0.000 1.067 294 V CA 1.948 64.182 62.300 -0.109 0.000 1.047 294 V CB -0.594 31.194 31.823 -0.058 0.000 0.649 294 V HN 0.313 nan 8.190 nan 0.000 0.447 295 L N -0.121 121.081 121.223 -0.036 0.000 2.083 295 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 295 L C 2.656 179.533 176.870 0.013 0.000 1.083 295 L CA 1.434 56.284 54.840 0.016 0.000 0.752 295 L CB -0.755 41.307 42.059 0.004 0.000 0.899 295 L HN 0.382 nan 8.230 nan 0.000 0.433 296 A N -0.942 121.879 122.820 0.001 0.000 2.067 296 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 296 A C 2.120 179.730 177.584 0.043 0.000 1.158 296 A CA 1.266 53.312 52.037 0.015 0.000 0.661 296 A CB -0.599 18.405 19.000 0.007 0.000 0.801 296 A HN 0.510 nan 8.150 nan 0.000 0.452 297 Y N -0.143 120.094 120.300 -0.105 0.000 2.231 297 Y HA -0.101 4.449 4.550 -0.000 0.000 0.294 297 Y C 2.454 178.337 175.900 -0.027 0.000 1.120 297 Y CA 1.797 59.832 58.100 -0.109 0.000 1.141 297 Y CB -0.401 37.935 38.460 -0.206 0.000 1.022 297 Y HN 0.430 nan 8.280 nan 0.000 0.523 298 H N 0.454 119.452 119.070 -0.120 0.000 2.293 298 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 298 H C 2.360 177.652 175.328 -0.060 0.000 1.082 298 H CA 2.115 58.058 56.048 -0.174 0.000 1.308 298 H CB -0.814 28.956 29.762 0.013 0.000 1.375 298 H HN 0.376 nan 8.280 nan 0.000 0.495 299 L N -0.194 121.125 121.223 0.160 0.000 2.093 299 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 299 L C 2.819 179.768 176.870 0.132 0.000 1.085 299 L CA 1.020 55.989 54.840 0.214 0.000 0.755 299 L CB -0.872 41.238 42.059 0.086 0.000 0.904 299 L HN 0.283 nan 8.230 nan 0.000 0.435 300 G N 0.140 108.956 108.800 0.027 0.000 2.511 300 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 300 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 300 G C 1.696 176.564 174.900 -0.052 0.000 1.218 300 G CA 0.449 45.544 45.100 -0.007 0.000 0.788 300 G HN 0.141 nan 8.290 nan 0.000 0.560 301 R N 0.497 120.903 120.500 -0.157 0.000 2.115 301 R HA 0.015 4.355 4.340 -0.000 0.000 0.230 301 R C 1.998 178.191 176.300 -0.179 0.000 1.111 301 R CA 1.256 57.242 56.100 -0.190 0.000 0.976 301 R CB -0.901 29.195 30.300 -0.340 0.000 0.870 301 R HN 0.505 nan 8.270 nan 0.000 0.445 302 N N -1.469 117.111 118.700 -0.201 0.000 2.322 302 N HA 0.038 4.778 4.740 -0.000 0.000 0.181 302 N C 0.164 175.304 175.510 -0.617 0.000 1.088 302 N CA 0.247 53.048 53.050 -0.415 0.000 0.885 302 N CB 0.442 38.604 38.487 -0.542 0.000 1.013 302 N HN 0.170 nan 8.380 nan 0.000 0.472 303 Y N -0.935 119.331 120.300 -0.055 0.000 2.666 303 Y HA 0.244 4.794 4.550 -0.000 0.000 0.260 303 Y C 0.089 175.968 175.900 -0.035 0.000 1.089 303 Y CA -0.747 57.329 58.100 -0.041 0.000 1.246 303 Y CB 0.054 38.494 38.460 -0.034 0.000 1.353 303 Y HN -0.129 nan 8.280 nan 0.000 0.558 304 N N 1.690 120.434 118.700 0.073 0.000 2.707 304 N HA -0.228 4.512 4.740 -0.000 0.000 0.253 304 N C -1.096 174.447 175.510 0.054 0.000 0.998 304 N CA 0.515 53.590 53.050 0.042 0.000 0.751 304 N CB -1.115 37.383 38.487 0.018 0.000 0.920 304 N HN 0.466 nan 8.380 nan 0.000 0.539 305 I N 0.512 121.127 120.570 0.075 0.000 2.493 305 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 305 I C 0.597 176.723 176.117 0.014 0.000 0.998 305 I CA -0.902 60.420 61.300 0.038 0.000 1.137 305 I CB 1.629 39.645 38.000 0.027 0.000 1.310 305 I HN 0.074 nan 8.210 nan 0.000 0.445 306 R N 5.662 126.156 120.500 -0.011 0.000 2.428 306 R HA 0.687 5.026 4.340 -0.000 0.000 0.294 306 R C -0.867 175.411 176.300 -0.036 0.000 1.000 306 R CA -0.684 55.401 56.100 -0.025 0.000 0.960 306 R CB 2.240 32.513 30.300 -0.045 0.000 1.076 306 R HN 0.534 nan 8.270 nan 0.000 0.475 307 I N 1.930 122.478 120.570 -0.037 0.000 2.533 307 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 307 I C -1.236 174.850 176.117 -0.053 0.000 1.056 307 I CA -0.584 60.688 61.300 -0.048 0.000 1.057 307 I CB 1.613 39.586 38.000 -0.045 0.000 1.240 307 I HN 0.658 nan 8.210 nan 0.000 0.423 308 N N 3.310 121.971 118.700 -0.064 0.000 3.102 308 N HA 0.486 5.226 4.740 -0.000 0.000 0.299 308 N C -1.515 173.950 175.510 -0.074 0.000 1.482 308 N CA -0.487 52.525 53.050 -0.064 0.000 0.785 308 N CB 2.353 40.800 38.487 -0.068 0.000 1.680 308 N HN 0.498 nan 8.380 nan 0.000 0.594 309 T N 0.352 114.861 114.554 -0.076 0.000 3.032 309 T HA 0.541 4.891 4.350 -0.000 0.000 0.312 309 T C -1.310 173.322 174.700 -0.113 0.000 1.078 309 T CA -0.504 61.540 62.100 -0.094 0.000 1.028 309 T CB 0.408 69.214 68.868 -0.103 0.000 1.091 309 T HN 0.288 nan 8.240 nan 0.000 0.457 310 I N 3.882 124.379 120.570 -0.122 0.000 2.297 310 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 310 I C 0.720 176.715 176.117 -0.204 0.000 1.033 310 I CA -0.584 60.625 61.300 -0.151 0.000 1.253 310 I CB 1.564 39.480 38.000 -0.141 0.000 1.396 310 I HN 0.499 nan 8.210 nan 0.000 0.476 311 S N 5.963 121.479 115.700 -0.307 0.000 2.416 311 S HA 0.492 4.962 4.470 -0.000 0.000 0.302 311 S C 0.236 174.708 174.600 -0.214 0.000 1.120 311 S CA -0.657 57.322 58.200 -0.368 0.000 1.067 311 S CB -0.095 62.559 63.200 -0.910 0.000 1.057 311 S HN 0.660 nan 8.310 nan 0.000 0.518 312 A N 4.387 127.130 122.820 -0.128 0.000 2.316 312 A HA 0.730 5.049 4.320 -0.000 0.000 0.284 312 A C 0.966 178.614 177.584 0.107 0.000 1.115 312 A CA -0.228 51.734 52.037 -0.125 0.000 0.812 312 A CB 0.269 18.997 19.000 -0.455 0.000 1.064 312 A HN 0.898 nan 8.150 nan 0.000 0.489 313 G N 0.642 109.526 108.800 0.140 0.000 2.631 313 G HA2 0.476 4.436 3.960 -0.000 0.000 0.271 313 G HA3 0.476 4.436 3.960 -0.000 0.000 0.271 313 G C -2.452 172.611 174.900 0.272 0.000 1.302 313 G CA -0.874 44.363 45.100 0.229 0.000 1.002 313 G HN 0.618 nan 8.290 nan 0.000 0.519 314 P HA 0.415 nan 4.420 nan 0.000 0.290 314 P C -1.129 176.230 177.300 0.098 0.000 1.276 314 P CA -0.445 62.730 63.100 0.127 0.000 0.808 314 P CB 1.883 33.635 31.700 0.087 0.000 0.966 315 L N 2.459 123.690 121.223 0.012 0.000 2.401 315 L HA 0.457 4.797 4.340 -0.000 0.000 0.266 315 L C 0.472 177.270 176.870 -0.120 0.000 0.991 315 L CA -0.777 53.993 54.840 -0.117 0.000 0.818 315 L CB 2.115 43.905 42.059 -0.448 0.000 1.321 315 L HN 0.215 nan 8.230 nan 0.000 0.413 316 K N 2.523 122.865 120.400 -0.097 0.000 3.000 316 K HA 0.181 4.501 4.320 -0.000 0.000 0.265 316 K C 0.100 176.642 176.600 -0.097 0.000 1.260 316 K CA 0.012 56.255 56.287 -0.074 0.000 1.209 316 K CB -0.300 32.174 32.500 -0.042 0.000 1.484 316 K HN 0.768 nan 8.250 nan 0.000 0.283 317 S N -0.241 115.382 115.700 -0.128 0.000 2.626 317 S HA 0.111 4.581 4.470 -0.000 0.000 0.257 317 S C 1.255 175.809 174.600 -0.076 0.000 1.288 317 S CA -0.752 57.371 58.200 -0.128 0.000 0.980 317 S CB 1.385 64.492 63.200 -0.155 0.000 0.975 317 S HN 0.474 nan 8.310 nan 0.000 0.577 318 R N 0.267 120.727 120.500 -0.067 0.000 2.075 318 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 318 R C 2.197 178.481 176.300 -0.025 0.000 1.126 318 R CA 1.652 57.730 56.100 -0.036 0.000 0.963 318 R CB -1.356 28.929 30.300 -0.026 0.000 0.858 318 R HN 0.844 nan 8.270 nan 0.000 0.435 319 A N 0.002 122.799 122.820 -0.037 0.000 2.072 319 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 319 A C 2.098 179.663 177.584 -0.031 0.000 1.156 319 A CA 0.985 53.002 52.037 -0.033 0.000 0.701 319 A CB -0.181 18.789 19.000 -0.050 0.000 0.816 319 A HN 0.415 nan 8.150 nan 0.000 0.458 320 A N -1.273 121.525 122.820 -0.036 0.000 2.067 320 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 320 A C 2.139 179.718 177.584 -0.009 0.000 1.156 320 A CA 1.895 53.916 52.037 -0.027 0.000 0.683 320 A CB -0.781 18.192 19.000 -0.046 0.000 0.808 320 A HN 0.334 nan 8.150 nan 0.000 0.455 321 T N -0.317 114.231 114.554 -0.011 0.000 2.951 321 T HA 0.115 4.464 4.350 -0.000 0.000 0.268 321 T C 2.112 176.820 174.700 0.013 0.000 1.073 321 T CA 1.122 63.224 62.100 0.003 0.000 1.134 321 T CB -0.233 68.634 68.868 -0.001 0.000 0.884 321 T HN 0.543 nan 8.240 nan 0.000 0.479 322 A N 1.128 123.950 122.820 0.004 0.000 1.969 322 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 322 A C 1.008 178.589 177.584 -0.004 0.000 1.169 322 A CA 0.552 52.591 52.037 0.003 0.000 0.635 322 A CB -0.674 18.323 19.000 -0.004 0.000 0.810 322 A HN 0.550 nan 8.150 nan 0.000 0.445 323 I N 1.768 122.330 120.570 -0.012 0.000 2.742 323 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 323 I C 0.628 176.749 176.117 0.006 0.000 1.186 323 I CA 0.253 61.530 61.300 -0.038 0.000 1.417 323 I CB -0.204 37.772 38.000 -0.039 0.000 1.377 323 I HN 0.488 nan 8.210 nan 0.000 0.556 367 T N -2.800 111.702 114.554 -0.087 0.000 0.541 367 T HA -0.307 4.042 4.350 -0.000 0.000 0.774 367 T C -0.057 174.533 174.700 -0.184 0.000 0.992 367 T CA 0.876 62.949 62.100 -0.045 0.000 4.077 367 T CB -1.209 67.663 68.868 0.008 0.000 2.303 367 T HN 0.368 nan 8.240 nan 0.000 0.398 368 F N 0.323 120.207 119.950 -0.111 0.000 2.234 368 F HA 0.249 4.776 4.527 -0.000 0.000 0.296 368 F C 2.511 178.304 175.800 -0.012 0.000 1.089 368 F CA 0.650 58.629 58.000 -0.034 0.000 1.343 368 F CB -0.504 38.514 39.000 0.031 0.000 1.040 368 F HN 0.606 nan 8.300 nan 0.000 0.498 369 I N 0.287 120.927 120.570 0.116 0.000 2.361 369 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 369 I C 1.933 178.039 176.117 -0.018 0.000 1.133 369 I CA 1.610 62.934 61.300 0.041 0.000 1.413 369 I CB -0.545 37.461 38.000 0.010 0.000 1.073 369 I HN 0.024 nan 8.210 nan 0.000 0.424 370 D N -0.848 119.475 120.400 -0.128 0.000 2.144 370 D HA -0.235 4.405 4.640 -0.000 0.000 0.200 370 D C 1.936 178.185 176.300 -0.085 0.000 0.978 370 D CA 1.254 55.167 54.000 -0.145 0.000 0.833 370 D CB -0.306 40.340 40.800 -0.258 0.000 0.961 370 D HN 0.442 nan 8.370 nan 0.000 0.470 371 Y N 2.040 122.134 120.300 -0.343 0.000 2.145 371 Y HA -0.158 4.391 4.550 -0.000 0.000 0.286 371 Y C 2.304 178.257 175.900 0.088 0.000 1.145 371 Y CA 1.603 59.665 58.100 -0.063 0.000 1.148 371 Y CB -0.453 37.925 38.460 -0.138 0.000 0.981 371 Y HN -0.068 nan 8.280 nan 0.000 0.507 372 A N 0.784 123.615 122.820 0.018 0.000 1.873 372 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 372 A C 2.305 179.902 177.584 0.023 0.000 1.193 372 A CA 2.406 54.449 52.037 0.010 0.000 0.629 372 A CB -1.333 17.727 19.000 0.101 0.000 0.826 372 A HN 0.591 nan 8.150 nan 0.000 0.447 373 I N -0.622 119.965 120.570 0.028 0.000 2.361 373 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 373 I C 2.466 178.599 176.117 0.026 0.000 1.133 373 I CA 1.462 62.785 61.300 0.038 0.000 1.413 373 I CB -0.360 37.659 38.000 0.031 0.000 1.073 373 I HN 0.458 nan 8.210 nan 0.000 0.424 374 E N -0.150 120.059 120.200 0.015 0.000 2.076 374 E HA -0.220 4.129 4.350 -0.000 0.000 0.190 374 E C 2.045 178.617 176.600 -0.047 0.000 0.979 374 E CA 1.022 57.422 56.400 0.000 0.000 0.807 374 E CB -0.134 29.605 29.700 0.066 0.000 0.761 374 E HN 0.449 nan 8.360 nan 0.000 0.454 375 Y N 1.451 121.638 120.300 -0.188 0.000 2.145 375 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 375 Y C 2.807 178.714 175.900 0.012 0.000 1.145 375 Y CA 1.891 59.941 58.100 -0.083 0.000 1.148 375 Y CB -0.334 37.997 38.460 -0.214 0.000 0.981 375 Y HN -0.036 nan 8.280 nan 0.000 0.507 376 S N -0.053 115.764 115.700 0.196 0.000 2.353 376 S HA -0.260 4.209 4.470 -0.000 0.000 0.222 376 S C 1.824 176.435 174.600 0.019 0.000 1.035 376 S CA 1.948 60.235 58.200 0.144 0.000 1.025 376 S CB -0.498 62.782 63.200 0.133 0.000 0.902 376 S HN 0.673 nan 8.310 nan 0.000 0.440 377 E N 0.280 120.466 120.200 -0.023 0.000 2.268 377 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 377 E C 2.171 178.676 176.600 -0.159 0.000 0.995 377 E CA 0.620 56.981 56.400 -0.064 0.000 0.836 377 E CB -0.016 29.657 29.700 -0.044 0.000 0.763 377 E HN 0.480 nan 8.360 nan 0.000 0.491 378 K N -0.141 120.082 120.400 -0.296 0.000 2.128 378 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 378 K C 1.007 177.217 176.600 -0.651 0.000 1.050 378 K CA 0.773 56.718 56.287 -0.571 0.000 0.966 378 K CB 0.306 32.258 32.500 -0.914 0.000 0.759 378 K HN 0.125 nan 8.250 nan 0.000 0.454 379 Y N -0.144 119.988 120.300 -0.280 0.000 2.444 379 Y HA 0.354 4.904 4.550 -0.000 0.000 0.249 379 Y C 0.544 176.380 175.900 -0.107 0.000 1.134 379 Y CA -0.467 57.472 58.100 -0.268 0.000 1.261 379 Y CB 0.364 38.493 38.460 -0.552 0.000 1.143 379 Y HN -0.062 nan 8.280 nan 0.000 0.523 380 A N 1.196 124.045 122.820 0.047 0.000 2.407 380 A HA 0.256 4.576 4.320 -0.000 0.000 0.248 380 A C -1.403 176.195 177.584 0.023 0.000 1.082 380 A CA -1.068 51.002 52.037 0.056 0.000 0.785 380 A CB 0.091 19.123 19.000 0.055 0.000 1.020 380 A HN 0.096 nan 8.150 nan 0.000 0.489 381 P HA -0.086 nan 4.420 nan 0.000 0.216 381 P C -0.079 177.221 177.300 0.001 0.000 1.153 381 P CA 0.920 64.025 63.100 0.009 0.000 0.858 381 P CB 0.047 31.750 31.700 0.005 0.000 0.789 382 L N -0.281 120.944 121.223 0.003 0.000 2.262 382 L HA 0.244 4.584 4.340 -0.000 0.000 0.288 382 L C 1.257 178.126 176.870 -0.003 0.000 1.035 382 L CA 0.127 54.967 54.840 0.001 0.000 0.820 382 L CB 0.455 42.518 42.059 0.007 0.000 1.204 382 L HN -0.164 nan 8.230 nan 0.000 0.424 383 R N 1.423 121.914 120.500 -0.014 0.000 2.320 383 R HA 0.073 4.413 4.340 -0.000 0.000 0.211 383 R C 0.420 176.709 176.300 -0.019 0.000 0.931 383 R CA -0.090 55.994 56.100 -0.027 0.000 1.071 383 R CB 0.307 30.579 30.300 -0.046 0.000 1.025 383 R HN 0.679 nan 8.270 nan 0.000 0.495 384 Q N 1.256 121.053 119.800 -0.005 0.000 2.421 384 Q HA 0.035 4.375 4.340 -0.000 0.000 0.255 384 Q C -0.522 175.484 176.000 0.011 0.000 1.013 384 Q CA -0.048 55.757 55.803 0.003 0.000 0.895 384 Q CB 0.794 29.538 28.738 0.009 0.000 1.271 384 Q HN -0.126 nan 8.270 nan 0.000 0.460 385 K N 1.986 122.394 120.400 0.013 0.000 2.379 385 K HA 0.089 4.409 4.320 -0.000 0.000 0.284 385 K C -0.695 175.928 176.600 0.038 0.000 1.044 385 K CA -0.472 55.828 56.287 0.021 0.000 0.974 385 K CB 0.423 32.933 32.500 0.017 0.000 0.962 385 K HN 0.611 nan 8.250 nan 0.000 0.474 386 L N 6.822 128.077 121.223 0.053 0.000 2.369 386 L HA 0.201 4.541 4.340 -0.000 0.000 0.279 386 L C -1.027 175.896 176.870 0.090 0.000 1.108 386 L CA 0.263 55.152 54.840 0.082 0.000 0.852 386 L CB 0.232 42.358 42.059 0.111 0.000 1.169 386 L HN 0.525 nan 8.230 nan 0.000 0.452 387 L N 4.349 125.631 121.223 0.097 0.000 2.325 387 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 387 L C 1.456 178.419 176.870 0.155 0.000 1.023 387 L CA -0.349 54.546 54.840 0.093 0.000 0.811 387 L CB 1.728 43.830 42.059 0.073 0.000 1.249 387 L HN 0.786 nan 8.230 nan 0.000 0.431 388 S N -0.610 115.167 115.700 0.129 0.000 2.400 388 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 388 S C 1.612 176.355 174.600 0.238 0.000 1.025 388 S CA 1.550 59.894 58.200 0.241 0.000 0.993 388 S CB -0.697 62.544 63.200 0.068 0.000 0.808 388 S HN 0.872 nan 8.310 nan 0.000 0.478 389 T N -0.487 114.155 114.554 0.147 0.000 3.007 389 T HA -0.030 4.320 4.350 -0.000 0.000 0.270 389 T C 1.222 175.976 174.700 0.091 0.000 1.107 389 T CA 1.052 63.215 62.100 0.105 0.000 1.118 389 T CB -0.473 68.442 68.868 0.078 0.000 0.889 389 T HN 0.292 nan 8.240 nan 0.000 0.506 390 D N 1.474 121.936 120.400 0.103 0.000 2.097 390 D HA -0.001 4.639 4.640 -0.000 0.000 0.195 390 D C 1.936 178.278 176.300 0.071 0.000 0.989 390 D CA 0.767 54.815 54.000 0.080 0.000 0.827 390 D CB -0.263 40.587 40.800 0.084 0.000 0.966 390 D HN 0.343 nan 8.370 nan 0.000 0.456 391 I N 1.369 121.995 120.570 0.093 0.000 2.142 391 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 391 I C 2.624 178.763 176.117 0.036 0.000 1.078 391 I CA 1.383 62.690 61.300 0.011 0.000 1.343 391 I CB -0.991 36.922 38.000 -0.144 0.000 1.046 391 I HN 0.008 nan 8.210 nan 0.000 0.405 392 G N 0.128 108.978 108.800 0.083 0.000 2.649 392 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.220 392 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.220 392 G C 1.773 176.700 174.900 0.044 0.000 1.189 392 G CA 1.840 46.975 45.100 0.059 0.000 0.777 392 G HN 0.526 nan 8.290 nan 0.000 0.602 393 S N -0.338 115.392 115.700 0.050 0.000 2.453 393 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 393 S C 2.211 176.865 174.600 0.090 0.000 1.005 393 S CA 1.279 59.513 58.200 0.056 0.000 0.949 393 S CB 0.024 63.248 63.200 0.041 0.000 0.774 393 S HN 0.164 nan 8.310 nan 0.000 0.510 394 V N 2.188 122.153 119.914 0.085 0.000 2.346 394 V HA 0.047 4.167 4.120 -0.000 0.000 0.244 394 V C 3.160 179.341 176.094 0.145 0.000 1.037 394 V CA 1.346 63.731 62.300 0.141 0.000 1.029 394 V CB -1.461 30.416 31.823 0.091 0.000 0.663 394 V HN 0.620 nan 8.190 nan 0.000 0.454 395 A N -0.209 122.644 122.820 0.056 0.000 1.917 395 A HA -0.289 4.030 4.320 -0.000 0.000 0.219 395 A C 2.567 180.160 177.584 0.014 0.000 1.182 395 A CA 2.482 54.525 52.037 0.011 0.000 0.633 395 A CB -0.953 18.041 19.000 -0.010 0.000 0.819 395 A HN 0.483 nan 8.150 nan 0.000 0.448 396 S N -1.277 114.448 115.700 0.042 0.000 2.359 396 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 396 S C 1.792 176.435 174.600 0.071 0.000 1.039 396 S CA 1.918 60.143 58.200 0.042 0.000 1.042 396 S CB -0.590 62.640 63.200 0.050 0.000 0.915 396 S HN 0.736 nan 8.310 nan 0.000 0.439 397 F N 2.001 121.943 119.950 -0.013 0.000 2.120 397 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 397 F C 1.758 177.552 175.800 -0.010 0.000 1.095 397 F CA 1.657 59.651 58.000 -0.010 0.000 1.249 397 F CB -0.678 38.317 39.000 -0.008 0.000 0.995 397 F HN 0.241 nan 8.300 nan 0.000 0.480 398 L N -0.297 120.681 121.223 -0.408 0.000 2.156 398 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 398 L C 2.381 179.068 176.870 -0.305 0.000 1.095 398 L CA 0.773 55.299 54.840 -0.523 0.000 0.770 398 L CB -0.558 41.344 42.059 -0.260 0.000 0.914 398 L HN 0.201 nan 8.230 nan 0.000 0.439 399 L N -0.768 120.351 121.223 -0.173 0.000 2.478 399 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 399 L C 1.637 178.450 176.870 -0.096 0.000 1.140 399 L CA -0.025 54.750 54.840 -0.108 0.000 0.842 399 L CB -0.235 41.787 42.059 -0.062 0.000 0.953 399 L HN 0.316 nan 8.230 nan 0.000 0.452 400 S N -1.207 114.424 115.700 -0.114 0.000 2.713 400 S HA 0.223 4.693 4.470 -0.000 0.000 0.277 400 S C 1.254 175.801 174.600 -0.089 0.000 1.168 400 S CA -0.728 57.432 58.200 -0.067 0.000 0.994 400 S CB 1.115 64.310 63.200 -0.009 0.000 1.054 400 S HN 0.021 nan 8.310 nan 0.000 0.555 401 R N 0.475 120.953 120.500 -0.036 0.000 2.236 401 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 401 R C 1.658 177.949 176.300 -0.014 0.000 1.036 401 R CA 0.488 56.571 56.100 -0.028 0.000 1.001 401 R CB -0.967 29.331 30.300 -0.005 0.000 0.896 401 R HN 0.688 nan 8.270 nan 0.000 0.464 402 E N 0.492 120.708 120.200 0.026 0.000 2.273 402 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 402 E C 1.119 177.785 176.600 0.110 0.000 1.002 402 E CA 1.403 57.890 56.400 0.144 0.000 0.828 402 E CB -0.120 29.802 29.700 0.369 0.000 0.747 402 E HN 0.295 nan 8.360 nan 0.000 0.491 403 S N -0.211 115.379 115.700 -0.183 0.000 2.601 403 S HA 0.145 4.615 4.470 -0.000 0.000 0.244 403 S C 1.363 175.870 174.600 -0.155 0.000 1.001 403 S CA -0.467 57.539 58.200 -0.324 0.000 0.984 403 S CB 0.116 62.787 63.200 -0.882 0.000 0.842 403 S HN 0.269 nan 8.310 nan 0.000 0.474 404 R N 0.862 121.319 120.500 -0.073 0.000 2.249 404 R HA 0.071 4.410 4.340 -0.000 0.000 0.230 404 R C 1.453 177.738 176.300 -0.025 0.000 1.121 404 R CA 1.463 57.537 56.100 -0.044 0.000 0.997 404 R CB -0.516 29.773 30.300 -0.018 0.000 0.867 404 R HN 0.430 nan 8.270 nan 0.000 0.465 405 A N 0.917 123.730 122.820 -0.012 0.000 2.390 405 A HA 0.346 4.666 4.320 -0.000 0.000 0.232 405 A C 0.510 178.096 177.584 0.003 0.000 1.233 405 A CA -0.491 51.548 52.037 0.003 0.000 0.907 405 A CB 0.342 19.353 19.000 0.019 0.000 0.967 405 A HN 0.209 nan 8.150 nan 0.000 0.512 406 I N 0.315 120.875 120.570 -0.016 0.000 2.336 406 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 406 I C 0.027 176.123 176.117 -0.034 0.000 0.991 406 I CA -0.189 61.101 61.300 -0.016 0.000 1.227 406 I CB 1.808 39.796 38.000 -0.021 0.000 1.366 406 I HN 0.025 nan 8.210 nan 0.000 0.466 407 T N 3.298 117.842 114.554 -0.017 0.000 2.932 407 T HA 0.537 4.887 4.350 -0.000 0.000 0.318 407 T C 0.416 175.110 174.700 -0.010 0.000 1.265 407 T CA 0.321 62.409 62.100 -0.019 0.000 1.036 407 T CB 1.513 70.374 68.868 -0.011 0.000 1.209 407 T HN 0.991 nan 8.240 nan 0.000 0.484 408 G N 2.493 111.283 108.800 -0.017 0.000 2.184 408 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.264 408 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.264 408 G C -0.013 174.878 174.900 -0.015 0.000 0.975 408 G CA 0.330 45.421 45.100 -0.014 0.000 0.642 408 G HN 0.772 nan 8.290 nan 0.000 0.536 409 Q N 0.785 120.577 119.800 -0.013 0.000 2.259 409 Q HA 0.466 4.806 4.340 -0.000 0.000 0.249 409 Q C 0.010 176.000 176.000 -0.018 0.000 0.914 409 Q CA 0.001 55.803 55.803 -0.002 0.000 0.904 409 Q CB 1.169 29.915 28.738 0.014 0.000 1.213 409 Q HN 0.206 nan 8.270 nan 0.000 0.428 410 T N 3.518 118.066 114.554 -0.010 0.000 2.727 410 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 410 T C 0.366 175.065 174.700 -0.001 0.000 0.915 410 T CA -0.298 61.772 62.100 -0.050 0.000 1.066 410 T CB 0.075 68.903 68.868 -0.068 0.000 0.891 410 T HN 0.247 nan 8.240 nan 0.000 0.516 411 I N 4.188 124.738 120.570 -0.033 0.000 2.321 411 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 411 I C -0.101 176.010 176.117 -0.011 0.000 0.998 411 I CA -0.918 60.405 61.300 0.038 0.000 1.227 411 I CB 0.608 38.637 38.000 0.048 0.000 1.368 411 I HN 0.619 nan 8.210 nan 0.000 0.466 412 Y N 5.055 125.343 120.300 -0.020 0.000 2.365 412 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 412 Y C 0.436 176.317 175.900 -0.031 0.000 1.016 412 Y CA -0.332 57.744 58.100 -0.039 0.000 1.196 412 Y CB 1.237 39.654 38.460 -0.072 0.000 1.167 412 Y HN 0.223 nan 8.280 nan 0.000 0.509 413 V N 4.753 124.705 119.914 0.065 0.000 2.305 413 V HA 0.229 4.348 4.120 -0.000 0.000 0.275 413 V C -0.522 175.604 176.094 0.054 0.000 1.020 413 V CA -0.481 61.843 62.300 0.040 0.000 0.811 413 V CB 0.944 32.760 31.823 -0.010 0.000 1.031 413 V HN 0.938 nan 8.190 nan 0.000 0.439 414 D N 2.886 123.334 120.400 0.081 0.000 2.912 414 D HA 0.008 4.648 4.640 -0.000 0.000 0.297 414 D C 0.364 176.710 176.300 0.076 0.000 1.636 414 D CA -0.309 53.749 54.000 0.098 0.000 0.868 414 D CB -0.555 40.323 40.800 0.131 0.000 1.484 414 D HN 0.318 nan 8.370 nan 0.000 0.423 415 N N 0.864 119.598 118.700 0.056 0.000 2.753 415 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 415 N C 1.266 176.790 175.510 0.023 0.000 1.097 415 N CA 1.774 54.847 53.050 0.038 0.000 0.786 415 N CB -1.608 36.905 38.487 0.043 0.000 1.137 415 N HN 0.924 nan 8.380 nan 0.000 0.566 416 G N -0.193 108.615 108.800 0.013 0.000 2.148 416 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 416 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 416 G C 0.849 175.728 174.900 -0.035 0.000 0.981 416 G CA 0.482 45.567 45.100 -0.025 0.000 0.670 416 G HN 0.442 nan 8.290 nan 0.000 0.528 417 L N 0.859 122.081 121.223 -0.001 0.000 2.043 417 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 417 L C 2.849 179.684 176.870 -0.059 0.000 1.075 417 L CA 3.059 57.915 54.840 0.025 0.000 0.752 417 L CB -0.587 41.525 42.059 0.088 0.000 0.891 417 L HN 0.745 nan 8.230 nan 0.000 0.432 418 N N 0.741 119.310 118.700 -0.218 0.000 2.430 418 N HA -0.255 4.485 4.740 -0.000 0.000 0.186 418 N C 1.636 176.960 175.510 -0.311 0.000 1.032 418 N CA 1.727 54.492 53.050 -0.475 0.000 0.893 418 N CB -0.751 37.139 38.487 -0.995 0.000 0.957 418 N HN 0.663 nan 8.380 nan 0.000 0.442 419 I N -3.841 116.612 120.570 -0.195 0.000 3.059 419 I HA 0.143 4.313 4.170 -0.000 0.000 0.270 419 I C 0.245 176.345 176.117 -0.029 0.000 1.238 419 I CA 0.002 61.229 61.300 -0.122 0.000 1.478 419 I CB -0.139 37.803 38.000 -0.097 0.000 1.097 419 I HN -0.019 nan 8.210 nan 0.000 0.455 420 M N 0.767 120.375 119.600 0.014 0.000 2.211 420 M HA 0.140 4.620 4.480 -0.000 0.000 0.356 420 M C 0.394 176.799 176.300 0.176 0.000 1.216 420 M CA -0.102 55.254 55.300 0.092 0.000 1.134 420 M CB 0.824 33.490 32.600 0.110 0.000 1.564 420 M HN 0.165 nan 8.290 nan 0.000 0.463 421 F N 3.286 123.237 119.950 0.002 0.000 2.289 421 F HA 0.352 4.879 4.527 -0.000 0.000 0.280 421 F C 0.164 175.969 175.800 0.008 0.000 1.045 421 F CA 0.519 58.522 58.000 0.005 0.000 1.236 421 F CB 0.254 39.253 39.000 -0.002 0.000 1.116 421 F HN 0.358 nan 8.300 nan 0.000 0.550 422 L N 2.859 124.080 121.223 -0.004 0.000 2.322 422 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 422 L C -2.122 174.695 176.870 -0.089 0.000 1.014 422 L CA -2.038 52.697 54.840 -0.176 0.000 0.815 422 L CB 1.228 43.110 42.059 -0.295 0.000 1.247 422 L HN -0.015 nan 8.230 nan 0.000 0.421 423 P HA -0.031 nan 4.420 nan 0.000 0.260 423 P C -0.282 176.935 177.300 -0.138 0.000 1.172 423 P CA -0.110 62.814 63.100 -0.292 0.000 0.760 423 P CB 0.455 31.800 31.700 -0.591 0.000 0.773 424 D N 0.493 120.877 120.400 -0.027 0.000 2.309 424 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 424 D C 0.454 176.770 176.300 0.026 0.000 0.968 424 D CA 1.048 55.057 54.000 0.014 0.000 0.882 424 D CB -0.194 40.635 40.800 0.049 0.000 0.918 424 D HN 0.413 nan 8.370 nan 0.000 0.503 425 D N 0.000 120.436 120.400 0.060 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.056 54.000 0.094 0.000 0.868 425 D CB 0.000 40.923 40.800 0.205 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683