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 3m57_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 XPEAPEWYQV 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 0.000 175.329 175.328 0.001 0.000 0.993 116 H CA 0.000 56.049 56.048 0.001 0.000 1.023 116 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 117 G N 0.421 109.219 108.800 -0.002 0.000 2.400 117 G HA2 0.583 4.545 3.960 0.004 0.000 0.333 117 G HA3 0.583 4.545 3.960 0.004 0.000 0.333 117 G C -0.429 174.461 174.900 -0.016 0.000 1.143 117 G CA -0.200 44.901 45.100 0.001 0.000 0.914 117 G HN 0.965 nan 8.290 nan 0.000 0.480 118 V N 0.265 120.173 119.914 -0.009 0.000 2.539 118 V HA 0.464 4.586 4.120 0.004 0.000 0.292 118 V C 0.112 176.196 176.094 -0.016 0.000 1.045 118 V CA -0.726 61.541 62.300 -0.055 0.000 0.945 118 V CB 1.375 33.161 31.823 -0.063 0.000 0.993 118 V HN 0.872 nan 8.190 nan 0.000 0.464 119 C N 5.169 124.413 119.300 -0.094 0.000 2.456 119 C HA 0.793 5.256 4.460 0.004 0.000 0.325 119 C C -1.365 173.551 174.990 -0.123 0.000 1.217 119 C CA -0.753 58.250 59.018 -0.026 0.000 1.687 119 C CB 0.675 28.383 27.740 -0.054 0.000 2.270 119 C HN 0.876 nan 8.230 nan 0.000 0.499 120 W N 5.173 126.416 121.300 -0.094 0.000 2.587 120 W HA 0.720 5.382 4.660 0.003 0.000 0.324 120 W C -0.428 175.986 176.519 -0.175 0.000 1.040 120 W CA -0.743 56.500 57.345 -0.169 0.000 1.222 120 W CB 0.958 30.355 29.460 -0.106 0.000 1.381 120 W HN 0.436 nan 8.180 nan 0.000 0.483 121 I N 3.950 124.447 120.570 -0.121 0.000 2.411 121 I HA 0.232 4.404 4.170 0.004 0.000 0.284 121 I C -1.008 174.909 176.117 -0.334 0.000 1.012 121 I CA -1.069 60.132 61.300 -0.165 0.000 1.119 121 I CB 0.809 38.674 38.000 -0.225 0.000 1.261 121 I HN 0.272 nan 8.210 nan 0.000 0.448 122 Y N 5.056 125.264 120.300 -0.154 0.000 2.310 122 Y HA 0.384 4.936 4.550 0.004 0.000 0.326 122 Y C 0.022 175.784 175.900 -0.231 0.000 1.151 122 Y CA -0.054 57.951 58.100 -0.158 0.000 1.195 122 Y CB 0.938 39.371 38.460 -0.045 0.000 1.210 122 Y HN 0.351 nan 8.280 nan 0.000 0.483 123 Y N 3.381 123.737 120.300 0.093 0.000 2.298 123 Y HA 0.161 4.714 4.550 0.004 0.000 0.329 123 Y C -1.196 174.737 175.900 0.055 0.000 1.293 123 Y CA -1.926 56.190 58.100 0.026 0.000 1.388 123 Y CB 0.219 38.632 38.460 -0.079 0.000 1.309 123 Y HN 0.510 nan 8.280 nan 0.000 0.544 124 P HA -0.163 nan 4.420 nan 0.000 0.219 124 P C 0.368 177.745 177.300 0.127 0.000 1.146 124 P CA 1.744 64.924 63.100 0.133 0.000 0.808 124 P CB 0.019 31.782 31.700 0.106 0.000 0.779 125 D N -2.385 118.080 120.400 0.109 0.000 2.363 125 D HA 0.072 4.714 4.640 0.004 0.000 0.220 125 D C 1.479 177.892 176.300 0.188 0.000 0.994 125 D CA 0.924 54.996 54.000 0.121 0.000 0.890 125 D CB -0.780 40.006 40.800 -0.024 0.000 0.906 125 D HN 0.206 nan 8.370 nan 0.000 0.530 126 G N -0.905 108.019 108.800 0.207 0.000 2.213 126 G HA2 -0.163 3.799 3.960 0.004 0.000 0.226 126 G HA3 -0.163 3.799 3.960 0.004 0.000 0.226 126 G C 0.691 175.785 174.900 0.324 0.000 0.992 126 G CA -0.124 45.139 45.100 0.272 0.000 0.632 126 G HN 0.773 nan 8.290 nan 0.000 0.511 127 G N 0.098 109.031 108.800 0.222 0.000 2.636 127 G HA2 0.644 4.606 3.960 0.004 0.000 0.246 127 G HA3 0.644 4.606 3.960 0.004 0.000 0.246 127 G C 0.314 175.212 174.900 -0.003 0.000 1.216 127 G CA 1.225 46.376 45.100 0.084 0.000 0.854 127 G HN 1.789 nan 8.290 nan 0.000 0.572 128 S N -0.592 114.871 115.700 -0.394 0.000 2.570 128 S HA 0.656 5.129 4.470 0.004 0.000 0.270 128 S C -0.936 173.386 174.600 -0.463 0.000 1.149 128 S CA -0.974 56.907 58.200 -0.533 0.000 0.837 128 S CB 1.515 64.117 63.200 -0.997 0.000 1.124 128 S HN 0.533 nan 8.310 nan 0.000 0.465 129 L N 1.521 122.490 121.223 -0.424 0.000 2.322 129 L HA 0.885 5.228 4.340 0.004 0.000 0.279 129 L C -0.701 175.881 176.870 -0.481 0.000 1.036 129 L CA -1.012 53.587 54.840 -0.402 0.000 0.807 129 L CB 1.750 43.608 42.059 -0.334 0.000 1.226 129 L HN 0.647 nan 8.230 nan 0.000 0.433 130 V N 1.831 121.405 119.914 -0.566 0.000 2.808 130 V HA 0.997 5.120 4.120 0.004 0.000 0.308 130 V C -0.422 175.347 176.094 -0.542 0.000 1.099 130 V CA 0.305 62.162 62.300 -0.738 0.000 0.920 130 V CB 1.838 32.827 31.823 -1.390 0.000 1.014 130 V HN 0.920 nan 8.190 nan 0.000 0.425 131 G N 4.171 112.695 108.800 -0.460 0.000 2.313 131 G HA2 0.278 4.240 3.960 0.004 0.000 0.296 131 G HA3 0.278 4.240 3.960 0.004 0.000 0.296 131 G C -1.394 173.383 174.900 -0.206 0.000 1.356 131 G CA -0.805 44.125 45.100 -0.284 0.000 0.833 131 G HN 0.763 nan 8.290 nan 0.000 0.552 132 E N 0.039 120.161 120.200 -0.131 0.000 2.324 132 E HA 0.370 4.722 4.350 0.004 0.000 0.271 132 E C 0.865 177.413 176.600 -0.086 0.000 1.028 132 E CA -0.321 56.026 56.400 -0.089 0.000 0.890 132 E CB 1.691 31.358 29.700 -0.055 0.000 1.004 132 E HN 0.652 nan 8.360 nan 0.000 0.431 133 V N 0.889 120.759 119.914 -0.075 0.000 3.036 133 V HA 0.243 4.365 4.120 0.004 0.000 0.308 133 V C 0.322 176.389 176.094 -0.045 0.000 1.070 133 V CA -1.112 61.148 62.300 -0.067 0.000 1.056 133 V CB 1.183 32.969 31.823 -0.062 0.000 1.084 133 V HN 0.688 nan 8.190 nan 0.000 0.471 134 N N 1.129 119.806 118.700 -0.039 0.000 2.418 134 N HA 0.328 5.071 4.740 0.004 0.000 0.283 134 N C 1.138 176.635 175.510 -0.023 0.000 1.267 134 N CA 0.169 53.202 53.050 -0.027 0.000 0.975 134 N CB 0.020 38.492 38.487 -0.024 0.000 1.167 134 N HN 0.882 nan 8.380 nan 0.000 0.581 135 E N -0.728 119.462 120.200 -0.017 0.000 2.187 135 E HA -0.217 4.135 4.350 0.004 0.000 0.199 135 E C 0.657 177.248 176.600 -0.014 0.000 1.004 135 E CA 1.982 58.374 56.400 -0.014 0.000 0.813 135 E CB -0.940 28.753 29.700 -0.011 0.000 0.736 135 E HN 0.711 nan 8.360 nan 0.000 0.468 136 D N -1.094 119.296 120.400 -0.016 0.000 2.325 136 D HA 0.273 4.915 4.640 0.004 0.000 0.225 136 D C 1.156 177.444 176.300 -0.020 0.000 1.096 136 D CA 0.697 54.688 54.000 -0.016 0.000 0.844 136 D CB 0.344 41.136 40.800 -0.015 0.000 0.925 136 D HN 0.587 nan 8.370 nan 0.000 0.513 137 G N 1.860 110.645 108.800 -0.024 0.000 2.160 137 G HA2 -0.300 3.662 3.960 0.004 0.000 0.251 137 G HA3 -0.300 3.662 3.960 0.004 0.000 0.251 137 G C 0.047 174.923 174.900 -0.039 0.000 1.008 137 G CA 0.052 45.134 45.100 -0.030 0.000 0.724 137 G HN 0.353 nan 8.290 nan 0.000 0.514 138 E N -0.410 119.768 120.200 -0.037 0.000 2.277 138 E HA 0.490 4.842 4.350 0.004 0.000 0.274 138 E C 0.728 177.295 176.600 -0.055 0.000 1.022 138 E CA -0.850 55.525 56.400 -0.042 0.000 0.853 138 E CB 0.565 30.248 29.700 -0.029 0.000 1.086 138 E HN 0.061 nan 8.360 nan 0.000 0.397 139 M N 2.689 122.250 119.600 -0.065 0.000 3.237 139 M HA 0.129 4.611 4.480 0.004 0.000 0.266 139 M C -0.738 175.539 176.300 -0.038 0.000 1.456 139 M CA 0.436 55.680 55.300 -0.093 0.000 1.593 139 M CB -0.831 31.684 32.600 -0.141 0.000 1.129 139 M HN 0.345 nan 8.290 nan 0.000 0.547 140 T N 0.927 115.462 114.554 -0.032 0.000 2.879 140 T HA 0.825 5.177 4.350 0.004 0.000 0.290 140 T C 0.234 174.927 174.700 -0.013 0.000 0.993 140 T CA -0.582 61.518 62.100 -0.001 0.000 0.975 140 T CB 2.136 70.999 68.868 -0.008 0.000 0.981 140 T HN 0.817 nan 8.240 nan 0.000 0.439 141 G N 1.611 110.413 108.800 0.003 0.000 2.327 141 G HA2 0.304 4.267 3.960 0.004 0.000 0.291 141 G HA3 0.304 4.267 3.960 0.004 0.000 0.291 141 G C -0.595 174.292 174.900 -0.021 0.000 1.290 141 G CA -0.613 44.475 45.100 -0.019 0.000 0.857 141 G HN 0.389 nan 8.290 nan 0.000 0.520 142 E N -0.417 119.753 120.200 -0.050 0.000 2.474 142 E HA 0.111 4.464 4.350 0.004 0.000 0.195 142 E C 0.601 177.085 176.600 -0.195 0.000 1.039 142 E CA 0.479 56.828 56.400 -0.086 0.000 0.881 142 E CB 0.664 30.328 29.700 -0.061 0.000 0.970 142 E HN 0.466 nan 8.360 nan 0.000 0.486 143 K N 0.976 121.266 120.400 -0.184 0.000 3.123 143 K HA 0.264 4.586 4.320 0.004 0.000 0.209 143 K C -0.278 176.210 176.600 -0.187 0.000 1.132 143 K CA -0.213 55.911 56.287 -0.272 0.000 0.992 143 K CB 1.121 33.641 32.500 0.035 0.000 0.773 143 K HN -0.120 nan 8.250 nan 0.000 0.458 144 I N 1.542 121.954 120.570 -0.264 0.000 2.499 144 I HA 0.485 4.657 4.170 0.004 0.000 0.296 144 I C 0.334 176.148 176.117 -0.506 0.000 0.992 144 I CA -0.854 60.218 61.300 -0.379 0.000 1.297 144 I CB 1.273 38.987 38.000 -0.477 0.000 1.410 144 I HN 0.143 nan 8.210 nan 0.000 0.507 145 A N 5.168 127.656 122.820 -0.554 0.000 2.475 145 A HA 0.570 4.892 4.320 0.004 0.000 0.301 145 A C -1.570 175.720 177.584 -0.491 0.000 1.059 145 A CA -0.543 51.243 52.037 -0.417 0.000 0.710 145 A CB 1.365 20.200 19.000 -0.276 0.000 1.288 145 A HN 0.591 nan 8.150 nan 0.000 0.408 146 Y N 2.051 122.165 120.300 -0.311 0.000 2.326 146 Y HA 0.565 5.118 4.550 0.004 0.000 0.337 146 Y C -0.832 174.985 175.900 -0.137 0.000 1.023 146 Y CA -0.395 57.580 58.100 -0.209 0.000 1.143 146 Y CB 1.278 39.685 38.460 -0.090 0.000 1.183 146 Y HN 0.441 nan 8.280 nan 0.000 0.485 147 V N 7.890 127.263 119.914 -0.902 0.000 2.417 147 V HA 0.236 4.358 4.120 0.004 0.000 0.291 147 V C -0.522 175.140 176.094 -0.721 0.000 1.024 147 V CA -0.993 61.021 62.300 -0.476 0.000 0.861 147 V CB 0.559 32.338 31.823 -0.073 0.000 0.985 147 V HN 0.741 nan 8.190 nan 0.000 0.436 148 Y N 5.430 125.586 120.300 -0.242 0.000 2.335 148 Y HA 0.155 4.707 4.550 0.004 0.000 0.348 148 Y C -1.138 174.791 175.900 0.048 0.000 1.280 148 Y CA -0.987 57.092 58.100 -0.035 0.000 1.504 148 Y CB 0.294 38.781 38.460 0.045 0.000 1.366 148 Y HN 0.462 nan 8.280 nan 0.000 0.621 149 P HA -0.120 nan 4.420 nan 0.000 0.231 149 P C 0.282 177.777 177.300 0.325 0.000 1.158 149 P CA 1.393 64.678 63.100 0.308 0.000 0.763 149 P CB 0.006 31.920 31.700 0.357 0.000 0.805 150 D N -0.517 120.134 120.400 0.419 0.000 2.363 150 D HA -0.118 4.524 4.640 0.004 0.000 0.226 150 D C 0.447 176.899 176.300 0.254 0.000 1.020 150 D CA 0.167 54.378 54.000 0.352 0.000 0.892 150 D CB -0.921 40.117 40.800 0.396 0.000 0.900 150 D HN 0.156 nan 8.370 nan 0.000 0.531 151 E N -2.112 118.242 120.200 0.257 0.000 2.883 151 E HA -0.324 4.029 4.350 0.004 0.000 0.271 151 E C 1.234 177.965 176.600 0.217 0.000 1.049 151 E CA 1.001 57.533 56.400 0.221 0.000 0.817 151 E CB -1.773 28.023 29.700 0.161 0.000 1.407 151 E HN 0.655 nan 8.360 nan 0.000 0.434 152 R N -0.176 120.474 120.500 0.249 0.000 2.716 152 R HA 0.136 4.479 4.340 0.004 0.000 0.186 152 R C 1.104 177.568 176.300 0.273 0.000 0.830 152 R CA 1.073 57.309 56.100 0.228 0.000 1.059 152 R CB 0.023 30.427 30.300 0.173 0.000 1.531 152 R HN 0.052 nan 8.270 nan 0.000 0.633 153 T N 1.474 116.221 114.554 0.322 0.000 2.832 153 T HA 0.695 5.047 4.350 0.004 0.000 0.296 153 T C -0.188 174.788 174.700 0.460 0.000 0.968 153 T CA 0.396 62.705 62.100 0.348 0.000 1.107 153 T CB 1.245 70.298 68.868 0.309 0.000 0.916 153 T HN 0.747 nan 8.240 nan 0.000 0.517 154 A N 3.248 126.284 122.820 0.360 0.000 2.515 154 A HA 0.819 5.141 4.320 0.004 0.000 0.296 154 A C -1.273 176.436 177.584 0.209 0.000 1.094 154 A CA -0.876 51.314 52.037 0.255 0.000 0.718 154 A CB 1.281 20.338 19.000 0.095 0.000 1.307 154 A HN 0.786 nan 8.150 nan 0.000 0.408 155 L N 1.728 123.064 121.223 0.189 0.000 2.316 155 L HA 0.460 4.802 4.340 0.004 0.000 0.280 155 L C -1.262 175.741 176.870 0.222 0.000 1.006 155 L CA -0.462 54.509 54.840 0.219 0.000 0.836 155 L CB 1.279 43.468 42.059 0.217 0.000 1.221 155 L HN 0.782 nan 8.230 nan 0.000 0.418 156 Y N 2.998 123.286 120.300 -0.020 0.000 2.376 156 Y HA 0.818 5.370 4.550 0.004 0.000 0.340 156 Y C 0.228 176.155 175.900 0.045 0.000 0.965 156 Y CA 0.046 58.064 58.100 -0.136 0.000 1.078 156 Y CB 1.923 40.084 38.460 -0.500 0.000 1.193 156 Y HN 0.667 nan 8.280 nan 0.000 0.452 157 G N 4.915 113.484 108.800 -0.384 0.000 2.553 157 G HA2 0.004 3.966 3.960 0.004 0.000 0.106 157 G HA3 0.004 3.966 3.960 0.004 0.000 0.106 157 G C -1.546 173.312 174.900 -0.069 0.000 1.126 157 G CA -0.997 43.900 45.100 -0.339 0.000 1.075 157 G HN 0.617 nan 8.290 nan 0.000 0.472 158 K N 0.463 120.834 120.400 -0.049 0.000 2.276 158 K HA 0.631 4.953 4.320 0.004 0.000 0.285 158 K C -1.386 175.197 176.600 -0.029 0.000 1.062 158 K CA -0.276 56.002 56.287 -0.015 0.000 0.918 158 K CB 0.192 32.648 32.500 -0.074 0.000 1.055 158 K HN 0.194 nan 8.250 nan 0.000 0.477 159 F N 4.057 123.943 119.950 -0.106 0.000 2.577 159 F HA 0.513 5.042 4.527 0.004 0.000 0.318 159 F C -0.131 175.623 175.800 -0.077 0.000 1.065 159 F CA -0.877 57.071 58.000 -0.085 0.000 0.929 159 F CB 1.584 40.526 39.000 -0.097 0.000 1.237 159 F HN 0.252 nan 8.300 nan 0.000 0.468 160 I N 1.750 122.370 120.570 0.083 0.000 2.439 160 I HA 0.222 4.394 4.170 0.004 0.000 0.285 160 I C -0.678 175.450 176.117 0.018 0.000 1.021 160 I CA -0.639 60.679 61.300 0.030 0.000 1.091 160 I CB 1.564 39.560 38.000 -0.008 0.000 1.242 160 I HN 0.596 nan 8.210 nan 0.000 0.439 161 D N 5.373 125.780 120.400 0.012 0.000 2.701 161 D HA -0.206 4.436 4.640 0.004 0.000 0.235 161 D C 1.156 177.454 176.300 -0.003 0.000 1.155 161 D CA 1.745 55.740 54.000 -0.009 0.000 0.649 161 D CB -0.649 40.138 40.800 -0.022 0.000 1.050 161 D HN 1.125 nan 8.370 nan 0.000 0.425 162 G N -0.204 108.626 108.800 0.049 0.000 2.184 162 G HA2 -0.365 3.597 3.960 0.004 0.000 0.264 162 G HA3 -0.365 3.597 3.960 0.004 0.000 0.264 162 G C 0.096 175.095 174.900 0.165 0.000 0.975 162 G CA 0.509 45.668 45.100 0.099 0.000 0.642 162 G HN 0.700 nan 8.290 nan 0.000 0.536 163 E N 0.155 120.375 120.200 0.034 0.000 2.200 163 E HA 0.532 4.884 4.350 0.004 0.000 0.283 163 E C 0.663 177.128 176.600 -0.225 0.000 1.015 163 E CA -0.853 55.452 56.400 -0.159 0.000 0.819 163 E CB 0.354 29.892 29.700 -0.270 0.000 1.081 163 E HN 0.343 nan 8.360 nan 0.000 0.397 164 M N 6.501 125.843 119.600 -0.430 0.000 2.251 164 M HA 0.046 4.528 4.480 0.004 0.000 0.346 164 M C 0.006 176.034 176.300 -0.453 0.000 1.499 164 M CA -0.249 54.452 55.300 -0.999 0.000 1.128 164 M CB 0.433 32.612 32.600 -0.700 0.000 1.809 164 M HN 0.667 nan 8.290 nan 0.000 0.464 165 I N 2.754 123.043 120.570 -0.468 0.000 2.556 165 I HA 0.136 4.308 4.170 0.004 0.000 0.251 165 I C 0.579 176.602 176.117 -0.157 0.000 1.105 165 I CA 1.102 62.283 61.300 -0.198 0.000 1.436 165 I CB -0.529 37.380 38.000 -0.153 0.000 1.139 165 I HN 0.690 nan 8.210 nan 0.000 0.438 166 E N 0.948 121.017 120.200 -0.218 0.000 2.432 166 E HA 0.467 4.819 4.350 0.004 0.000 0.272 166 E C -0.706 175.823 176.600 -0.118 0.000 0.937 166 E CA -0.256 56.073 56.400 -0.118 0.000 0.812 166 E CB 1.225 30.872 29.700 -0.088 0.000 1.377 166 E HN 0.200 nan 8.360 nan 0.000 0.399 167 G N 3.963 112.735 108.800 -0.046 0.000 2.370 167 G HA2 0.360 4.322 3.960 0.004 0.000 0.317 167 G HA3 0.360 4.322 3.960 0.004 0.000 0.317 167 G C -0.617 174.412 174.900 0.216 0.000 1.162 167 G CA -0.567 44.587 45.100 0.090 0.000 0.922 167 G HN 0.306 nan 8.290 nan 0.000 0.454 168 K N 1.753 122.268 120.400 0.191 0.000 2.130 168 K HA 0.312 4.635 4.320 0.004 0.000 0.268 168 K C -0.388 176.372 176.600 0.266 0.000 0.983 168 K CA -0.879 55.537 56.287 0.215 0.000 0.893 168 K CB 2.392 34.986 32.500 0.157 0.000 1.066 168 K HN 0.353 nan 8.250 nan 0.000 0.450 169 L N 2.440 123.853 121.223 0.318 0.000 2.499 169 L HA 0.192 4.534 4.340 0.004 0.000 0.273 169 L C -0.567 176.416 176.870 0.189 0.000 1.195 169 L CA 0.957 55.967 54.840 0.284 0.000 0.882 169 L CB 0.217 42.469 42.059 0.322 0.000 1.133 169 L HN 0.845 nan 8.230 nan 0.000 0.483 170 A N 3.021 125.937 122.820 0.160 0.000 2.602 170 A HA 0.821 5.144 4.320 0.004 0.000 0.290 170 A C -0.801 176.895 177.584 0.186 0.000 1.114 170 A CA -0.557 51.555 52.037 0.126 0.000 0.683 170 A CB 1.412 20.400 19.000 -0.020 0.000 1.281 170 A HN 0.587 nan 8.150 nan 0.000 0.416 171 T N 1.258 115.944 114.554 0.220 0.000 2.824 171 T HA 0.486 4.838 4.350 0.004 0.000 0.282 171 T C -0.693 174.199 174.700 0.319 0.000 0.993 171 T CA -0.306 61.938 62.100 0.239 0.000 0.967 171 T CB 1.135 70.098 68.868 0.158 0.000 0.960 171 T HN 0.726 nan 8.240 nan 0.000 0.441 172 L N 4.689 126.104 121.223 0.319 0.000 2.369 172 L HA 0.300 4.642 4.340 0.004 0.000 0.279 172 L C 0.899 177.802 176.870 0.054 0.000 1.108 172 L CA 0.202 55.119 54.840 0.130 0.000 0.852 172 L CB 0.110 42.252 42.059 0.138 0.000 1.169 172 L HN 0.640 nan 8.230 nan 0.000 0.452 173 M N 2.271 121.868 119.600 -0.005 0.000 2.545 173 M HA 0.224 4.707 4.480 0.004 0.000 0.264 173 M C 0.585 176.892 176.300 0.011 0.000 1.155 173 M CA 0.565 55.878 55.300 0.022 0.000 1.162 173 M CB -0.847 31.769 32.600 0.027 0.000 1.330 173 M HN 0.780 nan 8.290 nan 0.000 0.479 174 S N -0.366 115.332 115.700 -0.003 0.000 2.636 174 S HA 0.586 5.058 4.470 0.004 0.000 0.268 174 S C -0.490 174.135 174.600 0.042 0.000 1.159 174 S CA -0.694 57.522 58.200 0.026 0.000 0.815 174 S CB 1.950 65.171 63.200 0.035 0.000 1.130 174 S HN 0.250 nan 8.310 nan 0.000 0.471 175 T N -0.656 113.938 114.554 0.067 0.000 2.876 175 T HA 0.786 5.138 4.350 0.004 0.000 0.289 175 T C -1.600 173.173 174.700 0.122 0.000 1.014 175 T CA -0.671 61.484 62.100 0.091 0.000 0.986 175 T CB 1.733 70.657 68.868 0.095 0.000 1.021 175 T HN 0.606 nan 8.240 nan 0.000 0.458 176 E N 1.680 121.979 120.200 0.165 0.000 2.216 176 E HA 0.333 4.686 4.350 0.004 0.000 0.260 176 E C -0.400 176.267 176.600 0.112 0.000 0.880 176 E CA -0.607 55.886 56.400 0.156 0.000 0.765 176 E CB 1.687 31.544 29.700 0.262 0.000 1.174 176 E HN 0.893 nan 8.360 nan 0.000 0.417 177 E N 1.359 121.602 120.200 0.072 0.000 2.539 177 E HA -0.271 4.081 4.350 0.004 0.000 0.253 177 E C 0.869 177.515 176.600 0.077 0.000 1.145 177 E CA 1.220 57.655 56.400 0.059 0.000 0.738 177 E CB -1.583 28.151 29.700 0.056 0.000 1.308 177 E HN 1.059 nan 8.360 nan 0.000 0.409 178 G N -0.660 108.198 108.800 0.097 0.000 2.225 178 G HA2 -0.429 3.533 3.960 0.004 0.000 0.254 178 G HA3 -0.429 3.533 3.960 0.004 0.000 0.254 178 G C 0.373 175.456 174.900 0.305 0.000 0.988 178 G CA 0.198 45.416 45.100 0.196 0.000 0.625 178 G HN 0.419 nan 8.290 nan 0.000 0.527 179 R N 1.995 122.554 120.500 0.098 0.000 2.265 179 R HA 0.482 4.824 4.340 0.004 0.000 0.314 179 R C -2.312 173.831 176.300 -0.261 0.000 1.053 179 R CA -1.683 54.363 56.100 -0.091 0.000 0.931 179 R CB 1.140 31.339 30.300 -0.168 0.000 1.024 179 R HN 0.155 nan 8.270 nan 0.000 0.457 180 P HA 0.133 nan 4.420 nan 0.000 0.279 180 P C -1.387 175.369 177.300 -0.906 0.000 1.239 180 P CA -0.265 62.507 63.100 -0.547 0.000 0.789 180 P CB 0.999 32.235 31.700 -0.774 0.000 0.933 181 H N 1.625 120.376 119.070 -0.531 0.000 2.539 181 H HA 0.455 5.013 4.556 0.004 0.000 0.332 181 H C -0.374 174.660 175.328 -0.490 0.000 1.031 181 H CA -0.226 55.579 56.048 -0.405 0.000 1.206 181 H CB 0.506 30.163 29.762 -0.176 0.000 1.446 181 H HN 0.277 nan 8.280 nan 0.000 0.496 182 F N 0.819 120.709 119.950 -0.100 0.000 2.483 182 F HA 0.299 4.829 4.527 0.004 0.000 0.329 182 F C 0.481 176.219 175.800 -0.103 0.000 1.064 182 F CA -0.795 57.109 58.000 -0.161 0.000 0.986 182 F CB 1.568 40.303 39.000 -0.442 0.000 1.218 182 F HN 0.456 nan 8.300 nan 0.000 0.484 183 E N 2.430 122.732 120.200 0.169 0.000 2.176 183 E HA 0.399 4.751 4.350 0.004 0.000 0.267 183 E C -1.404 175.259 176.600 0.105 0.000 0.893 183 E CA -0.631 55.832 56.400 0.105 0.000 0.761 183 E CB 1.254 31.006 29.700 0.088 0.000 1.133 183 E HN 0.582 nan 8.360 nan 0.000 0.409 184 L N 4.437 125.712 121.223 0.087 0.000 2.416 184 L HA 0.175 4.517 4.340 0.004 0.000 0.272 184 L C 0.712 177.641 176.870 0.098 0.000 1.161 184 L CA -0.262 54.638 54.840 0.100 0.000 0.845 184 L CB 0.647 42.773 42.059 0.112 0.000 1.119 184 L HN 0.584 nan 8.230 nan 0.000 0.464 185 M N 4.189 123.855 119.600 0.110 0.000 2.228 185 M HA 0.288 4.770 4.480 0.004 0.000 0.326 185 M C -1.852 174.500 176.300 0.087 0.000 1.122 185 M CA -1.593 53.767 55.300 0.101 0.000 1.161 185 M CB 0.207 32.877 32.600 0.117 0.000 1.437 185 M HN 0.334 nan 8.290 nan 0.000 0.465 186 P HA 0.467 nan 4.420 nan 0.000 0.274 186 P C 0.068 177.405 177.300 0.061 0.000 1.246 186 P CA 0.074 63.210 63.100 0.060 0.000 0.795 186 P CB 0.678 32.408 31.700 0.050 0.000 1.006 187 G N 1.362 110.192 108.800 0.049 0.000 2.526 187 G HA2 -0.149 3.813 3.960 0.004 0.000 0.250 187 G HA3 -0.149 3.813 3.960 0.004 0.000 0.250 187 G C -0.803 174.119 174.900 0.037 0.000 1.289 187 G CA -0.501 44.624 45.100 0.041 0.000 0.947 187 G HN 0.576 nan 8.290 nan 0.000 0.517 188 N N 0.003 118.716 118.700 0.021 0.000 2.622 188 N HA 0.439 5.182 4.740 0.004 0.000 0.304 188 N C -0.447 175.043 175.510 -0.032 0.000 1.844 188 N CA -0.077 52.976 53.050 0.005 0.000 0.886 188 N CB 1.363 39.849 38.487 -0.002 0.000 1.366 188 N HN 0.553 nan 8.380 nan 0.000 0.491 189 S N 0.996 116.685 115.700 -0.018 0.000 2.430 189 S HA 0.310 4.782 4.470 0.004 0.000 0.282 189 S C 0.213 174.696 174.600 -0.195 0.000 1.186 189 S CA -0.564 57.565 58.200 -0.118 0.000 1.060 189 S CB 0.150 63.392 63.200 0.070 0.000 0.966 189 S HN 0.254 nan 8.310 nan 0.000 0.501 190 V N 2.268 121.929 119.914 -0.422 0.000 2.823 190 V HA 0.811 4.933 4.120 0.004 0.000 0.312 190 V C -1.560 174.170 176.094 -0.606 0.000 1.072 190 V CA -0.955 61.156 62.300 -0.314 0.000 0.937 190 V CB 1.193 32.947 31.823 -0.115 0.000 1.013 190 V HN 0.682 nan 8.190 nan 0.000 0.430 191 Y N 2.692 123.015 120.300 0.037 0.000 2.545 191 Y HA 0.855 5.407 4.550 0.004 0.000 0.348 191 Y C 0.128 176.033 175.900 0.008 0.000 1.002 191 Y CA -0.639 57.461 58.100 -0.001 0.000 1.039 191 Y CB 2.104 40.540 38.460 -0.039 0.000 1.271 191 Y HN 1.037 nan 8.280 nan 0.000 0.467 192 H N -0.295 118.792 119.070 0.027 0.000 2.985 192 H HA 0.372 4.930 4.556 0.004 0.000 0.360 192 H C -1.556 173.765 175.328 -0.011 0.000 1.221 192 H CA -1.279 54.744 56.048 -0.041 0.000 1.121 192 H CB 1.296 31.023 29.762 -0.059 0.000 1.854 192 H HN 0.624 nan 8.280 nan 0.000 0.551 193 F N 1.865 121.743 119.950 -0.120 0.000 2.602 193 F HA 0.171 4.700 4.527 0.004 0.000 0.385 193 F C -0.080 175.647 175.800 -0.123 0.000 1.063 193 F CA 0.464 58.379 58.000 -0.141 0.000 1.233 193 F CB 0.248 39.197 39.000 -0.084 0.000 1.067 193 F HN 0.705 nan 8.300 nan 0.000 0.564 194 D N 5.105 125.054 120.400 -0.752 0.000 3.118 194 D HA 0.064 4.706 4.640 0.004 0.000 0.286 194 D C -0.662 175.331 176.300 -0.512 0.000 1.255 194 D CA -0.424 53.247 54.000 -0.548 0.000 0.748 194 D CB -0.020 40.484 40.800 -0.494 0.000 1.332 194 D HN 0.547 nan 8.370 nan 0.000 0.575 195 K N 0.765 120.686 120.400 -0.799 0.000 2.436 195 K HA 0.218 4.540 4.320 0.004 0.000 0.275 195 K C 0.544 177.007 176.600 -0.228 0.000 0.999 195 K CA -0.191 55.830 56.287 -0.444 0.000 0.980 195 K CB 0.538 32.772 32.500 -0.443 0.000 0.919 195 K HN 0.350 nan 8.250 nan 0.000 0.484 196 S N 2.098 117.719 115.700 -0.133 0.000 2.589 196 S HA 0.107 4.579 4.470 0.004 0.000 0.265 196 S C 0.391 174.920 174.600 -0.118 0.000 1.342 196 S CA -0.178 57.945 58.200 -0.128 0.000 1.005 196 S CB 0.986 64.098 63.200 -0.147 0.000 0.909 196 S HN 0.754 nan 8.310 nan 0.000 0.555 197 T N -2.226 112.259 114.554 -0.115 0.000 2.718 197 T HA 0.501 4.853 4.350 0.004 0.000 0.267 197 T C 1.318 175.958 174.700 -0.100 0.000 0.957 197 T CA -0.117 61.928 62.100 -0.092 0.000 1.025 197 T CB 0.487 69.310 68.868 -0.075 0.000 1.355 197 T HN 0.927 nan 8.240 nan 0.000 0.572 198 S N 0.037 115.688 115.700 -0.081 0.000 2.481 198 S HA -0.013 4.459 4.470 0.004 0.000 0.231 198 S C 1.725 176.272 174.600 -0.088 0.000 0.996 198 S CA 0.973 59.123 58.200 -0.085 0.000 0.942 198 S CB -0.763 62.398 63.200 -0.065 0.000 0.768 198 S HN 1.011 nan 8.310 nan 0.000 0.520 199 S N -1.333 114.318 115.700 -0.083 0.000 2.632 199 S HA 0.340 4.812 4.470 0.004 0.000 0.237 199 S C 0.172 174.714 174.600 -0.098 0.000 1.037 199 S CA -0.146 58.009 58.200 -0.075 0.000 1.009 199 S CB -0.189 62.984 63.200 -0.044 0.000 0.974 199 S HN 0.532 nan 8.310 nan 0.000 0.544 200 C N 1.406 120.632 119.300 -0.122 0.000 2.340 200 C HA 0.649 5.111 4.460 0.004 0.000 0.323 200 C C 1.444 176.306 174.990 -0.213 0.000 1.260 200 C CA -0.987 57.943 59.018 -0.147 0.000 1.464 200 C CB -0.233 27.452 27.740 -0.092 0.000 2.156 200 C HN 0.702 nan 8.230 nan 0.000 0.476 201 I N 3.939 124.304 120.570 -0.342 0.000 2.500 201 I HA 0.126 4.299 4.170 0.004 0.000 0.252 201 I C 0.779 176.783 176.117 -0.187 0.000 1.142 201 I CA 1.210 62.268 61.300 -0.402 0.000 1.451 201 I CB 0.189 37.716 38.000 -0.788 0.000 1.093 201 I HN 0.734 nan 8.210 nan 0.000 0.430 202 S N -2.102 113.536 115.700 -0.102 0.000 2.608 202 S HA 0.150 4.622 4.470 0.004 0.000 0.285 202 S C 0.403 175.015 174.600 0.020 0.000 1.108 202 S CA -0.325 57.891 58.200 0.027 0.000 0.858 202 S CB 1.193 64.514 63.200 0.202 0.000 1.077 202 S HN 0.118 nan 8.310 nan 0.000 0.450 203 T N 2.699 117.267 114.554 0.022 0.000 3.035 203 T HA 0.138 4.490 4.350 0.004 0.000 0.268 203 T C 0.460 175.202 174.700 0.069 0.000 1.109 203 T CA 0.769 62.898 62.100 0.049 0.000 1.119 203 T CB -0.324 68.597 68.868 0.089 0.000 0.900 203 T HN 0.573 nan 8.240 nan 0.000 0.503 204 N N 0.606 119.351 118.700 0.075 0.000 2.752 204 N HA 0.382 5.124 4.740 0.004 0.000 0.260 204 N C 0.700 176.274 175.510 0.107 0.000 1.562 204 N CA -0.058 53.040 53.050 0.081 0.000 0.788 204 N CB 1.371 39.892 38.487 0.057 0.000 1.192 204 N HN 0.146 nan 8.380 nan 0.000 0.503 205 A N 0.492 123.401 122.820 0.148 0.000 2.024 205 A HA -0.076 4.246 4.320 0.004 0.000 0.220 205 A C 1.693 179.313 177.584 0.060 0.000 1.164 205 A CA 1.099 53.259 52.037 0.204 0.000 0.643 205 A CB -0.138 19.074 19.000 0.354 0.000 0.806 205 A HN 0.490 nan 8.150 nan 0.000 0.451 206 L N -1.016 120.249 121.223 0.071 0.000 2.640 206 L HA 0.254 4.596 4.340 0.004 0.000 0.230 206 L C 0.181 177.073 176.870 0.037 0.000 1.123 206 L CA -0.386 54.480 54.840 0.043 0.000 0.900 206 L CB 0.130 42.228 42.059 0.066 0.000 1.146 206 L HN 0.307 nan 8.230 nan 0.000 0.484 207 L N 2.540 123.793 121.223 0.050 0.000 2.268 207 L HA 0.480 4.822 4.340 0.004 0.000 0.289 207 L C -2.397 174.551 176.870 0.129 0.000 1.064 207 L CA -1.851 53.038 54.840 0.080 0.000 0.824 207 L CB 0.334 42.434 42.059 0.068 0.000 1.202 207 L HN -0.210 nan 8.230 nan 0.000 0.433 208 P HA 0.091 nan 4.420 nan 0.000 0.274 208 P C -1.026 176.424 177.300 0.249 0.000 1.237 208 P CA -0.353 62.837 63.100 0.150 0.000 0.793 208 P CB 0.501 32.270 31.700 0.115 0.000 0.977 209 D N 2.260 122.822 120.400 0.270 0.000 2.351 209 D HA 0.040 4.682 4.640 0.004 0.000 0.251 209 D C -1.406 175.014 176.300 0.201 0.000 1.137 209 D CA -1.747 52.428 54.000 0.292 0.000 0.879 209 D CB 0.983 42.094 40.800 0.519 0.000 1.181 209 D HN 0.164 nan 8.370 nan 0.000 0.448 210 P HA -0.145 nan 4.420 nan 0.000 0.220 210 P C 1.372 178.665 177.300 -0.011 0.000 1.152 210 P CA 0.743 63.884 63.100 0.068 0.000 0.812 210 P CB 0.042 31.779 31.700 0.062 0.000 0.792 211 Y N 1.748 121.876 120.300 -0.286 0.000 2.163 211 Y HA -0.134 4.418 4.550 0.003 0.000 0.288 211 Y C 2.690 178.510 175.900 -0.134 0.000 1.136 211 Y CA 1.911 59.790 58.100 -0.368 0.000 1.147 211 Y CB -0.505 37.396 38.460 -0.932 0.000 0.987 211 Y HN -0.104 nan 8.280 nan 0.000 0.509 212 E N -0.179 120.104 120.200 0.138 0.000 2.110 212 E HA -0.211 4.141 4.350 0.004 0.000 0.193 212 E C 2.169 178.742 176.600 -0.045 0.000 0.988 212 E CA 1.524 57.933 56.400 0.014 0.000 0.804 212 E CB -0.232 29.561 29.700 0.154 0.000 0.745 212 E HN 0.599 nan 8.360 nan 0.000 0.458 213 S N 0.173 115.879 115.700 0.010 0.000 2.447 213 S HA -0.086 4.386 4.470 0.004 0.000 0.233 213 S C 1.523 176.110 174.600 -0.022 0.000 1.006 213 S CA 0.691 58.900 58.200 0.016 0.000 0.957 213 S CB -0.003 63.227 63.200 0.050 0.000 0.773 213 S HN 0.222 nan 8.310 nan 0.000 0.507 214 E N 1.073 121.219 120.200 -0.089 0.000 2.435 214 E HA 0.136 4.488 4.350 0.004 0.000 0.195 214 E C 1.793 178.319 176.600 -0.124 0.000 1.029 214 E CA 0.264 56.602 56.400 -0.104 0.000 0.865 214 E CB 0.030 29.646 29.700 -0.141 0.000 0.833 214 E HN 0.652 nan 8.360 nan 0.000 0.510 215 R N 0.061 120.463 120.500 -0.162 0.000 2.287 215 R HA 0.134 4.476 4.340 0.004 0.000 0.197 215 R C 0.769 177.030 176.300 -0.065 0.000 0.900 215 R CA 0.260 56.268 56.100 -0.154 0.000 1.052 215 R CB 1.160 31.288 30.300 -0.286 0.000 1.117 215 R HN -0.018 nan 8.270 nan 0.000 0.568 216 V N -1.867 118.029 119.914 -0.029 0.000 3.114 216 V HA 0.643 4.765 4.120 0.004 0.000 0.308 216 V C -1.360 174.796 176.094 0.104 0.000 1.168 216 V CA -1.344 60.947 62.300 -0.015 0.000 1.015 216 V CB 1.701 33.465 31.823 -0.099 0.000 1.050 216 V HN 0.214 nan 8.190 nan 0.000 0.433 217 Y N 0.309 120.625 120.300 0.028 0.000 2.615 217 Y HA 0.923 5.475 4.550 0.004 0.000 0.341 217 Y C -1.078 174.869 175.900 0.078 0.000 1.089 217 Y CA -1.544 56.571 58.100 0.025 0.000 1.049 217 Y CB 1.650 40.110 38.460 -0.001 0.000 1.296 217 Y HN 0.532 nan 8.280 nan 0.000 0.470 218 V N 2.052 122.060 119.914 0.157 0.000 2.472 218 V HA 0.916 5.038 4.120 0.004 0.000 0.290 218 V C -0.005 176.186 176.094 0.162 0.000 1.037 218 V CA 0.145 62.502 62.300 0.095 0.000 0.908 218 V CB 0.637 32.476 31.823 0.027 0.000 0.985 218 V HN 1.179 nan 8.190 nan 0.000 0.454 219 A N 3.060 125.972 122.820 0.154 0.000 2.557 219 A HA 0.835 5.157 4.320 0.004 0.000 0.292 219 A C -0.181 177.473 177.584 0.116 0.000 1.139 219 A CA -0.094 51.975 52.037 0.054 0.000 0.665 219 A CB 0.769 19.666 19.000 -0.172 0.000 1.285 219 A HN 1.033 nan 8.150 nan 0.000 0.433 220 E N 0.256 120.482 120.200 0.043 0.000 2.480 220 E HA 0.442 4.794 4.350 0.004 0.000 0.258 220 E C 0.499 177.213 176.600 0.190 0.000 0.984 220 E CA 0.541 56.986 56.400 0.075 0.000 0.930 220 E CB 0.179 29.895 29.700 0.027 0.000 0.936 220 E HN 1.645 nan 8.360 nan 0.000 0.466 221 S N 1.499 117.292 115.700 0.154 0.000 2.569 221 S HA 0.155 4.627 4.470 0.004 0.000 0.274 221 S C 1.113 175.799 174.600 0.143 0.000 1.353 221 S CA -0.166 58.120 58.200 0.143 0.000 1.023 221 S CB 0.147 63.340 63.200 -0.012 0.000 0.876 221 S HN 0.581 nan 8.310 nan 0.000 0.540 222 L N 2.485 123.785 121.223 0.128 0.000 2.529 222 L HA 0.290 4.632 4.340 0.004 0.000 0.223 222 L C 0.308 177.188 176.870 0.016 0.000 1.113 222 L CA 0.157 55.048 54.840 0.085 0.000 0.861 222 L CB -0.152 41.967 42.059 0.100 0.000 1.012 222 L HN 0.574 nan 8.230 nan 0.000 0.461 223 I N 0.803 121.359 120.570 -0.023 0.000 2.496 223 I HA -0.013 4.159 4.170 0.004 0.000 0.285 223 I C 0.869 176.966 176.117 -0.033 0.000 1.080 223 I CA -0.133 61.141 61.300 -0.044 0.000 1.404 223 I CB 1.160 39.105 38.000 -0.092 0.000 1.403 223 I HN 0.130 nan 8.210 nan 0.000 0.539 224 S N 3.728 119.417 115.700 -0.018 0.000 2.533 224 S HA 0.117 4.589 4.470 0.004 0.000 0.282 224 S C 0.723 175.308 174.600 -0.026 0.000 1.304 224 S CA -0.434 57.759 58.200 -0.011 0.000 1.063 224 S CB 1.121 64.323 63.200 0.004 0.000 0.881 224 S HN 0.782 nan 8.310 nan 0.000 0.493 225 S N 0.956 116.640 115.700 -0.026 0.000 3.382 225 S HA -0.199 4.273 4.470 0.004 0.000 0.293 225 S C 0.856 175.402 174.600 -0.091 0.000 1.262 225 S CA 0.692 58.869 58.200 -0.037 0.000 0.969 225 S CB -1.782 61.408 63.200 -0.017 0.000 1.136 225 S HN 1.458 nan 8.310 nan 0.000 0.635 226 A N 0.085 122.840 122.820 -0.109 0.000 2.387 226 A HA 0.627 4.949 4.320 0.004 0.000 0.234 226 A C 1.643 179.152 177.584 -0.125 0.000 1.253 226 A CA 0.992 52.918 52.037 -0.184 0.000 0.894 226 A CB -0.481 18.392 19.000 -0.212 0.000 0.963 226 A HN 2.002 nan 8.150 nan 0.000 0.508 227 G N 0.167 108.928 108.800 -0.066 0.000 2.531 227 G HA2 -0.268 3.695 3.960 0.004 0.000 0.274 227 G HA3 -0.268 3.695 3.960 0.004 0.000 0.274 227 G C -0.107 174.786 174.900 -0.012 0.000 1.159 227 G CA 0.291 45.372 45.100 -0.032 0.000 0.969 227 G HN 0.573 nan 8.290 nan 0.000 0.554 228 E N 0.590 120.785 120.200 -0.008 0.000 2.318 228 E HA 0.538 4.890 4.350 0.004 0.000 0.265 228 E C 0.560 177.161 176.600 0.001 0.000 1.069 228 E CA 0.077 56.486 56.400 0.014 0.000 0.893 228 E CB 1.301 30.996 29.700 -0.007 0.000 1.076 228 E HN 0.911 nan 8.360 nan 0.000 0.414 229 G N 0.465 109.295 108.800 0.051 0.000 2.798 229 G HA2 0.518 4.480 3.960 0.004 0.000 0.286 229 G HA3 0.518 4.480 3.960 0.004 0.000 0.286 229 G C -1.826 173.017 174.900 -0.095 0.000 1.389 229 G CA -0.631 44.421 45.100 -0.080 0.000 0.894 229 G HN 0.286 nan 8.290 nan 0.000 0.488 230 L N -0.204 120.833 121.223 -0.309 0.000 2.307 230 L HA 0.828 5.170 4.340 0.004 0.000 0.284 230 L C -1.456 175.064 176.870 -0.582 0.000 1.023 230 L CA -0.813 53.851 54.840 -0.293 0.000 0.810 230 L CB 1.076 42.986 42.059 -0.249 0.000 1.231 230 L HN 0.345 nan 8.230 nan 0.000 0.423 231 F N 1.917 121.568 119.950 -0.498 0.000 2.546 231 F HA 0.475 5.004 4.527 0.003 0.000 0.320 231 F C 0.509 176.010 175.800 -0.498 0.000 1.076 231 F CA -0.563 57.087 58.000 -0.583 0.000 0.928 231 F CB 2.152 40.544 39.000 -1.013 0.000 1.189 231 F HN 0.389 nan 8.300 nan 0.000 0.465 232 S N 1.591 117.229 115.700 -0.103 0.000 2.528 232 S HA 0.155 4.628 4.470 0.004 0.000 0.277 232 S C 1.085 175.765 174.600 0.134 0.000 1.297 232 S CA -0.341 57.846 58.200 -0.021 0.000 1.052 232 S CB 0.630 63.820 63.200 -0.016 0.000 0.917 232 S HN 0.727 nan 8.310 nan 0.000 0.492 233 K N 2.099 122.604 120.400 0.174 0.000 2.228 233 K HA 0.058 4.380 4.320 0.004 0.000 0.202 233 K C 0.526 177.192 176.600 0.110 0.000 1.051 233 K CA 0.831 57.262 56.287 0.240 0.000 0.960 233 K CB 0.121 32.716 32.500 0.157 0.000 0.743 233 K HN 0.647 nan 8.250 nan 0.000 0.458 234 V N -4.233 115.715 119.914 0.056 0.000 3.159 234 V HA 0.652 4.775 4.120 0.004 0.000 0.308 234 V C -1.061 175.042 176.094 0.016 0.000 1.190 234 V CA -1.500 60.816 62.300 0.026 0.000 1.037 234 V CB 1.498 33.322 31.823 0.001 0.000 1.060 234 V HN -0.062 nan 8.190 nan 0.000 0.437 235 A N 1.614 124.441 122.820 0.012 0.000 2.488 235 A HA 0.712 5.034 4.320 0.004 0.000 0.249 235 A C 0.118 177.702 177.584 0.000 0.000 1.083 235 A CA 0.390 52.431 52.037 0.007 0.000 0.768 235 A CB -0.101 18.904 19.000 0.008 0.000 1.017 235 A HN 2.257 nan 8.150 nan 0.000 0.496 236 V N 0.422 120.335 119.914 -0.003 0.000 3.102 236 V HA 0.963 5.085 4.120 0.004 0.000 0.312 236 V C 0.495 176.591 176.094 0.004 0.000 1.135 236 V CA -0.261 62.039 62.300 0.000 0.000 1.022 236 V CB 1.223 33.044 31.823 -0.005 0.000 1.056 236 V HN 1.275 nan 8.190 nan 0.000 0.436 237 G N 0.584 109.392 108.800 0.013 0.000 2.588 237 G HA2 0.648 4.610 3.960 0.004 0.000 0.281 237 G HA3 0.648 4.610 3.960 0.004 0.000 0.281 237 G C -2.680 172.229 174.900 0.015 0.000 1.236 237 G CA -1.491 43.617 45.100 0.014 0.000 0.969 237 G HN 0.753 nan 8.290 nan 0.000 0.504 238 P HA 0.058 nan 4.420 nan 0.000 0.269 238 P C 0.192 177.511 177.300 0.031 0.000 1.217 238 P CA 0.068 63.177 63.100 0.016 0.000 0.783 238 P CB 0.421 32.131 31.700 0.015 0.000 0.898 239 N N -2.025 116.696 118.700 0.035 0.000 2.829 239 N HA -0.128 4.614 4.740 0.004 0.000 0.250 239 N C -1.064 174.495 175.510 0.081 0.000 1.090 239 N CA 1.072 54.156 53.050 0.056 0.000 0.781 239 N CB -1.832 36.689 38.487 0.057 0.000 1.124 239 N HN 0.362 nan 8.380 nan 0.000 0.559 240 T N 0.231 114.827 114.554 0.069 0.000 2.767 240 T HA 0.444 4.796 4.350 0.004 0.000 0.288 240 T C 0.342 175.105 174.700 0.105 0.000 0.963 240 T CA -0.484 61.675 62.100 0.098 0.000 1.019 240 T CB 1.608 70.514 68.868 0.064 0.000 0.923 240 T HN 0.038 nan 8.240 nan 0.000 0.468 241 V N 5.791 125.814 119.914 0.181 0.000 2.521 241 V HA 0.077 4.199 4.120 0.004 0.000 0.286 241 V C 0.872 177.038 176.094 0.119 0.000 1.034 241 V CA 0.129 62.516 62.300 0.145 0.000 1.045 241 V CB 0.716 32.669 31.823 0.217 0.000 0.974 241 V HN 0.881 nan 8.190 nan 0.000 0.480 242 M N 2.654 122.221 119.600 -0.055 0.000 2.653 242 M HA 0.247 4.730 4.480 0.004 0.000 0.259 242 M C 0.677 176.823 176.300 -0.256 0.000 1.244 242 M CA 0.669 55.894 55.300 -0.125 0.000 1.163 242 M CB 0.507 33.031 32.600 -0.126 0.000 1.309 242 M HN 0.677 nan 8.290 nan 0.000 0.509 243 S N -0.831 114.630 115.700 -0.399 0.000 2.588 243 S HA 0.682 5.154 4.470 0.004 0.000 0.269 243 S C -1.972 172.266 174.600 -0.605 0.000 1.157 243 S CA -0.658 57.256 58.200 -0.478 0.000 0.824 243 S CB 1.038 64.107 63.200 -0.219 0.000 1.126 243 S HN 0.096 nan 8.310 nan 0.000 0.464 244 F N 1.497 121.455 119.950 0.013 0.000 2.508 244 F HA 0.739 5.268 4.527 0.004 0.000 0.325 244 F C 0.541 176.317 175.800 -0.041 0.000 1.090 244 F CA -0.828 57.151 58.000 -0.036 0.000 0.945 244 F CB 2.073 41.056 39.000 -0.027 0.000 1.156 244 F HN 0.692 nan 8.300 nan 0.000 0.463 245 A N 3.190 126.109 122.820 0.164 0.000 2.540 245 A HA 0.461 4.783 4.320 0.004 0.000 0.340 245 A C -0.836 176.721 177.584 -0.044 0.000 1.424 245 A CA -0.487 51.603 52.037 0.089 0.000 0.940 245 A CB -0.053 19.022 19.000 0.125 0.000 1.149 245 A HN 0.729 nan 8.150 nan 0.000 0.505 246 N N 1.240 119.834 118.700 -0.176 0.000 2.404 246 N HA 0.813 5.555 4.740 0.004 0.000 0.297 246 N C -0.001 175.326 175.510 -0.305 0.000 1.163 246 N CA 0.558 53.401 53.050 -0.345 0.000 0.864 246 N CB 1.841 39.830 38.487 -0.830 0.000 1.247 246 N HN 0.771 nan 8.380 nan 0.000 0.510 247 G N -0.662 107.949 108.800 -0.314 0.000 2.430 247 G HA2 0.352 4.314 3.960 0.004 0.000 0.300 247 G HA3 0.352 4.314 3.960 0.004 0.000 0.300 247 G C -1.148 173.574 174.900 -0.297 0.000 1.330 247 G CA -0.263 44.619 45.100 -0.364 0.000 0.813 247 G HN 0.744 nan 8.290 nan 0.000 0.487 248 V N -1.639 118.098 119.914 -0.294 0.000 2.924 248 V HA 0.685 4.808 4.120 0.004 0.000 0.305 248 V C 0.155 176.143 176.094 -0.175 0.000 1.073 248 V CA -0.610 61.556 62.300 -0.224 0.000 1.098 248 V CB 0.859 32.557 31.823 -0.208 0.000 1.000 248 V HN 0.697 nan 8.190 nan 0.000 0.484 249 R N 4.328 124.742 120.500 -0.143 0.000 2.246 249 R HA 0.733 5.075 4.340 0.004 0.000 0.332 249 R C -0.172 176.059 176.300 -0.115 0.000 0.974 249 R CA -0.295 55.731 56.100 -0.124 0.000 0.837 249 R CB 1.151 31.393 30.300 -0.097 0.000 1.145 249 R HN 0.934 nan 8.270 nan 0.000 0.467 250 I N -1.901 118.589 120.570 -0.134 0.000 3.206 250 I HA 0.632 4.804 4.170 0.004 0.000 0.313 250 I C 0.081 176.107 176.117 -0.152 0.000 1.103 250 I CA -1.092 60.133 61.300 -0.125 0.000 0.985 250 I CB 2.286 40.212 38.000 -0.123 0.000 1.240 250 I HN 0.382 nan 8.210 nan 0.000 0.464 251 T N -2.165 112.314 114.554 -0.124 0.000 2.918 251 T HA 0.336 4.688 4.350 0.004 0.000 0.283 251 T C 0.919 175.527 174.700 -0.153 0.000 1.001 251 T CA -0.351 61.680 62.100 -0.115 0.000 1.041 251 T CB 0.840 69.683 68.868 -0.042 0.000 1.028 251 T HN 0.616 nan 8.240 nan 0.000 0.511 252 H N 0.107 119.142 119.070 -0.059 0.000 2.421 252 H HA -0.115 4.443 4.556 0.003 0.000 0.298 252 H C 2.232 177.514 175.328 -0.075 0.000 1.087 252 H CA 2.076 58.083 56.048 -0.068 0.000 1.330 252 H CB 0.089 29.819 29.762 -0.054 0.000 1.388 252 H HN 0.840 nan 8.280 nan 0.000 0.526 253 Q N 1.096 120.924 119.800 0.046 0.000 2.096 253 Q HA -0.184 4.158 4.340 0.004 0.000 0.204 253 Q C 2.267 178.243 176.000 -0.040 0.000 0.982 253 Q CA 1.796 57.598 55.803 -0.002 0.000 0.850 253 Q CB 0.063 28.799 28.738 -0.005 0.000 0.901 253 Q HN 0.552 nan 8.270 nan 0.000 0.422 254 E N -0.671 119.495 120.200 -0.056 0.000 2.077 254 E HA -0.164 4.188 4.350 0.004 0.000 0.193 254 E C 1.929 178.469 176.600 -0.101 0.000 0.989 254 E CA 1.404 57.760 56.400 -0.074 0.000 0.800 254 E CB 0.108 29.763 29.700 -0.076 0.000 0.746 254 E HN 0.299 nan 8.360 nan 0.000 0.452 255 V N 1.526 121.367 119.914 -0.121 0.000 2.379 255 V HA -0.188 3.935 4.120 0.004 0.000 0.245 255 V C 1.619 177.587 176.094 -0.209 0.000 1.044 255 V CA 2.019 64.219 62.300 -0.167 0.000 1.036 255 V CB -0.377 31.339 31.823 -0.178 0.000 0.664 255 V HN 0.259 nan 8.190 nan 0.000 0.453 256 D N -0.190 120.118 120.400 -0.153 0.000 2.277 256 D HA -0.038 4.604 4.640 0.004 0.000 0.208 256 D C 2.077 178.282 176.300 -0.158 0.000 0.962 256 D CA 0.905 54.802 54.000 -0.171 0.000 0.865 256 D CB -0.000 40.750 40.800 -0.082 0.000 0.939 256 D HN 0.342 nan 8.370 nan 0.000 0.510 257 S N 0.034 115.662 115.700 -0.120 0.000 2.671 257 S HA 0.076 4.548 4.470 0.004 0.000 0.220 257 S C 0.763 175.301 174.600 -0.104 0.000 0.951 257 S CA -0.269 57.874 58.200 -0.095 0.000 0.932 257 S CB 0.233 63.393 63.200 -0.066 0.000 0.777 257 S HN 0.328 nan 8.310 nan 0.000 0.508 258 R N 0.667 121.079 120.500 -0.147 0.000 2.867 258 R HA 0.544 4.887 4.340 0.004 0.000 0.268 258 R C -1.482 174.715 176.300 -0.172 0.000 1.014 258 R CA -0.881 55.142 56.100 -0.129 0.000 0.946 258 R CB 0.575 30.810 30.300 -0.108 0.000 1.208 258 R HN -0.016 nan 8.270 nan 0.000 0.477 259 D N 0.291 120.631 120.400 -0.101 0.000 2.423 259 D HA -0.053 4.590 4.640 0.004 0.000 0.238 259 D C 0.292 176.556 176.300 -0.062 0.000 1.142 259 D CA -0.074 53.891 54.000 -0.059 0.000 0.884 259 D CB 0.485 41.294 40.800 0.015 0.000 1.199 259 D HN 0.551 nan 8.370 nan 0.000 0.438 260 W N 2.458 123.739 121.300 -0.032 0.000 2.341 260 W HA -0.194 4.468 4.660 0.003 0.000 0.283 260 W C 2.351 178.875 176.519 0.008 0.000 1.215 260 W CA 0.932 58.255 57.345 -0.037 0.000 1.211 260 W CB -0.126 29.294 29.460 -0.066 0.000 1.131 260 W HN 0.636 nan 8.180 nan 0.000 0.552 261 A N -0.591 122.373 122.820 0.240 0.000 2.125 261 A HA -0.115 4.208 4.320 0.004 0.000 0.219 261 A C 1.757 179.421 177.584 0.133 0.000 1.156 261 A CA 1.015 53.161 52.037 0.182 0.000 0.671 261 A CB -0.664 18.412 19.000 0.127 0.000 0.794 261 A HN 0.340 nan 8.150 nan 0.000 0.459 262 L N -0.794 120.478 121.223 0.083 0.000 2.592 262 L HA 0.100 4.442 4.340 0.004 0.000 0.227 262 L C 0.496 177.389 176.870 0.037 0.000 1.127 262 L CA 0.137 55.000 54.840 0.038 0.000 0.884 262 L CB -0.134 41.917 42.059 -0.013 0.000 1.065 262 L HN 0.272 nan 8.230 nan 0.000 0.457 263 N N 0.105 118.860 118.700 0.092 0.000 2.338 263 N HA 0.117 4.859 4.740 0.004 0.000 0.251 263 N C 1.478 177.165 175.510 0.295 0.000 1.199 263 N CA 0.205 53.305 53.050 0.083 0.000 0.879 263 N CB 1.084 39.450 38.487 -0.202 0.000 1.159 263 N HN 0.117 nan 8.380 nan 0.000 0.514 264 G N 0.653 109.619 108.800 0.277 0.000 2.448 264 G HA2 -0.163 3.799 3.960 0.004 0.000 0.218 264 G HA3 -0.163 3.799 3.960 0.004 0.000 0.218 264 G C 1.213 176.263 174.900 0.249 0.000 1.135 264 G CA 0.441 45.739 45.100 0.331 0.000 0.784 264 G HN 0.214 nan 8.290 nan 0.000 0.543 265 N N 0.417 119.205 118.700 0.147 0.000 2.204 265 N HA 0.081 4.823 4.740 0.004 0.000 0.219 265 N C 0.202 175.715 175.510 0.006 0.000 1.151 265 N CA 0.138 53.233 53.050 0.075 0.000 0.867 265 N CB 0.731 39.248 38.487 0.051 0.000 1.043 265 N HN 0.297 nan 8.380 nan 0.000 0.516 266 T N -0.172 114.393 114.554 0.018 0.000 2.832 266 T HA 0.449 4.801 4.350 0.004 0.000 0.296 266 T C -0.013 174.644 174.700 -0.072 0.000 0.968 266 T CA -0.580 61.493 62.100 -0.046 0.000 1.107 266 T CB 1.533 70.367 68.868 -0.058 0.000 0.916 266 T HN -0.019 nan 8.240 nan 0.000 0.517 267 L N 2.674 123.814 121.223 -0.138 0.000 2.381 267 L HA 0.621 4.963 4.340 0.004 0.000 0.274 267 L C 0.047 176.810 176.870 -0.177 0.000 0.988 267 L CA -0.466 54.248 54.840 -0.209 0.000 0.824 267 L CB 2.178 44.058 42.059 -0.298 0.000 1.263 267 L HN 0.819 nan 8.230 nan 0.000 0.410 268 S N 3.295 118.919 115.700 -0.126 0.000 2.533 268 S HA 0.217 4.689 4.470 0.004 0.000 0.282 268 S C 0.683 175.239 174.600 -0.072 0.000 1.304 268 S CA -0.213 57.958 58.200 -0.049 0.000 1.063 268 S CB 0.469 63.731 63.200 0.103 0.000 0.881 268 S HN 0.736 nan 8.310 nan 0.000 0.493 269 L N 4.490 125.684 121.223 -0.049 0.000 2.349 269 L HA 0.430 4.773 4.340 0.004 0.000 0.200 269 L C 0.197 177.083 176.870 0.026 0.000 1.064 269 L CA 1.531 56.355 54.840 -0.026 0.000 0.821 269 L CB -0.233 41.804 42.059 -0.038 0.000 1.027 269 L HN 0.887 nan 8.230 nan 0.000 0.476 270 D N -3.605 116.836 120.400 0.067 0.000 3.103 270 D HA 0.102 4.745 4.640 0.004 0.000 0.337 270 D C 0.336 176.732 176.300 0.161 0.000 1.356 270 D CA -0.420 53.630 54.000 0.085 0.000 0.951 270 D CB -0.181 40.653 40.800 0.056 0.000 1.438 270 D HN -0.213 nan 8.370 nan 0.000 0.562 271 E N -0.989 119.267 120.200 0.093 0.000 2.511 271 E HA 0.067 4.419 4.350 0.004 0.000 0.196 271 E C 1.179 177.860 176.600 0.135 0.000 1.066 271 E CA 1.211 57.643 56.400 0.054 0.000 0.871 271 E CB 0.116 29.809 29.700 -0.012 0.000 0.863 271 E HN 0.669 nan 8.360 nan 0.000 0.520 272 E N 0.261 120.554 120.200 0.155 0.000 2.372 272 E HA 0.074 4.426 4.350 0.004 0.000 0.201 272 E C 0.767 177.417 176.600 0.083 0.000 0.938 272 E CA 0.387 56.863 56.400 0.127 0.000 0.944 272 E CB 0.376 30.110 29.700 0.056 0.000 0.937 272 E HN 0.012 nan 8.360 nan 0.000 0.495 273 T N 0.033 114.597 114.554 0.017 0.000 2.861 273 T HA 0.611 4.964 4.350 0.004 0.000 0.287 273 T C -0.878 173.656 174.700 -0.276 0.000 1.003 273 T CA -0.404 61.621 62.100 -0.125 0.000 0.977 273 T CB 1.901 70.730 68.868 -0.065 0.000 0.996 273 T HN 0.126 nan 8.240 nan 0.000 0.448 274 V N 3.707 123.407 119.914 -0.355 0.000 2.628 274 V HA 0.499 4.621 4.120 0.004 0.000 0.306 274 V C -0.542 175.425 176.094 -0.212 0.000 1.045 274 V CA -0.994 61.108 62.300 -0.329 0.000 0.905 274 V CB 1.849 33.435 31.823 -0.395 0.000 0.997 274 V HN 0.717 nan 8.190 nan 0.000 0.436 275 I N 3.629 124.091 120.570 -0.180 0.000 2.353 275 I HA 0.507 4.679 4.170 0.004 0.000 0.293 275 I C -0.254 175.762 176.117 -0.167 0.000 0.992 275 I CA -0.069 61.131 61.300 -0.167 0.000 1.268 275 I CB 1.334 39.243 38.000 -0.152 0.000 1.387 275 I HN 0.679 nan 8.210 nan 0.000 0.478 276 D N 4.810 125.102 120.400 -0.180 0.000 2.601 276 D HA 0.499 5.141 4.640 0.004 0.000 0.230 276 D C -1.239 174.930 176.300 -0.219 0.000 1.106 276 D CA -0.295 53.607 54.000 -0.162 0.000 0.873 276 D CB 2.511 43.230 40.800 -0.134 0.000 1.515 276 D HN 0.096 nan 8.370 nan 0.000 0.468 277 V N 4.419 124.212 119.914 -0.202 0.000 2.276 277 V HA 0.367 4.489 4.120 0.004 0.000 0.268 277 V C -2.157 173.872 176.094 -0.108 0.000 1.032 277 V CA -1.262 60.870 62.300 -0.280 0.000 0.810 277 V CB 0.918 32.459 31.823 -0.470 0.000 1.060 277 V HN 0.440 nan 8.190 nan 0.000 0.446 278 P HA 0.219 nan 4.420 nan 0.000 0.275 278 P C 0.019 177.363 177.300 0.073 0.000 1.228 278 P CA -0.285 62.827 63.100 0.020 0.000 0.786 278 P CB 0.861 32.575 31.700 0.023 0.000 0.927 279 E N 3.050 123.277 120.200 0.044 0.000 2.481 279 E HA -0.039 4.314 4.350 0.004 0.000 0.263 279 E C -1.425 175.150 176.600 -0.042 0.000 0.992 279 E CA -0.824 55.586 56.400 0.017 0.000 0.938 279 E CB -0.008 29.701 29.700 0.015 0.000 0.933 279 E HN 0.427 nan 8.360 nan 0.000 0.453 280 P HA 0.046 nan 4.420 nan 0.000 0.263 280 P C -0.067 177.161 177.300 -0.121 0.000 1.448 280 P CA 0.215 63.232 63.100 -0.139 0.000 0.983 280 P CB 0.073 31.651 31.700 -0.204 0.000 1.481 281 Y N 1.587 121.896 120.300 0.015 0.000 2.632 281 Y HA -0.058 4.494 4.550 0.004 0.000 0.301 281 Y C 2.124 178.054 175.900 0.051 0.000 1.172 281 Y CA 0.482 58.592 58.100 0.016 0.000 1.328 281 Y CB -0.568 37.797 38.460 -0.158 0.000 1.016 281 Y HN 0.120 nan 8.280 nan 0.000 0.529 282 N N -0.363 118.442 118.700 0.175 0.000 2.521 282 N HA -0.123 4.619 4.740 0.004 0.000 0.188 282 N C -0.388 175.282 175.510 0.267 0.000 1.146 282 N CA 0.363 53.541 53.050 0.214 0.000 0.893 282 N CB -0.533 38.054 38.487 0.167 0.000 0.975 282 N HN 0.404 nan 8.380 nan 0.000 0.451 283 H N 0.356 119.525 119.070 0.166 0.000 2.467 283 H HA 0.274 4.832 4.556 0.003 0.000 0.326 283 H C 1.412 176.848 175.328 0.179 0.000 1.094 283 H CA -0.710 55.422 56.048 0.140 0.000 1.253 283 H CB 1.784 31.590 29.762 0.074 0.000 1.439 283 H HN -0.098 nan 8.280 nan 0.000 0.479 284 V N 1.882 121.822 119.914 0.044 0.000 3.026 284 V HA -0.154 3.969 4.120 0.004 0.000 0.265 284 V C 1.662 177.890 176.094 0.223 0.000 1.121 284 V CA 1.789 64.173 62.300 0.140 0.000 1.142 284 V CB -0.704 31.137 31.823 0.030 0.000 0.730 284 V HN 0.744 nan 8.190 nan 0.000 0.503 285 S N -0.934 115.023 115.700 0.428 0.000 2.522 285 S HA 0.049 4.522 4.470 0.004 0.000 0.227 285 S C 1.768 176.483 174.600 0.193 0.000 0.986 285 S CA 0.356 58.725 58.200 0.282 0.000 0.929 285 S CB -0.190 63.159 63.200 0.248 0.000 0.769 285 S HN 0.558 nan 8.310 nan 0.000 0.529 286 K N -0.187 120.351 120.400 0.230 0.000 2.335 286 K HA 0.327 4.649 4.320 0.004 0.000 0.195 286 K C -0.682 176.151 176.600 0.388 0.000 1.058 286 K CA 0.305 56.712 56.287 0.201 0.000 0.988 286 K CB 0.187 32.714 32.500 0.043 0.000 0.880 286 K HN 0.590 nan 8.250 nan 0.000 0.513 287 Y N 0.084 120.529 120.300 0.242 0.000 2.358 287 Y HA 0.190 4.742 4.550 0.004 0.000 0.324 287 Y C -0.380 175.637 175.900 0.196 0.000 1.123 287 Y CA -1.476 56.762 58.100 0.230 0.000 1.067 287 Y CB 0.994 39.601 38.460 0.245 0.000 1.230 287 Y HN 0.110 nan 8.280 nan 0.000 0.429 288 C N 2.783 121.831 119.300 -0.420 0.000 3.596 288 C HA 0.714 5.177 4.460 0.004 0.000 0.268 288 C C 1.607 176.389 174.990 -0.348 0.000 1.912 288 C CA 0.352 59.201 59.018 -0.282 0.000 1.721 288 C CB -0.531 27.183 27.740 -0.043 0.000 3.328 288 C HN 0.940 nan 8.230 nan 0.000 0.500 289 A N 1.914 124.313 122.820 -0.702 0.000 1.969 289 A HA 0.348 4.670 4.320 0.004 0.000 0.218 289 A C 1.236 178.841 177.584 0.034 0.000 1.169 289 A CA 1.715 53.635 52.037 -0.196 0.000 0.635 289 A CB -0.412 18.556 19.000 -0.053 0.000 0.810 289 A HN 1.284 nan 8.150 nan 0.000 0.445 290 S N -2.658 112.936 115.700 -0.177 0.000 2.588 290 S HA 0.698 5.171 4.470 0.004 0.000 0.275 290 S C -0.337 174.372 174.600 0.181 0.000 1.130 290 S CA -0.642 57.602 58.200 0.072 0.000 0.855 290 S CB 1.338 64.468 63.200 -0.117 0.000 1.116 290 S HN 0.173 nan 8.310 nan 0.000 0.472 291 L N 0.974 122.264 121.223 0.112 0.000 3.135 291 L HA 0.386 4.728 4.340 0.004 0.000 0.279 291 L C 2.020 178.791 176.870 -0.166 0.000 1.200 291 L CA -0.013 54.789 54.840 -0.063 0.000 1.016 291 L CB 0.112 42.127 42.059 -0.074 0.000 1.391 291 L HN 0.954 nan 8.230 nan 0.000 0.588 292 G N 0.208 109.023 108.800 0.024 0.000 2.471 292 G HA2 -0.233 3.729 3.960 0.004 0.000 0.219 292 G HA3 -0.233 3.729 3.960 0.004 0.000 0.219 292 G C 1.371 176.300 174.900 0.048 0.000 1.125 292 G CA 0.671 45.785 45.100 0.024 0.000 0.775 292 G HN 0.595 nan 8.290 nan 0.000 0.548 293 H N 0.110 119.219 119.070 0.064 0.000 2.545 293 H HA 0.141 4.699 4.556 0.003 0.000 0.282 293 H C 1.405 176.772 175.328 0.066 0.000 1.020 293 H CA 0.908 56.992 56.048 0.059 0.000 1.243 293 H CB 0.028 29.816 29.762 0.042 0.000 1.377 293 H HN 0.171 nan 8.280 nan 0.000 0.581 294 K N 1.048 121.235 120.400 -0.355 0.000 2.426 294 K HA 0.246 4.568 4.320 0.004 0.000 0.193 294 K C 0.705 177.242 176.600 -0.105 0.000 1.028 294 K CA 0.399 56.551 56.287 -0.224 0.000 1.047 294 K CB 0.305 32.632 32.500 -0.288 0.000 0.821 294 K HN 0.321 nan 8.250 nan 0.000 0.513 295 A N 2.433 125.217 122.820 -0.060 0.000 2.454 295 A HA 0.158 4.481 4.320 0.004 0.000 0.260 295 A C 0.192 177.820 177.584 0.074 0.000 1.106 295 A CA -0.357 51.648 52.037 -0.054 0.000 0.780 295 A CB 0.079 19.043 19.000 -0.060 0.000 1.044 295 A HN 0.138 nan 8.150 nan 0.000 0.498 296 N N 0.610 119.279 118.700 -0.052 0.000 2.424 296 N HA 0.176 4.918 4.740 0.004 0.000 0.257 296 N C -0.134 175.258 175.510 -0.198 0.000 1.250 296 N CA -0.028 52.977 53.050 -0.076 0.000 0.946 296 N CB 0.472 38.845 38.487 -0.189 0.000 1.175 296 N HN 0.865 nan 8.380 nan 0.000 0.477 297 H N -0.977 117.719 119.070 -0.623 0.000 2.525 297 H HA 0.402 4.960 4.556 0.004 0.000 0.339 297 H C -0.683 174.358 175.328 -0.478 0.000 1.109 297 H CA 0.026 55.583 56.048 -0.818 0.000 1.352 297 H CB 0.687 29.767 29.762 -1.136 0.000 1.461 297 H HN 0.308 nan 8.280 nan 0.000 0.533 298 S N 3.595 118.487 115.700 -1.347 0.000 2.536 298 S HA 0.228 4.700 4.470 0.004 0.000 0.271 298 S C -0.251 173.590 174.600 -1.265 0.000 1.134 298 S CA -0.756 56.795 58.200 -1.083 0.000 0.897 298 S CB 0.397 63.295 63.200 -0.504 0.000 1.094 298 S HN 0.578 nan 8.310 nan 0.000 0.473 299 F N 2.138 121.623 119.950 -0.774 0.000 2.661 299 F HA 0.133 4.662 4.527 0.003 0.000 0.298 299 F C 1.899 177.325 175.800 -0.624 0.000 1.137 299 F CA 0.706 58.223 58.000 -0.805 0.000 1.454 299 F CB 0.226 38.354 39.000 -1.452 0.000 1.103 299 F HN 0.650 nan 8.300 nan 0.000 0.577 300 T N -0.615 113.781 114.554 -0.263 0.000 3.390 300 T HA 0.362 4.715 4.350 0.004 0.000 0.351 300 T C -2.556 172.050 174.700 -0.156 0.000 1.759 300 T CA -1.945 60.080 62.100 -0.125 0.000 1.561 300 T CB 0.423 69.279 68.868 -0.019 0.000 1.011 300 T HN -0.197 nan 8.240 nan 0.000 0.689 301 P HA 0.314 nan 4.420 nan 0.000 0.276 301 P C 0.019 177.234 177.300 -0.140 0.000 1.244 301 P CA -0.508 62.468 63.100 -0.206 0.000 0.801 301 P CB 1.017 32.585 31.700 -0.220 0.000 1.006 302 N N -0.393 118.218 118.700 -0.147 0.000 2.280 302 N HA 0.072 4.814 4.740 0.004 0.000 0.192 302 N C -0.292 175.152 175.510 -0.109 0.000 1.109 302 N CA -0.022 52.961 53.050 -0.111 0.000 0.855 302 N CB -0.427 37.996 38.487 -0.107 0.000 0.974 302 N HN 0.196 nan 8.380 nan 0.000 0.482 303 C N 0.321 119.537 119.300 -0.141 0.000 3.080 303 C HA 0.778 5.240 4.460 0.004 0.000 0.307 303 C C -0.368 174.526 174.990 -0.160 0.000 1.311 303 C CA -1.175 57.757 59.018 -0.144 0.000 1.533 303 C CB 1.046 28.674 27.740 -0.187 0.000 1.970 303 C HN 0.436 nan 8.230 nan 0.000 0.467 304 I N -1.266 119.224 120.570 -0.134 0.000 2.892 304 I HA 0.625 4.797 4.170 0.004 0.000 0.306 304 I C -1.197 174.835 176.117 -0.142 0.000 1.078 304 I CA -0.783 60.445 61.300 -0.120 0.000 1.032 304 I CB 0.760 38.757 38.000 -0.005 0.000 1.229 304 I HN 0.582 nan 8.210 nan 0.000 0.435 305 Y N 1.273 121.599 120.300 0.043 0.000 2.346 305 Y HA 0.484 5.036 4.550 0.003 0.000 0.330 305 Y C 0.063 176.011 175.900 0.079 0.000 1.178 305 Y CA 0.311 58.446 58.100 0.057 0.000 1.331 305 Y CB 0.703 39.192 38.460 0.049 0.000 1.253 305 Y HN 0.553 nan 8.280 nan 0.000 0.529 306 D N 1.569 122.139 120.400 0.285 0.000 2.645 306 D HA 0.329 4.971 4.640 0.004 0.000 0.228 306 D C -0.736 175.720 176.300 0.259 0.000 1.148 306 D CA -0.673 53.468 54.000 0.235 0.000 0.860 306 D CB 1.502 42.434 40.800 0.220 0.000 1.548 306 D HN 0.268 nan 8.370 nan 0.000 0.460 307 M N 1.458 121.184 119.600 0.210 0.000 2.252 307 M HA 0.242 4.725 4.480 0.004 0.000 0.333 307 M C -0.298 176.174 176.300 0.287 0.000 1.111 307 M CA 0.194 55.614 55.300 0.199 0.000 1.140 307 M CB -0.250 32.424 32.600 0.124 0.000 1.538 307 M HN 0.370 nan 8.290 nan 0.000 0.448 308 F N 1.027 121.045 119.950 0.113 0.000 2.588 308 F HA 0.488 5.017 4.527 0.004 0.000 0.314 308 F C -1.203 174.597 175.800 0.001 0.000 1.134 308 F CA -0.841 57.229 58.000 0.117 0.000 0.961 308 F CB 1.365 40.525 39.000 0.266 0.000 1.239 308 F HN 0.200 nan 8.300 nan 0.000 0.448 309 V N 5.959 125.505 119.914 -0.613 0.000 2.311 309 V HA 0.271 4.394 4.120 0.004 0.000 0.275 309 V C -0.284 175.502 176.094 -0.515 0.000 1.022 309 V CA -0.497 61.466 62.300 -0.562 0.000 0.830 309 V CB 0.689 31.863 31.823 -1.081 0.000 1.012 309 V HN 0.669 nan 8.190 nan 0.000 0.452 310 H N 8.215 127.182 119.070 -0.172 0.000 2.463 310 H HA 0.387 4.945 4.556 0.004 0.000 0.332 310 H C -1.801 173.298 175.328 -0.382 0.000 1.127 310 H CA -2.001 53.911 56.048 -0.226 0.000 1.238 310 H CB 2.944 32.654 29.762 -0.085 0.000 1.478 310 H HN 0.317 nan 8.280 nan 0.000 0.499 311 P HA -0.059 nan 4.420 nan 0.000 0.225 311 P C 1.307 178.549 177.300 -0.096 0.000 1.156 311 P CA 0.821 63.662 63.100 -0.432 0.000 0.787 311 P CB 0.770 32.043 31.700 -0.713 0.000 0.802 312 R N -0.621 119.826 120.500 -0.089 0.000 2.074 312 R HA 0.117 4.459 4.340 0.004 0.000 0.218 312 R C 2.170 178.288 176.300 -0.303 0.000 1.137 312 R CA 0.650 56.588 56.100 -0.270 0.000 0.998 312 R CB -0.458 29.481 30.300 -0.602 0.000 0.895 312 R HN 0.048 nan 8.270 nan 0.000 0.442 313 F N 0.848 120.779 119.950 -0.032 0.000 2.615 313 F HA 0.243 4.773 4.527 0.004 0.000 0.297 313 F C 1.536 177.310 175.800 -0.043 0.000 1.124 313 F CA 0.354 58.248 58.000 -0.177 0.000 1.451 313 F CB 0.212 39.005 39.000 -0.346 0.000 1.103 313 F HN 0.416 nan 8.300 nan 0.000 0.569 314 G N 0.499 109.463 108.800 0.273 0.000 2.584 314 G HA2 -0.234 3.729 3.960 0.004 0.000 0.229 314 G HA3 -0.234 3.729 3.960 0.004 0.000 0.229 314 G C -2.888 172.114 174.900 0.170 0.000 1.320 314 G CA -1.045 44.246 45.100 0.318 0.000 0.891 314 G HN -0.014 nan 8.290 nan 0.000 0.573 315 P HA 0.522 nan 4.420 nan 0.000 0.281 315 P C 0.231 177.588 177.300 0.096 0.000 1.286 315 P CA 0.249 63.394 63.100 0.075 0.000 0.772 315 P CB 0.191 31.920 31.700 0.049 0.000 0.862 316 I N -0.417 120.238 120.570 0.143 0.000 3.631 316 I HA 0.652 4.824 4.170 0.004 0.000 0.294 316 I C -0.658 175.568 176.117 0.181 0.000 1.154 316 I CA -1.474 59.903 61.300 0.128 0.000 1.092 316 I CB 1.581 39.649 38.000 0.114 0.000 1.367 316 I HN -0.081 nan 8.210 nan 0.000 0.470 317 K N 0.247 120.751 120.400 0.173 0.000 2.295 317 K HA 0.707 5.030 4.320 0.004 0.000 0.239 317 K C -1.212 175.574 176.600 0.309 0.000 0.991 317 K CA -0.714 55.712 56.287 0.232 0.000 0.845 317 K CB 2.188 34.766 32.500 0.130 0.000 1.197 317 K HN 0.881 nan 8.250 nan 0.000 0.441 318 C N -0.796 118.704 119.300 0.333 0.000 2.913 318 C HA 0.696 5.158 4.460 0.004 0.000 0.322 318 C C -0.275 174.819 174.990 0.173 0.000 1.292 318 C CA -1.113 58.037 59.018 0.221 0.000 1.649 318 C CB 0.067 27.890 27.740 0.139 0.000 2.139 318 C HN 0.739 nan 8.230 nan 0.000 0.475 319 I N 2.114 122.694 120.570 0.016 0.000 2.321 319 I HA 0.497 4.670 4.170 0.004 0.000 0.291 319 I C 0.255 176.338 176.117 -0.056 0.000 0.998 319 I CA -0.043 61.217 61.300 -0.067 0.000 1.227 319 I CB 0.810 38.729 38.000 -0.135 0.000 1.368 319 I HN 0.747 nan 8.210 nan 0.000 0.466 320 R N 4.704 125.188 120.500 -0.026 0.000 2.599 320 R HA 0.451 4.793 4.340 0.004 0.000 0.295 320 R C -0.354 175.934 176.300 -0.021 0.000 0.963 320 R CA -0.495 55.614 56.100 0.014 0.000 0.883 320 R CB 1.757 32.104 30.300 0.079 0.000 1.171 320 R HN 0.745 nan 8.270 nan 0.000 0.450 321 T N 1.312 115.857 114.554 -0.015 0.000 2.926 321 T HA 0.136 4.488 4.350 0.004 0.000 0.307 321 T C 1.359 176.051 174.700 -0.013 0.000 1.059 321 T CA -0.577 61.505 62.100 -0.031 0.000 1.122 321 T CB 0.763 69.615 68.868 -0.026 0.000 0.972 321 T HN 0.588 nan 8.240 nan 0.000 0.545 322 L N 1.084 122.291 121.223 -0.027 0.000 2.307 322 L HA 0.223 4.566 4.340 0.004 0.000 0.211 322 L C 1.424 178.290 176.870 -0.007 0.000 1.099 322 L CA 0.528 55.359 54.840 -0.014 0.000 0.816 322 L CB -0.143 41.900 42.059 -0.027 0.000 0.952 322 L HN 0.804 nan 8.230 nan 0.000 0.455 323 R N -1.483 119.008 120.500 -0.014 0.000 2.795 323 R HA 0.657 5.000 4.340 0.004 0.000 0.268 323 R C -0.719 175.575 176.300 -0.011 0.000 1.041 323 R CA -0.641 55.453 56.100 -0.009 0.000 0.927 323 R CB 1.028 31.320 30.300 -0.013 0.000 1.235 323 R HN -0.174 nan 8.270 nan 0.000 0.463 324 A N 0.967 123.783 122.820 -0.006 0.000 2.561 324 A HA 0.407 4.729 4.320 0.004 0.000 0.234 324 A C -0.136 177.440 177.584 -0.014 0.000 1.055 324 A CA -0.034 51.999 52.037 -0.006 0.000 0.756 324 A CB 0.230 19.230 19.000 -0.001 0.000 0.986 324 A HN 0.371 nan 8.150 nan 0.000 0.505 325 V N 2.752 122.657 119.914 -0.015 0.000 2.823 325 V HA 0.321 4.443 4.120 0.004 0.000 0.312 325 V C 0.145 176.234 176.094 -0.008 0.000 1.072 325 V CA -0.699 61.589 62.300 -0.021 0.000 0.937 325 V CB 1.899 33.698 31.823 -0.039 0.000 1.013 325 V HN 1.063 nan 8.190 nan 0.000 0.430 326 E N 1.521 121.720 120.200 -0.001 0.000 2.312 326 E HA 0.639 4.991 4.350 0.004 0.000 0.259 326 E C -0.009 176.608 176.600 0.029 0.000 1.122 326 E CA -0.526 55.882 56.400 0.013 0.000 0.922 326 E CB 1.288 30.998 29.700 0.018 0.000 1.109 326 E HN 0.860 nan 8.360 nan 0.000 0.442 327 A N 1.830 124.674 122.820 0.040 0.000 2.498 327 A HA 0.025 4.347 4.320 0.004 0.000 0.239 327 A C 0.140 177.788 177.584 0.106 0.000 1.068 327 A CA 0.050 52.129 52.037 0.069 0.000 0.766 327 A CB -0.027 19.006 19.000 0.054 0.000 1.003 327 A HN 0.827 nan 8.150 nan 0.000 0.497 328 D N -0.466 120.045 120.400 0.184 0.000 3.012 328 D HA -0.168 4.474 4.640 0.004 0.000 0.222 328 D C 0.229 176.691 176.300 0.270 0.000 1.167 328 D CA 1.648 55.805 54.000 0.262 0.000 0.854 328 D CB -1.129 39.786 40.800 0.193 0.000 1.107 328 D HN 0.916 nan 8.370 nan 0.000 0.421 329 E N 1.014 121.305 120.200 0.152 0.000 2.313 329 E HA 0.212 4.565 4.350 0.004 0.000 0.276 329 E C 0.013 176.583 176.600 -0.050 0.000 1.031 329 E CA -0.427 56.017 56.400 0.073 0.000 0.857 329 E CB 0.912 30.610 29.700 -0.003 0.000 1.040 329 E HN 0.141 nan 8.360 nan 0.000 0.408 330 E N 4.047 124.103 120.200 -0.239 0.000 2.344 330 E HA 0.103 4.456 4.350 0.004 0.000 0.270 330 E C -0.798 175.518 176.600 -0.475 0.000 1.021 330 E CA -0.306 55.622 56.400 -0.788 0.000 0.887 330 E CB 0.598 29.794 29.700 -0.840 0.000 0.997 330 E HN 0.450 nan 8.360 nan 0.000 0.429 331 L N 4.311 125.235 121.223 -0.497 0.000 2.292 331 L HA 0.403 4.745 4.340 0.004 0.000 0.284 331 L C 0.174 176.856 176.870 -0.314 0.000 1.065 331 L CA -0.534 54.110 54.840 -0.327 0.000 0.806 331 L CB 1.353 43.243 42.059 -0.281 0.000 1.175 331 L HN 0.655 nan 8.230 nan 0.000 0.431 332 T N 0.092 114.486 114.554 -0.266 0.000 2.903 332 T HA 0.771 5.123 4.350 0.004 0.000 0.299 332 T C -0.521 174.023 174.700 -0.260 0.000 1.093 332 T CA -0.778 61.163 62.100 -0.266 0.000 1.002 332 T CB 2.037 70.727 68.868 -0.296 0.000 1.127 332 T HN 0.382 nan 8.240 nan 0.000 0.488 333 V N -1.152 118.614 119.914 -0.247 0.000 3.040 333 V HA 0.979 5.101 4.120 0.004 0.000 0.312 333 V C 0.132 176.120 176.094 -0.177 0.000 1.115 333 V CA -1.545 60.603 62.300 -0.253 0.000 0.998 333 V CB 1.260 32.808 31.823 -0.459 0.000 1.042 333 V HN 1.420 nan 8.190 nan 0.000 0.433 334 A N 1.532 124.285 122.820 -0.111 0.000 2.354 334 A HA 0.582 4.904 4.320 0.004 0.000 0.281 334 A C 0.268 178.056 177.584 0.339 0.000 1.174 334 A CA -0.323 51.709 52.037 -0.008 0.000 0.828 334 A CB -0.154 18.850 19.000 0.008 0.000 1.099 334 A HN 0.857 nan 8.150 nan 0.000 0.516 335 Y N 2.181 122.676 120.300 0.324 0.000 2.421 335 Y HA 0.079 4.631 4.550 0.003 0.000 0.292 335 Y C 2.076 177.823 175.900 -0.255 0.000 1.136 335 Y CA 0.602 58.683 58.100 -0.033 0.000 1.255 335 Y CB -0.669 37.567 38.460 -0.372 0.000 0.991 335 Y HN 1.093 nan 8.280 nan 0.000 0.552 336 G N -0.395 108.454 108.800 0.081 0.000 2.272 336 G HA2 -0.321 3.641 3.960 0.004 0.000 0.280 336 G HA3 -0.321 3.641 3.960 0.004 0.000 0.280 336 G C -0.233 174.657 174.900 -0.016 0.000 1.067 336 G CA -0.178 44.956 45.100 0.058 0.000 0.902 336 G HN 0.433 nan 8.290 nan 0.000 0.500 337 Y N -0.278 120.078 120.300 0.094 0.000 2.379 337 Y HA 0.294 4.846 4.550 0.004 0.000 0.337 337 Y C 1.102 177.055 175.900 0.087 0.000 1.238 337 Y CA -0.490 57.608 58.100 -0.002 0.000 1.405 337 Y CB 0.628 38.869 38.460 -0.365 0.000 1.310 337 Y HN 0.192 nan 8.280 nan 0.000 0.569 338 D N 1.410 121.977 120.400 0.279 0.000 2.358 338 D HA 0.016 4.659 4.640 0.004 0.000 0.258 338 D C 0.374 176.851 176.300 0.296 0.000 1.223 338 D CA 0.422 54.529 54.000 0.179 0.000 0.886 338 D CB 0.288 41.171 40.800 0.138 0.000 1.120 338 D HN 0.588 nan 8.370 nan 0.000 0.482 339 H N 1.053 120.234 119.070 0.184 0.000 2.535 339 H HA 0.086 4.645 4.556 0.004 0.000 0.273 339 H C 0.096 175.489 175.328 0.108 0.000 0.983 339 H CA 0.085 56.236 56.048 0.172 0.000 1.238 339 H CB 0.528 30.401 29.762 0.185 0.000 1.412 339 H HN 0.250 nan 8.280 nan 0.000 0.562 340 S N 1.092 116.911 115.700 0.198 0.000 2.386 340 S HA 0.238 4.710 4.470 0.004 0.000 0.152 340 S C -2.616 172.038 174.600 0.089 0.000 1.511 340 S CA -1.297 56.977 58.200 0.123 0.000 1.246 340 S CB 1.229 64.490 63.200 0.102 0.000 1.338 340 S HN 0.071 nan 8.310 nan 0.000 0.409 348 E N 1.909 122.172 120.200 0.105 0.000 1.791 348 E HA 0.559 4.911 4.350 0.004 0.000 0.263 348 E C -0.779 175.837 176.600 0.026 0.000 1.213 348 E CA 0.145 56.627 56.400 0.137 0.000 0.991 348 E CB -0.523 29.277 29.700 0.167 0.000 1.068 348 E HN 0.653 nan 8.360 nan 0.000 0.417 349 A N 4.556 127.192 122.820 -0.307 0.000 2.608 349 A HA 0.614 4.936 4.320 0.004 0.000 0.292 349 A C -2.819 173.850 177.584 -1.524 0.000 1.066 349 A CA -1.435 49.911 52.037 -1.151 0.000 0.676 349 A CB 1.227 19.751 19.000 -0.792 0.000 1.277 349 A HN 0.400 nan 8.150 nan 0.000 0.413 350 P HA 0.215 nan 4.420 nan 0.000 0.272 350 P C 0.409 177.213 177.300 -0.828 0.000 1.240 350 P CA 0.125 62.423 63.100 -1.337 0.000 0.791 350 P CB 0.876 31.940 31.700 -1.061 0.000 0.978 351 E N 1.352 121.286 120.200 -0.443 0.000 2.051 351 E HA -0.163 4.189 4.350 0.004 0.000 0.192 351 E C 1.795 178.299 176.600 -0.159 0.000 0.991 351 E CA 1.701 57.970 56.400 -0.218 0.000 0.799 351 E CB -0.814 28.852 29.700 -0.056 0.000 0.748 351 E HN 0.605 nan 8.360 nan 0.000 0.449 352 W N -0.277 121.011 121.300 -0.020 0.000 2.364 352 W HA -0.217 4.445 4.660 0.003 0.000 0.281 352 W C 1.692 178.246 176.519 0.059 0.000 1.219 352 W CA 0.835 58.192 57.345 0.020 0.000 1.220 352 W CB -1.232 28.244 29.460 0.026 0.000 1.127 352 W HN 0.176 nan 8.180 nan 0.000 0.556 353 Y N 2.029 121.778 120.300 -0.917 0.000 2.269 353 Y HA -0.094 4.457 4.550 0.003 0.000 0.294 353 Y C 2.955 178.669 175.900 -0.309 0.000 1.120 353 Y CA 2.255 59.862 58.100 -0.822 0.000 1.159 353 Y CB -0.600 37.043 38.460 -1.363 0.000 1.024 353 Y HN -0.101 nan 8.280 nan 0.000 0.532 354 Q N -0.554 119.174 119.800 -0.120 0.000 2.096 354 Q HA -0.199 4.143 4.340 0.004 0.000 0.204 354 Q C 2.290 178.242 176.000 -0.080 0.000 0.982 354 Q CA 2.045 57.798 55.803 -0.082 0.000 0.850 354 Q CB -0.331 28.345 28.738 -0.104 0.000 0.901 354 Q HN 0.382 nan 8.270 nan 0.000 0.422 355 V N 0.959 120.848 119.914 -0.042 0.000 2.255 355 V HA -0.294 3.828 4.120 0.004 0.000 0.247 355 V C 2.129 178.232 176.094 0.014 0.000 1.051 355 V CA 2.235 64.536 62.300 0.002 0.000 1.018 355 V CB -0.497 31.359 31.823 0.055 0.000 0.641 355 V HN 0.402 nan 8.190 nan 0.000 0.445 356 E N -0.402 119.837 120.200 0.065 0.000 2.153 356 E HA -0.249 4.104 4.350 0.004 0.000 0.194 356 E C 2.036 178.664 176.600 0.046 0.000 0.988 356 E CA 1.120 57.607 56.400 0.145 0.000 0.811 356 E CB -0.162 29.722 29.700 0.306 0.000 0.746 356 E HN 0.431 nan 8.360 nan 0.000 0.466 357 L N 1.068 122.199 121.223 -0.153 0.000 2.131 357 L HA -0.139 4.203 4.340 0.004 0.000 0.210 357 L C 1.657 178.349 176.870 -0.297 0.000 1.092 357 L CA 1.809 56.352 54.840 -0.495 0.000 0.759 357 L CB -0.182 41.578 42.059 -0.497 0.000 0.903 357 L HN -0.029 nan 8.230 nan 0.000 0.435 358 K N -0.704 119.599 120.400 -0.161 0.000 2.031 358 K HA 0.009 4.331 4.320 0.004 0.000 0.205 358 K C 2.137 178.684 176.600 -0.088 0.000 1.049 358 K CA 1.098 57.316 56.287 -0.116 0.000 0.939 358 K CB -0.366 32.089 32.500 -0.076 0.000 0.717 358 K HN 0.420 nan 8.250 nan 0.000 0.438 359 A N 1.486 124.283 122.820 -0.039 0.000 1.873 359 A HA -0.232 4.090 4.320 0.004 0.000 0.218 359 A C 2.035 179.615 177.584 -0.006 0.000 1.193 359 A CA 1.582 53.616 52.037 -0.005 0.000 0.629 359 A CB -0.864 18.165 19.000 0.047 0.000 0.826 359 A HN 0.367 nan 8.150 nan 0.000 0.447 360 F N 0.674 120.508 119.950 -0.193 0.000 2.095 360 F HA -0.233 4.296 4.527 0.003 0.000 0.298 360 F C 2.452 178.117 175.800 -0.225 0.000 1.104 360 F CA 2.296 60.146 58.000 -0.249 0.000 1.232 360 F CB -0.719 37.934 39.000 -0.579 0.000 0.987 360 F HN 0.355 nan 8.300 nan 0.000 0.475 361 Q N -0.137 119.453 119.800 -0.349 0.000 2.124 361 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 361 Q C 2.462 178.289 176.000 -0.289 0.000 0.977 361 Q CA 1.591 57.167 55.803 -0.379 0.000 0.850 361 Q CB -0.498 28.100 28.738 -0.234 0.000 0.901 361 Q HN 0.548 nan 8.270 nan 0.000 0.429 362 A N 0.778 123.483 122.820 -0.193 0.000 1.865 362 A HA -0.236 4.086 4.320 0.004 0.000 0.217 362 A C 2.300 179.794 177.584 -0.149 0.000 1.191 362 A CA 2.128 54.084 52.037 -0.136 0.000 0.623 362 A CB -1.395 17.555 19.000 -0.083 0.000 0.826 362 A HN 0.559 nan 8.150 nan 0.000 0.444 363 T N -1.921 112.538 114.554 -0.158 0.000 2.996 363 T HA -0.084 4.268 4.350 0.004 0.000 0.271 363 T C 0.972 175.565 174.700 -0.179 0.000 1.126 363 T CA 1.266 63.289 62.100 -0.129 0.000 1.103 363 T CB -0.375 68.451 68.868 -0.070 0.000 0.870 363 T HN 0.618 nan 8.240 nan 0.000 0.528 364 Q N 0.000 119.632 119.800 -0.280 0.000 2.315 364 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 364 Q CA 0.000 55.645 55.803 -0.263 0.000 1.022 364 Q CB 0.000 28.497 28.738 -0.402 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481