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 1j2t_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.019 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 S N 1.363 117.092 115.700 0.048 0.000 2.553 4 S HA -0.035 4.387 4.470 -0.080 0.000 0.293 4 S C 1.120 175.734 174.600 0.023 0.000 1.296 4 S CA 0.387 58.636 58.200 0.083 0.000 1.046 4 S CB 0.428 63.719 63.200 0.152 0.000 0.810 4 S HN 0.555 nan 8.310 nan 0.000 0.505 5 V N 2.869 122.744 119.914 -0.064 0.000 3.647 5 V HA 0.449 4.522 4.120 -0.080 0.000 0.279 5 V C 0.045 175.970 176.094 -0.282 0.000 1.314 5 V CA -0.040 62.138 62.300 -0.204 0.000 1.125 5 V CB -0.930 30.697 31.823 -0.327 0.000 0.907 5 V HN 0.616 nan 8.190 nan 0.000 0.434 6 F N 0.031 119.998 119.950 0.028 0.000 2.411 6 F HA 0.501 4.979 4.527 -0.082 0.000 0.355 6 F C 1.495 177.322 175.800 0.045 0.000 1.117 6 F CA -0.202 57.817 58.000 0.032 0.000 1.139 6 F CB 1.743 40.755 39.000 0.020 0.000 1.120 6 F HN -0.197 nan 8.300 nan 0.000 0.493 7 V N 3.440 123.483 119.914 0.215 0.000 2.324 7 V HA -0.304 3.768 4.120 -0.080 0.000 0.250 7 V C 2.336 178.494 176.094 0.107 0.000 1.060 7 V CA 2.446 64.840 62.300 0.157 0.000 1.042 7 V CB -1.102 30.788 31.823 0.112 0.000 0.650 7 V HN 1.073 nan 8.190 nan 0.000 0.450 8 G N -0.889 107.985 108.800 0.122 0.000 2.448 8 G HA2 -0.210 3.702 3.960 -0.080 0.000 0.219 8 G HA3 -0.210 3.702 3.960 -0.080 0.000 0.219 8 G C 1.346 176.284 174.900 0.063 0.000 1.127 8 G CA 0.637 45.776 45.100 0.065 0.000 0.766 8 G HN 0.604 nan 8.290 nan 0.000 0.552 9 E N -0.544 119.720 120.200 0.107 0.000 2.479 9 E HA 0.245 4.547 4.350 -0.080 0.000 0.193 9 E C 0.317 176.966 176.600 0.081 0.000 1.049 9 E CA -0.358 56.094 56.400 0.087 0.000 0.870 9 E CB 0.247 30.017 29.700 0.118 0.000 0.944 9 E HN 0.331 nan 8.360 nan 0.000 0.492 10 L N 0.940 122.216 121.223 0.088 0.000 2.352 10 L HA 0.282 4.574 4.340 -0.080 0.000 0.269 10 L C 0.849 177.760 176.870 0.067 0.000 1.034 10 L CA -0.819 54.069 54.840 0.079 0.000 0.806 10 L CB 1.395 43.525 42.059 0.119 0.000 1.244 10 L HN 0.002 nan 8.230 nan 0.000 0.447 11 T N -3.196 111.383 114.554 0.041 0.000 2.849 11 T HA 0.052 4.354 4.350 -0.080 0.000 0.284 11 T C 1.218 175.963 174.700 0.076 0.000 1.004 11 T CA -0.660 61.458 62.100 0.030 0.000 1.021 11 T CB 0.892 69.715 68.868 -0.075 0.000 1.013 11 T HN 0.810 nan 8.240 nan 0.000 0.527 12 W N 1.088 122.397 121.300 0.016 0.000 2.374 12 W HA -0.036 4.608 4.660 -0.027 0.000 0.288 12 W C 1.037 177.598 176.519 0.071 0.000 1.218 12 W CA 0.545 57.906 57.345 0.027 0.000 1.245 12 W CB -0.742 28.708 29.460 -0.017 0.000 1.126 12 W HN 0.491 nan 8.180 nan 0.000 0.545 13 K N 1.380 121.372 120.400 -0.679 0.000 2.057 13 K HA -0.124 4.148 4.320 -0.080 0.000 0.206 13 K C 1.836 178.297 176.600 -0.232 0.000 1.050 13 K CA 1.746 57.635 56.287 -0.664 0.000 0.935 13 K CB -0.591 31.460 32.500 -0.748 0.000 0.715 13 K HN 0.347 nan 8.250 nan 0.000 0.439 14 E N -0.166 119.954 120.200 -0.134 0.000 2.077 14 E HA -0.206 4.096 4.350 -0.080 0.000 0.193 14 E C 1.978 178.591 176.600 0.021 0.000 0.989 14 E CA 1.132 57.504 56.400 -0.047 0.000 0.800 14 E CB -0.258 29.432 29.700 -0.016 0.000 0.746 14 E HN 0.285 nan 8.360 nan 0.000 0.452 15 Y N 1.819 122.101 120.300 -0.030 0.000 2.145 15 Y HA -0.235 4.272 4.550 -0.071 0.000 0.286 15 Y C 2.294 178.197 175.900 0.005 0.000 1.145 15 Y CA 2.009 60.111 58.100 0.004 0.000 1.148 15 Y CB -0.062 38.418 38.460 0.033 0.000 0.981 15 Y HN -0.018 nan 8.280 nan 0.000 0.507 16 E N 0.044 120.295 120.200 0.086 0.000 2.085 16 E HA -0.265 4.037 4.350 -0.080 0.000 0.194 16 E C 2.232 178.780 176.600 -0.086 0.000 0.994 16 E CA 1.236 57.648 56.400 0.019 0.000 0.801 16 E CB -0.343 29.450 29.700 0.154 0.000 0.743 16 E HN 0.581 nan 8.360 nan 0.000 0.453 17 A N 1.257 124.025 122.820 -0.087 0.000 1.902 17 A HA -0.151 4.121 4.320 -0.080 0.000 0.217 17 A C 2.166 179.682 177.584 -0.113 0.000 1.181 17 A CA 1.127 53.110 52.037 -0.090 0.000 0.623 17 A CB -0.365 18.584 19.000 -0.085 0.000 0.818 17 A HN 0.116 nan 8.150 nan 0.000 0.443 18 R N -0.398 120.013 120.500 -0.148 0.000 2.075 18 R HA -0.062 4.230 4.340 -0.080 0.000 0.232 18 R C 2.086 178.261 176.300 -0.208 0.000 1.126 18 R CA 1.423 57.424 56.100 -0.164 0.000 0.963 18 R CB -1.200 29.003 30.300 -0.162 0.000 0.858 18 R HN 0.434 nan 8.270 nan 0.000 0.435 19 V N 1.193 120.923 119.914 -0.306 0.000 2.427 19 V HA -0.155 3.917 4.120 -0.080 0.000 0.248 19 V C 2.454 178.462 176.094 -0.144 0.000 1.051 19 V CA 1.635 63.778 62.300 -0.261 0.000 1.048 19 V CB -0.768 30.863 31.823 -0.319 0.000 0.666 19 V HN 0.287 nan 8.190 nan 0.000 0.456 20 A N 0.108 122.860 122.820 -0.113 0.000 2.070 20 A HA -0.036 4.236 4.320 -0.080 0.000 0.220 20 A C 2.373 179.919 177.584 -0.064 0.000 1.159 20 A CA 1.608 53.605 52.037 -0.066 0.000 0.656 20 A CB -0.563 18.409 19.000 -0.047 0.000 0.800 20 A HN 0.562 nan 8.150 nan 0.000 0.453 21 A N -1.819 120.953 122.820 -0.079 0.000 2.070 21 A HA 0.280 4.553 4.320 -0.080 0.000 0.220 21 A C 2.140 179.686 177.584 -0.064 0.000 1.159 21 A CA 1.813 53.809 52.037 -0.068 0.000 0.656 21 A CB -0.751 18.205 19.000 -0.074 0.000 0.800 21 A HN 1.807 nan 8.150 nan 0.000 0.453 22 G N -0.575 108.180 108.800 -0.075 0.000 2.313 22 G HA2 -0.243 3.670 3.960 -0.080 0.000 0.215 22 G HA3 -0.243 3.670 3.960 -0.080 0.000 0.215 22 G C 0.196 175.045 174.900 -0.085 0.000 1.023 22 G CA 0.681 45.740 45.100 -0.069 0.000 0.626 22 G HN 0.943 nan 8.290 nan 0.000 0.503 23 D N -0.033 120.310 120.400 -0.094 0.000 2.720 23 D HA 0.413 5.006 4.640 -0.080 0.000 0.285 23 D C 0.466 176.677 176.300 -0.148 0.000 1.359 23 D CA -0.054 53.882 54.000 -0.108 0.000 0.818 23 D CB -0.616 40.145 40.800 -0.064 0.000 1.108 23 D HN 0.456 nan 8.370 nan 0.000 0.474 24 C N 1.043 120.241 119.300 -0.170 0.000 2.629 24 C HA 0.442 4.854 4.460 -0.080 0.000 0.410 24 C C 0.298 175.136 174.990 -0.253 0.000 1.339 24 C CA -0.166 58.742 59.018 -0.183 0.000 1.810 24 C CB -0.436 27.193 27.740 -0.185 0.000 2.549 24 C HN 0.250 nan 8.230 nan 0.000 0.589 25 V N 8.487 128.266 119.914 -0.226 0.000 2.394 25 V HA 0.413 4.485 4.120 -0.080 0.000 0.282 25 V C 0.207 176.205 176.094 -0.160 0.000 1.031 25 V CA -0.260 61.869 62.300 -0.285 0.000 0.881 25 V CB 1.320 33.022 31.823 -0.202 0.000 0.982 25 V HN 0.736 nan 8.190 nan 0.000 0.451 26 L N 5.675 126.811 121.223 -0.146 0.000 2.331 26 L HA 0.684 4.976 4.340 -0.080 0.000 0.275 26 L C -0.340 176.527 176.870 -0.004 0.000 1.022 26 L CA -0.488 54.335 54.840 -0.029 0.000 0.812 26 L CB 1.827 43.909 42.059 0.039 0.000 1.257 26 L HN 0.492 nan 8.230 nan 0.000 0.435 27 M N 4.137 123.749 119.600 0.021 0.000 2.395 27 M HA 0.447 4.879 4.480 -0.080 0.000 0.307 27 M C -1.434 174.899 176.300 0.055 0.000 1.091 27 M CA -0.646 54.672 55.300 0.030 0.000 0.919 27 M CB 2.859 35.456 32.600 -0.005 0.000 1.662 27 M HN 0.265 nan 8.290 nan 0.000 0.440 28 L N 5.596 126.860 121.223 0.067 0.000 2.372 28 L HA 0.655 4.947 4.340 -0.080 0.000 0.273 28 L C -2.688 174.227 176.870 0.075 0.000 0.989 28 L CA -1.585 53.303 54.840 0.080 0.000 0.841 28 L CB 1.507 43.618 42.059 0.088 0.000 1.225 28 L HN 0.291 nan 8.230 nan 0.000 0.414 29 P HA 0.255 nan 4.420 nan 0.000 0.276 29 P C -1.200 176.154 177.300 0.089 0.000 1.230 29 P CA -0.138 63.007 63.100 0.076 0.000 0.776 29 P CB 1.217 32.963 31.700 0.076 0.000 0.888 30 V N 3.522 123.500 119.914 0.106 0.000 2.349 30 V HA 0.615 4.687 4.120 -0.080 0.000 0.284 30 V C 0.807 177.002 176.094 0.168 0.000 1.014 30 V CA -0.140 62.236 62.300 0.128 0.000 0.826 30 V CB 1.066 32.971 31.823 0.135 0.000 1.009 30 V HN 0.773 nan 8.190 nan 0.000 0.431 31 G N 2.984 111.865 108.800 0.135 0.000 3.194 31 G HA2 0.969 4.882 3.960 -0.080 0.000 0.160 31 G HA3 0.969 4.882 3.960 -0.080 0.000 0.160 31 G C -0.468 174.476 174.900 0.073 0.000 1.267 31 G CA -0.141 45.046 45.100 0.145 0.000 0.962 31 G HN 1.266 nan 8.290 nan 0.000 0.612 32 A N -1.920 120.875 122.820 -0.041 0.000 2.567 32 A HA 0.544 4.816 4.320 -0.080 0.000 0.291 32 A C -2.183 175.305 177.584 -0.161 0.000 1.048 32 A CA -0.479 51.442 52.037 -0.193 0.000 0.661 32 A CB 1.185 19.816 19.000 -0.616 0.000 1.288 32 A HN 1.435 nan 8.150 nan 0.000 0.424 33 L N 1.099 122.219 121.223 -0.172 0.000 2.294 33 L HA 0.816 5.108 4.340 -0.080 0.000 0.283 33 L C -0.192 176.668 176.870 -0.016 0.000 1.015 33 L CA 0.314 55.088 54.840 -0.109 0.000 0.831 33 L CB 0.802 42.768 42.059 -0.155 0.000 1.217 33 L HN 0.801 nan 8.230 nan 0.000 0.420 34 E N 2.708 122.950 120.200 0.070 0.000 2.352 34 E HA 0.313 4.615 4.350 -0.080 0.000 0.280 34 E C -1.380 175.321 176.600 0.168 0.000 0.930 34 E CA -0.839 55.618 56.400 0.095 0.000 0.765 34 E CB 1.433 31.191 29.700 0.097 0.000 1.219 34 E HN 0.659 nan 8.360 nan 0.000 0.434 35 Q N 2.178 122.002 119.800 0.040 0.000 2.304 35 Q HA 0.047 4.339 4.340 -0.080 0.000 0.301 35 Q C -0.987 174.978 176.000 -0.057 0.000 1.063 35 Q CA 0.970 56.766 55.803 -0.012 0.000 0.947 35 Q CB 0.309 28.940 28.738 -0.177 0.000 1.201 35 Q HN 0.534 nan 8.270 nan 0.000 0.389 36 H N 1.965 120.990 119.070 -0.074 0.000 2.716 36 H HA 0.476 4.985 4.556 -0.079 0.000 0.230 36 H C 0.245 175.461 175.328 -0.188 0.000 1.401 36 H CA 0.391 56.323 56.048 -0.193 0.000 1.168 36 H CB 0.643 30.286 29.762 -0.198 0.000 1.935 36 H HN 1.126 nan 8.280 nan 0.000 0.538 37 G N -0.368 108.421 108.800 -0.017 0.000 2.693 37 G HA2 -0.300 3.612 3.960 -0.080 0.000 0.226 37 G HA3 -0.300 3.612 3.960 -0.080 0.000 0.226 37 G C 0.459 175.515 174.900 0.259 0.000 1.354 37 G CA 0.010 45.195 45.100 0.140 0.000 0.873 37 G HN 0.656 nan 8.290 nan 0.000 0.562 38 H N 0.339 119.515 119.070 0.177 0.000 2.535 38 H HA -0.010 4.498 4.556 -0.080 0.000 0.273 38 H C 2.000 177.412 175.328 0.140 0.000 0.983 38 H CA 1.043 57.175 56.048 0.140 0.000 1.238 38 H CB 0.188 30.037 29.762 0.145 0.000 1.412 38 H HN 0.656 nan 8.280 nan 0.000 0.562 39 H N -1.172 117.991 119.070 0.155 0.000 2.652 39 H HA 0.287 4.796 4.556 -0.080 0.000 0.274 39 H C 0.320 175.688 175.328 0.065 0.000 1.021 39 H CA -0.150 55.953 56.048 0.092 0.000 1.187 39 H CB 0.424 30.226 29.762 0.067 0.000 1.505 39 H HN 0.197 nan 8.280 nan 0.000 0.530 40 M N 1.379 120.749 119.600 -0.384 0.000 2.575 40 M HA 0.392 4.824 4.480 -0.080 0.000 0.284 40 M C -0.419 175.794 176.300 -0.145 0.000 1.253 40 M CA -0.791 54.329 55.300 -0.299 0.000 0.861 40 M CB 2.671 34.984 32.600 -0.478 0.000 1.733 40 M HN 0.284 nan 8.290 nan 0.000 0.462 41 C N 0.674 119.909 119.300 -0.109 0.000 2.641 41 C HA 0.442 4.854 4.460 -0.080 0.000 0.318 41 C C 1.210 176.161 174.990 -0.064 0.000 1.490 41 C CA -0.529 58.445 59.018 -0.073 0.000 2.260 41 C CB 0.028 27.721 27.740 -0.079 0.000 2.103 41 C HN 1.005 nan 8.230 nan 0.000 0.641 42 M N 1.382 120.963 119.600 -0.032 0.000 2.441 42 M HA 0.073 4.505 4.480 -0.080 0.000 0.244 42 M C 1.527 177.813 176.300 -0.023 0.000 1.122 42 M CA 0.451 55.769 55.300 0.031 0.000 1.041 42 M CB -0.597 32.028 32.600 0.041 0.000 1.438 42 M HN 0.913 nan 8.290 nan 0.000 0.484 43 N N 0.020 118.658 118.700 -0.103 0.000 2.314 43 N HA 0.034 4.726 4.740 -0.080 0.000 0.200 43 N C 1.003 176.425 175.510 -0.147 0.000 1.135 43 N CA -0.205 52.767 53.050 -0.129 0.000 0.835 43 N CB 0.212 38.607 38.487 -0.154 0.000 0.989 43 N HN 0.010 nan 8.380 nan 0.000 0.478 44 V N 1.656 121.434 119.914 -0.228 0.000 2.278 44 V HA -0.289 3.783 4.120 -0.080 0.000 0.251 44 V C 1.499 177.563 176.094 -0.050 0.000 1.062 44 V CA 2.029 64.186 62.300 -0.237 0.000 1.038 44 V CB -0.488 30.972 31.823 -0.606 0.000 0.646 44 V HN 0.374 nan 8.190 nan 0.000 0.447 45 D N -0.727 119.696 120.400 0.038 0.000 2.348 45 D HA -0.059 4.533 4.640 -0.080 0.000 0.216 45 D C 1.866 178.258 176.300 0.154 0.000 0.970 45 D CA 0.699 54.837 54.000 0.231 0.000 0.889 45 D CB 0.069 41.081 40.800 0.354 0.000 0.912 45 D HN 0.376 nan 8.370 nan 0.000 0.524 46 V N 0.176 120.112 119.914 0.037 0.000 2.492 46 V HA -0.049 4.023 4.120 -0.080 0.000 0.241 46 V C 2.517 178.605 176.094 -0.010 0.000 1.041 46 V CA 0.493 62.795 62.300 0.004 0.000 1.057 46 V CB -0.246 31.538 31.823 -0.065 0.000 0.711 46 V HN 0.149 nan 8.190 nan 0.000 0.468 47 L N -0.280 120.908 121.223 -0.058 0.000 2.013 47 L HA -0.223 4.069 4.340 -0.080 0.000 0.212 47 L C 2.446 179.342 176.870 0.042 0.000 1.073 47 L CA 1.738 56.537 54.840 -0.068 0.000 0.753 47 L CB -0.572 41.364 42.059 -0.205 0.000 0.890 47 L HN 0.314 nan 8.230 nan 0.000 0.432 48 L N -0.307 120.935 121.223 0.033 0.000 2.005 48 L HA -0.121 4.171 4.340 -0.080 0.000 0.207 48 L C -0.092 176.622 176.870 -0.260 0.000 1.072 48 L CA 1.250 56.054 54.840 -0.060 0.000 0.744 48 L CB -2.114 39.949 42.059 0.006 0.000 0.895 48 L HN 0.236 nan 8.230 nan 0.000 0.433 49 P HA -0.118 nan 4.420 nan 0.000 0.220 49 P C 1.454 178.702 177.300 -0.087 0.000 1.148 49 P CA 1.426 64.390 63.100 -0.226 0.000 0.803 49 P CB -0.115 31.585 31.700 -0.001 0.000 0.782 50 T N 0.130 114.681 114.554 -0.005 0.000 2.777 50 T HA -0.024 4.278 4.350 -0.080 0.000 0.266 50 T C 2.081 176.839 174.700 0.098 0.000 1.040 50 T CA 1.580 63.729 62.100 0.081 0.000 1.141 50 T CB -0.711 68.222 68.868 0.109 0.000 0.868 50 T HN 0.077 nan 8.240 nan 0.000 0.444 51 A N 0.968 123.830 122.820 0.070 0.000 1.930 51 A HA -0.016 4.256 4.320 -0.080 0.000 0.217 51 A C 2.547 180.114 177.584 -0.027 0.000 1.175 51 A CA 1.173 53.250 52.037 0.067 0.000 0.627 51 A CB -0.886 18.159 19.000 0.076 0.000 0.815 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 V N -0.996 118.855 119.914 -0.106 0.000 2.307 52 V HA -0.292 3.780 4.120 -0.080 0.000 0.245 52 V C 2.632 178.662 176.094 -0.106 0.000 1.045 52 V CA 1.918 64.136 62.300 -0.136 0.000 1.024 52 V CB -1.173 30.510 31.823 -0.233 0.000 0.651 52 V HN 0.695 nan 8.190 nan 0.000 0.449 53 C N -0.177 119.070 119.300 -0.088 0.000 2.413 53 C HA -0.200 4.212 4.460 -0.080 0.000 0.276 53 C C 2.835 177.750 174.990 -0.126 0.000 1.248 53 C CA 1.645 60.611 59.018 -0.087 0.000 1.742 53 C CB -0.909 26.802 27.740 -0.048 0.000 2.017 53 C HN 0.602 nan 8.230 nan 0.000 0.481 54 K N 0.436 120.770 120.400 -0.111 0.000 2.032 54 K HA -0.187 4.085 4.320 -0.080 0.000 0.209 54 K C 2.269 178.790 176.600 -0.132 0.000 1.048 54 K CA 1.572 57.749 56.287 -0.183 0.000 0.927 54 K CB -0.184 32.315 32.500 -0.003 0.000 0.712 54 K HN 0.427 nan 8.250 nan 0.000 0.441 55 R N -0.018 120.433 120.500 -0.082 0.000 2.075 55 R HA -0.079 4.213 4.340 -0.080 0.000 0.232 55 R C 2.314 178.566 176.300 -0.080 0.000 1.126 55 R CA 1.333 57.391 56.100 -0.071 0.000 0.963 55 R CB -0.276 29.988 30.300 -0.061 0.000 0.858 55 R HN 0.047 nan 8.270 nan 0.000 0.435 56 V N 0.873 120.732 119.914 -0.092 0.000 2.343 56 V HA -0.254 3.818 4.120 -0.080 0.000 0.247 56 V C 2.367 178.409 176.094 -0.087 0.000 1.051 56 V CA 2.021 64.267 62.300 -0.090 0.000 1.036 56 V CB -0.694 31.066 31.823 -0.104 0.000 0.654 56 V HN 0.440 nan 8.190 nan 0.000 0.451 57 A N -0.507 122.246 122.820 -0.111 0.000 1.902 57 A HA -0.255 4.018 4.320 -0.080 0.000 0.217 57 A C 2.158 179.680 177.584 -0.103 0.000 1.181 57 A CA 1.900 53.866 52.037 -0.119 0.000 0.623 57 A CB -0.507 18.384 19.000 -0.181 0.000 0.818 57 A HN 0.619 nan 8.150 nan 0.000 0.443 58 E N -0.610 119.528 120.200 -0.104 0.000 2.118 58 E HA -0.194 4.108 4.350 -0.080 0.000 0.195 58 E C 2.332 178.898 176.600 -0.057 0.000 0.992 58 E CA 1.154 57.508 56.400 -0.077 0.000 0.804 58 E CB -0.136 29.525 29.700 -0.065 0.000 0.741 58 E HN 0.500 nan 8.360 nan 0.000 0.458 59 R N 0.269 120.736 120.500 -0.055 0.000 2.093 59 R HA -0.016 4.276 4.340 -0.080 0.000 0.224 59 R C 2.391 178.669 176.300 -0.037 0.000 1.101 59 R CA 1.154 57.229 56.100 -0.042 0.000 0.979 59 R CB -0.094 30.181 30.300 -0.040 0.000 0.877 59 R HN 0.343 nan 8.270 nan 0.000 0.441 60 I N -3.924 116.621 120.570 -0.041 0.000 4.018 60 I HA 0.403 4.525 4.170 -0.080 0.000 0.337 60 I C 0.574 176.669 176.117 -0.036 0.000 1.327 60 I CA 0.297 61.578 61.300 -0.031 0.000 1.100 60 I CB 0.914 38.901 38.000 -0.021 0.000 1.025 60 I HN 0.127 nan 8.210 nan 0.000 0.396 61 G N 1.934 110.705 108.800 -0.048 0.000 2.212 61 G HA2 -0.124 3.788 3.960 -0.080 0.000 0.255 61 G HA3 -0.124 3.788 3.960 -0.080 0.000 0.255 61 G C 0.190 175.053 174.900 -0.063 0.000 1.062 61 G CA 0.120 45.188 45.100 -0.053 0.000 0.815 61 G HN 0.932 nan 8.290 nan 0.000 0.497 62 A N -0.936 121.841 122.820 -0.071 0.000 2.248 62 A HA 0.957 5.230 4.320 -0.080 0.000 0.316 62 A C 0.219 177.750 177.584 -0.088 0.000 1.101 62 A CA -0.593 51.398 52.037 -0.077 0.000 0.875 62 A CB 1.019 19.979 19.000 -0.067 0.000 1.207 62 A HN 0.869 nan 8.150 nan 0.000 0.504 63 L N -0.079 121.102 121.223 -0.069 0.000 2.354 63 L HA 0.592 4.885 4.340 -0.080 0.000 0.269 63 L C -1.087 175.753 176.870 -0.050 0.000 1.005 63 L CA -0.973 53.835 54.840 -0.053 0.000 0.819 63 L CB 2.103 44.184 42.059 0.035 0.000 1.311 63 L HN 0.395 nan 8.230 nan 0.000 0.423 64 V N 2.800 122.658 119.914 -0.094 0.000 2.448 64 V HA 0.419 4.491 4.120 -0.080 0.000 0.295 64 V C 0.294 176.460 176.094 0.120 0.000 1.025 64 V CA -0.622 61.650 62.300 -0.047 0.000 0.859 64 V CB 1.633 33.313 31.823 -0.238 0.000 0.988 64 V HN 0.628 nan 8.190 nan 0.000 0.431 65 M N 4.953 124.630 119.600 0.128 0.000 2.247 65 M HA 0.403 4.835 4.480 -0.080 0.000 0.326 65 M C -2.364 174.031 176.300 0.158 0.000 1.134 65 M CA -2.342 53.041 55.300 0.139 0.000 1.136 65 M CB 0.241 32.907 32.600 0.111 0.000 1.454 65 M HN 0.276 nan 8.290 nan 0.000 0.467 66 P HA 0.065 nan 4.420 nan 0.000 0.262 66 P C 0.053 177.399 177.300 0.077 0.000 1.182 66 P CA 0.135 63.286 63.100 0.085 0.000 0.761 66 P CB 0.152 31.881 31.700 0.049 0.000 0.795 67 G N 3.327 112.166 108.800 0.065 0.000 2.527 67 G HA2 0.300 4.212 3.960 -0.080 0.000 0.248 67 G HA3 0.300 4.212 3.960 -0.080 0.000 0.248 67 G C -0.375 174.553 174.900 0.048 0.000 1.231 67 G CA -0.686 44.449 45.100 0.059 0.000 0.838 67 G HN 0.436 nan 8.290 nan 0.000 0.570 68 L N 1.944 123.204 121.223 0.062 0.000 2.361 68 L HA 0.110 4.402 4.340 -0.080 0.000 0.278 68 L C 1.263 178.150 176.870 0.029 0.000 1.113 68 L CA -0.459 54.424 54.840 0.072 0.000 0.849 68 L CB 1.210 43.328 42.059 0.098 0.000 1.155 68 L HN 0.572 nan 8.230 nan 0.000 0.452 69 Q N 2.670 122.463 119.800 -0.011 0.000 2.354 69 Q HA 0.068 4.360 4.340 -0.080 0.000 0.203 69 Q C -0.545 175.198 176.000 -0.428 0.000 0.933 69 Q CA 0.934 56.598 55.803 -0.232 0.000 0.901 69 Q CB 0.266 28.798 28.738 -0.342 0.000 1.007 69 Q HN 0.520 nan 8.270 nan 0.000 0.495 70 Y N -0.545 119.758 120.300 0.005 0.000 2.376 70 Y HA 0.625 5.127 4.550 -0.080 0.000 0.340 70 Y C 0.685 176.590 175.900 0.008 0.000 0.965 70 Y CA -0.814 57.279 58.100 -0.012 0.000 1.078 70 Y CB 2.024 40.477 38.460 -0.012 0.000 1.193 70 Y HN -0.099 nan 8.280 nan 0.000 0.452 71 G N 0.577 109.442 108.800 0.108 0.000 3.108 71 G HA2 0.306 4.218 3.960 -0.080 0.000 0.268 71 G HA3 0.306 4.218 3.960 -0.080 0.000 0.268 71 G C -1.918 173.084 174.900 0.170 0.000 1.361 71 G CA -0.759 44.431 45.100 0.149 0.000 1.047 71 G HN 0.480 nan 8.290 nan 0.000 0.540 72 Y N 0.812 121.216 120.300 0.173 0.000 2.426 72 Y HA 0.322 4.824 4.550 -0.080 0.000 0.344 72 Y C 1.175 177.195 175.900 0.200 0.000 1.256 72 Y CA -0.044 58.096 58.100 0.066 0.000 1.451 72 Y CB 0.552 38.999 38.460 -0.021 0.000 1.342 72 Y HN 0.361 nan 8.280 nan 0.000 0.600 73 K N 2.703 122.491 120.400 -1.020 0.000 2.504 73 K HA -0.036 4.236 4.320 -0.080 0.000 0.278 73 K C 0.201 176.721 176.600 -0.134 0.000 1.025 73 K CA 0.423 56.358 56.287 -0.588 0.000 1.093 73 K CB 0.139 32.168 32.500 -0.784 0.000 0.873 73 K HN 0.601 nan 8.250 nan 0.000 0.483 74 S N 3.164 118.888 115.700 0.040 0.000 2.537 74 S HA -0.024 4.398 4.470 -0.080 0.000 0.286 74 S C -0.319 174.330 174.600 0.081 0.000 1.299 74 S CA -0.503 57.761 58.200 0.106 0.000 1.067 74 S CB 0.404 63.638 63.200 0.056 0.000 0.864 74 S HN 0.301 nan 8.310 nan 0.000 0.494 75 Q N 2.969 122.809 119.800 0.066 0.000 2.274 75 Q HA 0.232 4.524 4.340 -0.080 0.000 0.260 75 Q C 0.925 176.895 176.000 -0.050 0.000 0.974 75 Q CA -0.449 55.397 55.803 0.072 0.000 0.876 75 Q CB 1.460 30.269 28.738 0.119 0.000 1.297 75 Q HN 0.937 nan 8.270 nan 0.000 0.446 76 Q N 2.490 122.244 119.800 -0.077 0.000 2.096 76 Q HA -0.242 4.050 4.340 -0.080 0.000 0.208 76 Q C 1.028 176.811 176.000 -0.362 0.000 0.993 76 Q CA 2.568 58.282 55.803 -0.148 0.000 0.862 76 Q CB 0.194 28.812 28.738 -0.201 0.000 0.915 76 Q HN 0.573 nan 8.270 nan 0.000 0.416 77 K N -0.842 119.208 120.400 -0.583 0.000 2.525 77 K HA 0.030 4.303 4.320 -0.080 0.000 0.192 77 K C 1.129 177.501 176.600 -0.379 0.000 1.029 77 K CA 1.215 57.057 56.287 -0.742 0.000 1.029 77 K CB 0.389 32.455 32.500 -0.723 0.000 0.814 77 K HN 0.182 nan 8.250 nan 0.000 0.503 78 S N -1.730 113.780 115.700 -0.317 0.000 2.684 78 S HA 0.256 4.678 4.470 -0.080 0.000 0.268 78 S C 1.189 175.567 174.600 -0.369 0.000 1.075 78 S CA -0.189 57.784 58.200 -0.378 0.000 1.184 78 S CB 1.093 64.025 63.200 -0.448 0.000 1.129 78 S HN 0.359 nan 8.310 nan 0.000 0.630 79 G N -0.149 108.403 108.800 -0.413 0.000 4.250 79 G HA2 0.513 4.425 3.960 -0.080 0.000 0.242 79 G HA3 0.513 4.425 3.960 -0.080 0.000 0.242 79 G C 0.895 175.409 174.900 -0.643 0.000 1.075 79 G CA 0.018 44.613 45.100 -0.842 0.000 0.846 79 G HN 1.274 nan 8.290 nan 0.000 0.445 80 G N -0.513 108.140 108.800 -0.244 0.000 2.358 80 G HA2 0.343 4.255 3.960 -0.080 0.000 0.224 80 G HA3 0.343 4.255 3.960 -0.080 0.000 0.224 80 G C 1.060 176.092 174.900 0.221 0.000 1.073 80 G CA 0.974 46.062 45.100 -0.020 0.000 0.635 80 G HN 2.379 nan 8.290 nan 0.000 0.509 81 G N -0.934 107.943 108.800 0.128 0.000 2.465 81 G HA2 0.227 4.139 3.960 -0.080 0.000 0.681 81 G HA3 0.227 4.139 3.960 -0.080 0.000 0.681 81 G C -0.134 174.890 174.900 0.205 0.000 1.340 81 G CA 0.570 45.832 45.100 0.270 0.000 0.884 81 G HN 0.823 nan 8.290 nan 0.000 0.650 82 N N 0.110 118.940 118.700 0.217 0.000 2.449 82 N HA -0.076 4.616 4.740 -0.080 0.000 0.191 82 N C 1.599 177.190 175.510 0.135 0.000 1.161 82 N CA 0.734 53.861 53.050 0.128 0.000 0.863 82 N CB -0.077 38.454 38.487 0.074 0.000 0.980 82 N HN 0.738 nan 8.380 nan 0.000 0.458 83 H N -1.674 117.458 119.070 0.104 0.000 2.551 83 H HA 0.059 4.567 4.556 -0.080 0.000 0.266 83 H C 0.090 175.404 175.328 -0.023 0.000 0.964 83 H CA -0.315 55.738 56.048 0.008 0.000 1.180 83 H CB -0.605 29.113 29.762 -0.074 0.000 1.408 83 H HN -0.021 nan 8.280 nan 0.000 0.563 84 F N 3.207 122.892 119.950 -0.441 0.000 2.506 84 F HA 0.242 4.722 4.527 -0.079 0.000 0.351 84 F C -1.550 174.200 175.800 -0.083 0.000 1.136 84 F CA -1.870 55.980 58.000 -0.251 0.000 1.298 84 F CB 0.296 39.154 39.000 -0.236 0.000 1.145 84 F HN 0.062 nan 8.300 nan 0.000 0.593 85 P HA 0.254 nan 4.420 nan 0.000 0.272 85 P C 0.656 178.026 177.300 0.115 0.000 1.230 85 P CA 0.555 63.717 63.100 0.103 0.000 0.788 85 P CB 0.843 32.594 31.700 0.086 0.000 0.949 86 G N 0.433 109.281 108.800 0.080 0.000 2.708 86 G HA2 -0.263 3.649 3.960 -0.080 0.000 0.229 86 G HA3 -0.263 3.649 3.960 -0.080 0.000 0.229 86 G C 0.352 175.295 174.900 0.072 0.000 1.236 86 G CA 0.439 45.582 45.100 0.072 0.000 0.749 86 G HN 0.689 nan 8.290 nan 0.000 0.515 87 T N 2.580 117.179 114.554 0.076 0.000 2.871 87 T HA 0.450 4.752 4.350 -0.080 0.000 0.296 87 T C 0.088 174.826 174.700 0.064 0.000 0.998 87 T CA 1.414 63.550 62.100 0.060 0.000 1.162 87 T CB 0.743 69.644 68.868 0.054 0.000 0.947 87 T HN 0.478 nan 8.240 nan 0.000 0.536 88 T N 4.006 118.609 114.554 0.083 0.000 2.963 88 T HA 0.413 4.716 4.350 -0.080 0.000 0.328 88 T C -0.342 174.439 174.700 0.135 0.000 1.048 88 T CA -0.660 61.511 62.100 0.119 0.000 1.033 88 T CB 0.877 69.878 68.868 0.222 0.000 1.010 88 T HN 0.475 nan 8.240 nan 0.000 0.469 89 S N 3.001 118.722 115.700 0.035 0.000 2.537 89 S HA 0.673 5.095 4.470 -0.080 0.000 0.301 89 S C -0.041 174.532 174.600 -0.045 0.000 1.092 89 S CA -0.916 57.277 58.200 -0.011 0.000 1.048 89 S CB 1.110 64.250 63.200 -0.099 0.000 1.053 89 S HN 0.488 nan 8.310 nan 0.000 0.501 90 L N 1.628 122.835 121.223 -0.028 0.000 2.399 90 L HA 0.446 4.738 4.340 -0.080 0.000 0.265 90 L C -0.004 176.831 176.870 -0.059 0.000 1.089 90 L CA -1.000 53.819 54.840 -0.035 0.000 0.802 90 L CB 0.513 42.582 42.059 0.016 0.000 1.180 90 L HN 0.494 nan 8.230 nan 0.000 0.454 91 D N 0.850 121.227 120.400 -0.037 0.000 2.357 91 D HA 0.090 4.682 4.640 -0.080 0.000 0.242 91 D C 1.012 177.302 176.300 -0.017 0.000 1.153 91 D CA 0.325 54.321 54.000 -0.006 0.000 0.918 91 D CB 1.509 42.307 40.800 -0.004 0.000 1.181 91 D HN 0.691 nan 8.370 nan 0.000 0.435 92 G N 0.933 109.687 108.800 -0.076 0.000 2.440 92 G HA2 -0.249 3.663 3.960 -0.080 0.000 0.218 92 G HA3 -0.249 3.663 3.960 -0.080 0.000 0.218 92 G C 1.404 176.267 174.900 -0.062 0.000 1.154 92 G CA 1.155 45.980 45.100 -0.459 0.000 0.767 92 G HN 0.537 nan 8.290 nan 0.000 0.552 93 A N 0.170 123.003 122.820 0.023 0.000 1.972 93 A HA 0.003 4.275 4.320 -0.080 0.000 0.219 93 A C 2.532 180.137 177.584 0.035 0.000 1.169 93 A CA 2.414 54.482 52.037 0.051 0.000 0.635 93 A CB -0.779 18.245 19.000 0.041 0.000 0.810 93 A HN 0.320 nan 8.150 nan 0.000 0.446 94 T N -0.005 114.558 114.554 0.015 0.000 2.737 94 T HA -0.104 4.198 4.350 -0.080 0.000 0.265 94 T C 1.838 176.558 174.700 0.033 0.000 1.038 94 T CA 1.423 63.532 62.100 0.015 0.000 1.144 94 T CB -0.352 68.514 68.868 -0.002 0.000 0.866 94 T HN 0.305 nan 8.240 nan 0.000 0.434 95 L N 1.192 122.438 121.223 0.037 0.000 2.017 95 L HA -0.043 4.249 4.340 -0.080 0.000 0.208 95 L C 2.512 179.440 176.870 0.098 0.000 1.073 95 L CA 1.886 56.771 54.840 0.076 0.000 0.745 95 L CB -1.372 40.737 42.059 0.084 0.000 0.894 95 L HN 0.166 nan 8.230 nan 0.000 0.432 96 T N -0.453 114.170 114.554 0.115 0.000 2.684 96 T HA -0.139 4.163 4.350 -0.080 0.000 0.267 96 T C 1.648 176.387 174.700 0.065 0.000 1.036 96 T CA 1.416 63.586 62.100 0.117 0.000 1.148 96 T CB -0.852 68.102 68.868 0.143 0.000 0.863 96 T HN 0.610 nan 8.240 nan 0.000 0.436 97 G N 0.625 109.456 108.800 0.051 0.000 2.432 97 G HA2 -0.188 3.724 3.960 -0.080 0.000 0.219 97 G HA3 -0.188 3.724 3.960 -0.080 0.000 0.219 97 G C 1.705 176.620 174.900 0.025 0.000 1.135 97 G CA 1.378 46.495 45.100 0.030 0.000 0.767 97 G HN 0.446 nan 8.290 nan 0.000 0.550 98 T N 0.878 115.455 114.554 0.037 0.000 2.708 98 T HA -0.111 4.191 4.350 -0.080 0.000 0.266 98 T C 2.568 177.289 174.700 0.036 0.000 1.037 98 T CA 1.267 63.390 62.100 0.038 0.000 1.146 98 T CB -0.291 68.611 68.868 0.056 0.000 0.865 98 T HN 0.063 nan 8.240 nan 0.000 0.435 99 V N 1.601 121.542 119.914 0.046 0.000 2.343 99 V HA -0.232 3.840 4.120 -0.080 0.000 0.247 99 V C 2.659 178.755 176.094 0.003 0.000 1.051 99 V CA 1.936 64.259 62.300 0.038 0.000 1.036 99 V CB -0.735 31.122 31.823 0.056 0.000 0.654 99 V HN 0.505 nan 8.190 nan 0.000 0.451 100 Q N -0.193 119.604 119.800 -0.005 0.000 2.061 100 Q HA -0.277 4.015 4.340 -0.080 0.000 0.204 100 Q C 1.972 177.941 176.000 -0.052 0.000 0.984 100 Q CA 2.265 58.045 55.803 -0.038 0.000 0.846 100 Q CB -0.158 28.566 28.738 -0.024 0.000 0.902 100 Q HN 0.632 nan 8.270 nan 0.000 0.421 101 D N 0.328 120.711 120.400 -0.028 0.000 2.117 101 D HA -0.140 4.452 4.640 -0.080 0.000 0.197 101 D C 1.915 178.189 176.300 -0.044 0.000 0.987 101 D CA 1.134 55.115 54.000 -0.031 0.000 0.829 101 D CB -0.201 40.592 40.800 -0.011 0.000 0.961 101 D HN 0.362 nan 8.370 nan 0.000 0.460 102 I N 0.588 121.142 120.570 -0.027 0.000 2.226 102 I HA -0.221 3.901 4.170 -0.080 0.000 0.245 102 I C 2.340 178.422 176.117 -0.059 0.000 1.100 102 I CA 0.712 61.998 61.300 -0.023 0.000 1.374 102 I CB -0.126 37.884 38.000 0.016 0.000 1.057 102 I HN -0.039 nan 8.210 nan 0.000 0.413 103 I N 0.342 120.859 120.570 -0.088 0.000 2.226 103 I HA -0.322 3.801 4.170 -0.080 0.000 0.245 103 I C 2.787 178.737 176.117 -0.279 0.000 1.100 103 I CA 1.275 62.455 61.300 -0.201 0.000 1.374 103 I CB -0.480 37.349 38.000 -0.286 0.000 1.057 103 I HN 0.219 nan 8.210 nan 0.000 0.413 104 R N 1.087 121.464 120.500 -0.206 0.000 2.096 104 R HA -0.221 4.071 4.340 -0.080 0.000 0.240 104 R C 2.185 178.391 176.300 -0.157 0.000 1.139 104 R CA 1.795 57.792 56.100 -0.172 0.000 0.952 104 R CB -0.140 30.097 30.300 -0.106 0.000 0.854 104 R HN 0.317 nan 8.270 nan 0.000 0.436 105 E N 0.684 120.788 120.200 -0.161 0.000 2.072 105 E HA -0.169 4.133 4.350 -0.080 0.000 0.191 105 E C 2.189 178.457 176.600 -0.553 0.000 0.985 105 E CA 1.072 57.324 56.400 -0.247 0.000 0.801 105 E CB -0.195 29.409 29.700 -0.160 0.000 0.750 105 E HN 0.441 nan 8.360 nan 0.000 0.452 106 L N 0.545 121.553 121.223 -0.358 0.000 2.083 106 L HA -0.165 4.127 4.340 -0.080 0.000 0.209 106 L C 2.572 179.439 176.870 -0.004 0.000 1.083 106 L CA 1.140 55.846 54.840 -0.224 0.000 0.752 106 L CB -0.566 41.567 42.059 0.123 0.000 0.899 106 L HN 0.064 nan 8.230 nan 0.000 0.433 107 A N 0.087 122.936 122.820 0.048 0.000 1.933 107 A HA -0.239 4.033 4.320 -0.080 0.000 0.218 107 A C 2.437 180.069 177.584 0.081 0.000 1.175 107 A CA 1.662 53.791 52.037 0.154 0.000 0.628 107 A CB -0.570 18.421 19.000 -0.015 0.000 0.814 107 A HN 0.357 nan 8.150 nan 0.000 0.444 108 R N -0.682 119.814 120.500 -0.006 0.000 2.091 108 R HA -0.198 4.095 4.340 -0.080 0.000 0.238 108 R C 1.880 178.289 176.300 0.181 0.000 1.136 108 R CA 1.940 58.076 56.100 0.059 0.000 0.959 108 R CB -0.536 29.787 30.300 0.040 0.000 0.856 108 R HN 0.800 nan 8.270 nan 0.000 0.437 109 H N -1.868 117.281 119.070 0.131 0.000 2.489 109 H HA 0.002 4.515 4.556 -0.071 0.000 0.293 109 H C 1.210 176.605 175.328 0.112 0.000 1.066 109 H CA 0.322 56.469 56.048 0.164 0.000 1.305 109 H CB 0.249 30.184 29.762 0.288 0.000 1.386 109 H HN 0.646 nan 8.280 nan 0.000 0.551 110 G N 0.056 108.982 108.800 0.210 0.000 2.179 110 G HA2 -0.237 3.675 3.960 -0.080 0.000 0.220 110 G HA3 -0.237 3.675 3.960 -0.080 0.000 0.220 110 G C 0.431 175.374 174.900 0.071 0.000 0.990 110 G CA -0.084 45.087 45.100 0.118 0.000 0.646 110 G HN 0.635 nan 8.290 nan 0.000 0.517 111 A N -0.046 122.838 122.820 0.107 0.000 2.445 111 A HA 0.697 4.969 4.320 -0.080 0.000 0.242 111 A C 1.257 178.761 177.584 -0.134 0.000 1.075 111 A CA 0.651 52.684 52.037 -0.007 0.000 0.777 111 A CB 0.292 19.336 19.000 0.074 0.000 1.013 111 A HN 0.337 nan 8.150 nan 0.000 0.493 112 R N 0.335 120.570 120.500 -0.440 0.000 2.538 112 R HA 0.146 4.438 4.340 -0.080 0.000 0.372 112 R C -0.626 175.066 176.300 -1.013 0.000 0.950 112 R CA 0.184 55.826 56.100 -0.762 0.000 1.168 112 R CB 0.479 30.589 30.300 -0.317 0.000 1.542 112 R HN 0.795 nan 8.270 nan 0.000 0.536 113 R N 0.749 120.696 120.500 -0.922 0.000 2.502 113 R HA 0.467 4.759 4.340 -0.080 0.000 0.298 113 R C -1.384 174.483 176.300 -0.722 0.000 1.018 113 R CA -0.728 54.741 56.100 -1.051 0.000 0.899 113 R CB 2.147 31.595 30.300 -1.421 0.000 1.181 113 R HN -0.160 nan 8.270 nan 0.000 0.444 114 L N 2.648 123.653 121.223 -0.363 0.000 2.431 114 L HA 0.549 4.841 4.340 -0.080 0.000 0.266 114 L C -1.462 175.512 176.870 0.174 0.000 0.978 114 L CA -0.734 54.093 54.840 -0.021 0.000 0.822 114 L CB 2.454 44.627 42.059 0.189 0.000 1.310 114 L HN 0.359 nan 8.230 nan 0.000 0.409 115 V N 6.149 126.150 119.914 0.146 0.000 2.384 115 V HA 0.445 4.517 4.120 -0.080 0.000 0.287 115 V C -0.169 175.988 176.094 0.105 0.000 1.020 115 V CA -0.438 61.959 62.300 0.161 0.000 0.850 115 V CB 1.425 33.328 31.823 0.134 0.000 0.987 115 V HN 0.605 nan 8.190 nan 0.000 0.436 116 L N 5.695 126.977 121.223 0.099 0.000 2.255 116 L HA 0.535 4.827 4.340 -0.080 0.000 0.289 116 L C -0.002 176.899 176.870 0.050 0.000 1.046 116 L CA 0.112 54.999 54.840 0.077 0.000 0.816 116 L CB 1.149 43.256 42.059 0.080 0.000 1.197 116 L HN 0.626 nan 8.230 nan 0.000 0.427 117 M N 4.476 124.102 119.600 0.044 0.000 2.055 117 M HA 0.293 4.726 4.480 -0.080 0.000 0.346 117 M C -0.463 175.867 176.300 0.050 0.000 1.074 117 M CA -0.550 54.766 55.300 0.026 0.000 1.009 117 M CB 0.623 33.230 32.600 0.011 0.000 1.423 117 M HN 0.481 nan 8.290 nan 0.000 0.410 118 N N 2.669 121.376 118.700 0.012 0.000 2.520 118 N HA 0.380 5.072 4.740 -0.080 0.000 0.273 118 N C 0.559 176.120 175.510 0.086 0.000 1.155 118 N CA 0.385 53.461 53.050 0.044 0.000 0.967 118 N CB 1.373 39.846 38.487 -0.023 0.000 1.092 118 N HN 0.745 nan 8.380 nan 0.000 0.457 119 G N 0.774 109.751 108.800 0.294 0.000 3.274 119 G HA2 -0.012 3.900 3.960 -0.080 0.000 0.250 119 G HA3 -0.012 3.900 3.960 -0.080 0.000 0.250 119 G C -0.560 174.806 174.900 0.778 0.000 1.024 119 G CA -0.009 45.438 45.100 0.578 0.000 0.840 119 G HN 0.712 nan 8.290 nan 0.000 0.522 120 H N -0.925 118.461 119.070 0.527 0.000 2.800 120 H HA 0.379 4.887 4.556 -0.080 0.000 0.322 120 H C 0.613 176.260 175.328 0.532 0.000 0.979 120 H CA -1.112 55.239 56.048 0.505 0.000 1.277 120 H CB 0.854 30.824 29.762 0.348 0.000 1.484 120 H HN -0.008 nan 8.280 nan 0.000 0.512 121 Y N 3.614 124.019 120.300 0.176 0.000 2.132 121 Y HA -0.310 4.193 4.550 -0.079 0.000 0.280 121 Y C 1.519 177.452 175.900 0.055 0.000 1.193 121 Y CA 2.457 60.665 58.100 0.181 0.000 1.157 121 Y CB 0.273 38.723 38.460 -0.016 0.000 0.966 121 Y HN 0.735 nan 8.280 nan 0.000 0.511 122 E N -0.256 119.923 120.200 -0.034 0.000 2.418 122 E HA -0.133 4.169 4.350 -0.080 0.000 0.197 122 E C 1.610 178.400 176.600 0.317 0.000 1.026 122 E CA 0.768 57.265 56.400 0.161 0.000 0.862 122 E CB -0.207 29.611 29.700 0.197 0.000 0.799 122 E HN 0.458 nan 8.360 nan 0.000 0.518 123 N N -0.355 118.521 118.700 0.293 0.000 2.331 123 N HA -0.040 4.652 4.740 -0.080 0.000 0.180 123 N C 1.412 177.071 175.510 0.249 0.000 1.019 123 N CA 0.626 53.902 53.050 0.378 0.000 0.881 123 N CB -0.082 38.611 38.487 0.343 0.000 0.972 123 N HN 0.011 nan 8.380 nan 0.000 0.435 124 S N 1.047 116.800 115.700 0.088 0.000 2.368 124 S HA -0.138 4.284 4.470 -0.080 0.000 0.226 124 S C 1.844 176.396 174.600 -0.079 0.000 1.044 124 S CA 1.158 59.347 58.200 -0.019 0.000 1.062 124 S CB -0.133 63.003 63.200 -0.107 0.000 0.931 124 S HN 0.285 nan 8.310 nan 0.000 0.440 125 M N 0.054 119.526 119.600 -0.214 0.000 2.296 125 M HA 0.078 4.510 4.480 -0.080 0.000 0.265 125 M C 1.672 177.683 176.300 -0.481 0.000 1.064 125 M CA 1.120 56.183 55.300 -0.394 0.000 1.109 125 M CB -1.437 30.835 32.600 -0.547 0.000 1.396 125 M HN 0.300 nan 8.290 nan 0.000 0.430 126 F N 0.017 119.911 119.950 -0.093 0.000 2.293 126 F HA -0.027 4.452 4.527 -0.081 0.000 0.297 126 F C 2.274 178.061 175.800 -0.022 0.000 1.089 126 F CA 0.640 58.596 58.000 -0.072 0.000 1.377 126 F CB -0.782 38.165 39.000 -0.088 0.000 1.051 126 F HN 0.009 nan 8.300 nan 0.000 0.511 127 I N -0.512 120.139 120.570 0.134 0.000 2.179 127 I HA -0.258 3.865 4.170 -0.080 0.000 0.242 127 I C 2.322 178.455 176.117 0.027 0.000 1.088 127 I CA 0.902 62.253 61.300 0.085 0.000 1.357 127 I CB -0.573 37.473 38.000 0.077 0.000 1.051 127 I HN -0.072 nan 8.210 nan 0.000 0.409 128 V N 0.808 120.709 119.914 -0.022 0.000 2.287 128 V HA -0.313 3.759 4.120 -0.080 0.000 0.248 128 V C 2.545 178.614 176.094 -0.042 0.000 1.053 128 V CA 2.304 64.579 62.300 -0.042 0.000 1.027 128 V CB -0.595 31.180 31.823 -0.081 0.000 0.646 128 V HN 0.446 nan 8.190 nan 0.000 0.447 129 E N 0.700 120.867 120.200 -0.054 0.000 2.072 129 E HA -0.101 4.202 4.350 -0.080 0.000 0.191 129 E C 2.200 178.794 176.600 -0.010 0.000 0.985 129 E CA 1.516 57.893 56.400 -0.038 0.000 0.801 129 E CB -0.810 28.867 29.700 -0.038 0.000 0.750 129 E HN 0.469 nan 8.360 nan 0.000 0.452 130 G N 0.851 109.661 108.800 0.016 0.000 2.446 130 G HA2 -0.258 3.654 3.960 -0.080 0.000 0.217 130 G HA3 -0.258 3.654 3.960 -0.080 0.000 0.217 130 G C 1.701 176.590 174.900 -0.018 0.000 1.168 130 G CA 1.130 46.238 45.100 0.013 0.000 0.771 130 G HN 0.338 nan 8.290 nan 0.000 0.551 131 I N 0.684 121.247 120.570 -0.013 0.000 2.179 131 I HA -0.164 3.959 4.170 -0.080 0.000 0.242 131 I C 2.449 178.537 176.117 -0.049 0.000 1.088 131 I CA 1.664 62.949 61.300 -0.024 0.000 1.357 131 I CB -0.269 37.736 38.000 0.008 0.000 1.051 131 I HN 0.147 nan 8.210 nan 0.000 0.409 132 D N 0.866 121.241 120.400 -0.043 0.000 2.117 132 D HA -0.168 4.424 4.640 -0.080 0.000 0.197 132 D C 2.236 178.488 176.300 -0.080 0.000 0.987 132 D CA 1.326 55.292 54.000 -0.055 0.000 0.829 132 D CB -0.034 40.738 40.800 -0.047 0.000 0.961 132 D HN 0.221 nan 8.370 nan 0.000 0.460 133 L N -0.129 121.052 121.223 -0.069 0.000 2.093 133 L HA -0.067 4.225 4.340 -0.080 0.000 0.208 133 L C 2.559 179.356 176.870 -0.123 0.000 1.085 133 L CA 1.016 55.807 54.840 -0.081 0.000 0.755 133 L CB -0.515 41.519 42.059 -0.043 0.000 0.904 133 L HN 0.072 nan 8.230 nan 0.000 0.435 134 A N 0.227 122.972 122.820 -0.125 0.000 1.898 134 A HA -0.112 4.160 4.320 -0.080 0.000 0.216 134 A C 2.250 179.701 177.584 -0.221 0.000 1.181 134 A CA 1.197 53.128 52.037 -0.177 0.000 0.620 134 A CB -0.590 18.290 19.000 -0.200 0.000 0.819 134 A HN 0.340 nan 8.150 nan 0.000 0.442 135 L N -0.927 120.183 121.223 -0.188 0.000 2.141 135 L HA -0.150 4.142 4.340 -0.080 0.000 0.209 135 L C 2.762 179.508 176.870 -0.207 0.000 1.094 135 L CA 1.523 56.263 54.840 -0.167 0.000 0.763 135 L CB -0.484 41.523 42.059 -0.087 0.000 0.908 135 L HN 0.505 nan 8.230 nan 0.000 0.437 136 R N 0.811 121.160 120.500 -0.252 0.000 2.083 136 R HA -0.203 4.089 4.340 -0.080 0.000 0.237 136 R C 2.015 177.857 176.300 -0.763 0.000 1.137 136 R CA 1.820 57.667 56.100 -0.420 0.000 0.951 136 R CB -0.106 29.988 30.300 -0.344 0.000 0.851 136 R HN 0.411 nan 8.270 nan 0.000 0.434 137 E N 0.472 120.344 120.200 -0.547 0.000 2.106 137 E HA -0.163 4.139 4.350 -0.080 0.000 0.192 137 E C 2.151 178.615 176.600 -0.226 0.000 0.984 137 E CA 1.243 57.386 56.400 -0.429 0.000 0.806 137 E CB -0.071 29.543 29.700 -0.143 0.000 0.750 137 E HN 0.368 nan 8.360 nan 0.000 0.458 138 L N 0.512 121.616 121.223 -0.198 0.000 2.046 138 L HA -0.191 4.102 4.340 -0.080 0.000 0.208 138 L C 2.725 179.559 176.870 -0.060 0.000 1.077 138 L CA 1.147 55.925 54.840 -0.104 0.000 0.747 138 L CB -0.349 41.641 42.059 -0.116 0.000 0.896 138 L HN 0.064 nan 8.230 nan 0.000 0.432 139 R N -0.957 119.473 120.500 -0.117 0.000 2.120 139 R HA -0.196 4.096 4.340 -0.080 0.000 0.234 139 R C 2.380 178.714 176.300 0.058 0.000 1.123 139 R CA 1.325 57.397 56.100 -0.048 0.000 0.975 139 R CB -0.147 30.103 30.300 -0.084 0.000 0.866 139 R HN 0.235 nan 8.270 nan 0.000 0.446 140 Y N -0.458 119.839 120.300 -0.005 0.000 2.256 140 Y HA -0.115 4.388 4.550 -0.080 0.000 0.288 140 Y C 2.020 177.919 175.900 -0.001 0.000 1.155 140 Y CA 0.874 58.972 58.100 -0.004 0.000 1.203 140 Y CB -0.494 37.960 38.460 -0.009 0.000 0.980 140 Y HN 0.134 nan 8.280 nan 0.000 0.530 141 A N -1.064 121.849 122.820 0.155 0.000 2.379 141 A HA 0.493 4.765 4.320 -0.080 0.000 0.236 141 A C 1.931 179.554 177.584 0.066 0.000 1.272 141 A CA 0.608 52.700 52.037 0.092 0.000 0.886 141 A CB -0.868 18.173 19.000 0.069 0.000 0.962 141 A HN 0.549 nan 8.150 nan 0.000 0.504 142 G N -0.562 108.278 108.800 0.067 0.000 2.143 142 G HA2 -0.226 3.686 3.960 -0.080 0.000 0.249 142 G HA3 -0.226 3.686 3.960 -0.080 0.000 0.249 142 G C 0.059 174.986 174.900 0.045 0.000 0.981 142 G CA 0.320 45.451 45.100 0.052 0.000 0.665 142 G HN 0.496 nan 8.290 nan 0.000 0.528 143 I N 0.782 121.378 120.570 0.044 0.000 2.312 143 I HA 0.289 4.411 4.170 -0.080 0.000 0.291 143 I C 1.134 177.283 176.117 0.054 0.000 1.031 143 I CA -0.180 61.152 61.300 0.053 0.000 1.293 143 I CB 1.319 39.354 38.000 0.059 0.000 1.403 143 I HN 0.090 nan 8.210 nan 0.000 0.484 144 Q N 3.669 123.506 119.800 0.062 0.000 2.140 144 Q HA 0.038 4.330 4.340 -0.080 0.000 0.227 144 Q C 0.046 176.094 176.000 0.081 0.000 0.798 144 Q CA 0.087 55.927 55.803 0.061 0.000 0.987 144 Q CB 0.924 29.688 28.738 0.043 0.000 1.161 144 Q HN 0.764 nan 8.270 nan 0.000 0.480 145 D N -0.674 119.782 120.400 0.094 0.000 2.388 145 D HA 0.009 4.601 4.640 -0.080 0.000 0.221 145 D C -0.121 176.236 176.300 0.095 0.000 1.133 145 D CA -0.444 53.604 54.000 0.079 0.000 0.831 145 D CB -0.362 40.465 40.800 0.045 0.000 0.962 145 D HN -0.065 nan 8.370 nan 0.000 0.502 146 F N 2.023 121.984 119.950 0.017 0.000 2.424 146 F HA 0.343 4.822 4.527 -0.080 0.000 0.356 146 F C 0.265 176.095 175.800 0.050 0.000 1.110 146 F CA -0.624 57.387 58.000 0.018 0.000 1.161 146 F CB 0.906 39.906 39.000 0.000 0.000 1.115 146 F HN -0.274 nan 8.300 nan 0.000 0.507 147 K N 5.395 125.809 120.400 0.024 0.000 2.324 147 K HA 0.706 4.978 4.320 -0.080 0.000 0.253 147 K C -2.003 174.770 176.600 0.288 0.000 0.932 147 K CA -0.713 55.701 56.287 0.210 0.000 0.799 147 K CB 1.752 34.408 32.500 0.260 0.000 1.154 147 K HN 0.486 nan 8.250 nan 0.000 0.425 148 V N 3.794 123.892 119.914 0.306 0.000 2.604 148 V HA 0.412 4.484 4.120 -0.080 0.000 0.305 148 V C -0.745 175.465 176.094 0.193 0.000 1.043 148 V CA -0.945 61.534 62.300 0.298 0.000 0.888 148 V CB 1.852 33.824 31.823 0.250 0.000 0.995 148 V HN 0.542 nan 8.190 nan 0.000 0.429 149 V N 4.965 124.998 119.914 0.198 0.000 2.417 149 V HA 0.556 4.629 4.120 -0.080 0.000 0.291 149 V C -0.328 175.818 176.094 0.087 0.000 1.024 149 V CA -0.574 61.769 62.300 0.072 0.000 0.861 149 V CB 1.896 33.717 31.823 -0.003 0.000 0.985 149 V HN 0.629 nan 8.190 nan 0.000 0.436 150 V N 7.901 127.845 119.914 0.050 0.000 2.604 150 V HA 0.873 4.945 4.120 -0.080 0.000 0.305 150 V C -1.019 175.085 176.094 0.016 0.000 1.043 150 V CA -0.382 61.940 62.300 0.037 0.000 0.888 150 V CB 1.684 33.523 31.823 0.027 0.000 0.995 150 V HN 0.854 nan 8.190 nan 0.000 0.429 151 L N 3.733 124.957 121.223 0.002 0.000 2.540 151 L HA 0.813 5.105 4.340 -0.080 0.000 0.256 151 L C -0.677 176.107 176.870 -0.143 0.000 1.001 151 L CA -0.417 54.412 54.840 -0.019 0.000 0.843 151 L CB 1.974 44.120 42.059 0.145 0.000 1.436 151 L HN 0.392 nan 8.230 nan 0.000 0.410 152 S N 0.222 115.720 115.700 -0.336 0.000 2.442 152 S HA 0.350 4.772 4.470 -0.080 0.000 0.297 152 S C 0.374 174.466 174.600 -0.846 0.000 1.131 152 S CA -0.308 57.401 58.200 -0.819 0.000 1.092 152 S CB 0.747 63.181 63.200 -1.277 0.000 0.998 152 S HN 0.818 nan 8.310 nan 0.000 0.478 153 Y N 1.614 121.509 120.300 -0.676 0.000 2.274 153 Y HA -0.151 4.351 4.550 -0.079 0.000 0.290 153 Y C 1.696 177.495 175.900 -0.169 0.000 1.145 153 Y CA 1.248 59.179 58.100 -0.280 0.000 1.203 153 Y CB -0.815 37.572 38.460 -0.122 0.000 0.984 153 Y HN 0.833 nan 8.280 nan 0.000 0.533 154 W N 1.138 121.948 121.300 -0.818 0.000 2.421 154 W HA -0.005 4.609 4.660 -0.078 0.000 0.270 154 W C 1.006 176.963 176.519 -0.937 0.000 1.233 154 W CA 0.714 57.397 57.345 -1.103 0.000 1.226 154 W CB -0.944 27.229 29.460 -2.144 0.000 1.121 154 W HN -0.038 nan 8.180 nan 0.000 0.579 155 D N 0.603 120.664 120.400 -0.564 0.000 2.310 155 D HA -0.139 4.454 4.640 -0.080 0.000 0.212 155 D C 1.326 177.558 176.300 -0.114 0.000 0.965 155 D CA 1.022 54.885 54.000 -0.227 0.000 0.879 155 D CB -0.580 40.075 40.800 -0.242 0.000 0.921 155 D HN 0.236 nan 8.370 nan 0.000 0.510 156 F N 0.283 120.183 119.950 -0.084 0.000 2.780 156 F HA 0.012 4.492 4.527 -0.078 0.000 0.299 156 F C 1.037 176.891 175.800 0.091 0.000 1.146 156 F CA 0.131 58.139 58.000 0.014 0.000 1.428 156 F CB 0.290 39.301 39.000 0.019 0.000 1.115 156 F HN -0.296 nan 8.300 nan 0.000 0.583 157 V N 1.978 122.061 119.914 0.280 0.000 2.299 157 V HA 0.093 4.165 4.120 -0.080 0.000 0.255 157 V C 0.664 176.917 176.094 0.265 0.000 1.100 157 V CA 0.026 62.526 62.300 0.333 0.000 0.938 157 V CB 0.218 32.352 31.823 0.518 0.000 1.139 157 V HN 0.259 nan 8.190 nan 0.000 0.490 158 K N 1.506 121.996 120.400 0.150 0.000 2.474 158 K HA 0.141 4.413 4.320 -0.080 0.000 0.204 158 K C 0.400 177.026 176.600 0.042 0.000 1.220 158 K CA -0.315 56.008 56.287 0.060 0.000 0.966 158 K CB 0.710 33.223 32.500 0.022 0.000 1.049 158 K HN 0.639 nan 8.250 nan 0.000 0.554 159 D N 3.290 123.735 120.400 0.074 0.000 2.472 159 D HA -0.022 4.570 4.640 -0.080 0.000 0.248 159 D C -1.705 174.626 176.300 0.053 0.000 1.174 159 D CA -1.230 52.807 54.000 0.061 0.000 0.883 159 D CB 1.215 42.060 40.800 0.075 0.000 1.149 159 D HN -0.126 nan 8.370 nan 0.000 0.488 160 P HA -0.166 nan 4.420 nan 0.000 0.216 160 P C 0.953 178.281 177.300 0.048 0.000 1.150 160 P CA 1.409 64.529 63.100 0.034 0.000 0.837 160 P CB 0.040 31.755 31.700 0.025 0.000 0.786 161 A N -0.649 122.199 122.820 0.046 0.000 1.933 161 A HA -0.147 4.125 4.320 -0.080 0.000 0.218 161 A C 2.341 179.959 177.584 0.058 0.000 1.175 161 A CA 1.842 53.907 52.037 0.046 0.000 0.628 161 A CB -1.618 17.405 19.000 0.040 0.000 0.814 161 A HN 0.069 nan 8.150 nan 0.000 0.444 162 V N 0.300 120.259 119.914 0.075 0.000 2.407 162 V HA -0.164 3.908 4.120 -0.080 0.000 0.245 162 V C 2.404 178.567 176.094 0.116 0.000 1.041 162 V CA 1.325 63.682 62.300 0.095 0.000 1.040 162 V CB -0.545 31.354 31.823 0.126 0.000 0.671 162 V HN 0.487 nan 8.190 nan 0.000 0.455 163 I N 0.305 120.953 120.570 0.130 0.000 2.208 163 I HA -0.266 3.856 4.170 -0.080 0.000 0.245 163 I C 2.568 178.796 176.117 0.184 0.000 1.097 163 I CA 1.812 63.222 61.300 0.184 0.000 1.363 163 I CB -1.078 36.973 38.000 0.084 0.000 1.051 163 I HN 0.405 nan 8.210 nan 0.000 0.413 164 Q N 1.074 120.943 119.800 0.114 0.000 2.124 164 Q HA -0.202 4.090 4.340 -0.080 0.000 0.202 164 Q C 2.178 178.215 176.000 0.062 0.000 0.977 164 Q CA 1.617 57.476 55.803 0.093 0.000 0.850 164 Q CB -0.136 28.640 28.738 0.063 0.000 0.901 164 Q HN 0.523 nan 8.270 nan 0.000 0.429 165 Q N -0.464 119.360 119.800 0.041 0.000 2.050 165 Q HA -0.130 4.163 4.340 -0.080 0.000 0.202 165 Q C 2.154 178.128 176.000 -0.044 0.000 0.980 165 Q CA 1.553 57.360 55.803 0.007 0.000 0.840 165 Q CB -0.164 28.580 28.738 0.010 0.000 0.898 165 Q HN 0.416 nan 8.270 nan 0.000 0.424 166 L N -0.998 120.163 121.223 -0.102 0.000 2.109 166 L HA -0.098 4.195 4.340 -0.080 0.000 0.207 166 L C 0.447 177.006 176.870 -0.518 0.000 1.086 166 L CA 0.903 55.523 54.840 -0.366 0.000 0.760 166 L CB -0.005 41.717 42.059 -0.561 0.000 0.910 166 L HN 0.204 nan 8.230 nan 0.000 0.437 167 Y N -1.458 118.895 120.300 0.089 0.000 2.658 167 Y HA 0.274 4.776 4.550 -0.080 0.000 0.362 167 Y C -1.773 174.152 175.900 0.043 0.000 1.017 167 Y CA -1.894 56.245 58.100 0.065 0.000 1.134 167 Y CB 0.278 38.795 38.460 0.095 0.000 1.144 167 Y HN -0.076 nan 8.280 nan 0.000 0.655 168 P HA -0.166 nan 4.420 nan 0.000 0.218 168 P C 0.642 177.986 177.300 0.073 0.000 1.148 168 P CA 1.543 64.689 63.100 0.076 0.000 0.822 168 P CB 0.427 32.150 31.700 0.039 0.000 0.784 169 E N -0.832 119.414 120.200 0.076 0.000 2.465 169 E HA 0.332 4.634 4.350 -0.080 0.000 0.191 169 E C 0.459 177.083 176.600 0.040 0.000 1.053 169 E CA -0.007 56.420 56.400 0.045 0.000 0.869 169 E CB -0.038 29.677 29.700 0.025 0.000 0.977 169 E HN 0.157 nan 8.360 nan 0.000 0.483 170 G N 1.592 110.440 108.800 0.080 0.000 2.627 170 G HA2 -0.159 3.753 3.960 -0.080 0.000 0.680 170 G HA3 -0.159 3.753 3.960 -0.080 0.000 0.680 170 G C -1.158 173.749 174.900 0.011 0.000 1.341 170 G CA -1.092 44.039 45.100 0.051 0.000 0.835 170 G HN 0.121 nan 8.290 nan 0.000 0.643 171 F N 3.325 123.157 119.950 -0.197 0.000 2.472 171 F HA 0.544 5.024 4.527 -0.080 0.000 0.364 171 F C 1.075 176.599 175.800 -0.461 0.000 1.090 171 F CA -1.139 56.552 58.000 -0.515 0.000 1.188 171 F CB 0.601 39.321 39.000 -0.466 0.000 1.105 171 F HN 0.348 nan 8.300 nan 0.000 0.536 172 L N 5.763 126.320 121.223 -1.110 0.000 2.640 172 L HA 0.345 4.637 4.340 -0.080 0.000 0.230 172 L C 0.629 176.873 176.870 -1.042 0.000 1.123 172 L CA 0.781 55.125 54.840 -0.826 0.000 0.900 172 L CB -0.873 40.898 42.059 -0.481 0.000 1.146 172 L HN 0.930 nan 8.230 nan 0.000 0.484 173 G N -1.781 105.836 108.800 -1.971 0.000 2.465 173 G HA2 -0.172 3.740 3.960 -0.080 0.000 0.681 173 G HA3 -0.172 3.740 3.960 -0.080 0.000 0.681 173 G C -0.425 173.890 174.900 -0.974 0.000 1.340 173 G CA -0.583 43.700 45.100 -1.362 0.000 0.884 173 G HN 0.200 nan 8.290 nan 0.000 0.650 174 W N 0.216 121.354 121.300 -0.270 0.000 2.519 174 W HA 0.043 4.656 4.660 -0.078 0.000 0.266 174 W C 2.345 178.543 176.519 -0.534 0.000 1.253 174 W CA 0.921 58.067 57.345 -0.331 0.000 1.274 174 W CB 0.193 29.519 29.460 -0.222 0.000 1.114 174 W HN 0.798 nan 8.180 nan 0.000 0.596 175 D N 0.506 120.660 120.400 -0.411 0.000 2.097 175 D HA -0.186 4.406 4.640 -0.080 0.000 0.197 175 D C 1.700 177.765 176.300 -0.391 0.000 0.984 175 D CA 1.327 54.871 54.000 -0.760 0.000 0.826 175 D CB -1.119 39.232 40.800 -0.747 0.000 0.973 175 D HN 0.205 nan 8.370 nan 0.000 0.460 176 I N 0.128 120.528 120.570 -0.283 0.000 3.001 176 I HA -0.079 4.043 4.170 -0.080 0.000 0.268 176 I C 0.716 176.785 176.117 -0.080 0.000 1.267 176 I CA 0.404 61.617 61.300 -0.145 0.000 1.472 176 I CB -0.154 37.741 38.000 -0.175 0.000 1.089 176 I HN -0.144 nan 8.210 nan 0.000 0.468 177 E N 1.522 121.653 120.200 -0.115 0.000 1.852 177 E HA 0.021 4.323 4.350 -0.080 0.000 0.276 177 E C -0.820 175.832 176.600 0.086 0.000 1.163 177 E CA 0.131 56.554 56.400 0.038 0.000 1.117 177 E CB -0.602 29.161 29.700 0.106 0.000 1.124 177 E HN 0.196 nan 8.360 nan 0.000 0.458 178 H N 0.290 119.374 119.070 0.023 0.000 2.970 178 H HA 0.438 4.946 4.556 -0.080 0.000 0.315 178 H C 0.821 176.217 175.328 0.114 0.000 0.992 178 H CA 0.306 56.373 56.048 0.033 0.000 1.363 178 H CB 0.758 30.479 29.762 -0.067 0.000 1.532 178 H HN 0.402 nan 8.280 nan 0.000 0.514 179 G N 3.131 111.836 108.800 -0.158 0.000 2.153 179 G HA2 -0.241 3.671 3.960 -0.080 0.000 0.252 179 G HA3 -0.241 3.671 3.960 -0.080 0.000 0.252 179 G C 0.651 175.659 174.900 0.181 0.000 0.994 179 G CA 0.502 45.601 45.100 -0.002 0.000 0.698 179 G HN 1.033 nan 8.290 nan 0.000 0.521 180 G N -1.238 107.669 108.800 0.178 0.000 2.630 180 G HA2 0.526 4.438 3.960 -0.080 0.000 0.223 180 G HA3 0.526 4.438 3.960 -0.080 0.000 0.223 180 G C 1.302 176.316 174.900 0.191 0.000 1.434 180 G CA 0.523 45.722 45.100 0.165 0.000 1.057 180 G HN 0.650 nan 8.290 nan 0.000 0.570 181 V N -0.360 119.658 119.914 0.174 0.000 2.343 181 V HA -0.108 3.964 4.120 -0.080 0.000 0.247 181 V C 2.264 178.467 176.094 0.181 0.000 1.051 181 V CA 2.035 64.399 62.300 0.108 0.000 1.036 181 V CB -0.785 31.026 31.823 -0.019 0.000 0.654 181 V HN 0.514 nan 8.190 nan 0.000 0.451 182 F N 1.209 121.270 119.950 0.185 0.000 2.031 182 F HA -0.177 4.301 4.527 -0.080 0.000 0.295 182 F C 2.524 178.475 175.800 0.251 0.000 1.133 182 F CA 2.252 60.414 58.000 0.271 0.000 1.188 182 F CB -0.244 39.056 39.000 0.501 0.000 0.974 182 F HN 0.140 nan 8.300 nan 0.000 0.473 183 E N -0.673 119.805 120.200 0.463 0.000 2.110 183 E HA -0.177 4.125 4.350 -0.080 0.000 0.193 183 E C 2.080 178.770 176.600 0.150 0.000 0.988 183 E CA 1.777 58.362 56.400 0.309 0.000 0.804 183 E CB -0.328 29.591 29.700 0.366 0.000 0.745 183 E HN 0.424 nan 8.360 nan 0.000 0.458 184 T N 0.469 115.126 114.554 0.171 0.000 2.777 184 T HA -0.095 4.207 4.350 -0.080 0.000 0.266 184 T C 2.143 176.887 174.700 0.072 0.000 1.040 184 T CA 1.147 63.337 62.100 0.150 0.000 1.141 184 T CB -0.116 68.886 68.868 0.222 0.000 0.868 184 T HN 0.034 nan 8.240 nan 0.000 0.444 185 S N 1.459 117.178 115.700 0.031 0.000 2.356 185 S HA 0.017 4.439 4.470 -0.080 0.000 0.223 185 S C 2.040 176.611 174.600 -0.049 0.000 1.032 185 S CA 0.889 59.077 58.200 -0.020 0.000 1.005 185 S CB -0.535 62.637 63.200 -0.047 0.000 0.867 185 S HN 0.327 nan 8.310 nan 0.000 0.449 186 L N 0.856 122.024 121.223 -0.091 0.000 2.042 186 L HA -0.144 4.148 4.340 -0.080 0.000 0.210 186 L C 2.581 179.428 176.870 -0.037 0.000 1.076 186 L CA 0.979 55.762 54.840 -0.095 0.000 0.749 186 L CB -0.407 41.579 42.059 -0.121 0.000 0.893 186 L HN 0.336 nan 8.230 nan 0.000 0.432 187 M N -0.854 118.757 119.600 0.018 0.000 2.175 187 M HA -0.174 4.258 4.480 -0.080 0.000 0.264 187 M C 2.325 178.642 176.300 0.029 0.000 1.063 187 M CA 1.662 57.000 55.300 0.063 0.000 1.119 187 M CB -0.847 31.796 32.600 0.071 0.000 1.377 187 M HN 0.257 nan 8.290 nan 0.000 0.415 188 L N -0.438 120.792 121.223 0.012 0.000 2.083 188 L HA -0.157 4.136 4.340 -0.080 0.000 0.209 188 L C 2.670 179.516 176.870 -0.039 0.000 1.083 188 L CA 1.123 55.963 54.840 0.000 0.000 0.752 188 L CB -0.772 41.290 42.059 0.005 0.000 0.899 188 L HN 0.251 nan 8.230 nan 0.000 0.433 189 A N -0.282 122.498 122.820 -0.067 0.000 1.897 189 A HA -0.075 4.197 4.320 -0.080 0.000 0.215 189 A C 2.174 179.653 177.584 -0.175 0.000 1.181 189 A CA 1.294 53.271 52.037 -0.100 0.000 0.620 189 A CB -0.401 18.540 19.000 -0.097 0.000 0.821 189 A HN 0.348 nan 8.150 nan 0.000 0.443 190 L N -3.108 117.958 121.223 -0.261 0.000 2.221 190 L HA 0.092 4.384 4.340 -0.080 0.000 0.202 190 L C 0.140 176.493 176.870 -0.862 0.000 1.074 190 L CA 0.599 55.073 54.840 -0.609 0.000 0.795 190 L CB 0.142 41.746 42.059 -0.758 0.000 0.960 190 L HN 0.442 nan 8.230 nan 0.000 0.458 191 Y N -1.188 119.096 120.300 -0.026 0.000 2.512 191 Y HA 0.261 4.763 4.550 -0.081 0.000 0.326 191 Y C -1.814 174.074 175.900 -0.020 0.000 1.008 191 Y CA -2.340 55.745 58.100 -0.026 0.000 1.139 191 Y CB -0.201 38.238 38.460 -0.035 0.000 1.137 191 Y HN -0.081 nan 8.280 nan 0.000 0.630 192 P HA -0.182 nan 4.420 nan 0.000 0.217 192 P C 0.694 178.025 177.300 0.052 0.000 1.148 192 P CA 1.619 64.744 63.100 0.041 0.000 0.828 192 P CB 0.584 32.291 31.700 0.011 0.000 0.783 193 D N -0.415 120.022 120.400 0.060 0.000 2.310 193 D HA -0.038 4.554 4.640 -0.080 0.000 0.212 193 D C 1.720 178.043 176.300 0.039 0.000 0.965 193 D CA 0.741 54.769 54.000 0.045 0.000 0.879 193 D CB -0.283 40.543 40.800 0.042 0.000 0.921 193 D HN 0.294 nan 8.370 nan 0.000 0.510 194 L N 0.144 121.398 121.223 0.052 0.000 2.628 194 L HA 0.140 4.432 4.340 -0.080 0.000 0.229 194 L C -0.071 176.808 176.870 0.015 0.000 1.137 194 L CA -0.052 54.800 54.840 0.020 0.000 0.909 194 L CB 0.618 42.679 42.059 0.003 0.000 1.137 194 L HN -0.256 nan 8.230 nan 0.000 0.470 195 V N -1.118 118.820 119.914 0.039 0.000 2.709 195 V HA 0.364 4.436 4.120 -0.080 0.000 0.308 195 V C -1.119 175.019 176.094 0.073 0.000 1.062 195 V CA -0.684 61.649 62.300 0.055 0.000 0.901 195 V CB 2.636 34.506 31.823 0.078 0.000 1.003 195 V HN -0.090 nan 8.190 nan 0.000 0.425 196 D N 3.130 123.593 120.400 0.104 0.000 2.408 196 D HA 0.291 4.883 4.640 -0.080 0.000 0.261 196 D C 0.522 176.896 176.300 0.125 0.000 1.190 196 D CA -0.493 53.565 54.000 0.096 0.000 0.910 196 D CB 1.681 42.530 40.800 0.081 0.000 1.097 196 D HN 0.307 nan 8.370 nan 0.000 0.522 197 L N 2.812 124.088 121.223 0.089 0.000 2.187 197 L HA -0.092 4.200 4.340 -0.080 0.000 0.213 197 L C 1.286 178.168 176.870 0.021 0.000 1.100 197 L CA 1.639 56.508 54.840 0.048 0.000 0.765 197 L CB -0.158 41.914 42.059 0.021 0.000 0.904 197 L HN 0.362 nan 8.230 nan 0.000 0.437 198 D N -0.896 119.527 120.400 0.038 0.000 2.350 198 D HA -0.097 4.495 4.640 -0.080 0.000 0.216 198 D C 1.948 178.276 176.300 0.048 0.000 0.968 198 D CA 0.660 54.678 54.000 0.030 0.000 0.894 198 D CB 0.042 40.861 40.800 0.032 0.000 0.909 198 D HN 0.400 nan 8.370 nan 0.000 0.520 199 R N -0.037 120.513 120.500 0.084 0.000 2.317 199 R HA 0.132 4.424 4.340 -0.080 0.000 0.208 199 R C 0.312 176.682 176.300 0.118 0.000 0.914 199 R CA -0.129 56.048 56.100 0.128 0.000 1.060 199 R CB 0.761 31.166 30.300 0.175 0.000 1.015 199 R HN -0.044 nan 8.270 nan 0.000 0.498 200 V N 2.360 122.277 119.914 0.006 0.000 2.557 200 V HA -0.043 4.029 4.120 -0.080 0.000 0.301 200 V C 0.432 176.467 176.094 -0.098 0.000 1.026 200 V CA 0.366 62.572 62.300 -0.156 0.000 1.137 200 V CB 1.219 32.856 31.823 -0.310 0.000 0.917 200 V HN -0.064 nan 8.190 nan 0.000 0.484 201 V N 4.905 124.754 119.914 -0.108 0.000 2.368 201 V HA 0.160 4.232 4.120 -0.080 0.000 0.266 201 V C 0.267 176.294 176.094 -0.112 0.000 1.045 201 V CA -0.447 61.805 62.300 -0.080 0.000 0.899 201 V CB 1.305 33.067 31.823 -0.103 0.000 1.006 201 V HN 0.876 nan 8.190 nan 0.000 0.470 202 D N 4.709 125.047 120.400 -0.104 0.000 2.374 202 D HA 0.275 4.867 4.640 -0.080 0.000 0.240 202 D C -0.089 176.155 176.300 -0.093 0.000 1.229 202 D CA 0.015 53.923 54.000 -0.154 0.000 0.895 202 D CB 0.097 40.836 40.800 -0.102 0.000 1.046 202 D HN 0.814 nan 8.370 nan 0.000 0.498 203 H N 1.032 120.068 119.070 -0.056 0.000 2.731 203 H HA 0.709 5.217 4.556 -0.080 0.000 0.368 203 H C -2.658 172.639 175.328 -0.051 0.000 1.168 203 H CA -2.273 53.744 56.048 -0.051 0.000 1.181 203 H CB 0.376 30.107 29.762 -0.052 0.000 1.743 203 H HN 0.038 nan 8.280 nan 0.000 0.547 204 P HA 0.161 nan 4.420 nan 0.000 0.271 204 P C -2.595 174.808 177.300 0.171 0.000 1.216 204 P CA -1.266 61.881 63.100 0.078 0.000 0.776 204 P CB 0.115 31.827 31.700 0.021 0.000 0.881 205 P HA 0.013 nan 4.420 nan 0.000 0.262 205 P C 0.033 177.302 177.300 -0.052 0.000 1.182 205 P CA 0.311 63.438 63.100 0.045 0.000 0.761 205 P CB 0.056 31.735 31.700 -0.035 0.000 0.795 206 A N 3.660 126.423 122.820 -0.094 0.000 2.531 206 A HA 0.396 4.668 4.320 -0.080 0.000 0.236 206 A C 0.581 177.851 177.584 -0.524 0.000 1.062 206 A CA 0.492 52.313 52.037 -0.359 0.000 0.760 206 A CB -0.563 18.221 19.000 -0.360 0.000 0.995 206 A HN 0.611 nan 8.150 nan 0.000 0.501 207 T N -0.348 113.779 114.554 -0.711 0.000 2.863 207 T HA 0.754 5.056 4.350 -0.080 0.000 0.285 207 T C -0.660 173.509 174.700 -0.885 0.000 1.009 207 T CA -0.444 61.298 62.100 -0.595 0.000 0.989 207 T CB 1.039 69.725 68.868 -0.303 0.000 1.004 207 T HN 0.369 nan 8.240 nan 0.000 0.455 208 F N 1.002 120.871 119.950 -0.135 0.000 2.576 208 F HA 0.613 5.092 4.527 -0.080 0.000 0.313 208 F C -1.992 173.681 175.800 -0.212 0.000 1.078 208 F CA -2.064 55.828 58.000 -0.180 0.000 0.921 208 F CB 1.200 40.090 39.000 -0.183 0.000 1.232 208 F HN 0.460 nan 8.300 nan 0.000 0.459 209 P HA 0.199 nan 4.420 nan 0.000 0.272 209 P C -2.360 174.787 177.300 -0.256 0.000 1.254 209 P CA -1.191 61.740 63.100 -0.282 0.000 0.795 209 P CB -0.159 31.116 31.700 -0.708 0.000 1.022 210 P HA 0.132 nan 4.420 nan 0.000 0.253 210 P C -0.856 176.501 177.300 0.094 0.000 1.508 210 P CA 0.226 63.330 63.100 0.007 0.000 0.883 210 P CB -0.687 31.064 31.700 0.086 0.000 1.519 211 Y N -3.459 116.848 120.300 0.012 0.000 2.670 211 Y HA 0.694 5.196 4.550 -0.080 0.000 0.334 211 Y C -1.051 174.829 175.900 -0.034 0.000 1.185 211 Y CA -1.576 56.524 58.100 0.001 0.000 1.053 211 Y CB 0.656 39.120 38.460 0.007 0.000 1.298 211 Y HN -0.325 nan 8.280 nan 0.000 0.459 212 D N 0.813 121.312 120.400 0.165 0.000 2.342 212 D HA 0.600 5.192 4.640 -0.080 0.000 0.243 212 D C -1.252 175.037 176.300 -0.018 0.000 1.019 212 D CA -0.471 53.501 54.000 -0.047 0.000 0.864 212 D CB 3.138 43.888 40.800 -0.084 0.000 1.315 212 D HN 0.423 nan 8.370 nan 0.000 0.468 213 V N 1.848 121.598 119.914 -0.272 0.000 2.604 213 V HA 0.520 4.592 4.120 -0.080 0.000 0.305 213 V C -0.928 174.845 176.094 -0.536 0.000 1.043 213 V CA -0.662 61.520 62.300 -0.197 0.000 0.888 213 V CB 1.475 33.274 31.823 -0.041 0.000 0.995 213 V HN 0.388 nan 8.190 nan 0.000 0.429 214 F N 3.013 122.989 119.950 0.044 0.000 2.556 214 F HA 0.692 5.171 4.527 -0.080 0.000 0.314 214 F C -1.844 173.967 175.800 0.018 0.000 1.106 214 F CA -1.982 56.035 58.000 0.028 0.000 0.911 214 F CB 1.208 40.230 39.000 0.037 0.000 1.190 214 F HN 0.360 nan 8.300 nan 0.000 0.448 215 P HA 0.138 nan 4.420 nan 0.000 0.269 215 P C -0.552 176.763 177.300 0.025 0.000 1.215 215 P CA -0.403 62.789 63.100 0.154 0.000 0.780 215 P CB 0.761 32.505 31.700 0.073 0.000 0.898 216 V N 1.647 121.562 119.914 0.001 0.000 2.673 216 V HA -0.007 4.065 4.120 -0.080 0.000 0.303 216 V C -0.009 175.960 176.094 -0.208 0.000 1.046 216 V CA 0.027 62.235 62.300 -0.153 0.000 1.126 216 V CB 0.314 32.085 31.823 -0.088 0.000 0.934 216 V HN 0.584 nan 8.190 nan 0.000 0.487 217 D N 7.753 128.032 120.400 -0.201 0.000 2.396 217 D HA 0.428 5.021 4.640 -0.080 0.000 0.225 217 D C -1.665 174.498 176.300 -0.228 0.000 1.121 217 D CA -2.278 51.614 54.000 -0.180 0.000 0.853 217 D CB 1.892 42.633 40.800 -0.099 0.000 1.043 217 D HN 0.367 nan 8.370 nan 0.000 0.500 218 P HA -0.109 nan 4.420 nan 0.000 0.219 218 P C 1.006 178.260 177.300 -0.075 0.000 1.146 218 P CA 1.003 63.908 63.100 -0.325 0.000 0.808 218 P CB 0.171 31.683 31.700 -0.312 0.000 0.779 219 A N 0.131 122.910 122.820 -0.069 0.000 2.070 219 A HA -0.184 4.088 4.320 -0.080 0.000 0.220 219 A C 2.018 179.598 177.584 -0.008 0.000 1.159 219 A CA 1.204 53.224 52.037 -0.029 0.000 0.656 219 A CB -0.907 18.073 19.000 -0.035 0.000 0.800 219 A HN 0.194 nan 8.150 nan 0.000 0.453 220 R N -0.692 119.816 120.500 0.014 0.000 2.310 220 R HA 0.081 4.373 4.340 -0.080 0.000 0.202 220 R C -0.329 176.057 176.300 0.144 0.000 0.933 220 R CA 0.399 56.534 56.100 0.059 0.000 1.054 220 R CB -0.054 30.307 30.300 0.102 0.000 0.985 220 R HN 0.275 nan 8.270 nan 0.000 0.489 221 T N 2.610 117.260 114.554 0.159 0.000 2.824 221 T HA 0.296 4.598 4.350 -0.080 0.000 0.280 221 T C -2.496 172.259 174.700 0.092 0.000 0.995 221 T CA -1.721 60.508 62.100 0.215 0.000 1.009 221 T CB 2.011 71.116 68.868 0.395 0.000 0.955 221 T HN -0.156 nan 8.240 nan 0.000 0.452 222 P HA 0.121 nan 4.420 nan 0.000 0.264 222 P C 0.647 177.949 177.300 0.002 0.000 1.183 222 P CA -0.054 62.931 63.100 -0.191 0.000 0.763 222 P CB 0.352 31.658 31.700 -0.657 0.000 0.807 223 A N 7.002 129.835 122.820 0.021 0.000 1.929 223 A HA -0.206 4.066 4.320 -0.080 0.000 0.221 223 A C -0.297 177.421 177.584 0.223 0.000 1.211 223 A CA 2.072 54.185 52.037 0.126 0.000 0.657 223 A CB -2.552 16.496 19.000 0.080 0.000 0.827 223 A HN 0.533 nan 8.150 nan 0.000 0.462 224 P HA 0.096 nan 4.420 nan 0.000 0.226 224 P C 1.095 178.465 177.300 0.116 0.000 1.153 224 P CA 1.575 64.676 63.100 0.002 0.000 0.777 224 P CB -0.182 31.344 31.700 -0.289 0.000 0.794 225 G N -1.121 107.726 108.800 0.077 0.000 2.213 225 G HA2 -0.202 3.710 3.960 -0.080 0.000 0.226 225 G HA3 -0.202 3.710 3.960 -0.080 0.000 0.226 225 G C 0.384 175.253 174.900 -0.052 0.000 0.992 225 G CA 0.265 45.224 45.100 -0.236 0.000 0.632 225 G HN 0.576 nan 8.290 nan 0.000 0.511 226 T N -0.392 114.213 114.554 0.085 0.000 2.904 226 T HA 0.685 4.987 4.350 -0.080 0.000 0.290 226 T C 1.475 176.323 174.700 0.247 0.000 1.018 226 T CA -0.171 62.040 62.100 0.185 0.000 1.075 226 T CB 1.835 70.861 68.868 0.264 0.000 0.986 226 T HN 0.231 nan 8.240 nan 0.000 0.523 227 L N 0.855 122.226 121.223 0.246 0.000 2.554 227 L HA 0.243 4.535 4.340 -0.080 0.000 0.225 227 L C 0.955 177.981 176.870 0.260 0.000 1.104 227 L CA -0.114 54.857 54.840 0.219 0.000 0.866 227 L CB 0.019 42.185 42.059 0.178 0.000 1.047 227 L HN 0.936 nan 8.230 nan 0.000 0.468 228 S N -2.312 113.522 115.700 0.224 0.000 2.550 228 S HA 0.325 4.747 4.470 -0.080 0.000 0.270 228 S C -0.603 173.922 174.600 -0.125 0.000 1.145 228 S CA -0.679 57.561 58.200 0.066 0.000 0.852 228 S CB 1.955 65.186 63.200 0.052 0.000 1.119 228 S HN -0.056 nan 8.310 nan 0.000 0.465 229 S N 0.661 116.175 115.700 -0.309 0.000 2.531 229 S HA 0.520 4.942 4.470 -0.080 0.000 0.279 229 S C 0.891 175.392 174.600 -0.166 0.000 1.305 229 S CA -0.051 57.946 58.200 -0.338 0.000 1.058 229 S CB 0.357 63.352 63.200 -0.342 0.000 0.899 229 S HN 1.428 nan 8.310 nan 0.000 0.493 230 A N 4.633 127.334 122.820 -0.198 0.000 2.415 230 A HA 0.257 4.529 4.320 -0.080 0.000 0.248 230 A C 1.708 179.204 177.584 -0.147 0.000 1.299 230 A CA -0.094 51.863 52.037 -0.134 0.000 0.899 230 A CB -0.294 18.630 19.000 -0.127 0.000 0.997 230 A HN 0.961 nan 8.150 nan 0.000 0.506 231 K N 0.593 120.900 120.400 -0.154 0.000 2.059 231 K HA -0.204 4.068 4.320 -0.080 0.000 0.212 231 K C 1.645 178.199 176.600 -0.077 0.000 1.050 231 K CA 2.225 58.441 56.287 -0.117 0.000 0.927 231 K CB -0.227 32.210 32.500 -0.104 0.000 0.714 231 K HN 0.529 nan 8.250 nan 0.000 0.447 232 T N -1.754 112.761 114.554 -0.065 0.000 3.219 232 T HA 0.374 4.677 4.350 -0.080 0.000 0.249 232 T C 0.412 175.086 174.700 -0.043 0.000 1.099 232 T CA -0.071 62.000 62.100 -0.048 0.000 0.988 232 T CB 0.115 68.955 68.868 -0.046 0.000 0.999 232 T HN 0.280 nan 8.240 nan 0.000 0.550 233 A N 1.808 124.604 122.820 -0.039 0.000 2.483 233 A HA 0.579 4.852 4.320 -0.080 0.000 0.238 233 A C 0.661 178.234 177.584 -0.018 0.000 1.070 233 A CA -0.158 51.866 52.037 -0.021 0.000 0.770 233 A CB 0.054 19.057 19.000 0.005 0.000 1.008 233 A HN 0.974 nan 8.150 nan 0.000 0.497 234 S N 0.712 116.401 115.700 -0.018 0.000 2.550 234 S HA 0.462 4.884 4.470 -0.080 0.000 0.270 234 S C 0.626 175.213 174.600 -0.021 0.000 1.145 234 S CA -0.207 57.983 58.200 -0.017 0.000 0.852 234 S CB 1.312 64.500 63.200 -0.020 0.000 1.119 234 S HN 0.967 nan 8.310 nan 0.000 0.465 235 R N 0.773 121.262 120.500 -0.019 0.000 2.105 235 R HA -0.143 4.149 4.340 -0.080 0.000 0.239 235 R C 1.058 177.340 176.300 -0.031 0.000 1.135 235 R CA 2.284 58.368 56.100 -0.028 0.000 0.967 235 R CB -0.534 29.752 30.300 -0.025 0.000 0.861 235 R HN 0.755 nan 8.270 nan 0.000 0.442 236 E N 0.909 121.094 120.200 -0.024 0.000 2.051 236 E HA -0.143 4.159 4.350 -0.080 0.000 0.192 236 E C 1.941 178.528 176.600 -0.021 0.000 0.991 236 E CA 1.635 58.022 56.400 -0.021 0.000 0.799 236 E CB -0.083 29.607 29.700 -0.015 0.000 0.748 236 E HN 0.379 nan 8.360 nan 0.000 0.449 237 K N -0.176 120.210 120.400 -0.024 0.000 2.103 237 K HA -0.085 4.187 4.320 -0.080 0.000 0.207 237 K C 2.190 178.767 176.600 -0.037 0.000 1.048 237 K CA 1.204 57.476 56.287 -0.024 0.000 0.930 237 K CB -0.430 32.050 32.500 -0.033 0.000 0.716 237 K HN 0.250 nan 8.250 nan 0.000 0.444 238 G N 1.516 110.284 108.800 -0.053 0.000 2.418 238 G HA2 -0.252 3.660 3.960 -0.080 0.000 0.217 238 G HA3 -0.252 3.660 3.960 -0.080 0.000 0.217 238 G C 1.305 176.166 174.900 -0.065 0.000 1.158 238 G CA 0.587 45.641 45.100 -0.078 0.000 0.771 238 G HN 0.189 nan 8.290 nan 0.000 0.545 239 E N -0.007 120.165 120.200 -0.047 0.000 2.150 239 E HA -0.073 4.229 4.350 -0.080 0.000 0.193 239 E C 2.471 179.061 176.600 -0.017 0.000 0.985 239 E CA 0.481 56.859 56.400 -0.037 0.000 0.814 239 E CB -0.308 29.373 29.700 -0.032 0.000 0.752 239 E HN 0.389 nan 8.360 nan 0.000 0.466 240 L N 1.034 122.253 121.223 -0.006 0.000 2.005 240 L HA -0.107 4.185 4.340 -0.080 0.000 0.207 240 L C 2.213 179.108 176.870 0.042 0.000 1.072 240 L CA 1.384 56.236 54.840 0.020 0.000 0.744 240 L CB -0.589 41.486 42.059 0.027 0.000 0.895 240 L HN 0.021 nan 8.230 nan 0.000 0.433 241 I N -1.090 119.498 120.570 0.031 0.000 2.163 241 I HA -0.320 3.803 4.170 -0.080 0.000 0.243 241 I C 2.398 178.553 176.117 0.063 0.000 1.085 241 I CA 1.309 62.648 61.300 0.065 0.000 1.347 241 I CB -0.440 37.513 38.000 -0.079 0.000 1.044 241 I HN 0.319 nan 8.210 nan 0.000 0.408 242 L N 0.995 122.219 121.223 0.001 0.000 2.013 242 L HA -0.261 4.031 4.340 -0.080 0.000 0.212 242 L C 2.450 179.325 176.870 0.010 0.000 1.073 242 L CA 2.072 56.907 54.840 -0.008 0.000 0.753 242 L CB -0.653 41.378 42.059 -0.047 0.000 0.890 242 L HN 0.210 nan 8.230 nan 0.000 0.432 243 E N -1.133 119.076 120.200 0.014 0.000 2.106 243 E HA -0.142 4.160 4.350 -0.080 0.000 0.192 243 E C 2.082 178.706 176.600 0.040 0.000 0.984 243 E CA 1.482 57.892 56.400 0.016 0.000 0.806 243 E CB -0.290 29.418 29.700 0.014 0.000 0.750 243 E HN 0.328 nan 8.360 nan 0.000 0.458 244 V N -0.279 119.679 119.914 0.073 0.000 2.307 244 V HA -0.310 3.762 4.120 -0.080 0.000 0.245 244 V C 2.484 178.653 176.094 0.125 0.000 1.045 244 V CA 1.714 64.080 62.300 0.109 0.000 1.024 244 V CB -0.455 31.457 31.823 0.150 0.000 0.651 244 V HN 0.477 nan 8.190 nan 0.000 0.449 245 C N -0.708 118.671 119.300 0.132 0.000 2.436 245 C HA -0.117 4.295 4.460 -0.080 0.000 0.277 245 C C 2.738 177.703 174.990 -0.042 0.000 1.241 245 C CA 0.983 60.062 59.018 0.101 0.000 1.721 245 C CB -0.833 27.009 27.740 0.171 0.000 2.043 245 C HN 0.430 nan 8.230 nan 0.000 0.472 246 V N 0.668 120.563 119.914 -0.031 0.000 2.287 246 V HA -0.276 3.796 4.120 -0.080 0.000 0.248 246 V C 2.518 178.573 176.094 -0.065 0.000 1.053 246 V CA 2.426 64.685 62.300 -0.068 0.000 1.027 246 V CB -0.892 30.902 31.823 -0.049 0.000 0.646 246 V HN 0.550 nan 8.190 nan 0.000 0.447 247 Q N 0.729 120.517 119.800 -0.020 0.000 2.050 247 Q HA -0.104 4.188 4.340 -0.080 0.000 0.202 247 Q C 2.178 178.181 176.000 0.005 0.000 0.980 247 Q CA 2.311 58.112 55.803 -0.002 0.000 0.840 247 Q CB -0.983 27.770 28.738 0.025 0.000 0.898 247 Q HN 0.560 nan 8.270 nan 0.000 0.424 248 G N 0.254 109.077 108.800 0.038 0.000 2.418 248 G HA2 -0.195 3.717 3.960 -0.080 0.000 0.217 248 G HA3 -0.195 3.717 3.960 -0.080 0.000 0.217 248 G C 1.449 176.329 174.900 -0.033 0.000 1.158 248 G CA 0.935 46.123 45.100 0.146 0.000 0.771 248 G HN 0.414 nan 8.290 nan 0.000 0.545 249 I N 1.310 121.616 120.570 -0.440 0.000 2.252 249 I HA -0.110 4.012 4.170 -0.080 0.000 0.245 249 I C 3.272 179.251 176.117 -0.230 0.000 1.102 249 I CA 0.853 61.765 61.300 -0.647 0.000 1.385 249 I CB -0.173 37.410 38.000 -0.696 0.000 1.064 249 I HN 0.233 nan 8.210 nan 0.000 0.414 250 A N 0.590 123.326 122.820 -0.139 0.000 1.902 250 A HA -0.243 4.029 4.320 -0.080 0.000 0.217 250 A C 1.949 179.517 177.584 -0.027 0.000 1.181 250 A CA 2.101 54.097 52.037 -0.067 0.000 0.623 250 A CB -0.575 18.395 19.000 -0.050 0.000 0.818 250 A HN 0.334 nan 8.150 nan 0.000 0.443 251 D N 0.037 120.434 120.400 -0.005 0.000 2.117 251 D HA -0.040 4.552 4.640 -0.080 0.000 0.197 251 D C 2.267 178.587 176.300 0.032 0.000 0.987 251 D CA 1.538 55.551 54.000 0.023 0.000 0.829 251 D CB -0.491 40.337 40.800 0.047 0.000 0.961 251 D HN 0.415 nan 8.370 nan 0.000 0.460 252 A N 0.785 123.644 122.820 0.065 0.000 1.902 252 A HA -0.146 4.126 4.320 -0.080 0.000 0.217 252 A C 2.380 179.958 177.584 -0.011 0.000 1.181 252 A CA 0.991 53.074 52.037 0.076 0.000 0.623 252 A CB -0.736 18.405 19.000 0.235 0.000 0.818 252 A HN 0.211 nan 8.150 nan 0.000 0.443 253 I N -1.125 119.436 120.570 -0.015 0.000 2.315 253 I HA -0.245 3.877 4.170 -0.080 0.000 0.248 253 I C 2.726 178.856 176.117 0.022 0.000 1.117 253 I CA 1.277 62.577 61.300 -0.000 0.000 1.404 253 I CB -0.348 37.691 38.000 0.064 0.000 1.071 253 I HN 0.274 nan 8.210 nan 0.000 0.419 254 R N 0.525 121.036 120.500 0.018 0.000 2.096 254 R HA -0.206 4.086 4.340 -0.080 0.000 0.235 254 R C 2.234 178.536 176.300 0.002 0.000 1.127 254 R CA 1.490 57.604 56.100 0.023 0.000 0.968 254 R CB -0.248 30.060 30.300 0.013 0.000 0.861 254 R HN 0.428 nan 8.270 nan 0.000 0.440 255 E N 0.527 120.714 120.200 -0.023 0.000 2.072 255 E HA -0.169 4.133 4.350 -0.080 0.000 0.190 255 E C 1.443 177.988 176.600 -0.091 0.000 0.982 255 E CA 0.938 57.313 56.400 -0.041 0.000 0.803 255 E CB 0.284 29.964 29.700 -0.033 0.000 0.755 255 E HN 0.203 nan 8.360 nan 0.000 0.453 256 E N -0.385 119.701 120.200 -0.190 0.000 2.158 256 E HA -0.055 4.248 4.350 -0.080 0.000 0.191 256 E C -0.048 176.295 176.600 -0.429 0.000 0.982 256 E CA 0.566 56.732 56.400 -0.390 0.000 0.823 256 E CB 0.193 29.508 29.700 -0.642 0.000 0.766 256 E HN 0.206 nan 8.360 nan 0.000 0.468 257 F N 1.562 121.497 119.950 -0.026 0.000 2.449 257 F HA 0.322 4.806 4.527 -0.071 0.000 0.329 257 F C -2.217 173.562 175.800 -0.036 0.000 1.245 257 F CA -3.508 54.468 58.000 -0.040 0.000 1.193 257 F CB 0.738 39.706 39.000 -0.053 0.000 1.425 257 F HN -0.237 nan 8.300 nan 0.000 0.544 258 P HA 0.197 nan 4.420 nan 0.000 0.271 258 P C -2.079 175.250 177.300 0.049 0.000 1.218 258 P CA -0.836 62.300 63.100 0.059 0.000 0.780 258 P CB 0.170 31.889 31.700 0.032 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.007 0.000 0.800 259 P CB 0.000 31.700 31.700 0.001 0.000 0.726