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 2nr9_1_A DATA FIRST_RESID 4 DATA SEQUENCE FLAQQGKITL ILTALCVLIY IAQQLGFEDD IMYLMHYPAY EEQDSEVWRY DATA SEQUENCE ISHTLVHLSN LHILFNLSWF FIFGGMIERT FGSVKLLMLY VVASAITGYV DATA SEQUENCE QNYVSGPAFF GLSGVVYAVL GYVFIRDKLN HHLFDLPEGF FTMLLVGIAL DATA SEQUENCE GFISPLFGVE MGNAAHISGL IVGLIWGFID SKLRKNSLEL VP 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.848 175.800 0.080 0.000 0.967 4 F CA 0.000 58.023 58.000 0.039 0.000 1.383 4 F CB 0.000 39.009 39.000 0.016 0.000 1.145 5 L N 1.463 122.858 121.223 0.286 0.000 2.452 5 L HA 0.562 4.901 4.340 -0.001 0.000 0.194 5 L C 1.844 178.854 176.870 0.234 0.000 1.251 5 L CA 0.583 55.506 54.840 0.138 0.000 2.559 5 L CB -0.229 41.901 42.059 0.117 0.000 2.362 5 L HN 1.603 nan 8.230 nan 0.000 1.086 6 A N -1.016 121.942 122.820 0.230 0.000 3.367 6 A HA -0.380 3.940 4.320 -0.001 0.000 0.270 6 A C 1.283 178.940 177.584 0.123 0.000 1.135 6 A CA 2.342 54.503 52.037 0.206 0.000 0.990 6 A CB -1.645 17.556 19.000 0.336 0.000 1.026 6 A HN 0.820 nan 8.150 nan 0.000 0.763 7 Q N -3.670 116.157 119.800 0.045 0.000 2.172 7 Q HA 0.083 4.422 4.340 -0.001 0.000 0.159 7 Q C 0.173 176.118 176.000 -0.091 0.000 0.653 7 Q CA 0.406 56.193 55.803 -0.027 0.000 0.896 7 Q CB 0.101 28.815 28.738 -0.040 0.000 1.149 7 Q HN 0.582 nan 8.270 nan 0.000 0.333 8 Q N 0.883 120.600 119.800 -0.139 0.000 2.584 8 Q HA 0.372 4.711 4.340 -0.001 0.000 0.235 8 Q C 0.114 176.013 176.000 -0.168 0.000 1.079 8 Q CA 1.046 56.717 55.803 -0.220 0.000 0.977 8 Q CB 0.269 28.822 28.738 -0.307 0.000 1.293 8 Q HN 0.374 nan 8.270 nan 0.000 0.553 9 G N 0.320 108.987 108.800 -0.222 0.000 2.483 9 G HA2 0.085 4.044 3.960 -0.001 0.000 0.248 9 G HA3 0.085 4.044 3.960 -0.001 0.000 0.248 9 G C -0.042 174.800 174.900 -0.097 0.000 1.248 9 G CA -0.473 44.536 45.100 -0.151 0.000 0.838 9 G HN 0.537 nan 8.290 nan 0.000 0.566 10 K N 1.353 121.724 120.400 -0.050 0.000 2.057 10 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 10 K C 2.263 178.858 176.600 -0.007 0.000 1.050 10 K CA 0.679 56.957 56.287 -0.014 0.000 0.935 10 K CB -0.070 32.428 32.500 -0.004 0.000 0.715 10 K HN 0.388 nan 8.250 nan 0.000 0.439 11 I N 1.350 121.909 120.570 -0.020 0.000 2.202 11 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 11 I C 2.144 178.271 176.117 0.016 0.000 1.091 11 I CA 1.535 62.832 61.300 -0.006 0.000 1.368 11 I CB -1.425 36.571 38.000 -0.006 0.000 1.058 11 I HN 0.175 nan 8.210 nan 0.000 0.410 12 T N 1.995 116.527 114.554 -0.036 0.000 2.635 12 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 12 T C 1.987 176.758 174.700 0.117 0.000 1.040 12 T CA 1.666 63.743 62.100 -0.038 0.000 1.156 12 T CB -0.576 68.086 68.868 -0.343 0.000 0.863 12 T HN 0.195 nan 8.240 nan 0.000 0.430 13 L N 0.949 122.215 121.223 0.072 0.000 2.012 13 L HA -0.006 4.334 4.340 -0.001 0.000 0.210 13 L C 2.216 179.159 176.870 0.121 0.000 1.073 13 L CA 1.549 56.486 54.840 0.163 0.000 0.748 13 L CB -0.717 41.413 42.059 0.118 0.000 0.891 13 L HN 0.305 nan 8.230 nan 0.000 0.431 14 I N -1.092 119.519 120.570 0.069 0.000 2.208 14 I HA -0.341 3.828 4.170 -0.001 0.000 0.245 14 I C 2.385 178.518 176.117 0.027 0.000 1.097 14 I CA 1.459 62.783 61.300 0.040 0.000 1.363 14 I CB -0.285 37.724 38.000 0.015 0.000 1.051 14 I HN 0.301 nan 8.210 nan 0.000 0.413 15 L N -0.229 121.012 121.223 0.029 0.000 2.093 15 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 15 L C 2.603 179.480 176.870 0.013 0.000 1.085 15 L CA 1.366 56.177 54.840 -0.049 0.000 0.755 15 L CB -0.821 41.150 42.059 -0.147 0.000 0.904 15 L HN 0.240 nan 8.230 nan 0.000 0.435 16 T N -0.008 114.638 114.554 0.152 0.000 2.708 16 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 16 T C 2.017 176.753 174.700 0.059 0.000 1.037 16 T CA 1.363 63.553 62.100 0.150 0.000 1.146 16 T CB -0.264 68.775 68.868 0.285 0.000 0.865 16 T HN 0.424 nan 8.240 nan 0.000 0.435 17 A N 0.999 123.856 122.820 0.062 0.000 1.972 17 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 17 A C 2.317 179.917 177.584 0.026 0.000 1.169 17 A CA 1.070 53.127 52.037 0.034 0.000 0.635 17 A CB -0.825 18.198 19.000 0.039 0.000 0.810 17 A HN 0.461 nan 8.150 nan 0.000 0.446 18 L N -1.006 120.230 121.223 0.022 0.000 2.056 18 L HA -0.237 4.102 4.340 -0.001 0.000 0.207 18 L C 2.732 179.625 176.870 0.038 0.000 1.078 18 L CA 1.300 56.151 54.840 0.020 0.000 0.749 18 L CB -0.576 41.486 42.059 0.005 0.000 0.901 18 L HN 0.499 nan 8.230 nan 0.000 0.433 19 C N -1.021 118.300 119.300 0.036 0.000 2.413 19 C HA -0.144 4.315 4.460 -0.001 0.000 0.276 19 C C 2.795 177.825 174.990 0.066 0.000 1.236 19 C CA 0.578 59.636 59.018 0.067 0.000 1.735 19 C CB -0.547 27.203 27.740 0.018 0.000 2.031 19 C HN 0.354 nan 8.230 nan 0.000 0.474 20 V N 0.989 120.919 119.914 0.026 0.000 2.343 20 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 20 V C 2.309 178.457 176.094 0.090 0.000 1.051 20 V CA 1.871 64.199 62.300 0.047 0.000 1.036 20 V CB -0.664 31.166 31.823 0.013 0.000 0.654 20 V HN 0.555 nan 8.190 nan 0.000 0.451 21 L N -0.795 120.462 121.223 0.057 0.000 2.056 21 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 21 L C 2.353 179.248 176.870 0.042 0.000 1.078 21 L CA 1.595 56.460 54.840 0.041 0.000 0.749 21 L CB -0.464 41.608 42.059 0.021 0.000 0.901 21 L HN 0.269 nan 8.230 nan 0.000 0.433 22 I N -1.611 118.996 120.570 0.061 0.000 2.315 22 I HA -0.309 3.861 4.170 -0.001 0.000 0.248 22 I C 2.520 178.687 176.117 0.083 0.000 1.117 22 I CA 1.189 62.519 61.300 0.050 0.000 1.404 22 I CB -0.277 37.760 38.000 0.060 0.000 1.071 22 I HN 0.161 nan 8.210 nan 0.000 0.419 23 Y N 1.638 121.948 120.300 0.016 0.000 2.114 23 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 23 Y C 2.481 178.383 175.900 0.004 0.000 1.143 23 Y CA 1.567 59.683 58.100 0.026 0.000 1.135 23 Y CB -0.083 38.402 38.460 0.043 0.000 0.980 23 Y HN -0.041 nan 8.280 nan 0.000 0.499 24 I N 0.460 121.076 120.570 0.077 0.000 2.151 24 I HA -0.379 3.791 4.170 -0.001 0.000 0.243 24 I C 2.640 178.704 176.117 -0.089 0.000 1.080 24 I CA 1.713 63.001 61.300 -0.021 0.000 1.339 24 I CB -1.984 36.032 38.000 0.028 0.000 1.039 24 I HN 0.367 nan 8.210 nan 0.000 0.409 25 A N 0.258 123.035 122.820 -0.073 0.000 1.940 25 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 25 A C 2.225 179.710 177.584 -0.165 0.000 1.176 25 A CA 1.573 53.543 52.037 -0.111 0.000 0.631 25 A CB -0.725 18.210 19.000 -0.108 0.000 0.814 25 A HN 0.548 nan 8.150 nan 0.000 0.446 26 Q N -0.847 118.842 119.800 -0.185 0.000 2.234 26 Q HA -0.201 4.138 4.340 -0.001 0.000 0.206 26 Q C 1.904 177.782 176.000 -0.204 0.000 0.980 26 Q CA 1.426 57.102 55.803 -0.213 0.000 0.869 26 Q CB -0.123 28.470 28.738 -0.242 0.000 0.912 26 Q HN 0.681 nan 8.270 nan 0.000 0.436 27 Q N -0.209 119.452 119.800 -0.230 0.000 2.398 27 Q HA 0.029 4.368 4.340 -0.001 0.000 0.204 27 Q C 0.511 176.462 176.000 -0.083 0.000 0.932 27 Q CA 0.594 56.294 55.803 -0.173 0.000 0.916 27 Q CB 0.478 29.092 28.738 -0.206 0.000 1.024 27 Q HN 0.327 nan 8.270 nan 0.000 0.504 28 L N -0.755 120.425 121.223 -0.071 0.000 3.030 28 L HA 0.615 4.954 4.340 -0.001 0.000 0.252 28 L C 0.815 177.687 176.870 0.003 0.000 1.316 28 L CA -0.043 54.780 54.840 -0.028 0.000 0.975 28 L CB 0.953 42.995 42.059 -0.027 0.000 1.357 28 L HN 0.103 nan 8.230 nan 0.000 0.534 29 G N 0.307 109.135 108.800 0.046 0.000 3.620 29 G HA2 0.089 4.048 3.960 -0.001 0.000 0.112 29 G HA3 0.089 4.048 3.960 -0.001 0.000 0.112 29 G C -0.474 174.645 174.900 0.366 0.000 2.274 29 G CA 0.185 45.398 45.100 0.187 0.000 1.052 29 G HN 0.273 nan 8.290 nan 0.000 0.298 30 F N -0.295 119.636 119.950 -0.031 0.000 2.656 30 F HA 0.668 5.194 4.527 -0.002 0.000 0.326 30 F C 0.187 175.969 175.800 -0.030 0.000 1.109 30 F CA -0.636 57.348 58.000 -0.027 0.000 1.086 30 F CB 0.712 39.703 39.000 -0.015 0.000 1.324 30 F HN 0.180 nan 8.300 nan 0.000 0.511 31 E N 1.201 121.420 120.200 0.032 0.000 2.347 31 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 31 E C 0.551 177.187 176.600 0.060 0.000 1.008 31 E CA 1.148 57.523 56.400 -0.041 0.000 0.852 31 E CB 0.033 29.710 29.700 -0.038 0.000 0.783 31 E HN 0.653 nan 8.360 nan 0.000 0.505 32 D N 1.507 122.065 120.400 0.263 0.000 2.108 32 D HA -0.229 4.411 4.640 -0.001 0.000 0.190 32 D C 1.651 178.172 176.300 0.369 0.000 0.995 32 D CA 1.759 55.962 54.000 0.339 0.000 0.834 32 D CB -0.560 40.445 40.800 0.341 0.000 0.967 32 D HN 0.239 nan 8.370 nan 0.000 0.446 33 D N 0.388 121.114 120.400 0.543 0.000 2.127 33 D HA -0.184 4.455 4.640 -0.001 0.000 0.190 33 D C 2.204 178.600 176.300 0.160 0.000 1.000 33 D CA 1.433 55.647 54.000 0.357 0.000 0.839 33 D CB -0.397 40.522 40.800 0.198 0.000 0.955 33 D HN 0.214 nan 8.370 nan 0.000 0.446 34 I N -0.324 120.225 120.570 -0.035 0.000 2.163 34 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 34 I C 2.652 178.777 176.117 0.014 0.000 1.085 34 I CA 1.189 62.459 61.300 -0.050 0.000 1.347 34 I CB -0.346 37.571 38.000 -0.138 0.000 1.044 34 I HN 0.235 nan 8.210 nan 0.000 0.408 35 M N -0.814 118.804 119.600 0.029 0.000 2.159 35 M HA -0.245 4.234 4.480 -0.001 0.000 0.263 35 M C 2.470 179.017 176.300 0.411 0.000 1.063 35 M CA 1.931 57.303 55.300 0.121 0.000 1.110 35 M CB -0.536 32.127 32.600 0.105 0.000 1.374 35 M HN 0.273 nan 8.290 nan 0.000 0.411 36 Y N 0.786 121.235 120.300 0.249 0.000 2.200 36 Y HA -0.175 4.374 4.550 -0.002 0.000 0.290 36 Y C 2.019 177.945 175.900 0.043 0.000 1.137 36 Y CA 1.443 59.693 58.100 0.249 0.000 1.163 36 Y CB 0.016 38.580 38.460 0.172 0.000 0.988 36 Y HN 0.134 nan 8.280 nan 0.000 0.518 37 L N -0.369 120.779 121.223 -0.125 0.000 2.240 37 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 37 L C 1.487 178.355 176.870 -0.004 0.000 1.106 37 L CA 0.793 55.537 54.840 -0.160 0.000 0.793 37 L CB -0.042 42.016 42.059 -0.001 0.000 0.927 37 L HN 0.352 nan 8.230 nan 0.000 0.446 38 M N -1.086 118.540 119.600 0.043 0.000 2.461 38 M HA 0.091 4.570 4.480 -0.001 0.000 0.255 38 M C 0.543 176.990 176.300 0.245 0.000 1.137 38 M CA 0.027 55.444 55.300 0.195 0.000 1.086 38 M CB -0.802 31.930 32.600 0.219 0.000 1.356 38 M HN 0.319 nan 8.290 nan 0.000 0.487 39 H N -1.213 118.007 119.070 0.250 0.000 2.771 39 H HA 0.163 4.718 4.556 -0.001 0.000 0.364 39 H C -0.573 174.647 175.328 -0.181 0.000 1.133 39 H CA -0.569 55.463 56.048 -0.028 0.000 1.423 39 H CB -0.104 29.582 29.762 -0.126 0.000 1.425 39 H HN 0.102 nan 8.280 nan 0.000 0.606 40 Y N 2.392 122.516 120.300 -0.293 0.000 2.683 40 Y HA 0.111 4.660 4.550 -0.002 0.000 0.340 40 Y C -2.074 173.735 175.900 -0.152 0.000 1.245 40 Y CA -1.976 55.932 58.100 -0.318 0.000 1.485 40 Y CB 0.339 38.484 38.460 -0.526 0.000 1.328 40 Y HN 0.642 nan 8.280 nan 0.000 0.603 41 P HA 0.023 nan 4.420 nan 0.000 0.261 41 P C -1.131 176.185 177.300 0.026 0.000 1.183 41 P CA 0.882 63.771 63.100 -0.350 0.000 0.761 41 P CB 0.532 31.858 31.700 -0.622 0.000 0.785 42 A N 3.351 126.250 122.820 0.130 0.000 2.643 42 A HA 0.371 4.690 4.320 -0.001 0.000 0.295 42 A C -0.776 176.962 177.584 0.258 0.000 1.065 42 A CA -0.047 52.074 52.037 0.141 0.000 0.986 42 A CB -0.263 18.751 19.000 0.024 0.000 1.212 42 A HN 0.521 nan 8.150 nan 0.000 0.516 43 Y N -1.021 119.282 120.300 0.005 0.000 2.409 43 Y HA 0.179 4.730 4.550 0.001 0.000 0.321 43 Y C 0.794 176.688 175.900 -0.011 0.000 1.209 43 Y CA -0.673 57.432 58.100 0.009 0.000 1.086 43 Y CB 1.212 39.691 38.460 0.032 0.000 1.320 43 Y HN 0.355 nan 8.280 nan 0.000 0.440 44 E N 1.950 122.120 120.200 -0.051 0.000 2.187 44 E HA -0.250 4.100 4.350 -0.001 0.000 0.199 44 E C 0.802 177.430 176.600 0.045 0.000 1.004 44 E CA 1.915 58.306 56.400 -0.016 0.000 0.813 44 E CB 0.241 29.902 29.700 -0.066 0.000 0.736 44 E HN 0.729 nan 8.360 nan 0.000 0.468 45 E N 0.241 120.523 120.200 0.137 0.000 2.347 45 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 45 E C 1.709 178.352 176.600 0.071 0.000 1.008 45 E CA 0.456 56.944 56.400 0.146 0.000 0.852 45 E CB 0.084 29.937 29.700 0.255 0.000 0.783 45 E HN 0.315 nan 8.360 nan 0.000 0.505 46 Q N 0.268 120.100 119.800 0.054 0.000 2.425 46 Q HA -0.062 4.277 4.340 -0.001 0.000 0.204 46 Q C 0.910 176.769 176.000 -0.236 0.000 0.933 46 Q CA 0.208 55.934 55.803 -0.129 0.000 0.939 46 Q CB 0.394 29.046 28.738 -0.142 0.000 1.044 46 Q HN 0.161 nan 8.270 nan 0.000 0.513 47 D N 0.279 120.617 120.400 -0.103 0.000 2.221 47 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 47 D C 1.903 178.197 176.300 -0.011 0.000 0.982 47 D CA 1.630 55.608 54.000 -0.037 0.000 0.857 47 D CB -0.060 40.771 40.800 0.051 0.000 0.934 47 D HN 0.254 nan 8.370 nan 0.000 0.475 48 S N -0.359 115.302 115.700 -0.065 0.000 2.501 48 S HA -0.011 4.458 4.470 -0.001 0.000 0.220 48 S C 0.844 175.347 174.600 -0.161 0.000 0.997 48 S CA -0.111 58.060 58.200 -0.048 0.000 0.919 48 S CB -0.174 63.018 63.200 -0.012 0.000 0.778 48 S HN 0.153 nan 8.310 nan 0.000 0.523 49 E N 1.985 121.942 120.200 -0.405 0.000 1.842 49 E HA 0.178 4.528 4.350 -0.001 0.000 0.278 49 E C 0.446 176.411 176.600 -1.059 0.000 1.171 49 E CA -0.277 55.531 56.400 -0.986 0.000 1.127 49 E CB 0.446 29.382 29.700 -1.273 0.000 1.100 49 E HN 0.214 nan 8.360 nan 0.000 0.456 50 V N 1.442 121.105 119.914 -0.418 0.000 2.568 50 V HA -0.248 3.871 4.120 -0.001 0.000 0.253 50 V C 1.789 177.882 176.094 -0.002 0.000 1.072 50 V CA 1.874 64.163 62.300 -0.017 0.000 1.084 50 V CB -0.697 31.208 31.823 0.137 0.000 0.676 50 V HN 0.790 nan 8.190 nan 0.000 0.469 51 W N 0.948 122.267 121.300 0.032 0.000 2.392 51 W HA -0.101 4.560 4.660 0.002 0.000 0.279 51 W C 2.181 178.686 176.519 -0.024 0.000 1.225 51 W CA 0.684 58.042 57.345 0.021 0.000 1.233 51 W CB -0.886 28.570 29.460 -0.005 0.000 1.122 51 W HN 0.006 nan 8.180 nan 0.000 0.561 52 R N -0.158 119.895 120.500 -0.745 0.000 2.159 52 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 52 R C 1.791 177.878 176.300 -0.354 0.000 1.131 52 R CA 1.761 57.503 56.100 -0.595 0.000 0.982 52 R CB -0.897 28.822 30.300 -0.969 0.000 0.868 52 R HN 0.349 nan 8.270 nan 0.000 0.453 53 Y N -0.238 119.962 120.300 -0.167 0.000 2.574 53 Y HA -0.066 4.482 4.550 -0.003 0.000 0.294 53 Y C 1.812 177.874 175.900 0.269 0.000 1.142 53 Y CA 0.715 58.829 58.100 0.023 0.000 1.314 53 Y CB 0.132 38.583 38.460 -0.016 0.000 0.991 53 Y HN 0.050 nan 8.280 nan 0.000 0.555 54 I N -2.442 118.262 120.570 0.223 0.000 4.197 54 I HA -0.091 4.079 4.170 -0.001 0.000 0.307 54 I C 2.198 178.232 176.117 -0.138 0.000 1.236 54 I CA 0.709 62.007 61.300 -0.005 0.000 1.321 54 I CB -0.207 37.815 38.000 0.037 0.000 1.309 54 I HN -0.018 nan 8.210 nan 0.000 0.450 55 S N 1.342 117.094 115.700 0.085 0.000 2.419 55 S HA -0.268 4.202 4.470 -0.001 0.000 0.235 55 S C 1.927 176.608 174.600 0.134 0.000 1.019 55 S CA 1.826 60.116 58.200 0.149 0.000 0.982 55 S CB -1.059 62.316 63.200 0.292 0.000 0.789 55 S HN 0.706 nan 8.310 nan 0.000 0.490 56 H N 1.597 120.804 119.070 0.228 0.000 2.518 56 H HA -0.020 4.536 4.556 0.000 0.000 0.294 56 H C 1.965 177.486 175.328 0.322 0.000 1.083 56 H CA 1.475 57.694 56.048 0.284 0.000 1.264 56 H CB -1.347 28.449 29.762 0.057 0.000 1.370 56 H HN 0.623 nan 8.280 nan 0.000 0.560 57 T N -2.082 112.408 114.554 -0.107 0.000 3.088 57 T HA 0.035 4.384 4.350 -0.001 0.000 0.259 57 T C 1.366 176.125 174.700 0.099 0.000 1.122 57 T CA 0.258 62.377 62.100 0.031 0.000 1.095 57 T CB -0.107 68.751 68.868 -0.016 0.000 0.930 57 T HN 0.188 nan 8.240 nan 0.000 0.508 58 L N 1.233 122.533 121.223 0.129 0.000 2.592 58 L HA 0.431 4.770 4.340 -0.001 0.000 0.227 58 L C 0.321 177.282 176.870 0.152 0.000 1.127 58 L CA -0.019 54.909 54.840 0.147 0.000 0.884 58 L CB 0.093 42.228 42.059 0.128 0.000 1.065 58 L HN 0.185 nan 8.230 nan 0.000 0.457 59 V N -1.073 118.889 119.914 0.081 0.000 2.483 59 V HA 0.371 4.490 4.120 -0.001 0.000 0.295 59 V C -0.597 175.444 176.094 -0.088 0.000 1.035 59 V CA -0.801 61.503 62.300 0.006 0.000 0.896 59 V CB 1.542 33.172 31.823 -0.322 0.000 0.986 59 V HN 0.206 nan 8.190 nan 0.000 0.447 60 H N 3.010 122.213 119.070 0.222 0.000 2.747 60 H HA 0.596 5.152 4.556 -0.000 0.000 0.371 60 H C 0.259 175.882 175.328 0.492 0.000 1.161 60 H CA -0.740 55.509 56.048 0.335 0.000 1.167 60 H CB 1.984 31.741 29.762 -0.009 0.000 1.732 60 H HN 0.449 nan 8.280 nan 0.000 0.544 61 L N 0.371 122.030 121.223 0.728 0.000 2.664 61 L HA 0.285 4.624 4.340 -0.001 0.000 0.233 61 L C 0.040 177.156 176.870 0.411 0.000 1.113 61 L CA 0.048 55.146 54.840 0.431 0.000 0.896 61 L CB 0.260 42.461 42.059 0.236 0.000 1.163 61 L HN 0.588 nan 8.230 nan 0.000 0.497 62 S N -3.000 113.003 115.700 0.505 0.000 2.615 62 S HA 0.263 4.732 4.470 -0.001 0.000 0.269 62 S C -0.070 174.715 174.600 0.309 0.000 1.161 62 S CA -0.799 57.641 58.200 0.400 0.000 0.817 62 S CB 1.115 64.475 63.200 0.267 0.000 1.131 62 S HN 0.086 nan 8.310 nan 0.000 0.467 63 N N 0.047 118.920 118.700 0.288 0.000 2.188 63 N HA 0.027 4.766 4.740 -0.001 0.000 0.184 63 N C 1.478 177.084 175.510 0.161 0.000 1.018 63 N CA 1.188 54.337 53.050 0.165 0.000 0.858 63 N CB -0.399 38.212 38.487 0.207 0.000 0.989 63 N HN 0.445 nan 8.380 nan 0.000 0.426 64 L N -0.054 121.332 121.223 0.272 0.000 2.131 64 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 64 L C 2.431 179.566 176.870 0.443 0.000 1.087 64 L CA 0.825 55.900 54.840 0.392 0.000 0.767 64 L CB -0.584 41.714 42.059 0.398 0.000 0.917 64 L HN 0.385 nan 8.230 nan 0.000 0.441 65 H N 0.427 119.677 119.070 0.300 0.000 2.265 65 H HA -0.266 4.290 4.556 -0.001 0.000 0.295 65 H C 2.375 177.848 175.328 0.242 0.000 1.084 65 H CA 2.246 58.493 56.048 0.331 0.000 1.261 65 H CB 0.193 30.156 29.762 0.334 0.000 1.360 65 H HN 0.301 nan 8.280 nan 0.000 0.487 66 I N 0.334 120.839 120.570 -0.108 0.000 2.439 66 I HA -0.202 3.967 4.170 -0.001 0.000 0.251 66 I C 2.319 178.298 176.117 -0.231 0.000 1.139 66 I CA 0.492 61.467 61.300 -0.542 0.000 1.438 66 I CB 0.018 37.485 38.000 -0.888 0.000 1.085 66 I HN 0.251 nan 8.210 nan 0.000 0.427 67 L N 0.422 121.635 121.223 -0.017 0.000 2.017 67 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 67 L C 1.986 178.929 176.870 0.121 0.000 1.073 67 L CA 2.101 56.971 54.840 0.050 0.000 0.745 67 L CB -0.856 41.279 42.059 0.127 0.000 0.894 67 L HN 0.124 nan 8.230 nan 0.000 0.432 68 F N 0.080 120.085 119.950 0.093 0.000 2.163 68 F HA -0.112 4.415 4.527 -0.001 0.000 0.297 68 F C 2.384 178.341 175.800 0.263 0.000 1.094 68 F CA 1.606 59.727 58.000 0.202 0.000 1.290 68 F CB -0.913 38.136 39.000 0.082 0.000 1.017 68 F HN 0.228 nan 8.300 nan 0.000 0.483 69 N N 0.346 119.229 118.700 0.305 0.000 2.043 69 N HA -0.185 4.554 4.740 -0.001 0.000 0.193 69 N C 1.941 177.607 175.510 0.260 0.000 1.037 69 N CA 1.246 54.440 53.050 0.240 0.000 0.851 69 N CB -0.369 38.211 38.487 0.154 0.000 1.027 69 N HN 0.205 nan 8.380 nan 0.000 0.422 70 L N 0.775 122.069 121.223 0.119 0.000 2.083 70 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 70 L C 2.410 179.415 176.870 0.224 0.000 1.083 70 L CA 0.792 55.724 54.840 0.153 0.000 0.752 70 L CB -0.418 41.636 42.059 -0.008 0.000 0.899 70 L HN 0.169 nan 8.230 nan 0.000 0.433 71 S N -0.676 115.120 115.700 0.161 0.000 2.351 71 S HA -0.210 4.260 4.470 -0.001 0.000 0.220 71 S C 1.539 176.226 174.600 0.144 0.000 1.035 71 S CA 1.586 59.838 58.200 0.087 0.000 1.031 71 S CB -0.460 62.733 63.200 -0.012 0.000 0.928 71 S HN 0.423 nan 8.310 nan 0.000 0.433 72 W N 0.870 122.271 121.300 0.168 0.000 2.358 72 W HA -0.003 4.657 4.660 0.000 0.000 0.303 72 W C 2.132 178.810 176.519 0.265 0.000 1.208 72 W CA 0.398 57.884 57.345 0.234 0.000 1.274 72 W CB -0.807 28.775 29.460 0.203 0.000 1.138 72 W HN 0.291 nan 8.180 nan 0.000 0.515 73 F N -0.896 119.255 119.950 0.335 0.000 2.186 73 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 73 F C 2.231 178.115 175.800 0.140 0.000 1.090 73 F CA 1.383 59.517 58.000 0.223 0.000 1.307 73 F CB -0.877 38.234 39.000 0.186 0.000 1.019 73 F HN -0.114 nan 8.300 nan 0.000 0.489 74 F N 0.675 120.639 119.950 0.023 0.000 2.102 74 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 74 F C 2.092 177.719 175.800 -0.289 0.000 1.105 74 F CA 1.786 59.698 58.000 -0.147 0.000 1.239 74 F CB -0.476 38.476 39.000 -0.080 0.000 0.991 74 F HN -0.061 nan 8.300 nan 0.000 0.474 75 I N -0.971 119.470 120.570 -0.215 0.000 2.113 75 I HA -0.316 3.853 4.170 -0.001 0.000 0.238 75 I C 2.123 177.828 176.117 -0.686 0.000 1.070 75 I CA 1.639 62.603 61.300 -0.559 0.000 1.332 75 I CB -0.607 36.862 38.000 -0.886 0.000 1.044 75 I HN 0.052 nan 8.210 nan 0.000 0.402 76 F N 0.378 120.145 119.950 -0.305 0.000 2.335 76 F HA 0.086 4.612 4.527 -0.000 0.000 0.296 76 F C 2.507 178.140 175.800 -0.279 0.000 1.091 76 F CA 0.888 58.745 58.000 -0.239 0.000 1.399 76 F CB -1.027 37.901 39.000 -0.120 0.000 1.067 76 F HN -0.016 nan 8.300 nan 0.000 0.520 77 G N 0.118 108.712 108.800 -0.342 0.000 2.422 77 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.218 77 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.218 77 G C 2.013 176.618 174.900 -0.493 0.000 1.146 77 G CA 0.875 45.590 45.100 -0.642 0.000 0.769 77 G HN 0.476 nan 8.290 nan 0.000 0.547 78 G N 0.741 109.214 108.800 -0.546 0.000 2.404 78 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.215 78 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.215 78 G C 1.885 176.610 174.900 -0.292 0.000 1.174 78 G CA 0.942 45.747 45.100 -0.493 0.000 0.780 78 G HN 0.391 nan 8.290 nan 0.000 0.537 79 M N 0.070 119.530 119.600 -0.232 0.000 2.082 79 M HA -0.063 4.416 4.480 -0.001 0.000 0.258 79 M C 2.614 178.979 176.300 0.108 0.000 1.069 79 M CA 1.424 56.702 55.300 -0.036 0.000 1.102 79 M CB -0.482 32.131 32.600 0.023 0.000 1.336 79 M HN 0.207 nan 8.290 nan 0.000 0.404 80 I N -0.267 120.386 120.570 0.140 0.000 2.163 80 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 80 I C 2.480 178.681 176.117 0.141 0.000 1.085 80 I CA 1.645 63.123 61.300 0.298 0.000 1.347 80 I CB -0.558 37.519 38.000 0.130 0.000 1.044 80 I HN 0.403 nan 8.210 nan 0.000 0.408 81 E N 1.274 121.455 120.200 -0.031 0.000 2.058 81 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 81 E C 2.344 178.898 176.600 -0.076 0.000 0.997 81 E CA 1.328 57.690 56.400 -0.064 0.000 0.801 81 E CB 0.025 29.645 29.700 -0.132 0.000 0.746 81 E HN 0.333 nan 8.360 nan 0.000 0.450 82 R N -0.692 119.738 120.500 -0.117 0.000 2.189 82 R HA -0.022 4.317 4.340 -0.001 0.000 0.218 82 R C 1.892 178.080 176.300 -0.187 0.000 1.074 82 R CA 1.480 57.497 56.100 -0.138 0.000 0.991 82 R CB 0.116 30.326 30.300 -0.150 0.000 0.883 82 R HN 0.205 nan 8.270 nan 0.000 0.457 83 T N -0.851 113.550 114.554 -0.256 0.000 3.033 83 T HA 0.097 4.447 4.350 -0.001 0.000 0.248 83 T C 0.932 175.218 174.700 -0.691 0.000 1.040 83 T CA 0.690 62.444 62.100 -0.577 0.000 1.133 83 T CB 0.152 68.483 68.868 -0.895 0.000 0.895 83 T HN 0.111 nan 8.240 nan 0.000 0.465 84 F N 0.962 120.907 119.950 -0.007 0.000 2.728 84 F HA 0.540 5.067 4.527 -0.000 0.000 0.314 84 F C 1.329 177.118 175.800 -0.017 0.000 1.094 84 F CA -0.170 57.833 58.000 0.005 0.000 1.217 84 F CB 0.762 39.796 39.000 0.056 0.000 1.056 84 F HN 0.307 nan 8.300 nan 0.000 0.577 85 G N 0.126 108.976 108.800 0.085 0.000 2.515 85 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 85 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 85 G C 0.322 175.236 174.900 0.022 0.000 1.274 85 G CA -0.401 44.723 45.100 0.041 0.000 0.874 85 G HN -0.067 nan 8.290 nan 0.000 0.631 86 S N -0.585 115.119 115.700 0.005 0.000 2.406 86 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 86 S C 2.615 177.223 174.600 0.013 0.000 1.020 86 S CA 1.533 59.731 58.200 -0.002 0.000 0.965 86 S CB -0.027 63.171 63.200 -0.003 0.000 0.798 86 S HN 0.857 nan 8.310 nan 0.000 0.488 87 V N 2.029 121.960 119.914 0.028 0.000 2.358 87 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 87 V C 2.443 178.553 176.094 0.027 0.000 1.047 87 V CA 1.803 64.128 62.300 0.042 0.000 1.035 87 V CB -0.536 31.321 31.823 0.057 0.000 0.658 87 V HN 0.330 nan 8.190 nan 0.000 0.452 88 K N 0.497 120.897 120.400 0.001 0.000 2.032 88 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 88 K C 1.926 178.405 176.600 -0.201 0.000 1.048 88 K CA 1.845 58.072 56.287 -0.099 0.000 0.927 88 K CB -0.762 31.689 32.500 -0.081 0.000 0.712 88 K HN 0.312 nan 8.250 nan 0.000 0.441 89 L N 0.559 121.712 121.223 -0.116 0.000 2.017 89 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 89 L C 2.132 179.012 176.870 0.016 0.000 1.073 89 L CA 1.573 56.357 54.840 -0.093 0.000 0.745 89 L CB -0.627 41.395 42.059 -0.061 0.000 0.894 89 L HN 0.361 nan 8.230 nan 0.000 0.432 90 L N -1.325 119.928 121.223 0.050 0.000 2.012 90 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 90 L C 2.553 179.529 176.870 0.177 0.000 1.073 90 L CA 2.026 56.947 54.840 0.134 0.000 0.748 90 L CB -0.161 41.960 42.059 0.103 0.000 0.891 90 L HN 0.389 nan 8.230 nan 0.000 0.431 91 M N -1.138 118.520 119.600 0.097 0.000 2.065 91 M HA -0.285 4.194 4.480 -0.001 0.000 0.259 91 M C 2.217 178.563 176.300 0.076 0.000 1.069 91 M CA 1.612 56.997 55.300 0.142 0.000 1.110 91 M CB -0.470 32.250 32.600 0.200 0.000 1.328 91 M HN 0.250 nan 8.290 nan 0.000 0.405 92 L N -0.252 120.806 121.223 -0.274 0.000 2.081 92 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 92 L C 2.335 179.219 176.870 0.023 0.000 1.080 92 L CA 1.942 56.545 54.840 -0.394 0.000 0.754 92 L CB -0.976 40.716 42.059 -0.612 0.000 0.893 92 L HN 0.312 nan 8.230 nan 0.000 0.433 93 Y N -0.989 119.318 120.300 0.013 0.000 2.114 93 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 93 Y C 2.302 178.267 175.900 0.108 0.000 1.143 93 Y CA 2.190 60.344 58.100 0.090 0.000 1.135 93 Y CB -0.647 37.879 38.460 0.110 0.000 0.980 93 Y HN -0.018 nan 8.280 nan 0.000 0.499 94 V N -0.602 119.296 119.914 -0.027 0.000 2.287 94 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 94 V C 2.369 178.448 176.094 -0.026 0.000 1.053 94 V CA 1.884 64.132 62.300 -0.088 0.000 1.027 94 V CB -0.914 30.973 31.823 0.107 0.000 0.646 94 V HN 0.385 nan 8.190 nan 0.000 0.447 95 V N 0.011 119.992 119.914 0.113 0.000 2.323 95 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 95 V C 2.681 178.866 176.094 0.152 0.000 1.041 95 V CA 1.844 64.250 62.300 0.177 0.000 1.025 95 V CB -1.018 31.033 31.823 0.380 0.000 0.656 95 V HN 0.545 nan 8.190 nan 0.000 0.451 96 A N -0.242 122.669 122.820 0.153 0.000 1.877 96 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 96 A C 2.490 180.129 177.584 0.092 0.000 1.186 96 A CA 2.328 54.446 52.037 0.135 0.000 0.620 96 A CB -0.791 18.294 19.000 0.142 0.000 0.822 96 A HN 0.505 nan 8.150 nan 0.000 0.443 97 S N -0.081 115.601 115.700 -0.030 0.000 2.359 97 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 97 S C 2.305 177.047 174.600 0.237 0.000 1.035 97 S CA 1.430 59.615 58.200 -0.024 0.000 1.018 97 S CB -0.526 62.433 63.200 -0.401 0.000 0.876 97 S HN 0.822 nan 8.310 nan 0.000 0.448 98 A N 1.129 124.062 122.820 0.187 0.000 1.898 98 A HA 0.027 4.347 4.320 -0.001 0.000 0.216 98 A C 2.109 179.865 177.584 0.288 0.000 1.181 98 A CA 1.082 53.298 52.037 0.298 0.000 0.620 98 A CB -0.629 18.464 19.000 0.155 0.000 0.819 98 A HN 0.471 nan 8.150 nan 0.000 0.442 99 I N 0.268 120.938 120.570 0.167 0.000 2.202 99 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 99 I C 2.890 179.088 176.117 0.135 0.000 1.091 99 I CA 1.812 63.184 61.300 0.120 0.000 1.368 99 I CB -0.559 37.478 38.000 0.062 0.000 1.058 99 I HN 0.545 nan 8.210 nan 0.000 0.410 100 T N -1.304 113.318 114.554 0.113 0.000 2.788 100 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 100 T C 2.001 176.636 174.700 -0.108 0.000 1.044 100 T CA 1.165 63.274 62.100 0.016 0.000 1.139 100 T CB -1.140 67.756 68.868 0.046 0.000 0.867 100 T HN 0.415 nan 8.240 nan 0.000 0.454 101 G N -0.172 108.650 108.800 0.035 0.000 2.418 101 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 101 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 101 G C 1.343 175.964 174.900 -0.464 0.000 1.158 101 G CA 0.736 45.702 45.100 -0.223 0.000 0.771 101 G HN 0.578 nan 8.290 nan 0.000 0.545 102 Y N 1.105 121.308 120.300 -0.161 0.000 2.128 102 Y HA -0.179 4.371 4.550 -0.001 0.000 0.284 102 Y C 2.844 178.640 175.900 -0.173 0.000 1.154 102 Y CA 1.944 59.991 58.100 -0.088 0.000 1.149 102 Y CB -0.284 38.224 38.460 0.080 0.000 0.976 102 Y HN 0.044 nan 8.280 nan 0.000 0.505 103 V N 0.232 120.132 119.914 -0.023 0.000 2.307 103 V HA -0.293 3.826 4.120 -0.001 0.000 0.245 103 V C 2.313 178.251 176.094 -0.259 0.000 1.045 103 V CA 2.120 64.362 62.300 -0.096 0.000 1.024 103 V CB -0.802 30.995 31.823 -0.044 0.000 0.651 103 V HN 0.385 nan 8.190 nan 0.000 0.449 104 Q N 0.966 120.481 119.800 -0.476 0.000 2.084 104 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 104 Q C 1.956 177.620 176.000 -0.560 0.000 0.978 104 Q CA 2.404 57.797 55.803 -0.683 0.000 0.844 104 Q CB -0.606 27.341 28.738 -1.319 0.000 0.898 104 Q HN 0.696 nan 8.270 nan 0.000 0.426 105 N N -1.113 117.264 118.700 -0.539 0.000 2.104 105 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 105 N C 1.509 176.900 175.510 -0.198 0.000 1.024 105 N CA 1.544 54.429 53.050 -0.276 0.000 0.853 105 N CB -0.466 37.759 38.487 -0.436 0.000 1.008 105 N HN 0.453 nan 8.380 nan 0.000 0.424 106 Y N 0.436 120.525 120.300 -0.352 0.000 2.224 106 Y HA -0.134 4.410 4.550 -0.011 0.000 0.289 106 Y C 2.208 177.991 175.900 -0.195 0.000 1.146 106 Y CA 1.873 59.807 58.100 -0.276 0.000 1.182 106 Y CB -0.420 37.851 38.460 -0.315 0.000 0.983 106 Y HN 0.086 nan 8.280 nan 0.000 0.524 107 V N -3.536 116.238 119.914 -0.233 0.000 2.725 107 V HA 0.063 4.182 4.120 -0.001 0.000 0.247 107 V C 1.332 177.285 176.094 -0.235 0.000 1.058 107 V CA 1.981 64.121 62.300 -0.268 0.000 1.080 107 V CB -0.058 31.672 31.823 -0.155 0.000 0.713 107 V HN 0.289 nan 8.190 nan 0.000 0.465 108 S N -0.457 115.119 115.700 -0.207 0.000 2.728 108 S HA 0.627 5.096 4.470 -0.001 0.000 0.257 108 S C 0.754 175.295 174.600 -0.098 0.000 1.060 108 S CA 0.433 58.543 58.200 -0.149 0.000 1.126 108 S CB 0.758 63.872 63.200 -0.143 0.000 1.099 108 S HN 1.549 nan 8.310 nan 0.000 0.617 109 G N 2.929 111.674 108.800 -0.092 0.000 2.712 109 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.683 109 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.683 109 G C -2.869 172.065 174.900 0.057 0.000 1.320 109 G CA -0.500 44.576 45.100 -0.040 0.000 0.847 109 G HN 0.005 nan 8.290 nan 0.000 0.553 110 P HA 0.308 nan 4.420 nan 0.000 0.253 110 P C 0.605 177.627 177.300 -0.464 0.000 1.281 110 P CA 1.184 64.173 63.100 -0.186 0.000 0.792 110 P CB 0.096 31.717 31.700 -0.131 0.000 1.193 111 A N 1.032 123.728 122.820 -0.206 0.000 3.078 111 A HA 0.530 4.850 4.320 -0.001 0.000 0.279 111 A C -0.365 177.144 177.584 -0.124 0.000 1.594 111 A CA -0.544 51.354 52.037 -0.231 0.000 1.301 111 A CB -1.427 17.519 19.000 -0.090 0.000 1.162 111 A HN 0.256 nan 8.150 nan 0.000 0.585 112 F N -2.040 117.645 119.950 -0.442 0.000 2.665 112 F HA 0.852 5.378 4.527 -0.002 0.000 0.308 112 F C -1.437 174.060 175.800 -0.504 0.000 1.112 112 F CA -1.998 55.805 58.000 -0.328 0.000 0.972 112 F CB 0.981 39.833 39.000 -0.248 0.000 1.295 112 F HN 0.065 nan 8.300 nan 0.000 0.440 113 F N 0.549 120.665 119.950 0.277 0.000 2.631 113 F HA 0.843 5.370 4.527 0.001 0.000 0.308 113 F C 0.355 176.312 175.800 0.262 0.000 1.097 113 F CA -0.526 57.616 58.000 0.237 0.000 0.952 113 F CB 2.652 41.741 39.000 0.149 0.000 1.307 113 F HN 1.066 nan 8.300 nan 0.000 0.450 114 G N 0.773 109.750 108.800 0.294 0.000 2.406 114 G HA2 0.071 4.030 3.960 -0.001 0.000 0.680 114 G HA3 0.071 4.030 3.960 -0.001 0.000 0.680 114 G C -1.341 173.625 174.900 0.109 0.000 1.338 114 G CA -0.966 44.091 45.100 -0.072 0.000 0.941 114 G HN 0.764 nan 8.290 nan 0.000 0.633 115 L N 1.223 122.525 121.223 0.131 0.000 2.592 115 L HA 0.277 4.616 4.340 -0.001 0.000 0.227 115 L C 2.696 179.724 176.870 0.263 0.000 1.127 115 L CA 1.896 56.859 54.840 0.206 0.000 0.884 115 L CB -0.096 42.065 42.059 0.170 0.000 1.065 115 L HN 1.029 nan 8.230 nan 0.000 0.457 116 S N -1.911 113.999 115.700 0.350 0.000 2.399 116 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 116 S C 2.045 176.947 174.600 0.503 0.000 1.022 116 S CA 0.896 59.350 58.200 0.424 0.000 0.983 116 S CB -1.074 62.473 63.200 0.579 0.000 0.803 116 S HN 0.427 nan 8.310 nan 0.000 0.480 117 G N 1.234 110.272 108.800 0.396 0.000 2.408 117 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.217 117 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.217 117 G C 1.387 176.452 174.900 0.276 0.000 1.150 117 G CA 0.907 46.189 45.100 0.303 0.000 0.776 117 G HN 0.496 nan 8.290 nan 0.000 0.542 118 V N 0.480 120.545 119.914 0.252 0.000 2.453 118 V HA -0.116 4.003 4.120 -0.001 0.000 0.247 118 V C 2.969 179.235 176.094 0.287 0.000 1.048 118 V CA 1.107 63.555 62.300 0.246 0.000 1.049 118 V CB -0.090 31.877 31.823 0.239 0.000 0.672 118 V HN 0.235 nan 8.190 nan 0.000 0.457 119 V N -0.768 119.311 119.914 0.274 0.000 2.287 119 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 119 V C 2.217 178.322 176.094 0.019 0.000 1.053 119 V CA 2.265 64.681 62.300 0.194 0.000 1.027 119 V CB -0.824 31.050 31.823 0.086 0.000 0.646 119 V HN 0.516 nan 8.190 nan 0.000 0.447 120 Y N 0.498 120.844 120.300 0.077 0.000 2.224 120 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 120 Y C 2.512 178.452 175.900 0.067 0.000 1.146 120 Y CA 1.488 59.600 58.100 0.020 0.000 1.182 120 Y CB -0.766 37.683 38.460 -0.019 0.000 0.983 120 Y HN 0.195 nan 8.280 nan 0.000 0.524 121 A N -0.484 122.480 122.820 0.240 0.000 1.877 121 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 121 A C 2.412 180.107 177.584 0.186 0.000 1.186 121 A CA 1.969 54.131 52.037 0.208 0.000 0.620 121 A CB -1.233 17.886 19.000 0.197 0.000 0.822 121 A HN 0.239 nan 8.150 nan 0.000 0.443 122 V N 0.276 120.291 119.914 0.168 0.000 2.295 122 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 122 V C 2.590 178.758 176.094 0.123 0.000 1.049 122 V CA 2.032 64.420 62.300 0.146 0.000 1.024 122 V CB -0.719 31.216 31.823 0.186 0.000 0.648 122 V HN 0.575 nan 8.190 nan 0.000 0.447 123 L N 0.100 121.339 121.223 0.027 0.000 2.046 123 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 123 L C 2.651 179.553 176.870 0.053 0.000 1.077 123 L CA 1.721 56.507 54.840 -0.090 0.000 0.747 123 L CB -1.255 40.658 42.059 -0.242 0.000 0.896 123 L HN 0.479 nan 8.230 nan 0.000 0.432 124 G N -0.999 107.872 108.800 0.118 0.000 2.418 124 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.217 124 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.217 124 G C 1.492 176.540 174.900 0.247 0.000 1.158 124 G CA 0.671 45.877 45.100 0.176 0.000 0.771 124 G HN 0.303 nan 8.290 nan 0.000 0.545 125 Y N 1.039 121.405 120.300 0.109 0.000 2.114 125 Y HA -0.139 4.410 4.550 -0.002 0.000 0.284 125 Y C 2.941 178.891 175.900 0.084 0.000 1.143 125 Y CA 1.766 59.911 58.100 0.076 0.000 1.135 125 Y CB -0.273 38.172 38.460 -0.026 0.000 0.980 125 Y HN 0.037 nan 8.280 nan 0.000 0.499 126 V N 0.139 120.186 119.914 0.223 0.000 2.343 126 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 126 V C 2.138 178.215 176.094 -0.029 0.000 1.051 126 V CA 2.012 64.318 62.300 0.011 0.000 1.036 126 V CB -1.098 30.676 31.823 -0.081 0.000 0.654 126 V HN 0.537 nan 8.190 nan 0.000 0.451 127 F N 0.490 120.405 119.950 -0.059 0.000 2.046 127 F HA -0.242 4.285 4.527 -0.001 0.000 0.297 127 F C 2.181 177.990 175.800 0.014 0.000 1.123 127 F CA 2.309 60.296 58.000 -0.023 0.000 1.199 127 F CB -0.237 38.763 39.000 0.000 0.000 0.972 127 F HN 0.086 nan 8.300 nan 0.000 0.474 128 I N -0.161 120.465 120.570 0.095 0.000 2.439 128 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 128 I C 2.442 178.521 176.117 -0.063 0.000 1.139 128 I CA 0.796 62.091 61.300 -0.008 0.000 1.438 128 I CB -0.353 37.753 38.000 0.177 0.000 1.085 128 I HN 0.123 nan 8.210 nan 0.000 0.427 129 R N 0.715 121.177 120.500 -0.063 0.000 2.073 129 R HA -0.221 4.118 4.340 -0.001 0.000 0.234 129 R C 1.889 178.290 176.300 0.168 0.000 1.134 129 R CA 2.055 58.177 56.100 0.037 0.000 0.952 129 R CB -0.960 29.428 30.300 0.147 0.000 0.850 129 R HN 0.458 nan 8.270 nan 0.000 0.433 130 D N 0.631 121.131 120.400 0.167 0.000 2.104 130 D HA -0.202 4.438 4.640 -0.001 0.000 0.194 130 D C 1.798 178.120 176.300 0.036 0.000 0.994 130 D CA 1.725 55.835 54.000 0.183 0.000 0.830 130 D CB -0.011 40.810 40.800 0.035 0.000 0.959 130 D HN -0.014 nan 8.370 nan 0.000 0.452 131 K N -0.037 120.270 120.400 -0.156 0.000 2.103 131 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 131 K C 1.786 178.385 176.600 -0.001 0.000 1.048 131 K CA 1.244 57.423 56.287 -0.181 0.000 0.930 131 K CB -0.433 31.828 32.500 -0.397 0.000 0.716 131 K HN 0.295 nan 8.250 nan 0.000 0.444 132 L N -0.013 121.220 121.223 0.016 0.000 2.040 132 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 132 L C 1.241 178.127 176.870 0.027 0.000 1.186 132 L CA 0.890 55.751 54.840 0.035 0.000 1.017 132 L CB -0.577 41.466 42.059 -0.027 0.000 1.011 132 L HN 0.136 nan 8.230 nan 0.000 0.561 133 N N 0.198 118.884 118.700 -0.024 0.000 2.585 133 N HA -0.067 4.672 4.740 -0.001 0.000 0.213 133 N C -0.588 174.844 175.510 -0.129 0.000 1.385 133 N CA -0.204 52.801 53.050 -0.075 0.000 0.871 133 N CB -0.622 37.867 38.487 0.003 0.000 1.154 133 N HN 0.405 nan 8.380 nan 0.000 0.474 134 H N -0.505 118.525 119.070 -0.067 0.000 3.212 134 H HA -0.123 4.432 4.556 -0.001 0.000 0.217 134 H C 0.257 175.305 175.328 -0.466 0.000 0.748 134 H CA 0.843 56.788 56.048 -0.173 0.000 1.387 134 H CB -0.168 29.469 29.762 -0.208 0.000 1.482 134 H HN 0.313 nan 8.280 nan 0.000 0.480 135 H N 2.251 121.338 119.070 0.028 0.000 1.828 135 H HA -0.093 4.462 4.556 -0.001 0.000 0.120 135 H C 1.696 176.950 175.328 -0.123 0.000 1.214 135 H CA 0.537 56.560 56.048 -0.042 0.000 0.860 135 H CB -0.476 29.221 29.762 -0.108 0.000 0.458 135 H HN 0.424 nan 8.280 nan 0.000 0.226 136 L N 0.638 121.786 121.223 -0.125 0.000 2.661 136 L HA 0.129 4.468 4.340 -0.001 0.000 0.236 136 L C 0.041 176.424 176.870 -0.813 0.000 1.176 136 L CA 1.337 55.868 54.840 -0.515 0.000 0.836 136 L CB -1.550 40.077 42.059 -0.720 0.000 0.960 136 L HN -0.009 nan 8.230 nan 0.000 0.455 137 F N -1.298 118.666 119.950 0.023 0.000 2.613 137 F HA 0.517 5.043 4.527 -0.001 0.000 0.314 137 F C 0.120 175.929 175.800 0.016 0.000 1.075 137 F CA -1.060 56.950 58.000 0.016 0.000 0.945 137 F CB 1.580 40.612 39.000 0.054 0.000 1.310 137 F HN -0.278 nan 8.300 nan 0.000 0.467 138 D N 3.095 123.624 120.400 0.214 0.000 2.938 138 D HA 0.466 5.106 4.640 -0.001 0.000 0.369 138 D C -0.803 175.548 176.300 0.086 0.000 1.301 138 D CA 0.155 54.221 54.000 0.109 0.000 0.805 138 D CB 0.721 41.558 40.800 0.061 0.000 1.161 138 D HN 0.411 nan 8.370 nan 0.000 0.474 139 L N -0.665 120.620 121.223 0.103 0.000 0.591 139 L HA -0.185 4.154 4.340 -0.001 0.000 0.356 139 L C -1.537 175.385 176.870 0.086 0.000 1.004 139 L CA -0.747 54.139 54.840 0.075 0.000 1.223 139 L CB -0.403 41.679 42.059 0.038 0.000 0.054 139 L HN 0.076 nan 8.230 nan 0.000 0.096 140 P HA -0.055 nan 4.420 nan 0.000 0.202 140 P C 0.584 177.970 177.300 0.144 0.000 1.189 140 P CA 1.655 64.873 63.100 0.197 0.000 0.921 140 P CB 0.207 32.125 31.700 0.363 0.000 0.756 141 E N -4.891 115.409 120.200 0.166 0.000 2.330 141 E HA 0.220 4.570 4.350 -0.001 0.000 0.204 141 E C 0.997 177.485 176.600 -0.187 0.000 1.024 141 E CA 0.634 57.084 56.400 0.084 0.000 1.545 141 E CB 0.673 30.561 29.700 0.313 0.000 3.224 141 E HN 0.322 nan 8.360 nan 0.000 1.075 142 G N 0.572 109.238 108.800 -0.224 0.000 2.480 142 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.193 142 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.193 142 G C 0.621 175.212 174.900 -0.514 0.000 1.004 142 G CA 0.061 44.885 45.100 -0.459 0.000 0.696 142 G HN 0.159 nan 8.290 nan 0.000 0.478 143 F N -0.137 119.809 119.950 -0.007 0.000 2.553 143 F HA 0.444 4.970 4.527 -0.001 0.000 0.282 143 F C 2.028 177.778 175.800 -0.083 0.000 1.089 143 F CA -0.005 57.924 58.000 -0.119 0.000 1.411 143 F CB -0.208 38.603 39.000 -0.314 0.000 1.125 143 F HN 0.060 nan 8.300 nan 0.000 0.610 144 F N 0.483 120.595 119.950 0.270 0.000 2.699 144 F HA -0.051 4.475 4.527 -0.002 0.000 0.298 144 F C 1.984 177.968 175.800 0.307 0.000 1.154 144 F CA 0.871 59.042 58.000 0.286 0.000 1.457 144 F CB -0.714 38.394 39.000 0.179 0.000 1.106 144 F HN -0.099 nan 8.300 nan 0.000 0.585 145 T N -0.745 114.005 114.554 0.326 0.000 3.010 145 T HA -0.017 4.332 4.350 -0.001 0.000 0.252 145 T C 2.144 176.956 174.700 0.187 0.000 1.047 145 T CA 0.588 62.827 62.100 0.233 0.000 1.140 145 T CB 0.063 69.021 68.868 0.150 0.000 0.885 145 T HN 0.033 nan 8.240 nan 0.000 0.464 146 M N 1.366 121.064 119.600 0.163 0.000 2.081 146 M HA 0.166 4.645 4.480 -0.001 0.000 0.261 146 M C 1.652 178.037 176.300 0.142 0.000 1.075 146 M CA 1.203 56.581 55.300 0.129 0.000 1.133 146 M CB -1.293 31.376 32.600 0.115 0.000 1.330 146 M HN 0.188 nan 8.290 nan 0.000 0.414 147 L N 0.899 122.248 121.223 0.210 0.000 3.327 147 L HA -0.138 4.201 4.340 -0.001 0.000 0.271 147 L C 1.357 178.288 176.870 0.100 0.000 1.182 147 L CA 0.060 55.014 54.840 0.191 0.000 0.964 147 L CB -0.884 41.392 42.059 0.363 0.000 1.300 147 L HN 0.324 nan 8.230 nan 0.000 0.416 148 L N -2.770 118.507 121.223 0.089 0.000 2.766 148 L HA 0.072 4.411 4.340 -0.001 0.000 0.241 148 L C 1.867 178.745 176.870 0.014 0.000 1.080 148 L CA -0.024 54.837 54.840 0.035 0.000 0.909 148 L CB 0.359 42.441 42.059 0.038 0.000 1.277 148 L HN 0.018 nan 8.230 nan 0.000 0.510 149 V N -0.126 119.800 119.914 0.021 0.000 2.575 149 V HA 0.081 4.200 4.120 -0.001 0.000 0.242 149 V C 2.135 178.213 176.094 -0.026 0.000 1.045 149 V CA 1.617 63.916 62.300 -0.003 0.000 1.065 149 V CB -0.337 31.495 31.823 0.015 0.000 0.717 149 V HN 0.442 nan 8.190 nan 0.000 0.467 150 G N -1.011 107.785 108.800 -0.007 0.000 3.124 150 G HA2 0.036 3.996 3.960 -0.001 0.000 0.212 150 G HA3 0.036 3.996 3.960 -0.001 0.000 0.212 150 G C 1.139 176.009 174.900 -0.050 0.000 1.181 150 G CA 0.130 45.216 45.100 -0.024 0.000 0.803 150 G HN 0.485 nan 8.290 nan 0.000 0.529 151 I N -0.531 120.004 120.570 -0.059 0.000 4.181 151 I HA 0.272 4.442 4.170 -0.001 0.000 0.331 151 I C 2.421 178.400 176.117 -0.231 0.000 1.312 151 I CA 0.238 61.501 61.300 -0.063 0.000 1.146 151 I CB 0.481 38.493 38.000 0.021 0.000 1.074 151 I HN 0.145 nan 8.210 nan 0.000 0.402 152 A N 0.602 123.242 122.820 -0.300 0.000 2.168 152 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 152 A C 1.912 178.946 177.584 -0.918 0.000 1.152 152 A CA 0.901 52.547 52.037 -0.652 0.000 0.716 152 A CB -0.406 18.450 19.000 -0.240 0.000 0.794 152 A HN 0.488 nan 8.150 nan 0.000 0.465 153 L N -1.450 119.461 121.223 -0.520 0.000 2.529 153 L HA 0.117 4.456 4.340 -0.001 0.000 0.223 153 L C 2.288 178.962 176.870 -0.328 0.000 1.113 153 L CA 0.481 55.101 54.840 -0.366 0.000 0.861 153 L CB -0.171 41.778 42.059 -0.183 0.000 1.012 153 L HN 0.424 nan 8.230 nan 0.000 0.461 154 G N 0.225 108.808 108.800 -0.361 0.000 2.776 154 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.209 154 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.209 154 G C 0.972 175.907 174.900 0.059 0.000 1.145 154 G CA 0.555 45.599 45.100 -0.094 0.000 0.791 154 G HN 0.545 nan 8.290 nan 0.000 0.530 155 F N -2.948 117.018 119.950 0.026 0.000 2.764 155 F HA 0.418 4.944 4.527 -0.002 0.000 0.342 155 F C 1.809 177.606 175.800 -0.005 0.000 0.873 155 F CA -0.591 57.430 58.000 0.034 0.000 1.086 155 F CB -0.020 39.024 39.000 0.074 0.000 0.937 155 F HN 0.011 nan 8.300 nan 0.000 0.623 156 I N 1.509 121.996 120.570 -0.138 0.000 2.193 156 I HA -0.087 4.083 4.170 -0.001 0.000 0.240 156 I C 0.825 176.916 176.117 -0.043 0.000 1.084 156 I CA 1.594 62.868 61.300 -0.044 0.000 1.365 156 I CB -0.352 37.568 38.000 -0.134 0.000 1.064 156 I HN 0.306 nan 8.210 nan 0.000 0.410 157 S N 0.699 116.346 115.700 -0.088 0.000 2.080 157 S HA 0.398 4.867 4.470 -0.001 0.000 0.162 157 S C -2.458 172.119 174.600 -0.038 0.000 1.618 157 S CA -1.594 56.576 58.200 -0.051 0.000 1.200 157 S CB 0.114 63.280 63.200 -0.057 0.000 1.135 157 S HN -0.091 nan 8.310 nan 0.000 0.455 158 P HA -0.099 nan 4.420 nan 0.000 0.251 158 P C 0.059 177.371 177.300 0.019 0.000 1.116 158 P CA 0.671 63.785 63.100 0.023 0.000 0.776 158 P CB 0.033 31.743 31.700 0.018 0.000 0.701 159 L N 1.565 122.816 121.223 0.047 0.000 2.701 159 L HA 0.214 4.553 4.340 -0.001 0.000 0.238 159 L C 1.234 178.188 176.870 0.141 0.000 1.106 159 L CA 0.277 55.154 54.840 0.061 0.000 0.898 159 L CB -0.007 42.075 42.059 0.040 0.000 1.188 159 L HN 0.317 nan 8.230 nan 0.000 0.508 160 F N -0.255 119.682 119.950 -0.022 0.000 1.943 160 F HA 0.635 5.161 4.527 -0.002 0.000 0.219 160 F C -0.040 175.757 175.800 -0.005 0.000 1.259 160 F CA 0.563 58.545 58.000 -0.031 0.000 1.284 160 F CB 0.889 39.852 39.000 -0.062 0.000 1.919 160 F HN -0.221 nan 8.300 nan 0.000 0.171 161 G N 1.507 110.414 108.800 0.180 0.000 2.594 161 G HA2 0.133 4.092 3.960 -0.001 0.000 0.422 161 G HA3 0.133 4.092 3.960 -0.001 0.000 0.422 161 G C -1.513 173.471 174.900 0.140 0.000 1.190 161 G CA -0.374 44.755 45.100 0.049 0.000 1.234 161 G HN 0.548 nan 8.290 nan 0.000 0.584 162 V N 3.998 124.129 119.914 0.361 0.000 2.008 162 V HA 0.169 4.289 4.120 -0.001 0.000 0.262 162 V C 1.249 177.413 176.094 0.116 0.000 1.580 162 V CA -0.042 62.480 62.300 0.371 0.000 1.515 162 V CB -0.091 32.107 31.823 0.625 0.000 1.474 162 V HN 0.834 nan 8.190 nan 0.000 0.504 163 E N 3.243 123.390 120.200 -0.088 0.000 0.993 163 E HA -0.276 4.073 4.350 -0.001 0.000 0.180 163 E C 0.291 176.908 176.600 0.029 0.000 0.713 163 E CA 0.914 57.263 56.400 -0.086 0.000 0.414 163 E CB -0.773 28.823 29.700 -0.173 0.000 1.047 163 E HN 0.748 nan 8.360 nan 0.000 0.238 164 M N -1.458 118.145 119.600 0.005 0.000 1.486 164 M HA 0.231 4.710 4.480 -0.001 0.000 0.169 164 M C 0.638 176.831 176.300 -0.178 0.000 1.166 164 M CA 0.579 55.853 55.300 -0.044 0.000 0.714 164 M CB 1.011 33.560 32.600 -0.085 0.000 1.637 164 M HN 0.428 nan 8.290 nan 0.000 0.625 165 G N 1.514 110.162 108.800 -0.253 0.000 2.334 165 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.566 165 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.566 165 G C -0.702 173.914 174.900 -0.474 0.000 1.413 165 G CA -0.176 44.767 45.100 -0.261 0.000 0.993 165 G HN 0.377 nan 8.290 nan 0.000 0.642 166 N N -0.011 118.511 118.700 -0.296 0.000 2.494 166 N HA 0.066 4.806 4.740 -0.001 0.000 0.182 166 N C 2.132 177.351 175.510 -0.486 0.000 1.076 166 N CA 1.466 54.265 53.050 -0.418 0.000 0.908 166 N CB -0.197 38.257 38.487 -0.055 0.000 0.967 166 N HN 1.028 nan 8.380 nan 0.000 0.449 167 A N 1.173 123.771 122.820 -0.371 0.000 1.933 167 A HA 0.126 4.445 4.320 -0.001 0.000 0.218 167 A C 2.460 179.832 177.584 -0.353 0.000 1.175 167 A CA 1.731 53.583 52.037 -0.308 0.000 0.628 167 A CB -0.788 18.053 19.000 -0.264 0.000 0.814 167 A HN 0.411 nan 8.150 nan 0.000 0.444 168 A N -0.739 121.802 122.820 -0.465 0.000 1.929 168 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 168 A C 1.888 179.295 177.584 -0.296 0.000 1.176 168 A CA 1.557 53.364 52.037 -0.383 0.000 0.628 168 A CB -0.895 17.849 19.000 -0.427 0.000 0.816 168 A HN 0.750 nan 8.150 nan 0.000 0.444 169 H N -0.549 118.249 119.070 -0.454 0.000 2.326 169 H HA 0.013 4.569 4.556 -0.000 0.000 0.301 169 H C 1.965 176.870 175.328 -0.705 0.000 1.081 169 H CA 1.330 56.915 56.048 -0.772 0.000 1.334 169 H CB -0.080 28.833 29.762 -1.415 0.000 1.385 169 H HN 0.406 nan 8.280 nan 0.000 0.504 170 I N 0.652 120.903 120.570 -0.532 0.000 2.202 170 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 170 I C 2.573 178.596 176.117 -0.156 0.000 1.091 170 I CA 1.290 62.389 61.300 -0.336 0.000 1.368 170 I CB -0.322 37.518 38.000 -0.267 0.000 1.058 170 I HN 0.333 nan 8.210 nan 0.000 0.410 171 S N 0.981 116.598 115.700 -0.137 0.000 2.419 171 S HA -0.084 4.385 4.470 -0.001 0.000 0.233 171 S C 2.102 176.705 174.600 0.005 0.000 1.016 171 S CA 0.995 59.162 58.200 -0.055 0.000 0.974 171 S CB -1.097 62.070 63.200 -0.055 0.000 0.786 171 S HN 0.486 nan 8.310 nan 0.000 0.492 172 G N 1.980 110.786 108.800 0.010 0.000 2.404 172 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.215 172 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.215 172 G C 1.333 176.321 174.900 0.146 0.000 1.174 172 G CA 0.885 46.052 45.100 0.112 0.000 0.780 172 G HN 0.451 nan 8.290 nan 0.000 0.537 173 L N 0.911 122.203 121.223 0.116 0.000 2.042 173 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 173 L C 2.716 179.650 176.870 0.106 0.000 1.076 173 L CA 1.395 56.311 54.840 0.126 0.000 0.749 173 L CB -0.407 41.694 42.059 0.069 0.000 0.893 173 L HN 0.276 nan 8.230 nan 0.000 0.432 174 I N -1.903 118.707 120.570 0.067 0.000 2.226 174 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 174 I C 2.340 178.527 176.117 0.116 0.000 1.100 174 I CA 1.140 62.480 61.300 0.066 0.000 1.374 174 I CB -0.374 37.641 38.000 0.025 0.000 1.057 174 I HN 0.079 nan 8.210 nan 0.000 0.413 175 V N 1.134 121.132 119.914 0.140 0.000 2.287 175 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 175 V C 2.591 178.880 176.094 0.325 0.000 1.053 175 V CA 2.327 64.756 62.300 0.216 0.000 1.027 175 V CB -1.410 30.551 31.823 0.229 0.000 0.646 175 V HN 0.584 nan 8.190 nan 0.000 0.447 176 G N -0.488 108.485 108.800 0.290 0.000 2.421 176 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 176 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 176 G C 1.586 176.683 174.900 0.328 0.000 1.171 176 G CA 0.937 46.244 45.100 0.345 0.000 0.775 176 G HN 0.455 nan 8.290 nan 0.000 0.543 177 L N 0.076 121.443 121.223 0.239 0.000 2.017 177 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 177 L C 2.887 179.893 176.870 0.227 0.000 1.073 177 L CA 0.873 55.841 54.840 0.214 0.000 0.745 177 L CB -0.386 41.769 42.059 0.160 0.000 0.894 177 L HN 0.201 nan 8.230 nan 0.000 0.432 178 I N -1.698 118.996 120.570 0.207 0.000 2.252 178 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 178 I C 2.448 178.746 176.117 0.300 0.000 1.102 178 I CA 1.174 62.586 61.300 0.186 0.000 1.385 178 I CB -0.434 37.624 38.000 0.096 0.000 1.064 178 I HN 0.475 nan 8.210 nan 0.000 0.414 179 W N 2.006 123.407 121.300 0.167 0.000 2.355 179 W HA -0.108 4.551 4.660 -0.001 0.000 0.309 179 W C 2.381 179.006 176.519 0.177 0.000 1.206 179 W CA 1.932 59.402 57.345 0.208 0.000 1.284 179 W CB -0.889 28.740 29.460 0.282 0.000 1.145 179 W HN 0.139 nan 8.180 nan 0.000 0.502 180 G N -0.467 108.517 108.800 0.306 0.000 2.422 180 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.218 180 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.218 180 G C 1.489 176.376 174.900 -0.022 0.000 1.146 180 G CA 0.815 45.756 45.100 -0.265 0.000 0.769 180 G HN 0.271 nan 8.290 nan 0.000 0.547 181 F N 1.192 121.149 119.950 0.011 0.000 2.146 181 F HA 0.033 4.560 4.527 0.000 0.000 0.298 181 F C 2.465 178.286 175.800 0.035 0.000 1.096 181 F CA 1.132 59.145 58.000 0.022 0.000 1.275 181 F CB -0.047 38.979 39.000 0.043 0.000 1.008 181 F HN 0.085 nan 8.300 nan 0.000 0.480 182 I N 0.139 120.868 120.570 0.266 0.000 2.179 182 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 182 I C 1.993 178.152 176.117 0.070 0.000 1.088 182 I CA 1.552 62.947 61.300 0.157 0.000 1.357 182 I CB -0.599 37.486 38.000 0.141 0.000 1.051 182 I HN 0.083 nan 8.210 nan 0.000 0.409 183 D N 0.149 120.629 120.400 0.132 0.000 2.117 183 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 183 D C 2.300 178.592 176.300 -0.013 0.000 0.987 183 D CA 1.433 55.491 54.000 0.096 0.000 0.829 183 D CB -0.229 40.654 40.800 0.138 0.000 0.961 183 D HN 0.157 nan 8.370 nan 0.000 0.460 184 S N 0.049 115.691 115.700 -0.096 0.000 2.370 184 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 184 S C 1.811 176.313 174.600 -0.164 0.000 1.033 184 S CA 1.681 59.797 58.200 -0.139 0.000 1.011 184 S CB -0.053 63.017 63.200 -0.216 0.000 0.852 184 S HN 0.203 nan 8.310 nan 0.000 0.457 185 K N 0.490 120.749 120.400 -0.235 0.000 2.002 185 K HA -0.040 4.279 4.320 -0.001 0.000 0.209 185 K C 2.184 178.736 176.600 -0.081 0.000 1.048 185 K CA 1.635 57.806 56.287 -0.195 0.000 0.930 185 K CB -0.412 31.966 32.500 -0.203 0.000 0.714 185 K HN 0.430 nan 8.250 nan 0.000 0.438 186 L N 0.709 121.910 121.223 -0.036 0.000 2.127 186 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 186 L C 2.770 179.641 176.870 0.002 0.000 1.089 186 L CA 1.140 55.979 54.840 -0.000 0.000 0.757 186 L CB -0.472 41.606 42.059 0.032 0.000 0.899 186 L HN 0.242 nan 8.230 nan 0.000 0.434 187 R N 1.152 121.650 120.500 -0.002 0.000 2.070 187 R HA -0.190 4.149 4.340 -0.001 0.000 0.232 187 R C 2.301 178.592 176.300 -0.016 0.000 1.138 187 R CA 1.885 57.988 56.100 0.005 0.000 0.936 187 R CB -0.430 29.878 30.300 0.013 0.000 0.839 187 R HN 0.195 nan 8.270 nan 0.000 0.429 188 K N -0.072 120.306 120.400 -0.037 0.000 2.032 188 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 188 K C 1.621 178.204 176.600 -0.029 0.000 1.048 188 K CA 1.974 58.237 56.287 -0.040 0.000 0.927 188 K CB -0.290 32.174 32.500 -0.060 0.000 0.712 188 K HN 0.182 nan 8.250 nan 0.000 0.441 189 N N 0.539 119.223 118.700 -0.026 0.000 2.137 189 N HA -0.133 4.606 4.740 -0.001 0.000 0.190 189 N C 1.743 177.247 175.510 -0.010 0.000 1.017 189 N CA 1.739 54.779 53.050 -0.016 0.000 0.859 189 N CB -0.370 38.110 38.487 -0.011 0.000 1.002 189 N HN 0.185 nan 8.380 nan 0.000 0.428 190 S N 0.180 115.875 115.700 -0.007 0.000 2.458 190 S HA 0.200 4.669 4.470 -0.001 0.000 0.223 190 S C 1.928 176.522 174.600 -0.010 0.000 1.019 190 S CA 0.053 58.250 58.200 -0.004 0.000 0.937 190 S CB 0.179 63.380 63.200 0.003 0.000 0.788 190 S HN 0.232 nan 8.310 nan 0.000 0.511 191 L N 1.481 122.695 121.223 -0.015 0.000 2.291 191 L HA -0.009 4.330 4.340 -0.001 0.000 0.214 191 L C 2.466 179.324 176.870 -0.020 0.000 1.120 191 L CA 0.806 55.633 54.840 -0.022 0.000 0.799 191 L CB -0.434 41.607 42.059 -0.030 0.000 0.925 191 L HN 0.368 nan 8.230 nan 0.000 0.446 192 E N 0.998 121.187 120.200 -0.017 0.000 2.147 192 E HA -0.225 4.124 4.350 -0.001 0.000 0.199 192 E C 1.304 177.897 176.600 -0.013 0.000 1.005 192 E CA 1.110 57.501 56.400 -0.015 0.000 0.810 192 E CB 0.057 29.750 29.700 -0.011 0.000 0.736 192 E HN 0.470 nan 8.360 nan 0.000 0.460 193 L N 1.382 122.598 121.223 -0.012 0.000 3.073 193 L HA 0.269 4.609 4.340 -0.001 0.000 0.242 193 L C -1.046 175.816 176.870 -0.013 0.000 1.317 193 L CA -0.536 54.298 54.840 -0.011 0.000 1.081 193 L CB 1.139 43.194 42.059 -0.008 0.000 1.456 193 L HN -0.080 nan 8.230 nan 0.000 0.525 194 V N -0.482 119.422 119.914 -0.017 0.000 2.789 194 V HA 0.474 4.594 4.120 -0.001 0.000 0.311 194 V C -1.578 174.503 176.094 -0.023 0.000 1.073 194 V CA -1.227 61.062 62.300 -0.020 0.000 0.921 194 V CB 2.045 33.854 31.823 -0.024 0.000 1.009 194 V HN 0.255 nan 8.190 nan 0.000 0.426 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 195 P CB 0.000 31.687 31.700 -0.021 0.000 0.726