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 1zxb_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 SRAATAINKX 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 0.000 176.594 176.600 -0.010 0.000 1.382 97 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 97 E CB 0.000 29.701 29.700 0.002 0.000 0.812 98 D N 2.601 122.987 120.400 -0.022 0.000 2.696 98 D HA 0.489 5.129 4.640 -0.000 0.000 0.251 98 D C -0.439 175.835 176.300 -0.044 0.000 1.188 98 D CA -0.373 53.612 54.000 -0.026 0.000 0.876 98 D CB 1.353 42.137 40.800 -0.026 0.000 1.334 98 D HN 0.244 nan 8.370 nan 0.000 0.540 99 I N 1.490 122.039 120.570 -0.034 0.000 2.433 99 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 99 I C -0.071 176.031 176.117 -0.024 0.000 1.001 99 I CA -0.772 60.498 61.300 -0.050 0.000 1.119 99 I CB 1.641 39.615 38.000 -0.045 0.000 1.289 99 I HN 0.271 nan 8.210 nan 0.000 0.438 100 C N 6.819 126.091 119.300 -0.046 0.000 2.507 100 C HA 0.635 5.095 4.460 -0.000 0.000 0.319 100 C C -0.602 174.406 174.990 0.030 0.000 1.208 100 C CA -0.636 58.369 59.018 -0.021 0.000 1.619 100 C CB 1.156 28.854 27.740 -0.071 0.000 2.230 100 C HN 0.737 nan 8.230 nan 0.000 0.492 101 F N 6.286 126.169 119.950 -0.111 0.000 2.427 101 F HA 0.736 5.263 4.527 -0.000 0.000 0.346 101 F C -0.488 175.206 175.800 -0.177 0.000 1.120 101 F CA -0.669 57.249 58.000 -0.137 0.000 1.033 101 F CB 0.719 39.645 39.000 -0.123 0.000 1.126 101 F HN 0.485 nan 8.300 nan 0.000 0.462 102 I N 6.510 126.595 120.570 -0.807 0.000 2.354 102 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 102 I C -0.364 175.176 176.117 -0.962 0.000 1.007 102 I CA -0.709 60.210 61.300 -0.636 0.000 1.167 102 I CB 1.498 39.384 38.000 -0.191 0.000 1.320 102 I HN 0.721 nan 8.210 nan 0.000 0.458 103 A N 4.925 127.210 122.820 -0.892 0.000 2.276 103 A HA 0.699 5.019 4.320 -0.000 0.000 0.300 103 A C 0.667 178.047 177.584 -0.340 0.000 1.235 103 A CA 0.004 51.612 52.037 -0.715 0.000 0.867 103 A CB 0.376 19.027 19.000 -0.581 0.000 1.137 103 A HN 1.103 nan 8.150 nan 0.000 0.527 104 G N 1.744 110.427 108.800 -0.194 0.000 2.970 104 G HA2 0.125 4.085 3.960 -0.000 0.000 0.249 104 G HA3 0.125 4.085 3.960 -0.000 0.000 0.249 104 G C -0.496 174.297 174.900 -0.179 0.000 1.113 104 G CA 0.027 45.037 45.100 -0.150 0.000 1.119 104 G HN 2.150 nan 8.290 nan 0.000 0.552 105 I N -1.317 119.111 120.570 -0.236 0.000 2.647 105 I HA 0.954 5.124 4.170 -0.000 0.000 0.295 105 I C 0.653 176.538 176.117 -0.386 0.000 1.078 105 I CA -0.567 60.545 61.300 -0.314 0.000 1.048 105 I CB 2.259 39.998 38.000 -0.435 0.000 1.239 105 I HN 0.306 nan 8.210 nan 0.000 0.421 106 G N 3.093 111.732 108.800 -0.268 0.000 2.958 106 G HA2 0.417 4.377 3.960 -0.000 0.000 0.225 106 G HA3 0.417 4.377 3.960 -0.000 0.000 0.225 106 G C -0.396 174.493 174.900 -0.019 0.000 1.036 106 G CA 0.678 45.681 45.100 -0.161 0.000 0.880 106 G HN 0.844 nan 8.290 nan 0.000 0.557 107 D N -2.340 117.977 120.400 -0.138 0.000 2.970 107 D HA 0.333 4.973 4.640 -0.000 0.000 0.344 107 D C 0.559 176.543 176.300 -0.527 0.000 1.365 107 D CA 0.253 54.111 54.000 -0.238 0.000 0.910 107 D CB 0.183 40.894 40.800 -0.148 0.000 1.445 107 D HN -0.052 nan 8.370 nan 0.000 0.532 108 T N -3.544 110.524 114.554 -0.810 0.000 3.092 108 T HA 0.220 4.570 4.350 -0.000 0.000 0.258 108 T C 0.133 174.523 174.700 -0.517 0.000 1.031 108 T CA -0.312 61.079 62.100 -1.182 0.000 0.925 108 T CB -0.489 67.214 68.868 -1.941 0.000 1.036 108 T HN 0.329 nan 8.240 nan 0.000 0.544 109 N N 1.395 119.914 118.700 -0.302 0.000 2.336 109 N HA 0.190 4.930 4.740 -0.000 0.000 0.189 109 N C 0.934 176.357 175.510 -0.145 0.000 1.113 109 N CA 0.083 53.028 53.050 -0.175 0.000 0.858 109 N CB 0.711 39.116 38.487 -0.138 0.000 0.970 109 N HN 0.608 nan 8.380 nan 0.000 0.471 110 G N -0.772 107.961 108.800 -0.111 0.000 2.613 110 G HA2 0.275 4.235 3.960 -0.000 0.000 0.303 110 G HA3 0.275 4.235 3.960 -0.000 0.000 0.303 110 G C 0.022 174.884 174.900 -0.062 0.000 1.312 110 G CA -0.344 44.694 45.100 -0.104 0.000 1.036 110 G HN -0.027 nan 8.290 nan 0.000 0.513 111 Y N 0.512 120.827 120.300 0.025 0.000 2.395 111 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 111 Y C 2.839 178.755 175.900 0.026 0.000 1.123 111 Y CA 1.080 59.198 58.100 0.030 0.000 1.227 111 Y CB -0.407 38.060 38.460 0.011 0.000 1.012 111 Y HN 0.536 nan 8.280 nan 0.000 0.552 112 G N -0.144 108.747 108.800 0.152 0.000 2.491 112 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 112 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 112 G C 1.717 176.684 174.900 0.112 0.000 1.180 112 G CA 0.816 45.958 45.100 0.070 0.000 0.774 112 G HN 0.553 nan 8.290 nan 0.000 0.562 113 W N 1.846 123.104 121.300 -0.069 0.000 2.335 113 W HA -0.133 4.526 4.660 -0.000 0.000 0.311 113 W C 2.470 179.006 176.519 0.028 0.000 1.213 113 W CA 1.743 59.060 57.345 -0.047 0.000 1.274 113 W CB -0.585 28.804 29.460 -0.118 0.000 1.148 113 W HN 0.256 nan 8.180 nan 0.000 0.498 114 G N 1.260 110.156 108.800 0.159 0.000 2.529 114 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 114 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 114 G C 1.515 176.420 174.900 0.009 0.000 1.177 114 G CA 1.785 46.942 45.100 0.095 0.000 0.773 114 G HN 0.322 nan 8.290 nan 0.000 0.573 115 I N 1.480 122.073 120.570 0.038 0.000 2.208 115 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 115 I C 3.304 179.377 176.117 -0.074 0.000 1.097 115 I CA 1.098 62.393 61.300 -0.008 0.000 1.363 115 I CB -0.296 37.705 38.000 0.002 0.000 1.051 115 I HN 0.269 nan 8.210 nan 0.000 0.413 116 A N 0.678 123.428 122.820 -0.116 0.000 1.902 116 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 116 A C 2.347 179.762 177.584 -0.282 0.000 1.181 116 A CA 1.644 53.570 52.037 -0.185 0.000 0.623 116 A CB -0.449 18.469 19.000 -0.137 0.000 0.818 116 A HN 0.304 nan 8.150 nan 0.000 0.443 117 K N -0.583 119.595 120.400 -0.370 0.000 2.026 117 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 117 K C 1.973 178.489 176.600 -0.139 0.000 1.048 117 K CA 1.440 57.558 56.287 -0.283 0.000 0.929 117 K CB -0.104 32.248 32.500 -0.247 0.000 0.713 117 K HN 0.358 nan 8.250 nan 0.000 0.439 118 E N 0.801 120.945 120.200 -0.094 0.000 2.150 118 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 118 E C 2.049 178.619 176.600 -0.049 0.000 0.985 118 E CA 0.771 57.143 56.400 -0.047 0.000 0.814 118 E CB -0.043 29.647 29.700 -0.016 0.000 0.752 118 E HN 0.316 nan 8.360 nan 0.000 0.466 119 L N 0.355 121.535 121.223 -0.072 0.000 2.056 119 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 119 L C 2.528 179.353 176.870 -0.075 0.000 1.078 119 L CA 0.807 55.605 54.840 -0.071 0.000 0.749 119 L CB -0.390 41.614 42.059 -0.091 0.000 0.901 119 L HN 0.026 nan 8.230 nan 0.000 0.433 120 S N -0.181 115.459 115.700 -0.100 0.000 2.359 120 S HA -0.275 4.195 4.470 -0.000 0.000 0.223 120 S C 1.980 176.548 174.600 -0.054 0.000 1.039 120 S CA 1.514 59.662 58.200 -0.087 0.000 1.042 120 S CB -0.258 62.880 63.200 -0.105 0.000 0.915 120 S HN 0.276 nan 8.310 nan 0.000 0.439 121 K N 0.665 121.037 120.400 -0.046 0.000 2.242 121 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 121 K C 1.217 177.806 176.600 -0.018 0.000 1.045 121 K CA 1.171 57.444 56.287 -0.025 0.000 0.930 121 K CB -0.043 32.446 32.500 -0.018 0.000 0.726 121 K HN 0.258 nan 8.250 nan 0.000 0.462 122 R N 0.295 120.781 120.500 -0.023 0.000 2.552 122 R HA 0.119 4.459 4.340 -0.000 0.000 0.314 122 R C -0.376 175.911 176.300 -0.022 0.000 1.041 122 R CA -0.065 56.025 56.100 -0.016 0.000 1.076 122 R CB 0.249 30.543 30.300 -0.009 0.000 1.290 122 R HN 0.240 nan 8.270 nan 0.000 0.563 123 N N 0.594 119.276 118.700 -0.030 0.000 2.735 123 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 123 N C -0.366 175.119 175.510 -0.042 0.000 1.083 123 N CA 1.073 54.104 53.050 -0.032 0.000 0.703 123 N CB -1.507 36.968 38.487 -0.020 0.000 1.005 123 N HN 0.189 nan 8.380 nan 0.000 0.550 124 V N -0.553 119.328 119.914 -0.056 0.000 2.394 124 V HA 0.415 4.535 4.120 -0.000 0.000 0.282 124 V C 0.462 176.496 176.094 -0.100 0.000 1.031 124 V CA -0.787 61.472 62.300 -0.068 0.000 0.881 124 V CB 1.240 33.025 31.823 -0.063 0.000 0.982 124 V HN 0.058 nan 8.190 nan 0.000 0.451 125 K N 6.970 127.305 120.400 -0.108 0.000 2.447 125 K HA 0.367 4.687 4.320 -0.000 0.000 0.281 125 K C -0.282 176.199 176.600 -0.200 0.000 1.031 125 K CA 0.292 56.488 56.287 -0.153 0.000 1.019 125 K CB 0.168 32.570 32.500 -0.163 0.000 0.918 125 K HN 0.648 nan 8.250 nan 0.000 0.476 126 I N 5.592 125.999 120.570 -0.272 0.000 2.330 126 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 126 I C 0.026 175.862 176.117 -0.468 0.000 1.001 126 I CA -0.536 60.533 61.300 -0.385 0.000 1.193 126 I CB 0.752 38.437 38.000 -0.526 0.000 1.345 126 I HN 0.460 nan 8.210 nan 0.000 0.461 127 I N 6.218 126.610 120.570 -0.297 0.000 2.321 127 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 127 I C -0.475 175.618 176.117 -0.041 0.000 0.998 127 I CA -0.486 60.740 61.300 -0.123 0.000 1.227 127 I CB 0.945 39.017 38.000 0.121 0.000 1.368 127 I HN 0.222 nan 8.210 nan 0.000 0.466 128 F N 3.654 123.640 119.950 0.060 0.000 2.404 128 F HA 0.493 5.020 4.527 -0.000 0.000 0.345 128 F C 0.984 176.824 175.800 0.067 0.000 1.110 128 F CA -1.213 56.754 58.000 -0.056 0.000 1.130 128 F CB 1.490 40.446 39.000 -0.074 0.000 1.129 128 F HN 0.389 nan 8.300 nan 0.000 0.500 129 G N 5.356 114.183 108.800 0.045 0.000 2.547 129 G HA2 0.557 4.517 3.960 -0.000 0.000 0.327 129 G HA3 0.557 4.517 3.960 -0.000 0.000 0.327 129 G C -0.784 174.226 174.900 0.183 0.000 1.118 129 G CA -0.394 44.802 45.100 0.161 0.000 1.022 129 G HN 0.336 nan 8.290 nan 0.000 0.464 130 I N 1.843 122.587 120.570 0.289 0.000 2.392 130 I HA 0.313 4.483 4.170 -0.000 0.000 0.295 130 I C -0.232 176.094 176.117 0.348 0.000 0.985 130 I CA -1.923 59.493 61.300 0.193 0.000 1.221 130 I CB 1.475 39.537 38.000 0.103 0.000 1.366 130 I HN 0.474 nan 8.210 nan 0.000 0.467 131 W N 9.063 130.397 121.300 0.058 0.000 2.251 131 W HA 0.261 4.921 4.660 -0.000 0.000 0.327 131 W C -1.771 174.712 176.519 -0.060 0.000 1.361 131 W CA -1.498 55.849 57.345 0.003 0.000 1.234 131 W CB 0.519 29.965 29.460 -0.024 0.000 1.212 131 W HN 0.385 nan 8.180 nan 0.000 0.557 132 P HA -0.123 nan 4.420 nan 0.000 0.218 132 P C -1.345 175.534 177.300 -0.703 0.000 1.149 132 P CA 2.018 64.710 63.100 -0.681 0.000 0.817 132 P CB -0.536 30.366 31.700 -1.329 0.000 0.785 133 P HA -0.163 nan 4.420 nan 0.000 0.216 133 P C 1.442 178.579 177.300 -0.271 0.000 1.157 133 P CA 1.546 64.260 63.100 -0.642 0.000 0.880 133 P CB -0.560 30.564 31.700 -0.959 0.000 0.791 134 V N -5.102 114.736 119.914 -0.128 0.000 3.596 134 V HA 0.105 4.225 4.120 -0.000 0.000 0.289 134 V C 1.928 178.095 176.094 0.122 0.000 1.336 134 V CA 0.034 62.361 62.300 0.045 0.000 1.137 134 V CB -1.590 30.308 31.823 0.126 0.000 0.966 134 V HN 0.012 nan 8.190 nan 0.000 0.428 135 Y N 2.385 122.668 120.300 -0.027 0.000 2.153 135 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 135 Y C 2.223 178.202 175.900 0.131 0.000 1.127 135 Y CA 2.456 60.586 58.100 0.050 0.000 1.131 135 Y CB -0.252 38.190 38.460 -0.029 0.000 0.995 135 Y HN 0.323 nan 8.280 nan 0.000 0.505 136 N N -0.109 118.712 118.700 0.202 0.000 2.188 136 N HA -0.163 4.576 4.740 -0.000 0.000 0.184 136 N C 1.537 177.062 175.510 0.025 0.000 1.018 136 N CA 1.441 54.555 53.050 0.107 0.000 0.858 136 N CB -0.171 38.404 38.487 0.148 0.000 0.989 136 N HN 0.235 nan 8.380 nan 0.000 0.426 137 I N 0.131 120.732 120.570 0.053 0.000 2.163 137 I HA -0.233 3.936 4.170 -0.000 0.000 0.243 137 I C 1.776 177.930 176.117 0.061 0.000 1.085 137 I CA 1.108 62.435 61.300 0.045 0.000 1.347 137 I CB -0.597 37.439 38.000 0.060 0.000 1.044 137 I HN 0.140 nan 8.210 nan 0.000 0.408 138 F N 0.091 120.021 119.950 -0.032 0.000 2.171 138 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 138 F C 2.387 178.199 175.800 0.021 0.000 1.090 138 F CA 1.471 59.492 58.000 0.035 0.000 1.293 138 F CB -0.080 38.909 39.000 -0.018 0.000 1.013 138 F HN -0.036 nan 8.300 nan 0.000 0.486 139 M N 0.155 119.735 119.600 -0.032 0.000 2.123 139 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 139 M C 2.217 178.481 176.300 -0.059 0.000 1.069 139 M CA 1.442 56.716 55.300 -0.043 0.000 1.133 139 M CB -1.369 31.170 32.600 -0.100 0.000 1.356 139 M HN 0.088 nan 8.290 nan 0.000 0.415 140 K N 0.560 120.912 120.400 -0.081 0.000 2.034 140 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 140 K C 1.842 178.321 176.600 -0.202 0.000 1.051 140 K CA 1.673 57.898 56.287 -0.102 0.000 0.931 140 K CB -0.061 32.397 32.500 -0.070 0.000 0.715 140 K HN 0.314 nan 8.250 nan 0.000 0.446 141 N N -0.331 118.191 118.700 -0.297 0.000 2.069 141 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 141 N C 1.793 176.837 175.510 -0.777 0.000 1.031 141 N CA 1.464 54.157 53.050 -0.595 0.000 0.852 141 N CB -0.434 37.567 38.487 -0.809 0.000 1.018 141 N HN 0.275 nan 8.380 nan 0.000 0.423 142 Y N 2.240 122.085 120.300 -0.759 0.000 2.089 142 Y HA -0.180 4.370 4.550 -0.000 0.000 0.282 142 Y C 2.595 178.328 175.900 -0.278 0.000 1.139 142 Y CA 1.745 59.542 58.100 -0.506 0.000 1.123 142 Y CB -0.526 37.773 38.460 -0.269 0.000 0.980 142 Y HN -0.065 nan 8.280 nan 0.000 0.493 143 K N 0.091 120.329 120.400 -0.270 0.000 2.034 143 K HA -0.273 4.047 4.320 -0.000 0.000 0.214 143 K C 1.644 178.076 176.600 -0.280 0.000 1.051 143 K CA 2.125 58.250 56.287 -0.271 0.000 0.931 143 K CB -0.382 32.048 32.500 -0.117 0.000 0.715 143 K HN 0.315 nan 8.250 nan 0.000 0.446 144 N N -0.003 118.541 118.700 -0.261 0.000 2.585 144 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 144 N C 0.722 176.074 175.510 -0.263 0.000 1.102 144 N CA 1.304 54.213 53.050 -0.235 0.000 0.920 144 N CB -0.028 38.327 38.487 -0.219 0.000 0.963 144 N HN 0.565 nan 8.380 nan 0.000 0.447 145 G N 0.729 109.323 108.800 -0.343 0.000 2.198 145 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.257 145 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.257 145 G C 0.977 175.719 174.900 -0.264 0.000 1.042 145 G CA 0.220 45.150 45.100 -0.283 0.000 0.791 145 G HN 0.218 nan 8.290 nan 0.000 0.502 146 K N -0.799 119.328 120.400 -0.454 0.000 2.365 146 K HA 0.113 4.433 4.320 -0.000 0.000 0.199 146 K C 1.392 177.900 176.600 -0.154 0.000 1.045 146 K CA 0.772 56.827 56.287 -0.388 0.000 0.962 146 K CB -0.150 32.017 32.500 -0.556 0.000 0.759 146 K HN 0.511 nan 8.250 nan 0.000 0.469 147 F N 0.737 120.633 119.950 -0.090 0.000 2.695 147 F HA 0.140 4.667 4.527 -0.000 0.000 0.303 147 F C 1.437 177.279 175.800 0.071 0.000 1.091 147 F CA -0.799 57.160 58.000 -0.068 0.000 1.300 147 F CB -0.125 38.826 39.000 -0.082 0.000 1.071 147 F HN -0.083 nan 8.300 nan 0.000 0.578 148 D N 0.551 121.058 120.400 0.177 0.000 2.104 148 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 148 D C 1.738 178.130 176.300 0.153 0.000 0.994 148 D CA 1.206 55.294 54.000 0.147 0.000 0.830 148 D CB -0.160 40.668 40.800 0.047 0.000 0.959 148 D HN 0.165 nan 8.370 nan 0.000 0.452 149 N N 1.157 119.927 118.700 0.117 0.000 2.060 149 N HA -0.144 4.596 4.740 -0.000 0.000 0.195 149 N C 1.215 176.826 175.510 0.169 0.000 1.028 149 N CA 1.109 54.226 53.050 0.112 0.000 0.861 149 N CB -0.337 38.196 38.487 0.077 0.000 1.029 149 N HN 0.159 nan 8.380 nan 0.000 0.428 150 D N -0.434 120.095 120.400 0.214 0.000 2.312 150 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 150 D C 1.403 178.057 176.300 0.590 0.000 0.964 150 D CA 0.441 54.626 54.000 0.308 0.000 0.877 150 D CB -0.047 40.782 40.800 0.049 0.000 0.924 150 D HN 0.372 nan 8.370 nan 0.000 0.515 151 M N 0.043 119.948 119.600 0.508 0.000 2.561 151 M HA 0.130 4.609 4.480 -0.000 0.000 0.238 151 M C 0.305 176.738 176.300 0.223 0.000 1.131 151 M CA 0.022 55.584 55.300 0.437 0.000 1.046 151 M CB 0.598 33.463 32.600 0.441 0.000 1.532 151 M HN -0.184 nan 8.290 nan 0.000 0.497 152 I N 2.410 123.096 120.570 0.193 0.000 2.574 152 I HA -0.025 4.145 4.170 -0.000 0.000 0.291 152 I C -0.145 176.027 176.117 0.092 0.000 1.131 152 I CA 0.112 61.484 61.300 0.120 0.000 1.352 152 I CB -0.091 37.970 38.000 0.103 0.000 1.431 152 I HN 0.144 nan 8.210 nan 0.000 0.543 153 I N 6.045 126.651 120.570 0.060 0.000 2.227 153 I HA 0.100 4.270 4.170 -0.000 0.000 0.297 153 I C 0.814 176.951 176.117 0.033 0.000 1.173 153 I CA -0.430 60.890 61.300 0.034 0.000 1.356 153 I CB -0.443 37.562 38.000 0.008 0.000 1.485 153 I HN 0.536 nan 8.210 nan 0.000 0.604 154 D N 4.222 124.645 120.400 0.039 0.000 3.609 154 D HA -0.337 4.303 4.640 -0.000 0.000 0.548 154 D C 1.079 177.395 176.300 0.027 0.000 1.197 154 D CA 2.235 56.255 54.000 0.033 0.000 1.532 154 D CB -0.757 40.060 40.800 0.028 0.000 0.415 154 D HN 0.585 nan 8.370 nan 0.000 0.646 155 K N 1.779 122.191 120.400 0.021 0.000 3.333 155 K HA 0.107 4.427 4.320 -0.000 0.000 0.265 155 K C -0.496 176.114 176.600 0.017 0.000 0.796 155 K CA 0.772 57.069 56.287 0.016 0.000 1.012 155 K CB -1.213 31.294 32.500 0.012 0.000 1.053 155 K HN 0.305 nan 8.250 nan 0.000 0.327 156 D N -0.688 119.724 120.400 0.021 0.000 2.913 156 D HA -0.255 4.385 4.640 -0.000 0.000 0.228 156 D C -0.429 175.884 176.300 0.022 0.000 1.180 156 D CA 1.408 55.421 54.000 0.022 0.000 0.761 156 D CB -0.390 40.420 40.800 0.017 0.000 1.085 156 D HN 0.653 nan 8.370 nan 0.000 0.420 157 K N 0.406 120.820 120.400 0.022 0.000 2.182 157 K HA 0.407 4.727 4.320 -0.000 0.000 0.262 157 K C -0.264 176.355 176.600 0.031 0.000 0.957 157 K CA -0.920 55.380 56.287 0.021 0.000 0.842 157 K CB 0.958 33.464 32.500 0.011 0.000 1.099 157 K HN -0.198 nan 8.250 nan 0.000 0.438 158 K N 3.885 124.307 120.400 0.037 0.000 2.205 158 K HA 0.163 4.483 4.320 -0.000 0.000 0.279 158 K C -0.222 176.405 176.600 0.045 0.000 1.027 158 K CA -0.275 56.046 56.287 0.057 0.000 0.932 158 K CB 0.756 33.295 32.500 0.066 0.000 1.032 158 K HN 0.647 nan 8.250 nan 0.000 0.466 159 M N 3.904 123.538 119.600 0.056 0.000 2.286 159 M HA -0.075 4.405 4.480 -0.000 0.000 0.365 159 M C -0.291 176.021 176.300 0.020 0.000 1.443 159 M CA 0.631 55.938 55.300 0.010 0.000 0.951 159 M CB 0.206 32.809 32.600 0.004 0.000 1.961 159 M HN 0.499 nan 8.290 nan 0.000 0.468 160 N N 6.807 125.486 118.700 -0.035 0.000 2.589 160 N HA 0.303 5.043 4.740 -0.000 0.000 0.232 160 N C -1.544 173.904 175.510 -0.103 0.000 1.015 160 N CA -0.188 52.840 53.050 -0.036 0.000 0.931 160 N CB 0.158 38.620 38.487 -0.042 0.000 1.150 160 N HN 0.666 nan 8.380 nan 0.000 0.512 161 I N 4.812 125.340 120.570 -0.070 0.000 2.291 161 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 161 I C 1.769 177.813 176.117 -0.122 0.000 1.050 161 I CA -0.434 60.757 61.300 -0.183 0.000 1.245 161 I CB 1.425 39.357 38.000 -0.113 0.000 1.405 161 I HN 0.368 nan 8.210 nan 0.000 0.478 162 L N 4.172 125.276 121.223 -0.198 0.000 2.017 162 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 162 L C 0.212 177.044 176.870 -0.063 0.000 1.073 162 L CA 1.859 56.599 54.840 -0.166 0.000 0.745 162 L CB 0.142 41.990 42.059 -0.352 0.000 0.894 162 L HN 0.709 nan 8.230 nan 0.000 0.432 163 D N -1.858 118.498 120.400 -0.073 0.000 2.706 163 D HA 0.319 4.959 4.640 -0.000 0.000 0.227 163 D C -1.278 175.095 176.300 0.121 0.000 1.233 163 D CA -0.354 53.694 54.000 0.080 0.000 0.768 163 D CB 1.482 42.373 40.800 0.151 0.000 1.490 163 D HN -0.126 nan 8.370 nan 0.000 0.458 164 M N 2.409 122.153 119.600 0.239 0.000 2.181 164 M HA 0.532 5.012 4.480 -0.000 0.000 0.323 164 M C -0.915 175.644 176.300 0.431 0.000 1.004 164 M CA -0.411 55.099 55.300 0.349 0.000 0.941 164 M CB 1.898 34.709 32.600 0.353 0.000 1.579 164 M HN 0.131 nan 8.290 nan 0.000 0.427 165 L N 4.908 126.405 121.223 0.457 0.000 2.386 165 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 165 L C -2.293 174.834 176.870 0.428 0.000 0.993 165 L CA -2.067 53.030 54.840 0.430 0.000 0.819 165 L CB 2.271 44.542 42.059 0.353 0.000 1.294 165 L HN 0.383 nan 8.230 nan 0.000 0.414 166 P HA 0.153 nan 4.420 nan 0.000 0.271 166 P C -1.182 176.360 177.300 0.404 0.000 1.218 166 P CA 0.082 63.227 63.100 0.074 0.000 0.780 166 P CB 0.804 32.308 31.700 -0.327 0.000 0.901 167 F N 1.683 121.780 119.950 0.245 0.000 2.639 167 F HA 0.333 4.860 4.527 -0.000 0.000 0.326 167 F C -1.955 174.087 175.800 0.404 0.000 1.150 167 F CA -0.768 57.449 58.000 0.361 0.000 1.057 167 F CB 1.715 40.948 39.000 0.389 0.000 1.300 167 F HN 0.117 nan 8.300 nan 0.000 0.486 168 D N 4.565 124.830 120.400 -0.225 0.000 2.469 168 D HA 0.474 5.114 4.640 -0.000 0.000 0.251 168 D C 0.208 176.180 176.300 -0.548 0.000 1.173 168 D CA -0.031 53.896 54.000 -0.121 0.000 0.882 168 D CB 2.051 43.091 40.800 0.400 0.000 1.129 168 D HN 0.720 nan 8.370 nan 0.000 0.549 169 A N 2.521 124.934 122.820 -0.679 0.000 2.255 169 A HA -0.017 4.303 4.320 -0.000 0.000 0.206 169 A C 1.612 179.085 177.584 -0.185 0.000 1.193 169 A CA 0.900 52.685 52.037 -0.421 0.000 0.794 169 A CB -0.229 18.685 19.000 -0.143 0.000 0.794 169 A HN 0.471 nan 8.150 nan 0.000 0.481 170 S N -1.190 114.326 115.700 -0.307 0.000 2.503 170 S HA 0.276 4.746 4.470 -0.000 0.000 0.217 170 S C -0.007 174.353 174.600 -0.401 0.000 0.999 170 S CA -0.200 57.766 58.200 -0.390 0.000 0.914 170 S CB -0.214 62.633 63.200 -0.589 0.000 0.782 170 S HN 0.269 nan 8.310 nan 0.000 0.520 171 F N 2.748 122.732 119.950 0.058 0.000 2.426 171 F HA 0.505 5.032 4.527 -0.000 0.000 0.348 171 F C 0.770 176.590 175.800 0.033 0.000 1.124 171 F CA -1.961 56.067 58.000 0.048 0.000 1.008 171 F CB 1.061 40.082 39.000 0.035 0.000 1.139 171 F HN -0.132 nan 8.300 nan 0.000 0.452 172 D N 0.672 121.220 120.400 0.247 0.000 2.084 172 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 172 D C 1.172 177.438 176.300 -0.057 0.000 0.981 172 D CA 1.684 55.779 54.000 0.158 0.000 0.841 172 D CB -0.016 40.966 40.800 0.304 0.000 0.997 172 D HN 0.567 nan 8.370 nan 0.000 0.454 173 T N -3.227 111.324 114.554 -0.005 0.000 2.883 173 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 173 T C 1.107 175.751 174.700 -0.094 0.000 1.041 173 T CA -0.213 61.830 62.100 -0.095 0.000 1.007 173 T CB 1.884 70.729 68.868 -0.038 0.000 1.220 173 T HN -0.037 nan 8.240 nan 0.000 0.552 174 A N 1.297 124.036 122.820 -0.135 0.000 1.877 174 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 174 A C 2.092 179.580 177.584 -0.160 0.000 1.186 174 A CA 1.678 53.605 52.037 -0.183 0.000 0.620 174 A CB -1.358 17.544 19.000 -0.163 0.000 0.822 174 A HN 0.938 nan 8.150 nan 0.000 0.443 175 N N -0.229 118.415 118.700 -0.094 0.000 2.585 175 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 175 N C 0.091 175.565 175.510 -0.059 0.000 1.102 175 N CA 1.161 54.168 53.050 -0.071 0.000 0.920 175 N CB -0.344 38.122 38.487 -0.035 0.000 0.963 175 N HN 0.425 nan 8.380 nan 0.000 0.447 176 D N 1.000 121.373 120.400 -0.045 0.000 2.323 176 D HA 0.109 4.749 4.640 -0.000 0.000 0.209 176 D C 0.558 176.809 176.300 -0.081 0.000 0.973 176 D CA 0.099 54.119 54.000 0.033 0.000 0.874 176 D CB 0.441 41.348 40.800 0.178 0.000 0.930 176 D HN 0.292 nan 8.370 nan 0.000 0.521 177 I N 3.238 123.583 120.570 -0.375 0.000 2.517 177 I HA -0.070 4.100 4.170 -0.000 0.000 0.285 177 I C 0.838 176.738 176.117 -0.363 0.000 1.106 177 I CA -0.190 60.654 61.300 -0.761 0.000 1.402 177 I CB 0.542 38.151 38.000 -0.653 0.000 1.399 177 I HN -0.048 nan 8.210 nan 0.000 0.535 178 D N 6.963 127.196 120.400 -0.278 0.000 2.383 178 D HA 0.047 4.687 4.640 -0.000 0.000 0.248 178 D C 0.125 176.350 176.300 -0.126 0.000 1.170 178 D CA -0.450 53.482 54.000 -0.114 0.000 0.977 178 D CB 0.941 41.732 40.800 -0.014 0.000 1.120 178 D HN 0.409 nan 8.370 nan 0.000 0.481 179 E N -0.282 119.873 120.200 -0.076 0.000 2.502 179 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 179 E C 1.209 177.774 176.600 -0.058 0.000 1.062 179 E CA 0.286 56.647 56.400 -0.066 0.000 0.867 179 E CB 0.111 29.785 29.700 -0.045 0.000 0.888 179 E HN 0.679 nan 8.360 nan 0.000 0.510 180 E N 0.638 120.802 120.200 -0.059 0.000 2.166 180 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 180 E C 1.250 177.792 176.600 -0.096 0.000 0.967 180 E CA 0.994 57.361 56.400 -0.055 0.000 0.840 180 E CB 0.325 30.005 29.700 -0.033 0.000 0.795 180 E HN 0.161 nan 8.360 nan 0.000 0.470 181 T N 0.409 114.869 114.554 -0.157 0.000 3.023 181 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 181 T C 1.757 176.329 174.700 -0.213 0.000 1.093 181 T CA 0.803 62.712 62.100 -0.319 0.000 1.129 181 T CB -0.022 68.574 68.868 -0.454 0.000 0.899 181 T HN 0.082 nan 8.240 nan 0.000 0.491 182 K N 1.743 122.067 120.400 -0.128 0.000 2.057 182 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 182 K C 1.613 178.202 176.600 -0.018 0.000 1.049 182 K CA 1.446 57.700 56.287 -0.054 0.000 0.931 182 K CB -0.218 32.243 32.500 -0.064 0.000 0.714 182 K HN 0.201 nan 8.250 nan 0.000 0.440 183 N N 1.258 119.940 118.700 -0.029 0.000 2.300 183 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 183 N C 0.362 175.877 175.510 0.009 0.000 1.016 183 N CA 0.382 53.427 53.050 -0.009 0.000 0.876 183 N CB -0.774 37.705 38.487 -0.013 0.000 0.979 183 N HN 0.257 nan 8.380 nan 0.000 0.432 184 N N 2.027 120.730 118.700 0.005 0.000 2.353 184 N HA -0.101 4.639 4.740 -0.000 0.000 0.248 184 N C 1.165 176.721 175.510 0.076 0.000 1.240 184 N CA 0.155 53.232 53.050 0.045 0.000 0.862 184 N CB 0.775 39.301 38.487 0.065 0.000 1.086 184 N HN -0.036 nan 8.380 nan 0.000 0.453 185 K N 2.078 122.507 120.400 0.049 0.000 2.044 185 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 185 K C 1.112 177.721 176.600 0.015 0.000 1.049 185 K CA 1.365 57.668 56.287 0.027 0.000 0.927 185 K CB 0.095 32.602 32.500 0.012 0.000 0.713 185 K HN 0.523 nan 8.250 nan 0.000 0.443 186 R N -0.550 119.955 120.500 0.008 0.000 2.115 186 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 186 R C 1.948 178.118 176.300 -0.216 0.000 1.100 186 R CA 1.172 57.196 56.100 -0.126 0.000 0.980 186 R CB -0.624 29.518 30.300 -0.263 0.000 0.875 186 R HN 0.381 nan 8.270 nan 0.000 0.445 187 Y N -0.189 120.006 120.300 -0.176 0.000 2.478 187 Y HA 0.209 4.759 4.550 -0.000 0.000 0.261 187 Y C 1.849 177.680 175.900 -0.116 0.000 1.127 187 Y CA -0.247 57.708 58.100 -0.243 0.000 1.288 187 Y CB -0.297 38.004 38.460 -0.266 0.000 1.084 187 Y HN 0.133 nan 8.280 nan 0.000 0.530 188 N N 0.712 119.459 118.700 0.079 0.000 2.149 188 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 188 N C 1.213 176.752 175.510 0.049 0.000 1.019 188 N CA 1.559 54.646 53.050 0.061 0.000 0.857 188 N CB -0.083 38.427 38.487 0.039 0.000 0.997 188 N HN 0.356 nan 8.380 nan 0.000 0.426 189 M N -0.088 119.527 119.600 0.024 0.000 2.475 189 M HA 0.338 4.818 4.480 -0.000 0.000 0.261 189 M C -0.799 175.510 176.300 0.016 0.000 1.177 189 M CA 0.255 55.569 55.300 0.024 0.000 0.979 189 M CB 0.482 33.095 32.600 0.022 0.000 1.482 189 M HN -0.136 nan 8.290 nan 0.000 0.484 190 L N 0.859 122.097 121.223 0.025 0.000 2.354 190 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 190 L C -0.853 176.137 176.870 0.199 0.000 1.008 190 L CA -0.908 53.948 54.840 0.026 0.000 0.819 190 L CB 2.270 44.239 42.059 -0.150 0.000 1.339 190 L HN 0.165 nan 8.230 nan 0.000 0.420 191 Q N 0.505 120.420 119.800 0.191 0.000 2.605 191 Q HA 0.482 4.822 4.340 -0.000 0.000 0.296 191 Q C -0.791 175.291 176.000 0.135 0.000 1.056 191 Q CA -1.028 54.870 55.803 0.158 0.000 0.778 191 Q CB 1.072 29.842 28.738 0.053 0.000 1.497 191 Q HN 0.491 nan 8.270 nan 0.000 0.443 192 N N 0.238 118.910 118.700 -0.047 0.000 2.725 192 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 192 N C -0.767 174.778 175.510 0.059 0.000 1.031 192 N CA 1.241 54.263 53.050 -0.048 0.000 0.720 192 N CB -1.261 37.231 38.487 0.009 0.000 0.930 192 N HN 0.793 nan 8.380 nan 0.000 0.543 193 Y N -2.460 117.899 120.300 0.099 0.000 2.500 193 Y HA 0.263 4.813 4.550 -0.000 0.000 0.246 193 Y C 1.194 177.217 175.900 0.206 0.000 1.146 193 Y CA -0.182 58.024 58.100 0.178 0.000 1.230 193 Y CB -0.147 38.397 38.460 0.140 0.000 1.214 193 Y HN 0.082 nan 8.280 nan 0.000 0.526 194 T N -1.568 112.986 114.554 0.001 0.000 2.828 194 T HA 0.271 4.620 4.350 -0.000 0.000 0.290 194 T C 1.300 176.102 174.700 0.171 0.000 1.019 194 T CA -0.430 61.716 62.100 0.075 0.000 1.031 194 T CB 1.269 70.097 68.868 -0.066 0.000 1.001 194 T HN 0.303 nan 8.240 nan 0.000 0.531 195 I N 0.383 121.068 120.570 0.191 0.000 2.118 195 I HA -0.191 3.979 4.170 -0.000 0.000 0.241 195 I C 2.876 178.972 176.117 -0.035 0.000 1.070 195 I CA 2.064 63.561 61.300 0.327 0.000 1.327 195 I CB -0.584 37.613 38.000 0.329 0.000 1.034 195 I HN 0.898 nan 8.210 nan 0.000 0.405 196 E N 1.216 121.126 120.200 -0.483 0.000 2.070 196 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 196 E C 1.714 178.145 176.600 -0.281 0.000 1.004 196 E CA 1.909 57.910 56.400 -0.664 0.000 0.805 196 E CB 0.048 29.289 29.700 -0.765 0.000 0.744 196 E HN 0.433 nan 8.360 nan 0.000 0.451 197 D N 0.070 120.364 120.400 -0.176 0.000 2.084 197 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 197 D C 2.168 178.423 176.300 -0.075 0.000 0.985 197 D CA 1.697 55.629 54.000 -0.114 0.000 0.826 197 D CB -0.473 40.260 40.800 -0.112 0.000 0.978 197 D HN 0.315 nan 8.370 nan 0.000 0.456 198 V N 0.175 120.094 119.914 0.008 0.000 2.490 198 V HA -0.108 4.012 4.120 -0.000 0.000 0.250 198 V C 2.225 178.171 176.094 -0.246 0.000 1.061 198 V CA 1.913 64.208 62.300 -0.008 0.000 1.064 198 V CB -0.774 31.143 31.823 0.155 0.000 0.670 198 V HN 0.110 nan 8.190 nan 0.000 0.461 199 A N 1.246 123.815 122.820 -0.417 0.000 1.883 199 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 199 A C 2.044 179.377 177.584 -0.417 0.000 1.186 199 A CA 2.571 54.100 52.037 -0.847 0.000 0.624 199 A CB -1.220 17.290 19.000 -0.816 0.000 0.822 199 A HN 0.746 nan 8.150 nan 0.000 0.444 200 N N -0.318 118.243 118.700 -0.232 0.000 2.142 200 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 200 N C 1.767 177.245 175.510 -0.054 0.000 1.023 200 N CA 0.858 53.846 53.050 -0.103 0.000 0.852 200 N CB -0.155 38.283 38.487 -0.081 0.000 0.998 200 N HN 0.359 nan 8.380 nan 0.000 0.424 201 L N 1.360 122.538 121.223 -0.074 0.000 1.989 201 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 201 L C 1.978 178.830 176.870 -0.030 0.000 1.071 201 L CA 1.719 56.534 54.840 -0.042 0.000 0.749 201 L CB -0.525 41.527 42.059 -0.011 0.000 0.890 201 L HN 0.254 nan 8.230 nan 0.000 0.431 202 I N -0.992 119.558 120.570 -0.033 0.000 2.179 202 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 202 I C 2.529 178.691 176.117 0.075 0.000 1.088 202 I CA 1.368 62.711 61.300 0.071 0.000 1.357 202 I CB -0.364 37.621 38.000 -0.024 0.000 1.051 202 I HN 0.385 nan 8.210 nan 0.000 0.409 203 H N 0.882 119.900 119.070 -0.086 0.000 2.352 203 H HA -0.262 4.294 4.556 -0.000 0.000 0.299 203 H C 2.242 177.534 175.328 -0.058 0.000 1.097 203 H CA 2.297 58.304 56.048 -0.068 0.000 1.311 203 H CB -0.078 29.617 29.762 -0.112 0.000 1.377 203 H HN 0.373 nan 8.280 nan 0.000 0.504 204 Q N 0.347 120.056 119.800 -0.151 0.000 2.172 204 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 204 Q C 1.875 177.723 176.000 -0.254 0.000 0.964 204 Q CA 1.203 56.884 55.803 -0.202 0.000 0.855 204 Q CB 0.045 28.729 28.738 -0.090 0.000 0.918 204 Q HN 0.451 nan 8.270 nan 0.000 0.444 205 K N -0.775 119.444 120.400 -0.302 0.000 2.103 205 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 205 K C 0.725 176.898 176.600 -0.712 0.000 1.052 205 K CA 1.297 57.221 56.287 -0.605 0.000 0.945 205 K CB 0.242 32.184 32.500 -0.930 0.000 0.722 205 K HN 0.323 nan 8.250 nan 0.000 0.443 206 Y N -1.121 119.120 120.300 -0.097 0.000 2.540 206 Y HA 0.254 4.804 4.550 -0.000 0.000 0.257 206 Y C 0.731 176.569 175.900 -0.103 0.000 1.090 206 Y CA -0.055 57.999 58.100 -0.077 0.000 1.242 206 Y CB 1.235 39.673 38.460 -0.036 0.000 1.325 206 Y HN 0.150 nan 8.280 nan 0.000 0.544 207 G N 1.236 109.982 108.800 -0.090 0.000 2.725 207 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 207 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 207 G C -0.683 174.252 174.900 0.058 0.000 1.357 207 G CA -1.018 43.992 45.100 -0.149 0.000 0.866 207 G HN 0.003 nan 8.290 nan 0.000 0.548 208 K N 0.217 120.699 120.400 0.135 0.000 2.527 208 K HA 0.247 4.566 4.320 -0.000 0.000 0.278 208 K C 1.101 177.766 176.600 0.107 0.000 0.981 208 K CA 0.893 57.276 56.287 0.159 0.000 1.009 208 K CB 0.334 32.906 32.500 0.119 0.000 0.895 208 K HN 0.825 nan 8.250 nan 0.000 0.493 209 I N -1.068 119.568 120.570 0.110 0.000 3.205 209 I HA 0.309 4.479 4.170 -0.000 0.000 0.310 209 I C 0.737 176.896 176.117 0.070 0.000 1.089 209 I CA -0.795 60.559 61.300 0.090 0.000 1.023 209 I CB 1.491 39.565 38.000 0.123 0.000 1.269 209 I HN 0.572 nan 8.210 nan 0.000 0.512 210 N N 1.232 119.961 118.700 0.048 0.000 2.082 210 N HA 0.269 5.009 4.740 -0.000 0.000 0.228 210 N C -0.659 174.859 175.510 0.013 0.000 1.341 210 N CA -0.141 52.926 53.050 0.028 0.000 0.873 210 N CB 0.985 39.480 38.487 0.015 0.000 1.137 210 N HN 0.613 nan 8.380 nan 0.000 0.505 211 M N 1.366 120.977 119.600 0.018 0.000 2.386 211 M HA 0.441 4.921 4.480 -0.000 0.000 0.293 211 M C -1.941 174.359 176.300 -0.001 0.000 1.120 211 M CA -0.727 54.568 55.300 -0.008 0.000 0.909 211 M CB 3.183 35.766 32.600 -0.028 0.000 1.661 211 M HN -0.046 nan 8.290 nan 0.000 0.452 212 L N 3.407 124.608 121.223 -0.036 0.000 2.436 212 L HA 0.813 5.153 4.340 -0.000 0.000 0.268 212 L C -1.670 175.140 176.870 -0.101 0.000 0.974 212 L CA -0.536 54.259 54.840 -0.075 0.000 0.826 212 L CB 2.280 44.283 42.059 -0.092 0.000 1.291 212 L HN 0.522 nan 8.230 nan 0.000 0.406 213 V N 4.157 123.978 119.914 -0.156 0.000 2.531 213 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 213 V C -0.882 175.123 176.094 -0.149 0.000 1.034 213 V CA -0.616 61.603 62.300 -0.134 0.000 0.865 213 V CB 1.526 33.264 31.823 -0.141 0.000 0.995 213 V HN 0.739 nan 8.190 nan 0.000 0.424 214 H N 3.722 122.702 119.070 -0.150 0.000 2.690 214 H HA 0.407 4.963 4.556 -0.000 0.000 0.280 214 H C -0.365 174.908 175.328 -0.092 0.000 1.138 214 H CA 0.027 56.004 56.048 -0.118 0.000 1.241 214 H CB 1.468 31.180 29.762 -0.083 0.000 1.394 214 H HN 0.594 nan 8.280 nan 0.000 0.489 215 S N 6.904 122.492 115.700 -0.187 0.000 2.256 215 S HA 0.355 4.825 4.470 -0.000 0.000 0.210 215 S C -1.096 173.414 174.600 -0.151 0.000 1.329 215 S CA -0.720 57.424 58.200 -0.093 0.000 1.267 215 S CB -1.150 62.011 63.200 -0.065 0.000 1.086 215 S HN 0.606 nan 8.310 nan 0.000 0.468 216 L N -0.002 121.093 121.223 -0.213 0.000 2.505 216 L HA 1.069 5.409 4.340 -0.000 0.000 0.259 216 L C -0.870 175.945 176.870 -0.091 0.000 0.952 216 L CA -0.855 53.854 54.840 -0.217 0.000 0.840 216 L CB 1.297 43.161 42.059 -0.324 0.000 1.358 216 L HN 0.135 nan 8.230 nan 0.000 0.409 217 A N 1.972 124.728 122.820 -0.107 0.000 2.556 217 A HA 0.913 5.232 4.320 -0.000 0.000 0.294 217 A C -1.478 176.001 177.584 -0.175 0.000 1.091 217 A CA -0.523 51.468 52.037 -0.077 0.000 0.704 217 A CB 1.944 20.926 19.000 -0.031 0.000 1.300 217 A HN 0.871 nan 8.150 nan 0.000 0.406 218 N N -0.318 118.278 118.700 -0.173 0.000 2.554 218 N HA 0.543 5.282 4.740 -0.000 0.000 0.271 218 N C -1.709 173.700 175.510 -0.168 0.000 1.081 218 N CA 0.376 53.300 53.050 -0.209 0.000 0.994 218 N CB 2.130 40.439 38.487 -0.296 0.000 1.641 218 N HN 1.320 nan 8.380 nan 0.000 0.511 219 A N 3.629 126.352 122.820 -0.162 0.000 2.569 219 A HA 0.322 4.642 4.320 -0.000 0.000 0.282 219 A C 0.946 178.464 177.584 -0.111 0.000 1.165 219 A CA -0.531 51.418 52.037 -0.147 0.000 0.747 219 A CB 0.787 19.668 19.000 -0.198 0.000 1.215 219 A HN 0.759 nan 8.150 nan 0.000 0.431 220 K N 1.037 121.394 120.400 -0.071 0.000 2.071 220 K HA -0.217 4.103 4.320 -0.000 0.000 0.217 220 K C 0.629 177.203 176.600 -0.045 0.000 1.054 220 K CA 2.325 58.589 56.287 -0.038 0.000 0.937 220 K CB 0.078 32.569 32.500 -0.014 0.000 0.719 220 K HN 0.806 nan 8.250 nan 0.000 0.454 221 E N 0.531 120.701 120.200 -0.050 0.000 2.349 221 E HA -0.008 4.342 4.350 -0.000 0.000 0.201 221 E C 0.901 177.457 176.600 -0.073 0.000 1.087 221 E CA -0.252 56.122 56.400 -0.043 0.000 1.128 221 E CB 0.629 30.320 29.700 -0.016 0.000 1.188 221 E HN 0.071 nan 8.360 nan 0.000 0.445 222 V N 0.747 120.593 119.914 -0.114 0.000 2.594 222 V HA -0.316 3.804 4.120 -0.000 0.000 0.253 222 V C 1.825 177.830 176.094 -0.148 0.000 1.069 222 V CA 1.976 64.171 62.300 -0.175 0.000 1.082 222 V CB -0.026 31.655 31.823 -0.238 0.000 0.680 222 V HN 0.398 nan 8.190 nan 0.000 0.469 223 Q N -0.309 119.431 119.800 -0.099 0.000 2.123 223 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 223 Q C 0.815 176.787 176.000 -0.047 0.000 0.966 223 Q CA 0.790 56.550 55.803 -0.072 0.000 0.845 223 Q CB 0.011 28.721 28.738 -0.046 0.000 0.907 223 Q HN 0.538 nan 8.270 nan 0.000 0.439 224 K N 2.492 122.871 120.400 -0.036 0.000 2.298 224 K HA 0.025 4.345 4.320 -0.000 0.000 0.280 224 K C -0.588 176.002 176.600 -0.016 0.000 1.032 224 K CA -0.358 55.918 56.287 -0.018 0.000 0.958 224 K CB 0.594 33.089 32.500 -0.010 0.000 0.978 224 K HN 0.107 nan 8.250 nan 0.000 0.472 225 D N 1.620 122.020 120.400 -0.001 0.000 2.358 225 D HA -0.054 4.586 4.640 -0.000 0.000 0.244 225 D C 1.199 177.512 176.300 0.021 0.000 1.163 225 D CA -0.501 53.505 54.000 0.010 0.000 0.945 225 D CB 0.609 41.423 40.800 0.023 0.000 1.152 225 D HN 0.277 nan 8.370 nan 0.000 0.451 226 L N -0.023 121.223 121.223 0.037 0.000 2.010 226 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 226 L C 2.285 179.175 176.870 0.032 0.000 1.077 226 L CA 1.559 56.434 54.840 0.058 0.000 0.773 226 L CB -0.399 41.704 42.059 0.074 0.000 0.892 226 L HN 0.599 nan 8.230 nan 0.000 0.436 227 L N -0.362 120.873 121.223 0.019 0.000 2.081 227 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 227 L C 1.018 177.887 176.870 -0.003 0.000 1.080 227 L CA 1.841 56.682 54.840 0.003 0.000 0.754 227 L CB -0.319 41.743 42.059 0.006 0.000 0.893 227 L HN 0.450 nan 8.230 nan 0.000 0.433 228 N N -1.149 117.554 118.700 0.004 0.000 2.376 228 N HA 0.054 4.793 4.740 -0.000 0.000 0.249 228 N C -0.765 174.748 175.510 0.005 0.000 1.140 228 N CA -0.208 52.843 53.050 0.001 0.000 0.870 228 N CB 0.546 39.035 38.487 0.003 0.000 1.124 228 N HN 0.064 nan 8.380 nan 0.000 0.505 229 T N 0.187 114.748 114.554 0.011 0.000 2.795 229 T HA 0.266 4.616 4.350 -0.000 0.000 0.282 229 T C 0.392 175.101 174.700 0.015 0.000 0.980 229 T CA -0.763 61.353 62.100 0.028 0.000 1.012 229 T CB 1.250 70.163 68.868 0.074 0.000 0.936 229 T HN 0.162 nan 8.240 nan 0.000 0.457 230 S N 2.944 118.657 115.700 0.021 0.000 2.603 230 S HA 0.288 4.757 4.470 -0.000 0.000 0.268 230 S C 1.407 176.023 174.600 0.027 0.000 1.317 230 S CA -0.850 57.356 58.200 0.010 0.000 1.012 230 S CB 1.080 64.287 63.200 0.012 0.000 0.926 230 S HN 0.763 nan 8.310 nan 0.000 0.539 231 R N 1.372 121.873 120.500 0.002 0.000 2.096 231 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 231 R C 2.396 178.739 176.300 0.071 0.000 1.139 231 R CA 2.124 58.234 56.100 0.016 0.000 0.952 231 R CB -0.477 29.820 30.300 -0.006 0.000 0.854 231 R HN 0.894 nan 8.270 nan 0.000 0.436 232 K N -0.623 119.804 120.400 0.045 0.000 2.044 232 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 232 K C 1.950 178.581 176.600 0.052 0.000 1.049 232 K CA 1.979 58.291 56.287 0.042 0.000 0.927 232 K CB -0.511 32.004 32.500 0.025 0.000 0.713 232 K HN 0.323 nan 8.250 nan 0.000 0.443 233 G N 0.018 108.851 108.800 0.056 0.000 2.418 233 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 233 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 233 G C 1.415 176.354 174.900 0.065 0.000 1.158 233 G CA 0.947 46.074 45.100 0.045 0.000 0.771 233 G HN 0.484 nan 8.290 nan 0.000 0.545 234 Y N 1.011 121.294 120.300 -0.028 0.000 2.070 234 Y HA -0.111 4.439 4.550 -0.000 0.000 0.280 234 Y C 2.740 178.627 175.900 -0.022 0.000 1.148 234 Y CA 1.631 59.715 58.100 -0.027 0.000 1.125 234 Y CB -0.242 38.207 38.460 -0.019 0.000 0.975 234 Y HN 0.069 nan 8.280 nan 0.000 0.492 235 L N 0.025 121.357 121.223 0.182 0.000 2.079 235 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 235 L C 2.116 178.980 176.870 -0.009 0.000 1.081 235 L CA 1.948 56.836 54.840 0.079 0.000 0.752 235 L CB -0.732 41.382 42.059 0.093 0.000 0.896 235 L HN 0.375 nan 8.230 nan 0.000 0.433 236 D N 0.061 120.458 120.400 -0.006 0.000 2.117 236 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 236 D C 2.188 178.448 176.300 -0.067 0.000 0.982 236 D CA 1.262 55.244 54.000 -0.030 0.000 0.828 236 D CB 0.157 40.946 40.800 -0.017 0.000 0.967 236 D HN 0.225 nan 8.370 nan 0.000 0.464 237 A N -0.033 122.728 122.820 -0.098 0.000 1.940 237 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 237 A C 2.301 179.794 177.584 -0.151 0.000 1.176 237 A CA 1.155 53.105 52.037 -0.146 0.000 0.631 237 A CB -0.847 18.035 19.000 -0.197 0.000 0.814 237 A HN 0.394 nan 8.150 nan 0.000 0.446 238 L N -1.092 120.026 121.223 -0.175 0.000 2.131 238 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 238 L C 2.886 179.747 176.870 -0.015 0.000 1.087 238 L CA 1.295 56.060 54.840 -0.126 0.000 0.767 238 L CB -0.253 41.709 42.059 -0.162 0.000 0.917 238 L HN 0.472 nan 8.230 nan 0.000 0.441 239 S N -0.241 115.452 115.700 -0.011 0.000 2.348 239 S HA -0.213 4.257 4.470 -0.000 0.000 0.221 239 S C 2.087 176.728 174.600 0.067 0.000 1.033 239 S CA 1.596 59.821 58.200 0.041 0.000 1.010 239 S CB 0.032 63.224 63.200 -0.014 0.000 0.891 239 S HN 0.187 nan 8.310 nan 0.000 0.442 240 K N 1.006 121.400 120.400 -0.010 0.000 2.116 240 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 240 K C 2.275 178.876 176.600 0.000 0.000 1.052 240 K CA 1.419 57.681 56.287 -0.042 0.000 0.952 240 K CB -0.278 32.151 32.500 -0.117 0.000 0.729 240 K HN 0.354 nan 8.250 nan 0.000 0.446 241 S N -0.841 114.860 115.700 0.000 0.000 2.492 241 S HA 0.119 4.589 4.470 -0.000 0.000 0.218 241 S C 1.537 176.162 174.600 0.043 0.000 1.016 241 S CA 0.401 58.625 58.200 0.039 0.000 0.916 241 S CB 0.438 63.624 63.200 -0.023 0.000 0.791 241 S HN 0.088 nan 8.310 nan 0.000 0.513 242 S N -0.085 115.629 115.700 0.022 0.000 2.979 242 S HA 0.223 4.693 4.470 -0.000 0.000 0.243 242 S C 1.399 176.009 174.600 0.016 0.000 1.036 242 S CA -0.260 57.932 58.200 -0.013 0.000 0.846 242 S CB -0.575 62.623 63.200 -0.004 0.000 0.806 242 S HN 0.463 nan 8.310 nan 0.000 0.568 243 Y N 3.891 124.186 120.300 -0.007 0.000 2.224 243 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 243 Y C 2.585 178.523 175.900 0.063 0.000 1.146 243 Y CA 1.568 59.681 58.100 0.022 0.000 1.182 243 Y CB -0.578 37.897 38.460 0.025 0.000 0.983 243 Y HN 0.379 nan 8.280 nan 0.000 0.524 244 S N -0.027 115.724 115.700 0.086 0.000 2.387 244 S HA -0.277 4.193 4.470 -0.000 0.000 0.230 244 S C 1.973 176.631 174.600 0.097 0.000 1.035 244 S CA 1.485 59.762 58.200 0.128 0.000 1.014 244 S CB -1.216 62.129 63.200 0.241 0.000 0.836 244 S HN 0.475 nan 8.310 nan 0.000 0.466 245 L N 1.641 122.850 121.223 -0.023 0.000 2.017 245 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 245 L C 2.283 179.071 176.870 -0.136 0.000 1.073 245 L CA 1.524 56.277 54.840 -0.145 0.000 0.745 245 L CB -0.683 41.112 42.059 -0.441 0.000 0.894 245 L HN 0.353 nan 8.230 nan 0.000 0.432 246 I N -1.268 119.149 120.570 -0.254 0.000 2.127 246 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 246 I C 2.686 178.636 176.117 -0.277 0.000 1.075 246 I CA 1.710 62.837 61.300 -0.288 0.000 1.334 246 I CB -0.555 37.204 38.000 -0.402 0.000 1.040 246 I HN 0.326 nan 8.210 nan 0.000 0.405 247 S N 0.640 116.085 115.700 -0.425 0.000 2.368 247 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 247 S C 2.086 176.808 174.600 0.204 0.000 1.030 247 S CA 1.176 59.326 58.200 -0.083 0.000 0.999 247 S CB -0.309 62.901 63.200 0.016 0.000 0.844 247 S HN 0.311 nan 8.310 nan 0.000 0.459 248 L N 0.608 121.946 121.223 0.191 0.000 2.081 248 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 248 L C 2.596 179.601 176.870 0.224 0.000 1.080 248 L CA 1.407 56.412 54.840 0.274 0.000 0.754 248 L CB -0.601 41.549 42.059 0.151 0.000 0.893 248 L HN 0.509 nan 8.230 nan 0.000 0.433 249 C N -0.848 118.497 119.300 0.076 0.000 2.489 249 C HA -0.161 4.299 4.460 -0.000 0.000 0.279 249 C C 2.800 177.785 174.990 -0.010 0.000 1.266 249 C CA 0.542 59.572 59.018 0.021 0.000 1.707 249 C CB -0.657 27.065 27.740 -0.030 0.000 2.059 249 C HN 0.456 nan 8.230 nan 0.000 0.481 250 K N -0.259 120.101 120.400 -0.066 0.000 2.059 250 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 250 K C 1.812 178.273 176.600 -0.232 0.000 1.050 250 K CA 2.155 58.321 56.287 -0.202 0.000 0.927 250 K CB -0.323 31.974 32.500 -0.337 0.000 0.714 250 K HN 0.615 nan 8.250 nan 0.000 0.447 251 Y N -1.048 119.287 120.300 0.059 0.000 2.231 251 Y HA -0.018 4.532 4.550 -0.000 0.000 0.294 251 Y C 2.023 177.899 175.900 -0.040 0.000 1.120 251 Y CA 0.912 59.024 58.100 0.019 0.000 1.141 251 Y CB -0.300 38.194 38.460 0.056 0.000 1.022 251 Y HN -0.010 nan 8.280 nan 0.000 0.523 252 F N -1.631 118.360 119.950 0.069 0.000 2.407 252 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 252 F C 2.273 178.017 175.800 -0.093 0.000 1.097 252 F CA 0.584 58.579 58.000 -0.008 0.000 1.422 252 F CB -0.298 38.708 39.000 0.011 0.000 1.067 252 F HN -0.181 nan 8.300 nan 0.000 0.539 253 V N 0.367 120.272 119.914 -0.016 0.000 3.026 253 V HA -0.277 3.843 4.120 -0.000 0.000 0.265 253 V C 1.300 177.216 176.094 -0.296 0.000 1.121 253 V CA 1.974 64.116 62.300 -0.263 0.000 1.142 253 V CB -0.746 30.756 31.823 -0.536 0.000 0.730 253 V HN 0.394 nan 8.190 nan 0.000 0.503 254 N N -0.065 118.523 118.700 -0.187 0.000 2.422 254 N HA 0.122 4.862 4.740 -0.000 0.000 0.181 254 N C 1.297 176.701 175.510 -0.177 0.000 1.080 254 N CA 0.993 53.944 53.050 -0.164 0.000 0.893 254 N CB 0.148 38.540 38.487 -0.159 0.000 0.973 254 N HN 0.718 nan 8.380 nan 0.000 0.456 255 I N -2.688 117.796 120.570 -0.144 0.000 3.936 255 I HA 0.364 4.534 4.170 -0.000 0.000 0.330 255 I C -0.634 175.500 176.117 0.029 0.000 1.509 255 I CA -0.240 61.004 61.300 -0.094 0.000 1.126 255 I CB 0.249 38.166 38.000 -0.138 0.000 1.115 255 I HN -0.159 nan 8.210 nan 0.000 0.424 256 M N 1.618 121.221 119.600 0.006 0.000 2.311 256 M HA 0.490 4.970 4.480 -0.000 0.000 0.325 256 M C -0.305 176.011 176.300 0.026 0.000 1.061 256 M CA -0.553 54.766 55.300 0.031 0.000 0.957 256 M CB 2.256 34.870 32.600 0.025 0.000 1.646 256 M HN 0.027 nan 8.290 nan 0.000 0.434 257 K N 1.994 122.419 120.400 0.041 0.000 2.187 257 K HA 0.281 4.601 4.320 -0.000 0.000 0.247 257 K C -2.406 174.221 176.600 0.044 0.000 1.019 257 K CA -1.208 55.104 56.287 0.042 0.000 0.893 257 K CB -0.302 32.221 32.500 0.037 0.000 1.025 257 K HN 0.256 nan 8.250 nan 0.000 0.500 258 P HA -0.018 nan 4.420 nan 0.000 0.273 258 P C -0.760 176.558 177.300 0.030 0.000 1.250 258 P CA 0.004 63.136 63.100 0.053 0.000 0.793 258 P CB 0.440 32.168 31.700 0.047 0.000 1.011 259 Q N -2.856 116.958 119.800 0.024 0.000 2.416 259 Q HA -0.163 4.177 4.340 -0.000 0.000 0.235 259 Q C -0.021 175.977 176.000 -0.004 0.000 0.773 259 Q CA 0.648 56.453 55.803 0.005 0.000 1.286 259 Q CB -2.155 26.584 28.738 0.001 0.000 1.556 259 Q HN 0.421 nan 8.270 nan 0.000 0.650 260 S N -0.503 115.200 115.700 0.005 0.000 2.626 260 S HA 0.508 4.978 4.470 -0.000 0.000 0.257 260 S C 0.110 174.699 174.600 -0.019 0.000 1.288 260 S CA -0.270 57.928 58.200 -0.003 0.000 0.980 260 S CB 1.697 64.902 63.200 0.009 0.000 0.975 260 S HN 0.265 nan 8.310 nan 0.000 0.577 261 S N -0.244 115.440 115.700 -0.028 0.000 2.543 261 S HA 0.607 5.077 4.470 -0.000 0.000 0.273 261 S C -1.563 173.009 174.600 -0.047 0.000 1.152 261 S CA -0.650 57.521 58.200 -0.048 0.000 0.910 261 S CB 0.384 63.539 63.200 -0.074 0.000 1.105 261 S HN 0.528 nan 8.310 nan 0.000 0.465 262 I N 4.753 125.293 120.570 -0.051 0.000 2.545 262 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 262 I C -0.616 175.466 176.117 -0.058 0.000 1.040 262 I CA -0.981 60.287 61.300 -0.052 0.000 1.068 262 I CB 1.928 39.901 38.000 -0.045 0.000 1.251 262 I HN 0.675 nan 8.210 nan 0.000 0.424 263 I N 2.085 122.622 120.570 -0.056 0.000 2.828 263 I HA 0.834 5.003 4.170 -0.000 0.000 0.302 263 I C -0.391 175.707 176.117 -0.032 0.000 1.101 263 I CA -0.323 60.945 61.300 -0.054 0.000 1.031 263 I CB 2.391 40.355 38.000 -0.059 0.000 1.231 263 I HN 0.592 nan 8.210 nan 0.000 0.427 264 S N 4.648 120.322 115.700 -0.044 0.000 2.671 264 S HA 0.733 5.203 4.470 -0.000 0.000 0.299 264 S C -0.957 173.626 174.600 -0.029 0.000 1.116 264 S CA -0.931 57.262 58.200 -0.012 0.000 0.912 264 S CB 1.829 64.955 63.200 -0.123 0.000 1.130 264 S HN 0.595 nan 8.310 nan 0.000 0.501 265 L N 1.667 122.899 121.223 0.014 0.000 2.309 265 L HA 0.713 5.053 4.340 -0.000 0.000 0.282 265 L C 0.533 177.405 176.870 0.004 0.000 1.036 265 L CA 0.051 54.875 54.840 -0.027 0.000 0.806 265 L CB 1.256 43.304 42.059 -0.019 0.000 1.220 265 L HN 1.070 nan 8.230 nan 0.000 0.429 266 T N 2.144 116.686 114.554 -0.020 0.000 2.742 266 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 266 T C -1.758 173.015 174.700 0.121 0.000 1.025 266 T CA -0.285 61.838 62.100 0.038 0.000 1.020 266 T CB 1.619 70.475 68.868 -0.020 0.000 1.317 266 T HN 0.364 nan 8.240 nan 0.000 0.538 267 Y N 0.142 120.431 120.300 -0.018 0.000 2.504 267 Y HA 0.434 4.983 4.550 -0.000 0.000 0.344 267 Y C 0.650 176.565 175.900 0.024 0.000 1.023 267 Y CA -1.033 57.053 58.100 -0.023 0.000 1.020 267 Y CB 1.553 39.961 38.460 -0.087 0.000 1.282 267 Y HN 0.913 nan 8.280 nan 0.000 0.454 268 H N 3.541 122.303 119.070 -0.513 0.000 2.541 268 H HA -0.010 4.546 4.556 -0.000 0.000 0.289 268 H C 1.508 176.628 175.328 -0.346 0.000 1.054 268 H CA 1.626 57.512 56.048 -0.270 0.000 1.250 268 H CB 0.098 29.794 29.762 -0.110 0.000 1.369 268 H HN 0.683 nan 8.280 nan 0.000 0.578 269 A N -0.422 122.016 122.820 -0.637 0.000 2.172 269 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 269 A C 2.471 179.971 177.584 -0.139 0.000 1.154 269 A CA 1.111 52.920 52.037 -0.380 0.000 0.701 269 A CB -0.580 18.237 19.000 -0.306 0.000 0.789 269 A HN 0.607 nan 8.150 nan 0.000 0.465 270 S N -1.044 114.603 115.700 -0.087 0.000 2.406 270 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 270 S C 1.717 176.286 174.600 -0.052 0.000 1.020 270 S CA 1.031 59.227 58.200 -0.007 0.000 0.965 270 S CB -0.140 63.079 63.200 0.032 0.000 0.798 270 S HN 0.526 nan 8.310 nan 0.000 0.488 271 Q N 0.687 120.403 119.800 -0.140 0.000 2.349 271 Q HA 0.362 4.702 4.340 -0.000 0.000 0.209 271 Q C -0.070 175.795 176.000 -0.227 0.000 0.920 271 Q CA 0.845 56.567 55.803 -0.136 0.000 0.901 271 Q CB 0.186 28.905 28.738 -0.031 0.000 1.021 271 Q HN 0.427 nan 8.270 nan 0.000 0.519 272 K N 0.594 120.750 120.400 -0.407 0.000 2.427 272 K HA 0.310 4.630 4.320 -0.000 0.000 0.252 272 K C -0.778 175.696 176.600 -0.209 0.000 0.931 272 K CA -0.772 55.334 56.287 -0.302 0.000 0.793 272 K CB 2.936 35.213 32.500 -0.373 0.000 1.211 272 K HN -0.043 nan 8.250 nan 0.000 0.426 273 V N 2.430 122.291 119.914 -0.089 0.000 2.585 273 V HA 0.220 4.340 4.120 -0.000 0.000 0.296 273 V C -0.183 175.911 176.094 -0.001 0.000 1.035 273 V CA -0.268 62.021 62.300 -0.020 0.000 1.084 273 V CB 0.623 32.459 31.823 0.021 0.000 0.953 273 V HN 0.454 nan 8.190 nan 0.000 0.483 274 V N 5.050 125.004 119.914 0.066 0.000 2.349 274 V HA 0.669 4.788 4.120 -0.000 0.000 0.284 274 V C -2.469 173.788 176.094 0.272 0.000 1.014 274 V CA -2.190 60.209 62.300 0.165 0.000 0.826 274 V CB 0.785 32.742 31.823 0.223 0.000 1.009 274 V HN 0.859 nan 8.190 nan 0.000 0.431 275 P HA 0.490 nan 4.420 nan 0.000 0.268 275 P C 1.094 178.591 177.300 0.328 0.000 1.204 275 P CA 1.458 64.686 63.100 0.214 0.000 0.768 275 P CB 1.178 32.968 31.700 0.151 0.000 0.842 276 G N 1.902 110.816 108.800 0.190 0.000 2.339 276 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.209 276 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.209 276 G C -0.127 174.641 174.900 -0.221 0.000 1.015 276 G CA -0.501 44.630 45.100 0.052 0.000 0.635 276 G HN 0.507 nan 8.290 nan 0.000 0.499 277 Y N 3.661 123.815 120.300 -0.245 0.000 2.570 277 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 277 Y C 1.131 176.975 175.900 -0.093 0.000 1.284 277 Y CA 0.265 58.224 58.100 -0.234 0.000 1.761 277 Y CB -0.211 38.269 38.460 0.033 0.000 1.724 277 Y HN 0.416 nan 8.280 nan 0.000 0.455 278 G N 0.498 109.183 108.800 -0.192 0.000 2.828 278 G HA2 0.450 4.409 3.960 -0.000 0.000 0.244 278 G HA3 0.450 4.409 3.960 -0.000 0.000 0.244 278 G C 0.702 175.502 174.900 -0.166 0.000 1.365 278 G CA -0.546 44.483 45.100 -0.117 0.000 1.041 278 G HN 0.917 nan 8.290 nan 0.000 0.560 279 G N -2.072 106.683 108.800 -0.075 0.000 2.168 279 G HA2 0.229 4.189 3.960 -0.000 0.000 0.257 279 G HA3 0.229 4.189 3.960 -0.000 0.000 0.257 279 G C 1.466 176.332 174.900 -0.057 0.000 0.997 279 G CA 1.253 46.319 45.100 -0.057 0.000 0.708 279 G HN 2.531 nan 8.290 nan 0.000 0.520 280 G N -1.771 107.006 108.800 -0.039 0.000 2.157 280 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 280 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 280 G C 1.210 175.980 174.900 -0.217 0.000 0.979 280 G CA 1.009 46.036 45.100 -0.122 0.000 0.650 280 G HN 0.654 nan 8.290 nan 0.000 0.529 281 M N 1.654 121.097 119.600 -0.261 0.000 2.149 281 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 281 M C 2.853 179.105 176.300 -0.080 0.000 1.064 281 M CA 2.519 57.614 55.300 -0.342 0.000 1.102 281 M CB -1.189 30.887 32.600 -0.874 0.000 1.369 281 M HN 0.786 nan 8.290 nan 0.000 0.408 282 S N -0.609 115.128 115.700 0.061 0.000 2.371 282 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 282 S C 2.010 176.674 174.600 0.107 0.000 1.029 282 S CA 1.476 59.829 58.200 0.255 0.000 0.978 282 S CB -0.645 62.721 63.200 0.277 0.000 0.833 282 S HN 0.455 nan 8.310 nan 0.000 0.466 283 S N 3.138 118.859 115.700 0.036 0.000 2.365 283 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 283 S C 2.342 176.906 174.600 -0.061 0.000 1.039 283 S CA 1.246 59.443 58.200 -0.006 0.000 1.033 283 S CB -1.110 62.052 63.200 -0.063 0.000 0.887 283 S HN 0.825 nan 8.310 nan 0.000 0.447 284 A N 2.262 125.011 122.820 -0.118 0.000 1.877 284 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 284 A C 2.129 179.703 177.584 -0.018 0.000 1.186 284 A CA 1.385 53.364 52.037 -0.097 0.000 0.620 284 A CB -0.408 18.517 19.000 -0.124 0.000 0.822 284 A HN 0.246 nan 8.150 nan 0.000 0.443 285 K N -0.005 120.422 120.400 0.045 0.000 2.097 285 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 285 K C 2.252 178.877 176.600 0.041 0.000 1.049 285 K CA 1.306 57.637 56.287 0.074 0.000 0.933 285 K CB -0.963 31.642 32.500 0.176 0.000 0.717 285 K HN 0.459 nan 8.250 nan 0.000 0.442 286 A N 1.579 124.425 122.820 0.043 0.000 1.883 286 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 286 A C 2.449 180.042 177.584 0.016 0.000 1.186 286 A CA 2.408 54.463 52.037 0.030 0.000 0.624 286 A CB -0.749 18.273 19.000 0.037 0.000 0.822 286 A HN 0.306 nan 8.150 nan 0.000 0.444 287 A N -0.442 122.383 122.820 0.008 0.000 1.858 287 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 287 A C 2.230 179.810 177.584 -0.007 0.000 1.190 287 A CA 1.539 53.579 52.037 0.005 0.000 0.617 287 A CB -0.812 18.186 19.000 -0.002 0.000 0.827 287 A HN 0.618 nan 8.150 nan 0.000 0.443 288 L N -0.450 120.759 121.223 -0.024 0.000 2.051 288 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 288 L C 2.543 179.386 176.870 -0.045 0.000 1.076 288 L CA 2.362 57.169 54.840 -0.055 0.000 0.758 288 L CB -0.348 41.668 42.059 -0.073 0.000 0.890 288 L HN 0.547 nan 8.230 nan 0.000 0.433 289 E N -1.339 118.846 120.200 -0.025 0.000 2.106 289 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 289 E C 2.245 178.838 176.600 -0.012 0.000 0.984 289 E CA 1.212 57.598 56.400 -0.023 0.000 0.806 289 E CB -0.025 29.667 29.700 -0.012 0.000 0.750 289 E HN 0.422 nan 8.360 nan 0.000 0.458 290 S N 0.684 116.383 115.700 -0.002 0.000 2.368 290 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 290 S C 1.416 176.020 174.600 0.007 0.000 1.029 290 S CA 1.359 59.562 58.200 0.005 0.000 0.988 290 S CB -0.167 63.041 63.200 0.013 0.000 0.838 290 S HN 0.167 nan 8.310 nan 0.000 0.462 291 D N 0.738 121.140 120.400 0.003 0.000 2.178 291 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 291 D C 1.986 178.288 176.300 0.003 0.000 0.980 291 D CA 1.184 55.190 54.000 0.009 0.000 0.842 291 D CB -0.964 39.833 40.800 -0.005 0.000 0.948 291 D HN 0.362 nan 8.370 nan 0.000 0.472 292 T N 0.864 115.406 114.554 -0.019 0.000 2.720 292 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 292 T C 1.973 176.673 174.700 0.000 0.000 1.037 292 T CA 1.043 63.129 62.100 -0.023 0.000 1.144 292 T CB 0.071 68.914 68.868 -0.042 0.000 0.864 292 T HN 0.178 nan 8.240 nan 0.000 0.444 293 R N 0.213 120.716 120.500 0.005 0.000 2.070 293 R HA -0.043 4.297 4.340 -0.000 0.000 0.227 293 R C 2.554 178.874 176.300 0.033 0.000 1.147 293 R CA 1.327 57.436 56.100 0.014 0.000 0.924 293 R CB -1.011 29.290 30.300 0.003 0.000 0.827 293 R HN 0.214 nan 8.270 nan 0.000 0.431 294 V N 2.176 122.108 119.914 0.031 0.000 2.222 294 V HA -0.327 3.793 4.120 -0.000 0.000 0.252 294 V C 2.488 178.651 176.094 0.115 0.000 1.060 294 V CA 2.143 64.475 62.300 0.053 0.000 1.027 294 V CB -0.756 31.113 31.823 0.077 0.000 0.644 294 V HN 0.317 nan 8.190 nan 0.000 0.448 295 L N 0.084 121.381 121.223 0.125 0.000 2.043 295 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 295 L C 2.737 179.673 176.870 0.110 0.000 1.075 295 L CA 1.729 56.655 54.840 0.143 0.000 0.752 295 L CB -0.884 41.217 42.059 0.070 0.000 0.891 295 L HN 0.418 nan 8.230 nan 0.000 0.432 296 A N -0.783 122.080 122.820 0.071 0.000 1.940 296 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 296 A C 2.176 179.798 177.584 0.063 0.000 1.176 296 A CA 1.822 53.891 52.037 0.054 0.000 0.631 296 A CB -0.847 18.175 19.000 0.037 0.000 0.814 296 A HN 0.530 nan 8.150 nan 0.000 0.446 297 Y N 0.036 120.296 120.300 -0.067 0.000 2.133 297 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 297 Y C 2.541 178.379 175.900 -0.103 0.000 1.134 297 Y CA 2.183 60.207 58.100 -0.126 0.000 1.133 297 Y CB -0.451 37.870 38.460 -0.232 0.000 0.987 297 Y HN 0.470 nan 8.280 nan 0.000 0.502 298 H N 0.016 119.038 119.070 -0.080 0.000 2.326 298 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 298 H C 2.415 177.702 175.328 -0.068 0.000 1.081 298 H CA 1.915 57.873 56.048 -0.150 0.000 1.334 298 H CB -0.519 29.263 29.762 0.033 0.000 1.385 298 H HN 0.377 nan 8.280 nan 0.000 0.504 299 L N -0.068 121.252 121.223 0.162 0.000 2.201 299 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 299 L C 2.620 179.563 176.870 0.123 0.000 1.105 299 L CA 0.815 55.782 54.840 0.212 0.000 0.775 299 L CB -0.479 41.656 42.059 0.126 0.000 0.913 299 L HN 0.275 nan 8.230 nan 0.000 0.440 300 G N -0.338 108.462 108.800 0.001 0.000 2.456 300 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.213 300 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.213 300 G C 1.637 176.478 174.900 -0.099 0.000 1.215 300 G CA -0.020 45.056 45.100 -0.040 0.000 0.805 300 G HN 0.094 nan 8.290 nan 0.000 0.537 301 R N 0.944 121.312 120.500 -0.219 0.000 2.091 301 R HA -0.043 4.296 4.340 -0.000 0.000 0.238 301 R C 2.176 178.346 176.300 -0.216 0.000 1.136 301 R CA 1.525 57.485 56.100 -0.234 0.000 0.959 301 R CB -1.122 28.954 30.300 -0.373 0.000 0.856 301 R HN 0.528 nan 8.270 nan 0.000 0.437 302 N N -1.072 117.470 118.700 -0.264 0.000 2.336 302 N HA -0.058 4.682 4.740 -0.000 0.000 0.177 302 N C 0.701 175.835 175.510 -0.627 0.000 1.018 302 N CA 0.727 53.488 53.050 -0.481 0.000 0.878 302 N CB 0.106 38.200 38.487 -0.655 0.000 0.997 302 N HN 0.215 nan 8.380 nan 0.000 0.433 303 Y N -0.579 119.692 120.300 -0.048 0.000 2.471 303 Y HA 0.272 4.822 4.550 -0.000 0.000 0.249 303 Y C 0.253 176.135 175.900 -0.029 0.000 1.116 303 Y CA -0.578 57.502 58.100 -0.032 0.000 1.240 303 Y CB 0.305 38.751 38.460 -0.023 0.000 1.251 303 Y HN -0.127 nan 8.280 nan 0.000 0.527 304 N N 1.292 120.033 118.700 0.069 0.000 2.721 304 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 304 N C -1.065 174.476 175.510 0.052 0.000 1.072 304 N CA 0.546 53.618 53.050 0.037 0.000 0.710 304 N CB -1.317 37.182 38.487 0.020 0.000 0.993 304 N HN 0.417 nan 8.380 nan 0.000 0.547 305 I N 0.753 121.369 120.570 0.078 0.000 2.433 305 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 305 I C 0.692 176.823 176.117 0.023 0.000 1.001 305 I CA -0.777 60.551 61.300 0.047 0.000 1.119 305 I CB 1.554 39.585 38.000 0.051 0.000 1.289 305 I HN -0.038 nan 8.210 nan 0.000 0.438 306 R N 5.853 126.350 120.500 -0.006 0.000 2.500 306 R HA 0.740 5.080 4.340 -0.000 0.000 0.277 306 R C -0.766 175.518 176.300 -0.027 0.000 1.026 306 R CA -0.774 55.313 56.100 -0.021 0.000 1.058 306 R CB 2.089 32.362 30.300 -0.045 0.000 1.078 306 R HN 0.557 nan 8.270 nan 0.000 0.509 307 I N 1.075 121.629 120.570 -0.027 0.000 2.610 307 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 307 I C -1.608 174.486 176.117 -0.039 0.000 1.163 307 I CA -0.549 60.730 61.300 -0.034 0.000 1.044 307 I CB 1.794 39.780 38.000 -0.024 0.000 1.251 307 I HN 0.647 nan 8.210 nan 0.000 0.424 308 N N 3.495 122.164 118.700 -0.051 0.000 2.455 308 N HA 0.441 5.181 4.740 -0.000 0.000 0.278 308 N C -1.530 173.943 175.510 -0.062 0.000 1.291 308 N CA -0.499 52.520 53.050 -0.051 0.000 0.780 308 N CB 2.541 40.997 38.487 -0.051 0.000 1.520 308 N HN 0.498 nan 8.380 nan 0.000 0.486 309 T N 0.472 114.985 114.554 -0.069 0.000 2.861 309 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 309 T C -0.668 173.964 174.700 -0.113 0.000 1.003 309 T CA -0.497 61.550 62.100 -0.088 0.000 0.977 309 T CB 0.534 69.348 68.868 -0.091 0.000 0.996 309 T HN 0.274 nan 8.240 nan 0.000 0.448 310 I N 3.541 124.038 120.570 -0.122 0.000 2.315 310 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 310 I C 0.497 176.488 176.117 -0.209 0.000 1.006 310 I CA -0.348 60.858 61.300 -0.155 0.000 1.265 310 I CB 1.694 39.608 38.000 -0.144 0.000 1.387 310 I HN 0.471 nan 8.210 nan 0.000 0.475 311 S N 5.776 121.281 115.700 -0.325 0.000 2.404 311 S HA 0.595 5.065 4.470 -0.000 0.000 0.309 311 S C 0.085 174.574 174.600 -0.185 0.000 1.076 311 S CA -0.628 57.337 58.200 -0.392 0.000 1.095 311 S CB 0.296 62.844 63.200 -1.088 0.000 0.972 311 S HN 0.649 nan 8.310 nan 0.000 0.484 312 A N 3.842 126.621 122.820 -0.068 0.000 2.302 312 A HA 0.759 5.079 4.320 -0.000 0.000 0.285 312 A C 0.876 178.570 177.584 0.183 0.000 1.105 312 A CA -0.278 51.736 52.037 -0.038 0.000 0.816 312 A CB 0.206 19.038 19.000 -0.280 0.000 1.067 312 A HN 0.824 nan 8.150 nan 0.000 0.489 313 G N 0.272 109.185 108.800 0.189 0.000 2.621 313 G HA2 0.520 4.480 3.960 -0.000 0.000 0.271 313 G HA3 0.520 4.480 3.960 -0.000 0.000 0.271 313 G C -2.476 172.590 174.900 0.276 0.000 1.236 313 G CA -1.058 44.187 45.100 0.242 0.000 0.958 313 G HN 0.614 nan 8.290 nan 0.000 0.512 314 P HA 0.439 nan 4.420 nan 0.000 0.277 314 P C -1.058 176.300 177.300 0.098 0.000 1.240 314 P CA -0.415 62.759 63.100 0.124 0.000 0.798 314 P CB 1.820 33.550 31.700 0.050 0.000 0.979 315 L N 1.091 122.326 121.223 0.019 0.000 2.482 315 L HA 0.410 4.750 4.340 -0.000 0.000 0.263 315 L C 0.003 176.813 176.870 -0.101 0.000 0.957 315 L CA -0.658 54.123 54.840 -0.099 0.000 0.836 315 L CB 2.165 43.987 42.059 -0.395 0.000 1.324 315 L HN 0.220 nan 8.230 nan 0.000 0.406 316 K N 2.973 123.327 120.400 -0.078 0.000 2.449 316 K HA 0.250 4.570 4.320 -0.000 0.000 0.237 316 K C -0.221 176.334 176.600 -0.075 0.000 1.265 316 K CA 0.028 56.285 56.287 -0.050 0.000 1.193 316 K CB -0.216 32.272 32.500 -0.021 0.000 1.515 316 K HN 0.747 nan 8.250 nan 0.000 0.259 317 S N 0.432 116.074 115.700 -0.097 0.000 2.632 317 S HA 0.184 4.653 4.470 -0.000 0.000 0.267 317 S C 1.188 175.756 174.600 -0.054 0.000 1.276 317 S CA -0.876 57.264 58.200 -0.100 0.000 0.998 317 S CB 1.778 64.902 63.200 -0.126 0.000 0.953 317 S HN 0.549 nan 8.310 nan 0.000 0.547 318 R N 0.627 121.097 120.500 -0.050 0.000 2.094 318 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 318 R C 2.458 178.748 176.300 -0.017 0.000 1.137 318 R CA 1.774 57.859 56.100 -0.025 0.000 0.943 318 R CB -1.235 29.055 30.300 -0.018 0.000 0.850 318 R HN 0.887 nan 8.270 nan 0.000 0.433 319 A N 0.432 123.235 122.820 -0.027 0.000 1.933 319 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 319 A C 2.297 179.869 177.584 -0.020 0.000 1.175 319 A CA 1.736 53.755 52.037 -0.030 0.000 0.628 319 A CB -0.548 18.423 19.000 -0.050 0.000 0.814 319 A HN 0.515 nan 8.150 nan 0.000 0.444 320 A N -1.070 121.745 122.820 -0.008 0.000 1.933 320 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 320 A C 2.251 179.862 177.584 0.045 0.000 1.175 320 A CA 2.181 54.233 52.037 0.026 0.000 0.628 320 A CB -1.174 17.839 19.000 0.023 0.000 0.814 320 A HN 0.412 nan 8.150 nan 0.000 0.444 321 T N 0.085 114.654 114.554 0.024 0.000 2.915 321 T HA 0.084 4.434 4.350 -0.000 0.000 0.269 321 T C 1.928 176.641 174.700 0.022 0.000 1.071 321 T CA 1.168 63.285 62.100 0.029 0.000 1.132 321 T CB -0.227 68.652 68.868 0.019 0.000 0.878 321 T HN 0.558 nan 8.240 nan 0.000 0.479 322 A N 0.656 123.479 122.820 0.006 0.000 2.169 322 A HA 0.219 4.538 4.320 -0.000 0.000 0.212 322 A C 2.089 179.657 177.584 -0.027 0.000 1.153 322 A CA 0.279 52.313 52.037 -0.005 0.000 0.756 322 A CB -0.628 18.368 19.000 -0.006 0.000 0.813 322 A HN 0.515 nan 8.150 nan 0.000 0.471 323 I N -0.324 120.224 120.570 -0.037 0.000 2.264 323 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 323 I C 0.967 177.046 176.117 -0.064 0.000 1.111 323 I CA 0.883 62.123 61.300 -0.099 0.000 1.382 323 I CB -0.436 37.469 38.000 -0.158 0.000 1.060 323 I HN 0.458 nan 8.210 nan 0.000 0.418 324 N N 1.828 120.530 118.700 0.004 0.000 2.702 324 N HA -0.211 4.529 4.740 -0.000 0.000 0.255 324 N C 0.219 175.740 175.510 0.019 0.000 0.983 324 N CA 0.603 53.666 53.050 0.021 0.000 0.768 324 N CB -0.339 38.155 38.487 0.011 0.000 0.918 324 N HN 0.266 nan 8.380 nan 0.000 0.540 367 T N -2.224 112.187 114.554 -0.238 0.000 0.541 367 T HA -0.297 4.053 4.350 -0.000 0.000 0.774 367 T C 0.116 174.720 174.700 -0.160 0.000 0.992 367 T CA 0.252 62.272 62.100 -0.134 0.000 4.077 367 T CB -1.506 67.353 68.868 -0.015 0.000 2.303 367 T HN 0.813 nan 8.240 nan 0.000 0.398 368 F N 1.728 121.622 119.950 -0.093 0.000 2.120 368 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 368 F C 2.227 178.039 175.800 0.020 0.000 1.095 368 F CA 2.195 60.205 58.000 0.016 0.000 1.249 368 F CB -0.277 38.752 39.000 0.048 0.000 0.995 368 F HN 0.712 nan 8.300 nan 0.000 0.480 369 I N 0.551 121.201 120.570 0.135 0.000 2.353 369 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 369 I C 1.972 178.053 176.117 -0.060 0.000 1.119 369 I CA 1.571 62.887 61.300 0.027 0.000 1.417 369 I CB -0.753 37.305 38.000 0.097 0.000 1.078 369 I HN 0.097 nan 8.210 nan 0.000 0.421 370 D N -0.788 119.561 120.400 -0.086 0.000 2.178 370 D HA -0.229 4.411 4.640 -0.000 0.000 0.202 370 D C 1.872 178.179 176.300 0.013 0.000 0.974 370 D CA 1.181 55.161 54.000 -0.034 0.000 0.841 370 D CB -0.168 40.638 40.800 0.009 0.000 0.953 370 D HN 0.424 nan 8.370 nan 0.000 0.478 371 Y N 1.931 122.058 120.300 -0.287 0.000 2.130 371 Y HA -0.034 4.516 4.550 -0.000 0.000 0.287 371 Y C 2.324 178.186 175.900 -0.063 0.000 1.124 371 Y CA 1.405 59.432 58.100 -0.122 0.000 1.118 371 Y CB -0.721 37.612 38.460 -0.211 0.000 0.994 371 Y HN -0.077 nan 8.280 nan 0.000 0.497 372 A N 0.797 123.338 122.820 -0.465 0.000 1.971 372 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 372 A C 2.293 179.765 177.584 -0.187 0.000 1.182 372 A CA 2.535 54.298 52.037 -0.457 0.000 0.649 372 A CB -1.320 17.422 19.000 -0.432 0.000 0.818 372 A HN 0.631 nan 8.150 nan 0.000 0.458 373 I N -1.664 118.850 120.570 -0.094 0.000 2.480 373 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 373 I C 2.460 178.587 176.117 0.017 0.000 1.124 373 I CA 1.117 62.411 61.300 -0.009 0.000 1.444 373 I CB -0.371 37.636 38.000 0.013 0.000 1.098 373 I HN 0.372 nan 8.210 nan 0.000 0.428 374 E N 0.324 120.548 120.200 0.040 0.000 2.047 374 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 374 E C 2.081 178.697 176.600 0.027 0.000 0.987 374 E CA 1.247 57.683 56.400 0.060 0.000 0.799 374 E CB -0.142 29.652 29.700 0.158 0.000 0.752 374 E HN 0.399 nan 8.360 nan 0.000 0.449 375 Y N 0.896 121.131 120.300 -0.108 0.000 2.165 375 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 375 Y C 2.670 178.588 175.900 0.030 0.000 1.155 375 Y CA 1.864 59.953 58.100 -0.018 0.000 1.164 375 Y CB -0.267 38.039 38.460 -0.256 0.000 0.978 375 Y HN -0.052 nan 8.280 nan 0.000 0.513 376 S N -0.324 115.480 115.700 0.173 0.000 2.368 376 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 376 S C 1.727 176.340 174.600 0.023 0.000 1.029 376 S CA 1.446 59.727 58.200 0.135 0.000 0.988 376 S CB -0.300 62.964 63.200 0.107 0.000 0.838 376 S HN 0.616 nan 8.310 nan 0.000 0.462 377 E N -0.034 120.155 120.200 -0.017 0.000 2.478 377 E HA -0.028 4.322 4.350 -0.000 0.000 0.198 377 E C 1.718 178.236 176.600 -0.136 0.000 1.046 377 E CA 0.525 56.894 56.400 -0.052 0.000 0.870 377 E CB 0.145 29.825 29.700 -0.033 0.000 0.818 377 E HN 0.349 nan 8.360 nan 0.000 0.527 378 K N -0.955 119.292 120.400 -0.255 0.000 2.436 378 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 378 K C 0.518 176.697 176.600 -0.702 0.000 1.174 378 K CA 0.136 56.120 56.287 -0.503 0.000 0.951 378 K CB 0.593 32.682 32.500 -0.686 0.000 1.040 378 K HN 0.005 nan 8.250 nan 0.000 0.536 379 Y N -0.080 120.072 120.300 -0.246 0.000 2.481 379 Y HA 0.440 4.989 4.550 -0.000 0.000 0.247 379 Y C 0.273 176.111 175.900 -0.103 0.000 1.151 379 Y CA -0.685 57.263 58.100 -0.253 0.000 1.238 379 Y CB 0.704 38.832 38.460 -0.553 0.000 1.179 379 Y HN -0.054 nan 8.280 nan 0.000 0.524 380 A N 1.014 123.857 122.820 0.039 0.000 2.371 380 A HA 0.296 4.616 4.320 -0.000 0.000 0.257 380 A C -1.408 176.186 177.584 0.015 0.000 1.089 380 A CA -1.112 50.951 52.037 0.043 0.000 0.794 380 A CB 0.208 19.230 19.000 0.036 0.000 1.029 380 A HN 0.093 nan 8.150 nan 0.000 0.488 381 P HA -0.125 nan 4.420 nan 0.000 0.215 381 P C -0.030 177.268 177.300 -0.004 0.000 1.163 381 P CA 0.983 64.085 63.100 0.004 0.000 0.894 381 P CB -0.019 31.681 31.700 0.000 0.000 0.791 382 L N -0.246 120.977 121.223 -0.000 0.000 2.260 382 L HA 0.196 4.535 4.340 -0.000 0.000 0.289 382 L C 1.202 178.068 176.870 -0.006 0.000 1.057 382 L CA 0.376 55.215 54.840 -0.002 0.000 0.811 382 L CB 0.206 42.268 42.059 0.005 0.000 1.184 382 L HN -0.151 nan 8.230 nan 0.000 0.429 383 R N 2.567 123.057 120.500 -0.016 0.000 2.568 383 R HA 0.121 4.461 4.340 -0.000 0.000 0.288 383 R C -0.066 176.222 176.300 -0.020 0.000 1.077 383 R CA -0.103 55.979 56.100 -0.030 0.000 1.102 383 R CB 0.229 30.501 30.300 -0.047 0.000 1.278 383 R HN 0.678 nan 8.270 nan 0.000 0.560 384 Q N 0.141 119.938 119.800 -0.006 0.000 2.257 384 Q HA 0.321 4.661 4.340 -0.000 0.000 0.262 384 Q C -0.770 175.237 176.000 0.012 0.000 0.997 384 Q CA -0.920 54.884 55.803 0.002 0.000 0.873 384 Q CB 1.663 30.405 28.738 0.007 0.000 1.312 384 Q HN -0.205 nan 8.270 nan 0.000 0.450 385 K N 1.657 122.065 120.400 0.014 0.000 2.491 385 K HA -0.013 4.307 4.320 -0.000 0.000 0.279 385 K C -0.341 176.282 176.600 0.037 0.000 1.026 385 K CA -0.050 56.251 56.287 0.022 0.000 1.070 385 K CB 0.237 32.748 32.500 0.020 0.000 0.887 385 K HN 0.483 nan 8.250 nan 0.000 0.481 386 L N 5.911 127.165 121.223 0.052 0.000 2.313 386 L HA 0.218 4.558 4.340 -0.000 0.000 0.282 386 L C -0.666 176.254 176.870 0.084 0.000 1.092 386 L CA 0.201 55.090 54.840 0.081 0.000 0.831 386 L CB 0.334 42.460 42.059 0.111 0.000 1.159 386 L HN 0.421 nan 8.230 nan 0.000 0.442 387 L N 3.740 125.020 121.223 0.096 0.000 2.334 387 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 387 L C 1.450 178.406 176.870 0.145 0.000 1.018 387 L CA -0.319 54.571 54.840 0.084 0.000 0.811 387 L CB 1.837 43.938 42.059 0.070 0.000 1.271 387 L HN 0.802 nan 8.230 nan 0.000 0.443 388 S N -1.108 114.644 115.700 0.087 0.000 2.368 388 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 388 S C 1.740 176.472 174.600 0.220 0.000 1.030 388 S CA 1.614 59.907 58.200 0.154 0.000 0.999 388 S CB -0.884 62.345 63.200 0.047 0.000 0.844 388 S HN 0.888 nan 8.310 nan 0.000 0.459 389 T N 0.324 114.960 114.554 0.136 0.000 2.822 389 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 389 T C 1.297 176.052 174.700 0.092 0.000 1.064 389 T CA 1.532 63.690 62.100 0.097 0.000 1.131 389 T CB -0.760 68.149 68.868 0.069 0.000 0.858 389 T HN 0.362 nan 8.240 nan 0.000 0.483 390 D N 1.132 121.599 120.400 0.112 0.000 2.144 390 D HA 0.026 4.666 4.640 -0.000 0.000 0.200 390 D C 1.919 178.265 176.300 0.076 0.000 0.978 390 D CA 0.643 54.695 54.000 0.088 0.000 0.833 390 D CB -0.242 40.612 40.800 0.092 0.000 0.961 390 D HN 0.372 nan 8.370 nan 0.000 0.470 391 I N 1.204 121.839 120.570 0.109 0.000 2.286 391 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 391 I C 2.549 178.677 176.117 0.019 0.000 1.104 391 I CA 0.973 62.274 61.300 0.001 0.000 1.397 391 I CB -0.804 37.082 38.000 -0.190 0.000 1.072 391 I HN -0.028 nan 8.210 nan 0.000 0.417 392 G N -0.068 108.770 108.800 0.064 0.000 2.491 392 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 392 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 392 G C 1.828 176.746 174.900 0.030 0.000 1.180 392 G CA 1.453 46.574 45.100 0.036 0.000 0.774 392 G HN 0.499 nan 8.290 nan 0.000 0.562 393 S N 0.097 115.819 115.700 0.037 0.000 2.400 393 S HA -0.117 4.352 4.470 -0.000 0.000 0.232 393 S C 2.272 176.914 174.600 0.070 0.000 1.025 393 S CA 1.774 59.999 58.200 0.040 0.000 0.993 393 S CB -0.404 62.812 63.200 0.027 0.000 0.808 393 S HN 0.151 nan 8.310 nan 0.000 0.478 394 V N 2.190 122.144 119.914 0.065 0.000 2.407 394 V HA 0.060 4.180 4.120 -0.000 0.000 0.245 394 V C 3.181 179.354 176.094 0.132 0.000 1.041 394 V CA 1.321 63.690 62.300 0.115 0.000 1.040 394 V CB -1.530 30.332 31.823 0.066 0.000 0.671 394 V HN 0.653 nan 8.190 nan 0.000 0.455 395 A N -0.364 122.485 122.820 0.048 0.000 1.908 395 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 395 A C 2.551 180.142 177.584 0.011 0.000 1.181 395 A CA 2.274 54.316 52.037 0.009 0.000 0.627 395 A CB -0.866 18.122 19.000 -0.020 0.000 0.818 395 A HN 0.457 nan 8.150 nan 0.000 0.445 396 S N -1.239 114.481 115.700 0.034 0.000 2.359 396 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 396 S C 1.772 176.409 174.600 0.062 0.000 1.039 396 S CA 1.943 60.163 58.200 0.033 0.000 1.042 396 S CB -0.558 62.667 63.200 0.041 0.000 0.915 396 S HN 0.723 nan 8.310 nan 0.000 0.439 397 F N 2.109 122.045 119.950 -0.024 0.000 2.102 397 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 397 F C 1.805 177.594 175.800 -0.018 0.000 1.105 397 F CA 1.541 59.530 58.000 -0.018 0.000 1.239 397 F CB -0.634 38.357 39.000 -0.015 0.000 0.991 397 F HN 0.203 nan 8.300 nan 0.000 0.474 398 L N 0.122 121.124 121.223 -0.368 0.000 2.042 398 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 398 L C 2.516 179.219 176.870 -0.278 0.000 1.076 398 L CA 1.376 55.956 54.840 -0.433 0.000 0.749 398 L CB -0.888 41.060 42.059 -0.184 0.000 0.893 398 L HN 0.254 nan 8.230 nan 0.000 0.432 399 L N -0.475 120.653 121.223 -0.159 0.000 2.275 399 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 399 L C 1.724 178.528 176.870 -0.110 0.000 1.119 399 L CA 0.160 54.933 54.840 -0.111 0.000 0.790 399 L CB -0.452 41.564 42.059 -0.072 0.000 0.919 399 L HN 0.329 nan 8.230 nan 0.000 0.443 400 S N -0.930 114.691 115.700 -0.132 0.000 2.655 400 S HA 0.174 4.644 4.470 -0.000 0.000 0.265 400 S C 1.263 175.785 174.600 -0.132 0.000 1.240 400 S CA -0.684 57.459 58.200 -0.096 0.000 0.986 400 S CB 1.067 64.242 63.200 -0.041 0.000 0.985 400 S HN 0.085 nan 8.310 nan 0.000 0.562 401 R N 0.441 120.896 120.500 -0.075 0.000 2.189 401 R HA -0.014 4.326 4.340 -0.000 0.000 0.223 401 R C 1.726 177.986 176.300 -0.066 0.000 1.092 401 R CA 0.780 56.842 56.100 -0.063 0.000 0.989 401 R CB -0.445 29.839 30.300 -0.026 0.000 0.876 401 R HN 0.726 nan 8.270 nan 0.000 0.457 402 E N 0.367 120.540 120.200 -0.045 0.000 2.273 402 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 402 E C 1.194 177.781 176.600 -0.022 0.000 1.002 402 E CA 1.412 57.846 56.400 0.056 0.000 0.828 402 E CB -0.002 29.855 29.700 0.263 0.000 0.747 402 E HN 0.267 nan 8.360 nan 0.000 0.491 403 S N 0.395 115.862 115.700 -0.388 0.000 2.561 403 S HA 0.130 4.600 4.470 -0.000 0.000 0.245 403 S C 1.349 175.824 174.600 -0.209 0.000 1.001 403 S CA -0.565 57.347 58.200 -0.481 0.000 1.002 403 S CB -0.079 62.494 63.200 -1.045 0.000 0.805 403 S HN 0.247 nan 8.310 nan 0.000 0.458 404 R N 0.510 120.943 120.500 -0.112 0.000 2.249 404 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 404 R C 1.380 177.657 176.300 -0.040 0.000 1.121 404 R CA 1.377 57.438 56.100 -0.066 0.000 0.997 404 R CB -0.504 29.775 30.300 -0.035 0.000 0.867 404 R HN 0.457 nan 8.270 nan 0.000 0.465 405 A N 0.961 123.766 122.820 -0.025 0.000 2.431 405 A HA 0.348 4.668 4.320 -0.000 0.000 0.239 405 A C 0.475 178.058 177.584 -0.002 0.000 1.230 405 A CA -0.526 51.508 52.037 -0.005 0.000 0.928 405 A CB 0.393 19.402 19.000 0.014 0.000 1.006 405 A HN 0.205 nan 8.150 nan 0.000 0.520 406 I N 0.226 120.783 120.570 -0.022 0.000 2.354 406 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 406 I C -0.087 176.011 176.117 -0.033 0.000 0.989 406 I CA -0.279 61.012 61.300 -0.015 0.000 1.188 406 I CB 1.875 39.871 38.000 -0.008 0.000 1.342 406 I HN 0.007 nan 8.210 nan 0.000 0.457 407 T N 3.430 117.976 114.554 -0.013 0.000 3.159 407 T HA 0.526 4.876 4.350 -0.000 0.000 0.343 407 T C 0.281 174.980 174.700 -0.000 0.000 1.364 407 T CA 0.297 62.388 62.100 -0.014 0.000 1.102 407 T CB 1.363 70.225 68.868 -0.010 0.000 1.263 407 T HN 1.038 nan 8.240 nan 0.000 0.477 408 G N 2.801 111.599 108.800 -0.003 0.000 2.176 408 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.253 408 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.253 408 G C -0.067 174.831 174.900 -0.003 0.000 0.979 408 G CA 0.197 45.298 45.100 0.002 0.000 0.641 408 G HN 0.792 nan 8.290 nan 0.000 0.530 409 Q N 0.577 120.373 119.800 -0.006 0.000 2.230 409 Q HA 0.544 4.884 4.340 -0.000 0.000 0.248 409 Q C -0.265 175.722 176.000 -0.023 0.000 0.915 409 Q CA -0.057 55.745 55.803 -0.001 0.000 0.900 409 Q CB 1.404 30.149 28.738 0.012 0.000 1.229 409 Q HN 0.173 nan 8.270 nan 0.000 0.439 410 T N 3.084 117.624 114.554 -0.025 0.000 2.738 410 T HA 0.379 4.729 4.350 -0.000 0.000 0.298 410 T C 0.142 174.798 174.700 -0.073 0.000 0.962 410 T CA -0.406 61.643 62.100 -0.085 0.000 0.972 410 T CB 0.161 68.969 68.868 -0.101 0.000 0.928 410 T HN 0.240 nan 8.240 nan 0.000 0.474 411 I N 4.211 124.722 120.570 -0.100 0.000 2.312 411 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 411 I C -0.237 175.824 176.117 -0.092 0.000 1.008 411 I CA -1.035 60.248 61.300 -0.028 0.000 1.226 411 I CB 0.514 38.521 38.000 0.013 0.000 1.371 411 I HN 0.619 nan 8.210 nan 0.000 0.468 412 Y N 5.302 125.587 120.300 -0.025 0.000 2.531 412 Y HA 0.184 4.734 4.550 -0.000 0.000 0.347 412 Y C 0.547 176.426 175.900 -0.034 0.000 1.024 412 Y CA -0.026 58.048 58.100 -0.044 0.000 1.306 412 Y CB 0.780 39.191 38.460 -0.083 0.000 1.149 412 Y HN 0.245 nan 8.280 nan 0.000 0.527 413 V N 4.705 124.651 119.914 0.053 0.000 2.257 413 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 413 V C -0.331 175.800 176.094 0.063 0.000 1.040 413 V CA -0.446 61.877 62.300 0.037 0.000 0.813 413 V CB 0.677 32.488 31.823 -0.020 0.000 1.065 413 V HN 0.882 nan 8.190 nan 0.000 0.457 414 D N 2.703 123.158 120.400 0.092 0.000 2.936 414 D HA 0.006 4.646 4.640 -0.000 0.000 0.297 414 D C 0.311 176.657 176.300 0.077 0.000 1.677 414 D CA -0.437 53.628 54.000 0.109 0.000 0.821 414 D CB -0.651 40.245 40.800 0.159 0.000 1.358 414 D HN 0.281 nan 8.370 nan 0.000 0.448 415 N N 0.991 119.725 118.700 0.056 0.000 2.714 415 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 415 N C 1.299 176.821 175.510 0.020 0.000 1.117 415 N CA 1.841 54.913 53.050 0.036 0.000 0.719 415 N CB -1.586 36.925 38.487 0.040 0.000 1.081 415 N HN 0.915 nan 8.380 nan 0.000 0.557 416 G N -0.611 108.193 108.800 0.008 0.000 2.168 416 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.263 416 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.263 416 G C 0.861 175.730 174.900 -0.051 0.000 0.977 416 G CA 0.470 45.551 45.100 -0.031 0.000 0.659 416 G HN 0.468 nan 8.290 nan 0.000 0.533 417 L N 0.812 122.024 121.223 -0.019 0.000 2.189 417 L HA -0.191 4.149 4.340 -0.000 0.000 0.214 417 L C 2.711 179.526 176.870 -0.090 0.000 1.097 417 L CA 2.883 57.725 54.840 0.003 0.000 0.764 417 L CB -0.523 41.575 42.059 0.065 0.000 0.900 417 L HN 0.784 nan 8.230 nan 0.000 0.436 418 N N 0.354 118.882 118.700 -0.286 0.000 2.459 418 N HA -0.199 4.541 4.740 -0.000 0.000 0.181 418 N C 1.772 177.067 175.510 -0.358 0.000 1.046 418 N CA 1.215 53.918 53.050 -0.578 0.000 0.904 418 N CB -0.529 37.156 38.487 -1.337 0.000 0.964 418 N HN 0.600 nan 8.380 nan 0.000 0.444 419 I N -3.312 117.123 120.570 -0.226 0.000 2.928 419 I HA 0.119 4.289 4.170 -0.000 0.000 0.266 419 I C 0.230 176.324 176.117 -0.038 0.000 1.234 419 I CA 0.067 61.286 61.300 -0.135 0.000 1.483 419 I CB -0.118 37.821 38.000 -0.102 0.000 1.097 419 I HN -0.000 nan 8.210 nan 0.000 0.455 420 M N 0.640 120.242 119.600 0.004 0.000 2.233 420 M HA 0.136 4.616 4.480 -0.000 0.000 0.350 420 M C 0.364 176.769 176.300 0.176 0.000 1.176 420 M CA -0.092 55.257 55.300 0.081 0.000 1.150 420 M CB 0.787 33.440 32.600 0.089 0.000 1.530 420 M HN 0.183 nan 8.290 nan 0.000 0.459 421 F N 2.838 122.782 119.950 -0.010 0.000 2.419 421 F HA 0.395 4.922 4.527 -0.000 0.000 0.283 421 F C -0.036 175.759 175.800 -0.009 0.000 1.044 421 F CA 0.422 58.418 58.000 -0.008 0.000 1.376 421 F CB 0.446 39.439 39.000 -0.012 0.000 1.131 421 F HN 0.373 nan 8.300 nan 0.000 0.585 422 L N 1.315 122.485 121.223 -0.088 0.000 2.362 422 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 422 L C -2.257 174.518 176.870 -0.158 0.000 1.002 422 L CA -2.138 52.561 54.840 -0.236 0.000 0.818 422 L CB 1.379 43.256 42.059 -0.304 0.000 1.298 422 L HN -0.157 nan 8.230 nan 0.000 0.420 423 P HA -0.005 nan 4.420 nan 0.000 0.265 423 P C -0.150 177.076 177.300 -0.124 0.000 1.187 423 P CA -0.128 62.710 63.100 -0.437 0.000 0.766 423 P CB 0.560 31.854 31.700 -0.677 0.000 0.820 424 D N 1.433 121.865 120.400 0.052 0.000 2.088 424 D HA -0.144 4.495 4.640 -0.000 0.000 0.191 424 D C 0.267 176.590 176.300 0.038 0.000 0.992 424 D CA 1.111 55.149 54.000 0.063 0.000 0.831 424 D CB -0.745 40.114 40.800 0.098 0.000 0.973 424 D HN 0.467 nan 8.370 nan 0.000 0.447 425 D N 0.000 120.445 120.400 0.074 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.027 54.000 0.046 0.000 0.868 425 D CB 0.000 40.819 40.800 0.032 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683