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 2fx9_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.919 176.000 -0.135 0.000 1.003 1 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 2 V N 1.338 121.094 119.914 -0.263 0.000 2.435 2 V HA 0.660 4.782 4.120 0.002 0.000 0.290 2 V C -0.700 175.288 176.094 -0.176 0.000 1.030 2 V CA -0.463 61.639 62.300 -0.329 0.000 0.881 2 V CB 1.679 33.038 31.823 -0.774 0.000 0.983 2 V HN 0.657 nan 8.190 nan 0.000 0.445 3 Q N 4.260 124.005 119.800 -0.092 0.000 2.292 3 Q HA 0.593 4.935 4.340 0.002 0.000 0.270 3 Q C -1.849 174.139 176.000 -0.019 0.000 1.024 3 Q CA -0.584 55.202 55.803 -0.029 0.000 0.768 3 Q CB 1.918 30.645 28.738 -0.017 0.000 1.250 3 Q HN 0.716 nan 8.270 nan 0.000 0.447 4 L N 3.485 124.710 121.223 0.003 0.000 2.296 4 L HA 0.625 4.967 4.340 0.002 0.000 0.286 4 L C -0.687 176.188 176.870 0.008 0.000 1.023 4 L CA -0.999 53.834 54.840 -0.010 0.000 0.812 4 L CB 1.764 43.802 42.059 -0.034 0.000 1.223 4 L HN 0.317 nan 8.230 nan 0.000 0.421 5 V N 3.452 123.362 119.914 -0.006 0.000 2.407 5 V HA 0.316 4.437 4.120 0.002 0.000 0.291 5 V C -0.116 175.984 176.094 0.009 0.000 1.018 5 V CA -0.554 61.751 62.300 0.008 0.000 0.842 5 V CB 1.664 33.487 31.823 -0.000 0.000 0.996 5 V HN 0.773 nan 8.190 nan 0.000 0.426 6 Q N 1.918 121.741 119.800 0.038 0.000 2.212 6 Q HA 0.539 4.881 4.340 0.002 0.000 0.238 6 Q C 0.341 176.373 176.000 0.053 0.000 0.955 6 Q CA -0.563 55.281 55.803 0.068 0.000 0.906 6 Q CB 1.696 30.502 28.738 0.114 0.000 1.215 6 Q HN 0.854 nan 8.270 nan 0.000 0.478 7 S N -0.176 115.561 115.700 0.061 0.000 2.608 7 S HA 0.384 4.856 4.470 0.002 0.000 0.261 7 S C 0.504 175.121 174.600 0.028 0.000 1.314 7 S CA -0.639 57.583 58.200 0.037 0.000 0.992 7 S CB 0.418 63.640 63.200 0.037 0.000 0.935 7 S HN 0.713 nan 8.310 nan 0.000 0.564 8 G N -0.411 108.397 108.800 0.013 0.000 2.651 8 G HA2 0.501 4.463 3.960 0.002 0.000 0.260 8 G HA3 0.501 4.463 3.960 0.002 0.000 0.260 8 G C 0.208 175.105 174.900 -0.004 0.000 1.216 8 G CA -0.512 44.590 45.100 0.003 0.000 0.913 8 G HN 1.163 nan 8.290 nan 0.000 0.535 9 A N -0.335 122.479 122.820 -0.011 0.000 2.520 9 A HA 0.439 4.761 4.320 0.002 0.000 0.235 9 A C 0.396 177.967 177.584 -0.020 0.000 1.065 9 A CA 0.414 52.441 52.037 -0.016 0.000 0.764 9 A CB 0.148 19.133 19.000 -0.026 0.000 1.002 9 A HN 0.612 nan 8.150 nan 0.000 0.502 10 E N 0.366 120.554 120.200 -0.020 0.000 2.314 10 E HA 0.493 4.845 4.350 0.002 0.000 0.272 10 E C -1.643 174.958 176.600 0.002 0.000 0.884 10 E CA -0.749 55.640 56.400 -0.019 0.000 0.753 10 E CB 2.250 31.924 29.700 -0.043 0.000 1.213 10 E HN 0.339 nan 8.360 nan 0.000 0.432 11 V N 3.161 123.088 119.914 0.022 0.000 2.378 11 V HA 0.371 4.493 4.120 0.002 0.000 0.288 11 V C -0.258 175.880 176.094 0.073 0.000 1.016 11 V CA -0.772 61.572 62.300 0.074 0.000 0.840 11 V CB 1.228 33.115 31.823 0.107 0.000 0.994 11 V HN 0.430 nan 8.190 nan 0.000 0.431 12 K N 3.913 124.359 120.400 0.076 0.000 2.371 12 K HA 0.625 4.947 4.320 0.002 0.000 0.251 12 K C -0.454 176.182 176.600 0.060 0.000 0.934 12 K CA -0.784 55.530 56.287 0.045 0.000 0.798 12 K CB 2.944 35.446 32.500 0.003 0.000 1.204 12 K HN 0.544 nan 8.250 nan 0.000 0.427 13 R N 1.557 122.079 120.500 0.036 0.000 2.500 13 R HA 0.310 4.652 4.340 0.002 0.000 0.275 13 R C -2.215 174.094 176.300 0.015 0.000 1.051 13 R CA -1.824 54.291 56.100 0.025 0.000 1.088 13 R CB 0.248 30.554 30.300 0.010 0.000 1.063 13 R HN 0.227 nan 8.270 nan 0.000 0.511 14 P HA -0.053 nan 4.420 nan 0.000 0.262 14 P C 0.452 177.752 177.300 0.000 0.000 1.182 14 P CA 1.078 64.183 63.100 0.008 0.000 0.761 14 P CB 0.555 32.257 31.700 0.004 0.000 0.795 15 G N 1.718 110.518 108.800 -0.001 0.000 2.217 15 G HA2 -0.246 3.716 3.960 0.002 0.000 0.246 15 G HA3 -0.246 3.716 3.960 0.002 0.000 0.246 15 G C 0.527 175.419 174.900 -0.015 0.000 0.990 15 G CA 0.331 45.427 45.100 -0.007 0.000 0.627 15 G HN 0.775 nan 8.290 nan 0.000 0.522 16 S N -0.403 115.288 115.700 -0.016 0.000 2.652 16 S HA 0.810 5.281 4.470 0.002 0.000 0.267 16 S C 0.271 174.847 174.600 -0.041 0.000 1.201 16 S CA 0.594 58.778 58.200 -0.025 0.000 0.996 16 S CB 1.834 65.022 63.200 -0.020 0.000 1.054 16 S HN 0.887 nan 8.310 nan 0.000 0.561 17 S N -0.640 115.027 115.700 -0.055 0.000 2.566 17 S HA 0.754 5.226 4.470 0.002 0.000 0.298 17 S C -1.163 173.378 174.600 -0.100 0.000 1.083 17 S CA -0.692 57.459 58.200 -0.082 0.000 0.978 17 S CB 1.605 64.757 63.200 -0.081 0.000 1.073 17 S HN 0.878 nan 8.310 nan 0.000 0.491 18 V N 1.913 121.739 119.914 -0.147 0.000 2.789 18 V HA 0.748 4.869 4.120 0.002 0.000 0.311 18 V C -1.187 174.779 176.094 -0.214 0.000 1.073 18 V CA -0.113 62.083 62.300 -0.174 0.000 0.921 18 V CB 2.293 33.982 31.823 -0.222 0.000 1.009 18 V HN 0.910 nan 8.190 nan 0.000 0.426 19 T N 5.580 120.031 114.554 -0.171 0.000 2.840 19 T HA 0.606 4.957 4.350 0.002 0.000 0.287 19 T C -0.819 173.799 174.700 -0.136 0.000 0.991 19 T CA -0.285 61.721 62.100 -0.157 0.000 0.964 19 T CB 1.410 70.234 68.868 -0.073 0.000 0.954 19 T HN 0.557 nan 8.240 nan 0.000 0.438 20 V N 3.567 123.341 119.914 -0.232 0.000 2.513 20 V HA 0.729 4.851 4.120 0.002 0.000 0.299 20 V C 0.316 176.402 176.094 -0.012 0.000 1.035 20 V CA -0.791 61.413 62.300 -0.159 0.000 0.889 20 V CB 1.935 33.579 31.823 -0.299 0.000 0.988 20 V HN 1.020 nan 8.190 nan 0.000 0.440 21 S N 2.632 118.394 115.700 0.102 0.000 2.621 21 S HA 0.684 5.155 4.470 0.002 0.000 0.302 21 S C -0.640 174.034 174.600 0.123 0.000 1.093 21 S CA -0.715 57.495 58.200 0.017 0.000 1.017 21 S CB 1.815 64.942 63.200 -0.122 0.000 1.077 21 S HN 0.963 nan 8.310 nan 0.000 0.517 22 c N 2.607 121.194 118.600 -0.022 0.000 2.781 22 c HA 0.585 5.156 4.570 0.002 0.000 0.348 22 c C -0.581 173.447 174.090 -0.103 0.000 1.051 22 c CA -0.574 55.730 56.329 -0.042 0.000 1.347 22 c CB -0.380 42.043 42.510 -0.144 0.000 1.846 22 c HN 1.083 nan 8.230 nan 0.000 0.473 23 K N 4.371 124.716 120.400 -0.093 0.000 2.227 23 K HA 0.715 5.037 4.320 0.002 0.000 0.280 23 K C 0.070 176.632 176.600 -0.065 0.000 1.041 23 K CA -0.015 56.209 56.287 -0.105 0.000 0.905 23 K CB 1.107 33.550 32.500 -0.095 0.000 1.068 23 K HN 0.833 nan 8.250 nan 0.000 0.470 24 A N 2.644 125.431 122.820 -0.056 0.000 2.306 24 A HA 0.604 4.925 4.320 0.002 0.000 0.330 24 A C -0.956 176.611 177.584 -0.029 0.000 1.146 24 A CA -0.609 51.431 52.037 0.004 0.000 0.827 24 A CB 1.026 20.129 19.000 0.171 0.000 1.178 24 A HN 0.784 nan 8.150 nan 0.000 0.490 25 S N -0.192 115.498 115.700 -0.018 0.000 2.603 25 S HA 0.782 5.253 4.470 0.002 0.000 0.274 25 S C -0.365 174.216 174.600 -0.031 0.000 1.168 25 S CA -0.034 58.151 58.200 -0.024 0.000 0.963 25 S CB 0.844 64.025 63.200 -0.031 0.000 1.078 25 S HN 2.737 nan 8.310 nan 0.000 0.477 26 G N 0.958 109.748 108.800 -0.018 0.000 2.525 26 G HA2 0.485 4.447 3.960 0.002 0.000 0.685 26 G HA3 0.485 4.447 3.960 0.002 0.000 0.685 26 G C 0.515 175.405 174.900 -0.018 0.000 1.285 26 G CA -0.019 45.058 45.100 -0.038 0.000 0.849 26 G HN 2.434 nan 8.290 nan 0.000 0.653 27 G N -0.045 108.748 108.800 -0.013 0.000 2.581 27 G HA2 0.188 4.149 3.960 0.002 0.000 0.289 27 G HA3 0.188 4.149 3.960 0.002 0.000 0.289 27 G C 0.769 175.746 174.900 0.129 0.000 1.303 27 G CA 1.079 46.202 45.100 0.038 0.000 0.931 27 G HN 2.356 nan 8.290 nan 0.000 0.555 28 S N -0.918 114.937 115.700 0.259 0.000 2.442 28 S HA 0.587 5.059 4.470 0.002 0.000 0.297 28 S C 0.736 175.516 174.600 0.300 0.000 1.131 28 S CA 0.451 58.806 58.200 0.258 0.000 1.092 28 S CB 1.014 64.331 63.200 0.195 0.000 0.998 28 S HN 1.118 nan 8.310 nan 0.000 0.478 29 F N 4.511 124.513 119.950 0.086 0.000 2.219 29 F HA 0.105 4.634 4.527 0.002 0.000 0.294 29 F C 2.193 178.021 175.800 0.047 0.000 1.086 29 F CA 1.450 59.488 58.000 0.063 0.000 1.330 29 F CB -0.464 38.551 39.000 0.026 0.000 1.047 29 F HN 0.618 nan 8.300 nan 0.000 0.495 30 S N -0.500 115.241 115.700 0.068 0.000 2.382 30 S HA -0.169 4.303 4.470 0.002 0.000 0.228 30 S C 1.760 176.253 174.600 -0.180 0.000 1.027 30 S CA 1.772 59.936 58.200 -0.060 0.000 0.991 30 S CB -0.805 62.427 63.200 0.054 0.000 0.823 30 S HN 0.623 nan 8.310 nan 0.000 0.469 31 T N -1.450 112.960 114.554 -0.241 0.000 3.145 31 T HA 0.329 4.681 4.350 0.002 0.000 0.255 31 T C -0.379 173.972 174.700 -0.581 0.000 1.039 31 T CA -0.349 61.513 62.100 -0.397 0.000 0.928 31 T CB -0.249 68.344 68.868 -0.459 0.000 1.029 31 T HN 0.137 nan 8.240 nan 0.000 0.554 32 Y N 1.388 121.624 120.300 -0.107 0.000 2.409 32 Y HA 0.691 5.243 4.550 0.003 0.000 0.343 32 Y C 0.425 176.253 175.900 -0.119 0.000 0.973 32 Y CA -1.989 56.063 58.100 -0.079 0.000 1.064 32 Y CB 1.454 39.888 38.460 -0.045 0.000 1.207 32 Y HN 0.233 nan 8.280 nan 0.000 0.452 33 A N 3.874 126.752 122.820 0.097 0.000 2.477 33 A HA 0.443 4.765 4.320 0.002 0.000 0.246 33 A C -0.790 176.788 177.584 -0.010 0.000 1.078 33 A CA -0.243 51.817 52.037 0.038 0.000 0.770 33 A CB -0.008 19.050 19.000 0.098 0.000 1.011 33 A HN 0.822 nan 8.150 nan 0.000 0.494 34 L N 2.657 123.832 121.223 -0.079 0.000 2.343 34 L HA 0.575 4.916 4.340 0.002 0.000 0.278 34 L C -0.320 176.427 176.870 -0.206 0.000 0.996 34 L CA -0.104 54.618 54.840 -0.197 0.000 0.831 34 L CB 1.651 43.572 42.059 -0.230 0.000 1.232 34 L HN 0.703 nan 8.230 nan 0.000 0.413 35 S N 2.905 118.370 115.700 -0.391 0.000 2.664 35 S HA 0.606 5.078 4.470 0.002 0.000 0.304 35 S C -1.593 172.665 174.600 -0.569 0.000 1.099 35 S CA -0.379 57.631 58.200 -0.316 0.000 1.003 35 S CB 1.331 64.435 63.200 -0.160 0.000 1.092 35 S HN 0.575 nan 8.310 nan 0.000 0.525 36 W N 1.028 122.151 121.300 -0.295 0.000 2.587 36 W HA 0.662 5.323 4.660 0.002 0.000 0.324 36 W C -1.051 175.342 176.519 -0.211 0.000 1.040 36 W CA -0.472 56.744 57.345 -0.214 0.000 1.222 36 W CB 1.304 30.672 29.460 -0.153 0.000 1.381 36 W HN 0.280 nan 8.180 nan 0.000 0.483 37 V N 4.064 124.085 119.914 0.177 0.000 2.735 37 V HA 0.643 4.764 4.120 0.002 0.000 0.310 37 V C -0.261 176.003 176.094 0.284 0.000 1.061 37 V CA -1.353 61.093 62.300 0.243 0.000 0.913 37 V CB 1.932 33.975 31.823 0.367 0.000 1.005 37 V HN 0.582 nan 8.190 nan 0.000 0.428 38 R N 2.762 123.334 120.500 0.120 0.000 2.854 38 R HA 0.834 5.175 4.340 0.002 0.000 0.271 38 R C -1.156 175.154 176.300 0.017 0.000 0.994 38 R CA -0.890 55.130 56.100 -0.133 0.000 0.945 38 R CB 2.383 32.258 30.300 -0.708 0.000 1.194 38 R HN 0.675 nan 8.270 nan 0.000 0.476 39 Q N 1.930 121.719 119.800 -0.019 0.000 2.269 39 Q HA 0.482 4.823 4.340 0.002 0.000 0.263 39 Q C -1.503 174.509 176.000 0.019 0.000 0.983 39 Q CA -0.584 55.261 55.803 0.069 0.000 0.777 39 Q CB 2.247 31.100 28.738 0.191 0.000 1.273 39 Q HN 0.863 nan 8.270 nan 0.000 0.440 40 A N 4.678 127.517 122.820 0.033 0.000 2.332 40 A HA 0.569 4.891 4.320 0.002 0.000 0.258 40 A C -2.339 175.285 177.584 0.065 0.000 1.087 40 A CA -1.256 50.810 52.037 0.047 0.000 0.802 40 A CB -0.079 18.959 19.000 0.063 0.000 1.042 40 A HN 0.604 nan 8.150 nan 0.000 0.489 41 P HA 0.184 nan 4.420 nan 0.000 0.260 41 P C 0.897 178.243 177.300 0.076 0.000 1.185 41 P CA 2.127 65.275 63.100 0.080 0.000 0.763 41 P CB 0.335 32.095 31.700 0.100 0.000 0.776 42 G N 2.046 110.888 108.800 0.069 0.000 2.153 42 G HA2 -0.240 3.722 3.960 0.002 0.000 0.252 42 G HA3 -0.240 3.722 3.960 0.002 0.000 0.252 42 G C 0.281 175.216 174.900 0.058 0.000 0.994 42 G CA -0.202 44.936 45.100 0.062 0.000 0.698 42 G HN 0.504 nan 8.290 nan 0.000 0.521 43 R N -0.611 119.926 120.500 0.062 0.000 2.950 43 R HA 0.760 5.101 4.340 0.002 0.000 0.253 43 R C 0.884 177.224 176.300 0.066 0.000 1.168 43 R CA -0.126 56.011 56.100 0.062 0.000 1.014 43 R CB 0.162 30.501 30.300 0.066 0.000 1.228 43 R HN 0.368 nan 8.270 nan 0.000 0.487 44 G N 0.069 108.912 108.800 0.071 0.000 2.525 44 G HA2 0.475 4.437 3.960 0.002 0.000 0.287 44 G HA3 0.475 4.437 3.960 0.002 0.000 0.287 44 G C -0.324 174.641 174.900 0.108 0.000 1.350 44 G CA -0.730 44.417 45.100 0.078 0.000 1.039 44 G HN 0.234 nan 8.290 nan 0.000 0.513 45 L N -0.270 121.030 121.223 0.129 0.000 2.395 45 L HA 0.450 4.792 4.340 0.002 0.000 0.269 45 L C 0.268 177.273 176.870 0.225 0.000 1.133 45 L CA -0.212 54.743 54.840 0.192 0.000 0.812 45 L CB 1.317 43.509 42.059 0.222 0.000 1.125 45 L HN 0.557 nan 8.230 nan 0.000 0.452 46 E N 2.096 122.452 120.200 0.260 0.000 2.265 46 E HA 0.132 4.484 4.350 0.002 0.000 0.262 46 E C -1.607 175.218 176.600 0.375 0.000 0.889 46 E CA -0.744 55.836 56.400 0.299 0.000 0.789 46 E CB 1.202 31.053 29.700 0.253 0.000 1.221 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 W N 6.732 128.191 121.300 0.266 0.000 2.253 47 W HA 0.162 4.823 4.660 0.002 0.000 0.322 47 W C 0.176 176.881 176.519 0.310 0.000 1.342 47 W CA 0.100 57.614 57.345 0.282 0.000 1.218 47 W CB 0.729 30.366 29.460 0.294 0.000 1.205 47 W HN 0.707 nan 8.180 nan 0.000 0.551 48 M N 4.435 123.706 119.600 -0.549 0.000 2.800 48 M HA 0.382 4.864 4.480 0.002 0.000 0.257 48 M C 0.947 176.719 176.300 -0.880 0.000 1.309 48 M CA 0.915 55.907 55.300 -0.513 0.000 1.202 48 M CB 0.294 32.568 32.600 -0.544 0.000 1.273 48 M HN 0.536 nan 8.290 nan 0.000 0.528 49 G N -0.784 107.231 108.800 -1.309 0.000 2.328 49 G HA2 0.516 4.477 3.960 0.002 0.000 0.295 49 G HA3 0.516 4.477 3.960 0.002 0.000 0.295 49 G C -1.658 173.102 174.900 -0.235 0.000 1.413 49 G CA -0.275 44.354 45.100 -0.784 0.000 0.817 49 G HN 0.359 nan 8.290 nan 0.000 0.546 50 G N -2.128 106.760 108.800 0.147 0.000 2.721 50 G HA2 0.938 4.900 3.960 0.002 0.000 0.296 50 G HA3 0.938 4.900 3.960 0.002 0.000 0.296 50 G C -1.272 173.710 174.900 0.136 0.000 1.383 50 G CA 0.357 45.588 45.100 0.218 0.000 0.788 50 G HN 1.891 nan 8.290 nan 0.000 0.500 51 V N -0.921 119.048 119.914 0.091 0.000 3.277 51 V HA 0.801 4.923 4.120 0.002 0.000 0.313 51 V C -2.442 173.642 176.094 -0.018 0.000 1.574 51 V CA -0.816 61.507 62.300 0.038 0.000 0.966 51 V CB 1.554 33.422 31.823 0.074 0.000 1.027 51 V HN 0.596 nan 8.190 nan 0.000 0.484 52 P HA 0.293 nan 4.420 nan 0.000 0.314 52 P C 1.089 178.373 177.300 -0.026 0.000 0.901 52 P CA 0.431 63.467 63.100 -0.107 0.000 1.510 52 P CB 0.439 31.931 31.700 -0.346 0.000 0.918 53 L N 0.044 121.234 121.223 -0.054 0.000 2.051 53 L HA -0.120 4.221 4.340 0.002 0.000 0.214 53 L C 1.557 178.420 176.870 -0.012 0.000 1.076 53 L CA 2.157 56.985 54.840 -0.021 0.000 0.758 53 L CB -1.133 40.896 42.059 -0.050 0.000 0.890 53 L HN -0.121 nan 8.230 nan 0.000 0.433 54 L N -1.075 120.134 121.223 -0.023 0.000 2.640 54 L HA 0.148 4.490 4.340 0.002 0.000 0.230 54 L C 0.984 177.852 176.870 -0.003 0.000 1.123 54 L CA 0.653 55.485 54.840 -0.014 0.000 0.900 54 L CB -0.541 41.504 42.059 -0.022 0.000 1.146 54 L HN 0.473 nan 8.230 nan 0.000 0.484 55 T N -1.903 112.652 114.554 0.003 0.000 4.210 55 T HA -0.265 4.086 4.350 0.002 0.000 0.329 55 T C 0.104 174.804 174.700 0.001 0.000 0.793 55 T CA 0.673 62.783 62.100 0.017 0.000 1.935 55 T CB -2.863 66.021 68.868 0.028 0.000 1.918 55 T HN 0.274 nan 8.240 nan 0.000 0.875 56 I N 2.692 123.254 120.570 -0.014 0.000 2.301 56 I HA 0.365 4.537 4.170 0.002 0.000 0.292 56 I C 1.314 177.403 176.117 -0.047 0.000 1.046 56 I CA -0.325 60.958 61.300 -0.028 0.000 1.282 56 I CB 0.995 38.982 38.000 -0.021 0.000 1.409 56 I HN 0.511 nan 8.210 nan 0.000 0.484 57 T N 2.363 116.851 114.554 -0.110 0.000 2.912 57 T HA 0.366 4.718 4.350 0.002 0.000 0.280 57 T C -0.271 174.267 174.700 -0.269 0.000 0.989 57 T CA -0.910 61.052 62.100 -0.231 0.000 0.995 57 T CB 2.007 70.594 68.868 -0.468 0.000 1.077 57 T HN 0.684 nan 8.240 nan 0.000 0.531 58 N N 0.508 119.029 118.700 -0.297 0.000 2.655 58 N HA 0.243 4.984 4.740 0.002 0.000 0.277 58 N C -1.963 173.572 175.510 0.042 0.000 1.177 58 N CA -0.557 52.467 53.050 -0.044 0.000 0.882 58 N CB 1.036 39.654 38.487 0.217 0.000 1.481 58 N HN 0.531 nan 8.380 nan 0.000 0.547 59 Y N 1.208 121.617 120.300 0.182 0.000 2.420 59 Y HA 0.587 5.138 4.550 0.003 0.000 0.334 59 Y C 0.669 176.697 175.900 0.213 0.000 1.094 59 Y CA -1.029 57.128 58.100 0.095 0.000 1.126 59 Y CB 1.449 39.959 38.460 0.083 0.000 1.217 59 Y HN 0.470 nan 8.280 nan 0.000 0.462 60 A N 4.183 127.227 122.820 0.373 0.000 2.440 60 A HA 0.318 4.639 4.320 0.002 0.000 0.251 60 A C -1.704 176.058 177.584 0.297 0.000 1.089 60 A CA -1.231 51.069 52.037 0.438 0.000 0.779 60 A CB 0.031 19.314 19.000 0.473 0.000 1.022 60 A HN 0.656 nan 8.150 nan 0.000 0.492 61 P HA -0.223 nan 4.420 nan 0.000 0.217 61 P C 1.548 178.868 177.300 0.034 0.000 1.148 61 P CA 1.405 64.579 63.100 0.124 0.000 0.834 61 P CB 0.055 31.813 31.700 0.097 0.000 0.783 62 R N -1.153 119.308 120.500 -0.065 0.000 2.293 62 R HA -0.076 4.266 4.340 0.002 0.000 0.219 62 R C 0.581 176.595 176.300 -0.477 0.000 1.091 62 R CA 1.168 57.084 56.100 -0.306 0.000 1.004 62 R CB -0.418 29.599 30.300 -0.471 0.000 0.865 62 R HN 0.180 nan 8.270 nan 0.000 0.469 63 F N 0.539 120.503 119.950 0.023 0.000 2.688 63 F HA 0.283 4.811 4.527 0.002 0.000 0.310 63 F C 0.135 175.889 175.800 -0.077 0.000 1.098 63 F CA -0.620 57.357 58.000 -0.037 0.000 1.228 63 F CB 0.347 39.302 39.000 -0.075 0.000 1.042 63 F HN -0.201 nan 8.300 nan 0.000 0.557 64 Q N 0.866 120.732 119.800 0.110 0.000 2.263 64 Q HA 0.272 4.613 4.340 0.002 0.000 0.289 64 Q C 1.442 177.457 176.000 0.025 0.000 1.061 64 Q CA 1.233 57.079 55.803 0.073 0.000 0.927 64 Q CB 0.372 29.167 28.738 0.095 0.000 1.154 64 Q HN 0.633 nan 8.270 nan 0.000 0.378 65 G N 3.046 111.837 108.800 -0.014 0.000 2.217 65 G HA2 -0.311 3.650 3.960 0.002 0.000 0.246 65 G HA3 -0.311 3.650 3.960 0.002 0.000 0.246 65 G C 0.898 175.772 174.900 -0.043 0.000 0.990 65 G CA 0.326 45.414 45.100 -0.019 0.000 0.627 65 G HN 0.562 nan 8.290 nan 0.000 0.522 66 R N -0.820 119.647 120.500 -0.055 0.000 2.394 66 R HA 0.455 4.796 4.340 0.002 0.000 0.220 66 R C 0.728 176.938 176.300 -0.149 0.000 0.887 66 R CA 0.052 56.117 56.100 -0.058 0.000 1.034 66 R CB 0.903 31.219 30.300 0.027 0.000 1.179 66 R HN 0.474 nan 8.270 nan 0.000 0.561 67 I N 1.038 121.450 120.570 -0.263 0.000 2.493 67 I HA 0.288 4.459 4.170 0.002 0.000 0.298 67 I C -1.123 174.633 176.117 -0.603 0.000 0.998 67 I CA -0.267 60.759 61.300 -0.457 0.000 1.137 67 I CB 2.251 39.909 38.000 -0.571 0.000 1.310 67 I HN -0.128 nan 8.210 nan 0.000 0.445 68 T N 7.683 121.986 114.554 -0.418 0.000 3.109 68 T HA 0.511 4.863 4.350 0.002 0.000 0.311 68 T C -0.664 174.007 174.700 -0.047 0.000 1.011 68 T CA -0.282 61.702 62.100 -0.194 0.000 1.026 68 T CB 1.040 69.847 68.868 -0.103 0.000 1.047 68 T HN 0.293 nan 8.240 nan 0.000 0.448 69 I N 3.915 124.618 120.570 0.221 0.000 2.418 69 I HA 0.477 4.648 4.170 0.002 0.000 0.287 69 I C 0.485 176.748 176.117 0.244 0.000 1.008 69 I CA -0.656 60.786 61.300 0.237 0.000 1.104 69 I CB 1.916 40.135 38.000 0.366 0.000 1.264 69 I HN 0.668 nan 8.210 nan 0.000 0.438 70 T N 2.471 117.175 114.554 0.250 0.000 2.926 70 T HA 0.908 5.259 4.350 0.002 0.000 0.289 70 T C -0.587 174.326 174.700 0.354 0.000 1.054 70 T CA -0.955 61.294 62.100 0.248 0.000 1.015 70 T CB 2.432 71.404 68.868 0.174 0.000 1.167 70 T HN 0.644 nan 8.240 nan 0.000 0.526 71 A N 0.868 123.881 122.820 0.321 0.000 2.427 71 A HA 0.656 4.977 4.320 0.002 0.000 0.298 71 A C -1.475 176.339 177.584 0.384 0.000 1.036 71 A CA -0.748 51.538 52.037 0.415 0.000 0.701 71 A CB 1.683 20.883 19.000 0.333 0.000 1.250 71 A HN 0.851 nan 8.150 nan 0.000 0.412 72 D N 1.466 122.100 120.400 0.391 0.000 2.460 72 D HA 0.365 5.007 4.640 0.002 0.000 0.232 72 D C 1.044 177.392 176.300 0.079 0.000 1.079 72 D CA -0.394 53.742 54.000 0.227 0.000 0.864 72 D CB 0.738 41.684 40.800 0.244 0.000 1.048 72 D HN 0.467 nan 8.370 nan 0.000 0.523 73 R N 1.306 121.906 120.500 0.166 0.000 2.193 73 R HA -0.080 4.261 4.340 0.002 0.000 0.229 73 R C 1.877 178.150 176.300 -0.046 0.000 1.110 73 R CA 1.246 57.415 56.100 0.114 0.000 0.988 73 R CB -0.036 30.391 30.300 0.213 0.000 0.871 73 R HN 0.448 nan 8.270 nan 0.000 0.458 74 S N -0.384 115.300 115.700 -0.028 0.000 2.489 74 S HA -0.068 4.404 4.470 0.002 0.000 0.228 74 S C 1.689 176.237 174.600 -0.087 0.000 0.995 74 S CA 1.141 59.317 58.200 -0.039 0.000 0.934 74 S CB 0.100 63.295 63.200 -0.008 0.000 0.771 74 S HN 0.385 nan 8.310 nan 0.000 0.522 75 T N -3.214 111.253 114.554 -0.145 0.000 3.043 75 T HA 0.369 4.721 4.350 0.002 0.000 0.272 75 T C 0.439 174.928 174.700 -0.352 0.000 0.990 75 T CA 0.303 62.301 62.100 -0.170 0.000 0.897 75 T CB -0.240 68.582 68.868 -0.076 0.000 1.111 75 T HN 0.219 nan 8.240 nan 0.000 0.529 76 S N 1.039 116.323 115.700 -0.694 0.000 3.641 76 S HA -0.134 4.338 4.470 0.002 0.000 0.346 76 S C 0.123 174.091 174.600 -1.053 0.000 1.074 76 S CA 0.929 58.246 58.200 -1.472 0.000 1.026 76 S CB -2.055 60.711 63.200 -0.722 0.000 0.908 76 S HN 0.843 nan 8.310 nan 0.000 0.479 77 T N 1.473 115.651 114.554 -0.627 0.000 2.807 77 T HA 0.721 5.073 4.350 0.002 0.000 0.279 77 T C 0.035 174.716 174.700 -0.032 0.000 0.993 77 T CA 0.078 62.014 62.100 -0.274 0.000 0.970 77 T CB 1.866 70.547 68.868 -0.312 0.000 0.950 77 T HN 0.522 nan 8.240 nan 0.000 0.441 78 A N 2.953 125.782 122.820 0.016 0.000 2.324 78 A HA 0.836 5.158 4.320 0.002 0.000 0.330 78 A C -1.482 176.132 177.584 0.049 0.000 1.165 78 A CA -0.667 51.491 52.037 0.201 0.000 0.813 78 A CB 0.667 19.821 19.000 0.257 0.000 1.197 78 A HN 0.828 nan 8.150 nan 0.000 0.484 79 Y N 0.357 120.858 120.300 0.334 0.000 2.485 79 Y HA 0.597 5.149 4.550 0.002 0.000 0.345 79 Y C -0.364 175.535 175.900 -0.002 0.000 0.998 79 Y CA -0.837 57.376 58.100 0.188 0.000 1.059 79 Y CB 2.243 40.741 38.460 0.064 0.000 1.234 79 Y HN 0.606 nan 8.280 nan 0.000 0.461 80 L N 2.988 124.030 121.223 -0.302 0.000 2.343 80 L HA 0.537 4.878 4.340 0.002 0.000 0.278 80 L C -0.866 175.701 176.870 -0.505 0.000 0.996 80 L CA -0.430 53.943 54.840 -0.778 0.000 0.831 80 L CB 1.446 42.300 42.059 -2.007 0.000 1.232 80 L HN 0.745 nan 8.230 nan 0.000 0.413 81 E N 5.028 125.020 120.200 -0.346 0.000 2.207 81 E HA 0.810 5.161 4.350 0.002 0.000 0.270 81 E C -1.772 174.645 176.600 -0.305 0.000 0.927 81 E CA -0.695 55.538 56.400 -0.277 0.000 0.799 81 E CB 1.472 31.067 29.700 -0.176 0.000 1.172 81 E HN 0.754 nan 8.360 nan 0.000 0.404 82 L N 2.440 123.660 121.223 -0.006 0.000 2.643 82 L HA 0.492 4.833 4.340 0.002 0.000 0.256 82 L C -0.884 176.002 176.870 0.026 0.000 0.931 82 L CA -0.874 53.972 54.840 0.010 0.000 0.895 82 L CB 2.082 44.138 42.059 -0.005 0.000 1.430 82 L HN 0.531 nan 8.230 nan 0.000 0.419 83 R N 1.403 121.931 120.500 0.047 0.000 2.837 83 R HA 0.408 4.750 4.340 0.002 0.000 0.271 83 R C -2.161 174.177 176.300 0.064 0.000 0.993 83 R CA -1.841 54.287 56.100 0.047 0.000 0.931 83 R CB 1.906 32.234 30.300 0.047 0.000 1.206 83 R HN 0.183 nan 8.270 nan 0.000 0.474 84 P HA -0.171 nan 4.420 nan 0.000 0.218 84 P C 0.231 177.584 177.300 0.087 0.000 1.146 84 P CA 1.365 64.507 63.100 0.070 0.000 0.820 84 P CB 0.375 32.102 31.700 0.045 0.000 0.778 85 E N -1.137 119.112 120.200 0.081 0.000 2.478 85 E HA -0.087 4.264 4.350 0.002 0.000 0.198 85 E C 1.077 177.753 176.600 0.126 0.000 1.046 85 E CA 0.653 57.108 56.400 0.092 0.000 0.870 85 E CB -0.803 28.943 29.700 0.076 0.000 0.818 85 E HN 0.344 nan 8.360 nan 0.000 0.527 86 D N 0.089 120.577 120.400 0.146 0.000 2.340 86 D HA -0.007 4.635 4.640 0.002 0.000 0.220 86 D C -0.127 176.317 176.300 0.241 0.000 1.039 86 D CA 0.327 54.452 54.000 0.209 0.000 0.866 86 D CB 0.141 41.056 40.800 0.192 0.000 0.913 86 D HN 0.019 nan 8.370 nan 0.000 0.523 87 T N 1.628 116.290 114.554 0.180 0.000 2.793 87 T HA 0.394 4.746 4.350 0.002 0.000 0.289 87 T C 0.194 174.990 174.700 0.160 0.000 0.956 87 T CA 0.102 62.312 62.100 0.184 0.000 1.177 87 T CB 0.650 69.620 68.868 0.169 0.000 0.897 87 T HN 0.150 nan 8.240 nan 0.000 0.533 88 A N 3.324 126.255 122.820 0.185 0.000 2.522 88 A HA 0.580 4.902 4.320 0.002 0.000 0.291 88 A C -1.059 176.550 177.584 0.043 0.000 1.039 88 A CA -0.806 51.254 52.037 0.039 0.000 0.643 88 A CB 0.770 19.673 19.000 -0.162 0.000 1.310 88 A HN 0.536 nan 8.150 nan 0.000 0.436 89 V N 1.245 121.117 119.914 -0.069 0.000 2.498 89 V HA 0.425 4.546 4.120 0.002 0.000 0.279 89 V C -0.977 174.959 176.094 -0.263 0.000 1.048 89 V CA 0.126 62.352 62.300 -0.122 0.000 0.967 89 V CB 0.510 32.206 31.823 -0.210 0.000 0.988 89 V HN 0.649 nan 8.190 nan 0.000 0.473 90 Y N 4.356 124.547 120.300 -0.181 0.000 2.360 90 Y HA 0.641 5.193 4.550 0.002 0.000 0.337 90 Y C -0.376 175.515 175.900 -0.016 0.000 1.039 90 Y CA -0.692 57.405 58.100 -0.006 0.000 1.109 90 Y CB 1.457 39.944 38.460 0.045 0.000 1.201 90 Y HN 0.528 nan 8.280 nan 0.000 0.458 91 Y N 1.308 121.847 120.300 0.399 0.000 2.462 91 Y HA 0.563 5.114 4.550 0.002 0.000 0.346 91 Y C -0.085 175.761 175.900 -0.089 0.000 0.976 91 Y CA -1.417 56.829 58.100 0.243 0.000 1.044 91 Y CB 1.402 40.079 38.460 0.361 0.000 1.230 91 Y HN 0.696 nan 8.280 nan 0.000 0.455 92 c N 0.619 118.980 118.600 -0.397 0.000 2.365 92 c HA 1.017 5.588 4.570 0.002 0.000 0.349 92 c C -0.012 173.647 174.090 -0.718 0.000 1.191 92 c CA -0.840 54.830 56.329 -1.099 0.000 2.114 92 c CB 0.397 41.989 42.510 -1.530 0.000 2.367 92 c HN 1.016 nan 8.230 nan 0.000 0.530 93 A N 2.183 124.457 122.820 -0.910 0.000 2.517 93 A HA 0.800 5.122 4.320 0.002 0.000 0.297 93 A C -0.718 176.426 177.584 -0.735 0.000 1.050 93 A CA -0.529 50.898 52.037 -1.017 0.000 0.694 93 A CB 1.126 18.975 19.000 -1.918 0.000 1.277 93 A HN 1.044 nan 8.150 nan 0.000 0.400 94 R N 1.825 122.089 120.500 -0.394 0.000 2.532 94 R HA 0.427 4.768 4.340 0.002 0.000 0.295 94 R C 0.070 176.363 176.300 -0.011 0.000 0.968 94 R CA -0.348 55.661 56.100 -0.151 0.000 0.916 94 R CB 0.982 31.268 30.300 -0.023 0.000 1.124 94 R HN 0.941 nan 8.270 nan 0.000 0.463 95 E N 2.313 122.568 120.200 0.092 0.000 2.415 95 E HA 0.176 4.528 4.350 0.002 0.000 0.262 95 E C -0.055 176.541 176.600 -0.006 0.000 1.038 95 E CA -0.471 56.001 56.400 0.119 0.000 0.921 95 E CB 0.734 30.522 29.700 0.147 0.000 0.950 95 E HN 0.694 nan 8.360 nan 0.000 0.438 96 G N 1.137 109.884 108.800 -0.087 0.000 2.508 96 G HA2 0.459 4.420 3.960 0.002 0.000 0.278 96 G HA3 0.459 4.420 3.960 0.002 0.000 0.278 96 G C -0.495 174.335 174.900 -0.117 0.000 1.389 96 G CA 0.019 45.026 45.100 -0.155 0.000 1.050 96 G HN 0.755 nan 8.290 nan 0.000 0.522 97 T N -3.723 110.777 114.554 -0.090 0.000 2.903 97 T HA 0.577 4.929 4.350 0.002 0.000 0.299 97 T C -0.181 174.507 174.700 -0.020 0.000 1.093 97 T CA -0.593 61.469 62.100 -0.064 0.000 1.002 97 T CB 1.467 70.266 68.868 -0.114 0.000 1.127 97 T HN 0.450 nan 8.240 nan 0.000 0.488 98 T N 1.408 115.965 114.554 0.005 0.000 2.900 98 T HA 0.465 4.817 4.350 0.002 0.000 0.307 98 T C 1.620 176.325 174.700 0.009 0.000 1.065 98 T CA 0.798 62.902 62.100 0.006 0.000 1.105 98 T CB 0.075 68.952 68.868 0.015 0.000 0.979 98 T HN 1.753 nan 8.240 nan 0.000 0.544 99 G N 1.696 110.499 108.800 0.005 0.000 2.200 99 G HA2 -0.280 3.681 3.960 0.002 0.000 0.267 99 G HA3 -0.280 3.681 3.960 0.002 0.000 0.267 99 G C 0.254 175.159 174.900 0.008 0.000 0.993 99 G CA -0.152 44.952 45.100 0.007 0.000 0.701 99 G HN 0.783 nan 8.290 nan 0.000 0.524 100 F N 0.119 120.044 119.950 -0.042 0.000 2.440 100 F HA 0.210 4.739 4.527 0.002 0.000 0.379 100 F C 1.747 177.542 175.800 -0.008 0.000 1.061 100 F CA -0.029 57.892 58.000 -0.132 0.000 1.026 100 F CB 0.201 39.017 39.000 -0.307 0.000 0.967 100 F HN 0.198 nan 8.300 nan 0.000 0.547 101 A N 3.207 126.002 122.820 -0.042 0.000 2.115 101 A HA 0.068 4.390 4.320 0.002 0.000 0.211 101 A C 0.371 177.771 177.584 -0.306 0.000 1.169 101 A CA 0.237 52.133 52.037 -0.236 0.000 0.787 101 A CB 0.089 18.758 19.000 -0.552 0.000 0.858 101 A HN 0.646 nan 8.150 nan 0.000 0.474 102 H N -1.614 117.500 119.070 0.073 0.000 2.646 102 H HA 0.369 4.926 4.556 0.002 0.000 0.328 102 H C -1.739 173.550 175.328 -0.065 0.000 0.998 102 H CA -0.859 55.225 56.048 0.060 0.000 1.225 102 H CB 0.388 30.133 29.762 -0.029 0.000 1.457 102 H HN 0.412 nan 8.280 nan 0.000 0.505 103 W N 1.375 122.699 121.300 0.041 0.000 2.666 103 W HA 0.520 5.181 4.660 0.003 0.000 0.334 103 W C 0.859 177.393 176.519 0.025 0.000 1.051 103 W CA -0.672 56.663 57.345 -0.016 0.000 1.224 103 W CB 1.404 30.818 29.460 -0.076 0.000 1.405 103 W HN 0.689 nan 8.180 nan 0.000 0.513 104 G N 1.315 110.259 108.800 0.240 0.000 2.653 104 G HA2 0.168 4.129 3.960 0.002 0.000 0.265 104 G HA3 0.168 4.129 3.960 0.002 0.000 0.265 104 G C 0.685 175.773 174.900 0.315 0.000 1.237 104 G CA -0.373 44.841 45.100 0.190 0.000 0.946 104 G HN 0.547 nan 8.290 nan 0.000 0.522 105 Q N -0.356 119.576 119.800 0.220 0.000 2.472 105 Q HA 0.241 4.582 4.340 0.002 0.000 0.208 105 Q C 0.824 176.967 176.000 0.238 0.000 0.958 105 Q CA 0.946 56.882 55.803 0.221 0.000 0.932 105 Q CB -0.250 28.561 28.738 0.120 0.000 1.007 105 Q HN 1.781 nan 8.270 nan 0.000 0.508 106 G N 0.184 109.086 108.800 0.170 0.000 2.692 106 G HA2 -0.132 3.830 3.960 0.002 0.000 0.686 106 G HA3 -0.132 3.830 3.960 0.002 0.000 0.686 106 G C -0.925 173.911 174.900 -0.107 0.000 1.243 106 G CA -0.268 44.678 45.100 -0.258 0.000 0.782 106 G HN 0.189 nan 8.290 nan 0.000 0.625 107 T N 1.862 116.355 114.554 -0.102 0.000 2.890 107 T HA 0.481 4.832 4.350 0.002 0.000 0.295 107 T C -0.052 174.668 174.700 0.034 0.000 0.993 107 T CA -0.460 61.645 62.100 0.008 0.000 0.979 107 T CB 1.478 70.391 68.868 0.074 0.000 0.967 107 T HN 1.120 nan 8.240 nan 0.000 0.441 108 L N 5.458 126.688 121.223 0.011 0.000 2.360 108 L HA 0.538 4.879 4.340 0.002 0.000 0.276 108 L C -0.756 176.147 176.870 0.056 0.000 1.121 108 L CA 0.180 55.043 54.840 0.038 0.000 0.845 108 L CB 0.406 42.465 42.059 0.000 0.000 1.143 108 L HN 0.431 nan 8.230 nan 0.000 0.452 109 V N 4.848 124.836 119.914 0.123 0.000 2.349 109 V HA 0.374 4.495 4.120 0.002 0.000 0.284 109 V C 0.002 176.165 176.094 0.115 0.000 1.014 109 V CA -0.502 61.841 62.300 0.072 0.000 0.826 109 V CB 1.409 33.214 31.823 -0.030 0.000 1.009 109 V HN 0.857 nan 8.190 nan 0.000 0.431 110 T N 4.677 119.284 114.554 0.088 0.000 2.767 110 T HA 0.528 4.879 4.350 0.002 0.000 0.288 110 T C -0.162 174.632 174.700 0.157 0.000 0.963 110 T CA -0.317 61.866 62.100 0.138 0.000 1.019 110 T CB 1.516 70.456 68.868 0.119 0.000 0.923 110 T HN 0.301 nan 8.240 nan 0.000 0.468 111 V N 3.420 123.433 119.914 0.164 0.000 2.357 111 V HA 0.776 4.898 4.120 0.002 0.000 0.284 111 V C 0.024 176.208 176.094 0.151 0.000 1.018 111 V CA -0.392 61.987 62.300 0.131 0.000 0.841 111 V CB 1.238 33.116 31.823 0.092 0.000 0.991 111 V HN 0.972 nan 8.190 nan 0.000 0.437 112 S N 3.076 118.862 115.700 0.143 0.000 2.578 112 S HA 0.373 4.844 4.470 0.002 0.000 0.272 112 S C 0.412 174.993 174.600 -0.032 0.000 1.145 112 S CA -0.099 58.144 58.200 0.070 0.000 0.835 112 S CB 2.172 65.459 63.200 0.146 0.000 1.104 112 S HN 0.490 nan 8.310 nan 0.000 0.458 113 S N 1.221 116.855 115.700 -0.111 0.000 2.548 113 S HA 0.402 4.874 4.470 0.002 0.000 0.215 113 S C 0.887 175.345 174.600 -0.237 0.000 0.976 113 S CA 0.314 58.438 58.200 -0.127 0.000 0.908 113 S CB -0.157 62.986 63.200 -0.094 0.000 0.781 113 S HN 0.989 nan 8.310 nan 0.000 0.519 114 A N 1.691 124.232 122.820 -0.465 0.000 2.466 114 A HA 0.491 4.813 4.320 0.002 0.000 0.238 114 A C 0.430 177.652 177.584 -0.603 0.000 1.074 114 A CA -0.046 51.561 52.037 -0.716 0.000 0.774 114 A CB 0.224 18.375 19.000 -1.415 0.000 1.015 114 A HN 0.286 nan 8.150 nan 0.000 0.498 115 S N 0.002 115.499 115.700 -0.338 0.000 2.565 115 S HA 0.459 4.930 4.470 0.002 0.000 0.290 115 S C 0.234 174.909 174.600 0.125 0.000 1.150 115 S CA -0.478 57.679 58.200 -0.072 0.000 1.058 115 S CB 1.291 64.477 63.200 -0.022 0.000 1.032 115 S HN 0.772 nan 8.310 nan 0.000 0.510 116 T N 3.358 118.082 114.554 0.283 0.000 2.905 116 T HA 0.110 4.462 4.350 0.002 0.000 0.299 116 T C 0.023 174.905 174.700 0.303 0.000 1.024 116 T CA 0.662 62.997 62.100 0.392 0.000 1.151 116 T CB -0.143 68.864 68.868 0.232 0.000 0.987 116 T HN 0.478 nan 8.240 nan 0.000 0.535 117 K N 1.626 122.262 120.400 0.393 0.000 2.550 117 K HA 0.486 4.807 4.320 0.002 0.000 0.252 117 K C -0.104 176.679 176.600 0.305 0.000 0.943 117 K CA -0.701 55.755 56.287 0.281 0.000 0.806 117 K CB 1.529 34.156 32.500 0.212 0.000 1.289 117 K HN 0.736 nan 8.250 nan 0.000 0.435 118 G N 3.933 112.872 108.800 0.232 0.000 2.467 118 G HA2 0.317 4.278 3.960 0.002 0.000 0.257 118 G HA3 0.317 4.278 3.960 0.002 0.000 0.257 118 G C -2.349 172.593 174.900 0.071 0.000 1.227 118 G CA -0.903 44.313 45.100 0.192 0.000 0.835 118 G HN 0.417 nan 8.290 nan 0.000 0.556 119 P HA 0.210 nan 4.420 nan 0.000 0.274 119 P C -0.261 176.988 177.300 -0.086 0.000 1.231 119 P CA -0.324 62.774 63.100 -0.003 0.000 0.790 119 P CB 1.447 33.105 31.700 -0.069 0.000 0.951 120 S N 0.405 116.018 115.700 -0.146 0.000 2.554 120 S HA 0.362 4.833 4.470 0.002 0.000 0.278 120 S C -0.151 174.121 174.600 -0.546 0.000 1.242 120 S CA -0.565 57.406 58.200 -0.382 0.000 1.051 120 S CB 0.611 63.524 63.200 -0.479 0.000 0.986 120 S HN 0.212 nan 8.310 nan 0.000 0.502 121 V N 4.864 124.421 119.914 -0.595 0.000 2.326 121 V HA 0.456 4.578 4.120 0.002 0.000 0.281 121 V C -1.153 174.682 176.094 -0.431 0.000 1.015 121 V CA -0.548 61.502 62.300 -0.417 0.000 0.823 121 V CB 0.151 31.843 31.823 -0.218 0.000 1.009 121 V HN 0.684 nan 8.190 nan 0.000 0.436 122 F N 6.541 126.516 119.950 0.041 0.000 2.450 122 F HA 0.639 5.168 4.527 0.002 0.000 0.332 122 F C -1.940 173.897 175.800 0.063 0.000 1.093 122 F CA -3.043 54.984 58.000 0.046 0.000 1.003 122 F CB 1.634 40.662 39.000 0.045 0.000 1.151 122 F HN 0.268 nan 8.300 nan 0.000 0.474 123 P HA 0.264 nan 4.420 nan 0.000 0.278 123 P C -0.923 176.482 177.300 0.176 0.000 1.238 123 P CA -0.235 62.983 63.100 0.197 0.000 0.794 123 P CB 1.526 33.325 31.700 0.165 0.000 0.955 124 L N 2.135 123.460 121.223 0.171 0.000 2.371 124 L HA 0.423 4.764 4.340 0.002 0.000 0.262 124 L C 0.842 177.771 176.870 0.099 0.000 1.054 124 L CA -0.847 54.069 54.840 0.126 0.000 0.924 124 L CB 0.692 42.831 42.059 0.133 0.000 1.295 124 L HN 0.387 nan 8.230 nan 0.000 0.441 125 A N 4.726 127.595 122.820 0.082 0.000 2.462 125 A HA 0.439 4.760 4.320 0.002 0.000 0.243 125 A C -2.035 175.569 177.584 0.033 0.000 1.076 125 A CA -0.808 51.267 52.037 0.063 0.000 0.773 125 A CB -0.353 18.683 19.000 0.060 0.000 1.010 125 A HN 0.412 nan 8.150 nan 0.000 0.493 126 P HA 0.066 nan 4.420 nan 0.000 0.271 126 P C 0.009 177.310 177.300 0.001 0.000 1.220 126 P CA -0.008 63.086 63.100 -0.010 0.000 0.768 126 P CB 0.805 32.484 31.700 -0.035 0.000 0.848 127 S N 2.440 118.138 115.700 -0.003 0.000 2.673 127 S HA -0.014 4.458 4.470 0.002 0.000 0.308 127 S C 1.465 176.066 174.600 0.003 0.000 1.246 127 S CA 0.113 58.314 58.200 0.001 0.000 1.077 127 S CB -0.370 62.828 63.200 -0.003 0.000 0.814 127 S HN 0.504 nan 8.310 nan 0.000 0.503 128 S N 4.865 120.569 115.700 0.007 0.000 2.607 128 S HA 0.100 4.571 4.470 0.002 0.000 0.224 128 S C 1.381 175.985 174.600 0.007 0.000 0.969 128 S CA -0.230 57.976 58.200 0.009 0.000 0.927 128 S CB -0.005 63.202 63.200 0.013 0.000 0.772 128 S HN 0.689 nan 8.310 nan 0.000 0.533 129 K N 1.527 121.929 120.400 0.004 0.000 2.103 129 K HA 0.228 4.549 4.320 0.002 0.000 0.204 129 K C 1.230 177.831 176.600 0.002 0.000 1.052 129 K CA 0.491 56.779 56.287 0.003 0.000 0.945 129 K CB -0.448 32.053 32.500 0.001 0.000 0.722 129 K HN 0.434 nan 8.250 nan 0.000 0.443 134 S N -0.824 114.880 115.700 0.007 0.000 2.475 134 S HA 0.302 4.774 4.470 0.002 0.000 0.270 134 S C 1.155 175.758 174.600 0.004 0.000 1.026 134 S CA 0.226 58.430 58.200 0.008 0.000 1.437 134 S CB 0.065 63.270 63.200 0.008 0.000 1.215 134 S HN 0.469 nan 8.310 nan 0.000 0.648 135 G N 1.250 110.051 108.800 0.001 0.000 3.515 135 G HA2 0.549 4.511 3.960 0.002 0.000 0.288 135 G HA3 0.549 4.511 3.960 0.002 0.000 0.288 135 G C 1.035 175.933 174.900 -0.003 0.000 1.012 135 G CA 0.154 45.253 45.100 -0.001 0.000 1.689 135 G HN 1.154 nan 8.290 nan 0.000 0.572 136 G N 1.562 110.360 108.800 -0.002 0.000 2.889 136 G HA2 -0.301 3.661 3.960 0.002 0.000 0.308 136 G HA3 -0.301 3.661 3.960 0.002 0.000 0.308 136 G C 0.469 175.363 174.900 -0.009 0.000 1.248 136 G CA 0.537 45.634 45.100 -0.004 0.000 0.982 136 G HN 1.017 nan 8.290 nan 0.000 0.571 137 T N 1.657 116.202 114.554 -0.014 0.000 2.824 137 T HA 0.730 5.081 4.350 0.002 0.000 0.280 137 T C 0.199 174.880 174.700 -0.033 0.000 0.995 137 T CA 0.598 62.683 62.100 -0.025 0.000 1.009 137 T CB 1.679 70.533 68.868 -0.023 0.000 0.955 137 T HN 1.617 nan 8.240 nan 0.000 0.452 138 A N 1.986 124.774 122.820 -0.054 0.000 2.342 138 A HA 0.864 5.186 4.320 0.002 0.000 0.323 138 A C -0.339 177.180 177.584 -0.108 0.000 1.125 138 A CA -0.898 51.099 52.037 -0.068 0.000 0.785 138 A CB 1.020 19.980 19.000 -0.067 0.000 1.221 138 A HN 1.022 nan 8.150 nan 0.000 0.463 139 A N 1.806 124.572 122.820 -0.091 0.000 2.318 139 A HA 0.757 5.079 4.320 0.002 0.000 0.324 139 A C -0.606 176.908 177.584 -0.116 0.000 1.170 139 A CA -0.426 51.548 52.037 -0.106 0.000 0.810 139 A CB 0.335 19.308 19.000 -0.044 0.000 1.198 139 A HN 1.919 nan 8.150 nan 0.000 0.484 140 L N 0.151 121.262 121.223 -0.188 0.000 2.409 140 L HA 1.095 5.437 4.340 0.002 0.000 0.255 140 L C 0.012 176.804 176.870 -0.130 0.000 1.027 140 L CA -0.037 54.715 54.840 -0.146 0.000 0.834 140 L CB 1.611 43.535 42.059 -0.224 0.000 1.426 140 L HN 1.249 nan 8.230 nan 0.000 0.411 141 G N -1.059 107.796 108.800 0.092 0.000 2.427 141 G HA2 0.555 4.517 3.960 0.002 0.000 0.306 141 G HA3 0.555 4.517 3.960 0.002 0.000 0.306 141 G C -1.967 173.216 174.900 0.472 0.000 1.280 141 G CA -0.264 45.040 45.100 0.340 0.000 0.837 141 G HN 0.836 nan 8.290 nan 0.000 0.482 142 c N -0.666 118.209 118.600 0.459 0.000 2.626 142 c HA 0.741 5.313 4.570 0.002 0.000 0.310 142 c C -0.722 173.495 174.090 0.211 0.000 1.191 142 c CA -0.559 55.924 56.329 0.257 0.000 1.517 142 c CB 1.049 43.613 42.510 0.091 0.000 2.102 142 c HN 0.795 nan 8.230 nan 0.000 0.479 143 L N 3.847 125.178 121.223 0.181 0.000 2.276 143 L HA 0.640 4.982 4.340 0.002 0.000 0.286 143 L C -0.592 176.348 176.870 0.117 0.000 1.024 143 L CA 0.119 55.068 54.840 0.182 0.000 0.826 143 L CB 1.051 43.252 42.059 0.237 0.000 1.211 143 L HN 0.515 nan 8.230 nan 0.000 0.422 144 V N 5.858 125.838 119.914 0.110 0.000 2.304 144 V HA 0.373 4.495 4.120 0.002 0.000 0.262 144 V C 0.265 176.461 176.094 0.171 0.000 1.061 144 V CA -0.519 61.819 62.300 0.064 0.000 0.872 144 V CB 0.433 32.272 31.823 0.028 0.000 1.077 144 V HN 0.746 nan 8.190 nan 0.000 0.480 145 K N 3.071 123.538 120.400 0.112 0.000 2.156 145 K HA 0.400 4.722 4.320 0.002 0.000 0.254 145 K C -0.578 176.108 176.600 0.143 0.000 0.950 145 K CA -0.592 55.791 56.287 0.159 0.000 0.849 145 K CB 0.998 33.624 32.500 0.209 0.000 1.100 145 K HN 0.633 nan 8.250 nan 0.000 0.434 146 D N 2.481 122.941 120.400 0.100 0.000 3.038 146 D HA -0.238 4.404 4.640 0.002 0.000 0.229 146 D C -1.127 175.236 176.300 0.105 0.000 1.182 146 D CA 1.260 55.291 54.000 0.051 0.000 0.852 146 D CB -1.336 39.503 40.800 0.065 0.000 0.932 146 D HN 0.500 nan 8.370 nan 0.000 0.406 147 Y N -1.202 119.133 120.300 0.058 0.000 2.602 147 Y HA 0.821 5.373 4.550 0.002 0.000 0.342 147 Y C -0.953 175.070 175.900 0.206 0.000 1.029 147 Y CA -1.797 56.296 58.100 -0.013 0.000 1.080 147 Y CB 1.698 39.975 38.460 -0.305 0.000 1.284 147 Y HN 0.014 nan 8.280 nan 0.000 0.485 148 F N 3.132 123.226 119.950 0.240 0.000 2.669 148 F HA 0.621 5.150 4.527 0.002 0.000 0.315 148 F C -3.149 172.910 175.800 0.432 0.000 1.109 148 F CA -1.888 56.302 58.000 0.317 0.000 1.028 148 F CB 2.268 41.380 39.000 0.186 0.000 1.287 148 F HN 0.466 nan 8.300 nan 0.000 0.452 149 P HA 0.281 nan 4.420 nan 0.000 0.325 149 P C -0.977 176.226 177.300 -0.162 0.000 1.298 149 P CA -0.257 62.258 63.100 -0.975 0.000 0.771 149 P CB 1.327 32.312 31.700 -1.190 0.000 1.389 150 E N 0.205 120.181 120.200 -0.374 0.000 2.392 150 E HA 0.223 4.575 4.350 0.002 0.000 0.259 150 E C -1.682 174.863 176.600 -0.091 0.000 1.108 150 E CA -0.892 55.382 56.400 -0.211 0.000 0.916 150 E CB -0.157 29.290 29.700 -0.421 0.000 0.989 150 E HN 0.433 nan 8.360 nan 0.000 0.432 151 P HA 0.452 nan 4.420 nan 0.000 0.317 151 P C -0.865 176.412 177.300 -0.039 0.000 1.301 151 P CA -0.577 62.501 63.100 -0.037 0.000 0.799 151 P CB 1.380 33.048 31.700 -0.052 0.000 1.344 152 V N -0.879 118.936 119.914 -0.164 0.000 3.049 152 V HA 0.532 4.654 4.120 0.002 0.000 0.309 152 V C -0.217 175.783 176.094 -0.156 0.000 1.148 152 V CA -0.465 61.682 62.300 -0.256 0.000 0.990 152 V CB 2.210 33.627 31.823 -0.676 0.000 1.039 152 V HN 0.889 nan 8.190 nan 0.000 0.430 153 T N 0.365 114.842 114.554 -0.130 0.000 2.887 153 T HA 0.910 5.261 4.350 0.002 0.000 0.288 153 T C -0.818 173.817 174.700 -0.108 0.000 1.021 153 T CA -0.638 61.407 62.100 -0.091 0.000 1.000 153 T CB 1.855 70.683 68.868 -0.068 0.000 1.034 153 T HN 0.427 nan 8.240 nan 0.000 0.467 163 S N -0.505 115.209 115.700 0.023 0.000 3.561 163 S HA -0.149 4.323 4.470 0.002 0.000 0.318 163 S C 1.262 175.874 174.600 0.020 0.000 1.181 163 S CA 1.814 60.015 58.200 0.002 0.000 0.916 163 S CB -1.419 61.779 63.200 -0.004 0.000 0.966 163 S HN 1.125 nan 8.310 nan 0.000 0.550 164 G N -0.375 108.457 108.800 0.052 0.000 2.213 164 G HA2 -0.112 3.850 3.960 0.002 0.000 0.236 164 G HA3 -0.112 3.850 3.960 0.002 0.000 0.236 164 G C 0.978 175.914 174.900 0.060 0.000 0.991 164 G CA 0.961 46.094 45.100 0.056 0.000 0.629 164 G HN 1.670 nan 8.290 nan 0.000 0.517 165 A N -0.466 122.389 122.820 0.059 0.000 1.908 165 A HA 0.399 4.720 4.320 0.002 0.000 0.218 165 A C 1.399 179.020 177.584 0.061 0.000 1.181 165 A CA 1.811 53.876 52.037 0.047 0.000 0.627 165 A CB -0.136 18.886 19.000 0.035 0.000 0.818 165 A HN 1.384 nan 8.150 nan 0.000 0.445 166 L N 0.981 122.268 121.223 0.107 0.000 2.278 166 L HA 0.417 4.758 4.340 0.002 0.000 0.287 166 L C 0.958 177.885 176.870 0.095 0.000 1.072 166 L CA 1.159 56.065 54.840 0.110 0.000 0.819 166 L CB 1.170 43.338 42.059 0.182 0.000 1.176 166 L HN 0.378 nan 8.230 nan 0.000 0.435 167 T N -1.319 113.253 114.554 0.030 0.000 3.105 167 T HA 0.205 4.556 4.350 0.002 0.000 0.257 167 T C 0.722 175.383 174.700 -0.065 0.000 0.949 167 T CA 0.027 62.127 62.100 0.000 0.000 0.959 167 T CB -0.155 68.715 68.868 0.004 0.000 1.205 167 T HN 0.421 nan 8.240 nan 0.000 0.496 168 S N 1.705 117.368 115.700 -0.062 0.000 2.533 168 S HA 0.550 5.021 4.470 0.002 0.000 0.282 168 S C 0.951 175.461 174.600 -0.150 0.000 1.304 168 S CA 0.457 58.602 58.200 -0.092 0.000 1.063 168 S CB -0.037 63.129 63.200 -0.056 0.000 0.881 168 S HN 1.176 nan 8.310 nan 0.000 0.493 172 H N 2.039 121.014 119.070 -0.158 0.000 2.970 172 H HA 0.451 5.009 4.556 0.002 0.000 0.315 172 H C -0.603 174.512 175.328 -0.355 0.000 0.992 172 H CA -0.373 55.488 56.048 -0.311 0.000 1.363 172 H CB 2.104 31.594 29.762 -0.453 0.000 1.532 172 H HN 0.575 nan 8.280 nan 0.000 0.514 173 T N 5.109 119.584 114.554 -0.132 0.000 2.738 173 T HA 0.256 4.607 4.350 0.002 0.000 0.298 173 T C 0.497 175.125 174.700 -0.121 0.000 0.962 173 T CA -0.448 61.635 62.100 -0.027 0.000 0.972 173 T CB -0.114 68.792 68.868 0.063 0.000 0.928 173 T HN 0.156 nan 8.240 nan 0.000 0.474 174 F N 3.705 123.731 119.950 0.127 0.000 2.450 174 F HA 0.342 4.871 4.527 0.002 0.000 0.339 174 F C -1.589 174.268 175.800 0.095 0.000 1.146 174 F CA -2.224 55.836 58.000 0.099 0.000 1.267 174 F CB -0.162 38.892 39.000 0.089 0.000 1.178 174 F HN 0.335 nan 8.300 nan 0.000 0.585 175 P HA 0.166 nan 4.420 nan 0.000 0.268 175 P C -0.940 176.485 177.300 0.209 0.000 1.205 175 P CA -0.249 62.962 63.100 0.186 0.000 0.771 175 P CB 0.523 32.316 31.700 0.156 0.000 0.858 176 A N 2.830 125.767 122.820 0.194 0.000 2.445 176 A HA 0.341 4.662 4.320 0.002 0.000 0.242 176 A C -0.175 177.546 177.584 0.229 0.000 1.075 176 A CA -0.007 52.173 52.037 0.239 0.000 0.777 176 A CB 0.057 19.213 19.000 0.260 0.000 1.013 176 A HN 0.388 nan 8.150 nan 0.000 0.493 177 V N 2.771 122.813 119.914 0.212 0.000 2.495 177 V HA 0.306 4.427 4.120 0.002 0.000 0.298 177 V C -0.407 175.746 176.094 0.098 0.000 1.031 177 V CA -0.572 61.816 62.300 0.148 0.000 0.871 177 V CB 1.499 33.369 31.823 0.079 0.000 0.988 177 V HN 0.807 nan 8.190 nan 0.000 0.432 178 L N 5.926 127.163 121.223 0.022 0.000 2.295 178 L HA 0.398 4.739 4.340 0.002 0.000 0.288 178 L C 0.397 177.158 176.870 -0.183 0.000 1.079 178 L CA 0.540 55.215 54.840 -0.276 0.000 0.830 178 L CB 0.537 42.439 42.059 -0.262 0.000 1.200 178 L HN 0.716 nan 8.230 nan 0.000 0.438 179 Q N 2.340 122.020 119.800 -0.201 0.000 2.471 179 Q HA 0.352 4.693 4.340 0.002 0.000 0.223 179 Q C 0.602 176.530 176.000 -0.120 0.000 1.045 179 Q CA -0.168 55.563 55.803 -0.120 0.000 0.956 179 Q CB 0.523 29.203 28.738 -0.098 0.000 1.249 179 Q HN 0.833 nan 8.270 nan 0.000 0.549 183 G N 1.505 110.211 108.800 -0.156 0.000 2.176 183 G HA2 -0.159 3.803 3.960 0.002 0.000 0.232 183 G HA3 -0.159 3.803 3.960 0.002 0.000 0.232 183 G C -0.174 174.582 174.900 -0.239 0.000 0.986 183 G CA 0.152 45.133 45.100 -0.198 0.000 0.643 183 G HN 0.707 nan 8.290 nan 0.000 0.522 184 L N 0.227 121.320 121.223 -0.215 0.000 2.334 184 L HA 0.683 5.025 4.340 0.002 0.000 0.275 184 L C 0.449 177.110 176.870 -0.348 0.000 1.036 184 L CA -1.454 53.278 54.840 -0.181 0.000 0.807 184 L CB 0.978 42.988 42.059 -0.082 0.000 1.231 184 L HN 0.075 nan 8.230 nan 0.000 0.438 185 Y N 0.551 120.650 120.300 -0.335 0.000 2.316 185 Y HA 0.472 5.023 4.550 0.002 0.000 0.324 185 Y C 0.582 176.121 175.900 -0.601 0.000 1.267 185 Y CA 0.049 57.820 58.100 -0.549 0.000 1.311 185 Y CB 1.776 39.681 38.460 -0.925 0.000 1.267 185 Y HN 0.508 nan 8.280 nan 0.000 0.516 186 S N 1.889 117.541 115.700 -0.079 0.000 2.550 186 S HA 0.831 5.303 4.470 0.002 0.000 0.270 186 S C -1.902 172.837 174.600 0.231 0.000 1.145 186 S CA -0.609 57.660 58.200 0.115 0.000 0.852 186 S CB 0.750 63.995 63.200 0.075 0.000 1.119 186 S HN 0.671 nan 8.310 nan 0.000 0.465 187 L N 0.398 121.788 121.223 0.278 0.000 2.892 187 L HA 0.973 5.314 4.340 0.002 0.000 0.269 187 L C -0.964 176.043 176.870 0.228 0.000 1.058 187 L CA -0.618 54.373 54.840 0.251 0.000 0.923 187 L CB 1.165 43.398 42.059 0.289 0.000 1.518 187 L HN 0.709 nan 8.230 nan 0.000 0.402 188 S N -0.826 115.037 115.700 0.272 0.000 2.569 188 S HA 0.894 5.365 4.470 0.002 0.000 0.280 188 S C -0.860 173.995 174.600 0.426 0.000 1.111 188 S CA -0.355 58.022 58.200 0.295 0.000 0.887 188 S CB 1.571 64.908 63.200 0.228 0.000 1.095 188 S HN 1.127 nan 8.310 nan 0.000 0.476 189 S N 0.658 116.595 115.700 0.395 0.000 2.532 189 S HA 0.787 5.258 4.470 0.002 0.000 0.299 189 S C -0.651 174.244 174.600 0.491 0.000 1.105 189 S CA -0.395 58.071 58.200 0.443 0.000 1.018 189 S CB 0.728 64.210 63.200 0.470 0.000 1.021 189 S HN 1.687 nan 8.310 nan 0.000 0.483 190 V N 2.127 122.232 119.914 0.318 0.000 3.102 190 V HA 1.007 5.129 4.120 0.002 0.000 0.312 190 V C -0.907 175.074 176.094 -0.189 0.000 1.135 190 V CA -0.709 61.656 62.300 0.109 0.000 1.022 190 V CB 1.542 33.488 31.823 0.206 0.000 1.056 190 V HN 0.749 nan 8.190 nan 0.000 0.436 191 V N 1.986 121.661 119.914 -0.398 0.000 2.851 191 V HA 0.783 4.904 4.120 0.002 0.000 0.307 191 V C -0.159 175.724 176.094 -0.352 0.000 1.129 191 V CA 0.537 62.548 62.300 -0.483 0.000 0.932 191 V CB 2.597 33.905 31.823 -0.859 0.000 1.024 191 V HN 1.513 nan 8.190 nan 0.000 0.426 192 T N 3.918 118.330 114.554 -0.236 0.000 2.795 192 T HA 0.813 5.164 4.350 0.002 0.000 0.282 192 T C -0.345 174.244 174.700 -0.185 0.000 0.980 192 T CA -0.131 61.867 62.100 -0.170 0.000 1.012 192 T CB 1.287 70.108 68.868 -0.077 0.000 0.936 192 T HN 1.550 nan 8.240 nan 0.000 0.457 193 V N -0.620 119.184 119.914 -0.183 0.000 3.167 193 V HA 0.829 4.950 4.120 0.002 0.000 0.310 193 V C -3.236 172.820 176.094 -0.063 0.000 1.207 193 V CA -3.353 58.871 62.300 -0.126 0.000 1.059 193 V CB 1.402 33.114 31.823 -0.185 0.000 1.079 193 V HN 0.619 nan 8.190 nan 0.000 0.446 194 P HA 0.250 nan 4.420 nan 0.000 0.271 194 P C 0.846 178.151 177.300 0.008 0.000 1.220 194 P CA 0.333 63.435 63.100 0.003 0.000 0.768 194 P CB 1.037 32.750 31.700 0.022 0.000 0.848 195 S N 1.261 116.960 115.700 -0.001 0.000 2.442 195 S HA -0.160 4.312 4.470 0.002 0.000 0.236 195 S C 1.671 176.285 174.600 0.024 0.000 1.007 195 S CA 1.311 59.513 58.200 0.004 0.000 0.965 195 S CB -1.134 62.065 63.200 -0.002 0.000 0.773 195 S HN 0.521 nan 8.310 nan 0.000 0.504 196 S N 1.993 117.708 115.700 0.025 0.000 2.555 196 S HA -0.004 4.467 4.470 0.002 0.000 0.230 196 S C 1.685 176.312 174.600 0.045 0.000 0.978 196 S CA 0.642 58.859 58.200 0.029 0.000 0.934 196 S CB -0.636 62.577 63.200 0.021 0.000 0.766 196 S HN 0.729 nan 8.310 nan 0.000 0.533 197 S N 0.780 116.521 115.700 0.069 0.000 2.556 197 S HA 0.312 4.783 4.470 0.002 0.000 0.216 197 S C 1.511 176.205 174.600 0.158 0.000 0.970 197 S CA -0.345 57.918 58.200 0.105 0.000 0.912 197 S CB -0.621 62.669 63.200 0.150 0.000 0.790 197 S HN 0.472 nan 8.310 nan 0.000 0.504 198 L N 1.112 122.414 121.223 0.132 0.000 2.191 198 L HA 0.038 4.379 4.340 0.002 0.000 0.212 198 L C 2.499 179.439 176.870 0.116 0.000 1.103 198 L CA 1.332 56.260 54.840 0.147 0.000 0.769 198 L CB -0.684 41.422 42.059 0.077 0.000 0.908 198 L HN 0.594 nan 8.230 nan 0.000 0.438 199 G N -1.285 107.561 108.800 0.076 0.000 3.042 199 G HA2 0.054 4.016 3.960 0.002 0.000 0.212 199 G HA3 0.054 4.016 3.960 0.002 0.000 0.212 199 G C 0.583 175.507 174.900 0.039 0.000 1.166 199 G CA 0.653 45.785 45.100 0.053 0.000 0.767 199 G HN 0.391 nan 8.290 nan 0.000 0.546 206 Y N 2.573 122.949 120.300 0.127 0.000 2.328 206 Y HA 0.748 5.299 4.550 0.002 0.000 0.337 206 Y C 0.208 176.270 175.900 0.269 0.000 0.966 206 Y CA -1.061 57.176 58.100 0.229 0.000 1.136 206 Y CB 1.161 39.758 38.460 0.229 0.000 1.170 206 Y HN 0.487 nan 8.280 nan 0.000 0.470 207 I N 3.910 124.707 120.570 0.378 0.000 2.498 207 I HA 0.389 4.560 4.170 0.002 0.000 0.290 207 I C -0.806 175.224 176.117 -0.145 0.000 1.032 207 I CA -0.916 60.459 61.300 0.124 0.000 1.073 207 I CB 1.470 39.491 38.000 0.036 0.000 1.251 207 I HN 0.653 nan 8.210 nan 0.000 0.426 208 c N 2.679 120.959 118.600 -0.534 0.000 2.295 208 c HA 0.622 5.193 4.570 0.002 0.000 0.331 208 c C -0.330 173.440 174.090 -0.533 0.000 1.280 208 c CA -0.881 54.790 56.329 -1.097 0.000 1.746 208 c CB -0.442 41.193 42.510 -1.459 0.000 2.328 208 c HN 0.766 nan 8.230 nan 0.000 0.521 209 N N 2.171 120.601 118.700 -0.451 0.000 2.457 209 N HA 0.562 5.304 4.740 0.002 0.000 0.250 209 N C -0.811 174.556 175.510 -0.239 0.000 0.982 209 N CA -0.418 52.477 53.050 -0.259 0.000 0.941 209 N CB 1.623 40.005 38.487 -0.176 0.000 1.120 209 N HN 0.654 nan 8.380 nan 0.000 0.505 210 V N 2.059 121.855 119.914 -0.198 0.000 2.435 210 V HA 0.450 4.572 4.120 0.002 0.000 0.290 210 V C -0.200 175.818 176.094 -0.126 0.000 1.030 210 V CA -0.851 61.345 62.300 -0.174 0.000 0.881 210 V CB 1.403 33.117 31.823 -0.183 0.000 0.983 210 V HN 0.726 nan 8.190 nan 0.000 0.445 211 N N 2.889 121.522 118.700 -0.112 0.000 2.346 211 N HA 0.309 5.050 4.740 0.002 0.000 0.289 211 N C -1.355 174.136 175.510 -0.031 0.000 1.027 211 N CA -0.433 52.576 53.050 -0.069 0.000 0.864 211 N CB 1.860 40.306 38.487 -0.068 0.000 1.370 211 N HN 0.945 nan 8.380 nan 0.000 0.481 212 H N 3.930 122.920 119.070 -0.134 0.000 2.675 212 H HA 0.214 4.772 4.556 0.003 0.000 0.258 212 H C 0.352 175.632 175.328 -0.081 0.000 1.271 212 H CA -0.326 55.640 56.048 -0.136 0.000 1.462 212 H CB 0.913 30.594 29.762 -0.135 0.000 1.467 212 H HN 0.590 nan 8.280 nan 0.000 0.501 213 K N 2.761 123.037 120.400 -0.206 0.000 2.032 213 K HA -0.113 4.209 4.320 0.002 0.000 0.209 213 K C -0.994 175.420 176.600 -0.309 0.000 1.048 213 K CA 1.473 57.637 56.287 -0.206 0.000 0.927 213 K CB -0.645 31.773 32.500 -0.136 0.000 0.712 213 K HN 0.455 nan 8.250 nan 0.000 0.441 214 P HA -0.226 nan 4.420 nan 0.000 0.217 214 P C 1.273 178.381 177.300 -0.320 0.000 1.162 214 P CA 1.975 64.824 63.100 -0.417 0.000 0.901 214 P CB -0.005 31.377 31.700 -0.530 0.000 0.793 215 S N -2.859 112.571 115.700 -0.450 0.000 2.605 215 S HA 0.113 4.585 4.470 0.002 0.000 0.217 215 S C 0.659 175.222 174.600 -0.062 0.000 0.958 215 S CA 0.093 58.234 58.200 -0.098 0.000 0.919 215 S CB -1.278 62.016 63.200 0.155 0.000 0.780 215 S HN 0.075 nan 8.310 nan 0.000 0.507 216 N N 0.984 119.612 118.700 -0.120 0.000 2.696 216 N HA -0.149 4.592 4.740 0.002 0.000 0.256 216 N C -1.121 174.372 175.510 -0.028 0.000 1.031 216 N CA 1.127 54.136 53.050 -0.067 0.000 0.730 216 N CB -1.580 36.879 38.487 -0.046 0.000 0.894 216 N HN 0.528 nan 8.380 nan 0.000 0.544 217 T N 1.730 116.277 114.554 -0.011 0.000 2.863 217 T HA 0.582 4.934 4.350 0.002 0.000 0.285 217 T C -0.392 174.302 174.700 -0.010 0.000 1.009 217 T CA -0.654 61.453 62.100 0.013 0.000 0.989 217 T CB 1.717 70.625 68.868 0.067 0.000 1.004 217 T HN 0.164 nan 8.240 nan 0.000 0.455 218 K N 2.034 122.419 120.400 -0.026 0.000 2.615 218 K HA 0.590 4.911 4.320 0.002 0.000 0.249 218 K C -1.599 174.968 176.600 -0.054 0.000 0.977 218 K CA -0.659 55.601 56.287 -0.046 0.000 0.833 218 K CB 2.264 34.738 32.500 -0.044 0.000 1.208 218 K HN 0.296 nan 8.250 nan 0.000 0.443 219 V N 2.167 122.035 119.914 -0.077 0.000 2.540 219 V HA 0.303 4.424 4.120 0.002 0.000 0.302 219 V C -0.777 175.254 176.094 -0.104 0.000 1.035 219 V CA -0.862 61.388 62.300 -0.084 0.000 0.873 219 V CB 1.927 33.691 31.823 -0.099 0.000 0.992 219 V HN 0.675 nan 8.190 nan 0.000 0.428 220 D N 3.779 124.127 120.400 -0.085 0.000 2.458 220 D HA 0.230 4.872 4.640 0.002 0.000 0.258 220 D C -0.166 176.090 176.300 -0.074 0.000 1.134 220 D CA -0.351 53.594 54.000 -0.093 0.000 0.915 220 D CB 1.745 42.505 40.800 -0.066 0.000 1.028 220 D HN 0.477 nan 8.370 nan 0.000 0.508 221 K N 1.913 122.255 120.400 -0.096 0.000 2.276 221 K HA 0.178 4.500 4.320 0.002 0.000 0.285 221 K C 0.186 176.781 176.600 -0.008 0.000 1.062 221 K CA -0.581 55.677 56.287 -0.048 0.000 0.918 221 K CB 1.366 33.836 32.500 -0.051 0.000 1.055 221 K HN 0.039 nan 8.250 nan 0.000 0.477 226 E N 4.491 124.780 120.200 0.148 0.000 2.446 226 E HA 0.824 5.175 4.350 0.002 0.000 0.276 226 E C -3.038 173.618 176.600 0.093 0.000 0.969 226 E CA -2.090 54.388 56.400 0.130 0.000 0.800 226 E CB 2.336 32.103 29.700 0.111 0.000 1.341 226 E HN 0.378 nan 8.360 nan 0.000 0.460 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.133 63.100 0.055 0.000 0.800 227 P CB 0.000 31.730 31.700 0.051 0.000 0.726