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 1ft8_1_A DATA FIRST_RESID 118 DATA SEQUENCE NWFKITIPYG RKYDKAWLLS MIQSKCSVPF TPIEFHYENT RAQFFVEDAS DATA SEQUENCE TASALKAVNY KILDRENRRI SIIINSSAPP HTXXXELKPE QVEQLKLIMS DATA SEQUENCE KRYDGSQQVL DLKGLRSDPD LVAQNIDVVL NRRSCMAATL RIIEENIPEL DATA SEQUENCE LSLNLSNNRL YRLDDMSSIV QKAPNLKILN LSGNELKSER ELDKIKGLKL DATA SEQUENCE EELWLDGNSL CDTFRDQSTY ISAIRERFPK LLRLDGHELP PPIAF 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 118 N HA 0.000 nan 4.740 nan 0.000 0.220 118 N C 0.000 175.530 175.510 0.033 0.000 1.280 118 N CA 0.000 53.077 53.050 0.045 0.000 0.885 118 N CB 0.000 38.496 38.487 0.015 0.000 1.341 119 W N 1.454 122.679 121.300 -0.124 0.000 2.415 119 W HA 0.790 5.450 4.660 0.000 0.000 0.355 119 W C -0.414 175.951 176.519 -0.257 0.000 1.161 119 W CA -0.329 57.021 57.345 0.009 0.000 1.315 119 W CB 0.792 30.273 29.460 0.035 0.000 1.261 119 W HN 0.329 nan 8.180 nan 0.000 0.636 120 F N 0.905 121.124 119.950 0.450 0.000 2.578 120 F HA 0.372 4.899 4.527 0.000 0.000 0.311 120 F C -0.145 175.822 175.800 0.279 0.000 1.094 120 F CA -1.559 56.603 58.000 0.270 0.000 0.923 120 F CB 1.919 40.995 39.000 0.126 0.000 1.230 120 F HN 0.030 nan 8.300 nan 0.000 0.450 121 K N 3.005 123.537 120.400 0.220 0.000 2.339 121 K HA 0.613 4.933 4.320 0.000 0.000 0.264 121 K C -1.417 175.014 176.600 -0.283 0.000 0.986 121 K CA -0.632 55.541 56.287 -0.191 0.000 0.866 121 K CB 0.729 33.066 32.500 -0.272 0.000 1.103 121 K HN 0.443 nan 8.250 nan 0.000 0.441 122 I N 3.497 123.744 120.570 -0.539 0.000 2.342 122 I HA 0.211 4.381 4.170 0.000 0.000 0.291 122 I C 0.062 175.779 176.117 -0.667 0.000 1.010 122 I CA -0.243 60.656 61.300 -0.668 0.000 1.308 122 I CB 1.422 38.711 38.000 -1.185 0.000 1.400 122 I HN 0.503 nan 8.210 nan 0.000 0.488 123 T N 7.172 121.488 114.554 -0.398 0.000 2.841 123 T HA 0.695 5.045 4.350 0.000 0.000 0.283 123 T C -0.039 174.552 174.700 -0.181 0.000 1.000 123 T CA -0.330 61.591 62.100 -0.297 0.000 0.977 123 T CB 1.303 70.040 68.868 -0.219 0.000 0.979 123 T HN 0.240 nan 8.240 nan 0.000 0.446 124 I N 4.378 124.880 120.570 -0.113 0.000 2.466 124 I HA 0.303 4.473 4.170 0.000 0.000 0.279 124 I C -2.572 173.550 176.117 0.008 0.000 1.033 124 I CA -2.537 58.775 61.300 0.019 0.000 1.123 124 I CB 1.895 39.984 38.000 0.148 0.000 1.237 124 I HN 0.280 nan 8.210 nan 0.000 0.460 125 P HA 0.088 nan 4.420 nan 0.000 0.268 125 P C -0.837 176.391 177.300 -0.120 0.000 1.204 125 P CA 0.306 63.246 63.100 -0.268 0.000 0.768 125 P CB 0.085 31.576 31.700 -0.349 0.000 0.842 126 Y N -0.005 120.317 120.300 0.037 0.000 4.032 126 Y HA -0.227 4.323 4.550 0.000 0.000 0.230 126 Y C 1.676 177.570 175.900 -0.011 0.000 1.202 126 Y CA 0.280 58.372 58.100 -0.013 0.000 1.878 126 Y CB -2.480 35.981 38.460 0.001 0.000 1.586 126 Y HN 0.555 nan 8.280 nan 0.000 0.673 127 G N 0.031 108.933 108.800 0.169 0.000 2.430 127 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 127 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 127 G C 1.357 176.399 174.900 0.235 0.000 1.146 127 G CA 0.546 45.835 45.100 0.315 0.000 0.793 127 G HN 0.466 nan 8.290 nan 0.000 0.537 128 R N 0.385 120.900 120.500 0.025 0.000 2.357 128 R HA 0.085 4.425 4.340 0.000 0.000 0.202 128 R C 1.685 177.861 176.300 -0.208 0.000 1.047 128 R CA 0.414 56.358 56.100 -0.260 0.000 1.034 128 R CB -0.037 30.039 30.300 -0.373 0.000 0.875 128 R HN 0.220 nan 8.270 nan 0.000 0.473 129 K N -0.736 119.491 120.400 -0.288 0.000 2.444 129 K HA 0.033 4.353 4.320 0.000 0.000 0.193 129 K C -0.557 175.717 176.600 -0.542 0.000 1.024 129 K CA 0.420 56.413 56.287 -0.491 0.000 1.077 129 K CB 0.488 32.554 32.500 -0.724 0.000 0.833 129 K HN 0.120 nan 8.250 nan 0.000 0.517 130 Y N -0.438 119.966 120.300 0.174 0.000 2.576 130 Y HA 0.153 4.703 4.550 0.000 0.000 0.346 130 Y C -0.229 175.835 175.900 0.273 0.000 1.018 130 Y CA -1.786 56.456 58.100 0.237 0.000 1.050 130 Y CB 1.000 39.728 38.460 0.448 0.000 1.280 130 Y HN -0.153 nan 8.280 nan 0.000 0.474 131 D N 1.823 122.496 120.400 0.455 0.000 2.434 131 D HA -0.012 4.628 4.640 0.000 0.000 0.252 131 D C 0.975 177.516 176.300 0.401 0.000 1.185 131 D CA 0.425 54.636 54.000 0.352 0.000 0.886 131 D CB 1.053 42.033 40.800 0.301 0.000 1.148 131 D HN 0.599 nan 8.370 nan 0.000 0.483 132 K N 3.434 124.034 120.400 0.332 0.000 2.059 132 K HA -0.286 4.034 4.320 0.000 0.000 0.212 132 K C 1.718 178.359 176.600 0.069 0.000 1.050 132 K CA 1.589 58.011 56.287 0.224 0.000 0.927 132 K CB -0.133 32.436 32.500 0.115 0.000 0.714 132 K HN 0.522 nan 8.250 nan 0.000 0.447 133 A N 0.791 123.659 122.820 0.080 0.000 1.859 133 A HA -0.234 4.086 4.320 0.000 0.000 0.217 133 A C 1.966 179.589 177.584 0.065 0.000 1.198 133 A CA 1.802 53.859 52.037 0.035 0.000 0.629 133 A CB -1.378 17.661 19.000 0.065 0.000 0.830 133 A HN 0.757 nan 8.150 nan 0.000 0.446 134 W N 0.407 121.719 121.300 0.021 0.000 2.333 134 W HA -0.190 4.470 4.660 0.000 0.000 0.316 134 W C 1.814 178.345 176.519 0.021 0.000 1.215 134 W CA 2.064 59.421 57.345 0.019 0.000 1.278 134 W CB -0.614 28.869 29.460 0.038 0.000 1.154 134 W HN 0.318 nan 8.180 nan 0.000 0.486 135 L N 0.928 122.129 121.223 -0.037 0.000 1.956 135 L HA -0.224 4.116 4.340 0.000 0.000 0.216 135 L C 2.475 179.210 176.870 -0.224 0.000 1.073 135 L CA 2.311 57.025 54.840 -0.211 0.000 0.762 135 L CB -1.424 40.781 42.059 0.243 0.000 0.889 135 L HN 0.148 nan 8.230 nan 0.000 0.433 136 L N -0.909 120.252 121.223 -0.103 0.000 2.127 136 L HA -0.235 4.105 4.340 0.000 0.000 0.211 136 L C 2.405 179.192 176.870 -0.139 0.000 1.089 136 L CA 1.410 56.189 54.840 -0.101 0.000 0.757 136 L CB -0.597 41.330 42.059 -0.220 0.000 0.899 136 L HN 0.329 nan 8.230 nan 0.000 0.434 137 S N -0.907 114.665 115.700 -0.214 0.000 2.371 137 S HA -0.087 4.383 4.470 0.000 0.000 0.224 137 S C 1.977 176.431 174.600 -0.242 0.000 1.029 137 S CA 0.986 59.059 58.200 -0.212 0.000 0.978 137 S CB -0.111 62.976 63.200 -0.189 0.000 0.833 137 S HN 0.257 nan 8.310 nan 0.000 0.466 138 M N 1.225 120.565 119.600 -0.433 0.000 2.159 138 M HA 0.033 4.513 4.480 0.000 0.000 0.263 138 M C 2.030 178.191 176.300 -0.232 0.000 1.063 138 M CA 1.191 56.226 55.300 -0.443 0.000 1.110 138 M CB -1.276 30.809 32.600 -0.857 0.000 1.374 138 M HN 0.300 nan 8.290 nan 0.000 0.411 139 I N -0.287 120.192 120.570 -0.151 0.000 2.142 139 I HA -0.327 3.843 4.170 0.000 0.000 0.240 139 I C 2.551 178.733 176.117 0.108 0.000 1.078 139 I CA 1.381 62.684 61.300 0.006 0.000 1.343 139 I CB -0.518 37.557 38.000 0.125 0.000 1.046 139 I HN 0.270 nan 8.210 nan 0.000 0.405 140 Q N 1.200 121.107 119.800 0.178 0.000 2.181 140 Q HA -0.205 4.135 4.340 0.000 0.000 0.205 140 Q C 2.215 178.238 176.000 0.039 0.000 0.980 140 Q CA 2.225 58.131 55.803 0.172 0.000 0.862 140 Q CB -0.338 28.364 28.738 -0.061 0.000 0.905 140 Q HN 0.559 nan 8.270 nan 0.000 0.429 141 S N -1.174 114.510 115.700 -0.027 0.000 2.474 141 S HA -0.074 4.396 4.470 0.000 0.000 0.235 141 S C 1.513 176.099 174.600 -0.022 0.000 0.997 141 S CA 0.758 58.934 58.200 -0.040 0.000 0.949 141 S CB -0.028 63.129 63.200 -0.072 0.000 0.766 141 S HN 0.233 nan 8.310 nan 0.000 0.517 142 K N 0.164 120.556 120.400 -0.012 0.000 2.350 142 K HA 0.254 4.574 4.320 0.000 0.000 0.196 142 K C 0.822 177.428 176.600 0.010 0.000 1.084 142 K CA 0.112 56.393 56.287 -0.010 0.000 0.967 142 K CB -0.750 31.735 32.500 -0.026 0.000 0.950 142 K HN 0.454 nan 8.250 nan 0.000 0.512 143 C N 3.792 123.116 119.300 0.041 0.000 2.633 143 C HA 0.039 4.499 4.460 0.000 0.000 0.415 143 C C 2.188 177.209 174.990 0.051 0.000 1.393 143 C CA 0.190 59.239 59.018 0.051 0.000 1.700 143 C CB -0.436 27.377 27.740 0.123 0.000 2.541 143 C HN 0.623 nan 8.230 nan 0.000 0.603 144 S N 3.943 119.659 115.700 0.026 0.000 2.474 144 S HA -0.024 4.446 4.470 0.000 0.000 0.235 144 S C 0.467 175.084 174.600 0.029 0.000 0.997 144 S CA 0.975 59.186 58.200 0.019 0.000 0.949 144 S CB -0.749 62.454 63.200 0.005 0.000 0.766 144 S HN 1.531 nan 8.310 nan 0.000 0.517 145 V N -2.914 117.034 119.914 0.056 0.000 2.876 145 V HA 0.737 4.857 4.120 0.000 0.000 0.312 145 V C -3.406 172.761 176.094 0.122 0.000 1.085 145 V CA -3.074 59.264 62.300 0.064 0.000 0.945 145 V CB 1.493 33.343 31.823 0.045 0.000 1.017 145 V HN -0.130 nan 8.190 nan 0.000 0.428 146 P HA 0.457 nan 4.420 nan 0.000 0.271 146 P C -1.064 176.295 177.300 0.099 0.000 1.216 146 P CA 0.219 63.331 63.100 0.020 0.000 0.771 146 P CB 0.210 31.887 31.700 -0.039 0.000 0.864 147 F N -0.860 119.069 119.950 -0.035 0.000 2.706 147 F HA 0.851 5.378 4.527 0.000 0.000 0.328 147 F C -1.084 174.691 175.800 -0.042 0.000 1.123 147 F CA -0.885 57.103 58.000 -0.021 0.000 0.978 147 F CB 1.090 40.094 39.000 0.007 0.000 1.404 147 F HN 0.025 nan 8.300 nan 0.000 0.497 148 T N 1.301 115.937 114.554 0.137 0.000 3.031 148 T HA 0.362 4.712 4.350 0.000 0.000 0.305 148 T C -2.968 171.827 174.700 0.160 0.000 0.985 148 T CA -1.085 61.002 62.100 -0.022 0.000 1.008 148 T CB 1.549 70.411 68.868 -0.011 0.000 1.005 148 T HN 0.321 nan 8.240 nan 0.000 0.444 149 P HA 0.134 nan 4.420 nan 0.000 0.262 149 P C 0.032 177.464 177.300 0.222 0.000 1.455 149 P CA -0.115 62.992 63.100 0.012 0.000 1.217 149 P CB -0.594 30.932 31.700 -0.289 0.000 1.625 150 I N -1.428 119.366 120.570 0.373 0.000 2.441 150 I HA 0.307 4.477 4.170 0.000 0.000 0.287 150 I C 0.273 176.698 176.117 0.515 0.000 1.049 150 I CA -0.611 60.919 61.300 0.383 0.000 1.381 150 I CB 0.492 38.738 38.000 0.411 0.000 1.409 150 I HN 0.061 nan 8.210 nan 0.000 0.523 151 E N 3.533 123.981 120.200 0.414 0.000 2.416 151 E HA -0.281 4.069 4.350 0.000 0.000 0.249 151 E C -0.774 176.145 176.600 0.532 0.000 1.124 151 E CA 0.628 57.298 56.400 0.451 0.000 0.732 151 E CB -1.621 28.397 29.700 0.530 0.000 1.286 151 E HN 0.745 nan 8.360 nan 0.000 0.394 152 F N 2.662 122.769 119.950 0.261 0.000 2.495 152 F HA 0.219 4.746 4.527 0.000 0.000 0.365 152 F C 1.027 176.891 175.800 0.107 0.000 1.090 152 F CA 0.172 58.264 58.000 0.153 0.000 1.235 152 F CB 0.437 39.439 39.000 0.004 0.000 1.119 152 F HN 0.208 nan 8.300 nan 0.000 0.562 153 H N 3.841 122.581 119.070 -0.550 0.000 3.037 153 H HA 0.243 4.799 4.556 0.000 0.000 0.336 153 H C -2.083 172.913 175.328 -0.554 0.000 1.323 153 H CA -1.052 54.760 56.048 -0.393 0.000 1.159 153 H CB 0.392 30.098 29.762 -0.092 0.000 1.882 153 H HN 0.634 nan 8.280 nan 0.000 0.535 154 Y N 0.415 120.661 120.300 -0.090 0.000 2.334 154 Y HA 0.301 4.851 4.550 0.000 0.000 0.328 154 Y C 0.687 176.596 175.900 0.015 0.000 1.130 154 Y CA -0.400 57.634 58.100 -0.110 0.000 1.163 154 Y CB 1.777 40.239 38.460 0.003 0.000 1.207 154 Y HN 0.689 nan 8.280 nan 0.000 0.471 155 E N 4.428 124.708 120.200 0.132 0.000 3.352 155 E HA 0.169 4.519 4.350 0.000 0.000 0.254 155 E C -0.627 176.001 176.600 0.047 0.000 1.229 155 E CA -0.058 56.407 56.400 0.109 0.000 0.949 155 E CB 0.111 29.870 29.700 0.099 0.000 1.373 155 E HN 0.931 nan 8.360 nan 0.000 0.392 156 N N 0.057 118.787 118.700 0.050 0.000 4.632 156 N HA -0.249 4.491 4.740 0.000 0.000 0.291 156 N C 0.583 176.082 175.510 -0.019 0.000 0.908 156 N CA 0.892 53.946 53.050 0.006 0.000 1.020 156 N CB -0.854 37.629 38.487 -0.007 0.000 0.957 156 N HN 0.252 nan 8.380 nan 0.000 0.509 157 T N 0.814 115.344 114.554 -0.040 0.000 2.760 157 T HA -0.229 4.121 4.350 0.000 0.000 0.269 157 T C 0.856 175.527 174.700 -0.048 0.000 1.047 157 T CA 2.020 64.090 62.100 -0.050 0.000 1.139 157 T CB -0.530 68.319 68.868 -0.033 0.000 0.855 157 T HN 0.468 nan 8.240 nan 0.000 0.471 158 R N 1.049 121.506 120.500 -0.071 0.000 2.459 158 R HA 0.665 5.005 4.340 0.000 0.000 0.281 158 R C -0.732 175.569 176.300 0.002 0.000 1.050 158 R CA -0.665 55.393 56.100 -0.070 0.000 1.055 158 R CB 0.914 31.123 30.300 -0.152 0.000 1.045 158 R HN 0.069 nan 8.270 nan 0.000 0.495 159 A N 2.716 125.539 122.820 0.004 0.000 2.305 159 A HA 0.380 4.700 4.320 0.000 0.000 0.322 159 A C -0.803 176.552 177.584 -0.381 0.000 1.187 159 A CA -0.744 51.201 52.037 -0.154 0.000 0.825 159 A CB 1.208 20.255 19.000 0.079 0.000 1.164 159 A HN 0.827 nan 8.150 nan 0.000 0.498 160 Q N 0.234 119.599 119.800 -0.724 0.000 2.359 160 Q HA 0.709 5.049 4.340 0.000 0.000 0.274 160 Q C -1.397 174.266 176.000 -0.561 0.000 1.074 160 Q CA -0.451 54.946 55.803 -0.677 0.000 0.810 160 Q CB 2.676 30.989 28.738 -0.708 0.000 1.342 160 Q HN 0.817 nan 8.270 nan 0.000 0.427 161 F N -1.443 118.261 119.950 -0.409 0.000 2.686 161 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 161 F C -1.729 173.950 175.800 -0.202 0.000 1.128 161 F CA -1.255 56.656 58.000 -0.148 0.000 0.946 161 F CB 0.892 40.001 39.000 0.180 0.000 1.336 161 F HN 0.344 nan 8.300 nan 0.000 0.457 162 F N 0.597 120.820 119.950 0.455 0.000 2.457 162 F HA 0.808 5.335 4.527 0.000 0.000 0.330 162 F C -0.296 175.811 175.800 0.512 0.000 1.069 162 F CA -1.198 57.051 58.000 0.416 0.000 1.009 162 F CB 1.989 41.270 39.000 0.467 0.000 1.276 162 F HN 0.361 nan 8.300 nan 0.000 0.492 163 V N 1.145 121.473 119.914 0.690 0.000 2.577 163 V HA 0.143 4.263 4.120 0.000 0.000 0.294 163 V C -0.055 176.261 176.094 0.370 0.000 1.052 163 V CA -0.811 61.756 62.300 0.445 0.000 0.891 163 V CB 1.574 33.569 31.823 0.287 0.000 1.017 163 V HN 0.798 nan 8.190 nan 0.000 0.436 164 E N 3.059 123.277 120.200 0.029 0.000 2.320 164 E HA 0.073 4.423 4.350 0.000 0.000 0.189 164 E C -0.579 175.916 176.600 -0.176 0.000 1.100 164 E CA 0.154 56.284 56.400 -0.449 0.000 1.009 164 E CB 0.237 29.334 29.700 -1.005 0.000 1.145 164 E HN 0.714 nan 8.360 nan 0.000 0.454 165 D N -1.225 119.200 120.400 0.042 0.000 2.936 165 D HA 0.289 4.929 4.640 0.000 0.000 0.238 165 D C 0.337 176.568 176.300 -0.114 0.000 1.248 165 D CA -0.234 53.763 54.000 -0.004 0.000 0.903 165 D CB 1.749 42.525 40.800 -0.040 0.000 1.544 165 D HN -0.054 nan 8.370 nan 0.000 0.543 166 A N 2.648 125.443 122.820 -0.041 0.000 1.930 166 A HA -0.093 4.227 4.320 0.000 0.000 0.217 166 A C 2.025 179.435 177.584 -0.291 0.000 1.175 166 A CA 2.108 53.991 52.037 -0.257 0.000 0.627 166 A CB -0.586 18.459 19.000 0.075 0.000 0.815 166 A HN 0.629 nan 8.150 nan 0.000 0.443 167 S N -0.637 114.976 115.700 -0.144 0.000 2.356 167 S HA -0.168 4.302 4.470 0.000 0.000 0.223 167 S C 1.919 176.434 174.600 -0.142 0.000 1.032 167 S CA 2.028 60.159 58.200 -0.115 0.000 1.005 167 S CB -1.321 61.843 63.200 -0.060 0.000 0.867 167 S HN 0.465 nan 8.310 nan 0.000 0.449 168 T N 3.151 117.625 114.554 -0.134 0.000 2.607 168 T HA -0.060 4.290 4.350 0.000 0.000 0.267 168 T C 2.259 176.839 174.700 -0.200 0.000 1.049 168 T CA 1.801 63.834 62.100 -0.113 0.000 1.162 168 T CB -1.203 67.635 68.868 -0.049 0.000 0.863 168 T HN 0.673 nan 8.240 nan 0.000 0.424 169 A N 1.579 124.192 122.820 -0.344 0.000 1.940 169 A HA -0.223 4.097 4.320 0.000 0.000 0.221 169 A C 2.594 179.994 177.584 -0.306 0.000 1.190 169 A CA 2.528 54.303 52.037 -0.437 0.000 0.647 169 A CB -1.131 17.255 19.000 -1.024 0.000 0.821 169 A HN 0.499 nan 8.150 nan 0.000 0.457 170 S N -0.170 115.362 115.700 -0.280 0.000 2.356 170 S HA -0.046 4.424 4.470 0.000 0.000 0.223 170 S C 2.321 176.850 174.600 -0.118 0.000 1.032 170 S CA 1.304 59.404 58.200 -0.167 0.000 1.005 170 S CB -0.615 62.507 63.200 -0.130 0.000 0.867 170 S HN 0.884 nan 8.310 nan 0.000 0.449 171 A N 1.450 124.202 122.820 -0.113 0.000 1.883 171 A HA -0.059 4.261 4.320 0.000 0.000 0.217 171 A C 2.110 179.637 177.584 -0.095 0.000 1.186 171 A CA 1.285 53.275 52.037 -0.078 0.000 0.624 171 A CB -0.750 18.217 19.000 -0.054 0.000 0.822 171 A HN 0.362 nan 8.150 nan 0.000 0.444 172 L N -0.347 120.786 121.223 -0.150 0.000 2.017 172 L HA -0.120 4.220 4.340 0.000 0.000 0.208 172 L C 2.352 179.152 176.870 -0.117 0.000 1.073 172 L CA 2.377 57.108 54.840 -0.182 0.000 0.745 172 L CB -0.701 41.211 42.059 -0.244 0.000 0.894 172 L HN 0.389 nan 8.230 nan 0.000 0.432 173 K N -0.240 120.095 120.400 -0.109 0.000 2.209 173 K HA -0.057 4.263 4.320 0.000 0.000 0.204 173 K C 1.802 178.380 176.600 -0.036 0.000 1.048 173 K CA 1.264 57.510 56.287 -0.068 0.000 0.940 173 K CB -0.308 32.151 32.500 -0.067 0.000 0.729 173 K HN 0.298 nan 8.250 nan 0.000 0.451 174 A N -0.337 122.459 122.820 -0.039 0.000 2.206 174 A HA 0.038 4.358 4.320 0.000 0.000 0.211 174 A C 1.651 179.233 177.584 -0.003 0.000 1.158 174 A CA 0.880 52.908 52.037 -0.015 0.000 0.761 174 A CB -0.102 18.886 19.000 -0.020 0.000 0.801 174 A HN 0.103 nan 8.150 nan 0.000 0.473 175 V N 0.456 120.361 119.914 -0.015 0.000 3.541 175 V HA -0.017 4.103 4.120 0.000 0.000 0.267 175 V C 0.851 176.954 176.094 0.015 0.000 1.213 175 V CA 0.378 62.673 62.300 -0.009 0.000 1.149 175 V CB -1.234 30.572 31.823 -0.028 0.000 0.822 175 V HN 0.616 nan 8.190 nan 0.000 0.462 176 N N 0.546 119.267 118.700 0.035 0.000 2.454 176 N HA -0.063 4.677 4.740 0.000 0.000 0.260 176 N C 0.314 175.931 175.510 0.178 0.000 1.218 176 N CA 0.174 53.274 53.050 0.083 0.000 0.904 176 N CB -0.258 38.268 38.487 0.065 0.000 1.065 176 N HN 0.327 nan 8.380 nan 0.000 0.462 177 Y N 1.198 121.508 120.300 0.016 0.000 4.929 177 Y HA -0.335 4.215 4.550 0.000 0.000 0.253 177 Y C 0.422 176.331 175.900 0.016 0.000 0.946 177 Y CA 1.770 59.883 58.100 0.022 0.000 1.905 177 Y CB -1.520 36.951 38.460 0.019 0.000 1.400 177 Y HN 0.779 nan 8.280 nan 0.000 0.531 178 K N 0.052 120.412 120.400 -0.068 0.000 2.361 178 K HA 0.255 4.575 4.320 0.000 0.000 0.194 178 K C 0.052 176.574 176.600 -0.130 0.000 1.032 178 K CA 0.399 56.612 56.287 -0.123 0.000 1.048 178 K CB 0.755 33.230 32.500 -0.042 0.000 0.842 178 K HN 0.103 nan 8.250 nan 0.000 0.526 179 I N 2.596 123.102 120.570 -0.107 0.000 2.307 179 I HA 0.167 4.337 4.170 0.000 0.000 0.289 179 I C -0.375 175.708 176.117 -0.057 0.000 1.021 179 I CA -1.058 60.192 61.300 -0.083 0.000 1.224 179 I CB 0.726 38.663 38.000 -0.106 0.000 1.376 179 I HN -0.037 nan 8.210 nan 0.000 0.470 180 L N 7.798 129.003 121.223 -0.031 0.000 2.292 180 L HA 0.352 4.692 4.340 0.000 0.000 0.284 180 L C 0.295 177.210 176.870 0.075 0.000 1.065 180 L CA 0.136 54.969 54.840 -0.010 0.000 0.806 180 L CB 0.649 42.689 42.059 -0.032 0.000 1.175 180 L HN 0.629 nan 8.230 nan 0.000 0.431 181 D N 4.707 125.138 120.400 0.051 0.000 2.466 181 D HA 0.128 4.768 4.640 0.000 0.000 0.262 181 D C 0.986 177.266 176.300 -0.033 0.000 1.177 181 D CA -0.361 53.649 54.000 0.017 0.000 1.035 181 D CB 0.697 41.492 40.800 -0.009 0.000 1.105 181 D HN 0.665 nan 8.370 nan 0.000 0.551 182 R N 0.466 120.891 120.500 -0.126 0.000 2.103 182 R HA -0.194 4.146 4.340 0.000 0.000 0.242 182 R C 0.819 177.093 176.300 -0.044 0.000 1.142 182 R CA 1.429 57.462 56.100 -0.113 0.000 0.960 182 R CB -0.731 29.473 30.300 -0.160 0.000 0.858 182 R HN 0.549 nan 8.270 nan 0.000 0.439 183 E N 0.711 120.907 120.200 -0.007 0.000 2.368 183 E HA 0.040 4.390 4.350 0.000 0.000 0.188 183 E C -0.473 176.132 176.600 0.007 0.000 1.061 183 E CA -0.212 56.189 56.400 0.001 0.000 0.933 183 E CB -0.082 29.623 29.700 0.009 0.000 1.091 183 E HN 0.348 nan 8.360 nan 0.000 0.458 184 N N 1.335 120.039 118.700 0.006 0.000 2.776 184 N HA -0.175 4.565 4.740 0.000 0.000 0.250 184 N C -1.031 174.491 175.510 0.020 0.000 1.112 184 N CA 0.644 53.699 53.050 0.008 0.000 0.733 184 N CB -0.617 37.872 38.487 0.003 0.000 1.097 184 N HN 0.173 nan 8.380 nan 0.000 0.558 185 R N 0.097 120.620 120.500 0.038 0.000 2.643 185 R HA 0.507 4.847 4.340 0.000 0.000 0.272 185 R C 0.177 176.512 176.300 0.058 0.000 0.995 185 R CA -0.845 55.290 56.100 0.058 0.000 1.032 185 R CB 0.904 31.249 30.300 0.075 0.000 1.126 185 R HN 0.006 nan 8.270 nan 0.000 0.505 186 R N 1.309 121.853 120.500 0.073 0.000 2.457 186 R HA 0.375 4.715 4.340 0.000 0.000 0.284 186 R C -0.030 176.344 176.300 0.124 0.000 1.024 186 R CA -0.497 55.625 56.100 0.037 0.000 1.025 186 R CB 0.791 31.109 30.300 0.030 0.000 1.063 186 R HN 0.528 nan 8.270 nan 0.000 0.493 187 I N 1.668 122.292 120.570 0.091 0.000 2.321 187 I HA 0.085 4.255 4.170 0.000 0.000 0.291 187 I C 0.647 176.859 176.117 0.158 0.000 0.998 187 I CA -0.274 61.117 61.300 0.152 0.000 1.227 187 I CB 1.568 39.613 38.000 0.075 0.000 1.368 187 I HN 0.578 nan 8.210 nan 0.000 0.466 188 S N 7.535 123.355 115.700 0.200 0.000 2.565 188 S HA 0.741 5.211 4.470 0.000 0.000 0.290 188 S C -0.664 174.002 174.600 0.111 0.000 1.150 188 S CA -0.674 57.623 58.200 0.162 0.000 1.058 188 S CB 1.494 64.793 63.200 0.166 0.000 1.032 188 S HN 0.462 nan 8.310 nan 0.000 0.510 189 I N 2.707 123.315 120.570 0.063 0.000 2.447 189 I HA 0.424 4.594 4.170 0.000 0.000 0.287 189 I C -0.809 175.294 176.117 -0.024 0.000 1.023 189 I CA -0.695 60.609 61.300 0.006 0.000 1.083 189 I CB 1.617 39.611 38.000 -0.010 0.000 1.245 189 I HN 0.583 nan 8.210 nan 0.000 0.434 190 I N 6.887 127.423 120.570 -0.058 0.000 2.336 190 I HA 0.477 4.647 4.170 0.000 0.000 0.292 190 I C -0.392 175.672 176.117 -0.088 0.000 0.991 190 I CA -0.452 60.813 61.300 -0.059 0.000 1.227 190 I CB 1.454 39.419 38.000 -0.059 0.000 1.366 190 I HN 0.387 nan 8.210 nan 0.000 0.466 191 I N 6.446 126.987 120.570 -0.048 0.000 2.466 191 I HA 0.412 4.582 4.170 0.000 0.000 0.289 191 I C -0.720 175.432 176.117 0.059 0.000 1.026 191 I CA -0.622 60.667 61.300 -0.019 0.000 1.078 191 I CB 1.693 39.679 38.000 -0.023 0.000 1.249 191 I HN 0.560 nan 8.210 nan 0.000 0.429 192 N N 3.238 121.993 118.700 0.093 0.000 2.284 192 N HA 0.409 5.149 4.740 0.000 0.000 0.289 192 N C -0.856 174.733 175.510 0.131 0.000 1.179 192 N CA -0.586 52.526 53.050 0.103 0.000 0.774 192 N CB 2.313 40.815 38.487 0.025 0.000 1.548 192 N HN 0.583 nan 8.380 nan 0.000 0.473 193 S N -0.237 115.455 115.700 -0.014 0.000 2.632 193 S HA 0.774 5.244 4.470 0.000 0.000 0.267 193 S C 0.389 174.897 174.600 -0.153 0.000 1.276 193 S CA -0.471 57.489 58.200 -0.401 0.000 0.998 193 S CB 0.958 63.803 63.200 -0.591 0.000 0.953 193 S HN 0.740 nan 8.310 nan 0.000 0.547 194 S N -0.485 115.138 115.700 -0.128 0.000 2.655 194 S HA 0.740 5.210 4.470 0.000 0.000 0.266 194 S C -0.294 174.297 174.600 -0.015 0.000 1.149 194 S CA -0.653 57.546 58.200 -0.001 0.000 0.818 194 S CB 0.430 63.718 63.200 0.147 0.000 1.130 194 S HN 1.486 nan 8.310 nan 0.000 0.476 195 A N 0.997 123.785 122.820 -0.054 0.000 2.261 195 A HA 0.764 5.084 4.320 0.000 0.000 0.275 195 A C -2.380 174.956 177.584 -0.413 0.000 1.246 195 A CA -1.144 50.795 52.037 -0.164 0.000 0.810 195 A CB -1.518 17.394 19.000 -0.145 0.000 1.168 195 A HN 0.676 nan 8.150 nan 0.000 0.506 196 P HA 0.161 nan 4.420 nan 0.000 0.273 196 P C -2.408 174.266 177.300 -1.044 0.000 1.258 196 P CA -0.661 61.840 63.100 -0.998 0.000 0.802 196 P CB -0.578 30.801 31.700 -0.535 0.000 1.040 197 P HA 0.139 nan 4.420 nan 0.000 0.279 197 P C -0.730 176.395 177.300 -0.291 0.000 1.318 197 P CA 0.661 63.298 63.100 -0.771 0.000 0.819 197 P CB -0.539 30.814 31.700 -0.579 0.000 0.927 198 H N 0.058 118.933 119.070 -0.325 0.000 2.827 198 H HA -0.137 4.419 4.556 0.000 0.000 0.330 198 H C -0.209 175.029 175.328 -0.149 0.000 1.236 198 H CA 0.829 56.778 56.048 -0.165 0.000 1.165 198 H CB -1.751 27.928 29.762 -0.138 0.000 1.532 198 H HN 0.261 nan 8.280 nan 0.000 0.434 204 L N 2.182 123.394 121.223 -0.018 0.000 2.276 204 L HA 0.358 4.698 4.340 0.000 0.000 0.286 204 L C 0.342 177.204 176.870 -0.013 0.000 1.061 204 L CA -0.853 53.978 54.840 -0.015 0.000 0.807 204 L CB 0.468 42.519 42.059 -0.014 0.000 1.177 204 L HN 0.108 nan 8.230 nan 0.000 0.429 205 K N 3.903 124.297 120.400 -0.009 0.000 2.185 205 K HA 0.267 4.587 4.320 0.000 0.000 0.271 205 K C -1.623 174.970 176.600 -0.011 0.000 1.013 205 K CA -2.215 54.068 56.287 -0.006 0.000 0.943 205 K CB 0.819 33.321 32.500 0.004 0.000 0.998 205 K HN 0.149 nan 8.250 nan 0.000 0.468 206 P HA -0.222 nan 4.420 nan 0.000 0.217 206 P C 0.824 178.115 177.300 -0.015 0.000 1.158 206 P CA 1.548 64.635 63.100 -0.021 0.000 0.887 206 P CB 0.352 32.032 31.700 -0.032 0.000 0.792 207 E N -0.184 120.009 120.200 -0.011 0.000 2.085 207 E HA -0.228 4.122 4.350 0.000 0.000 0.194 207 E C 2.015 178.613 176.600 -0.004 0.000 0.994 207 E CA 1.346 57.743 56.400 -0.006 0.000 0.801 207 E CB -0.852 28.848 29.700 0.000 0.000 0.743 207 E HN 0.515 nan 8.360 nan 0.000 0.453 208 Q N 0.429 120.226 119.800 -0.004 0.000 2.124 208 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 208 Q C 2.439 178.436 176.000 -0.007 0.000 0.977 208 Q CA 1.339 57.139 55.803 -0.004 0.000 0.850 208 Q CB -0.142 28.593 28.738 -0.004 0.000 0.901 208 Q HN 0.101 nan 8.270 nan 0.000 0.429 209 V N 1.230 121.138 119.914 -0.010 0.000 2.270 209 V HA -0.247 3.873 4.120 0.000 0.000 0.245 209 V C 2.162 178.249 176.094 -0.011 0.000 1.043 209 V CA 2.062 64.355 62.300 -0.012 0.000 1.014 209 V CB -0.543 31.270 31.823 -0.015 0.000 0.645 209 V HN 0.403 nan 8.190 nan 0.000 0.447 210 E N -0.472 119.722 120.200 -0.010 0.000 2.265 210 E HA -0.251 4.099 4.350 0.000 0.000 0.196 210 E C 2.173 178.769 176.600 -0.005 0.000 0.996 210 E CA 1.119 57.515 56.400 -0.008 0.000 0.832 210 E CB 0.046 29.742 29.700 -0.006 0.000 0.756 210 E HN 0.691 nan 8.360 nan 0.000 0.491 211 Q N -0.144 119.653 119.800 -0.004 0.000 2.061 211 Q HA -0.101 4.239 4.340 0.000 0.000 0.195 211 Q C 2.312 178.310 176.000 -0.003 0.000 0.967 211 Q CA 0.936 56.738 55.803 -0.002 0.000 0.829 211 Q CB -0.132 28.606 28.738 -0.001 0.000 0.900 211 Q HN 0.260 nan 8.270 nan 0.000 0.450 212 L N 1.761 122.981 121.223 -0.005 0.000 2.043 212 L HA -0.230 4.110 4.340 0.000 0.000 0.212 212 L C 2.227 179.092 176.870 -0.008 0.000 1.075 212 L CA 1.910 56.746 54.840 -0.006 0.000 0.752 212 L CB -0.442 41.611 42.059 -0.009 0.000 0.891 212 L HN 0.068 nan 8.230 nan 0.000 0.432 213 K N -0.885 119.508 120.400 -0.011 0.000 2.032 213 K HA -0.225 4.095 4.320 0.000 0.000 0.209 213 K C 2.170 178.764 176.600 -0.010 0.000 1.048 213 K CA 1.929 58.207 56.287 -0.016 0.000 0.927 213 K CB -0.377 32.113 32.500 -0.017 0.000 0.712 213 K HN 0.346 nan 8.250 nan 0.000 0.441 214 L N 1.634 122.855 121.223 -0.004 0.000 2.017 214 L HA -0.178 4.162 4.340 0.000 0.000 0.208 214 L C 2.090 178.964 176.870 0.007 0.000 1.073 214 L CA 1.464 56.305 54.840 0.002 0.000 0.745 214 L CB -0.514 41.547 42.059 0.003 0.000 0.894 214 L HN 0.181 nan 8.230 nan 0.000 0.432 215 I N -0.636 119.936 120.570 0.004 0.000 2.163 215 I HA -0.325 3.845 4.170 0.000 0.000 0.243 215 I C 2.630 178.755 176.117 0.013 0.000 1.085 215 I CA 1.657 62.962 61.300 0.007 0.000 1.347 215 I CB -1.185 36.817 38.000 0.004 0.000 1.044 215 I HN 0.354 nan 8.210 nan 0.000 0.408 216 M N 0.651 120.256 119.600 0.008 0.000 2.106 216 M HA -0.248 4.232 4.480 0.000 0.000 0.259 216 M C 2.482 178.804 176.300 0.037 0.000 1.068 216 M CA 2.430 57.737 55.300 0.013 0.000 1.100 216 M CB -0.470 32.124 32.600 -0.011 0.000 1.351 216 M HN 0.401 nan 8.290 nan 0.000 0.404 217 S N 0.304 116.022 115.700 0.029 0.000 2.382 217 S HA -0.149 4.321 4.470 0.000 0.000 0.228 217 S C 1.665 176.317 174.600 0.085 0.000 1.027 217 S CA 1.110 59.345 58.200 0.060 0.000 0.991 217 S CB -0.536 62.685 63.200 0.034 0.000 0.823 217 S HN 0.481 nan 8.310 nan 0.000 0.469 218 K N 1.021 121.451 120.400 0.050 0.000 2.442 218 K HA 0.074 4.394 4.320 0.000 0.000 0.198 218 K C 1.439 178.062 176.600 0.039 0.000 1.042 218 K CA 0.741 57.051 56.287 0.038 0.000 0.958 218 K CB -0.073 32.440 32.500 0.021 0.000 0.766 218 K HN 0.434 nan 8.250 nan 0.000 0.474 219 R N -0.218 120.317 120.500 0.058 0.000 2.586 219 R HA 0.096 4.436 4.340 0.000 0.000 0.336 219 R C -0.717 175.642 176.300 0.097 0.000 1.060 219 R CA -0.296 55.834 56.100 0.049 0.000 1.079 219 R CB 0.298 30.617 30.300 0.031 0.000 1.317 219 R HN 0.038 nan 8.270 nan 0.000 0.568 220 Y N 1.541 121.829 120.300 -0.019 0.000 2.331 220 Y HA 0.248 4.798 4.550 0.000 0.000 0.338 220 Y C -0.772 175.118 175.900 -0.017 0.000 0.992 220 Y CA -2.164 55.925 58.100 -0.019 0.000 1.121 220 Y CB 1.180 39.631 38.460 -0.015 0.000 1.184 220 Y HN -0.061 nan 8.280 nan 0.000 0.469 221 D N 4.259 124.290 120.400 -0.614 0.000 2.456 221 D HA 0.238 4.878 4.640 0.000 0.000 0.219 221 D C 1.213 177.007 176.300 -0.845 0.000 1.126 221 D CA 0.271 53.949 54.000 -0.536 0.000 0.890 221 D CB 0.921 41.550 40.800 -0.286 0.000 1.025 221 D HN 0.859 nan 8.370 nan 0.000 0.511 222 G N 2.562 110.937 108.800 -0.708 0.000 2.469 222 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 222 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 222 G C 1.578 176.346 174.900 -0.219 0.000 1.136 222 G CA 1.219 46.057 45.100 -0.437 0.000 0.759 222 G HN 0.576 nan 8.290 nan 0.000 0.562 223 S N 0.274 115.870 115.700 -0.175 0.000 2.365 223 S HA -0.198 4.272 4.470 0.000 0.000 0.225 223 S C 2.025 176.572 174.600 -0.089 0.000 1.039 223 S CA 1.829 59.969 58.200 -0.100 0.000 1.033 223 S CB -0.332 62.817 63.200 -0.085 0.000 0.887 223 S HN 0.554 nan 8.310 nan 0.000 0.447 224 Q N 0.101 119.825 119.800 -0.126 0.000 2.194 224 Q HA 0.323 4.663 4.340 0.000 0.000 0.214 224 Q C -0.749 175.207 176.000 -0.074 0.000 0.838 224 Q CA -0.219 55.534 55.803 -0.082 0.000 0.972 224 Q CB 0.327 29.021 28.738 -0.073 0.000 1.131 224 Q HN 0.576 nan 8.270 nan 0.000 0.498 225 Q N -0.167 119.552 119.800 -0.136 0.000 2.454 225 Q HA -0.148 4.192 4.340 0.000 0.000 0.341 225 Q C -1.339 174.701 176.000 0.066 0.000 1.437 225 Q CA 0.356 56.169 55.803 0.018 0.000 0.935 225 Q CB -1.539 27.291 28.738 0.152 0.000 1.164 225 Q HN 0.099 nan 8.270 nan 0.000 0.373 226 V N 1.150 121.006 119.914 -0.096 0.000 2.407 226 V HA 0.502 4.623 4.120 0.000 0.000 0.291 226 V C -0.447 175.698 176.094 0.085 0.000 1.018 226 V CA -0.847 61.454 62.300 0.001 0.000 0.842 226 V CB 1.592 33.377 31.823 -0.063 0.000 0.996 226 V HN 0.363 nan 8.190 nan 0.000 0.426 227 L N 4.153 125.480 121.223 0.174 0.000 2.265 227 L HA 0.584 4.924 4.340 0.000 0.000 0.289 227 L C -0.282 176.620 176.870 0.053 0.000 1.033 227 L CA 0.178 55.124 54.840 0.177 0.000 0.814 227 L CB 1.129 43.275 42.059 0.145 0.000 1.203 227 L HN 0.758 nan 8.230 nan 0.000 0.423 228 D N 4.614 125.033 120.400 0.031 0.000 2.467 228 D HA 0.265 4.905 4.640 0.000 0.000 0.220 228 D C -0.155 176.139 176.300 -0.010 0.000 1.103 228 D CA -0.063 53.929 54.000 -0.013 0.000 0.886 228 D CB 0.427 41.209 40.800 -0.029 0.000 1.025 228 D HN 0.615 nan 8.370 nan 0.000 0.514 229 L N 3.539 124.753 121.223 -0.016 0.000 3.073 229 L HA 0.272 4.612 4.340 0.000 0.000 0.242 229 L C 0.323 177.179 176.870 -0.022 0.000 1.317 229 L CA -0.524 54.308 54.840 -0.013 0.000 1.081 229 L CB -0.168 41.886 42.059 -0.008 0.000 1.456 229 L HN 0.113 nan 8.230 nan 0.000 0.525 230 K N 1.276 121.656 120.400 -0.033 0.000 2.383 230 K HA 0.204 4.524 4.320 0.000 0.000 0.286 230 K C 1.146 177.731 176.600 -0.026 0.000 1.051 230 K CA 0.155 56.418 56.287 -0.040 0.000 0.974 230 K CB 0.716 33.179 32.500 -0.061 0.000 0.968 230 K HN 0.411 nan 8.250 nan 0.000 0.475 231 G N 3.589 112.378 108.800 -0.019 0.000 2.361 231 G HA2 -0.305 3.655 3.960 0.000 0.000 0.294 231 G HA3 -0.305 3.655 3.960 0.000 0.000 0.294 231 G C 0.956 175.852 174.900 -0.006 0.000 1.004 231 G CA 0.515 45.609 45.100 -0.009 0.000 0.870 231 G HN 0.612 nan 8.290 nan 0.000 0.510 232 L N -0.158 121.062 121.223 -0.005 0.000 2.054 232 L HA -0.208 4.132 4.340 0.000 0.000 0.220 232 L C 2.866 179.736 176.870 0.000 0.000 1.081 232 L CA 3.179 58.017 54.840 -0.003 0.000 0.780 232 L CB -0.478 41.580 42.059 -0.002 0.000 0.893 232 L HN 0.525 nan 8.230 nan 0.000 0.438 233 R N -0.743 119.759 120.500 0.004 0.000 2.154 233 R HA -0.138 4.202 4.340 0.000 0.000 0.248 233 R C 1.157 177.459 176.300 0.003 0.000 1.155 233 R CA 1.416 57.519 56.100 0.005 0.000 0.979 233 R CB -0.327 29.979 30.300 0.009 0.000 0.869 233 R HN 0.632 nan 8.270 nan 0.000 0.452 234 S N 0.442 116.143 115.700 0.001 0.000 3.266 234 S HA 0.100 4.570 4.470 0.000 0.000 0.209 234 S C -0.625 173.974 174.600 -0.002 0.000 1.409 234 S CA -0.837 57.363 58.200 0.000 0.000 1.179 234 S CB 0.387 63.587 63.200 -0.001 0.000 1.218 234 S HN 0.039 nan 8.310 nan 0.000 0.514 235 D N 2.369 122.768 120.400 -0.001 0.000 2.210 235 D HA 0.468 5.108 4.640 0.000 0.000 0.249 235 D C -2.528 173.771 176.300 -0.001 0.000 1.078 235 D CA -1.872 52.127 54.000 -0.002 0.000 0.875 235 D CB 1.450 42.250 40.800 -0.001 0.000 1.175 235 D HN 0.137 nan 8.370 nan 0.000 0.440 236 P HA 0.249 nan 4.420 nan 0.000 0.274 236 P C -0.245 177.055 177.300 -0.000 0.000 1.246 236 P CA 0.025 63.124 63.100 -0.001 0.000 0.795 236 P CB 0.630 32.329 31.700 -0.002 0.000 1.006 237 D N -1.474 118.926 120.400 0.001 0.000 2.154 237 D HA -0.173 4.467 4.640 0.000 0.000 0.165 237 D C 0.168 176.470 176.300 0.002 0.000 1.405 237 D CA 1.236 55.236 54.000 0.002 0.000 1.308 237 D CB -1.139 39.662 40.800 0.002 0.000 1.265 237 D HN 0.307 nan 8.370 nan 0.000 0.498 238 L N 0.786 122.010 121.223 0.002 0.000 3.025 238 L HA 0.378 4.718 4.340 0.000 0.000 0.307 238 L C -0.870 176.001 176.870 0.003 0.000 1.303 238 L CA -0.246 54.595 54.840 0.003 0.000 0.817 238 L CB 1.361 43.421 42.059 0.003 0.000 1.227 238 L HN -0.125 nan 8.230 nan 0.000 0.571 239 V N 2.849 122.764 119.914 0.002 0.000 2.287 239 V HA 0.455 4.575 4.120 0.000 0.000 0.246 239 V C 1.408 177.504 176.094 0.003 0.000 1.165 239 V CA 0.607 62.909 62.300 0.002 0.000 1.088 239 V CB -0.202 31.622 31.823 0.002 0.000 1.242 239 V HN 0.782 nan 8.190 nan 0.000 0.497 240 A N 3.956 126.779 122.820 0.004 0.000 3.250 240 A HA -0.268 4.052 4.320 0.000 0.000 0.256 240 A C 1.544 179.132 177.584 0.006 0.000 1.231 240 A CA 1.062 53.102 52.037 0.005 0.000 1.193 240 A CB -1.842 17.161 19.000 0.005 0.000 1.149 240 A HN 0.844 nan 8.150 nan 0.000 0.930 241 Q N 0.294 120.098 119.800 0.006 0.000 2.468 241 Q HA -0.188 4.152 4.340 0.000 0.000 0.216 241 Q C 1.111 177.116 176.000 0.008 0.000 0.991 241 Q CA 3.271 59.078 55.803 0.007 0.000 0.900 241 Q CB -0.519 28.223 28.738 0.006 0.000 0.930 241 Q HN 1.971 nan 8.270 nan 0.000 0.473 242 N N -4.898 113.807 118.700 0.007 0.000 2.993 242 N HA -0.195 4.545 4.740 0.000 0.000 0.207 242 N C -1.116 174.398 175.510 0.007 0.000 0.916 242 N CA 1.097 54.152 53.050 0.008 0.000 1.033 242 N CB -2.193 36.300 38.487 0.010 0.000 1.028 242 N HN 0.167 nan 8.380 nan 0.000 0.565 243 I N 1.575 122.149 120.570 0.006 0.000 2.291 243 I HA 0.263 4.433 4.170 0.000 0.000 0.292 243 I C -0.018 176.102 176.117 0.004 0.000 1.064 243 I CA -0.330 60.972 61.300 0.004 0.000 1.269 243 I CB 0.803 38.805 38.000 0.004 0.000 1.418 243 I HN 0.131 nan 8.210 nan 0.000 0.485 244 D N 6.454 126.857 120.400 0.004 0.000 2.428 244 D HA 0.136 4.776 4.640 0.000 0.000 0.221 244 D C -0.264 176.039 176.300 0.005 0.000 1.123 244 D CA -0.361 53.642 54.000 0.005 0.000 0.869 244 D CB 1.222 42.026 40.800 0.006 0.000 1.032 244 D HN 0.121 nan 8.370 nan 0.000 0.506 245 V N 4.541 124.458 119.914 0.004 0.000 2.500 245 V HA -0.086 4.034 4.120 0.000 0.000 0.267 245 V C 0.627 176.725 176.094 0.008 0.000 0.977 245 V CA 0.201 62.503 62.300 0.004 0.000 1.151 245 V CB -0.009 31.816 31.823 0.002 0.000 1.013 245 V HN 0.228 nan 8.190 nan 0.000 0.467 246 V N 7.456 127.376 119.914 0.010 0.000 2.270 246 V HA 0.202 4.322 4.120 0.000 0.000 0.263 246 V C 1.125 177.230 176.094 0.017 0.000 1.066 246 V CA -0.213 62.098 62.300 0.018 0.000 0.857 246 V CB 1.035 32.872 31.823 0.023 0.000 1.099 246 V HN 0.760 nan 8.190 nan 0.000 0.476 247 L N 3.385 124.617 121.223 0.015 0.000 2.275 247 L HA -0.130 4.210 4.340 0.000 0.000 0.215 247 L C 1.946 178.819 176.870 0.005 0.000 1.119 247 L CA 1.491 56.335 54.840 0.006 0.000 0.790 247 L CB -0.279 41.782 42.059 0.003 0.000 0.919 247 L HN 0.818 nan 8.230 nan 0.000 0.443 248 N N -0.457 118.264 118.700 0.034 0.000 2.515 248 N HA -0.068 4.672 4.740 0.000 0.000 0.191 248 N C 0.772 176.303 175.510 0.035 0.000 1.182 248 N CA -0.115 52.959 53.050 0.041 0.000 0.879 248 N CB 0.027 38.622 38.487 0.180 0.000 0.984 248 N HN 0.070 nan 8.380 nan 0.000 0.453 249 R N 1.380 121.896 120.500 0.025 0.000 2.265 249 R HA 0.272 4.612 4.340 0.000 0.000 0.319 249 R C 1.135 177.428 176.300 -0.011 0.000 1.006 249 R CA -0.821 55.292 56.100 0.021 0.000 0.880 249 R CB 0.642 30.957 30.300 0.024 0.000 1.077 249 R HN 0.086 nan 8.270 nan 0.000 0.454 250 R N 2.019 122.507 120.500 -0.019 0.000 2.136 250 R HA -0.232 4.108 4.340 0.000 0.000 0.242 250 R C 1.395 177.681 176.300 -0.023 0.000 1.131 250 R CA 2.722 58.803 56.100 -0.031 0.000 0.937 250 R CB -0.388 29.897 30.300 -0.026 0.000 0.863 250 R HN 0.845 nan 8.270 nan 0.000 0.435 251 S N -0.409 115.281 115.700 -0.017 0.000 2.400 251 S HA -0.227 4.243 4.470 0.000 0.000 0.232 251 S C 2.390 176.981 174.600 -0.016 0.000 1.025 251 S CA 1.267 59.456 58.200 -0.017 0.000 0.993 251 S CB -1.028 62.162 63.200 -0.016 0.000 0.808 251 S HN 0.626 nan 8.310 nan 0.000 0.478 252 C N 0.938 120.230 119.300 -0.014 0.000 2.500 252 C HA 0.205 4.665 4.460 0.000 0.000 0.279 252 C C 2.629 177.610 174.990 -0.016 0.000 1.288 252 C CA 1.057 60.068 59.018 -0.012 0.000 1.710 252 C CB -1.038 26.698 27.740 -0.006 0.000 2.052 252 C HN 0.651 nan 8.230 nan 0.000 0.488 253 M N 1.998 121.587 119.600 -0.019 0.000 2.213 253 M HA 0.065 4.545 4.480 0.000 0.000 0.263 253 M C 2.065 178.352 176.300 -0.022 0.000 1.062 253 M CA 2.042 57.329 55.300 -0.023 0.000 1.105 253 M CB -0.819 31.762 32.600 -0.032 0.000 1.385 253 M HN 0.431 nan 8.290 nan 0.000 0.417 254 A N -0.050 122.757 122.820 -0.022 0.000 1.851 254 A HA -0.017 4.303 4.320 0.000 0.000 0.216 254 A C 2.425 179.997 177.584 -0.020 0.000 1.195 254 A CA 2.430 54.454 52.037 -0.021 0.000 0.622 254 A CB -1.609 17.378 19.000 -0.020 0.000 0.831 254 A HN 0.642 nan 8.150 nan 0.000 0.444 255 A N -1.099 121.710 122.820 -0.020 0.000 1.908 255 A HA -0.136 4.184 4.320 0.000 0.000 0.218 255 A C 2.323 179.894 177.584 -0.022 0.000 1.181 255 A CA 2.548 54.573 52.037 -0.020 0.000 0.627 255 A CB -1.470 17.520 19.000 -0.018 0.000 0.818 255 A HN 0.476 nan 8.150 nan 0.000 0.445 256 T N 0.575 115.116 114.554 -0.021 0.000 2.622 256 T HA -0.148 4.202 4.350 0.000 0.000 0.266 256 T C 1.830 176.513 174.700 -0.028 0.000 1.047 256 T CA 1.619 63.704 62.100 -0.024 0.000 1.159 256 T CB -0.481 68.375 68.868 -0.020 0.000 0.863 256 T HN 0.372 nan 8.240 nan 0.000 0.422 257 L N 0.337 121.545 121.223 -0.025 0.000 2.079 257 L HA -0.116 4.224 4.340 0.000 0.000 0.210 257 L C 2.857 179.710 176.870 -0.028 0.000 1.081 257 L CA 1.167 55.992 54.840 -0.025 0.000 0.752 257 L CB -0.404 41.643 42.059 -0.020 0.000 0.896 257 L HN 0.107 nan 8.230 nan 0.000 0.433 258 R N 0.734 121.218 120.500 -0.027 0.000 2.081 258 R HA -0.128 4.212 4.340 0.000 0.000 0.235 258 R C 2.072 178.351 176.300 -0.034 0.000 1.131 258 R CA 1.587 57.671 56.100 -0.027 0.000 0.960 258 R CB -0.447 29.839 30.300 -0.024 0.000 0.856 258 R HN 0.290 nan 8.270 nan 0.000 0.436 259 I N -0.260 120.287 120.570 -0.038 0.000 2.315 259 I HA -0.240 3.930 4.170 0.000 0.000 0.248 259 I C 2.023 178.100 176.117 -0.068 0.000 1.117 259 I CA 1.111 62.381 61.300 -0.049 0.000 1.404 259 I CB -0.228 37.744 38.000 -0.048 0.000 1.071 259 I HN 0.153 nan 8.210 nan 0.000 0.419 260 I N 0.779 121.309 120.570 -0.067 0.000 2.179 260 I HA -0.316 3.854 4.170 0.000 0.000 0.242 260 I C 2.655 178.728 176.117 -0.073 0.000 1.088 260 I CA 1.639 62.889 61.300 -0.084 0.000 1.357 260 I CB -0.410 37.553 38.000 -0.062 0.000 1.051 260 I HN 0.315 nan 8.210 nan 0.000 0.409 261 E N 1.263 121.433 120.200 -0.050 0.000 2.118 261 E HA -0.257 4.093 4.350 0.000 0.000 0.195 261 E C 1.944 178.519 176.600 -0.042 0.000 0.992 261 E CA 1.522 57.898 56.400 -0.039 0.000 0.804 261 E CB 0.076 29.759 29.700 -0.028 0.000 0.741 261 E HN 0.533 nan 8.360 nan 0.000 0.458 262 E N -0.101 120.072 120.200 -0.045 0.000 2.033 262 E HA -0.073 4.277 4.350 0.000 0.000 0.189 262 E C 1.888 178.456 176.600 -0.054 0.000 0.979 262 E CA 0.994 57.369 56.400 -0.042 0.000 0.802 262 E CB 0.029 29.707 29.700 -0.037 0.000 0.763 262 E HN 0.302 nan 8.360 nan 0.000 0.449 263 N N 0.257 118.911 118.700 -0.077 0.000 2.388 263 N HA 0.085 4.825 4.740 0.000 0.000 0.176 263 N C 0.560 175.976 175.510 -0.157 0.000 1.062 263 N CA 0.642 53.630 53.050 -0.103 0.000 0.895 263 N CB 1.036 39.456 38.487 -0.112 0.000 1.018 263 N HN 0.136 nan 8.380 nan 0.000 0.456 264 I N 0.775 121.241 120.570 -0.173 0.000 2.953 264 I HA 0.236 4.406 4.170 0.000 0.000 0.325 264 I C -2.105 173.947 176.117 -0.108 0.000 1.421 264 I CA -1.368 59.802 61.300 -0.218 0.000 0.845 264 I CB 1.781 39.542 38.000 -0.398 0.000 2.186 264 I HN -0.300 nan 8.210 nan 0.000 0.604 265 P HA -0.164 nan 4.420 nan 0.000 0.216 265 P C 0.966 178.259 177.300 -0.012 0.000 1.150 265 P CA 1.357 64.439 63.100 -0.031 0.000 0.837 265 P CB 0.210 31.897 31.700 -0.021 0.000 0.786 266 E N -0.533 119.667 120.200 -0.000 0.000 2.359 266 E HA 0.058 4.408 4.350 0.000 0.000 0.187 266 E C 0.392 177.025 176.600 0.055 0.000 1.081 266 E CA -0.390 56.027 56.400 0.028 0.000 0.929 266 E CB -0.678 29.046 29.700 0.041 0.000 1.086 266 E HN 0.204 nan 8.360 nan 0.000 0.462 267 L N 0.715 121.961 121.223 0.039 0.000 2.490 267 L HA -0.046 4.294 4.340 0.000 0.000 0.274 267 L C 0.789 177.697 176.870 0.063 0.000 1.201 267 L CA 0.577 55.462 54.840 0.076 0.000 0.869 267 L CB 0.392 42.468 42.059 0.029 0.000 1.123 267 L HN 0.063 nan 8.230 nan 0.000 0.484 268 L N 2.429 123.698 121.223 0.077 0.000 2.547 268 L HA 0.286 4.626 4.340 0.000 0.000 0.218 268 L C 0.594 177.484 176.870 0.034 0.000 1.048 268 L CA 0.229 55.096 54.840 0.045 0.000 0.859 268 L CB 0.257 42.339 42.059 0.038 0.000 1.128 268 L HN 0.700 nan 8.230 nan 0.000 0.483 269 S N 0.230 115.954 115.700 0.041 0.000 2.557 269 S HA 0.624 5.094 4.470 0.000 0.000 0.291 269 S C -1.394 173.220 174.600 0.023 0.000 1.116 269 S CA -0.459 57.754 58.200 0.021 0.000 0.992 269 S CB 1.605 64.810 63.200 0.007 0.000 1.028 269 S HN 0.037 nan 8.310 nan 0.000 0.484 270 L N 5.199 126.424 121.223 0.003 0.000 2.381 270 L HA 0.611 4.951 4.340 0.000 0.000 0.274 270 L C -0.692 176.158 176.870 -0.034 0.000 0.988 270 L CA -0.217 54.622 54.840 -0.003 0.000 0.824 270 L CB 1.685 43.745 42.059 0.000 0.000 1.263 270 L HN 0.793 nan 8.230 nan 0.000 0.410 271 N N 4.952 123.623 118.700 -0.047 0.000 2.444 271 N HA 0.426 5.166 4.740 0.000 0.000 0.262 271 N C -0.502 174.974 175.510 -0.057 0.000 0.974 271 N CA -0.443 52.557 53.050 -0.085 0.000 0.933 271 N CB 0.836 39.251 38.487 -0.121 0.000 1.137 271 N HN 0.780 nan 8.380 nan 0.000 0.498 272 L N 2.720 123.914 121.223 -0.047 0.000 3.202 272 L HA 0.199 4.539 4.340 0.000 0.000 0.278 272 L C 0.347 177.205 176.870 -0.019 0.000 1.268 272 L CA -0.321 54.504 54.840 -0.025 0.000 1.034 272 L CB 0.289 42.343 42.059 -0.010 0.000 1.407 272 L HN 0.501 nan 8.230 nan 0.000 0.581 273 S N -0.520 115.155 115.700 -0.042 0.000 2.579 273 S HA 0.158 4.628 4.470 0.000 0.000 0.275 273 S C 0.578 175.169 174.600 -0.015 0.000 1.345 273 S CA -0.490 57.693 58.200 -0.029 0.000 1.031 273 S CB 0.490 63.649 63.200 -0.069 0.000 0.892 273 S HN 0.478 nan 8.310 nan 0.000 0.529 274 N N 1.942 120.645 118.700 0.006 0.000 2.648 274 N HA -0.140 4.600 4.740 0.000 0.000 0.265 274 N C -0.868 174.651 175.510 0.015 0.000 1.100 274 N CA 0.485 53.542 53.050 0.011 0.000 0.715 274 N CB -1.570 36.916 38.487 -0.001 0.000 0.881 274 N HN 0.783 nan 8.380 nan 0.000 0.548 275 N N 0.131 118.848 118.700 0.029 0.000 2.142 275 N HA 0.079 4.819 4.740 0.000 0.000 0.233 275 N C -0.069 175.476 175.510 0.058 0.000 1.335 275 N CA -0.291 52.779 53.050 0.033 0.000 0.837 275 N CB 0.611 39.112 38.487 0.023 0.000 1.238 275 N HN 0.315 nan 8.380 nan 0.000 0.501 276 R N 0.546 121.087 120.500 0.069 0.000 3.758 276 R HA -0.158 4.182 4.340 0.000 0.000 0.299 276 R C -0.316 176.091 176.300 0.178 0.000 1.182 276 R CA 0.546 56.707 56.100 0.103 0.000 0.809 276 R CB -2.189 28.164 30.300 0.088 0.000 1.249 276 R HN 0.274 nan 8.270 nan 0.000 0.497 277 L N 1.135 122.436 121.223 0.129 0.000 2.490 277 L HA -0.011 4.329 4.340 0.000 0.000 0.274 277 L C 1.499 178.474 176.870 0.174 0.000 1.201 277 L CA 0.533 55.436 54.840 0.105 0.000 0.869 277 L CB 0.004 42.083 42.059 0.033 0.000 1.123 277 L HN 0.255 nan 8.230 nan 0.000 0.484 278 Y N 1.085 121.401 120.300 0.027 0.000 2.459 278 Y HA 0.277 4.827 4.550 -0.000 0.000 0.271 278 Y C 0.430 176.348 175.900 0.030 0.000 1.063 278 Y CA -0.949 57.169 58.100 0.030 0.000 1.216 278 Y CB 0.358 38.832 38.460 0.023 0.000 1.335 278 Y HN 0.500 nan 8.280 nan 0.000 0.550 279 R N 1.720 121.882 120.500 -0.563 0.000 2.472 279 R HA 0.426 4.766 4.340 0.000 0.000 0.294 279 R C -0.631 175.543 176.300 -0.210 0.000 1.243 279 R CA -0.538 55.363 56.100 -0.331 0.000 1.023 279 R CB 0.623 30.674 30.300 -0.414 0.000 1.157 279 R HN 0.362 nan 8.270 nan 0.000 0.530 280 L N 1.178 122.348 121.223 -0.089 0.000 2.450 280 L HA -0.136 4.204 4.340 0.000 0.000 0.224 280 L C 1.666 178.512 176.870 -0.040 0.000 1.149 280 L CA 0.838 55.651 54.840 -0.045 0.000 0.816 280 L CB -0.312 41.754 42.059 0.012 0.000 0.932 280 L HN 0.745 nan 8.230 nan 0.000 0.449 281 D N 0.808 121.177 120.400 -0.051 0.000 2.182 281 D HA -0.224 4.416 4.640 0.000 0.000 0.201 281 D C 1.506 177.781 176.300 -0.042 0.000 0.986 281 D CA 1.228 55.206 54.000 -0.036 0.000 0.847 281 D CB 0.109 40.888 40.800 -0.036 0.000 0.942 281 D HN 0.281 nan 8.370 nan 0.000 0.467 282 D N -0.144 120.215 120.400 -0.069 0.000 2.221 282 D HA -0.153 4.487 4.640 0.000 0.000 0.204 282 D C 1.657 177.933 176.300 -0.041 0.000 0.982 282 D CA 0.901 54.864 54.000 -0.062 0.000 0.857 282 D CB -0.321 40.425 40.800 -0.091 0.000 0.934 282 D HN 0.540 nan 8.370 nan 0.000 0.475 283 M N -1.008 118.573 119.600 -0.033 0.000 2.771 283 M HA 0.284 4.764 4.480 0.000 0.000 0.341 283 M C 0.897 177.196 176.300 -0.001 0.000 1.226 283 M CA -0.285 55.005 55.300 -0.016 0.000 0.955 283 M CB 0.958 33.550 32.600 -0.013 0.000 1.318 283 M HN -0.206 nan 8.290 nan 0.000 0.514 284 S N -0.484 115.215 115.700 -0.003 0.000 2.562 284 S HA -0.016 4.454 4.470 0.000 0.000 0.221 284 S C 1.520 176.125 174.600 0.008 0.000 0.975 284 S CA 0.612 58.817 58.200 0.008 0.000 0.918 284 S CB -0.449 62.753 63.200 0.003 0.000 0.772 284 S HN 0.687 nan 8.310 nan 0.000 0.531 285 S N 0.526 116.227 115.700 0.002 0.000 2.575 285 S HA 0.302 4.772 4.470 0.000 0.000 0.215 285 S C 1.326 175.928 174.600 0.004 0.000 0.966 285 S CA -0.238 57.963 58.200 0.001 0.000 0.911 285 S CB -0.660 62.537 63.200 -0.005 0.000 0.780 285 S HN 0.561 nan 8.310 nan 0.000 0.514 286 I N 1.402 121.977 120.570 0.008 0.000 2.614 286 I HA -0.108 4.062 4.170 0.000 0.000 0.258 286 I C 1.802 177.929 176.117 0.017 0.000 1.189 286 I CA 0.750 62.055 61.300 0.009 0.000 1.462 286 I CB -0.048 37.959 38.000 0.012 0.000 1.092 286 I HN 0.179 nan 8.210 nan 0.000 0.442 287 V N 1.822 121.751 119.914 0.025 0.000 2.392 287 V HA -0.300 3.820 4.120 0.000 0.000 0.249 287 V C 2.340 178.446 176.094 0.021 0.000 1.059 287 V CA 2.302 64.621 62.300 0.032 0.000 1.051 287 V CB -0.812 31.033 31.823 0.036 0.000 0.658 287 V HN 0.636 nan 8.190 nan 0.000 0.455 288 Q N -0.765 119.043 119.800 0.013 0.000 2.396 288 Q HA 0.039 4.379 4.340 0.000 0.000 0.209 288 Q C 1.791 177.792 176.000 0.002 0.000 0.906 288 Q CA 0.347 56.155 55.803 0.007 0.000 0.927 288 Q CB 0.040 28.781 28.738 0.004 0.000 1.069 288 Q HN 0.540 nan 8.270 nan 0.000 0.523 289 K N 1.186 121.587 120.400 0.000 0.000 2.166 289 K HA 0.177 4.497 4.320 0.000 0.000 0.201 289 K C 0.654 177.249 176.600 -0.008 0.000 1.052 289 K CA 0.840 57.123 56.287 -0.007 0.000 0.969 289 K CB 0.490 32.983 32.500 -0.011 0.000 0.761 289 K HN 0.079 nan 8.250 nan 0.000 0.459 290 A N 1.919 124.739 122.820 -0.001 0.000 2.923 290 A HA 0.307 4.627 4.320 0.000 0.000 0.343 290 A C -2.266 175.325 177.584 0.011 0.000 1.199 290 A CA -1.331 50.707 52.037 0.001 0.000 0.878 290 A CB 0.406 19.407 19.000 0.002 0.000 1.104 290 A HN -0.054 nan 8.150 nan 0.000 0.483 291 P HA -0.153 nan 4.420 nan 0.000 0.216 291 P C 0.503 177.814 177.300 0.019 0.000 1.150 291 P CA 1.511 64.620 63.100 0.015 0.000 0.837 291 P CB 0.105 31.812 31.700 0.011 0.000 0.786 292 N N -1.544 117.167 118.700 0.018 0.000 2.235 292 N HA 0.106 4.846 4.740 0.000 0.000 0.209 292 N C -0.080 175.442 175.510 0.021 0.000 1.122 292 N CA -0.269 52.793 53.050 0.020 0.000 0.845 292 N CB -0.367 38.132 38.487 0.021 0.000 1.004 292 N HN 0.034 nan 8.380 nan 0.000 0.499 293 L N 1.256 122.490 121.223 0.019 0.000 2.584 293 L HA 0.003 4.343 4.340 0.000 0.000 0.272 293 L C 0.823 177.698 176.870 0.008 0.000 1.195 293 L CA 0.761 55.611 54.840 0.015 0.000 0.920 293 L CB 0.551 42.617 42.059 0.011 0.000 1.173 293 L HN 0.054 nan 8.230 nan 0.000 0.489 294 K N 5.284 125.687 120.400 0.005 0.000 2.424 294 K HA 0.359 4.679 4.320 0.000 0.000 0.198 294 K C -0.039 176.550 176.600 -0.019 0.000 1.190 294 K CA 0.446 56.730 56.287 -0.004 0.000 0.935 294 K CB 0.610 33.114 32.500 0.007 0.000 1.087 294 K HN 0.491 nan 8.250 nan 0.000 0.524 295 I N 2.306 122.874 120.570 -0.002 0.000 2.378 295 I HA 0.275 4.445 4.170 0.000 0.000 0.291 295 I C -1.066 175.054 176.117 0.005 0.000 0.992 295 I CA -1.102 60.208 61.300 0.016 0.000 1.154 295 I CB 1.698 39.724 38.000 0.043 0.000 1.315 295 I HN -0.157 nan 8.210 nan 0.000 0.448 296 L N 6.695 127.924 121.223 0.010 0.000 2.410 296 L HA 0.494 4.834 4.340 0.000 0.000 0.270 296 L C -1.072 175.836 176.870 0.065 0.000 0.983 296 L CA -0.202 54.636 54.840 -0.003 0.000 0.822 296 L CB 1.902 43.923 42.059 -0.063 0.000 1.285 296 L HN 0.552 nan 8.230 nan 0.000 0.409 297 N N 4.139 122.838 118.700 -0.002 0.000 2.479 297 N HA 0.479 5.220 4.740 0.000 0.000 0.261 297 N C -0.386 175.127 175.510 0.005 0.000 0.979 297 N CA -0.342 52.689 53.050 -0.032 0.000 0.930 297 N CB 0.907 39.206 38.487 -0.314 0.000 1.172 297 N HN 0.758 nan 8.380 nan 0.000 0.499 298 L N 2.092 123.367 121.223 0.088 0.000 3.014 298 L HA 0.269 4.609 4.340 0.000 0.000 0.263 298 L C 0.379 177.311 176.870 0.103 0.000 1.207 298 L CA -0.287 54.599 54.840 0.078 0.000 1.017 298 L CB 0.099 42.211 42.059 0.089 0.000 1.360 298 L HN 0.517 nan 8.230 nan 0.000 0.560 299 S N -0.397 115.377 115.700 0.124 0.000 2.576 299 S HA 0.358 4.828 4.470 0.000 0.000 0.272 299 S C 1.284 175.932 174.600 0.081 0.000 1.352 299 S CA 0.253 58.536 58.200 0.139 0.000 1.021 299 S CB 1.078 64.393 63.200 0.192 0.000 0.887 299 S HN 0.476 nan 8.310 nan 0.000 0.542 300 G N 1.583 110.435 108.800 0.087 0.000 2.246 300 G HA2 -0.218 3.742 3.960 0.000 0.000 0.273 300 G HA3 -0.218 3.742 3.960 0.000 0.000 0.273 300 G C 0.003 174.938 174.900 0.058 0.000 1.055 300 G CA 0.174 45.311 45.100 0.061 0.000 0.851 300 G HN 0.764 nan 8.290 nan 0.000 0.500 301 N N -0.709 118.036 118.700 0.074 0.000 3.061 301 N HA 0.415 5.155 4.740 0.000 0.000 0.346 301 N C 0.152 175.715 175.510 0.088 0.000 1.392 301 N CA -0.541 52.556 53.050 0.079 0.000 0.762 301 N CB 0.781 39.318 38.487 0.084 0.000 1.367 301 N HN 0.245 nan 8.380 nan 0.000 0.607 302 E N 0.932 121.199 120.200 0.112 0.000 2.939 302 E HA 0.259 4.609 4.350 0.000 0.000 0.215 302 E C -0.660 176.027 176.600 0.145 0.000 1.025 302 E CA -0.176 56.294 56.400 0.116 0.000 1.259 302 E CB -0.204 29.566 29.700 0.117 0.000 1.228 302 E HN 0.335 nan 8.360 nan 0.000 0.443 303 L N 1.265 122.565 121.223 0.130 0.000 2.380 303 L HA 0.229 4.569 4.340 0.000 0.000 0.273 303 L C 1.381 178.320 176.870 0.115 0.000 1.138 303 L CA -0.021 54.898 54.840 0.131 0.000 0.832 303 L CB 1.022 43.157 42.059 0.127 0.000 1.124 303 L HN 0.109 nan 8.230 nan 0.000 0.454 304 K N 0.742 121.206 120.400 0.106 0.000 2.306 304 K HA 0.091 4.411 4.320 0.000 0.000 0.200 304 K C 0.700 177.340 176.600 0.066 0.000 1.083 304 K CA 0.188 56.521 56.287 0.077 0.000 0.959 304 K CB 0.918 33.457 32.500 0.065 0.000 0.994 304 K HN 0.630 nan 8.250 nan 0.000 0.492 305 S N 0.680 116.425 115.700 0.075 0.000 2.704 305 S HA 0.086 4.556 4.470 0.000 0.000 0.305 305 S C 0.832 175.493 174.600 0.102 0.000 1.107 305 S CA -0.584 57.654 58.200 0.063 0.000 0.993 305 S CB 1.469 64.696 63.200 0.045 0.000 1.110 305 S HN 0.210 nan 8.310 nan 0.000 0.534 306 E N 2.349 122.612 120.200 0.104 0.000 2.230 306 E HA -0.031 4.319 4.350 0.000 0.000 0.192 306 E C 1.650 178.318 176.600 0.114 0.000 0.987 306 E CA 0.526 57.028 56.400 0.170 0.000 0.841 306 E CB -0.464 29.372 29.700 0.227 0.000 0.783 306 E HN 0.688 nan 8.360 nan 0.000 0.481 307 R N 0.735 121.278 120.500 0.072 0.000 2.159 307 R HA -0.085 4.255 4.340 0.000 0.000 0.237 307 R C 2.122 178.450 176.300 0.047 0.000 1.131 307 R CA 1.314 57.442 56.100 0.046 0.000 0.982 307 R CB -0.026 30.292 30.300 0.031 0.000 0.868 307 R HN 0.134 nan 8.270 nan 0.000 0.453 308 E N 0.712 120.951 120.200 0.065 0.000 2.118 308 E HA -0.201 4.149 4.350 0.000 0.000 0.195 308 E C 1.946 178.589 176.600 0.072 0.000 0.992 308 E CA 1.021 57.458 56.400 0.063 0.000 0.804 308 E CB -0.148 29.597 29.700 0.076 0.000 0.741 308 E HN 0.412 nan 8.360 nan 0.000 0.458 309 L N 1.083 122.364 121.223 0.096 0.000 2.191 309 L HA -0.183 4.157 4.340 0.000 0.000 0.212 309 L C 1.875 178.767 176.870 0.037 0.000 1.103 309 L CA 0.914 55.828 54.840 0.124 0.000 0.769 309 L CB -0.366 41.787 42.059 0.156 0.000 0.908 309 L HN 0.011 nan 8.230 nan 0.000 0.438 310 D N 0.193 120.591 120.400 -0.004 0.000 2.263 310 D HA -0.140 4.500 4.640 0.000 0.000 0.208 310 D C 1.880 178.167 176.300 -0.022 0.000 0.971 310 D CA 0.884 54.857 54.000 -0.045 0.000 0.867 310 D CB 0.071 40.851 40.800 -0.032 0.000 0.929 310 D HN 0.230 nan 8.370 nan 0.000 0.492 311 K N 0.697 121.103 120.400 0.011 0.000 2.486 311 K HA 0.022 4.342 4.320 0.000 0.000 0.194 311 K C 1.758 178.378 176.600 0.035 0.000 1.033 311 K CA 0.270 56.566 56.287 0.015 0.000 1.004 311 K CB 0.313 32.821 32.500 0.013 0.000 0.798 311 K HN 0.434 nan 8.250 nan 0.000 0.495 312 I N -3.583 117.029 120.570 0.070 0.000 3.966 312 I HA 0.224 4.394 4.170 0.000 0.000 0.324 312 I C 1.420 177.635 176.117 0.162 0.000 1.517 312 I CA -0.453 60.924 61.300 0.128 0.000 1.117 312 I CB 0.426 38.539 38.000 0.189 0.000 1.190 312 I HN -0.231 nan 8.210 nan 0.000 0.466 313 K N 2.342 122.738 120.400 -0.007 0.000 2.127 313 K HA -0.161 4.159 4.320 0.000 0.000 0.208 313 K C 1.995 178.560 176.600 -0.058 0.000 1.047 313 K CA 2.124 58.296 56.287 -0.192 0.000 0.927 313 K CB -0.314 32.075 32.500 -0.185 0.000 0.716 313 K HN 0.600 nan 8.250 nan 0.000 0.450 314 G N 1.084 109.899 108.800 0.025 0.000 2.498 314 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 314 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 314 G C 0.569 175.535 174.900 0.110 0.000 1.119 314 G CA 0.179 45.309 45.100 0.050 0.000 0.766 314 G HN 0.165 nan 8.290 nan 0.000 0.552 315 L N 0.336 121.682 121.223 0.205 0.000 2.453 315 L HA 0.165 4.505 4.340 0.000 0.000 0.272 315 L C 0.396 177.410 176.870 0.240 0.000 1.182 315 L CA -0.019 54.941 54.840 0.200 0.000 0.858 315 L CB 0.919 43.093 42.059 0.191 0.000 1.120 315 L HN 0.044 nan 8.230 nan 0.000 0.474 316 K N 4.931 125.410 120.400 0.133 0.000 2.758 316 K HA 0.330 4.650 4.320 0.000 0.000 0.250 316 K C -0.510 176.135 176.600 0.075 0.000 1.268 316 K CA -0.181 56.178 56.287 0.119 0.000 1.228 316 K CB -0.018 32.525 32.500 0.071 0.000 1.715 316 K HN 0.454 nan 8.250 nan 0.000 0.334 317 L N 1.029 122.285 121.223 0.054 0.000 2.456 317 L HA -0.008 4.332 4.340 0.000 0.000 0.272 317 L C 1.174 178.020 176.870 -0.041 0.000 1.189 317 L CA 0.126 54.917 54.840 -0.082 0.000 0.846 317 L CB 0.605 42.440 42.059 -0.373 0.000 1.111 317 L HN 0.366 nan 8.230 nan 0.000 0.475 318 E N 0.444 120.618 120.200 -0.044 0.000 2.434 318 E HA 0.121 4.471 4.350 0.000 0.000 0.207 318 E C -0.277 176.296 176.600 -0.044 0.000 0.929 318 E CA 0.256 56.641 56.400 -0.024 0.000 1.001 318 E CB 0.707 30.404 29.700 -0.006 0.000 1.016 318 E HN 0.549 nan 8.360 nan 0.000 0.502 319 E N -0.079 120.086 120.200 -0.057 0.000 2.314 319 E HA 0.531 4.881 4.350 0.000 0.000 0.272 319 E C -1.791 174.773 176.600 -0.061 0.000 0.884 319 E CA -0.887 55.486 56.400 -0.045 0.000 0.753 319 E CB 1.477 31.206 29.700 0.048 0.000 1.213 319 E HN -0.050 nan 8.360 nan 0.000 0.432 320 L N 3.255 124.427 121.223 -0.085 0.000 2.506 320 L HA 0.629 4.970 4.340 0.000 0.000 0.257 320 L C -2.319 174.541 176.870 -0.017 0.000 0.964 320 L CA -0.241 54.576 54.840 -0.037 0.000 0.836 320 L CB 1.572 43.499 42.059 -0.220 0.000 1.384 320 L HN 0.575 nan 8.230 nan 0.000 0.410 321 W N 5.563 126.832 121.300 -0.052 0.000 2.781 321 W HA 0.682 5.342 4.660 -0.000 0.000 0.333 321 W C -0.099 176.443 176.519 0.038 0.000 1.047 321 W CA -0.336 57.012 57.345 0.004 0.000 1.236 321 W CB 1.627 31.084 29.460 -0.004 0.000 1.394 321 W HN 0.345 nan 8.180 nan 0.000 0.466 322 L N 1.430 122.821 121.223 0.280 0.000 3.076 322 L HA 0.077 4.417 4.340 0.000 0.000 0.271 322 L C 0.281 177.296 176.870 0.242 0.000 1.152 322 L CA -0.302 54.690 54.840 0.253 0.000 0.996 322 L CB 0.046 42.271 42.059 0.277 0.000 1.453 322 L HN 0.394 nan 8.230 nan 0.000 0.571 323 D N 0.457 121.001 120.400 0.240 0.000 2.474 323 D HA 0.238 4.878 4.640 0.000 0.000 0.232 323 D C 1.308 177.696 176.300 0.147 0.000 1.177 323 D CA 1.010 55.110 54.000 0.166 0.000 0.876 323 D CB 0.465 41.362 40.800 0.160 0.000 1.208 323 D HN 0.223 nan 8.370 nan 0.000 0.464 324 G N 1.195 110.056 108.800 0.102 0.000 2.194 324 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 324 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 324 G C -0.121 174.830 174.900 0.084 0.000 0.987 324 G CA -0.122 45.030 45.100 0.086 0.000 0.635 324 G HN 0.700 nan 8.290 nan 0.000 0.520 325 N N 0.700 119.461 118.700 0.102 0.000 2.400 325 N HA 0.432 5.172 4.740 0.000 0.000 0.288 325 N C 1.508 177.075 175.510 0.094 0.000 1.024 325 N CA 0.385 53.498 53.050 0.106 0.000 0.894 325 N CB 1.635 40.205 38.487 0.138 0.000 1.173 325 N HN 0.342 nan 8.380 nan 0.000 0.487 326 S N 1.592 117.338 115.700 0.076 0.000 2.440 326 S HA -0.218 4.252 4.470 0.000 0.000 0.240 326 S C 1.890 176.531 174.600 0.068 0.000 1.014 326 S CA 0.955 59.189 58.200 0.057 0.000 0.980 326 S CB -0.452 62.773 63.200 0.042 0.000 0.775 326 S HN 0.606 nan 8.310 nan 0.000 0.499 327 L N 0.273 121.562 121.223 0.109 0.000 2.261 327 L HA 0.086 4.426 4.340 0.000 0.000 0.216 327 L C 2.258 179.254 176.870 0.209 0.000 1.114 327 L CA 0.694 55.619 54.840 0.141 0.000 0.777 327 L CB -1.755 40.428 42.059 0.207 0.000 0.910 327 L HN 0.319 nan 8.230 nan 0.000 0.440 328 C N 0.840 120.251 119.300 0.185 0.000 2.440 328 C HA -0.085 4.375 4.460 0.000 0.000 0.278 328 C C 1.926 176.983 174.990 0.111 0.000 1.295 328 C CA 0.680 59.783 59.018 0.142 0.000 1.738 328 C CB -1.146 26.567 27.740 -0.046 0.000 1.987 328 C HN 0.607 nan 8.230 nan 0.000 0.492 329 D N 0.486 120.912 120.400 0.044 0.000 2.390 329 D HA -0.049 4.591 4.640 0.000 0.000 0.235 329 D C 1.678 177.958 176.300 -0.032 0.000 1.040 329 D CA 0.758 54.763 54.000 0.008 0.000 0.923 329 D CB -0.580 40.219 40.800 -0.001 0.000 0.886 329 D HN 0.441 nan 8.370 nan 0.000 0.532 330 T N -0.305 114.199 114.554 -0.084 0.000 3.054 330 T HA 0.075 4.425 4.350 0.000 0.000 0.259 330 T C 0.347 174.752 174.700 -0.492 0.000 1.092 330 T CA 0.272 62.168 62.100 -0.341 0.000 1.121 330 T CB 0.153 68.686 68.868 -0.559 0.000 0.912 330 T HN 0.008 nan 8.240 nan 0.000 0.489 331 F N 0.203 120.164 119.950 0.019 0.000 2.507 331 F HA 0.524 5.051 4.527 0.000 0.000 0.327 331 F C 1.280 177.079 175.800 -0.002 0.000 1.068 331 F CA -1.259 56.759 58.000 0.030 0.000 0.965 331 F CB 1.245 40.295 39.000 0.083 0.000 1.192 331 F HN -0.394 nan 8.300 nan 0.000 0.476 332 R N 0.116 120.731 120.500 0.191 0.000 2.300 332 R HA 0.121 4.461 4.340 0.000 0.000 0.199 332 R C -0.954 175.396 176.300 0.083 0.000 0.920 332 R CA 0.384 56.542 56.100 0.098 0.000 1.046 332 R CB -0.183 30.156 30.300 0.065 0.000 0.984 332 R HN 0.774 nan 8.270 nan 0.000 0.493 333 D N -2.315 118.154 120.400 0.114 0.000 2.683 333 D HA -0.009 4.631 4.640 0.000 0.000 0.246 333 D C 0.251 176.588 176.300 0.061 0.000 1.238 333 D CA -0.674 53.363 54.000 0.061 0.000 0.759 333 D CB 0.579 41.408 40.800 0.048 0.000 1.349 333 D HN -0.376 nan 8.370 nan 0.000 0.426 334 Q N 0.525 120.341 119.800 0.026 0.000 2.181 334 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 334 Q C 1.672 177.700 176.000 0.046 0.000 0.980 334 Q CA 1.685 57.517 55.803 0.049 0.000 0.862 334 Q CB -0.412 28.333 28.738 0.011 0.000 0.905 334 Q HN 0.592 nan 8.270 nan 0.000 0.429 335 S N 0.617 116.334 115.700 0.027 0.000 2.359 335 S HA -0.157 4.313 4.470 0.000 0.000 0.222 335 S C 2.108 176.712 174.600 0.007 0.000 1.038 335 S CA 1.904 60.113 58.200 0.015 0.000 1.051 335 S CB -0.628 62.585 63.200 0.022 0.000 0.944 335 S HN 0.444 nan 8.310 nan 0.000 0.433 336 T N 1.119 115.700 114.554 0.044 0.000 2.684 336 T HA -0.141 4.209 4.350 0.000 0.000 0.267 336 T C 1.579 176.210 174.700 -0.116 0.000 1.036 336 T CA 1.610 63.752 62.100 0.070 0.000 1.148 336 T CB -0.547 68.466 68.868 0.242 0.000 0.863 336 T HN 0.436 nan 8.240 nan 0.000 0.436 337 Y N 1.892 121.917 120.300 -0.459 0.000 2.053 337 Y HA -0.166 4.384 4.550 0.000 0.000 0.277 337 Y C 2.082 177.676 175.900 -0.510 0.000 1.159 337 Y CA 0.928 58.463 58.100 -0.942 0.000 1.125 337 Y CB -0.733 37.376 38.460 -0.584 0.000 0.969 337 Y HN 0.192 nan 8.280 nan 0.000 0.492 338 I N -0.080 120.308 120.570 -0.304 0.000 2.264 338 I HA -0.356 3.814 4.170 0.000 0.000 0.248 338 I C 2.492 178.480 176.117 -0.216 0.000 1.111 338 I CA 1.631 62.757 61.300 -0.290 0.000 1.382 338 I CB -0.657 37.266 38.000 -0.129 0.000 1.060 338 I HN 0.320 nan 8.210 nan 0.000 0.418 339 S N 1.401 117.012 115.700 -0.148 0.000 2.368 339 S HA -0.143 4.327 4.470 0.000 0.000 0.225 339 S C 2.293 176.837 174.600 -0.094 0.000 1.030 339 S CA 0.877 59.025 58.200 -0.087 0.000 0.999 339 S CB -0.726 62.453 63.200 -0.035 0.000 0.844 339 S HN 0.445 nan 8.310 nan 0.000 0.459 340 A N 1.791 124.538 122.820 -0.123 0.000 1.883 340 A HA 0.001 4.321 4.320 0.000 0.000 0.217 340 A C 2.177 179.701 177.584 -0.101 0.000 1.186 340 A CA 1.641 53.645 52.037 -0.056 0.000 0.624 340 A CB -0.831 18.191 19.000 0.037 0.000 0.822 340 A HN 0.450 nan 8.150 nan 0.000 0.444 341 I N -0.940 119.499 120.570 -0.218 0.000 2.252 341 I HA -0.127 4.043 4.170 0.000 0.000 0.245 341 I C 2.453 178.556 176.117 -0.023 0.000 1.102 341 I CA 1.533 62.756 61.300 -0.128 0.000 1.385 341 I CB -0.325 37.504 38.000 -0.286 0.000 1.064 341 I HN 0.256 nan 8.210 nan 0.000 0.414 342 R N 0.417 120.876 120.500 -0.067 0.000 2.237 342 R HA -0.185 4.155 4.340 0.000 0.000 0.219 342 R C 2.070 178.346 176.300 -0.040 0.000 1.080 342 R CA 0.870 56.960 56.100 -0.017 0.000 0.995 342 R CB -0.149 30.130 30.300 -0.035 0.000 0.875 342 R HN 0.239 nan 8.270 nan 0.000 0.462 343 E N -0.042 120.116 120.200 -0.071 0.000 2.153 343 E HA -0.158 4.192 4.350 0.000 0.000 0.194 343 E C 1.446 177.956 176.600 -0.150 0.000 0.988 343 E CA 1.399 57.749 56.400 -0.084 0.000 0.811 343 E CB 0.143 29.804 29.700 -0.065 0.000 0.746 343 E HN 0.178 nan 8.360 nan 0.000 0.466 344 R N -1.442 118.906 120.500 -0.253 0.000 2.128 344 R HA 0.202 4.542 4.340 0.000 0.000 0.211 344 R C 0.029 175.883 176.300 -0.743 0.000 1.067 344 R CA 0.631 56.395 56.100 -0.558 0.000 1.010 344 R CB 0.248 30.047 30.300 -0.834 0.000 0.922 344 R HN 0.051 nan 8.270 nan 0.000 0.457 345 F N 0.184 120.112 119.950 -0.036 0.000 2.453 345 F HA 0.370 4.897 4.527 0.000 0.000 0.358 345 F C -1.806 173.973 175.800 -0.034 0.000 1.129 345 F CA -2.520 55.461 58.000 -0.031 0.000 1.200 345 F CB 1.732 40.712 39.000 -0.034 0.000 1.431 345 F HN -0.148 nan 8.300 nan 0.000 0.503 346 P HA -0.215 nan 4.420 nan 0.000 0.216 346 P C 1.054 178.386 177.300 0.052 0.000 1.154 346 P CA 1.483 64.608 63.100 0.043 0.000 0.865 346 P CB 0.219 31.931 31.700 0.020 0.000 0.789 347 K N -0.813 119.627 120.400 0.067 0.000 2.551 347 K HA 0.125 4.445 4.320 0.000 0.000 0.204 347 K C 0.410 177.034 176.600 0.039 0.000 1.033 347 K CA -0.453 55.862 56.287 0.047 0.000 1.187 347 K CB -0.761 31.765 32.500 0.044 0.000 0.900 347 K HN 0.176 nan 8.250 nan 0.000 0.499 348 L N 1.192 122.444 121.223 0.048 0.000 2.455 348 L HA -0.003 4.337 4.340 0.000 0.000 0.272 348 L C 0.990 177.852 176.870 -0.014 0.000 1.174 348 L CA 0.473 55.320 54.840 0.011 0.000 0.869 348 L CB 0.387 42.456 42.059 0.016 0.000 1.130 348 L HN 0.098 nan 8.230 nan 0.000 0.474 349 L N 3.800 125.005 121.223 -0.030 0.000 2.577 349 L HA 0.331 4.671 4.340 0.000 0.000 0.225 349 L C 0.573 177.412 176.870 -0.051 0.000 1.053 349 L CA -0.102 54.720 54.840 -0.030 0.000 0.866 349 L CB -0.037 42.011 42.059 -0.019 0.000 1.132 349 L HN 0.539 nan 8.230 nan 0.000 0.486 350 R N 0.572 121.024 120.500 -0.080 0.000 2.795 350 R HA 0.693 5.033 4.340 0.000 0.000 0.275 350 R C -1.677 174.501 176.300 -0.203 0.000 0.981 350 R CA -0.808 55.215 56.100 -0.130 0.000 0.917 350 R CB 2.937 33.158 30.300 -0.132 0.000 1.202 350 R HN -0.175 nan 8.270 nan 0.000 0.469 351 L N 2.109 123.177 121.223 -0.259 0.000 2.541 351 L HA 0.326 4.666 4.340 0.000 0.000 0.266 351 L C -1.198 175.437 176.870 -0.393 0.000 0.966 351 L CA 0.050 54.710 54.840 -0.301 0.000 0.871 351 L CB 1.352 43.306 42.059 -0.175 0.000 1.232 351 L HN 0.705 nan 8.230 nan 0.000 0.408 352 D N 4.075 123.999 120.400 -0.793 0.000 3.017 352 D HA -0.159 4.481 4.640 0.000 0.000 0.220 352 D C 1.013 176.510 176.300 -1.338 0.000 1.141 352 D CA 1.623 55.084 54.000 -0.899 0.000 0.848 352 D CB -1.201 39.502 40.800 -0.160 0.000 1.102 352 D HN 1.361 nan 8.370 nan 0.000 0.427 353 G N -0.821 106.972 108.800 -1.679 0.000 2.217 353 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 353 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 353 G C 0.130 174.617 174.900 -0.688 0.000 0.990 353 G CA 0.367 44.840 45.100 -1.044 0.000 0.627 353 G HN 0.581 nan 8.290 nan 0.000 0.522 354 H N 1.308 120.193 119.070 -0.309 0.000 2.479 354 H HA 0.501 5.057 4.556 0.000 0.000 0.335 354 H C 0.390 175.632 175.328 -0.144 0.000 1.142 354 H CA 0.084 56.032 56.048 -0.166 0.000 1.234 354 H CB 1.432 31.117 29.762 -0.127 0.000 1.503 354 H HN 0.660 nan 8.280 nan 0.000 0.510 355 E N 2.100 122.318 120.200 0.029 0.000 2.313 355 E HA 0.347 4.697 4.350 0.000 0.000 0.276 355 E C -0.683 175.916 176.600 -0.002 0.000 1.031 355 E CA -0.510 55.887 56.400 -0.006 0.000 0.857 355 E CB 0.762 30.462 29.700 -0.000 0.000 1.040 355 E HN 0.346 nan 8.360 nan 0.000 0.408 356 L N 3.578 124.788 121.223 -0.021 0.000 2.360 356 L HA 0.475 4.815 4.340 0.000 0.000 0.271 356 L C -1.988 174.872 176.870 -0.016 0.000 1.057 356 L CA -2.551 52.275 54.840 -0.023 0.000 0.803 356 L CB 1.129 43.165 42.059 -0.038 0.000 1.207 356 L HN 0.498 nan 8.230 nan 0.000 0.445 357 P HA 0.171 nan 4.420 nan 0.000 0.271 357 P C -2.417 174.879 177.300 -0.006 0.000 1.216 357 P CA -0.872 62.222 63.100 -0.009 0.000 0.771 357 P CB -0.040 31.655 31.700 -0.008 0.000 0.864 358 P HA 0.021 nan 4.420 nan 0.000 0.263 358 P C -2.254 175.049 177.300 0.004 0.000 1.175 358 P CA -0.351 62.748 63.100 -0.002 0.000 0.761 358 P CB -0.840 30.858 31.700 -0.003 0.000 0.794 359 P HA 0.118 nan 4.420 nan 0.000 0.267 359 P C -0.394 176.923 177.300 0.027 0.000 1.205 359 P CA 0.415 63.527 63.100 0.020 0.000 0.765 359 P CB 0.268 31.980 31.700 0.021 0.000 0.828 360 I N 2.421 123.020 120.570 0.049 0.000 2.325 360 I HA 0.394 4.564 4.170 0.000 0.000 0.291 360 I C 0.866 177.048 176.117 0.110 0.000 1.019 360 I CA -0.568 60.763 61.300 0.052 0.000 1.302 360 I CB 1.170 39.214 38.000 0.074 0.000 1.401 360 I HN 0.361 nan 8.210 nan 0.000 0.485 361 A N 6.327 129.173 122.820 0.044 0.000 2.240 361 A HA 0.858 5.178 4.320 0.000 0.000 0.292 361 A C -0.804 176.826 177.584 0.077 0.000 1.121 361 A CA -0.020 52.075 52.037 0.097 0.000 0.851 361 A CB 0.705 19.723 19.000 0.031 0.000 1.167 361 A HN 0.586 nan 8.150 nan 0.000 0.503 362 F N 0.000 119.947 119.950 -0.005 0.000 2.286 362 F HA 0.000 4.527 4.527 0.000 0.000 0.279 362 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 362 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574