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 1zw1_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 0.000 176.603 176.600 0.005 0.000 1.382 97 E CA 0.000 56.404 56.400 0.007 0.000 0.976 97 E CB 0.000 29.705 29.700 0.008 0.000 0.812 98 D N 2.682 123.081 120.400 -0.002 0.000 2.198 98 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 98 D C 0.207 176.500 176.300 -0.013 0.000 1.079 98 D CA -0.364 53.634 54.000 -0.003 0.000 0.854 98 D CB 1.507 42.303 40.800 -0.006 0.000 1.148 98 D HN 0.180 nan 8.370 nan 0.000 0.456 99 I N 1.486 122.052 120.570 -0.006 0.000 2.441 99 I HA 0.233 4.403 4.170 -0.000 0.000 0.295 99 I C 0.106 176.231 176.117 0.013 0.000 0.994 99 I CA -0.694 60.593 61.300 -0.023 0.000 1.144 99 I CB 1.492 39.471 38.000 -0.035 0.000 1.314 99 I HN 0.352 nan 8.210 nan 0.000 0.445 100 C N 7.250 126.558 119.300 0.014 0.000 2.431 100 C HA 0.510 4.970 4.460 -0.000 0.000 0.321 100 C C -0.461 174.601 174.990 0.119 0.000 1.202 100 C CA -0.771 58.276 59.018 0.048 0.000 1.398 100 C CB 0.327 28.070 27.740 0.005 0.000 2.047 100 C HN 0.712 nan 8.230 nan 0.000 0.465 101 F N 7.059 126.974 119.950 -0.059 0.000 2.391 101 F HA 0.621 5.148 4.527 -0.000 0.000 0.359 101 F C -0.159 175.540 175.800 -0.167 0.000 1.122 101 F CA -0.611 57.332 58.000 -0.095 0.000 1.120 101 F CB 0.477 39.400 39.000 -0.128 0.000 1.142 101 F HN 0.519 nan 8.300 nan 0.000 0.483 102 I N 7.016 127.350 120.570 -0.393 0.000 2.287 102 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 102 I C 0.030 175.625 176.117 -0.871 0.000 1.069 102 I CA -0.396 60.604 61.300 -0.500 0.000 1.237 102 I CB 1.065 38.911 38.000 -0.258 0.000 1.418 102 I HN 0.699 nan 8.210 nan 0.000 0.481 103 A N 4.983 127.164 122.820 -1.066 0.000 2.666 103 A HA 0.647 4.967 4.320 -0.000 0.000 0.312 103 A C 0.938 178.215 177.584 -0.512 0.000 1.471 103 A CA 0.377 51.809 52.037 -1.008 0.000 1.134 103 A CB -0.311 18.032 19.000 -1.096 0.000 1.129 103 A HN 0.981 nan 8.150 nan 0.000 0.539 104 G N 1.782 110.351 108.800 -0.385 0.000 3.953 104 G HA2 0.059 4.019 3.960 -0.000 0.000 0.175 104 G HA3 0.059 4.019 3.960 -0.000 0.000 0.175 104 G C 0.247 174.971 174.900 -0.294 0.000 0.875 104 G CA -0.363 44.555 45.100 -0.303 0.000 0.908 104 G HN 0.529 nan 8.290 nan 0.000 0.367 105 I N 2.385 122.707 120.570 -0.414 0.000 2.906 105 I HA 0.298 4.467 4.170 -0.000 0.000 0.302 105 I C 1.366 177.178 176.117 -0.509 0.000 1.220 105 I CA 1.578 62.567 61.300 -0.520 0.000 1.441 105 I CB 0.675 38.123 38.000 -0.920 0.000 1.336 105 I HN 0.251 nan 8.210 nan 0.000 0.565 106 G N 4.476 113.020 108.800 -0.427 0.000 4.530 106 G HA2 0.419 4.379 3.960 -0.000 0.000 0.284 106 G HA3 0.419 4.379 3.960 -0.000 0.000 0.284 106 G C -0.693 174.078 174.900 -0.216 0.000 1.008 106 G CA 0.199 45.104 45.100 -0.325 0.000 0.770 106 G HN 0.899 nan 8.290 nan 0.000 0.424 107 D N -3.272 116.952 120.400 -0.294 0.000 3.369 107 D HA -0.095 4.545 4.640 -0.000 0.000 0.289 107 D C 0.783 176.947 176.300 -0.226 0.000 0.951 107 D CA 0.258 54.207 54.000 -0.086 0.000 0.823 107 D CB -0.630 40.201 40.800 0.051 0.000 2.890 107 D HN 0.139 nan 8.370 nan 0.000 0.536 108 T N -1.620 112.632 114.554 -0.503 0.000 3.139 108 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 108 T C 0.803 175.270 174.700 -0.388 0.000 1.164 108 T CA 1.143 62.740 62.100 -0.839 0.000 1.075 108 T CB -0.524 67.395 68.868 -1.582 0.000 0.904 108 T HN 0.471 nan 8.240 nan 0.000 0.540 109 N N 1.409 119.984 118.700 -0.208 0.000 2.461 109 N HA 0.165 4.905 4.740 -0.000 0.000 0.188 109 N C 0.969 176.390 175.510 -0.148 0.000 1.134 109 N CA 0.453 53.417 53.050 -0.144 0.000 0.878 109 N CB 0.244 38.668 38.487 -0.105 0.000 0.972 109 N HN 0.658 nan 8.380 nan 0.000 0.456 110 G N -0.846 107.876 108.800 -0.129 0.000 3.075 110 G HA2 0.330 4.290 3.960 -0.000 0.000 0.253 110 G HA3 0.330 4.290 3.960 -0.000 0.000 0.253 110 G C -0.011 174.789 174.900 -0.167 0.000 1.353 110 G CA -0.415 44.560 45.100 -0.208 0.000 1.051 110 G HN -0.069 nan 8.290 nan 0.000 0.553 111 Y N 0.626 120.917 120.300 -0.014 0.000 2.293 111 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 111 Y C 2.898 178.768 175.900 -0.050 0.000 1.137 111 Y CA 1.245 59.334 58.100 -0.019 0.000 1.202 111 Y CB -0.606 37.835 38.460 -0.032 0.000 0.990 111 Y HN 0.513 nan 8.280 nan 0.000 0.537 112 G N 0.075 108.900 108.800 0.042 0.000 2.529 112 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 112 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 112 G C 1.660 176.486 174.900 -0.123 0.000 1.177 112 G CA 0.948 45.987 45.100 -0.103 0.000 0.773 112 G HN 0.566 nan 8.290 nan 0.000 0.573 113 W N 1.925 123.087 121.300 -0.231 0.000 2.354 113 W HA -0.078 4.582 4.660 -0.000 0.000 0.315 113 W C 2.437 178.911 176.519 -0.075 0.000 1.206 113 W CA 1.802 59.029 57.345 -0.196 0.000 1.290 113 W CB -0.710 28.648 29.460 -0.170 0.000 1.152 113 W HN 0.240 nan 8.180 nan 0.000 0.489 114 G N 1.476 110.365 108.800 0.148 0.000 2.513 114 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 114 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 114 G C 1.618 176.506 174.900 -0.021 0.000 1.160 114 G CA 1.627 46.783 45.100 0.093 0.000 0.767 114 G HN 0.333 nan 8.290 nan 0.000 0.571 115 I N 1.325 121.883 120.570 -0.020 0.000 2.163 115 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 115 I C 3.329 179.382 176.117 -0.107 0.000 1.085 115 I CA 1.079 62.350 61.300 -0.048 0.000 1.347 115 I CB -0.340 37.627 38.000 -0.055 0.000 1.044 115 I HN 0.275 nan 8.210 nan 0.000 0.408 116 A N 0.624 123.328 122.820 -0.193 0.000 1.877 116 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 116 A C 2.360 179.804 177.584 -0.234 0.000 1.186 116 A CA 1.911 53.828 52.037 -0.199 0.000 0.620 116 A CB -0.574 18.268 19.000 -0.263 0.000 0.822 116 A HN 0.296 nan 8.150 nan 0.000 0.443 117 K N -0.639 119.546 120.400 -0.358 0.000 2.001 117 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 117 K C 2.095 178.636 176.600 -0.099 0.000 1.050 117 K CA 1.811 57.952 56.287 -0.243 0.000 0.934 117 K CB -0.157 32.239 32.500 -0.174 0.000 0.718 117 K HN 0.427 nan 8.250 nan 0.000 0.443 118 E N 0.657 120.820 120.200 -0.062 0.000 2.085 118 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 118 E C 2.116 178.703 176.600 -0.022 0.000 0.994 118 E CA 1.061 57.448 56.400 -0.021 0.000 0.801 118 E CB -0.216 29.484 29.700 0.000 0.000 0.743 118 E HN 0.367 nan 8.360 nan 0.000 0.453 119 L N 0.808 122.008 121.223 -0.037 0.000 2.131 119 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 119 L C 2.506 179.359 176.870 -0.029 0.000 1.092 119 L CA 0.832 55.655 54.840 -0.029 0.000 0.759 119 L CB -0.303 41.734 42.059 -0.036 0.000 0.903 119 L HN 0.027 nan 8.230 nan 0.000 0.435 120 S N -0.232 115.443 115.700 -0.042 0.000 2.356 120 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 120 S C 1.888 176.479 174.600 -0.015 0.000 1.032 120 S CA 1.158 59.337 58.200 -0.035 0.000 1.005 120 S CB -0.105 63.067 63.200 -0.047 0.000 0.867 120 S HN 0.353 nan 8.310 nan 0.000 0.449 121 K N 0.925 121.320 120.400 -0.009 0.000 2.107 121 K HA -0.124 4.196 4.320 -0.000 0.000 0.211 121 K C 1.929 178.532 176.600 0.006 0.000 1.049 121 K CA 1.246 57.536 56.287 0.004 0.000 0.927 121 K CB -0.191 32.315 32.500 0.010 0.000 0.714 121 K HN 0.256 nan 8.250 nan 0.000 0.452 122 R N 0.567 121.069 120.500 0.003 0.000 2.313 122 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 122 R C -0.007 176.293 176.300 0.001 0.000 0.958 122 R CA 0.113 56.216 56.100 0.006 0.000 1.047 122 R CB -0.121 30.184 30.300 0.009 0.000 0.955 122 R HN 0.288 nan 8.270 nan 0.000 0.481 123 N N 0.368 119.066 118.700 -0.004 0.000 2.815 123 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 123 N C -0.325 175.176 175.510 -0.014 0.000 1.114 123 N CA 1.092 54.138 53.050 -0.007 0.000 0.717 123 N CB -1.380 37.107 38.487 -0.001 0.000 1.074 123 N HN 0.186 nan 8.380 nan 0.000 0.555 124 V N -1.244 118.658 119.914 -0.020 0.000 2.567 124 V HA 0.556 4.676 4.120 -0.000 0.000 0.289 124 V C 0.590 176.659 176.094 -0.042 0.000 1.049 124 V CA -0.631 61.653 62.300 -0.025 0.000 0.969 124 V CB 1.708 33.518 31.823 -0.022 0.000 0.995 124 V HN 0.005 nan 8.190 nan 0.000 0.471 125 K N 5.859 126.227 120.400 -0.053 0.000 2.349 125 K HA 0.511 4.831 4.320 -0.000 0.000 0.288 125 K C -0.174 176.366 176.600 -0.099 0.000 1.058 125 K CA -0.164 56.069 56.287 -0.089 0.000 0.953 125 K CB 0.373 32.805 32.500 -0.113 0.000 0.997 125 K HN 0.649 nan 8.250 nan 0.000 0.477 126 I N 3.511 124.010 120.570 -0.119 0.000 2.934 126 I HA 0.427 4.597 4.170 -0.000 0.000 0.315 126 I C 0.317 176.349 176.117 -0.142 0.000 0.997 126 I CA -0.818 60.429 61.300 -0.088 0.000 1.184 126 I CB 0.653 38.618 38.000 -0.058 0.000 1.400 126 I HN 0.506 nan 8.210 nan 0.000 0.549 127 I N 3.205 123.780 120.570 0.008 0.000 2.608 127 I HA 0.155 4.325 4.170 -0.000 0.000 0.280 127 I C -1.092 175.254 176.117 0.381 0.000 1.186 127 I CA -0.361 60.987 61.300 0.080 0.000 1.081 127 I CB 1.352 39.431 38.000 0.131 0.000 1.272 127 I HN 0.121 nan 8.210 nan 0.000 0.460 128 F N 3.140 123.154 119.950 0.106 0.000 2.429 128 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 128 F C 1.268 177.182 175.800 0.190 0.000 1.109 128 F CA -1.159 56.870 58.000 0.048 0.000 1.232 128 F CB 0.908 39.929 39.000 0.036 0.000 1.157 128 F HN 0.402 nan 8.300 nan 0.000 0.564 129 G N 5.051 113.967 108.800 0.193 0.000 2.955 129 G HA2 0.523 4.483 3.960 -0.000 0.000 0.336 129 G HA3 0.523 4.483 3.960 -0.000 0.000 0.336 129 G C -0.404 174.654 174.900 0.264 0.000 1.264 129 G CA -0.462 44.817 45.100 0.299 0.000 1.096 129 G HN 0.362 nan 8.290 nan 0.000 0.486 130 I N 0.453 121.216 120.570 0.322 0.000 2.662 130 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 130 I C 0.011 176.337 176.117 0.348 0.000 1.046 130 I CA -1.750 59.709 61.300 0.265 0.000 1.361 130 I CB 1.007 39.209 38.000 0.337 0.000 1.429 130 I HN 0.377 nan 8.210 nan 0.000 0.558 131 W N 7.350 128.686 121.300 0.059 0.000 2.272 131 W HA 0.337 4.997 4.660 -0.000 0.000 0.318 131 W C -1.842 174.636 176.519 -0.069 0.000 1.255 131 W CA -1.928 55.409 57.345 -0.014 0.000 1.200 131 W CB 0.617 30.058 29.460 -0.030 0.000 1.170 131 W HN 0.368 nan 8.180 nan 0.000 0.549 132 P HA -0.235 nan 4.420 nan 0.000 0.216 132 P C -1.309 175.634 177.300 -0.595 0.000 1.157 132 P CA 3.041 65.702 63.100 -0.732 0.000 0.880 132 P CB -0.712 29.929 31.700 -1.765 0.000 0.791 133 P HA -0.158 nan 4.420 nan 0.000 0.216 133 P C 1.287 178.460 177.300 -0.211 0.000 1.154 133 P CA 1.613 64.375 63.100 -0.562 0.000 0.865 133 P CB -0.470 30.651 31.700 -0.965 0.000 0.789 134 V N -5.629 114.245 119.914 -0.067 0.000 3.376 134 V HA 0.182 4.302 4.120 -0.000 0.000 0.313 134 V C 1.723 177.919 176.094 0.170 0.000 1.393 134 V CA -0.131 62.221 62.300 0.087 0.000 1.125 134 V CB -1.393 30.524 31.823 0.156 0.000 1.037 134 V HN -0.023 nan 8.190 nan 0.000 0.440 135 Y N 2.583 122.893 120.300 0.016 0.000 2.163 135 Y HA -0.061 4.489 4.550 -0.000 0.000 0.288 135 Y C 2.327 178.313 175.900 0.144 0.000 1.136 135 Y CA 2.229 60.387 58.100 0.096 0.000 1.147 135 Y CB -0.205 38.255 38.460 0.000 0.000 0.987 135 Y HN 0.338 nan 8.280 nan 0.000 0.509 136 N N 0.410 119.081 118.700 -0.048 0.000 2.084 136 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 136 N C 1.881 177.350 175.510 -0.068 0.000 1.030 136 N CA 1.780 54.760 53.050 -0.117 0.000 0.849 136 N CB -0.580 37.900 38.487 -0.012 0.000 1.012 136 N HN 0.435 nan 8.380 nan 0.000 0.423 137 I N 0.739 121.322 120.570 0.021 0.000 2.394 137 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 137 I C 1.909 178.108 176.117 0.138 0.000 1.136 137 I CA 0.739 62.076 61.300 0.062 0.000 1.425 137 I CB -0.400 37.650 38.000 0.083 0.000 1.079 137 I HN -0.061 nan 8.210 nan 0.000 0.425 138 F N 0.399 120.382 119.950 0.055 0.000 2.128 138 F HA -0.179 4.348 4.527 -0.000 0.000 0.295 138 F C 2.290 178.225 175.800 0.225 0.000 1.100 138 F CA 1.598 59.718 58.000 0.199 0.000 1.260 138 F CB -0.351 38.752 39.000 0.171 0.000 1.009 138 F HN -0.014 nan 8.300 nan 0.000 0.476 139 M N 0.619 120.210 119.600 -0.016 0.000 2.108 139 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 139 M C 2.216 178.503 176.300 -0.021 0.000 1.066 139 M CA 1.617 56.881 55.300 -0.060 0.000 1.107 139 M CB -1.520 30.962 32.600 -0.197 0.000 1.356 139 M HN 0.193 nan 8.290 nan 0.000 0.406 140 K N 0.765 121.130 120.400 -0.060 0.000 1.988 140 K HA -0.224 4.096 4.320 -0.000 0.000 0.221 140 K C 1.611 178.124 176.600 -0.146 0.000 1.053 140 K CA 2.053 58.294 56.287 -0.077 0.000 0.959 140 K CB -0.196 32.268 32.500 -0.060 0.000 0.728 140 K HN 0.326 nan 8.250 nan 0.000 0.447 141 N N -0.075 118.500 118.700 -0.207 0.000 2.272 141 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 141 N C 1.691 176.801 175.510 -0.667 0.000 1.014 141 N CA 1.229 53.992 53.050 -0.478 0.000 0.870 141 N CB -0.514 37.600 38.487 -0.623 0.000 0.975 141 N HN 0.400 nan 8.380 nan 0.000 0.433 142 Y N 1.666 121.691 120.300 -0.458 0.000 2.220 142 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 142 Y C 2.395 178.204 175.900 -0.152 0.000 1.129 142 Y CA 1.400 59.371 58.100 -0.215 0.000 1.161 142 Y CB -0.153 38.245 38.460 -0.104 0.000 0.997 142 Y HN -0.116 nan 8.280 nan 0.000 0.522 143 K N 0.097 120.336 120.400 -0.268 0.000 2.097 143 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 143 K C 1.170 177.604 176.600 -0.277 0.000 1.050 143 K CA 1.335 57.456 56.287 -0.277 0.000 0.938 143 K CB -0.122 32.318 32.500 -0.100 0.000 0.718 143 K HN 0.335 nan 8.250 nan 0.000 0.442 144 N N 0.492 119.036 118.700 -0.261 0.000 2.575 144 N HA -0.028 4.712 4.740 -0.000 0.000 0.192 144 N C 0.545 175.900 175.510 -0.257 0.000 1.200 144 N CA 1.077 53.990 53.050 -0.229 0.000 0.897 144 N CB 0.257 38.614 38.487 -0.218 0.000 0.990 144 N HN 0.397 nan 8.380 nan 0.000 0.449 145 G N 1.396 110.004 108.800 -0.321 0.000 2.321 145 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.287 145 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.287 145 G C 1.167 175.922 174.900 -0.242 0.000 1.018 145 G CA 0.537 45.476 45.100 -0.269 0.000 0.855 145 G HN 0.248 nan 8.290 nan 0.000 0.507 146 K N -0.602 119.564 120.400 -0.390 0.000 2.062 146 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 146 K C 1.933 178.375 176.600 -0.263 0.000 1.051 146 K CA 1.106 57.160 56.287 -0.389 0.000 0.941 146 K CB -0.339 31.808 32.500 -0.587 0.000 0.719 146 K HN 0.458 nan 8.250 nan 0.000 0.440 147 F N 2.238 122.141 119.950 -0.078 0.000 2.771 147 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 147 F C 1.453 177.288 175.800 0.058 0.000 1.177 147 F CA -0.014 57.950 58.000 -0.061 0.000 1.450 147 F CB -0.784 38.218 39.000 0.003 0.000 1.114 147 F HN 0.001 nan 8.300 nan 0.000 0.587 148 D N 0.493 120.979 120.400 0.144 0.000 2.126 148 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 148 D C 1.860 178.241 176.300 0.135 0.000 1.001 148 D CA 1.484 55.556 54.000 0.121 0.000 0.841 148 D CB -0.349 40.461 40.800 0.017 0.000 0.949 148 D HN 0.153 nan 8.370 nan 0.000 0.446 149 N N 0.419 119.173 118.700 0.090 0.000 2.512 149 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 149 N C 0.705 176.291 175.510 0.126 0.000 1.073 149 N CA 0.589 53.691 53.050 0.085 0.000 0.911 149 N CB 0.095 38.607 38.487 0.043 0.000 0.964 149 N HN 0.208 nan 8.380 nan 0.000 0.447 150 D N 0.248 120.745 120.400 0.163 0.000 2.305 150 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 150 D C 1.088 177.683 176.300 0.491 0.000 0.974 150 D CA 0.383 54.497 54.000 0.190 0.000 0.871 150 D CB 0.096 40.863 40.800 -0.056 0.000 0.947 150 D HN 0.236 nan 8.370 nan 0.000 0.516 151 M N 0.591 120.515 119.600 0.539 0.000 2.686 151 M HA 0.169 4.649 4.480 -0.000 0.000 0.216 151 M C 0.082 176.558 176.300 0.293 0.000 1.221 151 M CA 0.135 55.769 55.300 0.557 0.000 0.992 151 M CB 0.285 33.174 32.600 0.482 0.000 1.739 151 M HN -0.196 nan 8.290 nan 0.000 0.461 152 I N 1.687 122.410 120.570 0.256 0.000 2.322 152 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 152 I C -0.244 175.954 176.117 0.135 0.000 1.060 152 I CA -0.167 61.229 61.300 0.160 0.000 1.309 152 I CB 0.607 38.684 38.000 0.128 0.000 1.415 152 I HN 0.211 nan 8.210 nan 0.000 0.492 153 I N 6.706 127.335 120.570 0.098 0.000 2.307 153 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 153 I C 1.027 177.178 176.117 0.057 0.000 1.021 153 I CA -0.408 60.934 61.300 0.071 0.000 1.224 153 I CB 1.081 39.110 38.000 0.049 0.000 1.376 153 I HN 0.551 nan 8.210 nan 0.000 0.470 154 D N 4.579 125.012 120.400 0.054 0.000 2.973 154 D HA -0.276 4.364 4.640 -0.000 0.000 0.203 154 D C 1.167 177.489 176.300 0.036 0.000 1.096 154 D CA 1.857 55.882 54.000 0.043 0.000 0.876 154 D CB -0.007 40.815 40.800 0.037 0.000 0.979 154 D HN 0.459 nan 8.370 nan 0.000 0.495 155 K N 1.249 121.668 120.400 0.032 0.000 3.386 155 K HA -0.112 4.208 4.320 -0.000 0.000 0.290 155 K C -0.008 176.609 176.600 0.028 0.000 0.745 155 K CA 0.204 56.507 56.287 0.027 0.000 1.009 155 K CB -0.417 32.096 32.500 0.023 0.000 1.031 155 K HN 0.205 nan 8.250 nan 0.000 0.406 156 D N 1.228 121.647 120.400 0.032 0.000 2.782 156 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 156 D C -0.505 175.816 176.300 0.034 0.000 1.165 156 D CA 1.275 55.295 54.000 0.033 0.000 0.664 156 D CB -0.219 40.597 40.800 0.026 0.000 1.056 156 D HN 0.421 nan 8.370 nan 0.000 0.423 157 K N -0.188 120.235 120.400 0.038 0.000 2.177 157 K HA 0.472 4.792 4.320 -0.000 0.000 0.238 157 K C 0.180 176.810 176.600 0.051 0.000 1.015 157 K CA -0.749 55.561 56.287 0.038 0.000 0.922 157 K CB 1.050 33.569 32.500 0.031 0.000 1.127 157 K HN -0.183 nan 8.250 nan 0.000 0.469 158 K N 1.809 122.240 120.400 0.051 0.000 2.545 158 K HA 0.241 4.561 4.320 -0.000 0.000 0.252 158 K C -0.588 176.049 176.600 0.062 0.000 0.948 158 K CA -0.372 55.957 56.287 0.070 0.000 0.827 158 K CB 1.156 33.696 32.500 0.067 0.000 1.128 158 K HN 0.581 nan 8.250 nan 0.000 0.429 159 M N 2.709 122.354 119.600 0.074 0.000 2.189 159 M HA -0.155 4.325 4.480 -0.000 0.000 0.319 159 M C -0.150 176.162 176.300 0.021 0.000 0.991 159 M CA 1.111 56.428 55.300 0.028 0.000 1.000 159 M CB 0.230 32.844 32.600 0.023 0.000 1.542 159 M HN 0.666 nan 8.290 nan 0.000 0.442 160 N N 4.076 122.759 118.700 -0.028 0.000 2.990 160 N HA 0.349 5.089 4.740 -0.000 0.000 0.288 160 N C -1.262 174.185 175.510 -0.105 0.000 1.624 160 N CA -0.270 52.758 53.050 -0.038 0.000 0.961 160 N CB 0.047 38.514 38.487 -0.033 0.000 1.259 160 N HN 0.530 nan 8.380 nan 0.000 0.489 161 I N 2.015 122.500 120.570 -0.142 0.000 2.668 161 I HA -0.076 4.094 4.170 -0.000 0.000 0.285 161 I C 1.392 177.373 176.117 -0.226 0.000 1.168 161 I CA 0.151 61.255 61.300 -0.327 0.000 1.424 161 I CB 0.866 38.607 38.000 -0.432 0.000 1.377 161 I HN 0.457 nan 8.210 nan 0.000 0.560 162 L N 4.925 125.995 121.223 -0.256 0.000 2.185 162 L HA 0.182 4.522 4.340 -0.000 0.000 0.198 162 L C 0.495 177.295 176.870 -0.116 0.000 1.079 162 L CA 1.321 56.058 54.840 -0.171 0.000 0.780 162 L CB 0.430 42.336 42.059 -0.255 0.000 0.955 162 L HN 0.655 nan 8.230 nan 0.000 0.462 163 D N -1.081 119.230 120.400 -0.149 0.000 2.552 163 D HA 0.467 5.107 4.640 -0.000 0.000 0.239 163 D C -1.238 175.039 176.300 -0.038 0.000 1.139 163 D CA -0.381 53.611 54.000 -0.013 0.000 0.914 163 D CB 2.281 43.152 40.800 0.118 0.000 1.461 163 D HN -0.006 nan 8.370 nan 0.000 0.462 164 M N 2.182 121.839 119.600 0.094 0.000 2.149 164 M HA 0.380 4.860 4.480 -0.000 0.000 0.273 164 M C -1.246 175.263 176.300 0.347 0.000 0.972 164 M CA -0.399 55.038 55.300 0.227 0.000 0.984 164 M CB 1.766 34.491 32.600 0.208 0.000 1.699 164 M HN 0.142 nan 8.290 nan 0.000 0.462 165 L N 3.621 125.054 121.223 0.349 0.000 2.341 165 L HA 0.794 5.134 4.340 -0.000 0.000 0.267 165 L C -2.395 174.566 176.870 0.152 0.000 1.009 165 L CA -2.193 52.789 54.840 0.237 0.000 0.819 165 L CB 1.716 43.903 42.059 0.213 0.000 1.323 165 L HN 0.338 nan 8.230 nan 0.000 0.425 166 P HA 0.208 nan 4.420 nan 0.000 0.275 166 P C -1.251 176.203 177.300 0.258 0.000 1.228 166 P CA 0.037 62.982 63.100 -0.259 0.000 0.786 166 P CB 1.054 32.382 31.700 -0.621 0.000 0.927 167 F N 1.695 121.743 119.950 0.163 0.000 2.639 167 F HA 0.342 4.869 4.527 -0.000 0.000 0.326 167 F C -2.103 173.925 175.800 0.379 0.000 1.150 167 F CA -0.723 57.472 58.000 0.325 0.000 1.057 167 F CB 1.660 40.877 39.000 0.362 0.000 1.300 167 F HN 0.125 nan 8.300 nan 0.000 0.486 168 D N 4.687 124.918 120.400 -0.283 0.000 2.505 168 D HA 0.472 5.112 4.640 -0.000 0.000 0.250 168 D C 0.183 176.125 176.300 -0.598 0.000 1.164 168 D CA -0.043 53.859 54.000 -0.163 0.000 0.870 168 D CB 2.217 43.273 40.800 0.427 0.000 1.160 168 D HN 0.754 nan 8.370 nan 0.000 0.549 169 A N 2.751 125.110 122.820 -0.769 0.000 2.239 169 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 169 A C 1.818 179.283 177.584 -0.199 0.000 1.171 169 A CA 0.512 52.294 52.037 -0.425 0.000 0.768 169 A CB 0.024 18.924 19.000 -0.167 0.000 0.790 169 A HN 0.463 nan 8.150 nan 0.000 0.478 170 S N -0.498 114.992 115.700 -0.351 0.000 2.414 170 S HA 0.143 4.613 4.470 -0.000 0.000 0.227 170 S C 0.011 174.370 174.600 -0.401 0.000 1.022 170 S CA 0.399 58.327 58.200 -0.454 0.000 0.958 170 S CB -0.202 62.520 63.200 -0.797 0.000 0.797 170 S HN 0.502 nan 8.310 nan 0.000 0.493 171 F N 2.272 122.264 119.950 0.071 0.000 2.408 171 F HA 0.394 4.921 4.527 -0.000 0.000 0.344 171 F C 1.065 176.904 175.800 0.065 0.000 1.112 171 F CA -1.767 56.269 58.000 0.060 0.000 1.096 171 F CB 0.624 39.648 39.000 0.040 0.000 1.129 171 F HN -0.073 nan 8.300 nan 0.000 0.486 172 D N 0.417 120.975 120.400 0.263 0.000 2.154 172 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 172 D C 1.033 177.316 176.300 -0.029 0.000 0.977 172 D CA 1.456 55.575 54.000 0.199 0.000 0.869 172 D CB -0.080 40.925 40.800 0.341 0.000 1.022 172 D HN 0.562 nan 8.370 nan 0.000 0.461 173 T N -2.831 111.727 114.554 0.008 0.000 2.927 173 T HA 0.630 4.980 4.350 -0.000 0.000 0.286 173 T C 1.067 175.721 174.700 -0.077 0.000 1.040 173 T CA -0.310 61.736 62.100 -0.091 0.000 1.010 173 T CB 2.027 70.867 68.868 -0.047 0.000 1.177 173 T HN -0.023 nan 8.240 nan 0.000 0.546 174 A N 0.681 123.423 122.820 -0.130 0.000 2.131 174 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 174 A C 2.117 179.601 177.584 -0.167 0.000 1.158 174 A CA 1.549 53.474 52.037 -0.187 0.000 0.665 174 A CB -1.096 17.802 19.000 -0.171 0.000 0.795 174 A HN 0.910 nan 8.150 nan 0.000 0.460 175 N N -0.171 118.470 118.700 -0.097 0.000 2.463 175 N HA -0.105 4.634 4.740 -0.000 0.000 0.181 175 N C 0.248 175.715 175.510 -0.071 0.000 1.078 175 N CA 1.053 54.059 53.050 -0.074 0.000 0.902 175 N CB -0.105 38.364 38.487 -0.030 0.000 0.970 175 N HN 0.433 nan 8.380 nan 0.000 0.451 176 D N 0.954 121.319 120.400 -0.058 0.000 2.305 176 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 176 D C 1.128 177.323 176.300 -0.174 0.000 0.974 176 D CA -0.037 53.975 54.000 0.020 0.000 0.871 176 D CB 0.362 41.294 40.800 0.220 0.000 0.947 176 D HN 0.523 nan 8.370 nan 0.000 0.516 177 I N 1.107 121.313 120.570 -0.606 0.000 2.683 177 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 177 I C 0.290 176.141 176.117 -0.444 0.000 1.175 177 I CA -0.788 59.838 61.300 -1.122 0.000 1.429 177 I CB 0.553 38.011 38.000 -0.903 0.000 1.371 177 I HN -0.263 nan 8.210 nan 0.000 0.569 178 D N 4.215 124.441 120.400 -0.290 0.000 2.440 178 D HA 0.133 4.773 4.640 -0.000 0.000 0.269 178 D C 0.557 176.784 176.300 -0.121 0.000 1.249 178 D CA -0.230 53.703 54.000 -0.112 0.000 1.055 178 D CB 0.512 41.305 40.800 -0.011 0.000 1.104 178 D HN 0.686 nan 8.370 nan 0.000 0.561 179 E N -0.756 119.402 120.200 -0.070 0.000 2.028 179 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 179 E C 1.735 178.299 176.600 -0.060 0.000 0.984 179 E CA 0.735 57.098 56.400 -0.060 0.000 0.800 179 E CB -0.095 29.583 29.700 -0.037 0.000 0.758 179 E HN 0.678 nan 8.360 nan 0.000 0.448 180 E N 0.594 120.765 120.200 -0.049 0.000 2.033 180 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 180 E C 2.004 178.551 176.600 -0.088 0.000 1.011 180 E CA 2.196 58.567 56.400 -0.048 0.000 0.815 180 E CB 0.039 29.721 29.700 -0.030 0.000 0.755 180 E HN 0.177 nan 8.360 nan 0.000 0.451 181 T N 0.878 115.351 114.554 -0.135 0.000 2.788 181 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 181 T C 1.819 176.348 174.700 -0.284 0.000 1.044 181 T CA 1.457 63.373 62.100 -0.307 0.000 1.139 181 T CB -0.276 68.407 68.868 -0.308 0.000 0.867 181 T HN 0.185 nan 8.240 nan 0.000 0.454 182 K N 1.365 121.664 120.400 -0.168 0.000 2.103 182 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 182 K C 1.088 177.683 176.600 -0.008 0.000 1.048 182 K CA 1.358 57.603 56.287 -0.070 0.000 0.930 182 K CB -0.066 32.383 32.500 -0.084 0.000 0.716 182 K HN 0.238 nan 8.250 nan 0.000 0.444 183 N N 1.028 119.711 118.700 -0.027 0.000 2.214 183 N HA -0.027 4.713 4.740 -0.000 0.000 0.214 183 N C -0.351 175.167 175.510 0.013 0.000 1.132 183 N CA -0.083 52.969 53.050 0.003 0.000 0.856 183 N CB -0.040 38.444 38.487 -0.005 0.000 1.020 183 N HN 0.214 nan 8.380 nan 0.000 0.509 184 N N 1.341 120.044 118.700 0.004 0.000 2.415 184 N HA -0.058 4.682 4.740 -0.000 0.000 0.248 184 N C 1.347 176.908 175.510 0.085 0.000 1.271 184 N CA -0.030 53.041 53.050 0.036 0.000 0.913 184 N CB 0.977 39.481 38.487 0.029 0.000 1.129 184 N HN -0.137 nan 8.380 nan 0.000 0.444 185 K N 1.396 121.835 120.400 0.065 0.000 2.057 185 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 185 K C 1.232 177.865 176.600 0.055 0.000 1.049 185 K CA 1.555 57.873 56.287 0.051 0.000 0.931 185 K CB 0.089 32.607 32.500 0.030 0.000 0.714 185 K HN 0.451 nan 8.250 nan 0.000 0.440 186 R N -0.717 119.825 120.500 0.069 0.000 2.193 186 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 186 R C 1.868 178.111 176.300 -0.095 0.000 1.055 186 R CA 1.116 57.203 56.100 -0.022 0.000 0.995 186 R CB -0.534 29.698 30.300 -0.113 0.000 0.893 186 R HN 0.370 nan 8.270 nan 0.000 0.459 187 Y N 0.685 120.919 120.300 -0.110 0.000 2.389 187 Y HA 0.139 4.689 4.550 -0.000 0.000 0.292 187 Y C 1.919 177.785 175.900 -0.057 0.000 1.117 187 Y CA -0.073 57.935 58.100 -0.155 0.000 1.195 187 Y CB -0.536 37.828 38.460 -0.161 0.000 1.076 187 Y HN 0.093 nan 8.280 nan 0.000 0.548 188 N N 0.711 119.499 118.700 0.147 0.000 2.106 188 N HA -0.326 4.414 4.740 -0.000 0.000 0.200 188 N C 1.867 177.433 175.510 0.093 0.000 1.014 188 N CA 2.485 55.599 53.050 0.106 0.000 0.891 188 N CB -0.449 38.081 38.487 0.072 0.000 1.069 188 N HN 0.435 nan 8.380 nan 0.000 0.490 189 M N 0.774 120.417 119.600 0.072 0.000 2.086 189 M HA -0.041 4.439 4.480 -0.000 0.000 0.261 189 M C 0.816 177.167 176.300 0.085 0.000 1.067 189 M CA 1.259 56.604 55.300 0.075 0.000 1.116 189 M CB -0.795 31.851 32.600 0.077 0.000 1.348 189 M HN -0.032 nan 8.290 nan 0.000 0.407 190 L N 1.928 123.185 121.223 0.057 0.000 2.474 190 L HA 0.177 4.517 4.340 -0.000 0.000 0.259 190 L C 0.088 177.089 176.870 0.219 0.000 1.232 190 L CA -0.185 54.682 54.840 0.045 0.000 0.821 190 L CB 0.002 41.950 42.059 -0.185 0.000 1.108 190 L HN 0.472 nan 8.230 nan 0.000 0.495 191 Q N -0.499 119.479 119.800 0.297 0.000 2.702 191 Q HA 0.273 4.613 4.340 -0.000 0.000 0.289 191 Q C -0.946 175.175 176.000 0.203 0.000 0.923 191 Q CA -1.015 54.966 55.803 0.297 0.000 0.787 191 Q CB 1.214 30.029 28.738 0.127 0.000 1.476 191 Q HN 0.576 nan 8.270 nan 0.000 0.402 192 N N -0.075 118.614 118.700 -0.017 0.000 2.735 192 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 192 N C -0.514 175.026 175.510 0.050 0.000 1.083 192 N CA 1.562 54.586 53.050 -0.043 0.000 0.703 192 N CB -1.361 37.133 38.487 0.011 0.000 1.005 192 N HN 0.757 nan 8.380 nan 0.000 0.550 193 Y N -1.734 118.626 120.300 0.100 0.000 2.485 193 Y HA 0.262 4.812 4.550 -0.000 0.000 0.260 193 Y C 1.366 177.404 175.900 0.231 0.000 1.173 193 Y CA -0.137 58.070 58.100 0.179 0.000 1.252 193 Y CB -0.360 38.187 38.460 0.145 0.000 1.123 193 Y HN 0.078 nan 8.280 nan 0.000 0.524 194 T N -1.956 112.600 114.554 0.002 0.000 2.788 194 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 194 T C 1.225 176.048 174.700 0.205 0.000 1.007 194 T CA -0.457 61.700 62.100 0.096 0.000 1.005 194 T CB 1.028 69.868 68.868 -0.047 0.000 1.012 194 T HN 0.338 nan 8.240 nan 0.000 0.530 195 I N 0.133 120.835 120.570 0.219 0.000 2.454 195 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 195 I C 2.720 178.876 176.117 0.066 0.000 1.156 195 I CA 1.543 63.057 61.300 0.357 0.000 1.433 195 I CB -0.408 37.809 38.000 0.361 0.000 1.082 195 I HN 0.858 nan 8.210 nan 0.000 0.432 196 E N 1.004 121.043 120.200 -0.269 0.000 2.102 196 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 196 E C 1.482 177.979 176.600 -0.172 0.000 0.971 196 E CA 0.814 56.951 56.400 -0.438 0.000 0.821 196 E CB 0.212 29.517 29.700 -0.657 0.000 0.777 196 E HN 0.355 nan 8.360 nan 0.000 0.460 197 D N 0.596 120.931 120.400 -0.109 0.000 2.219 197 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 197 D C 2.072 178.354 176.300 -0.030 0.000 0.970 197 D CA 1.336 55.294 54.000 -0.070 0.000 0.851 197 D CB 0.055 40.805 40.800 -0.083 0.000 0.943 197 D HN 0.296 nan 8.370 nan 0.000 0.488 198 V N -0.976 118.962 119.914 0.040 0.000 2.591 198 V HA 0.082 4.202 4.120 -0.000 0.000 0.249 198 V C 2.232 178.227 176.094 -0.166 0.000 1.053 198 V CA 1.331 63.643 62.300 0.020 0.000 1.068 198 V CB -0.655 31.274 31.823 0.176 0.000 0.689 198 V HN 0.081 nan 8.190 nan 0.000 0.462 199 A N 1.288 123.974 122.820 -0.222 0.000 1.898 199 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 199 A C 2.118 179.498 177.584 -0.341 0.000 1.181 199 A CA 2.126 53.804 52.037 -0.598 0.000 0.620 199 A CB -0.960 17.734 19.000 -0.510 0.000 0.819 199 A HN 0.721 nan 8.150 nan 0.000 0.442 200 N N -0.103 118.497 118.700 -0.166 0.000 2.135 200 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 200 N C 1.814 177.283 175.510 -0.068 0.000 1.027 200 N CA 0.981 53.989 53.050 -0.071 0.000 0.849 200 N CB -0.213 38.245 38.487 -0.049 0.000 1.002 200 N HN 0.374 nan 8.380 nan 0.000 0.425 201 L N 2.129 123.304 121.223 -0.080 0.000 2.013 201 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 201 L C 2.016 178.854 176.870 -0.055 0.000 1.073 201 L CA 1.647 56.449 54.840 -0.064 0.000 0.753 201 L CB -0.672 41.367 42.059 -0.034 0.000 0.890 201 L HN 0.202 nan 8.230 nan 0.000 0.432 202 I N -0.555 119.976 120.570 -0.065 0.000 2.226 202 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 202 I C 2.494 178.666 176.117 0.092 0.000 1.100 202 I CA 1.422 62.743 61.300 0.035 0.000 1.374 202 I CB -0.426 37.498 38.000 -0.126 0.000 1.057 202 I HN 0.420 nan 8.210 nan 0.000 0.413 203 H N 0.482 119.482 119.070 -0.117 0.000 2.524 203 H HA -0.148 4.408 4.556 -0.000 0.000 0.282 203 H C 2.053 177.335 175.328 -0.076 0.000 1.016 203 H CA 1.534 57.528 56.048 -0.090 0.000 1.270 203 H CB 0.085 29.767 29.762 -0.135 0.000 1.394 203 H HN 0.314 nan 8.280 nan 0.000 0.568 204 Q N 0.087 119.763 119.800 -0.207 0.000 2.123 204 Q HA 0.043 4.383 4.340 -0.000 0.000 0.196 204 Q C 1.760 177.589 176.000 -0.284 0.000 0.958 204 Q CA 1.016 56.651 55.803 -0.280 0.000 0.841 204 Q CB 0.323 28.949 28.738 -0.187 0.000 0.915 204 Q HN 0.359 nan 8.270 nan 0.000 0.455 205 K N -1.308 118.887 120.400 -0.341 0.000 2.365 205 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 205 K C 0.414 176.496 176.600 -0.864 0.000 1.042 205 K CA 0.783 56.681 56.287 -0.647 0.000 0.987 205 K CB 0.493 32.439 32.500 -0.923 0.000 0.779 205 K HN 0.268 nan 8.250 nan 0.000 0.484 206 Y N -1.282 118.985 120.300 -0.054 0.000 2.438 206 Y HA 0.233 4.783 4.550 -0.000 0.000 0.274 206 Y C 0.944 176.841 175.900 -0.006 0.000 1.085 206 Y CA -0.070 58.015 58.100 -0.024 0.000 1.199 206 Y CB 1.163 39.620 38.460 -0.006 0.000 1.317 206 Y HN 0.102 nan 8.280 nan 0.000 0.545 207 G N 1.297 110.174 108.800 0.127 0.000 2.512 207 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 207 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 207 G C -0.805 174.293 174.900 0.330 0.000 1.295 207 G CA -0.926 44.299 45.100 0.208 0.000 0.934 207 G HN 0.065 nan 8.290 nan 0.000 0.554 208 K N 0.678 121.221 120.400 0.238 0.000 2.368 208 K HA 0.444 4.764 4.320 -0.000 0.000 0.282 208 K C 1.033 177.683 176.600 0.082 0.000 1.035 208 K CA 0.480 56.819 56.287 0.086 0.000 0.973 208 K CB 0.600 33.114 32.500 0.024 0.000 0.957 208 K HN 0.638 nan 8.250 nan 0.000 0.474 209 I N -0.428 120.186 120.570 0.073 0.000 3.204 209 I HA 0.373 4.543 4.170 -0.000 0.000 0.313 209 I C -0.054 176.104 176.117 0.068 0.000 1.082 209 I CA -0.958 60.390 61.300 0.080 0.000 1.033 209 I CB 1.551 39.622 38.000 0.118 0.000 1.304 209 I HN 0.584 nan 8.210 nan 0.000 0.536 210 N N 1.471 120.205 118.700 0.056 0.000 2.547 210 N HA 0.463 5.203 4.740 -0.000 0.000 0.285 210 N C -1.135 174.390 175.510 0.026 0.000 1.600 210 N CA -0.449 52.624 53.050 0.038 0.000 0.872 210 N CB 0.652 39.152 38.487 0.021 0.000 1.412 210 N HN 0.743 nan 8.380 nan 0.000 0.489 211 M N 0.950 120.574 119.600 0.040 0.000 2.355 211 M HA 0.210 4.690 4.480 -0.000 0.000 0.232 211 M C -2.238 174.070 176.300 0.013 0.000 0.988 211 M CA -0.542 54.764 55.300 0.010 0.000 0.931 211 M CB 2.223 34.821 32.600 -0.004 0.000 2.294 211 M HN 0.157 nan 8.290 nan 0.000 0.459 212 L N 4.807 126.014 121.223 -0.027 0.000 2.325 212 L HA 0.810 5.150 4.340 -0.000 0.000 0.281 212 L C -1.545 175.250 176.870 -0.126 0.000 1.004 212 L CA -0.496 54.287 54.840 -0.095 0.000 0.823 212 L CB 1.793 43.775 42.059 -0.127 0.000 1.236 212 L HN 0.491 nan 8.230 nan 0.000 0.415 213 V N 5.119 124.921 119.914 -0.186 0.000 2.459 213 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 213 V C -0.727 175.230 176.094 -0.229 0.000 1.029 213 V CA -0.625 61.569 62.300 -0.176 0.000 0.874 213 V CB 1.456 33.173 31.823 -0.177 0.000 0.985 213 V HN 0.766 nan 8.190 nan 0.000 0.438 214 H N 3.754 122.687 119.070 -0.230 0.000 2.638 214 H HA 0.471 5.027 4.556 -0.000 0.000 0.317 214 H C -0.838 174.390 175.328 -0.167 0.000 1.006 214 H CA -0.132 55.789 56.048 -0.212 0.000 1.222 214 H CB 1.730 31.399 29.762 -0.155 0.000 1.419 214 H HN 0.554 nan 8.280 nan 0.000 0.489 215 S N 6.916 122.394 115.700 -0.369 0.000 2.235 215 S HA 0.348 4.818 4.470 -0.000 0.000 0.152 215 S C -1.319 173.107 174.600 -0.290 0.000 1.649 215 S CA -0.638 57.429 58.200 -0.222 0.000 1.277 215 S CB -0.917 62.182 63.200 -0.167 0.000 1.299 215 S HN 0.628 nan 8.310 nan 0.000 0.388 216 L N -0.030 120.961 121.223 -0.387 0.000 2.465 216 L HA 1.126 5.466 4.340 -0.000 0.000 0.257 216 L C -0.884 175.887 176.870 -0.165 0.000 0.988 216 L CA -0.865 53.782 54.840 -0.322 0.000 0.827 216 L CB 1.413 43.217 42.059 -0.424 0.000 1.397 216 L HN 0.189 nan 8.230 nan 0.000 0.410 217 A N 1.280 123.999 122.820 -0.168 0.000 2.597 217 A HA 0.883 5.203 4.320 -0.000 0.000 0.292 217 A C -1.719 175.754 177.584 -0.186 0.000 1.057 217 A CA -0.456 51.515 52.037 -0.110 0.000 0.674 217 A CB 1.740 20.719 19.000 -0.035 0.000 1.278 217 A HN 0.767 nan 8.150 nan 0.000 0.416 218 N N -0.899 117.701 118.700 -0.167 0.000 2.636 218 N HA 0.754 5.494 4.740 -0.000 0.000 0.261 218 N C -1.486 173.941 175.510 -0.138 0.000 1.195 218 N CA 0.498 53.441 53.050 -0.179 0.000 0.902 218 N CB 2.246 40.586 38.487 -0.244 0.000 1.627 218 N HN 1.721 nan 8.380 nan 0.000 0.491 219 A N 2.039 124.787 122.820 -0.119 0.000 2.579 219 A HA 0.278 4.598 4.320 -0.000 0.000 0.288 219 A C 0.579 178.117 177.584 -0.077 0.000 1.079 219 A CA -0.480 51.488 52.037 -0.115 0.000 0.889 219 A CB 0.486 19.384 19.000 -0.171 0.000 1.439 219 A HN 0.657 nan 8.150 nan 0.000 0.399 220 K N 0.703 121.078 120.400 -0.042 0.000 2.173 220 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 220 K C 0.458 177.046 176.600 -0.020 0.000 1.046 220 K CA 2.070 58.349 56.287 -0.013 0.000 0.929 220 K CB 0.148 32.651 32.500 0.005 0.000 0.720 220 K HN 0.785 nan 8.250 nan 0.000 0.453 221 E N 0.319 120.498 120.200 -0.036 0.000 2.609 221 E HA 0.013 4.363 4.350 -0.000 0.000 0.208 221 E C 0.803 177.362 176.600 -0.069 0.000 1.013 221 E CA -0.214 56.164 56.400 -0.036 0.000 1.093 221 E CB 0.820 30.511 29.700 -0.015 0.000 1.129 221 E HN -0.012 nan 8.360 nan 0.000 0.450 222 V N 0.809 120.663 119.914 -0.100 0.000 2.453 222 V HA -0.390 3.730 4.120 -0.000 0.000 0.252 222 V C 1.823 177.839 176.094 -0.131 0.000 1.068 222 V CA 2.144 64.348 62.300 -0.161 0.000 1.070 222 V CB -0.036 31.687 31.823 -0.167 0.000 0.664 222 V HN 0.420 nan 8.190 nan 0.000 0.461 223 Q N -0.166 119.590 119.800 -0.075 0.000 1.990 223 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 223 Q C 0.975 176.948 176.000 -0.045 0.000 0.980 223 Q CA 1.091 56.864 55.803 -0.050 0.000 0.832 223 Q CB -0.126 28.601 28.738 -0.019 0.000 0.897 223 Q HN 0.572 nan 8.270 nan 0.000 0.427 224 K N 2.542 122.922 120.400 -0.033 0.000 2.414 224 K HA -0.034 4.286 4.320 -0.000 0.000 0.272 224 K C -0.519 176.065 176.600 -0.027 0.000 0.993 224 K CA -0.113 56.161 56.287 -0.021 0.000 0.964 224 K CB 0.201 32.695 32.500 -0.010 0.000 0.925 224 K HN 0.173 nan 8.250 nan 0.000 0.487 225 D N 2.800 123.192 120.400 -0.014 0.000 2.302 225 D HA -0.002 4.638 4.640 -0.000 0.000 0.248 225 D C 1.224 177.527 176.300 0.005 0.000 1.094 225 D CA -0.409 53.586 54.000 -0.009 0.000 0.897 225 D CB 0.800 41.600 40.800 -0.000 0.000 1.200 225 D HN 0.402 nan 8.370 nan 0.000 0.429 226 L N 1.040 122.272 121.223 0.016 0.000 2.167 226 L HA -0.348 3.992 4.340 -0.000 0.000 0.241 226 L C 2.470 179.357 176.870 0.028 0.000 1.123 226 L CA 1.699 56.565 54.840 0.042 0.000 0.849 226 L CB -0.479 41.613 42.059 0.055 0.000 0.947 226 L HN 0.578 nan 8.230 nan 0.000 0.449 227 L N -0.579 120.652 121.223 0.014 0.000 2.064 227 L HA -0.306 4.034 4.340 -0.000 0.000 0.216 227 L C 1.252 178.120 176.870 -0.003 0.000 1.077 227 L CA 2.286 57.126 54.840 0.001 0.000 0.766 227 L CB -0.392 41.667 42.059 0.001 0.000 0.890 227 L HN 0.503 nan 8.230 nan 0.000 0.435 228 N N -1.379 117.323 118.700 0.002 0.000 2.327 228 N HA 0.042 4.781 4.740 -0.000 0.000 0.231 228 N C -0.423 175.090 175.510 0.006 0.000 1.130 228 N CA -0.104 52.946 53.050 0.001 0.000 0.845 228 N CB 0.488 38.975 38.487 0.001 0.000 1.073 228 N HN 0.109 nan 8.380 nan 0.000 0.496 229 T N 0.014 114.577 114.554 0.016 0.000 2.909 229 T HA 0.308 4.658 4.350 -0.000 0.000 0.286 229 T C 0.549 175.266 174.700 0.027 0.000 1.002 229 T CA -0.689 61.432 62.100 0.035 0.000 1.074 229 T CB 1.155 70.072 68.868 0.083 0.000 0.984 229 T HN 0.208 nan 8.240 nan 0.000 0.495 230 S N 2.212 117.931 115.700 0.033 0.000 2.652 230 S HA 0.319 4.788 4.470 -0.000 0.000 0.270 230 S C 1.333 175.956 174.600 0.038 0.000 1.243 230 S CA -0.848 57.364 58.200 0.019 0.000 0.999 230 S CB 1.034 64.245 63.200 0.018 0.000 0.973 230 S HN 0.765 nan 8.310 nan 0.000 0.544 231 R N 1.018 121.520 120.500 0.004 0.000 2.127 231 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 231 R C 2.213 178.556 176.300 0.072 0.000 1.134 231 R CA 1.694 57.798 56.100 0.008 0.000 0.975 231 R CB -0.349 29.937 30.300 -0.024 0.000 0.865 231 R HN 0.849 nan 8.270 nan 0.000 0.447 232 K N -0.518 119.912 120.400 0.049 0.000 2.002 232 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 232 K C 1.960 178.595 176.600 0.058 0.000 1.048 232 K CA 1.766 58.081 56.287 0.047 0.000 0.930 232 K CB -0.451 32.067 32.500 0.029 0.000 0.714 232 K HN 0.305 nan 8.250 nan 0.000 0.438 233 G N 0.027 108.862 108.800 0.059 0.000 2.418 233 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 233 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 233 G C 1.412 176.346 174.900 0.057 0.000 1.158 233 G CA 0.938 46.064 45.100 0.043 0.000 0.771 233 G HN 0.456 nan 8.290 nan 0.000 0.545 234 Y N 1.267 121.550 120.300 -0.028 0.000 2.030 234 Y HA -0.163 4.387 4.550 -0.000 0.000 0.274 234 Y C 2.669 178.555 175.900 -0.023 0.000 1.153 234 Y CA 1.801 59.883 58.100 -0.029 0.000 1.115 234 Y CB -0.363 38.083 38.460 -0.023 0.000 0.969 234 Y HN 0.089 nan 8.280 nan 0.000 0.488 235 L N -0.060 121.292 121.223 0.215 0.000 2.187 235 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 235 L C 1.951 178.824 176.870 0.005 0.000 1.100 235 L CA 1.682 56.585 54.840 0.105 0.000 0.765 235 L CB -0.606 41.514 42.059 0.103 0.000 0.904 235 L HN 0.314 nan 8.230 nan 0.000 0.437 236 D N -0.095 120.304 120.400 -0.002 0.000 2.162 236 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 236 D C 2.191 178.453 176.300 -0.064 0.000 0.967 236 D CA 1.096 55.080 54.000 -0.027 0.000 0.840 236 D CB 0.225 41.017 40.800 -0.014 0.000 0.972 236 D HN 0.223 nan 8.370 nan 0.000 0.482 237 A N -0.050 122.707 122.820 -0.104 0.000 1.858 237 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 237 A C 2.153 179.657 177.584 -0.134 0.000 1.190 237 A CA 1.129 53.078 52.037 -0.146 0.000 0.617 237 A CB -0.880 17.989 19.000 -0.218 0.000 0.827 237 A HN 0.291 nan 8.150 nan 0.000 0.443 238 L N -0.400 120.725 121.223 -0.163 0.000 2.046 238 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 238 L C 2.850 179.721 176.870 0.001 0.000 1.077 238 L CA 1.790 56.571 54.840 -0.098 0.000 0.747 238 L CB -0.518 41.470 42.059 -0.117 0.000 0.896 238 L HN 0.446 nan 8.230 nan 0.000 0.432 239 S N -0.735 114.964 115.700 -0.001 0.000 2.383 239 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 239 S C 2.123 176.759 174.600 0.061 0.000 1.030 239 S CA 1.513 59.739 58.200 0.044 0.000 1.002 239 S CB -0.005 63.185 63.200 -0.016 0.000 0.829 239 S HN 0.228 nan 8.310 nan 0.000 0.467 240 K N 0.827 121.220 120.400 -0.011 0.000 2.067 240 K HA 0.267 4.587 4.320 -0.000 0.000 0.203 240 K C 2.353 178.947 176.600 -0.009 0.000 1.048 240 K CA 1.447 57.707 56.287 -0.045 0.000 0.954 240 K CB -0.351 32.084 32.500 -0.108 0.000 0.737 240 K HN 0.303 nan 8.250 nan 0.000 0.444 241 S N -0.573 115.122 115.700 -0.009 0.000 2.483 241 S HA 0.112 4.582 4.470 -0.000 0.000 0.221 241 S C 1.683 176.299 174.600 0.027 0.000 1.030 241 S CA 0.350 58.568 58.200 0.031 0.000 0.925 241 S CB 0.336 63.527 63.200 -0.014 0.000 0.795 241 S HN 0.100 nan 8.310 nan 0.000 0.511 242 S N 0.461 116.166 115.700 0.008 0.000 2.433 242 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 242 S C 1.529 176.126 174.600 -0.006 0.000 1.031 242 S CA 0.099 58.290 58.200 -0.014 0.000 0.931 242 S CB -0.618 62.584 63.200 0.004 0.000 0.875 242 S HN 0.480 nan 8.310 nan 0.000 0.553 243 Y N 3.714 124.001 120.300 -0.021 0.000 2.165 243 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 243 Y C 2.718 178.640 175.900 0.037 0.000 1.155 243 Y CA 1.584 59.688 58.100 0.006 0.000 1.164 243 Y CB -0.811 37.659 38.460 0.016 0.000 0.978 243 Y HN 0.382 nan 8.280 nan 0.000 0.513 244 S N -0.134 115.616 115.700 0.084 0.000 2.409 244 S HA -0.326 4.144 4.470 -0.000 0.000 0.237 244 S C 1.937 176.575 174.600 0.064 0.000 1.060 244 S CA 1.710 59.987 58.200 0.129 0.000 1.052 244 S CB -1.266 62.075 63.200 0.237 0.000 0.871 244 S HN 0.484 nan 8.310 nan 0.000 0.465 245 L N 1.550 122.694 121.223 -0.132 0.000 2.007 245 L HA 0.192 4.532 4.340 -0.000 0.000 0.205 245 L C 2.350 179.097 176.870 -0.204 0.000 1.073 245 L CA 1.441 56.125 54.840 -0.260 0.000 0.744 245 L CB -0.666 41.097 42.059 -0.494 0.000 0.898 245 L HN 0.328 nan 8.230 nan 0.000 0.435 246 I N -0.973 119.412 120.570 -0.309 0.000 2.194 246 I HA -0.370 3.800 4.170 -0.000 0.000 0.246 246 I C 2.650 178.581 176.117 -0.311 0.000 1.093 246 I CA 1.796 62.897 61.300 -0.332 0.000 1.355 246 I CB -0.484 37.242 38.000 -0.456 0.000 1.046 246 I HN 0.347 nan 8.210 nan 0.000 0.413 247 S N 0.383 115.839 115.700 -0.408 0.000 2.406 247 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 247 S C 2.010 176.725 174.600 0.192 0.000 1.020 247 S CA 0.777 58.933 58.200 -0.073 0.000 0.965 247 S CB -0.127 63.126 63.200 0.089 0.000 0.798 247 S HN 0.306 nan 8.310 nan 0.000 0.488 248 L N 0.557 121.875 121.223 0.158 0.000 2.046 248 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 248 L C 2.613 179.605 176.870 0.203 0.000 1.077 248 L CA 1.178 56.165 54.840 0.245 0.000 0.747 248 L CB -0.674 41.453 42.059 0.113 0.000 0.896 248 L HN 0.470 nan 8.230 nan 0.000 0.432 249 C N -0.451 118.879 119.300 0.050 0.000 2.432 249 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 249 C C 2.888 177.854 174.990 -0.039 0.000 1.249 249 C CA 0.817 59.833 59.018 -0.004 0.000 1.725 249 C CB -0.619 27.084 27.740 -0.061 0.000 2.028 249 C HN 0.441 nan 8.230 nan 0.000 0.477 250 K N -0.233 120.116 120.400 -0.085 0.000 1.985 250 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 250 K C 1.919 178.401 176.600 -0.198 0.000 1.047 250 K CA 1.944 58.105 56.287 -0.209 0.000 0.932 250 K CB -0.436 31.857 32.500 -0.345 0.000 0.716 250 K HN 0.537 nan 8.250 nan 0.000 0.439 251 Y N -0.649 119.679 120.300 0.048 0.000 2.293 251 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 251 Y C 2.018 177.919 175.900 0.002 0.000 1.137 251 Y CA 1.058 59.182 58.100 0.041 0.000 1.202 251 Y CB -0.224 38.300 38.460 0.107 0.000 0.990 251 Y HN 0.082 nan 8.280 nan 0.000 0.537 252 F N -2.086 117.909 119.950 0.076 0.000 2.664 252 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 252 F C 2.126 177.871 175.800 -0.092 0.000 1.125 252 F CA 0.273 58.276 58.000 0.005 0.000 1.444 252 F CB -0.029 38.996 39.000 0.042 0.000 1.114 252 F HN -0.225 nan 8.300 nan 0.000 0.576 253 V N 0.142 120.044 119.914 -0.022 0.000 3.078 253 V HA -0.235 3.885 4.120 -0.000 0.000 0.265 253 V C 1.108 177.042 176.094 -0.267 0.000 1.122 253 V CA 1.823 63.984 62.300 -0.233 0.000 1.141 253 V CB -0.776 30.717 31.823 -0.550 0.000 0.735 253 V HN 0.345 nan 8.190 nan 0.000 0.498 254 N N -0.166 118.413 118.700 -0.201 0.000 2.336 254 N HA 0.216 4.956 4.740 -0.000 0.000 0.189 254 N C 1.058 176.406 175.510 -0.271 0.000 1.113 254 N CA 0.601 53.534 53.050 -0.195 0.000 0.858 254 N CB 0.258 38.654 38.487 -0.152 0.000 0.970 254 N HN 0.705 nan 8.380 nan 0.000 0.471 255 I N -3.407 117.006 120.570 -0.261 0.000 3.817 255 I HA 0.375 4.545 4.170 -0.000 0.000 0.325 255 I C -0.800 175.244 176.117 -0.121 0.000 1.550 255 I CA -0.253 60.854 61.300 -0.321 0.000 1.100 255 I CB 0.271 38.032 38.000 -0.397 0.000 1.216 255 I HN -0.144 nan 8.210 nan 0.000 0.481 256 M N 2.069 121.625 119.600 -0.073 0.000 2.181 256 M HA 0.478 4.958 4.480 -0.000 0.000 0.323 256 M C -0.455 175.841 176.300 -0.005 0.000 1.004 256 M CA -0.436 54.860 55.300 -0.006 0.000 0.941 256 M CB 2.213 34.826 32.600 0.022 0.000 1.579 256 M HN 0.057 nan 8.290 nan 0.000 0.427 257 K N 2.615 123.021 120.400 0.011 0.000 2.336 257 K HA 0.219 4.539 4.320 -0.000 0.000 0.262 257 K C -2.408 174.207 176.600 0.026 0.000 0.992 257 K CA -1.174 55.124 56.287 0.018 0.000 0.927 257 K CB -0.184 32.328 32.500 0.020 0.000 0.956 257 K HN 0.250 nan 8.250 nan 0.000 0.495 258 P HA -0.070 nan 4.420 nan 0.000 0.269 258 P C -0.716 176.597 177.300 0.023 0.000 1.217 258 P CA 0.336 63.459 63.100 0.039 0.000 0.783 258 P CB 0.475 32.194 31.700 0.033 0.000 0.898 259 Q N -2.262 117.549 119.800 0.020 0.000 2.362 259 Q HA -0.183 4.157 4.340 -0.000 0.000 0.220 259 Q C -0.018 175.979 176.000 -0.005 0.000 0.713 259 Q CA 0.920 56.725 55.803 0.002 0.000 1.345 259 Q CB -2.490 26.246 28.738 -0.004 0.000 1.570 259 Q HN 0.682 nan 8.270 nan 0.000 0.701 260 S N -0.323 115.380 115.700 0.005 0.000 2.603 260 S HA 0.542 5.012 4.470 -0.000 0.000 0.268 260 S C 0.069 174.662 174.600 -0.012 0.000 1.317 260 S CA -0.153 58.047 58.200 -0.001 0.000 1.012 260 S CB 2.219 65.427 63.200 0.014 0.000 0.926 260 S HN 0.286 nan 8.310 nan 0.000 0.539 261 S N 0.538 116.223 115.700 -0.025 0.000 2.536 261 S HA 0.741 5.210 4.470 -0.000 0.000 0.298 261 S C -0.819 173.757 174.600 -0.041 0.000 1.083 261 S CA -0.945 57.230 58.200 -0.042 0.000 0.995 261 S CB 0.225 63.382 63.200 -0.072 0.000 1.058 261 S HN 0.680 nan 8.310 nan 0.000 0.488 262 I N 4.124 124.665 120.570 -0.047 0.000 2.785 262 I HA 0.659 4.829 4.170 -0.000 0.000 0.302 262 I C -0.602 175.477 176.117 -0.063 0.000 1.069 262 I CA -1.068 60.199 61.300 -0.055 0.000 1.045 262 I CB 2.035 40.004 38.000 -0.052 0.000 1.236 262 I HN 0.756 nan 8.210 nan 0.000 0.429 263 I N 0.795 121.325 120.570 -0.067 0.000 3.066 263 I HA 0.766 4.936 4.170 -0.000 0.000 0.307 263 I C -0.938 175.147 176.117 -0.053 0.000 1.366 263 I CA -0.435 60.825 61.300 -0.066 0.000 0.972 263 I CB 2.385 40.346 38.000 -0.064 0.000 1.307 263 I HN 0.625 nan 8.210 nan 0.000 0.470 264 S N 3.194 118.860 115.700 -0.057 0.000 2.638 264 S HA 0.752 5.222 4.470 -0.000 0.000 0.274 264 S C -1.361 173.216 174.600 -0.039 0.000 1.157 264 S CA -0.951 57.240 58.200 -0.015 0.000 0.826 264 S CB 1.989 65.129 63.200 -0.100 0.000 1.139 264 S HN 0.642 nan 8.310 nan 0.000 0.474 265 L N 1.351 122.574 121.223 0.001 0.000 2.325 265 L HA 0.802 5.142 4.340 -0.000 0.000 0.278 265 L C 0.354 177.217 176.870 -0.012 0.000 1.023 265 L CA -0.132 54.679 54.840 -0.048 0.000 0.811 265 L CB 1.432 43.462 42.059 -0.049 0.000 1.249 265 L HN 1.079 nan 8.230 nan 0.000 0.431 266 T N 1.343 115.878 114.554 -0.032 0.000 2.812 266 T HA 0.581 4.931 4.350 -0.000 0.000 0.294 266 T C -1.891 172.872 174.700 0.105 0.000 1.159 266 T CA -0.304 61.813 62.100 0.029 0.000 1.008 266 T CB 1.692 70.541 68.868 -0.032 0.000 1.289 266 T HN 0.367 nan 8.240 nan 0.000 0.514 267 Y N 0.880 121.162 120.300 -0.029 0.000 2.442 267 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 267 Y C 0.935 176.837 175.900 0.003 0.000 0.976 267 Y CA -1.012 57.056 58.100 -0.053 0.000 1.040 267 Y CB 1.535 39.884 38.460 -0.185 0.000 1.228 267 Y HN 0.952 nan 8.280 nan 0.000 0.451 268 H N 3.880 122.660 119.070 -0.483 0.000 2.496 268 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 268 H C 1.739 176.846 175.328 -0.369 0.000 1.107 268 H CA 1.966 57.821 56.048 -0.321 0.000 1.263 268 H CB 0.066 29.666 29.762 -0.271 0.000 1.369 268 H HN 0.735 nan 8.280 nan 0.000 0.541 269 A N -0.441 122.013 122.820 -0.611 0.000 2.234 269 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 269 A C 2.475 179.992 177.584 -0.112 0.000 1.167 269 A CA 1.492 53.331 52.037 -0.330 0.000 0.698 269 A CB -0.682 18.155 19.000 -0.271 0.000 0.779 269 A HN 0.650 nan 8.150 nan 0.000 0.475 270 S N -1.563 114.083 115.700 -0.090 0.000 2.421 270 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 270 S C 1.736 176.289 174.600 -0.078 0.000 1.035 270 S CA 0.733 58.925 58.200 -0.013 0.000 0.953 270 S CB -0.148 63.069 63.200 0.029 0.000 0.810 270 S HN 0.503 nan 8.310 nan 0.000 0.497 271 Q N 0.764 120.457 119.800 -0.179 0.000 2.302 271 Q HA 0.363 4.703 4.340 -0.000 0.000 0.202 271 Q C -0.141 175.679 176.000 -0.301 0.000 0.936 271 Q CA 0.865 56.547 55.803 -0.201 0.000 0.886 271 Q CB 0.122 28.777 28.738 -0.138 0.000 0.986 271 Q HN 0.363 nan 8.270 nan 0.000 0.487 272 K N 0.538 120.658 120.400 -0.468 0.000 2.443 272 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 272 K C -1.015 175.459 176.600 -0.209 0.000 0.933 272 K CA -0.749 55.334 56.287 -0.339 0.000 0.792 272 K CB 2.839 35.080 32.500 -0.432 0.000 1.185 272 K HN -0.058 nan 8.250 nan 0.000 0.425 273 V N 3.364 123.222 119.914 -0.094 0.000 2.479 273 V HA 0.267 4.386 4.120 -0.000 0.000 0.281 273 V C -0.208 175.887 176.094 0.002 0.000 1.031 273 V CA -0.350 61.934 62.300 -0.027 0.000 1.038 273 V CB 0.688 32.513 31.823 0.004 0.000 0.981 273 V HN 0.430 nan 8.190 nan 0.000 0.478 274 V N 5.719 125.660 119.914 0.045 0.000 2.304 274 V HA 0.662 4.782 4.120 -0.000 0.000 0.278 274 V C -2.279 173.905 176.094 0.151 0.000 1.018 274 V CA -2.172 60.200 62.300 0.121 0.000 0.814 274 V CB 0.613 32.557 31.823 0.202 0.000 1.021 274 V HN 0.872 nan 8.190 nan 0.000 0.440 275 P HA 0.333 nan 4.420 nan 0.000 0.264 275 P C 1.180 178.525 177.300 0.074 0.000 1.179 275 P CA 1.830 64.982 63.100 0.088 0.000 0.763 275 P CB 0.772 32.517 31.700 0.075 0.000 0.806 276 G N 1.314 110.109 108.800 -0.007 0.000 2.234 276 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.235 276 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.235 276 G C -0.126 174.593 174.900 -0.301 0.000 0.997 276 G CA -0.311 44.702 45.100 -0.144 0.000 0.623 276 G HN 0.552 nan 8.290 nan 0.000 0.514 277 Y N 2.963 123.059 120.300 -0.340 0.000 2.802 277 Y HA 0.561 5.111 4.550 -0.000 0.000 0.330 277 Y C 0.929 176.751 175.900 -0.129 0.000 1.193 277 Y CA 0.046 57.975 58.100 -0.285 0.000 1.427 277 Y CB 0.045 38.448 38.460 -0.093 0.000 1.357 277 Y HN 0.378 nan 8.280 nan 0.000 0.501 278 G N 0.766 109.431 108.800 -0.225 0.000 3.119 278 G HA2 0.460 4.420 3.960 -0.000 0.000 0.206 278 G HA3 0.460 4.420 3.960 -0.000 0.000 0.206 278 G C 0.614 175.389 174.900 -0.208 0.000 1.313 278 G CA -0.623 44.378 45.100 -0.164 0.000 1.010 278 G HN 0.999 nan 8.290 nan 0.000 0.578 279 G N -1.955 106.781 108.800 -0.106 0.000 2.155 279 G HA2 0.246 4.206 3.960 -0.000 0.000 0.257 279 G HA3 0.246 4.206 3.960 -0.000 0.000 0.257 279 G C 1.483 176.320 174.900 -0.105 0.000 0.983 279 G CA 1.254 46.301 45.100 -0.088 0.000 0.676 279 G HN 2.548 nan 8.290 nan 0.000 0.528 280 G N -1.774 106.962 108.800 -0.106 0.000 2.175 280 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 280 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 280 G C 1.208 175.939 174.900 -0.282 0.000 0.982 280 G CA 0.989 45.958 45.100 -0.219 0.000 0.641 280 G HN 0.596 nan 8.290 nan 0.000 0.527 281 M N 1.691 121.102 119.600 -0.315 0.000 2.086 281 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 281 M C 2.953 179.186 176.300 -0.112 0.000 1.067 281 M CA 2.512 57.577 55.300 -0.392 0.000 1.116 281 M CB -1.295 30.704 32.600 -1.002 0.000 1.348 281 M HN 0.784 nan 8.290 nan 0.000 0.407 282 S N -0.091 115.623 115.700 0.025 0.000 2.359 282 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 282 S C 2.028 176.685 174.600 0.095 0.000 1.035 282 S CA 2.017 60.365 58.200 0.246 0.000 1.018 282 S CB -0.641 62.688 63.200 0.215 0.000 0.876 282 S HN 0.476 nan 8.310 nan 0.000 0.448 283 S N 2.812 118.517 115.700 0.009 0.000 2.359 283 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 283 S C 2.390 176.950 174.600 -0.067 0.000 1.035 283 S CA 1.216 59.400 58.200 -0.027 0.000 1.018 283 S CB -1.144 61.989 63.200 -0.111 0.000 0.876 283 S HN 0.860 nan 8.310 nan 0.000 0.448 284 A N 2.210 124.958 122.820 -0.121 0.000 1.883 284 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 284 A C 2.070 179.645 177.584 -0.016 0.000 1.186 284 A CA 1.385 53.367 52.037 -0.092 0.000 0.624 284 A CB -0.392 18.540 19.000 -0.114 0.000 0.822 284 A HN 0.254 nan 8.150 nan 0.000 0.444 285 K N -0.087 120.340 120.400 0.045 0.000 2.211 285 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 285 K C 2.104 178.725 176.600 0.035 0.000 1.050 285 K CA 1.135 57.464 56.287 0.069 0.000 0.945 285 K CB -0.702 31.896 32.500 0.164 0.000 0.732 285 K HN 0.475 nan 8.250 nan 0.000 0.451 286 A N 1.249 124.088 122.820 0.033 0.000 1.969 286 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 286 A C 2.346 179.936 177.584 0.010 0.000 1.169 286 A CA 1.733 53.783 52.037 0.021 0.000 0.635 286 A CB -0.336 18.680 19.000 0.027 0.000 0.810 286 A HN 0.271 nan 8.150 nan 0.000 0.445 287 A N -0.485 122.337 122.820 0.003 0.000 1.874 287 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 287 A C 2.075 179.651 177.584 -0.014 0.000 1.189 287 A CA 1.354 53.392 52.037 0.001 0.000 0.615 287 A CB -0.667 18.334 19.000 0.001 0.000 0.830 287 A HN 0.622 nan 8.150 nan 0.000 0.443 288 L N 0.285 121.490 121.223 -0.029 0.000 2.043 288 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 288 L C 2.162 178.999 176.870 -0.054 0.000 1.075 288 L CA 2.531 57.334 54.840 -0.061 0.000 0.752 288 L CB -0.418 41.598 42.059 -0.073 0.000 0.891 288 L HN 0.536 nan 8.230 nan 0.000 0.432 289 E N -1.654 118.525 120.200 -0.034 0.000 2.152 289 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 289 E C 2.230 178.819 176.600 -0.019 0.000 0.983 289 E CA 1.025 57.406 56.400 -0.032 0.000 0.818 289 E CB -0.059 29.627 29.700 -0.023 0.000 0.758 289 E HN 0.520 nan 8.360 nan 0.000 0.467 290 S N 0.740 116.434 115.700 -0.010 0.000 2.357 290 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 290 S C 1.501 176.100 174.600 -0.001 0.000 1.031 290 S CA 1.168 59.366 58.200 -0.003 0.000 0.982 290 S CB -0.141 63.062 63.200 0.005 0.000 0.853 290 S HN 0.146 nan 8.310 nan 0.000 0.458 291 D N 0.895 121.293 120.400 -0.004 0.000 2.182 291 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 291 D C 1.907 178.202 176.300 -0.008 0.000 0.986 291 D CA 1.314 55.313 54.000 -0.002 0.000 0.847 291 D CB -0.792 39.994 40.800 -0.023 0.000 0.942 291 D HN 0.416 nan 8.370 nan 0.000 0.467 292 T N 0.715 115.253 114.554 -0.027 0.000 2.833 292 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 292 T C 1.994 176.694 174.700 -0.001 0.000 1.054 292 T CA 0.750 62.833 62.100 -0.028 0.000 1.135 292 T CB 0.159 69.000 68.868 -0.045 0.000 0.869 292 T HN 0.175 nan 8.240 nan 0.000 0.466 293 R N 0.315 120.816 120.500 0.003 0.000 2.064 293 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 293 R C 2.584 178.906 176.300 0.037 0.000 1.144 293 R CA 1.131 57.237 56.100 0.011 0.000 0.932 293 R CB -0.898 29.398 30.300 -0.008 0.000 0.833 293 R HN 0.210 nan 8.270 nan 0.000 0.429 294 V N 2.146 122.084 119.914 0.041 0.000 2.250 294 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 294 V C 2.451 178.653 176.094 0.179 0.000 1.060 294 V CA 1.944 64.300 62.300 0.092 0.000 1.030 294 V CB -0.614 31.273 31.823 0.106 0.000 0.643 294 V HN 0.309 nan 8.190 nan 0.000 0.445 295 L N 0.192 121.496 121.223 0.134 0.000 2.042 295 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 295 L C 2.703 179.646 176.870 0.122 0.000 1.076 295 L CA 1.634 56.554 54.840 0.134 0.000 0.749 295 L CB -0.910 41.178 42.059 0.048 0.000 0.893 295 L HN 0.383 nan 8.230 nan 0.000 0.432 296 A N -0.973 121.899 122.820 0.087 0.000 2.070 296 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 296 A C 2.116 179.762 177.584 0.102 0.000 1.159 296 A CA 1.446 53.526 52.037 0.071 0.000 0.656 296 A CB -0.650 18.378 19.000 0.047 0.000 0.800 296 A HN 0.516 nan 8.150 nan 0.000 0.453 297 Y N -0.371 119.911 120.300 -0.030 0.000 2.138 297 Y HA -0.109 4.441 4.550 -0.000 0.000 0.286 297 Y C 2.501 178.353 175.900 -0.080 0.000 1.115 297 Y CA 1.864 59.907 58.100 -0.094 0.000 1.105 297 Y CB -0.579 37.765 38.460 -0.194 0.000 1.004 297 Y HN 0.431 nan 8.280 nan 0.000 0.494 298 H N 0.426 119.432 119.070 -0.107 0.000 2.353 298 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 298 H C 2.361 177.642 175.328 -0.078 0.000 1.090 298 H CA 2.076 58.007 56.048 -0.194 0.000 1.327 298 H CB -0.422 29.346 29.762 0.010 0.000 1.383 298 H HN 0.383 nan 8.280 nan 0.000 0.508 299 L N -0.459 120.865 121.223 0.168 0.000 2.093 299 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 299 L C 2.734 179.678 176.870 0.122 0.000 1.085 299 L CA 0.891 55.872 54.840 0.234 0.000 0.755 299 L CB -0.718 41.428 42.059 0.145 0.000 0.904 299 L HN 0.253 nan 8.230 nan 0.000 0.435 300 G N -0.077 108.731 108.800 0.014 0.000 2.637 300 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 300 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 300 G C 1.541 176.387 174.900 -0.090 0.000 1.289 300 G CA 0.216 45.300 45.100 -0.027 0.000 0.816 300 G HN 0.103 nan 8.290 nan 0.000 0.580 301 R N 0.815 121.201 120.500 -0.190 0.000 2.140 301 R HA -0.132 4.208 4.340 -0.000 0.000 0.250 301 R C 2.238 178.403 176.300 -0.225 0.000 1.150 301 R CA 1.808 57.773 56.100 -0.225 0.000 0.966 301 R CB -1.368 28.710 30.300 -0.370 0.000 0.869 301 R HN 0.580 nan 8.270 nan 0.000 0.445 302 N N -1.209 117.318 118.700 -0.288 0.000 2.182 302 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 302 N C 1.017 176.160 175.510 -0.611 0.000 1.036 302 N CA 0.915 53.651 53.050 -0.523 0.000 0.850 302 N CB -0.031 37.973 38.487 -0.805 0.000 1.010 302 N HN 0.225 nan 8.380 nan 0.000 0.432 303 Y N -0.219 120.054 120.300 -0.044 0.000 2.467 303 Y HA 0.276 4.826 4.550 -0.000 0.000 0.250 303 Y C 0.329 176.211 175.900 -0.031 0.000 1.155 303 Y CA -0.441 57.639 58.100 -0.033 0.000 1.249 303 Y CB 0.035 38.480 38.460 -0.026 0.000 1.146 303 Y HN 0.010 nan 8.280 nan 0.000 0.524 304 N N 0.728 119.461 118.700 0.055 0.000 2.741 304 N HA -0.225 4.514 4.740 -0.000 0.000 0.250 304 N C -0.959 174.580 175.510 0.049 0.000 1.115 304 N CA 0.407 53.474 53.050 0.030 0.000 0.724 304 N CB -1.340 37.156 38.487 0.016 0.000 1.090 304 N HN 0.414 nan 8.380 nan 0.000 0.558 305 I N 0.784 121.404 120.570 0.084 0.000 2.412 305 I HA 0.329 4.499 4.170 -0.000 0.000 0.296 305 I C 0.704 176.840 176.117 0.032 0.000 0.987 305 I CA -0.721 60.614 61.300 0.057 0.000 1.180 305 I CB 1.360 39.401 38.000 0.067 0.000 1.340 305 I HN 0.038 nan 8.210 nan 0.000 0.455 306 R N 6.002 126.503 120.500 0.002 0.000 2.536 306 R HA 0.739 5.079 4.340 -0.000 0.000 0.279 306 R C -0.858 175.430 176.300 -0.020 0.000 1.001 306 R CA -0.804 55.289 56.100 -0.011 0.000 1.027 306 R CB 2.214 32.493 30.300 -0.035 0.000 1.096 306 R HN 0.534 nan 8.270 nan 0.000 0.502 307 I N 1.243 121.801 120.570 -0.019 0.000 2.607 307 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 307 I C -1.365 174.731 176.117 -0.035 0.000 1.129 307 I CA -0.536 60.745 61.300 -0.031 0.000 1.042 307 I CB 1.784 39.769 38.000 -0.026 0.000 1.242 307 I HN 0.680 nan 8.210 nan 0.000 0.421 308 N N 3.197 121.868 118.700 -0.049 0.000 3.102 308 N HA 0.494 5.234 4.740 -0.000 0.000 0.299 308 N C -1.525 173.947 175.510 -0.065 0.000 1.482 308 N CA -0.515 52.506 53.050 -0.049 0.000 0.785 308 N CB 2.400 40.862 38.487 -0.043 0.000 1.680 308 N HN 0.455 nan 8.380 nan 0.000 0.594 309 T N 0.427 114.937 114.554 -0.072 0.000 2.993 309 T HA 0.552 4.902 4.350 -0.000 0.000 0.312 309 T C -1.280 173.348 174.700 -0.120 0.000 1.115 309 T CA -0.493 61.550 62.100 -0.094 0.000 1.027 309 T CB 0.514 69.323 68.868 -0.099 0.000 1.116 309 T HN 0.280 nan 8.240 nan 0.000 0.464 310 I N 3.474 123.965 120.570 -0.131 0.000 2.331 310 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 310 I C 0.535 176.518 176.117 -0.223 0.000 0.998 310 I CA -0.642 60.557 61.300 -0.169 0.000 1.267 310 I CB 1.834 39.741 38.000 -0.155 0.000 1.386 310 I HN 0.488 nan 8.210 nan 0.000 0.476 311 S N 5.809 121.315 115.700 -0.323 0.000 2.592 311 S HA 0.557 5.027 4.470 -0.000 0.000 0.305 311 S C 0.108 174.598 174.600 -0.184 0.000 1.118 311 S CA -0.621 57.366 58.200 -0.355 0.000 1.075 311 S CB -0.040 62.603 63.200 -0.929 0.000 1.107 311 S HN 0.663 nan 8.310 nan 0.000 0.503 312 A N 3.733 126.469 122.820 -0.140 0.000 2.322 312 A HA 0.729 5.049 4.320 -0.000 0.000 0.269 312 A C 0.999 178.649 177.584 0.110 0.000 1.094 312 A CA -0.166 51.789 52.037 -0.136 0.000 0.807 312 A CB 0.139 18.793 19.000 -0.576 0.000 1.047 312 A HN 0.817 nan 8.150 nan 0.000 0.487 313 G N 0.380 109.267 108.800 0.145 0.000 2.489 313 G HA2 0.523 4.483 3.960 -0.000 0.000 0.271 313 G HA3 0.523 4.483 3.960 -0.000 0.000 0.271 313 G C -2.425 172.619 174.900 0.240 0.000 1.427 313 G CA -0.958 44.274 45.100 0.220 0.000 1.057 313 G HN 0.646 nan 8.290 nan 0.000 0.532 314 P HA 0.418 nan 4.420 nan 0.000 0.290 314 P C -1.276 176.048 177.300 0.041 0.000 1.276 314 P CA -0.311 62.822 63.100 0.054 0.000 0.808 314 P CB 1.938 33.608 31.700 -0.050 0.000 0.966 315 L N 2.256 123.464 121.223 -0.025 0.000 2.431 315 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 315 L C -0.175 176.600 176.870 -0.157 0.000 0.978 315 L CA -0.848 53.900 54.840 -0.153 0.000 0.822 315 L CB 2.193 43.958 42.059 -0.490 0.000 1.310 315 L HN 0.185 nan 8.230 nan 0.000 0.409 316 K N 2.932 123.253 120.400 -0.132 0.000 2.167 316 K HA 0.373 4.693 4.320 -0.000 0.000 0.275 316 K C -0.405 176.131 176.600 -0.107 0.000 1.103 316 K CA 0.038 56.267 56.287 -0.097 0.000 0.963 316 K CB -0.003 32.456 32.500 -0.068 0.000 1.243 316 K HN 0.764 nan 8.250 nan 0.000 0.407 317 S N 1.893 117.531 115.700 -0.103 0.000 2.718 317 S HA 0.304 4.773 4.470 -0.000 0.000 0.300 317 S C 1.118 175.691 174.600 -0.044 0.000 1.117 317 S CA -0.991 57.150 58.200 -0.097 0.000 1.002 317 S CB 1.819 64.946 63.200 -0.121 0.000 1.092 317 S HN 0.695 nan 8.310 nan 0.000 0.542 318 R N 0.521 121.000 120.500 -0.035 0.000 2.115 318 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 318 R C 2.357 178.661 176.300 0.007 0.000 1.133 318 R CA 2.028 58.126 56.100 -0.004 0.000 0.935 318 R CB -1.215 29.088 30.300 0.006 0.000 0.853 318 R HN 0.873 nan 8.270 nan 0.000 0.433 319 A N 0.221 123.038 122.820 -0.004 0.000 1.978 319 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 319 A C 2.263 179.863 177.584 0.026 0.000 1.170 319 A CA 1.750 53.788 52.037 0.002 0.000 0.636 319 A CB -0.660 18.327 19.000 -0.020 0.000 0.810 319 A HN 0.590 nan 8.150 nan 0.000 0.448 320 A N -1.158 121.678 122.820 0.028 0.000 2.066 320 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 320 A C 2.153 179.793 177.584 0.093 0.000 1.157 320 A CA 1.924 54.002 52.037 0.068 0.000 0.670 320 A CB -0.768 18.245 19.000 0.022 0.000 0.804 320 A HN 0.437 nan 8.150 nan 0.000 0.453 321 T N -0.133 114.456 114.554 0.058 0.000 3.014 321 T HA 0.185 4.535 4.350 -0.000 0.000 0.263 321 T C 2.198 176.942 174.700 0.073 0.000 1.078 321 T CA 0.842 62.982 62.100 0.067 0.000 1.135 321 T CB -0.252 68.643 68.868 0.045 0.000 0.895 321 T HN 0.536 nan 8.240 nan 0.000 0.480 322 A N 1.893 124.748 122.820 0.058 0.000 1.958 322 A HA -0.028 4.291 4.320 -0.000 0.000 0.221 322 A C 1.184 178.798 177.584 0.050 0.000 1.178 322 A CA 0.885 52.950 52.037 0.048 0.000 0.642 322 A CB -1.026 17.993 19.000 0.033 0.000 0.816 322 A HN 0.576 nan 8.150 nan 0.000 0.453 323 I N 1.582 122.194 120.570 0.071 0.000 2.671 323 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 323 I C 0.315 176.499 176.117 0.112 0.000 1.148 323 I CA 0.090 61.432 61.300 0.070 0.000 1.386 323 I CB -0.200 37.883 38.000 0.138 0.000 1.406 323 I HN 0.354 nan 8.210 nan 0.000 0.540 324 N N 7.607 126.348 118.700 0.069 0.000 2.469 324 N HA 0.327 5.067 4.740 -0.000 0.000 0.253 324 N C -0.826 174.737 175.510 0.089 0.000 0.970 324 N CA -0.366 52.738 53.050 0.089 0.000 0.940 324 N CB 1.393 39.917 38.487 0.062 0.000 1.128 324 N HN 0.498 nan 8.380 nan 0.000 0.503 367 T N -1.548 113.192 114.554 0.310 0.000 0.541 367 T HA -0.379 3.971 4.350 -0.000 0.000 0.774 367 T C 0.060 174.863 174.700 0.172 0.000 0.992 367 T CA 1.318 63.543 62.100 0.207 0.000 4.077 367 T CB -1.010 67.945 68.868 0.145 0.000 2.303 367 T HN 0.581 nan 8.240 nan 0.000 0.398 368 F N 0.669 120.652 119.950 0.055 0.000 2.179 368 F HA 0.285 4.812 4.527 -0.000 0.000 0.292 368 F C 2.339 178.152 175.800 0.022 0.000 1.089 368 F CA 1.055 59.092 58.000 0.062 0.000 1.295 368 F CB -0.482 38.569 39.000 0.084 0.000 1.041 368 F HN 0.570 nan 8.300 nan 0.000 0.487 369 I N 1.042 121.501 120.570 -0.184 0.000 2.361 369 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 369 I C 1.815 177.753 176.117 -0.299 0.000 1.133 369 I CA 1.740 62.860 61.300 -0.299 0.000 1.413 369 I CB -0.757 37.197 38.000 -0.077 0.000 1.073 369 I HN 0.181 nan 8.210 nan 0.000 0.424 370 D N -1.125 119.123 120.400 -0.254 0.000 2.234 370 D HA -0.187 4.453 4.640 -0.000 0.000 0.205 370 D C 1.803 177.808 176.300 -0.492 0.000 0.962 370 D CA 0.904 54.741 54.000 -0.272 0.000 0.855 370 D CB -0.092 40.632 40.800 -0.127 0.000 0.951 370 D HN 0.449 nan 8.370 nan 0.000 0.500 371 Y N 2.002 121.795 120.300 -0.845 0.000 2.220 371 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 371 Y C 2.246 177.949 175.900 -0.329 0.000 1.129 371 Y CA 1.206 58.841 58.100 -0.775 0.000 1.161 371 Y CB -0.354 37.727 38.460 -0.632 0.000 0.997 371 Y HN -0.096 nan 8.280 nan 0.000 0.522 372 A N 0.611 123.090 122.820 -0.568 0.000 1.902 372 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 372 A C 2.283 179.708 177.584 -0.265 0.000 1.181 372 A CA 2.060 53.810 52.037 -0.478 0.000 0.623 372 A CB -1.162 17.492 19.000 -0.578 0.000 0.818 372 A HN 0.552 nan 8.150 nan 0.000 0.443 373 I N -0.907 119.520 120.570 -0.238 0.000 2.315 373 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 373 I C 2.541 178.588 176.117 -0.117 0.000 1.117 373 I CA 1.657 62.876 61.300 -0.135 0.000 1.404 373 I CB -0.219 37.711 38.000 -0.117 0.000 1.071 373 I HN 0.485 nan 8.210 nan 0.000 0.419 374 E N 0.162 120.270 120.200 -0.154 0.000 2.046 374 E HA -0.254 4.096 4.350 -0.000 0.000 0.190 374 E C 2.208 178.726 176.600 -0.137 0.000 0.982 374 E CA 1.037 57.369 56.400 -0.112 0.000 0.800 374 E CB -0.102 29.569 29.700 -0.049 0.000 0.756 374 E HN 0.439 nan 8.360 nan 0.000 0.449 375 Y N 0.813 120.933 120.300 -0.300 0.000 2.145 375 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 375 Y C 2.638 178.522 175.900 -0.026 0.000 1.145 375 Y CA 1.955 59.955 58.100 -0.167 0.000 1.148 375 Y CB -0.573 37.636 38.460 -0.418 0.000 0.981 375 Y HN 0.031 nan 8.280 nan 0.000 0.507 376 S N 0.045 115.812 115.700 0.111 0.000 2.351 376 S HA -0.254 4.216 4.470 -0.000 0.000 0.220 376 S C 1.833 176.413 174.600 -0.034 0.000 1.035 376 S CA 1.860 60.114 58.200 0.091 0.000 1.031 376 S CB -0.525 62.714 63.200 0.065 0.000 0.928 376 S HN 0.670 nan 8.310 nan 0.000 0.433 377 E N 0.264 120.416 120.200 -0.080 0.000 2.396 377 E HA -0.108 4.242 4.350 -0.000 0.000 0.200 377 E C 1.828 178.315 176.600 -0.188 0.000 1.023 377 E CA 0.805 57.142 56.400 -0.105 0.000 0.857 377 E CB -0.004 29.643 29.700 -0.088 0.000 0.775 377 E HN 0.562 nan 8.360 nan 0.000 0.525 378 K N -0.927 119.275 120.400 -0.330 0.000 2.367 378 K HA 0.062 4.382 4.320 -0.000 0.000 0.195 378 K C 0.669 176.801 176.600 -0.780 0.000 1.060 378 K CA 0.307 56.245 56.287 -0.581 0.000 1.022 378 K CB 0.548 32.569 32.500 -0.799 0.000 0.894 378 K HN 0.087 nan 8.250 nan 0.000 0.540 379 Y N 0.033 120.176 120.300 -0.261 0.000 2.432 379 Y HA 0.363 4.913 4.550 -0.000 0.000 0.252 379 Y C 0.627 176.477 175.900 -0.083 0.000 1.097 379 Y CA -0.950 57.022 58.100 -0.213 0.000 1.250 379 Y CB 0.495 38.730 38.460 -0.374 0.000 1.245 379 Y HN -0.136 nan 8.280 nan 0.000 0.522 380 A N 1.285 124.137 122.820 0.054 0.000 2.407 380 A HA 0.262 4.582 4.320 -0.000 0.000 0.248 380 A C -1.463 176.129 177.584 0.013 0.000 1.082 380 A CA -1.015 51.049 52.037 0.046 0.000 0.785 380 A CB 0.062 19.082 19.000 0.033 0.000 1.020 380 A HN 0.091 nan 8.150 nan 0.000 0.489 381 P HA -0.123 nan 4.420 nan 0.000 0.216 381 P C 0.016 177.310 177.300 -0.010 0.000 1.157 381 P CA 0.967 64.067 63.100 0.000 0.000 0.880 381 P CB 0.016 31.713 31.700 -0.004 0.000 0.791 382 L N -0.058 121.159 121.223 -0.010 0.000 2.261 382 L HA 0.189 4.528 4.340 -0.000 0.000 0.289 382 L C 0.740 177.598 176.870 -0.020 0.000 1.059 382 L CA 0.146 54.978 54.840 -0.014 0.000 0.816 382 L CB 0.054 42.108 42.059 -0.008 0.000 1.191 382 L HN -0.134 nan 8.230 nan 0.000 0.431 383 R N 3.977 124.458 120.500 -0.031 0.000 3.570 383 R HA 0.246 4.586 4.340 -0.000 0.000 0.233 383 R C -0.331 175.947 176.300 -0.036 0.000 1.492 383 R CA -0.156 55.916 56.100 -0.045 0.000 1.504 383 R CB 0.269 30.530 30.300 -0.064 0.000 1.314 383 R HN 0.681 nan 8.270 nan 0.000 0.687 384 Q N 0.089 119.874 119.800 -0.025 0.000 2.379 384 Q HA 0.367 4.707 4.340 -0.000 0.000 0.278 384 Q C -1.176 174.817 176.000 -0.011 0.000 1.068 384 Q CA -1.204 54.588 55.803 -0.017 0.000 0.816 384 Q CB 1.926 30.659 28.738 -0.009 0.000 1.387 384 Q HN -0.022 nan 8.270 nan 0.000 0.413 385 K N 1.610 122.004 120.400 -0.010 0.000 2.447 385 K HA 0.069 4.389 4.320 -0.000 0.000 0.281 385 K C -0.343 176.264 176.600 0.012 0.000 1.031 385 K CA -0.380 55.904 56.287 -0.005 0.000 1.019 385 K CB 0.361 32.856 32.500 -0.007 0.000 0.918 385 K HN 0.487 nan 8.250 nan 0.000 0.476 386 L N 5.868 127.105 121.223 0.023 0.000 2.407 386 L HA 0.126 4.466 4.340 -0.000 0.000 0.282 386 L C -0.587 176.322 176.870 0.064 0.000 1.110 386 L CA 0.299 55.172 54.840 0.054 0.000 0.863 386 L CB -0.166 41.941 42.059 0.080 0.000 1.207 386 L HN 0.454 nan 8.230 nan 0.000 0.454 387 L N 3.593 124.856 121.223 0.067 0.000 2.466 387 L HA 0.285 4.625 4.340 -0.000 0.000 0.257 387 L C 1.639 178.584 176.870 0.125 0.000 1.189 387 L CA 0.186 55.065 54.840 0.066 0.000 0.813 387 L CB 1.044 43.138 42.059 0.059 0.000 1.118 387 L HN 0.818 nan 8.230 nan 0.000 0.471 388 S N -1.659 114.095 115.700 0.089 0.000 2.414 388 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 388 S C 1.745 176.478 174.600 0.221 0.000 1.022 388 S CA 0.895 59.193 58.200 0.164 0.000 0.958 388 S CB -0.627 62.562 63.200 -0.017 0.000 0.797 388 S HN 0.874 nan 8.310 nan 0.000 0.493 389 T N -0.059 114.577 114.554 0.138 0.000 2.929 389 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 389 T C 1.244 175.997 174.700 0.089 0.000 1.085 389 T CA 1.344 63.507 62.100 0.105 0.000 1.125 389 T CB -0.640 68.279 68.868 0.085 0.000 0.874 389 T HN 0.307 nan 8.240 nan 0.000 0.494 390 D N 1.453 121.911 120.400 0.097 0.000 2.117 390 D HA 0.014 4.654 4.640 -0.000 0.000 0.198 390 D C 1.900 178.235 176.300 0.059 0.000 0.982 390 D CA 0.744 54.785 54.000 0.069 0.000 0.828 390 D CB -0.294 40.547 40.800 0.068 0.000 0.967 390 D HN 0.384 nan 8.370 nan 0.000 0.464 391 I N 1.168 121.788 120.570 0.084 0.000 2.394 391 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 391 I C 2.478 178.605 176.117 0.017 0.000 1.136 391 I CA 0.838 62.136 61.300 -0.003 0.000 1.425 391 I CB -0.694 37.214 38.000 -0.154 0.000 1.079 391 I HN -0.022 nan 8.210 nan 0.000 0.425 392 G N -0.011 108.829 108.800 0.067 0.000 2.433 392 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 392 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 392 G C 1.773 176.693 174.900 0.034 0.000 1.186 392 G CA 1.085 46.211 45.100 0.044 0.000 0.779 392 G HN 0.504 nan 8.290 nan 0.000 0.543 393 S N 0.081 115.806 115.700 0.041 0.000 2.474 393 S HA -0.007 4.463 4.470 -0.000 0.000 0.235 393 S C 2.081 176.722 174.600 0.069 0.000 0.997 393 S CA 1.198 59.425 58.200 0.045 0.000 0.949 393 S CB -0.001 63.219 63.200 0.033 0.000 0.766 393 S HN 0.114 nan 8.310 nan 0.000 0.517 394 V N 1.527 121.477 119.914 0.060 0.000 2.725 394 V HA 0.151 4.271 4.120 -0.000 0.000 0.247 394 V C 2.976 179.144 176.094 0.124 0.000 1.058 394 V CA 1.101 63.459 62.300 0.098 0.000 1.080 394 V CB -1.106 30.743 31.823 0.043 0.000 0.713 394 V HN 0.608 nan 8.190 nan 0.000 0.465 395 A N -0.336 122.514 122.820 0.049 0.000 1.930 395 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 395 A C 2.534 180.131 177.584 0.022 0.000 1.175 395 A CA 2.044 54.089 52.037 0.014 0.000 0.627 395 A CB -0.706 18.282 19.000 -0.021 0.000 0.815 395 A HN 0.451 nan 8.150 nan 0.000 0.443 396 S N -1.240 114.485 115.700 0.043 0.000 2.370 396 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 396 S C 1.777 176.416 174.600 0.066 0.000 1.033 396 S CA 1.766 59.990 58.200 0.040 0.000 1.011 396 S CB -0.550 62.678 63.200 0.047 0.000 0.852 396 S HN 0.656 nan 8.310 nan 0.000 0.457 397 F N 2.005 121.944 119.950 -0.018 0.000 2.102 397 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 397 F C 1.795 177.586 175.800 -0.015 0.000 1.105 397 F CA 1.514 59.505 58.000 -0.014 0.000 1.239 397 F CB -0.641 38.351 39.000 -0.012 0.000 0.991 397 F HN 0.195 nan 8.300 nan 0.000 0.474 398 L N 0.146 121.226 121.223 -0.240 0.000 2.042 398 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 398 L C 2.492 179.205 176.870 -0.262 0.000 1.076 398 L CA 1.281 55.914 54.840 -0.344 0.000 0.749 398 L CB -0.814 41.186 42.059 -0.098 0.000 0.893 398 L HN 0.231 nan 8.230 nan 0.000 0.432 399 L N -0.504 120.631 121.223 -0.147 0.000 2.456 399 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 399 L C 1.452 178.256 176.870 -0.110 0.000 1.148 399 L CA 0.101 54.877 54.840 -0.106 0.000 0.825 399 L CB -0.401 41.621 42.059 -0.062 0.000 0.937 399 L HN 0.377 nan 8.230 nan 0.000 0.450 400 S N -1.927 113.681 115.700 -0.154 0.000 2.767 400 S HA 0.325 4.795 4.470 -0.000 0.000 0.300 400 S C 1.163 175.670 174.600 -0.154 0.000 1.123 400 S CA -0.908 57.220 58.200 -0.119 0.000 0.992 400 S CB 1.318 64.475 63.200 -0.071 0.000 1.138 400 S HN -0.012 nan 8.310 nan 0.000 0.550 401 R N 0.620 121.065 120.500 -0.092 0.000 2.152 401 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 401 R C 1.837 178.078 176.300 -0.098 0.000 1.117 401 R CA 1.002 57.055 56.100 -0.079 0.000 0.981 401 R CB -0.698 29.581 30.300 -0.036 0.000 0.870 401 R HN 0.712 nan 8.270 nan 0.000 0.451 402 E N 0.612 120.755 120.200 -0.096 0.000 2.136 402 E HA -0.173 4.176 4.350 -0.000 0.000 0.202 402 E C 1.470 177.985 176.600 -0.141 0.000 1.019 402 E CA 1.948 58.328 56.400 -0.034 0.000 0.819 402 E CB -0.154 29.618 29.700 0.120 0.000 0.739 402 E HN 0.338 nan 8.360 nan 0.000 0.458 403 S N 0.383 115.809 115.700 -0.458 0.000 2.622 403 S HA 0.100 4.569 4.470 -0.000 0.000 0.236 403 S C 1.373 175.853 174.600 -0.199 0.000 0.956 403 S CA -0.337 57.599 58.200 -0.440 0.000 0.971 403 S CB -0.151 62.539 63.200 -0.850 0.000 0.782 403 S HN 0.267 nan 8.310 nan 0.000 0.468 404 R N 0.692 121.115 120.500 -0.128 0.000 2.276 404 R HA -0.037 4.303 4.340 -0.000 0.000 0.243 404 R C 1.399 177.672 176.300 -0.045 0.000 1.161 404 R CA 1.453 57.508 56.100 -0.074 0.000 1.007 404 R CB -0.709 29.563 30.300 -0.046 0.000 0.867 404 R HN 0.463 nan 8.270 nan 0.000 0.472 405 A N 1.109 123.911 122.820 -0.031 0.000 2.460 405 A HA 0.364 4.683 4.320 -0.000 0.000 0.258 405 A C 0.288 177.871 177.584 -0.001 0.000 1.300 405 A CA -0.476 51.557 52.037 -0.007 0.000 0.913 405 A CB 0.252 19.259 19.000 0.011 0.000 1.031 405 A HN 0.232 nan 8.150 nan 0.000 0.512 406 I N -0.547 120.012 120.570 -0.019 0.000 2.466 406 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 406 I C -0.282 175.823 176.117 -0.020 0.000 1.026 406 I CA -0.410 60.886 61.300 -0.007 0.000 1.078 406 I CB 2.340 40.344 38.000 0.007 0.000 1.249 406 I HN 0.019 nan 8.210 nan 0.000 0.429 407 T N 2.881 117.433 114.554 -0.004 0.000 2.840 407 T HA 0.542 4.892 4.350 -0.000 0.000 0.317 407 T C 0.425 175.128 174.700 0.006 0.000 1.401 407 T CA 0.349 62.446 62.100 -0.004 0.000 1.028 407 T CB 1.580 70.450 68.868 0.004 0.000 1.317 407 T HN 1.083 nan 8.240 nan 0.000 0.495 408 G N 2.417 111.219 108.800 0.003 0.000 2.168 408 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 408 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 408 G C -0.029 174.871 174.900 -0.002 0.000 0.997 408 G CA 0.521 45.624 45.100 0.005 0.000 0.708 408 G HN 0.740 nan 8.290 nan 0.000 0.520 409 Q N -0.118 119.679 119.800 -0.004 0.000 2.235 409 Q HA 0.559 4.899 4.340 -0.000 0.000 0.256 409 Q C -0.302 175.684 176.000 -0.024 0.000 0.951 409 Q CA -0.209 55.593 55.803 -0.001 0.000 0.890 409 Q CB 1.598 30.346 28.738 0.016 0.000 1.279 409 Q HN 0.130 nan 8.270 nan 0.000 0.444 410 T N 3.023 117.561 114.554 -0.027 0.000 2.929 410 T HA 0.359 4.709 4.350 -0.000 0.000 0.331 410 T C 0.119 174.757 174.700 -0.103 0.000 1.120 410 T CA -0.444 61.595 62.100 -0.102 0.000 0.973 410 T CB -0.034 68.764 68.868 -0.118 0.000 1.036 410 T HN 0.245 nan 8.240 nan 0.000 0.502 411 I N 3.806 124.319 120.570 -0.096 0.000 2.325 411 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 411 I C 0.025 176.082 176.117 -0.101 0.000 1.019 411 I CA -1.013 60.272 61.300 -0.025 0.000 1.302 411 I CB -0.138 37.876 38.000 0.023 0.000 1.401 411 I HN 0.538 nan 8.210 nan 0.000 0.485 412 Y N 5.013 125.290 120.300 -0.037 0.000 2.359 412 Y HA 0.271 4.821 4.550 -0.000 0.000 0.334 412 Y C 0.516 176.384 175.900 -0.054 0.000 1.058 412 Y CA -0.162 57.902 58.100 -0.060 0.000 1.244 412 Y CB 1.114 39.518 38.460 -0.094 0.000 1.187 412 Y HN 0.256 nan 8.280 nan 0.000 0.510 413 V N 4.538 124.480 119.914 0.046 0.000 2.289 413 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 413 V C -0.633 175.484 176.094 0.038 0.000 1.026 413 V CA -0.555 61.756 62.300 0.019 0.000 0.807 413 V CB 0.837 32.639 31.823 -0.035 0.000 1.044 413 V HN 0.914 nan 8.190 nan 0.000 0.443 414 D N 2.463 122.900 120.400 0.062 0.000 2.936 414 D HA 0.031 4.671 4.640 -0.000 0.000 0.297 414 D C 0.381 176.709 176.300 0.048 0.000 1.677 414 D CA -0.393 53.650 54.000 0.072 0.000 0.821 414 D CB -0.533 40.329 40.800 0.103 0.000 1.358 414 D HN 0.286 nan 8.370 nan 0.000 0.448 415 N N 0.822 119.540 118.700 0.031 0.000 2.741 415 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 415 N C 1.212 176.724 175.510 0.004 0.000 1.112 415 N CA 1.629 54.688 53.050 0.016 0.000 0.750 415 N CB -1.442 37.056 38.487 0.019 0.000 1.119 415 N HN 0.888 nan 8.380 nan 0.000 0.561 416 G N -0.261 108.534 108.800 -0.009 0.000 2.159 416 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.256 416 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.256 416 G C 0.928 175.795 174.900 -0.054 0.000 0.977 416 G CA 0.500 45.576 45.100 -0.041 0.000 0.652 416 G HN 0.421 nan 8.290 nan 0.000 0.531 417 L N 0.907 122.113 121.223 -0.028 0.000 2.013 417 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 417 L C 2.902 179.713 176.870 -0.100 0.000 1.073 417 L CA 3.033 57.868 54.840 -0.007 0.000 0.753 417 L CB -0.635 41.450 42.059 0.045 0.000 0.890 417 L HN 0.762 nan 8.230 nan 0.000 0.432 418 N N 0.646 119.172 118.700 -0.290 0.000 2.417 418 N HA -0.255 4.485 4.740 -0.000 0.000 0.187 418 N C 1.569 176.885 175.510 -0.323 0.000 1.027 418 N CA 1.614 54.332 53.050 -0.553 0.000 0.891 418 N CB -0.649 37.125 38.487 -1.189 0.000 0.956 418 N HN 0.669 nan 8.380 nan 0.000 0.442 419 I N -3.809 116.638 120.570 -0.204 0.000 3.684 419 I HA 0.192 4.362 4.170 -0.000 0.000 0.304 419 I C 0.068 176.167 176.117 -0.030 0.000 1.278 419 I CA -0.233 60.993 61.300 -0.123 0.000 1.272 419 I CB -0.053 37.886 38.000 -0.100 0.000 1.029 419 I HN -0.001 nan 8.210 nan 0.000 0.458 420 M N 0.552 120.158 119.600 0.009 0.000 2.249 420 M HA 0.232 4.712 4.480 -0.000 0.000 0.351 420 M C 0.104 176.506 176.300 0.170 0.000 1.180 420 M CA -0.281 55.069 55.300 0.083 0.000 1.127 420 M CB 1.308 33.963 32.600 0.092 0.000 1.546 420 M HN 0.144 nan 8.290 nan 0.000 0.461 421 F N 2.450 122.395 119.950 -0.008 0.000 2.480 421 F HA 0.446 4.973 4.527 -0.000 0.000 0.258 421 F C 0.065 175.857 175.800 -0.013 0.000 0.941 421 F CA 0.189 58.183 58.000 -0.010 0.000 1.085 421 F CB -0.095 38.898 39.000 -0.012 0.000 1.222 421 F HN 0.384 nan 8.300 nan 0.000 0.724 422 L N 2.034 123.179 121.223 -0.129 0.000 2.416 422 L HA 0.349 4.689 4.340 -0.000 0.000 0.262 422 L C -1.968 174.827 176.870 -0.125 0.000 1.093 422 L CA -1.857 52.818 54.840 -0.275 0.000 0.801 422 L CB 0.604 42.468 42.059 -0.326 0.000 1.191 422 L HN 0.135 nan 8.230 nan 0.000 0.459 423 P HA 0.220 nan 4.420 nan 0.000 0.284 423 P C -0.620 176.647 177.300 -0.055 0.000 1.287 423 P CA -0.543 62.423 63.100 -0.223 0.000 0.824 423 P CB 1.412 32.817 31.700 -0.493 0.000 1.180 424 D N -0.608 119.845 120.400 0.088 0.000 2.110 424 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 424 D C 0.528 176.886 176.300 0.097 0.000 0.975 424 D CA 1.158 55.229 54.000 0.118 0.000 0.839 424 D CB -0.343 40.556 40.800 0.164 0.000 0.996 424 D HN 0.467 nan 8.370 nan 0.000 0.464 425 D N 0.000 120.503 120.400 0.172 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.069 54.000 0.115 0.000 0.868 425 D CB 0.000 40.906 40.800 0.176 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683