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 3m59_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFA NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIY DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYDHSPXXXX GPEAPEWYQV ELKAFQATQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.328 175.328 0.000 0.000 0.993 116 H CA 0.000 56.048 56.048 0.000 0.000 1.023 116 H CB 0.000 29.765 29.762 0.005 0.000 1.292 117 G N 0.023 108.822 108.800 -0.001 0.000 2.502 117 G HA2 0.541 4.500 3.960 -0.002 0.000 0.305 117 G HA3 0.541 4.500 3.960 -0.002 0.000 0.305 117 G C -0.538 174.354 174.900 -0.013 0.000 1.190 117 G CA 0.208 45.310 45.100 0.004 0.000 0.933 117 G HN 0.665 nan 8.290 nan 0.000 0.503 118 V N -0.505 119.407 119.914 -0.003 0.000 2.555 118 V HA 0.467 4.586 4.120 -0.002 0.000 0.302 118 V C -0.210 175.874 176.094 -0.016 0.000 1.038 118 V CA -0.840 61.428 62.300 -0.054 0.000 0.887 118 V CB 1.505 33.290 31.823 -0.063 0.000 0.991 118 V HN 0.949 nan 8.190 nan 0.000 0.434 119 C N 5.408 124.650 119.300 -0.096 0.000 2.411 119 C HA 0.809 5.268 4.460 -0.002 0.000 0.330 119 C C -1.318 173.594 174.990 -0.129 0.000 1.224 119 C CA -0.662 58.337 59.018 -0.033 0.000 1.770 119 C CB 0.355 28.060 27.740 -0.058 0.000 2.297 119 C HN 0.860 nan 8.230 nan 0.000 0.507 120 W N 5.422 126.666 121.300 -0.094 0.000 2.587 120 W HA 0.697 5.356 4.660 -0.001 0.000 0.324 120 W C -0.402 176.015 176.519 -0.170 0.000 1.040 120 W CA -0.772 56.474 57.345 -0.166 0.000 1.222 120 W CB 1.046 30.453 29.460 -0.089 0.000 1.381 120 W HN 0.472 nan 8.180 nan 0.000 0.483 121 I N 4.071 124.570 120.570 -0.118 0.000 2.382 121 I HA 0.228 4.397 4.170 -0.002 0.000 0.285 121 I C -0.981 174.928 176.117 -0.348 0.000 1.007 121 I CA -1.096 60.099 61.300 -0.175 0.000 1.142 121 I CB 0.751 38.596 38.000 -0.257 0.000 1.289 121 I HN 0.271 nan 8.210 nan 0.000 0.453 122 Y N 5.315 125.519 120.300 -0.160 0.000 2.313 122 Y HA 0.362 4.912 4.550 -0.001 0.000 0.332 122 Y C 0.026 175.792 175.900 -0.222 0.000 1.071 122 Y CA -0.084 57.923 58.100 -0.154 0.000 1.169 122 Y CB 0.850 39.281 38.460 -0.048 0.000 1.192 122 Y HN 0.356 nan 8.280 nan 0.000 0.487 123 Y N 3.889 124.242 120.300 0.088 0.000 2.298 123 Y HA 0.157 4.706 4.550 -0.002 0.000 0.329 123 Y C -1.153 174.780 175.900 0.055 0.000 1.293 123 Y CA -1.947 56.170 58.100 0.028 0.000 1.388 123 Y CB 0.125 38.542 38.460 -0.072 0.000 1.309 123 Y HN 0.514 nan 8.280 nan 0.000 0.544 124 P HA -0.163 nan 4.420 nan 0.000 0.219 124 P C 0.381 177.757 177.300 0.127 0.000 1.146 124 P CA 1.732 64.911 63.100 0.132 0.000 0.808 124 P CB -0.009 31.754 31.700 0.105 0.000 0.779 125 D N -2.208 118.256 120.400 0.106 0.000 2.347 125 D HA 0.066 4.705 4.640 -0.002 0.000 0.215 125 D C 1.502 177.915 176.300 0.189 0.000 0.976 125 D CA 0.976 55.046 54.000 0.116 0.000 0.884 125 D CB -0.778 39.994 40.800 -0.048 0.000 0.915 125 D HN 0.223 nan 8.370 nan 0.000 0.526 126 G N -0.933 107.991 108.800 0.207 0.000 2.213 126 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.226 126 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.226 126 G C 0.692 175.779 174.900 0.311 0.000 0.992 126 G CA -0.118 45.143 45.100 0.269 0.000 0.632 126 G HN 0.771 nan 8.290 nan 0.000 0.511 127 G N 0.043 108.971 108.800 0.213 0.000 2.667 127 G HA2 0.661 4.620 3.960 -0.002 0.000 0.250 127 G HA3 0.661 4.620 3.960 -0.002 0.000 0.250 127 G C 0.293 175.180 174.900 -0.022 0.000 1.212 127 G CA 1.175 46.312 45.100 0.061 0.000 0.874 127 G HN 1.784 nan 8.290 nan 0.000 0.561 128 S N -1.029 114.430 115.700 -0.401 0.000 2.570 128 S HA 0.634 5.103 4.470 -0.002 0.000 0.270 128 S C -1.006 173.331 174.600 -0.438 0.000 1.149 128 S CA -0.957 56.928 58.200 -0.524 0.000 0.837 128 S CB 1.463 64.077 63.200 -0.977 0.000 1.124 128 S HN 0.539 nan 8.310 nan 0.000 0.465 129 L N 1.481 122.465 121.223 -0.399 0.000 2.322 129 L HA 0.894 5.232 4.340 -0.002 0.000 0.279 129 L C -0.719 175.868 176.870 -0.471 0.000 1.036 129 L CA -1.015 53.598 54.840 -0.378 0.000 0.807 129 L CB 1.756 43.633 42.059 -0.302 0.000 1.226 129 L HN 0.644 nan 8.230 nan 0.000 0.433 130 V N 1.872 121.448 119.914 -0.564 0.000 2.808 130 V HA 1.000 5.119 4.120 -0.002 0.000 0.308 130 V C -0.432 175.331 176.094 -0.552 0.000 1.099 130 V CA 0.284 62.134 62.300 -0.751 0.000 0.920 130 V CB 1.835 32.825 31.823 -1.389 0.000 1.014 130 V HN 0.911 nan 8.190 nan 0.000 0.425 131 G N 4.185 112.702 108.800 -0.472 0.000 2.313 131 G HA2 0.309 4.268 3.960 -0.002 0.000 0.296 131 G HA3 0.309 4.268 3.960 -0.002 0.000 0.296 131 G C -1.468 173.306 174.900 -0.209 0.000 1.356 131 G CA -0.794 44.132 45.100 -0.290 0.000 0.833 131 G HN 0.743 nan 8.290 nan 0.000 0.552 132 E N 0.178 120.300 120.200 -0.130 0.000 2.257 132 E HA 0.383 4.731 4.350 -0.002 0.000 0.278 132 E C 0.845 177.398 176.600 -0.078 0.000 1.049 132 E CA -0.421 55.927 56.400 -0.086 0.000 0.876 132 E CB 1.821 31.490 29.700 -0.052 0.000 1.035 132 E HN 0.651 nan 8.360 nan 0.000 0.419 133 V N 1.107 120.979 119.914 -0.070 0.000 3.083 133 V HA 0.207 4.326 4.120 -0.002 0.000 0.306 133 V C 0.387 176.458 176.094 -0.039 0.000 1.077 133 V CA -1.030 61.234 62.300 -0.059 0.000 1.073 133 V CB 1.081 32.871 31.823 -0.056 0.000 1.081 133 V HN 0.686 nan 8.190 nan 0.000 0.474 134 N N 1.515 120.196 118.700 -0.031 0.000 2.431 134 N HA 0.170 4.909 4.740 -0.002 0.000 0.289 134 N C 0.560 176.059 175.510 -0.018 0.000 1.277 134 N CA -0.025 53.012 53.050 -0.021 0.000 0.972 134 N CB 0.004 38.481 38.487 -0.017 0.000 1.143 134 N HN 0.668 nan 8.380 nan 0.000 0.578 135 E N -1.741 118.451 120.200 -0.013 0.000 2.204 135 E HA -0.054 4.295 4.350 -0.002 0.000 0.195 135 E C 1.183 177.777 176.600 -0.011 0.000 0.990 135 E CA 1.921 58.315 56.400 -0.011 0.000 0.821 135 E CB -1.016 28.678 29.700 -0.008 0.000 0.750 135 E HN 0.823 nan 8.360 nan 0.000 0.477 136 D N -0.295 120.097 120.400 -0.012 0.000 2.349 136 D HA 0.269 4.908 4.640 -0.002 0.000 0.224 136 D C 1.415 177.706 176.300 -0.015 0.000 1.029 136 D CA 0.628 54.621 54.000 -0.012 0.000 0.879 136 D CB -0.562 40.231 40.800 -0.011 0.000 0.906 136 D HN 0.243 nan 8.370 nan 0.000 0.528 137 G N 0.231 109.019 108.800 -0.019 0.000 2.136 137 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.242 137 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.242 137 G C -0.015 174.866 174.900 -0.032 0.000 0.989 137 G CA 0.351 45.437 45.100 -0.024 0.000 0.682 137 G HN 0.658 nan 8.290 nan 0.000 0.522 138 E N -0.187 119.995 120.200 -0.030 0.000 2.242 138 E HA 0.519 4.868 4.350 -0.002 0.000 0.275 138 E C 0.609 177.183 176.600 -0.043 0.000 1.002 138 E CA -0.938 55.442 56.400 -0.033 0.000 0.841 138 E CB 0.703 30.390 29.700 -0.021 0.000 1.109 138 E HN 0.054 nan 8.360 nan 0.000 0.394 139 M N 2.633 122.201 119.600 -0.052 0.000 3.237 139 M HA 0.128 4.607 4.480 -0.002 0.000 0.266 139 M C -0.701 175.587 176.300 -0.019 0.000 1.456 139 M CA 0.468 55.723 55.300 -0.075 0.000 1.593 139 M CB -0.885 31.642 32.600 -0.122 0.000 1.129 139 M HN 0.378 nan 8.290 nan 0.000 0.547 140 T N 0.916 115.463 114.554 -0.012 0.000 2.879 140 T HA 0.825 5.174 4.350 -0.002 0.000 0.290 140 T C 0.183 174.890 174.700 0.012 0.000 0.993 140 T CA -0.607 61.506 62.100 0.022 0.000 0.975 140 T CB 2.196 71.069 68.868 0.007 0.000 0.981 140 T HN 0.815 nan 8.240 nan 0.000 0.439 141 G N 1.534 110.355 108.800 0.036 0.000 2.324 141 G HA2 0.327 4.286 3.960 -0.002 0.000 0.293 141 G HA3 0.327 4.286 3.960 -0.002 0.000 0.293 141 G C -0.529 174.388 174.900 0.028 0.000 1.297 141 G CA -0.601 44.508 45.100 0.016 0.000 0.853 141 G HN 0.380 nan 8.290 nan 0.000 0.535 142 E N -0.443 119.755 120.200 -0.004 0.000 2.474 142 E HA 0.106 4.455 4.350 -0.002 0.000 0.194 142 E C 0.768 177.310 176.600 -0.096 0.000 1.041 142 E CA 0.557 56.936 56.400 -0.035 0.000 0.874 142 E CB 0.536 30.206 29.700 -0.049 0.000 0.914 142 E HN 0.463 nan 8.360 nan 0.000 0.498 143 K N 0.863 121.231 120.400 -0.053 0.000 3.123 143 K HA 0.251 4.570 4.320 -0.002 0.000 0.209 143 K C -0.296 176.357 176.600 0.088 0.000 1.132 143 K CA -0.207 56.059 56.287 -0.035 0.000 0.992 143 K CB 1.074 33.633 32.500 0.097 0.000 0.773 143 K HN -0.117 nan 8.250 nan 0.000 0.458 144 I N 1.416 121.979 120.570 -0.013 0.000 2.677 144 I HA 0.502 4.671 4.170 -0.002 0.000 0.305 144 I C 0.336 176.255 176.117 -0.331 0.000 0.988 144 I CA -0.829 60.332 61.300 -0.232 0.000 1.260 144 I CB 1.333 39.095 38.000 -0.397 0.000 1.410 144 I HN 0.145 nan 8.210 nan 0.000 0.523 145 A N 4.628 127.128 122.820 -0.534 0.000 2.515 145 A HA 0.549 4.868 4.320 -0.002 0.000 0.298 145 A C -1.601 175.695 177.584 -0.481 0.000 1.059 145 A CA -0.534 51.257 52.037 -0.410 0.000 0.698 145 A CB 1.337 20.104 19.000 -0.388 0.000 1.289 145 A HN 0.584 nan 8.150 nan 0.000 0.404 146 Y N 2.009 122.133 120.300 -0.293 0.000 2.320 146 Y HA 0.571 5.120 4.550 -0.002 0.000 0.334 146 Y C -0.786 175.027 175.900 -0.146 0.000 1.055 146 Y CA -0.335 57.645 58.100 -0.199 0.000 1.143 146 Y CB 1.314 39.723 38.460 -0.085 0.000 1.193 146 Y HN 0.459 nan 8.280 nan 0.000 0.477 147 V N 7.769 127.142 119.914 -0.901 0.000 2.448 147 V HA 0.239 4.358 4.120 -0.002 0.000 0.295 147 V C -0.584 175.056 176.094 -0.757 0.000 1.025 147 V CA -1.034 60.977 62.300 -0.483 0.000 0.859 147 V CB 0.595 32.371 31.823 -0.079 0.000 0.988 147 V HN 0.733 nan 8.190 nan 0.000 0.431 148 Y N 5.402 125.521 120.300 -0.301 0.000 2.335 148 Y HA 0.170 4.719 4.550 -0.001 0.000 0.348 148 Y C -1.145 174.752 175.900 -0.006 0.000 1.280 148 Y CA -1.024 57.012 58.100 -0.106 0.000 1.504 148 Y CB 0.287 38.717 38.460 -0.050 0.000 1.366 148 Y HN 0.454 nan 8.280 nan 0.000 0.621 149 P HA -0.122 nan 4.420 nan 0.000 0.231 149 P C 0.347 177.830 177.300 0.305 0.000 1.158 149 P CA 1.434 64.704 63.100 0.283 0.000 0.763 149 P CB 0.008 31.915 31.700 0.346 0.000 0.805 150 D N -0.405 120.232 120.400 0.396 0.000 2.363 150 D HA -0.132 4.507 4.640 -0.002 0.000 0.226 150 D C 0.418 176.863 176.300 0.241 0.000 1.020 150 D CA 0.200 54.404 54.000 0.340 0.000 0.892 150 D CB -0.971 40.067 40.800 0.396 0.000 0.900 150 D HN 0.157 nan 8.370 nan 0.000 0.531 151 E N -0.891 119.453 120.200 0.239 0.000 2.722 151 E HA -0.264 4.085 4.350 -0.002 0.000 0.265 151 E C 0.651 177.372 176.600 0.201 0.000 1.081 151 E CA 0.409 56.932 56.400 0.205 0.000 0.781 151 E CB -0.572 29.218 29.700 0.150 0.000 1.372 151 E HN 0.341 nan 8.360 nan 0.000 0.423 152 R N -1.288 119.352 120.500 0.233 0.000 2.716 152 R HA 0.096 4.435 4.340 -0.002 0.000 0.186 152 R C 0.471 176.924 176.300 0.254 0.000 0.830 152 R CA 0.591 56.819 56.100 0.213 0.000 1.059 152 R CB 0.195 30.595 30.300 0.167 0.000 1.531 152 R HN -0.035 nan 8.270 nan 0.000 0.633 153 T N 1.974 116.709 114.554 0.301 0.000 2.832 153 T HA 0.636 4.985 4.350 -0.002 0.000 0.296 153 T C -0.218 174.742 174.700 0.434 0.000 0.968 153 T CA -0.085 62.209 62.100 0.322 0.000 1.107 153 T CB 1.526 70.555 68.868 0.270 0.000 0.916 153 T HN 0.271 nan 8.240 nan 0.000 0.517 154 A N 3.186 126.208 122.820 0.337 0.000 2.556 154 A HA 0.801 5.120 4.320 -0.002 0.000 0.294 154 A C -1.351 176.344 177.584 0.185 0.000 1.091 154 A CA -0.850 51.319 52.037 0.221 0.000 0.704 154 A CB 1.303 20.327 19.000 0.039 0.000 1.300 154 A HN 0.779 nan 8.150 nan 0.000 0.406 155 L N 1.960 123.284 121.223 0.169 0.000 2.342 155 L HA 0.446 4.785 4.340 -0.002 0.000 0.276 155 L C -1.391 175.617 176.870 0.230 0.000 0.997 155 L CA -0.533 54.436 54.840 0.214 0.000 0.838 155 L CB 1.337 43.528 42.059 0.220 0.000 1.224 155 L HN 0.761 nan 8.230 nan 0.000 0.416 156 Y N 3.003 123.285 120.300 -0.029 0.000 2.350 156 Y HA 0.827 5.376 4.550 -0.001 0.000 0.338 156 Y C 0.130 176.051 175.900 0.034 0.000 0.961 156 Y CA -0.437 57.566 58.100 -0.162 0.000 1.100 156 Y CB 1.830 39.981 38.460 -0.514 0.000 1.179 156 Y HN 0.654 nan 8.280 nan 0.000 0.454 157 G N 5.003 113.789 108.800 -0.024 0.000 2.534 157 G HA2 0.043 4.001 3.960 -0.002 0.000 0.142 157 G HA3 0.043 4.001 3.960 -0.002 0.000 0.142 157 G C -1.553 173.413 174.900 0.110 0.000 1.178 157 G CA -1.055 43.975 45.100 -0.116 0.000 1.037 157 G HN 0.576 nan 8.290 nan 0.000 0.474 158 K N 0.404 120.830 120.400 0.043 0.000 2.276 158 K HA 0.614 4.933 4.320 -0.002 0.000 0.285 158 K C -1.372 175.256 176.600 0.047 0.000 1.062 158 K CA -0.237 56.084 56.287 0.057 0.000 0.918 158 K CB 0.179 32.658 32.500 -0.035 0.000 1.055 158 K HN 0.196 nan 8.250 nan 0.000 0.477 159 F N 4.074 123.992 119.950 -0.053 0.000 2.563 159 F HA 0.496 5.021 4.527 -0.003 0.000 0.316 159 F C -0.094 175.676 175.800 -0.050 0.000 1.076 159 F CA -0.870 57.102 58.000 -0.047 0.000 0.921 159 F CB 1.541 40.511 39.000 -0.051 0.000 1.209 159 F HN 0.256 nan 8.300 nan 0.000 0.462 160 I N 1.860 122.487 120.570 0.095 0.000 2.410 160 I HA 0.222 4.391 4.170 -0.002 0.000 0.286 160 I C -0.599 175.534 176.117 0.026 0.000 1.009 160 I CA -0.634 60.690 61.300 0.040 0.000 1.111 160 I CB 1.474 39.473 38.000 -0.002 0.000 1.262 160 I HN 0.606 nan 8.210 nan 0.000 0.443 161 D N 5.470 125.884 120.400 0.023 0.000 2.686 161 D HA -0.211 4.428 4.640 -0.002 0.000 0.235 161 D C 1.137 177.443 176.300 0.009 0.000 1.160 161 D CA 1.721 55.722 54.000 0.002 0.000 0.645 161 D CB -0.647 40.142 40.800 -0.017 0.000 1.039 161 D HN 1.110 nan 8.370 nan 0.000 0.423 162 G N -0.192 108.648 108.800 0.068 0.000 2.179 162 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.260 162 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.260 162 G C 0.121 175.134 174.900 0.188 0.000 0.977 162 G CA 0.477 45.646 45.100 0.115 0.000 0.641 162 G HN 0.715 nan 8.290 nan 0.000 0.533 163 E N 0.247 120.474 120.200 0.045 0.000 2.227 163 E HA 0.558 4.907 4.350 -0.002 0.000 0.282 163 E C 0.651 177.109 176.600 -0.236 0.000 1.015 163 E CA -0.861 55.442 56.400 -0.163 0.000 0.823 163 E CB 0.382 29.900 29.700 -0.303 0.000 1.081 163 E HN 0.338 nan 8.360 nan 0.000 0.396 164 M N 6.704 126.038 119.600 -0.443 0.000 2.292 164 M HA 0.064 4.543 4.480 -0.002 0.000 0.342 164 M C -0.070 175.959 176.300 -0.452 0.000 1.538 164 M CA -0.327 54.362 55.300 -1.018 0.000 1.163 164 M CB 0.435 32.593 32.600 -0.737 0.000 1.823 164 M HN 0.676 nan 8.290 nan 0.000 0.462 165 I N 3.031 123.337 120.570 -0.441 0.000 2.429 165 I HA 0.111 4.279 4.170 -0.002 0.000 0.247 165 I C 1.035 177.072 176.117 -0.134 0.000 1.099 165 I CA 1.033 62.225 61.300 -0.180 0.000 1.422 165 I CB -1.124 36.797 38.000 -0.131 0.000 1.112 165 I HN 0.730 nan 8.210 nan 0.000 0.430 166 E N 1.214 121.303 120.200 -0.185 0.000 2.528 166 E HA 0.607 4.956 4.350 -0.002 0.000 0.277 166 E C -0.135 176.412 176.600 -0.089 0.000 0.980 166 E CA -0.193 56.150 56.400 -0.094 0.000 0.796 166 E CB 0.449 30.106 29.700 -0.072 0.000 1.427 166 E HN 0.331 nan 8.360 nan 0.000 0.394 167 G N 1.845 110.627 108.800 -0.030 0.000 2.368 167 G HA2 0.555 4.513 3.960 -0.002 0.000 0.320 167 G HA3 0.555 4.513 3.960 -0.002 0.000 0.320 167 G C -0.182 174.839 174.900 0.202 0.000 1.158 167 G CA -0.573 44.585 45.100 0.097 0.000 0.912 167 G HN 0.352 nan 8.290 nan 0.000 0.456 168 K N 1.535 122.034 120.400 0.165 0.000 2.130 168 K HA 0.317 4.636 4.320 -0.002 0.000 0.268 168 K C -0.400 176.348 176.600 0.246 0.000 0.983 168 K CA -0.856 55.543 56.287 0.186 0.000 0.893 168 K CB 2.355 34.914 32.500 0.099 0.000 1.066 168 K HN 0.357 nan 8.250 nan 0.000 0.450 169 L N 2.430 123.834 121.223 0.302 0.000 2.499 169 L HA 0.210 4.549 4.340 -0.002 0.000 0.273 169 L C -0.619 176.370 176.870 0.199 0.000 1.195 169 L CA 0.912 55.914 54.840 0.271 0.000 0.882 169 L CB 0.250 42.492 42.059 0.305 0.000 1.133 169 L HN 0.820 nan 8.230 nan 0.000 0.483 170 A N 3.097 126.021 122.820 0.173 0.000 2.593 170 A HA 0.819 5.138 4.320 -0.002 0.000 0.290 170 A C -0.732 176.971 177.584 0.199 0.000 1.126 170 A CA -0.578 51.557 52.037 0.163 0.000 0.695 170 A CB 1.427 20.468 19.000 0.068 0.000 1.290 170 A HN 0.587 nan 8.150 nan 0.000 0.414 171 T N 1.270 115.965 114.554 0.235 0.000 2.807 171 T HA 0.477 4.826 4.350 -0.002 0.000 0.279 171 T C -0.668 174.223 174.700 0.319 0.000 0.993 171 T CA -0.278 61.966 62.100 0.241 0.000 0.970 171 T CB 1.087 70.053 68.868 0.164 0.000 0.950 171 T HN 0.671 nan 8.240 nan 0.000 0.441 172 L N 4.816 126.219 121.223 0.300 0.000 2.342 172 L HA 0.299 4.638 4.340 -0.002 0.000 0.285 172 L C 0.903 177.802 176.870 0.047 0.000 1.095 172 L CA 0.176 55.082 54.840 0.110 0.000 0.843 172 L CB 0.039 42.181 42.059 0.138 0.000 1.201 172 L HN 0.641 nan 8.230 nan 0.000 0.445 173 M N 2.088 121.687 119.600 -0.001 0.000 2.466 173 M HA 0.206 4.685 4.480 -0.002 0.000 0.265 173 M C 0.585 176.893 176.300 0.013 0.000 1.122 173 M CA 0.570 55.887 55.300 0.028 0.000 1.157 173 M CB -0.795 31.828 32.600 0.039 0.000 1.352 173 M HN 0.780 nan 8.290 nan 0.000 0.464 174 S N -1.687 114.011 115.700 -0.003 0.000 2.611 174 S HA 0.481 4.950 4.470 -0.002 0.000 0.268 174 S C -0.771 173.856 174.600 0.045 0.000 1.156 174 S CA -0.790 57.421 58.200 0.019 0.000 0.817 174 S CB 2.656 65.864 63.200 0.013 0.000 1.122 174 S HN 0.064 nan 8.310 nan 0.000 0.466 175 T N 1.008 115.602 114.554 0.068 0.000 2.861 175 T HA 0.645 4.994 4.350 -0.002 0.000 0.287 175 T C -1.946 172.831 174.700 0.128 0.000 1.003 175 T CA -0.421 61.748 62.100 0.116 0.000 0.977 175 T CB 1.206 70.134 68.868 0.100 0.000 0.996 175 T HN 0.610 nan 8.240 nan 0.000 0.448 176 E N 3.198 123.515 120.200 0.194 0.000 2.241 176 E HA 0.269 4.618 4.350 -0.002 0.000 0.263 176 E C -0.185 176.486 176.600 0.120 0.000 0.882 176 E CA -0.552 55.928 56.400 0.132 0.000 0.769 176 E CB 1.645 31.420 29.700 0.125 0.000 1.185 176 E HN 0.902 nan 8.360 nan 0.000 0.415 177 E N 1.227 121.470 120.200 0.072 0.000 2.586 177 E HA -0.315 4.034 4.350 -0.002 0.000 0.259 177 E C 0.729 177.381 176.600 0.085 0.000 1.107 177 E CA 0.599 57.037 56.400 0.063 0.000 0.754 177 E CB -1.353 28.382 29.700 0.059 0.000 1.335 177 E HN 1.061 nan 8.360 nan 0.000 0.411 178 G N 0.342 109.206 108.800 0.106 0.000 2.199 178 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.254 178 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.254 178 G C 0.287 175.379 174.900 0.320 0.000 0.982 178 G CA 0.386 45.605 45.100 0.199 0.000 0.632 178 G HN 0.340 nan 8.290 nan 0.000 0.529 179 R N 1.799 122.382 120.500 0.138 0.000 2.297 179 R HA 0.507 4.846 4.340 -0.002 0.000 0.308 179 R C -2.336 173.848 176.300 -0.193 0.000 1.029 179 R CA -1.749 54.328 56.100 -0.039 0.000 0.929 179 R CB 1.375 31.606 30.300 -0.116 0.000 1.046 179 R HN 0.151 nan 8.270 nan 0.000 0.461 180 P HA 0.138 nan 4.420 nan 0.000 0.282 180 P C -1.321 175.394 177.300 -0.976 0.000 1.249 180 P CA -0.193 62.571 63.100 -0.561 0.000 0.806 180 P CB 1.171 32.359 31.700 -0.853 0.000 0.984 181 H N 2.274 121.010 119.070 -0.556 0.000 2.587 181 H HA 0.361 4.916 4.556 -0.001 0.000 0.325 181 H C -0.353 174.679 175.328 -0.494 0.000 1.012 181 H CA -0.176 55.623 56.048 -0.414 0.000 1.213 181 H CB 0.551 30.206 29.762 -0.178 0.000 1.431 181 H HN 0.337 nan 8.280 nan 0.000 0.492 182 F N 0.918 120.796 119.950 -0.120 0.000 2.483 182 F HA 0.272 4.798 4.527 -0.002 0.000 0.329 182 F C 0.725 176.518 175.800 -0.011 0.000 1.064 182 F CA -0.743 57.169 58.000 -0.146 0.000 0.986 182 F CB 1.939 40.656 39.000 -0.472 0.000 1.218 182 F HN 0.421 nan 8.300 nan 0.000 0.484 183 E N 2.356 122.705 120.200 0.248 0.000 2.199 183 E HA 0.399 4.748 4.350 -0.002 0.000 0.265 183 E C -1.397 175.325 176.600 0.202 0.000 0.882 183 E CA -0.626 55.890 56.400 0.193 0.000 0.759 183 E CB 1.215 30.999 29.700 0.139 0.000 1.148 183 E HN 0.562 nan 8.360 nan 0.000 0.412 184 L N 4.359 125.702 121.223 0.200 0.000 2.416 184 L HA 0.165 4.504 4.340 -0.002 0.000 0.272 184 L C 0.686 177.641 176.870 0.141 0.000 1.161 184 L CA -0.211 54.738 54.840 0.182 0.000 0.845 184 L CB 0.502 42.663 42.059 0.171 0.000 1.119 184 L HN 0.571 nan 8.230 nan 0.000 0.464 185 M N 3.893 123.576 119.600 0.139 0.000 2.228 185 M HA 0.288 4.767 4.480 -0.002 0.000 0.326 185 M C -1.834 174.525 176.300 0.099 0.000 1.122 185 M CA -1.648 53.722 55.300 0.117 0.000 1.161 185 M CB 0.068 32.744 32.600 0.127 0.000 1.437 185 M HN 0.327 nan 8.290 nan 0.000 0.465 186 P HA 0.462 nan 4.420 nan 0.000 0.272 186 P C 0.058 177.396 177.300 0.063 0.000 1.240 186 P CA 0.062 63.201 63.100 0.065 0.000 0.791 186 P CB 0.484 32.216 31.700 0.054 0.000 0.978 187 G N 0.926 109.755 108.800 0.048 0.000 2.655 187 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.680 187 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.680 187 G C -0.608 174.311 174.900 0.032 0.000 1.302 187 G CA -0.679 44.444 45.100 0.038 0.000 0.872 187 G HN 0.599 nan 8.290 nan 0.000 0.540 188 N N 0.565 119.273 118.700 0.013 0.000 2.699 188 N HA 0.291 5.030 4.740 -0.002 0.000 0.317 188 N C -0.045 175.443 175.510 -0.036 0.000 1.661 188 N CA -0.074 52.974 53.050 -0.003 0.000 0.979 188 N CB 1.148 39.628 38.487 -0.012 0.000 1.329 188 N HN 0.467 nan 8.380 nan 0.000 0.497 189 S N 0.841 116.533 115.700 -0.013 0.000 2.437 189 S HA 0.195 4.664 4.470 -0.002 0.000 0.304 189 S C 0.437 174.950 174.600 -0.145 0.000 1.167 189 S CA -0.202 57.947 58.200 -0.084 0.000 1.106 189 S CB 0.265 63.533 63.200 0.114 0.000 1.099 189 S HN 0.038 nan 8.310 nan 0.000 0.524 190 V N 5.002 124.708 119.914 -0.347 0.000 2.715 190 V HA 0.602 4.721 4.120 -0.002 0.000 0.310 190 V C -0.981 174.770 176.094 -0.570 0.000 1.054 190 V CA -0.721 61.420 62.300 -0.265 0.000 0.928 190 V CB 1.463 33.217 31.823 -0.115 0.000 1.007 190 V HN 0.725 nan 8.190 nan 0.000 0.437 191 Y N 2.058 122.373 120.300 0.026 0.000 2.553 191 Y HA 0.767 5.316 4.550 -0.002 0.000 0.347 191 Y C -0.090 175.797 175.900 -0.021 0.000 1.019 191 Y CA -0.943 57.138 58.100 -0.031 0.000 1.032 191 Y CB 2.036 40.455 38.460 -0.068 0.000 1.284 191 Y HN 0.911 nan 8.280 nan 0.000 0.466 192 H N -1.397 117.691 119.070 0.030 0.000 3.016 192 H HA 0.493 5.048 4.556 -0.002 0.000 0.362 192 H C -1.543 173.775 175.328 -0.015 0.000 1.233 192 H CA -1.387 54.638 56.048 -0.038 0.000 1.124 192 H CB 1.092 30.823 29.762 -0.051 0.000 1.850 192 H HN 0.512 nan 8.280 nan 0.000 0.549 193 F N 1.779 121.674 119.950 -0.092 0.000 2.608 193 F HA 0.197 4.723 4.527 -0.002 0.000 0.380 193 F C -0.037 175.737 175.800 -0.043 0.000 1.083 193 F CA 0.547 58.482 58.000 -0.108 0.000 1.266 193 F CB 0.418 39.372 39.000 -0.078 0.000 1.076 193 F HN 0.820 nan 8.300 nan 0.000 0.574 194 D N 4.730 124.675 120.400 -0.758 0.000 3.453 194 D HA 0.044 4.683 4.640 -0.002 0.000 0.312 194 D C -0.655 175.330 176.300 -0.524 0.000 1.349 194 D CA -0.400 53.297 54.000 -0.506 0.000 0.739 194 D CB -0.085 40.477 40.800 -0.397 0.000 1.312 194 D HN 0.540 nan 8.370 nan 0.000 0.628 195 K N 0.837 120.709 120.400 -0.881 0.000 2.489 195 K HA 0.163 4.482 4.320 -0.002 0.000 0.278 195 K C 0.535 176.998 176.600 -0.229 0.000 1.000 195 K CA -0.090 55.918 56.287 -0.466 0.000 1.012 195 K CB 0.504 32.745 32.500 -0.433 0.000 0.903 195 K HN 0.323 nan 8.250 nan 0.000 0.485 196 S N 2.400 118.020 115.700 -0.135 0.000 2.580 196 S HA 0.090 4.559 4.470 -0.002 0.000 0.266 196 S C 0.403 174.945 174.600 -0.097 0.000 1.354 196 S CA -0.158 57.972 58.200 -0.117 0.000 1.008 196 S CB 0.940 64.060 63.200 -0.133 0.000 0.898 196 S HN 0.745 nan 8.310 nan 0.000 0.555 197 T N -2.116 112.387 114.554 -0.086 0.000 2.768 197 T HA 0.502 4.851 4.350 -0.002 0.000 0.268 197 T C 1.349 176.009 174.700 -0.067 0.000 0.969 197 T CA -0.153 61.909 62.100 -0.063 0.000 1.008 197 T CB 0.491 69.330 68.868 -0.047 0.000 1.371 197 T HN 0.899 nan 8.240 nan 0.000 0.587 198 S N 0.143 115.812 115.700 -0.052 0.000 2.447 198 S HA -0.039 4.430 4.470 -0.002 0.000 0.233 198 S C 1.769 176.339 174.600 -0.050 0.000 1.006 198 S CA 1.024 59.191 58.200 -0.055 0.000 0.957 198 S CB -0.780 62.394 63.200 -0.044 0.000 0.773 198 S HN 0.997 nan 8.310 nan 0.000 0.507 199 S N -1.393 114.283 115.700 -0.040 0.000 2.632 199 S HA 0.341 4.810 4.470 -0.002 0.000 0.237 199 S C 0.208 174.800 174.600 -0.013 0.000 1.037 199 S CA -0.139 58.049 58.200 -0.019 0.000 1.009 199 S CB -0.166 63.029 63.200 -0.009 0.000 0.974 199 S HN 0.535 nan 8.310 nan 0.000 0.544 200 C N 1.305 120.577 119.300 -0.046 0.000 2.340 200 C HA 0.657 5.116 4.460 -0.002 0.000 0.323 200 C C 1.395 176.303 174.990 -0.136 0.000 1.260 200 C CA -0.961 58.019 59.018 -0.062 0.000 1.464 200 C CB -0.080 27.634 27.740 -0.044 0.000 2.156 200 C HN 0.696 nan 8.230 nan 0.000 0.476 201 I N 3.747 124.169 120.570 -0.246 0.000 2.584 201 I HA 0.154 4.323 4.170 -0.002 0.000 0.255 201 I C 0.748 176.748 176.117 -0.194 0.000 1.145 201 I CA 1.081 62.168 61.300 -0.355 0.000 1.462 201 I CB 0.217 37.763 38.000 -0.757 0.000 1.102 201 I HN 0.717 nan 8.210 nan 0.000 0.433 202 S N -1.927 113.702 115.700 -0.119 0.000 2.578 202 S HA 0.168 4.637 4.470 -0.002 0.000 0.285 202 S C 0.383 174.985 174.600 0.004 0.000 1.126 202 S CA -0.410 57.791 58.200 0.002 0.000 0.878 202 S CB 1.297 64.579 63.200 0.137 0.000 1.091 202 S HN 0.132 nan 8.310 nan 0.000 0.450 203 T N 2.824 117.391 114.554 0.022 0.000 3.055 203 T HA 0.141 4.490 4.350 -0.002 0.000 0.265 203 T C 0.450 175.188 174.700 0.063 0.000 1.111 203 T CA 0.682 62.815 62.100 0.055 0.000 1.118 203 T CB -0.302 68.642 68.868 0.127 0.000 0.909 203 T HN 0.587 nan 8.240 nan 0.000 0.501 204 N N 0.679 119.412 118.700 0.054 0.000 2.733 204 N HA 0.384 5.123 4.740 -0.002 0.000 0.271 204 N C 0.718 176.260 175.510 0.054 0.000 1.720 204 N CA -0.062 53.019 53.050 0.051 0.000 0.803 204 N CB 1.355 39.862 38.487 0.034 0.000 1.208 204 N HN 0.149 nan 8.380 nan 0.000 0.498 205 A N 0.438 123.301 122.820 0.071 0.000 2.024 205 A HA -0.069 4.250 4.320 -0.002 0.000 0.220 205 A C 1.655 179.222 177.584 -0.028 0.000 1.164 205 A CA 1.091 53.179 52.037 0.085 0.000 0.643 205 A CB -0.137 18.971 19.000 0.180 0.000 0.806 205 A HN 0.479 nan 8.150 nan 0.000 0.451 206 L N -1.067 120.165 121.223 0.015 0.000 2.667 206 L HA 0.286 4.625 4.340 -0.002 0.000 0.232 206 L C 0.099 176.973 176.870 0.007 0.000 1.138 206 L CA -0.369 54.473 54.840 0.004 0.000 0.921 206 L CB 0.191 42.274 42.059 0.040 0.000 1.180 206 L HN 0.295 nan 8.230 nan 0.000 0.487 207 L N 2.396 123.629 121.223 0.017 0.000 2.259 207 L HA 0.508 4.847 4.340 -0.002 0.000 0.288 207 L C -2.445 174.489 176.870 0.105 0.000 1.051 207 L CA -1.702 53.172 54.840 0.056 0.000 0.824 207 L CB 0.479 42.567 42.059 0.048 0.000 1.206 207 L HN -0.209 nan 8.230 nan 0.000 0.429 208 P HA 0.097 nan 4.420 nan 0.000 0.274 208 P C -1.049 176.388 177.300 0.229 0.000 1.237 208 P CA -0.372 62.809 63.100 0.135 0.000 0.793 208 P CB 0.525 32.289 31.700 0.107 0.000 0.977 209 D N 2.672 123.226 120.400 0.258 0.000 2.390 209 D HA 0.021 4.660 4.640 -0.002 0.000 0.249 209 D C -1.390 175.025 176.300 0.192 0.000 1.144 209 D CA -1.583 52.582 54.000 0.275 0.000 0.880 209 D CB 0.918 42.022 40.800 0.506 0.000 1.182 209 D HN 0.165 nan 8.370 nan 0.000 0.451 210 P HA -0.132 nan 4.420 nan 0.000 0.222 210 P C 1.285 178.575 177.300 -0.017 0.000 1.153 210 P CA 0.738 63.871 63.100 0.055 0.000 0.798 210 P CB 0.029 31.751 31.700 0.037 0.000 0.796 211 Y N 1.645 121.778 120.300 -0.278 0.000 2.184 211 Y HA -0.092 4.457 4.550 -0.001 0.000 0.290 211 Y C 2.656 178.487 175.900 -0.114 0.000 1.129 211 Y CA 1.744 59.633 58.100 -0.352 0.000 1.144 211 Y CB -0.448 37.463 38.460 -0.915 0.000 0.995 211 Y HN -0.119 nan 8.280 nan 0.000 0.513 212 E N -0.095 120.198 120.200 0.154 0.000 2.110 212 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 212 E C 2.181 178.760 176.600 -0.035 0.000 0.988 212 E CA 1.583 58.001 56.400 0.029 0.000 0.804 212 E CB -0.226 29.583 29.700 0.182 0.000 0.745 212 E HN 0.597 nan 8.360 nan 0.000 0.458 213 S N -0.327 115.382 115.700 0.016 0.000 2.423 213 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 213 S C 2.001 176.590 174.600 -0.018 0.000 1.014 213 S CA 1.240 59.452 58.200 0.021 0.000 0.965 213 S CB -0.239 62.993 63.200 0.053 0.000 0.785 213 S HN 0.425 nan 8.310 nan 0.000 0.495 214 E N 1.321 121.471 120.200 -0.083 0.000 2.427 214 E HA 0.136 4.485 4.350 -0.002 0.000 0.196 214 E C 1.950 178.482 176.600 -0.114 0.000 1.028 214 E CA 0.670 57.011 56.400 -0.099 0.000 0.864 214 E CB -0.514 29.105 29.700 -0.134 0.000 0.813 214 E HN 0.824 nan 8.360 nan 0.000 0.514 215 R N -1.246 119.166 120.500 -0.146 0.000 2.369 215 R HA 0.257 4.596 4.340 -0.002 0.000 0.210 215 R C 0.460 176.728 176.300 -0.054 0.000 0.881 215 R CA 0.739 56.755 56.100 -0.140 0.000 1.031 215 R CB 1.449 31.584 30.300 -0.275 0.000 1.184 215 R HN 0.386 nan 8.270 nan 0.000 0.581 216 V N -1.925 117.977 119.914 -0.019 0.000 3.078 216 V HA 0.676 4.795 4.120 -0.002 0.000 0.311 216 V C -1.304 174.866 176.094 0.126 0.000 1.138 216 V CA -1.306 60.995 62.300 0.001 0.000 1.007 216 V CB 1.702 33.474 31.823 -0.085 0.000 1.045 216 V HN 0.211 nan 8.190 nan 0.000 0.432 217 Y N 0.024 120.348 120.300 0.039 0.000 2.644 217 Y HA 0.921 5.470 4.550 -0.002 0.000 0.338 217 Y C -1.203 174.756 175.900 0.098 0.000 1.119 217 Y CA -1.526 56.599 58.100 0.042 0.000 1.060 217 Y CB 1.635 40.106 38.460 0.017 0.000 1.294 217 Y HN 0.527 nan 8.280 nan 0.000 0.472 218 V N 1.935 121.968 119.914 0.198 0.000 2.483 218 V HA 0.926 5.045 4.120 -0.002 0.000 0.295 218 V C -0.073 176.140 176.094 0.198 0.000 1.035 218 V CA 0.074 62.454 62.300 0.132 0.000 0.896 218 V CB 0.645 32.514 31.823 0.077 0.000 0.986 218 V HN 1.178 nan 8.190 nan 0.000 0.447 219 A N 3.140 126.064 122.820 0.172 0.000 2.567 219 A HA 0.685 5.004 4.320 -0.002 0.000 0.289 219 A C -0.528 177.121 177.584 0.108 0.000 1.177 219 A CA -0.691 51.381 52.037 0.058 0.000 0.694 219 A CB 1.065 19.957 19.000 -0.181 0.000 1.292 219 A HN 0.750 nan 8.150 nan 0.000 0.425 220 E N 0.845 121.067 120.200 0.038 0.000 2.415 220 E HA 0.255 4.604 4.350 -0.002 0.000 0.263 220 E C 0.340 177.048 176.600 0.180 0.000 0.995 220 E CA 0.176 56.620 56.400 0.073 0.000 0.915 220 E CB 0.435 30.151 29.700 0.028 0.000 0.951 220 E HN 0.612 nan 8.360 nan 0.000 0.449 221 S N 3.382 119.185 115.700 0.173 0.000 2.569 221 S HA -0.003 4.466 4.470 -0.002 0.000 0.274 221 S C 1.250 175.947 174.600 0.163 0.000 1.353 221 S CA -0.329 57.979 58.200 0.180 0.000 1.023 221 S CB 0.420 63.626 63.200 0.010 0.000 0.876 221 S HN 0.604 nan 8.310 nan 0.000 0.540 222 L N 2.897 124.220 121.223 0.166 0.000 2.509 222 L HA 0.248 4.586 4.340 -0.002 0.000 0.222 222 L C 0.386 177.269 176.870 0.022 0.000 1.123 222 L CA 0.217 55.116 54.840 0.098 0.000 0.856 222 L CB -0.232 41.896 42.059 0.116 0.000 0.985 222 L HN 0.576 nan 8.230 nan 0.000 0.456 223 I N 0.069 120.627 120.570 -0.020 0.000 2.471 223 I HA -0.045 4.124 4.170 -0.002 0.000 0.286 223 I C 0.999 177.092 176.117 -0.040 0.000 1.079 223 I CA 0.148 61.419 61.300 -0.048 0.000 1.398 223 I CB 1.065 39.005 38.000 -0.101 0.000 1.403 223 I HN -0.041 nan 8.210 nan 0.000 0.530 224 S N 4.084 119.769 115.700 -0.025 0.000 2.544 224 S HA -0.014 4.455 4.470 -0.002 0.000 0.290 224 S C 0.902 175.479 174.600 -0.038 0.000 1.276 224 S CA 0.282 58.471 58.200 -0.018 0.000 1.075 224 S CB -0.019 63.179 63.200 -0.002 0.000 0.849 224 S HN 0.805 nan 8.310 nan 0.000 0.494 225 S N 2.036 117.714 115.700 -0.037 0.000 3.490 225 S HA -0.217 4.252 4.470 -0.002 0.000 0.301 225 S C 0.562 175.098 174.600 -0.108 0.000 1.233 225 S CA 0.712 58.881 58.200 -0.051 0.000 0.914 225 S CB -1.631 61.549 63.200 -0.033 0.000 1.047 225 S HN 1.096 nan 8.310 nan 0.000 0.602 226 A N -0.143 122.605 122.820 -0.120 0.000 2.470 226 A HA 0.651 4.970 4.320 -0.002 0.000 0.251 226 A C 1.566 179.071 177.584 -0.131 0.000 1.245 226 A CA 0.932 52.853 52.037 -0.194 0.000 0.932 226 A CB -0.302 18.563 19.000 -0.225 0.000 1.037 226 A HN 2.013 nan 8.150 nan 0.000 0.522 227 G N 0.188 108.945 108.800 -0.071 0.000 2.531 227 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.274 227 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.274 227 G C -0.127 174.769 174.900 -0.008 0.000 1.159 227 G CA 0.255 45.334 45.100 -0.036 0.000 0.969 227 G HN 0.563 nan 8.290 nan 0.000 0.554 228 E N 0.489 120.689 120.200 0.000 0.000 2.280 228 E HA 0.551 4.900 4.350 -0.002 0.000 0.264 228 E C 0.531 177.144 176.600 0.021 0.000 1.064 228 E CA 0.025 56.446 56.400 0.036 0.000 0.900 228 E CB 1.375 31.096 29.700 0.035 0.000 1.123 228 E HN 0.937 nan 8.360 nan 0.000 0.418 229 G N 0.362 109.211 108.800 0.081 0.000 2.766 229 G HA2 0.520 4.479 3.960 -0.002 0.000 0.288 229 G HA3 0.520 4.479 3.960 -0.002 0.000 0.288 229 G C -1.883 172.977 174.900 -0.067 0.000 1.408 229 G CA -0.634 44.435 45.100 -0.052 0.000 0.852 229 G HN 0.294 nan 8.290 nan 0.000 0.487 230 L N -0.288 120.747 121.223 -0.313 0.000 2.322 230 L HA 0.859 5.198 4.340 -0.002 0.000 0.281 230 L C -1.533 174.985 176.870 -0.586 0.000 1.014 230 L CA -0.816 53.854 54.840 -0.284 0.000 0.815 230 L CB 1.179 43.091 42.059 -0.245 0.000 1.247 230 L HN 0.353 nan 8.230 nan 0.000 0.421 231 F N 1.586 121.234 119.950 -0.503 0.000 2.563 231 F HA 0.552 5.077 4.527 -0.002 0.000 0.316 231 F C 0.300 175.800 175.800 -0.500 0.000 1.076 231 F CA -0.649 56.993 58.000 -0.596 0.000 0.921 231 F CB 2.159 40.541 39.000 -1.029 0.000 1.209 231 F HN 0.512 nan 8.300 nan 0.000 0.462 232 S N 1.204 116.845 115.700 -0.099 0.000 2.548 232 S HA 0.261 4.730 4.470 -0.002 0.000 0.277 232 S C 0.583 175.277 174.600 0.156 0.000 1.315 232 S CA -0.718 57.475 58.200 -0.012 0.000 1.050 232 S CB 1.316 64.510 63.200 -0.011 0.000 0.918 232 S HN 0.764 nan 8.310 nan 0.000 0.497 233 K N 0.648 121.157 120.400 0.181 0.000 2.305 233 K HA 0.137 4.456 4.320 -0.002 0.000 0.199 233 K C 0.457 177.121 176.600 0.106 0.000 1.047 233 K CA 0.696 57.124 56.287 0.236 0.000 0.976 233 K CB 0.055 32.648 32.500 0.153 0.000 0.765 233 K HN 0.749 nan 8.250 nan 0.000 0.474 234 V N -3.727 116.220 119.914 0.055 0.000 3.159 234 V HA 0.667 4.786 4.120 -0.002 0.000 0.308 234 V C -1.017 175.086 176.094 0.015 0.000 1.190 234 V CA -1.569 60.745 62.300 0.024 0.000 1.037 234 V CB 1.513 33.335 31.823 -0.002 0.000 1.060 234 V HN -0.069 nan 8.190 nan 0.000 0.437 235 A N 1.505 124.332 122.820 0.011 0.000 2.409 235 A HA 0.802 5.121 4.320 -0.002 0.000 0.262 235 A C 0.041 177.625 177.584 0.000 0.000 1.113 235 A CA 0.219 52.260 52.037 0.007 0.000 0.790 235 A CB 0.361 19.366 19.000 0.009 0.000 1.046 235 A HN 2.245 nan 8.150 nan 0.000 0.496 236 V N 0.227 120.139 119.914 -0.003 0.000 3.102 236 V HA 0.967 5.085 4.120 -0.002 0.000 0.312 236 V C 0.472 176.569 176.094 0.004 0.000 1.135 236 V CA -0.235 62.065 62.300 0.000 0.000 1.022 236 V CB 1.215 33.035 31.823 -0.006 0.000 1.056 236 V HN 1.277 nan 8.190 nan 0.000 0.436 237 G N 0.546 109.353 108.800 0.013 0.000 2.588 237 G HA2 0.645 4.604 3.960 -0.002 0.000 0.281 237 G HA3 0.645 4.604 3.960 -0.002 0.000 0.281 237 G C -2.646 172.264 174.900 0.015 0.000 1.236 237 G CA -1.505 43.603 45.100 0.014 0.000 0.969 237 G HN 0.763 nan 8.290 nan 0.000 0.504 238 P HA 0.033 nan 4.420 nan 0.000 0.269 238 P C -0.243 177.076 177.300 0.032 0.000 1.217 238 P CA -0.042 63.068 63.100 0.017 0.000 0.783 238 P CB 0.370 32.079 31.700 0.016 0.000 0.898 239 N N -2.579 116.142 118.700 0.035 0.000 2.776 239 N HA -0.112 4.627 4.740 -0.002 0.000 0.250 239 N C -0.701 174.858 175.510 0.082 0.000 1.112 239 N CA 1.055 54.139 53.050 0.057 0.000 0.733 239 N CB -2.334 36.188 38.487 0.059 0.000 1.097 239 N HN 0.411 nan 8.380 nan 0.000 0.558 240 T N 0.892 115.487 114.554 0.069 0.000 2.767 240 T HA 0.400 4.749 4.350 -0.002 0.000 0.288 240 T C 0.799 175.562 174.700 0.105 0.000 0.963 240 T CA -0.449 61.709 62.100 0.097 0.000 1.019 240 T CB 2.152 71.058 68.868 0.063 0.000 0.923 240 T HN -0.071 nan 8.240 nan 0.000 0.468 241 V N 5.760 125.785 119.914 0.184 0.000 2.521 241 V HA 0.087 4.206 4.120 -0.002 0.000 0.286 241 V C 0.861 177.027 176.094 0.120 0.000 1.034 241 V CA 0.127 62.518 62.300 0.151 0.000 1.045 241 V CB 0.757 32.717 31.823 0.228 0.000 0.974 241 V HN 0.885 nan 8.190 nan 0.000 0.480 242 M N 2.580 122.144 119.600 -0.061 0.000 2.638 242 M HA 0.250 4.729 4.480 -0.002 0.000 0.256 242 M C 0.652 176.793 176.300 -0.264 0.000 1.282 242 M CA 0.655 55.875 55.300 -0.133 0.000 1.155 242 M CB 0.609 33.132 32.600 -0.129 0.000 1.345 242 M HN 0.670 nan 8.290 nan 0.000 0.523 243 S N -0.757 114.695 115.700 -0.413 0.000 2.565 243 S HA 0.687 5.156 4.470 -0.002 0.000 0.269 243 S C -1.964 172.249 174.600 -0.644 0.000 1.153 243 S CA -0.629 57.280 58.200 -0.485 0.000 0.835 243 S CB 1.102 64.172 63.200 -0.218 0.000 1.122 243 S HN 0.094 nan 8.310 nan 0.000 0.462 244 F N 1.605 121.571 119.950 0.027 0.000 2.469 244 F HA 0.729 5.255 4.527 -0.001 0.000 0.332 244 F C 0.554 176.335 175.800 -0.031 0.000 1.103 244 F CA -0.806 57.180 58.000 -0.023 0.000 0.979 244 F CB 2.030 41.022 39.000 -0.014 0.000 1.137 244 F HN 0.686 nan 8.300 nan 0.000 0.463 245 A N 3.244 126.166 122.820 0.170 0.000 2.540 245 A HA 0.446 4.765 4.320 -0.002 0.000 0.340 245 A C -0.752 176.802 177.584 -0.050 0.000 1.424 245 A CA -0.490 51.598 52.037 0.086 0.000 0.940 245 A CB -0.114 18.954 19.000 0.113 0.000 1.149 245 A HN 0.723 nan 8.150 nan 0.000 0.505 246 N N 1.300 119.885 118.700 -0.192 0.000 2.443 246 N HA 0.807 5.546 4.740 -0.002 0.000 0.293 246 N C 0.045 175.364 175.510 -0.318 0.000 1.159 246 N CA 0.593 53.431 53.050 -0.352 0.000 0.904 246 N CB 1.778 39.775 38.487 -0.817 0.000 1.214 246 N HN 0.766 nan 8.380 nan 0.000 0.513 247 G N -0.680 107.932 108.800 -0.312 0.000 2.430 247 G HA2 0.351 4.310 3.960 -0.002 0.000 0.300 247 G HA3 0.351 4.310 3.960 -0.002 0.000 0.300 247 G C -1.015 173.723 174.900 -0.270 0.000 1.330 247 G CA -0.239 44.649 45.100 -0.354 0.000 0.813 247 G HN 0.751 nan 8.290 nan 0.000 0.487 248 V N -1.732 118.035 119.914 -0.246 0.000 3.237 248 V HA 0.675 4.794 4.120 -0.002 0.000 0.305 248 V C 0.155 176.163 176.094 -0.143 0.000 1.096 248 V CA -0.505 61.692 62.300 -0.171 0.000 1.130 248 V CB 0.768 32.513 31.823 -0.130 0.000 1.048 248 V HN 0.716 nan 8.190 nan 0.000 0.484 249 R N 3.591 124.022 120.500 -0.114 0.000 2.275 249 R HA 0.723 5.062 4.340 -0.002 0.000 0.326 249 R C -0.269 175.973 176.300 -0.097 0.000 0.973 249 R CA -0.325 55.712 56.100 -0.104 0.000 0.854 249 R CB 1.224 31.477 30.300 -0.080 0.000 1.156 249 R HN 0.926 nan 8.270 nan 0.000 0.487 250 I N -1.814 118.685 120.570 -0.119 0.000 3.206 250 I HA 0.629 4.798 4.170 -0.002 0.000 0.313 250 I C 0.139 176.172 176.117 -0.141 0.000 1.103 250 I CA -1.065 60.168 61.300 -0.112 0.000 0.985 250 I CB 2.287 40.221 38.000 -0.110 0.000 1.240 250 I HN 0.366 nan 8.210 nan 0.000 0.464 251 T N -2.062 112.425 114.554 -0.111 0.000 2.899 251 T HA 0.322 4.670 4.350 -0.002 0.000 0.284 251 T C 0.933 175.555 174.700 -0.129 0.000 1.004 251 T CA -0.314 61.728 62.100 -0.095 0.000 1.043 251 T CB 0.815 69.664 68.868 -0.031 0.000 1.013 251 T HN 0.622 nan 8.240 nan 0.000 0.518 252 H N 1.179 120.217 119.070 -0.054 0.000 2.421 252 H HA -0.099 4.456 4.556 -0.002 0.000 0.298 252 H C 2.842 178.128 175.328 -0.072 0.000 1.087 252 H CA 2.092 58.102 56.048 -0.063 0.000 1.330 252 H CB -0.529 29.204 29.762 -0.049 0.000 1.388 252 H HN 0.885 nan 8.280 nan 0.000 0.526 253 Q N 1.651 121.481 119.800 0.051 0.000 2.061 253 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 253 Q C 2.124 178.102 176.000 -0.037 0.000 0.984 253 Q CA 1.930 57.734 55.803 0.001 0.000 0.846 253 Q CB -0.665 28.072 28.738 -0.003 0.000 0.902 253 Q HN 0.738 nan 8.270 nan 0.000 0.421 254 E N -0.491 119.679 120.200 -0.050 0.000 2.058 254 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 254 E C 2.023 178.564 176.600 -0.099 0.000 0.997 254 E CA 1.501 57.859 56.400 -0.071 0.000 0.801 254 E CB -0.075 29.582 29.700 -0.072 0.000 0.746 254 E HN 0.441 nan 8.360 nan 0.000 0.450 255 V N 1.449 121.292 119.914 -0.119 0.000 2.379 255 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 255 V C 1.734 177.703 176.094 -0.208 0.000 1.044 255 V CA 2.020 64.220 62.300 -0.167 0.000 1.036 255 V CB -0.436 31.279 31.823 -0.179 0.000 0.664 255 V HN 0.267 nan 8.190 nan 0.000 0.453 256 D N 0.064 120.374 120.400 -0.151 0.000 2.183 256 D HA -0.074 4.565 4.640 -0.002 0.000 0.203 256 D C 2.229 178.431 176.300 -0.163 0.000 0.969 256 D CA 1.241 55.140 54.000 -0.168 0.000 0.842 256 D CB -0.145 40.606 40.800 -0.082 0.000 0.957 256 D HN 0.346 nan 8.370 nan 0.000 0.484 257 S N 0.050 115.678 115.700 -0.120 0.000 2.607 257 S HA 0.007 4.476 4.470 -0.002 0.000 0.224 257 S C 0.893 175.429 174.600 -0.107 0.000 0.969 257 S CA -0.034 58.109 58.200 -0.095 0.000 0.927 257 S CB 0.090 63.250 63.200 -0.066 0.000 0.772 257 S HN 0.339 nan 8.310 nan 0.000 0.533 258 R N 0.576 120.985 120.500 -0.152 0.000 2.888 258 R HA 0.522 4.861 4.340 -0.002 0.000 0.266 258 R C -1.542 174.643 176.300 -0.192 0.000 1.020 258 R CA -0.859 55.157 56.100 -0.140 0.000 0.963 258 R CB 0.565 30.794 30.300 -0.118 0.000 1.197 258 R HN -0.100 nan 8.270 nan 0.000 0.481 259 D N 0.233 120.562 120.400 -0.119 0.000 2.488 259 D HA -0.044 4.595 4.640 -0.002 0.000 0.238 259 D C 0.260 176.505 176.300 -0.091 0.000 1.138 259 D CA 0.307 54.262 54.000 -0.075 0.000 0.873 259 D CB 0.454 41.252 40.800 -0.004 0.000 1.183 259 D HN 0.461 nan 8.370 nan 0.000 0.458 260 W N 2.841 124.117 121.300 -0.040 0.000 2.313 260 W HA -0.277 4.382 4.660 -0.001 0.000 0.293 260 W C 2.358 178.875 176.519 -0.003 0.000 1.216 260 W CA 0.852 58.170 57.345 -0.046 0.000 1.223 260 W CB -0.189 29.226 29.460 -0.074 0.000 1.138 260 W HN 0.603 nan 8.180 nan 0.000 0.535 261 A N -0.415 122.543 122.820 0.229 0.000 2.032 261 A HA -0.183 4.136 4.320 -0.002 0.000 0.221 261 A C 1.810 179.466 177.584 0.120 0.000 1.165 261 A CA 1.407 53.542 52.037 0.164 0.000 0.645 261 A CB -0.759 18.305 19.000 0.107 0.000 0.807 261 A HN 0.368 nan 8.150 nan 0.000 0.453 262 L N -0.946 120.318 121.223 0.067 0.000 2.607 262 L HA 0.118 4.457 4.340 -0.002 0.000 0.228 262 L C 0.459 177.338 176.870 0.016 0.000 1.123 262 L CA 0.053 54.907 54.840 0.023 0.000 0.890 262 L CB -0.077 41.968 42.059 -0.025 0.000 1.103 262 L HN 0.260 nan 8.230 nan 0.000 0.468 263 N N 0.130 118.866 118.700 0.061 0.000 2.401 263 N HA 0.127 4.866 4.740 -0.002 0.000 0.264 263 N C 1.423 177.085 175.510 0.254 0.000 1.238 263 N CA 0.169 53.239 53.050 0.034 0.000 0.889 263 N CB 1.127 39.438 38.487 -0.293 0.000 1.196 263 N HN 0.118 nan 8.380 nan 0.000 0.511 264 G N 0.298 109.249 108.800 0.251 0.000 2.464 264 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.217 264 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.217 264 G C 1.298 176.344 174.900 0.243 0.000 1.138 264 G CA 0.342 45.633 45.100 0.319 0.000 0.793 264 G HN 0.221 nan 8.290 nan 0.000 0.539 265 N N 0.233 119.012 118.700 0.133 0.000 2.184 265 N HA 0.047 4.786 4.740 -0.002 0.000 0.206 265 N C 0.349 175.857 175.510 -0.004 0.000 1.151 265 N CA 0.206 53.293 53.050 0.063 0.000 0.878 265 N CB 0.722 39.230 38.487 0.035 0.000 1.014 265 N HN 0.298 nan 8.380 nan 0.000 0.512 266 T N 0.251 114.808 114.554 0.005 0.000 2.901 266 T HA 0.380 4.729 4.350 -0.002 0.000 0.301 266 T C 0.012 174.662 174.700 -0.084 0.000 1.012 266 T CA -0.437 61.628 62.100 -0.057 0.000 1.135 266 T CB 1.543 70.369 68.868 -0.069 0.000 0.936 266 T HN -0.023 nan 8.240 nan 0.000 0.539 267 L N 2.597 123.729 121.223 -0.151 0.000 2.406 267 L HA 0.582 4.920 4.340 -0.002 0.000 0.272 267 L C 0.017 176.774 176.870 -0.188 0.000 0.980 267 L CA -0.472 54.230 54.840 -0.230 0.000 0.831 267 L CB 2.094 43.950 42.059 -0.339 0.000 1.253 267 L HN 0.841 nan 8.230 nan 0.000 0.406 268 S N 3.343 118.967 115.700 -0.127 0.000 2.533 268 S HA 0.205 4.674 4.470 -0.002 0.000 0.282 268 S C 0.721 175.281 174.600 -0.066 0.000 1.304 268 S CA -0.134 58.035 58.200 -0.051 0.000 1.063 268 S CB 0.447 63.716 63.200 0.115 0.000 0.881 268 S HN 0.742 nan 8.310 nan 0.000 0.493 269 L N 4.549 125.745 121.223 -0.045 0.000 2.269 269 L HA 0.417 4.756 4.340 -0.002 0.000 0.200 269 L C 0.230 177.121 176.870 0.034 0.000 1.069 269 L CA 1.510 56.338 54.840 -0.020 0.000 0.804 269 L CB -0.162 41.879 42.059 -0.031 0.000 0.987 269 L HN 0.888 nan 8.230 nan 0.000 0.468 270 D N -3.751 116.694 120.400 0.075 0.000 3.103 270 D HA 0.119 4.758 4.640 -0.002 0.000 0.337 270 D C 0.448 176.852 176.300 0.173 0.000 1.356 270 D CA -0.445 53.611 54.000 0.094 0.000 0.951 270 D CB -0.162 40.675 40.800 0.062 0.000 1.438 270 D HN -0.232 nan 8.370 nan 0.000 0.562 271 E N -0.979 119.277 120.200 0.095 0.000 2.418 271 E HA 0.020 4.369 4.350 -0.002 0.000 0.197 271 E C 1.262 177.938 176.600 0.127 0.000 1.026 271 E CA 1.424 57.850 56.400 0.042 0.000 0.862 271 E CB -0.010 29.682 29.700 -0.013 0.000 0.799 271 E HN 0.683 nan 8.360 nan 0.000 0.518 272 E N 0.163 120.462 120.200 0.165 0.000 2.434 272 E HA 0.082 4.431 4.350 -0.002 0.000 0.207 272 E C 0.709 177.372 176.600 0.106 0.000 0.929 272 E CA 0.318 56.805 56.400 0.145 0.000 1.001 272 E CB 0.410 30.149 29.700 0.065 0.000 1.016 272 E HN 0.012 nan 8.360 nan 0.000 0.502 273 T N 0.175 114.753 114.554 0.040 0.000 2.861 273 T HA 0.601 4.950 4.350 -0.002 0.000 0.287 273 T C -0.847 173.695 174.700 -0.263 0.000 1.003 273 T CA -0.399 61.637 62.100 -0.107 0.000 0.977 273 T CB 1.856 70.692 68.868 -0.053 0.000 0.996 273 T HN 0.124 nan 8.240 nan 0.000 0.448 274 V N 4.029 123.736 119.914 -0.345 0.000 2.555 274 V HA 0.482 4.601 4.120 -0.002 0.000 0.302 274 V C -0.411 175.559 176.094 -0.207 0.000 1.038 274 V CA -0.990 61.113 62.300 -0.329 0.000 0.887 274 V CB 1.762 33.343 31.823 -0.402 0.000 0.991 274 V HN 0.726 nan 8.190 nan 0.000 0.434 275 I N 3.773 124.236 120.570 -0.179 0.000 2.353 275 I HA 0.485 4.654 4.170 -0.002 0.000 0.293 275 I C -0.254 175.764 176.117 -0.165 0.000 0.992 275 I CA 0.115 61.317 61.300 -0.163 0.000 1.268 275 I CB 1.393 39.301 38.000 -0.153 0.000 1.387 275 I HN 0.686 nan 8.210 nan 0.000 0.478 276 D N 4.911 125.212 120.400 -0.166 0.000 2.601 276 D HA 0.492 5.131 4.640 -0.002 0.000 0.230 276 D C -1.197 174.989 176.300 -0.190 0.000 1.106 276 D CA -0.300 53.611 54.000 -0.149 0.000 0.873 276 D CB 2.546 43.273 40.800 -0.121 0.000 1.515 276 D HN 0.093 nan 8.370 nan 0.000 0.468 277 V N 4.399 124.206 119.914 -0.177 0.000 2.276 277 V HA 0.378 4.497 4.120 -0.002 0.000 0.268 277 V C -2.133 173.902 176.094 -0.098 0.000 1.032 277 V CA -1.223 60.934 62.300 -0.239 0.000 0.810 277 V CB 0.917 32.491 31.823 -0.416 0.000 1.060 277 V HN 0.436 nan 8.190 nan 0.000 0.446 278 P HA 0.250 nan 4.420 nan 0.000 0.276 278 P C -0.086 177.203 177.300 -0.019 0.000 1.244 278 P CA -0.415 62.675 63.100 -0.016 0.000 0.801 278 P CB 0.923 32.616 31.700 -0.012 0.000 1.006 279 E N 2.207 122.387 120.200 -0.033 0.000 2.568 279 E HA -0.067 4.282 4.350 -0.002 0.000 0.262 279 E C -1.454 175.016 176.600 -0.217 0.000 0.961 279 E CA -0.373 55.995 56.400 -0.053 0.000 0.945 279 E CB -0.065 29.629 29.700 -0.010 0.000 0.924 279 E HN 0.418 nan 8.360 nan 0.000 0.467 280 P HA 0.069 nan 4.420 nan 0.000 0.263 280 P C 0.135 177.467 177.300 0.054 0.000 1.448 280 P CA 0.181 63.248 63.100 -0.054 0.000 0.983 280 P CB -0.048 31.576 31.700 -0.126 0.000 1.481 281 Y N 1.437 121.776 120.300 0.064 0.000 2.583 281 Y HA -0.046 4.503 4.550 -0.002 0.000 0.293 281 Y C 2.196 178.117 175.900 0.034 0.000 1.157 281 Y CA 0.117 58.233 58.100 0.027 0.000 1.315 281 Y CB -0.430 37.911 38.460 -0.198 0.000 1.021 281 Y HN 0.115 nan 8.280 nan 0.000 0.536 282 N N -0.511 118.260 118.700 0.120 0.000 2.521 282 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 282 N C -0.343 175.157 175.510 -0.016 0.000 1.146 282 N CA 0.604 53.690 53.050 0.061 0.000 0.893 282 N CB -0.485 37.973 38.487 -0.048 0.000 0.975 282 N HN 0.343 nan 8.380 nan 0.000 0.451 283 H N 0.377 119.557 119.070 0.184 0.000 2.489 283 H HA 0.199 4.754 4.556 -0.002 0.000 0.322 283 H C 0.971 176.424 175.328 0.208 0.000 1.091 283 H CA -0.634 55.512 56.048 0.163 0.000 1.291 283 H CB 2.674 32.498 29.762 0.104 0.000 1.436 283 H HN -0.182 nan 8.280 nan 0.000 0.480 284 V N 2.855 122.935 119.914 0.277 0.000 2.594 284 V HA -0.252 3.867 4.120 -0.002 0.000 0.253 284 V C 2.271 178.476 176.094 0.185 0.000 1.069 284 V CA 2.223 64.654 62.300 0.218 0.000 1.082 284 V CB -0.528 31.384 31.823 0.148 0.000 0.680 284 V HN 0.773 nan 8.190 nan 0.000 0.469 285 S N -0.465 115.346 115.700 0.185 0.000 2.515 285 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 285 S C 1.696 176.385 174.600 0.149 0.000 0.987 285 S CA 0.902 59.180 58.200 0.131 0.000 0.936 285 S CB -0.126 63.126 63.200 0.087 0.000 0.766 285 S HN 0.548 nan 8.310 nan 0.000 0.528 286 K N -0.569 119.967 120.400 0.226 0.000 2.370 286 K HA 0.365 4.684 4.320 -0.002 0.000 0.194 286 K C -0.586 176.264 176.600 0.418 0.000 1.070 286 K CA 0.102 56.555 56.287 0.277 0.000 0.998 286 K CB 0.495 33.148 32.500 0.256 0.000 0.911 286 K HN 0.508 nan 8.250 nan 0.000 0.533 287 Y N -0.277 120.161 120.300 0.230 0.000 2.323 287 Y HA 0.236 4.784 4.550 -0.002 0.000 0.322 287 Y C -0.739 175.255 175.900 0.157 0.000 1.133 287 Y CA -1.655 56.540 58.100 0.159 0.000 1.093 287 Y CB 1.141 39.670 38.460 0.116 0.000 1.203 287 Y HN 0.122 nan 8.280 nan 0.000 0.427 288 C N 2.746 121.776 119.300 -0.450 0.000 3.596 288 C HA 0.706 5.165 4.460 -0.002 0.000 0.268 288 C C 1.677 176.447 174.990 -0.367 0.000 1.912 288 C CA 0.349 59.196 59.018 -0.284 0.000 1.721 288 C CB -0.514 27.198 27.740 -0.047 0.000 3.328 288 C HN 0.942 nan 8.230 nan 0.000 0.500 289 A N 2.088 124.456 122.820 -0.754 0.000 1.933 289 A HA 0.293 4.612 4.320 -0.002 0.000 0.218 289 A C 1.282 178.863 177.584 -0.006 0.000 1.175 289 A CA 1.896 53.781 52.037 -0.252 0.000 0.628 289 A CB -0.476 18.442 19.000 -0.138 0.000 0.814 289 A HN 1.232 nan 8.150 nan 0.000 0.444 290 S N -2.807 112.772 115.700 -0.203 0.000 2.627 290 S HA 0.719 5.187 4.470 -0.002 0.000 0.283 290 S C -0.302 174.414 174.600 0.193 0.000 1.127 290 S CA -0.639 57.597 58.200 0.060 0.000 0.863 290 S CB 1.449 64.569 63.200 -0.133 0.000 1.121 290 S HN 0.199 nan 8.310 nan 0.000 0.479 291 L N 0.668 121.977 121.223 0.143 0.000 3.259 291 L HA 0.377 4.716 4.340 -0.002 0.000 0.292 291 L C 2.022 178.819 176.870 -0.121 0.000 1.219 291 L CA -0.034 54.799 54.840 -0.013 0.000 1.035 291 L CB 0.080 42.114 42.059 -0.043 0.000 1.424 291 L HN 0.945 nan 8.230 nan 0.000 0.603 292 G N 0.411 109.244 108.800 0.055 0.000 2.448 292 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.219 292 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.219 292 G C 1.359 176.302 174.900 0.072 0.000 1.127 292 G CA 0.821 45.949 45.100 0.046 0.000 0.766 292 G HN 0.606 nan 8.290 nan 0.000 0.552 293 H N 0.075 119.183 119.070 0.063 0.000 2.561 293 H HA 0.142 4.697 4.556 -0.002 0.000 0.278 293 H C 1.387 176.752 175.328 0.061 0.000 1.014 293 H CA 0.929 57.009 56.048 0.054 0.000 1.211 293 H CB 0.031 29.810 29.762 0.028 0.000 1.365 293 H HN 0.187 nan 8.280 nan 0.000 0.594 294 K N 0.934 121.125 120.400 -0.348 0.000 2.393 294 K HA 0.268 4.587 4.320 -0.002 0.000 0.193 294 K C 0.664 177.201 176.600 -0.105 0.000 1.026 294 K CA 0.366 56.515 56.287 -0.230 0.000 1.064 294 K CB 0.447 32.782 32.500 -0.275 0.000 0.833 294 K HN 0.315 nan 8.250 nan 0.000 0.521 295 A N 2.412 125.194 122.820 -0.065 0.000 2.454 295 A HA 0.174 4.493 4.320 -0.002 0.000 0.260 295 A C 0.186 177.815 177.584 0.075 0.000 1.106 295 A CA -0.362 51.636 52.037 -0.064 0.000 0.780 295 A CB 0.087 19.033 19.000 -0.090 0.000 1.044 295 A HN 0.132 nan 8.150 nan 0.000 0.498 296 N N 0.601 119.276 118.700 -0.041 0.000 2.381 296 N HA 0.170 4.909 4.740 -0.002 0.000 0.254 296 N C -0.137 175.267 175.510 -0.176 0.000 1.264 296 N CA -0.012 53.004 53.050 -0.056 0.000 0.942 296 N CB 0.416 38.793 38.487 -0.183 0.000 1.190 296 N HN 0.860 nan 8.380 nan 0.000 0.495 297 H N -0.973 117.727 119.070 -0.617 0.000 2.525 297 H HA 0.407 4.962 4.556 -0.002 0.000 0.339 297 H C -0.692 174.342 175.328 -0.489 0.000 1.109 297 H CA 0.039 55.589 56.048 -0.831 0.000 1.352 297 H CB 0.669 29.744 29.762 -1.146 0.000 1.461 297 H HN 0.309 nan 8.280 nan 0.000 0.533 298 S N 3.732 118.570 115.700 -1.437 0.000 2.536 298 S HA 0.216 4.685 4.470 -0.002 0.000 0.271 298 S C -0.160 173.689 174.600 -1.253 0.000 1.134 298 S CA -0.757 56.788 58.200 -1.092 0.000 0.897 298 S CB 0.401 63.296 63.200 -0.508 0.000 1.094 298 S HN 0.640 nan 8.310 nan 0.000 0.473 299 F N 2.027 121.546 119.950 -0.719 0.000 2.661 299 F HA 0.106 4.632 4.527 -0.002 0.000 0.298 299 F C 1.856 177.286 175.800 -0.616 0.000 1.137 299 F CA 0.633 58.184 58.000 -0.749 0.000 1.454 299 F CB 0.410 38.595 39.000 -1.359 0.000 1.103 299 F HN 0.653 nan 8.300 nan 0.000 0.577 300 T N -0.694 113.707 114.554 -0.256 0.000 3.427 300 T HA 0.334 4.683 4.350 -0.002 0.000 0.306 300 T C -2.503 172.107 174.700 -0.149 0.000 1.733 300 T CA -1.954 60.078 62.100 -0.114 0.000 1.599 300 T CB 0.240 69.111 68.868 0.004 0.000 0.964 300 T HN -0.191 nan 8.240 nan 0.000 0.701 301 P HA 0.308 nan 4.420 nan 0.000 0.276 301 P C 0.043 177.262 177.300 -0.136 0.000 1.244 301 P CA -0.504 62.474 63.100 -0.204 0.000 0.801 301 P CB 1.034 32.596 31.700 -0.229 0.000 1.006 302 N N -0.363 118.252 118.700 -0.143 0.000 2.353 302 N HA 0.057 4.796 4.740 -0.002 0.000 0.185 302 N C -0.156 175.290 175.510 -0.106 0.000 1.098 302 N CA 0.075 53.060 53.050 -0.108 0.000 0.872 302 N CB -0.434 37.991 38.487 -0.104 0.000 0.970 302 N HN 0.211 nan 8.380 nan 0.000 0.467 303 C N 0.225 119.442 119.300 -0.138 0.000 2.971 303 C HA 0.780 5.239 4.460 -0.002 0.000 0.310 303 C C -0.281 174.619 174.990 -0.150 0.000 1.285 303 C CA -1.239 57.696 59.018 -0.138 0.000 1.593 303 C CB 1.128 28.761 27.740 -0.179 0.000 2.076 303 C HN 0.437 nan 8.230 nan 0.000 0.472 304 I N -1.424 119.072 120.570 -0.124 0.000 2.934 304 I HA 0.597 4.766 4.170 -0.002 0.000 0.306 304 I C -1.261 174.781 176.117 -0.125 0.000 1.110 304 I CA -0.833 60.401 61.300 -0.110 0.000 1.019 304 I CB 0.958 38.958 38.000 -0.002 0.000 1.227 304 I HN 0.584 nan 8.210 nan 0.000 0.434 305 Y N 1.399 121.723 120.300 0.040 0.000 2.425 305 Y HA 0.420 4.969 4.550 -0.002 0.000 0.331 305 Y C 0.036 175.982 175.900 0.077 0.000 1.157 305 Y CA 0.379 58.511 58.100 0.053 0.000 1.372 305 Y CB 0.599 39.085 38.460 0.043 0.000 1.253 305 Y HN 0.544 nan 8.280 nan 0.000 0.536 306 D N 1.727 122.296 120.400 0.282 0.000 2.661 306 D HA 0.325 4.964 4.640 -0.002 0.000 0.228 306 D C -0.740 175.715 176.300 0.258 0.000 1.183 306 D CA -0.691 53.448 54.000 0.232 0.000 0.844 306 D CB 1.443 42.373 40.800 0.216 0.000 1.555 306 D HN 0.257 nan 8.370 nan 0.000 0.453 307 M N 1.494 121.219 119.600 0.209 0.000 2.252 307 M HA 0.244 4.723 4.480 -0.002 0.000 0.333 307 M C -0.294 176.178 176.300 0.287 0.000 1.111 307 M CA 0.226 55.645 55.300 0.199 0.000 1.140 307 M CB -0.232 32.441 32.600 0.122 0.000 1.538 307 M HN 0.386 nan 8.290 nan 0.000 0.448 308 F N 0.843 120.865 119.950 0.119 0.000 2.615 308 F HA 0.504 5.030 4.527 -0.002 0.000 0.312 308 F C -1.280 174.527 175.800 0.011 0.000 1.119 308 F CA -0.835 57.239 58.000 0.124 0.000 0.979 308 F CB 1.408 40.575 39.000 0.278 0.000 1.266 308 F HN 0.197 nan 8.300 nan 0.000 0.444 309 V N 5.835 125.383 119.914 -0.610 0.000 2.334 309 V HA 0.300 4.419 4.120 -0.002 0.000 0.281 309 V C -0.478 175.323 176.094 -0.489 0.000 1.016 309 V CA -0.518 61.464 62.300 -0.531 0.000 0.832 309 V CB 0.867 32.079 31.823 -1.019 0.000 0.999 309 V HN 0.679 nan 8.190 nan 0.000 0.439 310 H N 8.135 127.096 119.070 -0.181 0.000 2.472 310 H HA 0.416 4.971 4.556 -0.002 0.000 0.338 310 H C -1.875 173.217 175.328 -0.394 0.000 1.133 310 H CA -2.032 53.870 56.048 -0.243 0.000 1.216 310 H CB 3.033 32.736 29.762 -0.100 0.000 1.497 310 H HN 0.313 nan 8.280 nan 0.000 0.500 311 P HA -0.062 nan 4.420 nan 0.000 0.225 311 P C 1.298 178.540 177.300 -0.097 0.000 1.156 311 P CA 0.842 63.671 63.100 -0.451 0.000 0.787 311 P CB 0.833 32.078 31.700 -0.759 0.000 0.802 312 R N -0.696 119.737 120.500 -0.111 0.000 2.087 312 R HA 0.124 4.463 4.340 -0.002 0.000 0.213 312 R C 2.175 178.279 176.300 -0.327 0.000 1.137 312 R CA 0.612 56.537 56.100 -0.291 0.000 1.022 312 R CB -0.429 29.495 30.300 -0.628 0.000 0.920 312 R HN 0.050 nan 8.270 nan 0.000 0.451 313 F N 0.838 120.755 119.950 -0.054 0.000 2.615 313 F HA 0.260 4.786 4.527 -0.002 0.000 0.297 313 F C 1.544 177.292 175.800 -0.086 0.000 1.124 313 F CA 0.297 58.169 58.000 -0.214 0.000 1.451 313 F CB 0.238 39.008 39.000 -0.384 0.000 1.103 313 F HN 0.407 nan 8.300 nan 0.000 0.569 314 G N 0.678 109.613 108.800 0.224 0.000 2.553 314 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.242 314 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.242 314 G C -2.818 172.179 174.900 0.162 0.000 1.277 314 G CA -0.933 44.333 45.100 0.276 0.000 0.910 314 G HN 0.003 nan 8.290 nan 0.000 0.576 315 P HA 0.488 nan 4.420 nan 0.000 0.275 315 P C 0.229 177.585 177.300 0.094 0.000 1.276 315 P CA 0.362 63.508 63.100 0.077 0.000 0.782 315 P CB -0.043 31.690 31.700 0.054 0.000 0.851 316 I N -0.328 120.328 120.570 0.144 0.000 3.631 316 I HA 0.656 4.825 4.170 -0.002 0.000 0.294 316 I C -0.567 175.661 176.117 0.184 0.000 1.154 316 I CA -1.563 59.816 61.300 0.133 0.000 1.092 316 I CB 1.662 39.736 38.000 0.125 0.000 1.367 316 I HN -0.082 nan 8.210 nan 0.000 0.470 317 K N 0.259 120.764 120.400 0.175 0.000 2.295 317 K HA 0.709 5.028 4.320 -0.002 0.000 0.239 317 K C -1.175 175.615 176.600 0.316 0.000 0.991 317 K CA -0.713 55.716 56.287 0.236 0.000 0.845 317 K CB 2.171 34.748 32.500 0.129 0.000 1.197 317 K HN 0.886 nan 8.250 nan 0.000 0.441 318 C N -0.930 118.572 119.300 0.337 0.000 2.913 318 C HA 0.694 5.153 4.460 -0.002 0.000 0.322 318 C C -0.296 174.793 174.990 0.166 0.000 1.292 318 C CA -1.111 58.036 59.018 0.215 0.000 1.649 318 C CB 0.090 27.910 27.740 0.132 0.000 2.139 318 C HN 0.746 nan 8.230 nan 0.000 0.475 319 I N 2.072 122.646 120.570 0.006 0.000 2.321 319 I HA 0.507 4.676 4.170 -0.002 0.000 0.291 319 I C 0.226 176.309 176.117 -0.057 0.000 0.998 319 I CA -0.045 61.215 61.300 -0.067 0.000 1.227 319 I CB 0.849 38.767 38.000 -0.137 0.000 1.368 319 I HN 0.747 nan 8.210 nan 0.000 0.466 320 R N 4.620 125.105 120.500 -0.025 0.000 2.599 320 R HA 0.462 4.801 4.340 -0.002 0.000 0.295 320 R C -0.432 175.857 176.300 -0.018 0.000 0.963 320 R CA -0.492 55.617 56.100 0.014 0.000 0.883 320 R CB 1.833 32.181 30.300 0.081 0.000 1.171 320 R HN 0.738 nan 8.270 nan 0.000 0.450 321 T N 1.296 115.843 114.554 -0.013 0.000 2.918 321 T HA 0.189 4.538 4.350 -0.002 0.000 0.302 321 T C 1.281 175.974 174.700 -0.011 0.000 1.045 321 T CA -0.595 61.488 62.100 -0.029 0.000 1.114 321 T CB 0.792 69.645 68.868 -0.025 0.000 0.965 321 T HN 0.594 nan 8.240 nan 0.000 0.540 322 L N 0.933 122.142 121.223 -0.023 0.000 2.477 322 L HA 0.284 4.623 4.340 -0.002 0.000 0.220 322 L C 1.369 178.237 176.870 -0.004 0.000 1.106 322 L CA 0.096 54.931 54.840 -0.008 0.000 0.851 322 L CB -0.232 41.817 42.059 -0.017 0.000 0.994 322 L HN 0.766 nan 8.230 nan 0.000 0.462 323 R N -1.049 119.445 120.500 -0.011 0.000 2.795 323 R HA 0.716 5.055 4.340 -0.002 0.000 0.268 323 R C -0.855 175.439 176.300 -0.010 0.000 1.041 323 R CA -0.683 55.412 56.100 -0.008 0.000 0.927 323 R CB 1.015 31.308 30.300 -0.011 0.000 1.235 323 R HN -0.183 nan 8.270 nan 0.000 0.463 324 A N 0.802 123.619 122.820 -0.005 0.000 2.498 324 A HA 0.433 4.752 4.320 -0.002 0.000 0.239 324 A C 0.363 177.939 177.584 -0.013 0.000 1.068 324 A CA -0.024 52.010 52.037 -0.005 0.000 0.766 324 A CB 0.121 19.120 19.000 -0.001 0.000 1.003 324 A HN 0.815 nan 8.150 nan 0.000 0.497 325 V N -1.902 118.003 119.914 -0.014 0.000 2.876 325 V HA 0.952 5.071 4.120 -0.002 0.000 0.312 325 V C -0.155 175.935 176.094 -0.006 0.000 1.085 325 V CA -0.046 62.242 62.300 -0.019 0.000 0.945 325 V CB 0.971 32.771 31.823 -0.038 0.000 1.017 325 V HN 1.389 nan 8.190 nan 0.000 0.428 326 E N 1.972 122.173 120.200 0.001 0.000 2.280 326 E HA 0.808 5.157 4.350 -0.002 0.000 0.264 326 E C 0.508 177.127 176.600 0.032 0.000 1.064 326 E CA -0.699 55.710 56.400 0.015 0.000 0.900 326 E CB 1.242 30.953 29.700 0.019 0.000 1.123 326 E HN 2.298 nan 8.360 nan 0.000 0.418 327 A N 1.320 124.165 122.820 0.042 0.000 2.540 327 A HA 0.368 4.687 4.320 -0.002 0.000 0.239 327 A C 0.485 178.135 177.584 0.111 0.000 1.061 327 A CA 0.812 52.893 52.037 0.073 0.000 0.758 327 A CB -0.241 18.794 19.000 0.057 0.000 0.991 327 A HN 0.969 nan 8.150 nan 0.000 0.502 328 D N -0.547 119.968 120.400 0.192 0.000 3.076 328 D HA -0.158 4.481 4.640 -0.002 0.000 0.218 328 D C 0.211 176.673 176.300 0.271 0.000 1.156 328 D CA 1.638 55.798 54.000 0.267 0.000 0.921 328 D CB -1.143 39.770 40.800 0.188 0.000 1.113 328 D HN 0.937 nan 8.370 nan 0.000 0.418 329 E N 1.106 121.400 120.200 0.157 0.000 2.283 329 E HA 0.236 4.585 4.350 -0.002 0.000 0.278 329 E C -0.029 176.539 176.600 -0.054 0.000 1.027 329 E CA -0.439 56.007 56.400 0.077 0.000 0.843 329 E CB 0.957 30.658 29.700 0.001 0.000 1.062 329 E HN 0.126 nan 8.360 nan 0.000 0.401 330 E N 4.024 124.087 120.200 -0.229 0.000 2.376 330 E HA 0.091 4.440 4.350 -0.002 0.000 0.266 330 E C -0.804 175.511 176.600 -0.476 0.000 1.009 330 E CA -0.270 55.663 56.400 -0.779 0.000 0.902 330 E CB 0.573 29.776 29.700 -0.827 0.000 0.972 330 E HN 0.449 nan 8.360 nan 0.000 0.439 331 L N 4.474 125.393 121.223 -0.507 0.000 2.289 331 L HA 0.398 4.737 4.340 -0.002 0.000 0.285 331 L C 0.218 176.895 176.870 -0.321 0.000 1.049 331 L CA -0.567 54.073 54.840 -0.334 0.000 0.804 331 L CB 1.273 43.163 42.059 -0.281 0.000 1.195 331 L HN 0.626 nan 8.230 nan 0.000 0.428 332 T N 0.129 114.519 114.554 -0.272 0.000 2.906 332 T HA 0.806 5.155 4.350 -0.002 0.000 0.295 332 T C -0.472 174.070 174.700 -0.264 0.000 1.075 332 T CA -0.789 61.149 62.100 -0.269 0.000 1.005 332 T CB 2.139 70.829 68.868 -0.298 0.000 1.136 332 T HN 0.418 nan 8.240 nan 0.000 0.498 333 V N -1.615 118.147 119.914 -0.255 0.000 3.078 333 V HA 0.970 5.089 4.120 -0.002 0.000 0.311 333 V C -0.027 175.956 176.094 -0.185 0.000 1.138 333 V CA -1.525 60.619 62.300 -0.261 0.000 1.007 333 V CB 1.269 32.790 31.823 -0.502 0.000 1.045 333 V HN 1.444 nan 8.190 nan 0.000 0.432 334 A N 1.725 124.475 122.820 -0.117 0.000 2.354 334 A HA 0.593 4.912 4.320 -0.002 0.000 0.281 334 A C 0.238 178.038 177.584 0.359 0.000 1.174 334 A CA -0.310 51.730 52.037 0.005 0.000 0.828 334 A CB -0.166 18.844 19.000 0.016 0.000 1.099 334 A HN 0.886 nan 8.150 nan 0.000 0.516 335 Y N 2.225 122.714 120.300 0.316 0.000 2.352 335 Y HA 0.090 4.639 4.550 -0.001 0.000 0.292 335 Y C 2.091 177.844 175.900 -0.245 0.000 1.136 335 Y CA 0.564 58.650 58.100 -0.024 0.000 1.227 335 Y CB -0.652 37.601 38.460 -0.345 0.000 0.991 335 Y HN 1.084 nan 8.280 nan 0.000 0.545 336 G N -0.368 108.495 108.800 0.105 0.000 2.272 336 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.280 336 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.280 336 G C -0.209 174.694 174.900 0.006 0.000 1.067 336 G CA -0.131 45.014 45.100 0.075 0.000 0.902 336 G HN 0.433 nan 8.290 nan 0.000 0.500 337 Y N -0.307 120.049 120.300 0.093 0.000 2.357 337 Y HA 0.291 4.840 4.550 -0.002 0.000 0.340 337 Y C 1.129 177.105 175.900 0.126 0.000 1.260 337 Y CA -0.475 57.625 58.100 0.001 0.000 1.425 337 Y CB 0.578 38.811 38.460 -0.379 0.000 1.326 337 Y HN 0.188 nan 8.280 nan 0.000 0.580 338 D N 1.191 121.770 120.400 0.299 0.000 2.371 338 D HA 0.005 4.644 4.640 -0.002 0.000 0.256 338 D C 0.361 176.867 176.300 0.342 0.000 1.193 338 D CA 0.435 54.563 54.000 0.213 0.000 0.881 338 D CB 0.323 41.215 40.800 0.153 0.000 1.143 338 D HN 0.608 nan 8.370 nan 0.000 0.473 339 H N 2.047 121.220 119.070 0.172 0.000 2.544 339 H HA 0.170 4.725 4.556 -0.002 0.000 0.269 339 H C 0.409 175.798 175.328 0.100 0.000 0.970 339 H CA 0.295 56.439 56.048 0.160 0.000 1.219 339 H CB 0.634 30.497 29.762 0.169 0.000 1.421 339 H HN 0.414 nan 8.280 nan 0.000 0.555 340 S N 1.919 117.741 115.700 0.203 0.000 2.386 340 S HA 0.247 4.716 4.470 -0.002 0.000 0.152 340 S C -2.329 172.326 174.600 0.092 0.000 1.511 340 S CA -1.214 57.060 58.200 0.122 0.000 1.246 340 S CB 0.400 63.662 63.200 0.102 0.000 1.338 340 S HN -0.029 nan 8.310 nan 0.000 0.409 347 P HA 0.369 nan 4.420 nan 0.000 0.271 347 P C -0.829 176.492 177.300 0.036 0.000 1.216 347 P CA -0.036 63.111 63.100 0.078 0.000 0.776 347 P CB 1.246 32.982 31.700 0.060 0.000 0.881 348 E N 2.319 122.567 120.200 0.079 0.000 1.893 348 E HA 0.515 4.863 4.350 -0.002 0.000 0.269 348 E C -1.045 175.540 176.600 -0.025 0.000 1.129 348 E CA -0.299 56.162 56.400 0.101 0.000 0.904 348 E CB -0.720 29.077 29.700 0.161 0.000 1.077 348 E HN 0.496 nan 8.360 nan 0.000 0.407 349 A N 4.427 127.013 122.820 -0.391 0.000 2.597 349 A HA 0.581 4.900 4.320 -0.002 0.000 0.292 349 A C -2.862 173.830 177.584 -1.486 0.000 1.057 349 A CA -1.450 49.865 52.037 -1.204 0.000 0.674 349 A CB 0.864 19.370 19.000 -0.824 0.000 1.278 349 A HN 0.431 nan 8.150 nan 0.000 0.416 350 P HA 0.229 nan 4.420 nan 0.000 0.270 350 P C 0.531 177.342 177.300 -0.815 0.000 1.223 350 P CA 0.130 62.458 63.100 -1.287 0.000 0.785 350 P CB 0.723 31.734 31.700 -1.149 0.000 0.923 351 E N 1.929 121.859 120.200 -0.451 0.000 2.110 351 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 351 E C 1.575 178.083 176.600 -0.153 0.000 0.988 351 E CA 1.486 57.748 56.400 -0.229 0.000 0.804 351 E CB -0.684 28.966 29.700 -0.083 0.000 0.745 351 E HN 0.622 nan 8.360 nan 0.000 0.458 352 W N -0.305 120.975 121.300 -0.034 0.000 2.374 352 W HA -0.200 4.459 4.660 -0.002 0.000 0.288 352 W C 1.631 178.173 176.519 0.038 0.000 1.218 352 W CA 0.767 58.114 57.345 0.004 0.000 1.245 352 W CB -1.214 28.252 29.460 0.009 0.000 1.126 352 W HN 0.150 nan 8.180 nan 0.000 0.545 353 Y N 2.190 121.937 120.300 -0.922 0.000 2.206 353 Y HA -0.140 4.409 4.550 -0.002 0.000 0.292 353 Y C 2.979 178.706 175.900 -0.287 0.000 1.123 353 Y CA 2.538 60.155 58.100 -0.806 0.000 1.142 353 Y CB -0.687 36.995 38.460 -1.297 0.000 1.006 353 Y HN -0.083 nan 8.280 nan 0.000 0.518 354 Q N -0.579 119.152 119.800 -0.114 0.000 2.096 354 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 354 Q C 2.291 178.243 176.000 -0.081 0.000 0.982 354 Q CA 2.095 57.846 55.803 -0.087 0.000 0.850 354 Q CB -0.364 28.308 28.738 -0.109 0.000 0.901 354 Q HN 0.393 nan 8.270 nan 0.000 0.422 355 V N 0.954 120.844 119.914 -0.039 0.000 2.287 355 V HA -0.286 3.832 4.120 -0.002 0.000 0.248 355 V C 2.108 178.213 176.094 0.019 0.000 1.053 355 V CA 2.149 64.452 62.300 0.004 0.000 1.027 355 V CB -0.482 31.374 31.823 0.055 0.000 0.646 355 V HN 0.397 nan 8.190 nan 0.000 0.447 356 E N -0.498 119.742 120.200 0.066 0.000 2.106 356 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 356 E C 2.131 178.772 176.600 0.068 0.000 0.984 356 E CA 1.033 57.530 56.400 0.162 0.000 0.806 356 E CB -0.098 29.790 29.700 0.313 0.000 0.750 356 E HN 0.413 nan 8.360 nan 0.000 0.458 357 L N 1.597 122.740 121.223 -0.134 0.000 2.012 357 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 357 L C 1.857 178.561 176.870 -0.277 0.000 1.073 357 L CA 1.936 56.476 54.840 -0.500 0.000 0.748 357 L CB -0.337 41.430 42.059 -0.487 0.000 0.891 357 L HN -0.032 nan 8.230 nan 0.000 0.431 358 K N -0.695 119.613 120.400 -0.155 0.000 2.026 358 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 358 K C 2.096 178.647 176.600 -0.081 0.000 1.048 358 K CA 1.413 57.636 56.287 -0.107 0.000 0.929 358 K CB -0.469 31.989 32.500 -0.070 0.000 0.713 358 K HN 0.480 nan 8.250 nan 0.000 0.439 359 A N 1.232 124.030 122.820 -0.037 0.000 1.908 359 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 359 A C 2.027 179.607 177.584 -0.007 0.000 1.181 359 A CA 1.444 53.478 52.037 -0.005 0.000 0.627 359 A CB -0.747 18.281 19.000 0.046 0.000 0.818 359 A HN 0.362 nan 8.150 nan 0.000 0.445 360 F N 0.634 120.472 119.950 -0.185 0.000 2.102 360 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 360 F C 2.453 178.130 175.800 -0.205 0.000 1.105 360 F CA 2.210 60.074 58.000 -0.228 0.000 1.239 360 F CB -0.669 38.023 39.000 -0.513 0.000 0.991 360 F HN 0.324 nan 8.300 nan 0.000 0.474 361 Q N -0.077 119.545 119.800 -0.297 0.000 2.181 361 Q HA -0.184 4.155 4.340 -0.002 0.000 0.205 361 Q C 2.384 178.225 176.000 -0.264 0.000 0.980 361 Q CA 1.446 57.059 55.803 -0.316 0.000 0.862 361 Q CB -0.441 28.188 28.738 -0.182 0.000 0.905 361 Q HN 0.557 nan 8.270 nan 0.000 0.429 362 A N 0.751 123.456 122.820 -0.192 0.000 1.855 362 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 362 A C 2.328 179.818 177.584 -0.156 0.000 1.191 362 A CA 1.912 53.866 52.037 -0.138 0.000 0.613 362 A CB -1.285 17.663 19.000 -0.087 0.000 0.829 362 A HN 0.526 nan 8.150 nan 0.000 0.442 363 T N -1.636 112.814 114.554 -0.173 0.000 2.897 363 T HA -0.137 4.212 4.350 -0.002 0.000 0.271 363 T C 1.096 175.664 174.700 -0.220 0.000 1.084 363 T CA 1.330 63.334 62.100 -0.161 0.000 1.123 363 T CB -0.441 68.355 68.868 -0.120 0.000 0.865 363 T HN 0.584 nan 8.240 nan 0.000 0.496 364 Q N 0.000 119.597 119.800 -0.338 0.000 2.315 364 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 364 Q CA 0.000 55.617 55.803 -0.311 0.000 1.022 364 Q CB 0.000 28.472 28.738 -0.443 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481