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_A 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 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 4 S N 0.808 116.535 115.700 0.044 0.000 2.554 4 S HA -0.010 4.459 4.470 -0.001 0.000 0.290 4 S C 1.162 175.777 174.600 0.025 0.000 1.309 4 S CA 0.106 58.353 58.200 0.078 0.000 1.047 4 S CB 0.466 63.752 63.200 0.144 0.000 0.828 4 S HN 0.540 nan 8.310 nan 0.000 0.509 5 V N 2.770 122.650 119.914 -0.056 0.000 3.647 5 V HA 0.458 4.577 4.120 -0.001 0.000 0.279 5 V C -0.003 175.938 176.094 -0.255 0.000 1.314 5 V CA -0.060 62.127 62.300 -0.188 0.000 1.125 5 V CB -0.971 30.670 31.823 -0.304 0.000 0.907 5 V HN 0.621 nan 8.190 nan 0.000 0.434 6 F N 0.032 119.998 119.950 0.026 0.000 2.405 6 F HA 0.509 5.036 4.527 -0.001 0.000 0.355 6 F C 1.495 177.320 175.800 0.042 0.000 1.121 6 F CA -0.249 57.769 58.000 0.030 0.000 1.112 6 F CB 1.771 40.782 39.000 0.019 0.000 1.126 6 F HN -0.193 nan 8.300 nan 0.000 0.481 7 V N 3.418 123.462 119.914 0.215 0.000 2.317 7 V HA -0.319 3.800 4.120 -0.001 0.000 0.251 7 V C 2.349 178.503 176.094 0.101 0.000 1.065 7 V CA 2.462 64.854 62.300 0.154 0.000 1.049 7 V CB -1.119 30.767 31.823 0.105 0.000 0.651 7 V HN 1.070 nan 8.190 nan 0.000 0.450 8 G N -0.932 107.936 108.800 0.114 0.000 2.470 8 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 8 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 8 G C 1.336 176.269 174.900 0.057 0.000 1.121 8 G CA 0.656 45.790 45.100 0.057 0.000 0.766 8 G HN 0.615 nan 8.290 nan 0.000 0.553 9 E N -0.562 119.698 120.200 0.100 0.000 2.479 9 E HA 0.242 4.592 4.350 -0.001 0.000 0.193 9 E C 0.326 176.973 176.600 0.077 0.000 1.049 9 E CA -0.354 56.095 56.400 0.082 0.000 0.870 9 E CB 0.283 30.051 29.700 0.114 0.000 0.944 9 E HN 0.333 nan 8.360 nan 0.000 0.492 10 L N 1.048 122.322 121.223 0.086 0.000 2.375 10 L HA 0.278 4.617 4.340 -0.001 0.000 0.268 10 L C 0.881 177.791 176.870 0.067 0.000 1.058 10 L CA -0.808 54.079 54.840 0.078 0.000 0.803 10 L CB 1.300 43.430 42.059 0.118 0.000 1.212 10 L HN -0.000 nan 8.230 nan 0.000 0.451 11 T N -3.139 111.440 114.554 0.042 0.000 2.849 11 T HA 0.050 4.399 4.350 -0.001 0.000 0.284 11 T C 1.212 175.960 174.700 0.081 0.000 1.004 11 T CA -0.653 61.467 62.100 0.033 0.000 1.021 11 T CB 0.894 69.718 68.868 -0.072 0.000 1.013 11 T HN 0.811 nan 8.240 nan 0.000 0.527 12 W N 1.054 122.364 121.300 0.017 0.000 2.374 12 W HA -0.024 4.636 4.660 -0.000 0.000 0.288 12 W C 1.069 177.630 176.519 0.070 0.000 1.218 12 W CA 0.529 57.891 57.345 0.029 0.000 1.245 12 W CB -0.755 28.698 29.460 -0.012 0.000 1.126 12 W HN 0.484 nan 8.180 nan 0.000 0.545 13 K N 1.398 121.388 120.400 -0.684 0.000 2.057 13 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 13 K C 1.838 178.299 176.600 -0.232 0.000 1.050 13 K CA 1.827 57.716 56.287 -0.664 0.000 0.935 13 K CB -0.611 31.438 32.500 -0.752 0.000 0.715 13 K HN 0.356 nan 8.250 nan 0.000 0.439 14 E N -0.223 119.897 120.200 -0.134 0.000 2.051 14 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 14 E C 1.994 178.604 176.600 0.017 0.000 0.991 14 E CA 1.117 57.488 56.400 -0.049 0.000 0.799 14 E CB -0.274 29.416 29.700 -0.018 0.000 0.748 14 E HN 0.287 nan 8.360 nan 0.000 0.449 15 Y N 1.879 122.160 120.300 -0.032 0.000 2.145 15 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 15 Y C 2.291 178.190 175.900 -0.001 0.000 1.145 15 Y CA 2.045 60.143 58.100 -0.003 0.000 1.148 15 Y CB -0.078 38.394 38.460 0.020 0.000 0.981 15 Y HN -0.006 nan 8.280 nan 0.000 0.507 16 E N 0.061 120.307 120.200 0.076 0.000 2.097 16 E HA -0.276 4.073 4.350 -0.001 0.000 0.196 16 E C 2.254 178.800 176.600 -0.090 0.000 1.000 16 E CA 1.297 57.704 56.400 0.011 0.000 0.804 16 E CB -0.371 29.419 29.700 0.151 0.000 0.740 16 E HN 0.582 nan 8.360 nan 0.000 0.454 17 A N 1.258 124.025 122.820 -0.089 0.000 1.902 17 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 17 A C 2.160 179.675 177.584 -0.115 0.000 1.181 17 A CA 1.207 53.189 52.037 -0.091 0.000 0.623 17 A CB -0.391 18.558 19.000 -0.085 0.000 0.818 17 A HN 0.126 nan 8.150 nan 0.000 0.443 18 R N -0.440 119.969 120.500 -0.152 0.000 2.092 18 R HA -0.054 4.286 4.340 -0.001 0.000 0.231 18 R C 2.069 178.243 176.300 -0.211 0.000 1.119 18 R CA 1.397 57.396 56.100 -0.168 0.000 0.970 18 R CB -1.137 29.064 30.300 -0.165 0.000 0.864 18 R HN 0.446 nan 8.270 nan 0.000 0.440 19 V N 1.103 120.833 119.914 -0.306 0.000 2.453 19 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 19 V C 2.471 178.481 176.094 -0.140 0.000 1.048 19 V CA 1.587 63.732 62.300 -0.258 0.000 1.049 19 V CB -0.761 30.867 31.823 -0.325 0.000 0.672 19 V HN 0.272 nan 8.190 nan 0.000 0.457 20 A N 0.212 122.966 122.820 -0.110 0.000 2.019 20 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 20 A C 2.399 179.946 177.584 -0.061 0.000 1.164 20 A CA 1.733 53.733 52.037 -0.063 0.000 0.644 20 A CB -0.618 18.355 19.000 -0.045 0.000 0.805 20 A HN 0.566 nan 8.150 nan 0.000 0.449 21 A N -1.805 120.969 122.820 -0.076 0.000 2.024 21 A HA 0.247 4.566 4.320 -0.001 0.000 0.220 21 A C 2.212 179.760 177.584 -0.060 0.000 1.164 21 A CA 1.920 53.918 52.037 -0.064 0.000 0.643 21 A CB -0.823 18.134 19.000 -0.071 0.000 0.806 21 A HN 1.862 nan 8.150 nan 0.000 0.451 22 G N -0.795 107.963 108.800 -0.071 0.000 2.259 22 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 22 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 22 G C 0.200 175.054 174.900 -0.076 0.000 1.001 22 G CA 0.790 45.852 45.100 -0.063 0.000 0.627 22 G HN 0.974 nan 8.290 nan 0.000 0.501 23 D N -0.206 120.142 120.400 -0.086 0.000 2.650 23 D HA 0.385 5.024 4.640 -0.001 0.000 0.265 23 D C 0.577 176.795 176.300 -0.137 0.000 1.339 23 D CA -0.031 53.911 54.000 -0.095 0.000 0.816 23 D CB -0.716 40.052 40.800 -0.054 0.000 1.091 23 D HN 0.429 nan 8.370 nan 0.000 0.483 24 C N 1.091 120.296 119.300 -0.158 0.000 2.633 24 C HA 0.356 4.816 4.460 -0.001 0.000 0.415 24 C C 0.365 175.207 174.990 -0.247 0.000 1.393 24 C CA -0.122 58.790 59.018 -0.177 0.000 1.700 24 C CB -0.585 27.046 27.740 -0.183 0.000 2.541 24 C HN 0.240 nan 8.230 nan 0.000 0.603 25 V N 8.495 128.272 119.914 -0.227 0.000 2.394 25 V HA 0.433 4.552 4.120 -0.001 0.000 0.282 25 V C 0.210 176.200 176.094 -0.174 0.000 1.031 25 V CA -0.256 61.864 62.300 -0.300 0.000 0.881 25 V CB 1.359 33.044 31.823 -0.232 0.000 0.982 25 V HN 0.731 nan 8.190 nan 0.000 0.451 26 L N 5.614 126.741 121.223 -0.160 0.000 2.334 26 L HA 0.692 5.032 4.340 -0.001 0.000 0.273 26 L C -0.363 176.498 176.870 -0.014 0.000 1.013 26 L CA -0.511 54.307 54.840 -0.035 0.000 0.816 26 L CB 1.914 43.999 42.059 0.044 0.000 1.278 26 L HN 0.487 nan 8.230 nan 0.000 0.431 27 M N 4.001 123.611 119.600 0.017 0.000 2.395 27 M HA 0.460 4.939 4.480 -0.001 0.000 0.307 27 M C -1.445 174.891 176.300 0.059 0.000 1.091 27 M CA -0.646 54.673 55.300 0.030 0.000 0.919 27 M CB 2.874 35.472 32.600 -0.003 0.000 1.662 27 M HN 0.272 nan 8.290 nan 0.000 0.440 28 L N 5.391 126.658 121.223 0.073 0.000 2.377 28 L HA 0.648 4.987 4.340 -0.001 0.000 0.270 28 L C -2.706 174.215 176.870 0.085 0.000 0.991 28 L CA -1.544 53.348 54.840 0.087 0.000 0.851 28 L CB 1.493 43.609 42.059 0.095 0.000 1.218 28 L HN 0.287 nan 8.230 nan 0.000 0.420 29 P HA 0.247 nan 4.420 nan 0.000 0.276 29 P C -1.207 176.154 177.300 0.100 0.000 1.230 29 P CA -0.096 63.057 63.100 0.089 0.000 0.776 29 P CB 1.174 32.926 31.700 0.087 0.000 0.888 30 V N 3.428 123.415 119.914 0.121 0.000 2.380 30 V HA 0.626 4.745 4.120 -0.001 0.000 0.286 30 V C 0.766 176.969 176.094 0.181 0.000 1.015 30 V CA -0.174 62.210 62.300 0.140 0.000 0.834 30 V CB 1.164 33.075 31.823 0.147 0.000 1.009 30 V HN 0.772 nan 8.190 nan 0.000 0.428 31 G N 2.944 111.832 108.800 0.147 0.000 3.247 31 G HA2 0.975 4.934 3.960 -0.001 0.000 0.163 31 G HA3 0.975 4.934 3.960 -0.001 0.000 0.163 31 G C -0.495 174.454 174.900 0.081 0.000 1.206 31 G CA -0.150 45.043 45.100 0.155 0.000 0.918 31 G HN 1.275 nan 8.290 nan 0.000 0.625 32 A N -1.873 120.925 122.820 -0.036 0.000 2.583 32 A HA 0.555 4.875 4.320 -0.001 0.000 0.292 32 A C -2.199 175.287 177.584 -0.163 0.000 1.045 32 A CA -0.468 51.454 52.037 -0.191 0.000 0.672 32 A CB 1.268 19.887 19.000 -0.635 0.000 1.283 32 A HN 1.428 nan 8.150 nan 0.000 0.419 33 L N 1.110 122.232 121.223 -0.169 0.000 2.294 33 L HA 0.817 5.157 4.340 -0.001 0.000 0.283 33 L C -0.218 176.642 176.870 -0.016 0.000 1.015 33 L CA 0.298 55.071 54.840 -0.112 0.000 0.831 33 L CB 0.833 42.796 42.059 -0.161 0.000 1.217 33 L HN 0.807 nan 8.230 nan 0.000 0.420 34 E N 2.743 122.984 120.200 0.068 0.000 2.352 34 E HA 0.304 4.654 4.350 -0.001 0.000 0.280 34 E C -1.406 175.311 176.600 0.195 0.000 0.930 34 E CA -0.818 55.644 56.400 0.103 0.000 0.765 34 E CB 1.458 31.214 29.700 0.093 0.000 1.219 34 E HN 0.662 nan 8.360 nan 0.000 0.434 35 Q N 2.156 121.994 119.800 0.063 0.000 2.333 35 Q HA 0.064 4.404 4.340 -0.001 0.000 0.299 35 Q C -0.990 174.998 176.000 -0.020 0.000 1.067 35 Q CA 0.923 56.737 55.803 0.019 0.000 0.943 35 Q CB 0.324 28.975 28.738 -0.145 0.000 1.233 35 Q HN 0.522 nan 8.270 nan 0.000 0.401 36 H N 1.917 120.947 119.070 -0.066 0.000 2.716 36 H HA 0.481 5.037 4.556 -0.001 0.000 0.230 36 H C 0.260 175.476 175.328 -0.187 0.000 1.401 36 H CA 0.389 56.327 56.048 -0.184 0.000 1.168 36 H CB 0.659 30.304 29.762 -0.194 0.000 1.935 36 H HN 1.120 nan 8.280 nan 0.000 0.538 37 G N -0.335 108.461 108.800 -0.007 0.000 2.693 37 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.226 37 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.226 37 G C 0.492 175.554 174.900 0.271 0.000 1.354 37 G CA 0.018 45.212 45.100 0.156 0.000 0.873 37 G HN 0.651 nan 8.290 nan 0.000 0.562 38 H N 0.386 119.557 119.070 0.169 0.000 2.535 38 H HA -0.008 4.547 4.556 -0.001 0.000 0.273 38 H C 2.017 177.422 175.328 0.130 0.000 0.983 38 H CA 1.060 57.189 56.048 0.135 0.000 1.238 38 H CB 0.188 30.037 29.762 0.145 0.000 1.412 38 H HN 0.662 nan 8.280 nan 0.000 0.562 39 H N -1.094 118.072 119.070 0.160 0.000 2.652 39 H HA 0.272 4.827 4.556 -0.001 0.000 0.274 39 H C 0.347 175.716 175.328 0.068 0.000 1.021 39 H CA -0.142 55.963 56.048 0.095 0.000 1.187 39 H CB 0.479 30.283 29.762 0.070 0.000 1.505 39 H HN 0.192 nan 8.280 nan 0.000 0.530 40 M N 1.532 120.909 119.600 -0.373 0.000 2.575 40 M HA 0.395 4.874 4.480 -0.001 0.000 0.284 40 M C -0.478 175.734 176.300 -0.146 0.000 1.253 40 M CA -0.780 54.344 55.300 -0.292 0.000 0.861 40 M CB 2.593 34.909 32.600 -0.474 0.000 1.733 40 M HN 0.286 nan 8.290 nan 0.000 0.462 41 C N 1.090 120.321 119.300 -0.115 0.000 2.560 41 C HA 0.422 4.881 4.460 -0.001 0.000 0.334 41 C C 1.222 176.160 174.990 -0.087 0.000 1.404 41 C CA -0.528 58.440 59.018 -0.084 0.000 2.410 41 C CB 0.047 27.733 27.740 -0.089 0.000 2.268 41 C HN 1.014 nan 8.230 nan 0.000 0.673 42 M N 1.440 121.010 119.600 -0.049 0.000 2.441 42 M HA 0.064 4.544 4.480 -0.001 0.000 0.244 42 M C 1.521 177.791 176.300 -0.049 0.000 1.122 42 M CA 0.496 55.803 55.300 0.013 0.000 1.041 42 M CB -0.624 31.997 32.600 0.035 0.000 1.438 42 M HN 0.923 nan 8.290 nan 0.000 0.484 43 N N -0.116 118.509 118.700 -0.125 0.000 2.268 43 N HA 0.041 4.781 4.740 -0.001 0.000 0.204 43 N C 1.014 176.426 175.510 -0.163 0.000 1.124 43 N CA -0.231 52.733 53.050 -0.145 0.000 0.838 43 N CB 0.243 38.633 38.487 -0.162 0.000 0.994 43 N HN -0.004 nan 8.380 nan 0.000 0.489 44 V N 1.702 121.463 119.914 -0.255 0.000 2.278 44 V HA -0.292 3.828 4.120 -0.001 0.000 0.251 44 V C 1.522 177.589 176.094 -0.046 0.000 1.062 44 V CA 2.040 64.188 62.300 -0.253 0.000 1.038 44 V CB -0.471 30.978 31.823 -0.623 0.000 0.646 44 V HN 0.383 nan 8.190 nan 0.000 0.447 45 D N -0.756 119.670 120.400 0.043 0.000 2.310 45 D HA -0.066 4.574 4.640 -0.001 0.000 0.212 45 D C 1.878 178.275 176.300 0.161 0.000 0.965 45 D CA 0.748 54.890 54.000 0.236 0.000 0.879 45 D CB 0.056 41.062 40.800 0.343 0.000 0.921 45 D HN 0.381 nan 8.370 nan 0.000 0.510 46 V N 0.206 120.144 119.914 0.040 0.000 2.492 46 V HA -0.049 4.071 4.120 -0.001 0.000 0.241 46 V C 2.525 178.614 176.094 -0.008 0.000 1.041 46 V CA 0.505 62.809 62.300 0.007 0.000 1.057 46 V CB -0.248 31.536 31.823 -0.065 0.000 0.711 46 V HN 0.144 nan 8.190 nan 0.000 0.468 47 L N -0.335 120.854 121.223 -0.058 0.000 2.042 47 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 47 L C 2.431 179.326 176.870 0.043 0.000 1.076 47 L CA 1.671 56.467 54.840 -0.074 0.000 0.749 47 L CB -0.519 41.405 42.059 -0.225 0.000 0.893 47 L HN 0.315 nan 8.230 nan 0.000 0.432 48 L N -0.363 120.881 121.223 0.035 0.000 2.005 48 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 48 L C -0.112 176.605 176.870 -0.256 0.000 1.072 48 L CA 1.221 56.029 54.840 -0.054 0.000 0.744 48 L CB -2.004 40.067 42.059 0.021 0.000 0.895 48 L HN 0.232 nan 8.230 nan 0.000 0.433 49 P HA -0.106 nan 4.420 nan 0.000 0.218 49 P C 1.509 178.763 177.300 -0.076 0.000 1.149 49 P CA 1.389 64.361 63.100 -0.214 0.000 0.817 49 P CB -0.153 31.559 31.700 0.020 0.000 0.785 50 T N 0.213 114.770 114.554 0.005 0.000 2.708 50 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 50 T C 2.054 176.814 174.700 0.099 0.000 1.037 50 T CA 1.766 63.919 62.100 0.088 0.000 1.146 50 T CB -0.845 68.088 68.868 0.108 0.000 0.865 50 T HN 0.078 nan 8.240 nan 0.000 0.435 51 A N 0.957 123.821 122.820 0.073 0.000 1.902 51 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 51 A C 2.579 180.144 177.584 -0.031 0.000 1.181 51 A CA 1.366 53.442 52.037 0.064 0.000 0.623 51 A CB -0.975 18.068 19.000 0.072 0.000 0.818 51 A HN 0.361 nan 8.150 nan 0.000 0.443 52 V N -0.963 118.887 119.914 -0.108 0.000 2.307 52 V HA -0.302 3.818 4.120 -0.001 0.000 0.245 52 V C 2.653 178.681 176.094 -0.109 0.000 1.045 52 V CA 1.941 64.157 62.300 -0.139 0.000 1.024 52 V CB -1.176 30.508 31.823 -0.231 0.000 0.651 52 V HN 0.705 nan 8.190 nan 0.000 0.449 53 C N -0.201 119.046 119.300 -0.088 0.000 2.413 53 C HA -0.207 4.252 4.460 -0.001 0.000 0.276 53 C C 2.830 177.742 174.990 -0.130 0.000 1.236 53 C CA 1.642 60.608 59.018 -0.087 0.000 1.735 53 C CB -0.927 26.786 27.740 -0.045 0.000 2.031 53 C HN 0.601 nan 8.230 nan 0.000 0.474 54 K N 0.452 120.780 120.400 -0.120 0.000 2.044 54 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 54 K C 2.238 178.754 176.600 -0.140 0.000 1.049 54 K CA 1.688 57.857 56.287 -0.196 0.000 0.927 54 K CB -0.188 32.298 32.500 -0.024 0.000 0.713 54 K HN 0.448 nan 8.250 nan 0.000 0.443 55 R N -0.069 120.377 120.500 -0.089 0.000 2.092 55 R HA -0.061 4.278 4.340 -0.001 0.000 0.231 55 R C 2.315 178.564 176.300 -0.086 0.000 1.119 55 R CA 1.159 57.212 56.100 -0.078 0.000 0.970 55 R CB -0.206 30.054 30.300 -0.066 0.000 0.864 55 R HN 0.044 nan 8.270 nan 0.000 0.440 56 V N 0.982 120.838 119.914 -0.098 0.000 2.295 56 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 56 V C 2.406 178.446 176.094 -0.089 0.000 1.049 56 V CA 2.018 64.262 62.300 -0.094 0.000 1.024 56 V CB -0.749 31.010 31.823 -0.107 0.000 0.648 56 V HN 0.425 nan 8.190 nan 0.000 0.447 57 A N -0.380 122.372 122.820 -0.114 0.000 1.908 57 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 57 A C 2.154 179.674 177.584 -0.106 0.000 1.181 57 A CA 2.145 54.108 52.037 -0.123 0.000 0.627 57 A CB -0.566 18.319 19.000 -0.192 0.000 0.818 57 A HN 0.638 nan 8.150 nan 0.000 0.445 58 E N -0.724 119.412 120.200 -0.106 0.000 2.085 58 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 58 E C 2.383 178.948 176.600 -0.058 0.000 0.994 58 E CA 1.243 57.596 56.400 -0.078 0.000 0.801 58 E CB -0.164 29.496 29.700 -0.067 0.000 0.743 58 E HN 0.515 nan 8.360 nan 0.000 0.453 59 R N 0.343 120.809 120.500 -0.056 0.000 2.073 59 R HA -0.046 4.293 4.340 -0.001 0.000 0.229 59 R C 2.491 178.769 176.300 -0.037 0.000 1.120 59 R CA 1.333 57.408 56.100 -0.042 0.000 0.967 59 R CB -0.184 30.091 30.300 -0.042 0.000 0.862 59 R HN 0.354 nan 8.270 nan 0.000 0.436 60 I N -3.830 116.715 120.570 -0.041 0.000 4.018 60 I HA 0.374 4.543 4.170 -0.001 0.000 0.337 60 I C 0.573 176.669 176.117 -0.035 0.000 1.327 60 I CA 0.428 61.710 61.300 -0.030 0.000 1.100 60 I CB 0.829 38.818 38.000 -0.018 0.000 1.025 60 I HN 0.168 nan 8.210 nan 0.000 0.396 61 G N 2.030 110.801 108.800 -0.048 0.000 2.212 61 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.255 61 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.255 61 G C 0.165 175.027 174.900 -0.063 0.000 1.062 61 G CA 0.127 45.195 45.100 -0.053 0.000 0.815 61 G HN 0.930 nan 8.290 nan 0.000 0.497 62 A N -0.925 121.851 122.820 -0.072 0.000 2.261 62 A HA 0.968 5.288 4.320 -0.001 0.000 0.323 62 A C 0.179 177.710 177.584 -0.088 0.000 1.107 62 A CA -0.633 51.357 52.037 -0.079 0.000 0.883 62 A CB 1.059 20.016 19.000 -0.072 0.000 1.251 62 A HN 0.879 nan 8.150 nan 0.000 0.502 63 L N -0.115 121.066 121.223 -0.070 0.000 2.354 63 L HA 0.590 4.929 4.340 -0.001 0.000 0.269 63 L C -1.111 175.730 176.870 -0.048 0.000 1.005 63 L CA -0.989 53.820 54.840 -0.052 0.000 0.819 63 L CB 2.123 44.203 42.059 0.036 0.000 1.311 63 L HN 0.398 nan 8.230 nan 0.000 0.423 64 V N 2.702 122.563 119.914 -0.089 0.000 2.417 64 V HA 0.420 4.540 4.120 -0.001 0.000 0.291 64 V C 0.315 176.486 176.094 0.128 0.000 1.024 64 V CA -0.618 61.660 62.300 -0.037 0.000 0.861 64 V CB 1.598 33.288 31.823 -0.221 0.000 0.985 64 V HN 0.630 nan 8.190 nan 0.000 0.436 65 M N 4.865 124.545 119.600 0.133 0.000 2.247 65 M HA 0.399 4.879 4.480 -0.001 0.000 0.326 65 M C -2.357 174.039 176.300 0.159 0.000 1.134 65 M CA -2.237 53.148 55.300 0.142 0.000 1.136 65 M CB 0.262 32.932 32.600 0.116 0.000 1.454 65 M HN 0.283 nan 8.290 nan 0.000 0.467 66 P HA 0.060 nan 4.420 nan 0.000 0.262 66 P C 0.032 177.380 177.300 0.080 0.000 1.182 66 P CA 0.146 63.297 63.100 0.084 0.000 0.761 66 P CB 0.188 31.917 31.700 0.047 0.000 0.795 67 G N 3.264 112.104 108.800 0.067 0.000 2.527 67 G HA2 0.311 4.270 3.960 -0.001 0.000 0.248 67 G HA3 0.311 4.270 3.960 -0.001 0.000 0.248 67 G C -0.379 174.553 174.900 0.053 0.000 1.231 67 G CA -0.697 44.441 45.100 0.064 0.000 0.838 67 G HN 0.437 nan 8.290 nan 0.000 0.570 68 L N 2.023 123.288 121.223 0.069 0.000 2.369 68 L HA 0.102 4.442 4.340 -0.001 0.000 0.279 68 L C 1.253 178.147 176.870 0.039 0.000 1.108 68 L CA -0.475 54.413 54.840 0.080 0.000 0.852 68 L CB 1.087 43.210 42.059 0.106 0.000 1.169 68 L HN 0.554 nan 8.230 nan 0.000 0.452 69 Q N 2.621 122.419 119.800 -0.003 0.000 2.354 69 Q HA 0.064 4.403 4.340 -0.001 0.000 0.203 69 Q C -0.514 175.241 176.000 -0.410 0.000 0.933 69 Q CA 0.954 56.622 55.803 -0.225 0.000 0.901 69 Q CB 0.207 28.735 28.738 -0.352 0.000 1.007 69 Q HN 0.527 nan 8.270 nan 0.000 0.495 70 Y N -0.576 119.731 120.300 0.011 0.000 2.376 70 Y HA 0.629 5.179 4.550 -0.000 0.000 0.340 70 Y C 0.696 176.608 175.900 0.019 0.000 0.965 70 Y CA -0.814 57.283 58.100 -0.004 0.000 1.078 70 Y CB 2.027 40.483 38.460 -0.006 0.000 1.193 70 Y HN -0.100 nan 8.280 nan 0.000 0.452 71 G N 0.576 109.454 108.800 0.129 0.000 3.140 71 G HA2 0.306 4.266 3.960 -0.001 0.000 0.271 71 G HA3 0.306 4.266 3.960 -0.001 0.000 0.271 71 G C -1.915 173.099 174.900 0.190 0.000 1.370 71 G CA -0.758 44.445 45.100 0.171 0.000 1.014 71 G HN 0.472 nan 8.290 nan 0.000 0.541 72 Y N 0.771 121.186 120.300 0.192 0.000 2.426 72 Y HA 0.330 4.880 4.550 -0.001 0.000 0.344 72 Y C 1.140 177.166 175.900 0.211 0.000 1.256 72 Y CA -0.052 58.099 58.100 0.086 0.000 1.451 72 Y CB 0.552 39.020 38.460 0.013 0.000 1.342 72 Y HN 0.350 nan 8.280 nan 0.000 0.600 73 K N 2.635 122.429 120.400 -1.010 0.000 2.504 73 K HA -0.012 4.307 4.320 -0.001 0.000 0.278 73 K C 0.206 176.726 176.600 -0.134 0.000 1.025 73 K CA 0.377 56.317 56.287 -0.579 0.000 1.093 73 K CB 0.159 32.189 32.500 -0.783 0.000 0.873 73 K HN 0.608 nan 8.250 nan 0.000 0.483 74 S N 3.340 119.069 115.700 0.048 0.000 2.546 74 S HA -0.048 4.422 4.470 -0.001 0.000 0.290 74 S C -0.269 174.376 174.600 0.076 0.000 1.290 74 S CA -0.409 57.854 58.200 0.104 0.000 1.069 74 S CB 0.357 63.590 63.200 0.054 0.000 0.846 74 S HN 0.304 nan 8.310 nan 0.000 0.495 75 Q N 3.082 122.920 119.800 0.063 0.000 2.274 75 Q HA 0.220 4.559 4.340 -0.001 0.000 0.260 75 Q C 0.957 176.928 176.000 -0.049 0.000 0.974 75 Q CA -0.455 55.388 55.803 0.066 0.000 0.876 75 Q CB 1.441 30.247 28.738 0.114 0.000 1.297 75 Q HN 0.942 nan 8.270 nan 0.000 0.446 76 Q N 2.412 122.167 119.800 -0.076 0.000 2.077 76 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 76 Q C 0.696 176.496 176.000 -0.333 0.000 0.989 76 Q CA 1.989 57.711 55.803 -0.135 0.000 0.853 76 Q CB 0.237 28.852 28.738 -0.205 0.000 0.907 76 Q HN 0.448 nan 8.270 nan 0.000 0.418 77 K N -0.541 119.520 120.400 -0.565 0.000 2.504 77 K HA -0.025 4.294 4.320 -0.001 0.000 0.195 77 K C 1.378 177.763 176.600 -0.358 0.000 1.036 77 K CA 1.064 56.897 56.287 -0.756 0.000 0.984 77 K CB 0.337 32.390 32.500 -0.745 0.000 0.788 77 K HN 0.288 nan 8.250 nan 0.000 0.488 78 S N -2.739 112.783 115.700 -0.296 0.000 2.728 78 S HA 0.175 4.645 4.470 -0.001 0.000 0.257 78 S C 1.079 175.471 174.600 -0.345 0.000 1.060 78 S CA -0.123 57.861 58.200 -0.360 0.000 1.126 78 S CB 1.390 64.304 63.200 -0.477 0.000 1.099 78 S HN 0.188 nan 8.310 nan 0.000 0.617 79 G N -0.250 108.328 108.800 -0.370 0.000 4.517 79 G HA2 0.509 4.469 3.960 -0.001 0.000 0.258 79 G HA3 0.509 4.469 3.960 -0.001 0.000 0.258 79 G C 0.876 175.414 174.900 -0.603 0.000 1.038 79 G CA 0.010 44.636 45.100 -0.790 0.000 0.810 79 G HN 1.295 nan 8.290 nan 0.000 0.383 80 G N -0.499 108.172 108.800 -0.214 0.000 2.383 80 G HA2 0.347 4.306 3.960 -0.001 0.000 0.229 80 G HA3 0.347 4.306 3.960 -0.001 0.000 0.229 80 G C 1.120 176.173 174.900 0.256 0.000 1.089 80 G CA 1.014 46.117 45.100 0.004 0.000 0.640 80 G HN 2.423 nan 8.290 nan 0.000 0.510 81 G N -0.913 107.979 108.800 0.153 0.000 2.465 81 G HA2 0.204 4.163 3.960 -0.001 0.000 0.681 81 G HA3 0.204 4.163 3.960 -0.001 0.000 0.681 81 G C -0.106 174.941 174.900 0.244 0.000 1.340 81 G CA 0.574 45.849 45.100 0.291 0.000 0.884 81 G HN 0.856 nan 8.290 nan 0.000 0.650 82 N N 0.142 118.978 118.700 0.227 0.000 2.449 82 N HA -0.080 4.660 4.740 -0.001 0.000 0.191 82 N C 1.642 177.233 175.510 0.134 0.000 1.161 82 N CA 0.748 53.877 53.050 0.132 0.000 0.863 82 N CB -0.090 38.441 38.487 0.073 0.000 0.980 82 N HN 0.751 nan 8.380 nan 0.000 0.458 83 H N -1.580 117.547 119.070 0.096 0.000 2.548 83 H HA 0.051 4.606 4.556 -0.001 0.000 0.268 83 H C 0.026 175.331 175.328 -0.038 0.000 0.975 83 H CA -0.292 55.755 56.048 -0.001 0.000 1.195 83 H CB -0.624 29.090 29.762 -0.079 0.000 1.397 83 H HN -0.021 nan 8.280 nan 0.000 0.572 84 F N 3.087 122.751 119.950 -0.476 0.000 2.506 84 F HA 0.249 4.775 4.527 -0.001 0.000 0.351 84 F C -1.540 174.202 175.800 -0.097 0.000 1.136 84 F CA -1.893 55.936 58.000 -0.285 0.000 1.298 84 F CB 0.308 39.156 39.000 -0.254 0.000 1.145 84 F HN 0.056 nan 8.300 nan 0.000 0.593 85 P HA 0.240 nan 4.420 nan 0.000 0.272 85 P C 0.657 178.022 177.300 0.108 0.000 1.230 85 P CA 0.738 63.893 63.100 0.091 0.000 0.788 85 P CB 0.771 32.516 31.700 0.075 0.000 0.949 86 G N 0.522 109.367 108.800 0.075 0.000 2.900 86 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.223 86 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.223 86 G C 0.323 175.265 174.900 0.071 0.000 1.293 86 G CA 0.353 45.494 45.100 0.068 0.000 0.792 86 G HN 0.679 nan 8.290 nan 0.000 0.527 87 T N 2.722 117.322 114.554 0.076 0.000 2.822 87 T HA 0.436 4.785 4.350 -0.001 0.000 0.288 87 T C 0.101 174.839 174.700 0.065 0.000 0.991 87 T CA 1.440 63.577 62.100 0.061 0.000 1.176 87 T CB 0.615 69.517 68.868 0.057 0.000 0.951 87 T HN 0.509 nan 8.240 nan 0.000 0.526 88 T N 4.140 118.745 114.554 0.085 0.000 2.934 88 T HA 0.406 4.756 4.350 -0.001 0.000 0.328 88 T C -0.228 174.552 174.700 0.134 0.000 1.068 88 T CA -0.654 61.519 62.100 0.121 0.000 1.018 88 T CB 0.863 69.862 68.868 0.220 0.000 1.009 88 T HN 0.460 nan 8.240 nan 0.000 0.471 89 S N 3.039 118.761 115.700 0.037 0.000 2.537 89 S HA 0.651 5.120 4.470 -0.001 0.000 0.301 89 S C 0.022 174.600 174.600 -0.037 0.000 1.092 89 S CA -0.890 57.306 58.200 -0.006 0.000 1.048 89 S CB 1.037 64.182 63.200 -0.092 0.000 1.053 89 S HN 0.489 nan 8.310 nan 0.000 0.501 90 L N 1.754 122.966 121.223 -0.018 0.000 2.421 90 L HA 0.425 4.765 4.340 -0.001 0.000 0.263 90 L C 0.066 176.909 176.870 -0.045 0.000 1.122 90 L CA -0.974 53.851 54.840 -0.026 0.000 0.804 90 L CB 0.534 42.608 42.059 0.025 0.000 1.150 90 L HN 0.501 nan 8.230 nan 0.000 0.457 91 D N 0.850 121.231 120.400 -0.031 0.000 2.357 91 D HA 0.082 4.721 4.640 -0.001 0.000 0.242 91 D C 0.993 177.276 176.300 -0.029 0.000 1.153 91 D CA 0.338 54.335 54.000 -0.004 0.000 0.918 91 D CB 1.380 42.177 40.800 -0.005 0.000 1.181 91 D HN 0.688 nan 8.370 nan 0.000 0.435 92 G N 0.730 109.463 108.800 -0.112 0.000 2.446 92 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 92 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 92 G C 1.417 176.254 174.900 -0.105 0.000 1.168 92 G CA 1.232 46.008 45.100 -0.540 0.000 0.771 92 G HN 0.536 nan 8.290 nan 0.000 0.551 93 A N 0.233 123.053 122.820 -0.001 0.000 1.940 93 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 93 A C 2.542 180.142 177.584 0.026 0.000 1.176 93 A CA 2.504 54.564 52.037 0.038 0.000 0.631 93 A CB -0.907 18.113 19.000 0.032 0.000 0.814 93 A HN 0.329 nan 8.150 nan 0.000 0.446 94 T N 0.005 114.563 114.554 0.007 0.000 2.708 94 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 94 T C 1.836 176.554 174.700 0.029 0.000 1.037 94 T CA 1.491 63.597 62.100 0.010 0.000 1.146 94 T CB -0.363 68.502 68.868 -0.005 0.000 0.865 94 T HN 0.312 nan 8.240 nan 0.000 0.435 95 L N 1.106 122.349 121.223 0.034 0.000 2.027 95 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 95 L C 2.523 179.451 176.870 0.096 0.000 1.074 95 L CA 1.863 56.748 54.840 0.075 0.000 0.745 95 L CB -1.373 40.739 42.059 0.089 0.000 0.898 95 L HN 0.164 nan 8.230 nan 0.000 0.433 96 T N -0.363 114.258 114.554 0.111 0.000 2.635 96 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 96 T C 1.661 176.399 174.700 0.063 0.000 1.040 96 T CA 1.525 63.693 62.100 0.114 0.000 1.156 96 T CB -0.955 67.996 68.868 0.138 0.000 0.863 96 T HN 0.607 nan 8.240 nan 0.000 0.430 97 G N 0.501 109.330 108.800 0.047 0.000 2.432 97 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 97 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 97 G C 1.694 176.607 174.900 0.023 0.000 1.135 97 G CA 1.419 46.535 45.100 0.027 0.000 0.767 97 G HN 0.454 nan 8.290 nan 0.000 0.550 98 T N 0.610 115.185 114.554 0.036 0.000 2.737 98 T HA -0.073 4.277 4.350 -0.001 0.000 0.265 98 T C 2.568 177.289 174.700 0.035 0.000 1.038 98 T CA 1.095 63.218 62.100 0.037 0.000 1.144 98 T CB -0.197 68.704 68.868 0.055 0.000 0.866 98 T HN 0.061 nan 8.240 nan 0.000 0.434 99 V N 1.595 121.537 119.914 0.046 0.000 2.343 99 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 99 V C 2.645 178.741 176.094 0.003 0.000 1.051 99 V CA 1.876 64.200 62.300 0.040 0.000 1.036 99 V CB -0.672 31.186 31.823 0.058 0.000 0.654 99 V HN 0.501 nan 8.190 nan 0.000 0.451 100 Q N -0.204 119.593 119.800 -0.005 0.000 2.061 100 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 100 Q C 1.958 177.924 176.000 -0.056 0.000 0.984 100 Q CA 2.219 57.998 55.803 -0.040 0.000 0.846 100 Q CB -0.148 28.574 28.738 -0.027 0.000 0.902 100 Q HN 0.628 nan 8.270 nan 0.000 0.421 101 D N 0.368 120.749 120.400 -0.032 0.000 2.117 101 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 101 D C 1.909 178.180 176.300 -0.048 0.000 0.987 101 D CA 1.149 55.127 54.000 -0.036 0.000 0.829 101 D CB -0.194 40.597 40.800 -0.015 0.000 0.961 101 D HN 0.373 nan 8.370 nan 0.000 0.460 102 I N 0.552 121.104 120.570 -0.029 0.000 2.252 102 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 102 I C 2.360 178.442 176.117 -0.059 0.000 1.102 102 I CA 0.665 61.952 61.300 -0.022 0.000 1.385 102 I CB -0.085 37.927 38.000 0.020 0.000 1.064 102 I HN -0.045 nan 8.210 nan 0.000 0.414 103 I N 0.290 120.804 120.570 -0.092 0.000 2.226 103 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 103 I C 2.790 178.720 176.117 -0.311 0.000 1.100 103 I CA 1.209 62.380 61.300 -0.215 0.000 1.374 103 I CB -0.438 37.387 38.000 -0.291 0.000 1.057 103 I HN 0.202 nan 8.210 nan 0.000 0.413 104 R N 0.974 121.337 120.500 -0.229 0.000 2.103 104 R HA -0.209 4.130 4.340 -0.001 0.000 0.242 104 R C 2.168 178.362 176.300 -0.176 0.000 1.142 104 R CA 1.643 57.626 56.100 -0.195 0.000 0.960 104 R CB -0.087 30.138 30.300 -0.125 0.000 0.858 104 R HN 0.330 nan 8.270 nan 0.000 0.439 105 E N 0.636 120.729 120.200 -0.178 0.000 2.072 105 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 105 E C 2.169 178.433 176.600 -0.560 0.000 0.985 105 E CA 0.960 57.198 56.400 -0.270 0.000 0.801 105 E CB -0.169 29.420 29.700 -0.185 0.000 0.750 105 E HN 0.422 nan 8.360 nan 0.000 0.452 106 L N 0.543 121.562 121.223 -0.340 0.000 2.083 106 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 106 L C 2.553 179.438 176.870 0.024 0.000 1.083 106 L CA 1.122 55.864 54.840 -0.163 0.000 0.752 106 L CB -0.535 41.629 42.059 0.176 0.000 0.899 106 L HN 0.070 nan 8.230 nan 0.000 0.433 107 A N 0.083 122.924 122.820 0.035 0.000 1.930 107 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 107 A C 2.427 180.049 177.584 0.064 0.000 1.175 107 A CA 1.625 53.742 52.037 0.132 0.000 0.627 107 A CB -0.552 18.422 19.000 -0.043 0.000 0.815 107 A HN 0.364 nan 8.150 nan 0.000 0.443 108 R N -0.691 119.788 120.500 -0.035 0.000 2.081 108 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 108 R C 1.847 178.236 176.300 0.148 0.000 1.131 108 R CA 1.928 58.043 56.100 0.024 0.000 0.960 108 R CB -0.531 29.764 30.300 -0.008 0.000 0.856 108 R HN 0.790 nan 8.270 nan 0.000 0.436 109 H N -1.831 117.318 119.070 0.132 0.000 2.489 109 H HA 0.022 4.577 4.556 -0.001 0.000 0.293 109 H C 1.177 176.575 175.328 0.117 0.000 1.066 109 H CA 0.333 56.481 56.048 0.167 0.000 1.305 109 H CB 0.285 30.222 29.762 0.292 0.000 1.386 109 H HN 0.639 nan 8.280 nan 0.000 0.551 110 G N -0.003 108.925 108.800 0.213 0.000 2.179 110 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 110 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 110 G C 0.382 175.331 174.900 0.082 0.000 0.990 110 G CA -0.093 45.081 45.100 0.123 0.000 0.646 110 G HN 0.625 nan 8.290 nan 0.000 0.517 111 A N 0.002 122.897 122.820 0.125 0.000 2.407 111 A HA 0.726 5.045 4.320 -0.001 0.000 0.248 111 A C 1.223 178.746 177.584 -0.102 0.000 1.082 111 A CA 0.436 52.483 52.037 0.016 0.000 0.785 111 A CB 0.326 19.389 19.000 0.104 0.000 1.020 111 A HN 0.302 nan 8.150 nan 0.000 0.489 112 R N 0.541 120.806 120.500 -0.391 0.000 2.538 112 R HA 0.154 4.494 4.340 -0.001 0.000 0.372 112 R C -0.578 175.141 176.300 -0.969 0.000 0.950 112 R CA 0.179 55.853 56.100 -0.709 0.000 1.168 112 R CB 0.512 30.643 30.300 -0.282 0.000 1.542 112 R HN 0.777 nan 8.270 nan 0.000 0.536 113 R N 0.780 120.757 120.500 -0.872 0.000 2.483 113 R HA 0.446 4.785 4.340 -0.001 0.000 0.303 113 R C -1.405 174.473 176.300 -0.704 0.000 0.987 113 R CA -0.703 54.805 56.100 -0.987 0.000 0.881 113 R CB 2.034 31.581 30.300 -1.255 0.000 1.177 113 R HN -0.167 nan 8.270 nan 0.000 0.451 114 L N 2.996 123.983 121.223 -0.394 0.000 2.410 114 L HA 0.534 4.873 4.340 -0.001 0.000 0.270 114 L C -1.419 175.533 176.870 0.137 0.000 0.983 114 L CA -0.731 54.083 54.840 -0.043 0.000 0.822 114 L CB 2.392 44.566 42.059 0.191 0.000 1.285 114 L HN 0.342 nan 8.230 nan 0.000 0.409 115 V N 6.236 126.224 119.914 0.123 0.000 2.384 115 V HA 0.439 4.559 4.120 -0.001 0.000 0.287 115 V C -0.112 176.049 176.094 0.112 0.000 1.020 115 V CA -0.469 61.929 62.300 0.162 0.000 0.850 115 V CB 1.448 33.358 31.823 0.144 0.000 0.987 115 V HN 0.599 nan 8.190 nan 0.000 0.436 116 L N 5.705 126.994 121.223 0.110 0.000 2.255 116 L HA 0.535 4.875 4.340 -0.001 0.000 0.289 116 L C -0.011 176.899 176.870 0.067 0.000 1.046 116 L CA 0.077 54.971 54.840 0.089 0.000 0.816 116 L CB 1.145 43.257 42.059 0.089 0.000 1.197 116 L HN 0.630 nan 8.230 nan 0.000 0.427 117 M N 4.545 124.183 119.600 0.063 0.000 2.055 117 M HA 0.291 4.771 4.480 -0.001 0.000 0.346 117 M C -0.478 175.869 176.300 0.077 0.000 1.074 117 M CA -0.540 54.791 55.300 0.052 0.000 1.009 117 M CB 0.632 33.255 32.600 0.038 0.000 1.423 117 M HN 0.472 nan 8.290 nan 0.000 0.410 118 N N 2.672 121.395 118.700 0.039 0.000 2.530 118 N HA 0.399 5.139 4.740 -0.001 0.000 0.273 118 N C 0.540 176.138 175.510 0.146 0.000 1.173 118 N CA 0.364 53.460 53.050 0.076 0.000 0.967 118 N CB 1.398 39.884 38.487 -0.002 0.000 1.109 118 N HN 0.748 nan 8.380 nan 0.000 0.453 119 G N 0.711 109.724 108.800 0.355 0.000 3.274 119 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.250 119 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.250 119 G C -0.579 174.805 174.900 0.807 0.000 1.024 119 G CA -0.010 45.485 45.100 0.658 0.000 0.840 119 G HN 0.705 nan 8.290 nan 0.000 0.522 120 H N -0.919 118.475 119.070 0.540 0.000 2.727 120 H HA 0.380 4.935 4.556 -0.001 0.000 0.330 120 H C 0.571 176.213 175.328 0.523 0.000 0.986 120 H CA -1.125 55.217 56.048 0.490 0.000 1.251 120 H CB 0.921 30.889 29.762 0.344 0.000 1.493 120 H HN -0.002 nan 8.280 nan 0.000 0.515 121 Y N 3.619 123.996 120.300 0.128 0.000 2.139 121 Y HA -0.292 4.258 4.550 -0.001 0.000 0.282 121 Y C 1.517 177.439 175.900 0.037 0.000 1.179 121 Y CA 2.384 60.577 58.100 0.155 0.000 1.161 121 Y CB 0.316 38.756 38.460 -0.034 0.000 0.970 121 Y HN 0.730 nan 8.280 nan 0.000 0.511 122 E N -0.199 119.978 120.200 -0.039 0.000 2.418 122 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 122 E C 1.614 178.402 176.600 0.312 0.000 1.026 122 E CA 0.788 57.287 56.400 0.165 0.000 0.862 122 E CB -0.202 29.615 29.700 0.194 0.000 0.799 122 E HN 0.454 nan 8.360 nan 0.000 0.518 123 N N -0.304 118.567 118.700 0.285 0.000 2.331 123 N HA -0.053 4.687 4.740 -0.001 0.000 0.180 123 N C 1.420 177.076 175.510 0.243 0.000 1.019 123 N CA 0.690 53.965 53.050 0.375 0.000 0.881 123 N CB -0.123 38.573 38.487 0.348 0.000 0.972 123 N HN 0.012 nan 8.380 nan 0.000 0.435 124 S N 1.012 116.763 115.700 0.086 0.000 2.368 124 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 124 S C 1.849 176.402 174.600 -0.079 0.000 1.044 124 S CA 1.162 59.350 58.200 -0.021 0.000 1.062 124 S CB -0.145 62.988 63.200 -0.112 0.000 0.931 124 S HN 0.291 nan 8.310 nan 0.000 0.440 125 M N 0.059 119.532 119.600 -0.211 0.000 2.296 125 M HA 0.069 4.549 4.480 -0.001 0.000 0.265 125 M C 1.712 177.729 176.300 -0.473 0.000 1.064 125 M CA 1.156 56.221 55.300 -0.391 0.000 1.109 125 M CB -1.450 30.817 32.600 -0.555 0.000 1.396 125 M HN 0.298 nan 8.290 nan 0.000 0.430 126 F N 0.117 120.012 119.950 -0.091 0.000 2.293 126 F HA -0.034 4.492 4.527 -0.001 0.000 0.297 126 F C 2.283 178.071 175.800 -0.020 0.000 1.089 126 F CA 0.644 58.601 58.000 -0.072 0.000 1.377 126 F CB -0.736 38.209 39.000 -0.091 0.000 1.051 126 F HN 0.017 nan 8.300 nan 0.000 0.511 127 I N -0.583 120.068 120.570 0.134 0.000 2.179 127 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 127 I C 2.323 178.458 176.117 0.029 0.000 1.088 127 I CA 0.872 62.224 61.300 0.087 0.000 1.357 127 I CB -0.628 37.420 38.000 0.080 0.000 1.051 127 I HN -0.071 nan 8.210 nan 0.000 0.409 128 V N 0.944 120.846 119.914 -0.019 0.000 2.282 128 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 128 V C 2.568 178.638 176.094 -0.040 0.000 1.057 128 V CA 2.371 64.646 62.300 -0.042 0.000 1.032 128 V CB -0.615 31.159 31.823 -0.081 0.000 0.645 128 V HN 0.451 nan 8.190 nan 0.000 0.447 129 E N 0.649 120.818 120.200 -0.052 0.000 2.072 129 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 129 E C 2.194 178.791 176.600 -0.006 0.000 0.985 129 E CA 1.534 57.913 56.400 -0.034 0.000 0.801 129 E CB -0.796 28.883 29.700 -0.035 0.000 0.750 129 E HN 0.477 nan 8.360 nan 0.000 0.452 130 G N 0.773 109.585 108.800 0.021 0.000 2.440 130 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 130 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 130 G C 1.692 176.583 174.900 -0.014 0.000 1.154 130 G CA 1.068 46.178 45.100 0.016 0.000 0.767 130 G HN 0.332 nan 8.290 nan 0.000 0.552 131 I N 0.710 121.276 120.570 -0.007 0.000 2.179 131 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 131 I C 2.450 178.543 176.117 -0.041 0.000 1.088 131 I CA 1.690 62.980 61.300 -0.017 0.000 1.357 131 I CB -0.251 37.757 38.000 0.013 0.000 1.051 131 I HN 0.162 nan 8.210 nan 0.000 0.409 132 D N 0.864 121.242 120.400 -0.037 0.000 2.097 132 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 132 D C 2.253 178.509 176.300 -0.073 0.000 0.989 132 D CA 1.321 55.292 54.000 -0.049 0.000 0.827 132 D CB -0.024 40.751 40.800 -0.042 0.000 0.966 132 D HN 0.216 nan 8.370 nan 0.000 0.456 133 L N -0.029 121.156 121.223 -0.065 0.000 2.046 133 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 133 L C 2.611 179.409 176.870 -0.120 0.000 1.077 133 L CA 1.076 55.869 54.840 -0.078 0.000 0.747 133 L CB -0.592 41.442 42.059 -0.042 0.000 0.896 133 L HN 0.086 nan 8.230 nan 0.000 0.432 134 A N 0.288 123.035 122.820 -0.120 0.000 1.877 134 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 134 A C 2.257 179.714 177.584 -0.213 0.000 1.186 134 A CA 1.345 53.280 52.037 -0.171 0.000 0.620 134 A CB -0.681 18.203 19.000 -0.193 0.000 0.822 134 A HN 0.345 nan 8.150 nan 0.000 0.443 135 L N -0.961 120.156 121.223 -0.177 0.000 2.083 135 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 135 L C 2.777 179.530 176.870 -0.196 0.000 1.083 135 L CA 1.595 56.342 54.840 -0.155 0.000 0.752 135 L CB -0.479 41.535 42.059 -0.075 0.000 0.899 135 L HN 0.508 nan 8.230 nan 0.000 0.433 136 R N 0.692 121.050 120.500 -0.237 0.000 2.083 136 R HA -0.210 4.130 4.340 -0.001 0.000 0.237 136 R C 2.069 177.927 176.300 -0.737 0.000 1.137 136 R CA 1.848 57.714 56.100 -0.390 0.000 0.951 136 R CB -0.154 29.956 30.300 -0.316 0.000 0.851 136 R HN 0.389 nan 8.270 nan 0.000 0.434 137 E N 0.429 120.291 120.200 -0.565 0.000 2.077 137 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 137 E C 2.138 178.572 176.600 -0.277 0.000 0.989 137 E CA 1.408 57.520 56.400 -0.480 0.000 0.800 137 E CB -0.089 29.497 29.700 -0.191 0.000 0.746 137 E HN 0.392 nan 8.360 nan 0.000 0.452 138 L N 0.444 121.535 121.223 -0.221 0.000 2.046 138 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 138 L C 2.751 179.579 176.870 -0.070 0.000 1.077 138 L CA 1.085 55.853 54.840 -0.121 0.000 0.747 138 L CB -0.402 41.581 42.059 -0.126 0.000 0.896 138 L HN 0.093 nan 8.230 nan 0.000 0.432 139 R N -0.593 119.836 120.500 -0.118 0.000 2.105 139 R HA -0.214 4.126 4.340 -0.001 0.000 0.239 139 R C 2.383 178.727 176.300 0.072 0.000 1.135 139 R CA 1.611 57.687 56.100 -0.039 0.000 0.967 139 R CB -0.220 30.039 30.300 -0.068 0.000 0.861 139 R HN 0.233 nan 8.270 nan 0.000 0.442 140 Y N -0.370 119.927 120.300 -0.005 0.000 2.333 140 Y HA -0.052 4.497 4.550 -0.001 0.000 0.290 140 Y C 1.967 177.866 175.900 -0.002 0.000 1.144 140 Y CA 0.699 58.796 58.100 -0.005 0.000 1.228 140 Y CB -0.479 37.975 38.460 -0.009 0.000 0.985 140 Y HN 0.178 nan 8.280 nan 0.000 0.542 141 A N -0.909 121.997 122.820 0.144 0.000 2.379 141 A HA 0.500 4.820 4.320 -0.001 0.000 0.236 141 A C 1.889 179.510 177.584 0.061 0.000 1.272 141 A CA 0.502 52.589 52.037 0.084 0.000 0.886 141 A CB -0.892 18.142 19.000 0.055 0.000 0.962 141 A HN 0.504 nan 8.150 nan 0.000 0.504 142 G N -0.425 108.415 108.800 0.066 0.000 2.160 142 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.251 142 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.251 142 G C -0.007 174.920 174.900 0.046 0.000 1.008 142 G CA 0.472 45.603 45.100 0.052 0.000 0.724 142 G HN 0.516 nan 8.290 nan 0.000 0.514 143 I N -0.178 120.418 120.570 0.042 0.000 2.330 143 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 143 I C 0.913 177.063 176.117 0.054 0.000 1.001 143 I CA -0.311 61.020 61.300 0.052 0.000 1.193 143 I CB 1.833 39.867 38.000 0.056 0.000 1.345 143 I HN 0.130 nan 8.210 nan 0.000 0.461 144 Q N 2.682 122.520 119.800 0.063 0.000 2.127 144 Q HA 0.029 4.369 4.340 -0.001 0.000 0.222 144 Q C 0.234 176.283 176.000 0.081 0.000 0.794 144 Q CA -0.023 55.817 55.803 0.062 0.000 1.010 144 Q CB 0.636 29.401 28.738 0.044 0.000 1.170 144 Q HN 0.752 nan 8.270 nan 0.000 0.479 145 D N -0.663 119.795 120.400 0.096 0.000 2.424 145 D HA -0.009 4.630 4.640 -0.001 0.000 0.220 145 D C -0.357 176.002 176.300 0.099 0.000 1.150 145 D CA -0.377 53.672 54.000 0.082 0.000 0.831 145 D CB -0.191 40.639 40.800 0.050 0.000 0.981 145 D HN 0.024 nan 8.370 nan 0.000 0.500 146 F N 1.926 121.889 119.950 0.023 0.000 2.420 146 F HA 0.365 4.892 4.527 -0.001 0.000 0.352 146 F C 0.244 176.078 175.800 0.056 0.000 1.108 146 F CA -0.633 57.382 58.000 0.025 0.000 1.162 146 F CB 0.978 39.981 39.000 0.005 0.000 1.118 146 F HN -0.282 nan 8.300 nan 0.000 0.510 147 K N 5.173 125.584 120.400 0.019 0.000 2.324 147 K HA 0.713 5.032 4.320 -0.001 0.000 0.253 147 K C -1.996 174.764 176.600 0.267 0.000 0.932 147 K CA -0.724 55.680 56.287 0.195 0.000 0.799 147 K CB 1.754 34.405 32.500 0.252 0.000 1.154 147 K HN 0.480 nan 8.250 nan 0.000 0.425 148 V N 3.938 124.029 119.914 0.295 0.000 2.540 148 V HA 0.384 4.503 4.120 -0.001 0.000 0.302 148 V C -0.737 175.477 176.094 0.201 0.000 1.035 148 V CA -0.958 61.518 62.300 0.292 0.000 0.873 148 V CB 1.796 33.770 31.823 0.253 0.000 0.992 148 V HN 0.534 nan 8.190 nan 0.000 0.428 149 V N 5.287 125.334 119.914 0.223 0.000 2.398 149 V HA 0.554 4.674 4.120 -0.001 0.000 0.286 149 V C -0.239 175.920 176.094 0.107 0.000 1.026 149 V CA -0.541 61.820 62.300 0.101 0.000 0.868 149 V CB 1.855 33.711 31.823 0.056 0.000 0.982 149 V HN 0.632 nan 8.190 nan 0.000 0.443 150 V N 7.886 127.836 119.914 0.061 0.000 2.604 150 V HA 0.880 5.000 4.120 -0.001 0.000 0.305 150 V C -1.018 175.086 176.094 0.016 0.000 1.043 150 V CA -0.404 61.922 62.300 0.044 0.000 0.888 150 V CB 1.731 33.572 31.823 0.030 0.000 0.995 150 V HN 0.859 nan 8.190 nan 0.000 0.429 151 L N 3.588 124.814 121.223 0.006 0.000 2.622 151 L HA 0.793 5.133 4.340 -0.001 0.000 0.258 151 L C -0.699 176.080 176.870 -0.151 0.000 0.996 151 L CA -0.425 54.398 54.840 -0.029 0.000 0.858 151 L CB 1.943 44.091 42.059 0.149 0.000 1.449 151 L HN 0.387 nan 8.230 nan 0.000 0.411 152 S N 0.349 115.826 115.700 -0.372 0.000 2.429 152 S HA 0.337 4.806 4.470 -0.001 0.000 0.302 152 S C 0.409 174.473 174.600 -0.892 0.000 1.115 152 S CA -0.348 57.321 58.200 -0.884 0.000 1.095 152 S CB 0.612 63.006 63.200 -1.343 0.000 0.987 152 S HN 0.811 nan 8.310 nan 0.000 0.474 153 Y N 1.922 121.840 120.300 -0.635 0.000 2.256 153 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 153 Y C 1.696 177.515 175.900 -0.135 0.000 1.155 153 Y CA 1.385 59.345 58.100 -0.233 0.000 1.203 153 Y CB -0.836 37.578 38.460 -0.078 0.000 0.980 153 Y HN 0.833 nan 8.280 nan 0.000 0.530 154 W N 1.163 121.999 121.300 -0.773 0.000 2.425 154 W HA -0.002 4.657 4.660 -0.001 0.000 0.277 154 W C 1.085 177.103 176.519 -0.836 0.000 1.231 154 W CA 0.778 57.520 57.345 -1.005 0.000 1.248 154 W CB -0.938 27.314 29.460 -2.014 0.000 1.117 154 W HN -0.052 nan 8.180 nan 0.000 0.568 155 D N 0.748 120.769 120.400 -0.632 0.000 2.309 155 D HA -0.159 4.481 4.640 -0.001 0.000 0.212 155 D C 1.334 177.591 176.300 -0.071 0.000 0.968 155 D CA 1.074 54.928 54.000 -0.244 0.000 0.882 155 D CB -0.616 40.018 40.800 -0.278 0.000 0.918 155 D HN 0.247 nan 8.370 nan 0.000 0.503 156 F N 0.284 120.185 119.950 -0.081 0.000 2.780 156 F HA 0.002 4.529 4.527 -0.001 0.000 0.299 156 F C 1.097 176.955 175.800 0.098 0.000 1.146 156 F CA 0.137 58.148 58.000 0.020 0.000 1.428 156 F CB 0.273 39.289 39.000 0.027 0.000 1.115 156 F HN -0.292 nan 8.300 nan 0.000 0.583 157 V N 1.836 121.930 119.914 0.300 0.000 2.276 157 V HA 0.067 4.187 4.120 -0.001 0.000 0.249 157 V C 0.834 177.098 176.094 0.284 0.000 1.160 157 V CA 0.123 62.628 62.300 0.341 0.000 1.042 157 V CB 0.138 32.270 31.823 0.516 0.000 1.224 157 V HN 0.250 nan 8.190 nan 0.000 0.496 158 K N 0.985 121.490 120.400 0.175 0.000 2.399 158 K HA 0.120 4.440 4.320 -0.001 0.000 0.196 158 K C 0.558 177.198 176.600 0.065 0.000 1.117 158 K CA -0.272 56.076 56.287 0.102 0.000 0.965 158 K CB 0.437 32.972 32.500 0.059 0.000 0.983 158 K HN 0.570 nan 8.250 nan 0.000 0.531 159 D N 3.122 123.570 120.400 0.080 0.000 2.451 159 D HA -0.021 4.619 4.640 -0.001 0.000 0.254 159 D C -1.787 174.540 176.300 0.046 0.000 1.204 159 D CA -1.565 52.471 54.000 0.060 0.000 0.896 159 D CB 1.265 42.106 40.800 0.069 0.000 1.136 159 D HN -0.106 nan 8.370 nan 0.000 0.499 160 P HA -0.155 nan 4.420 nan 0.000 0.218 160 P C 0.902 178.222 177.300 0.033 0.000 1.146 160 P CA 1.527 64.640 63.100 0.022 0.000 0.813 160 P CB 0.092 31.804 31.700 0.021 0.000 0.778 161 A N -0.695 122.147 122.820 0.037 0.000 1.930 161 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 161 A C 2.329 179.941 177.584 0.046 0.000 1.175 161 A CA 1.639 53.699 52.037 0.038 0.000 0.627 161 A CB -1.532 17.489 19.000 0.034 0.000 0.815 161 A HN 0.059 nan 8.150 nan 0.000 0.443 162 V N 0.543 120.493 119.914 0.060 0.000 2.323 162 V HA -0.199 3.920 4.120 -0.001 0.000 0.244 162 V C 2.426 178.571 176.094 0.085 0.000 1.041 162 V CA 1.492 63.838 62.300 0.078 0.000 1.025 162 V CB -0.624 31.267 31.823 0.113 0.000 0.656 162 V HN 0.491 nan 8.190 nan 0.000 0.451 163 I N 0.206 120.824 120.570 0.080 0.000 2.208 163 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 163 I C 2.560 178.758 176.117 0.135 0.000 1.097 163 I CA 1.940 63.295 61.300 0.092 0.000 1.363 163 I CB -1.121 36.842 38.000 -0.061 0.000 1.051 163 I HN 0.488 nan 8.210 nan 0.000 0.413 164 Q N 0.242 120.092 119.800 0.084 0.000 2.119 164 Q HA -0.219 4.121 4.340 -0.001 0.000 0.201 164 Q C 2.186 178.212 176.000 0.045 0.000 0.972 164 Q CA 1.215 57.065 55.803 0.079 0.000 0.847 164 Q CB 0.133 28.903 28.738 0.054 0.000 0.903 164 Q HN 0.456 nan 8.270 nan 0.000 0.433 165 Q N 0.157 119.970 119.800 0.023 0.000 2.135 165 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 165 Q C 2.132 178.096 176.000 -0.060 0.000 0.981 165 Q CA 1.183 56.982 55.803 -0.006 0.000 0.856 165 Q CB -0.094 28.645 28.738 0.001 0.000 0.902 165 Q HN 0.470 nan 8.270 nan 0.000 0.425 166 L N -1.762 119.385 121.223 -0.127 0.000 2.162 166 L HA -0.047 4.293 4.340 -0.001 0.000 0.205 166 L C 0.373 176.918 176.870 -0.541 0.000 1.086 166 L CA 0.646 55.252 54.840 -0.390 0.000 0.778 166 L CB 0.025 41.734 42.059 -0.584 0.000 0.928 166 L HN 0.120 nan 8.230 nan 0.000 0.446 167 Y N -0.584 119.762 120.300 0.077 0.000 2.562 167 Y HA 0.273 4.822 4.550 -0.001 0.000 0.363 167 Y C -1.640 174.288 175.900 0.045 0.000 0.991 167 Y CA -1.886 56.256 58.100 0.070 0.000 1.121 167 Y CB 0.113 38.642 38.460 0.115 0.000 1.159 167 Y HN -0.066 nan 8.280 nan 0.000 0.651 168 P HA -0.187 nan 4.420 nan 0.000 0.219 168 P C 0.474 177.820 177.300 0.077 0.000 1.146 168 P CA 1.544 64.690 63.100 0.076 0.000 0.808 168 P CB 0.488 32.212 31.700 0.039 0.000 0.779 169 E N -0.609 119.644 120.200 0.088 0.000 2.479 169 E HA 0.327 4.676 4.350 -0.001 0.000 0.193 169 E C 0.561 177.195 176.600 0.057 0.000 1.049 169 E CA 0.032 56.466 56.400 0.058 0.000 0.870 169 E CB 0.044 29.769 29.700 0.041 0.000 0.944 169 E HN 0.212 nan 8.360 nan 0.000 0.492 170 G N 1.597 110.458 108.800 0.101 0.000 2.697 170 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.684 170 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.684 170 G C -1.233 173.696 174.900 0.048 0.000 1.274 170 G CA -1.065 44.079 45.100 0.074 0.000 0.806 170 G HN 0.101 nan 8.290 nan 0.000 0.644 171 F N 3.202 123.039 119.950 -0.188 0.000 2.438 171 F HA 0.614 5.141 4.527 -0.001 0.000 0.356 171 F C 1.228 176.777 175.800 -0.419 0.000 1.099 171 F CA -1.305 56.398 58.000 -0.495 0.000 1.185 171 F CB 0.753 39.478 39.000 -0.458 0.000 1.115 171 F HN 0.360 nan 8.300 nan 0.000 0.526 172 L N 5.129 125.750 121.223 -1.003 0.000 2.616 172 L HA 0.362 4.702 4.340 -0.001 0.000 0.229 172 L C 0.698 176.969 176.870 -0.997 0.000 1.110 172 L CA 0.629 55.011 54.840 -0.763 0.000 0.884 172 L CB -0.613 41.167 42.059 -0.464 0.000 1.115 172 L HN 0.893 nan 8.230 nan 0.000 0.481 173 G N -1.870 105.796 108.800 -1.891 0.000 2.402 173 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.666 173 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.666 173 G C -0.668 173.666 174.900 -0.944 0.000 1.402 173 G CA -0.698 43.566 45.100 -1.394 0.000 0.920 173 G HN 0.159 nan 8.290 nan 0.000 0.651 174 W N 0.223 121.381 121.300 -0.236 0.000 2.595 174 W HA 0.041 4.700 4.660 -0.001 0.000 0.257 174 W C 2.356 178.634 176.519 -0.402 0.000 1.267 174 W CA 0.793 58.011 57.345 -0.211 0.000 1.300 174 W CB 0.239 29.681 29.460 -0.029 0.000 1.120 174 W HN 0.782 nan 8.180 nan 0.000 0.618 175 D N 0.513 120.760 120.400 -0.255 0.000 2.117 175 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 175 D C 1.703 177.770 176.300 -0.389 0.000 0.982 175 D CA 1.224 54.854 54.000 -0.617 0.000 0.828 175 D CB -0.920 39.611 40.800 -0.447 0.000 0.967 175 D HN 0.244 nan 8.370 nan 0.000 0.464 176 I N 0.338 120.749 120.570 -0.265 0.000 3.428 176 I HA -0.035 4.134 4.170 -0.001 0.000 0.286 176 I C 0.532 176.602 176.117 -0.079 0.000 1.287 176 I CA 0.159 61.376 61.300 -0.139 0.000 1.396 176 I CB 0.049 37.962 38.000 -0.145 0.000 1.062 176 I HN -0.209 nan 8.210 nan 0.000 0.471 177 E N 1.726 121.865 120.200 -0.102 0.000 1.865 177 E HA 0.086 4.435 4.350 -0.001 0.000 0.269 177 E C -0.898 175.749 176.600 0.079 0.000 1.177 177 E CA 0.161 56.584 56.400 0.039 0.000 0.932 177 E CB -0.085 29.695 29.700 0.134 0.000 1.066 177 E HN 0.184 nan 8.360 nan 0.000 0.405 178 H N 0.387 119.467 119.070 0.017 0.000 3.013 178 H HA 0.383 4.939 4.556 -0.001 0.000 0.326 178 H C 0.725 176.108 175.328 0.092 0.000 0.973 178 H CA 0.312 56.368 56.048 0.013 0.000 1.369 178 H CB 0.982 30.696 29.762 -0.081 0.000 1.598 178 H HN 0.493 nan 8.280 nan 0.000 0.518 179 G N 3.078 111.740 108.800 -0.231 0.000 2.168 179 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.257 179 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.257 179 G C 0.655 175.662 174.900 0.178 0.000 0.997 179 G CA 0.633 45.712 45.100 -0.036 0.000 0.708 179 G HN 1.039 nan 8.290 nan 0.000 0.520 180 G N -1.234 107.674 108.800 0.180 0.000 2.714 180 G HA2 0.508 4.467 3.960 -0.001 0.000 0.197 180 G HA3 0.508 4.467 3.960 -0.001 0.000 0.197 180 G C 1.316 176.345 174.900 0.215 0.000 1.449 180 G CA 0.522 45.730 45.100 0.181 0.000 1.065 180 G HN 0.653 nan 8.290 nan 0.000 0.575 181 V N -0.302 119.738 119.914 0.210 0.000 2.407 181 V HA -0.120 4.000 4.120 -0.001 0.000 0.248 181 V C 2.250 178.468 176.094 0.206 0.000 1.055 181 V CA 2.042 64.427 62.300 0.142 0.000 1.049 181 V CB -0.764 31.077 31.823 0.030 0.000 0.662 181 V HN 0.506 nan 8.190 nan 0.000 0.455 182 F N 1.160 121.238 119.950 0.213 0.000 2.060 182 F HA -0.135 4.391 4.527 -0.001 0.000 0.295 182 F C 2.494 178.441 175.800 0.244 0.000 1.120 182 F CA 2.123 60.287 58.000 0.273 0.000 1.205 182 F CB -0.194 39.101 39.000 0.490 0.000 0.986 182 F HN 0.128 nan 8.300 nan 0.000 0.470 183 E N -0.584 119.887 120.200 0.451 0.000 2.110 183 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 183 E C 2.063 178.755 176.600 0.153 0.000 0.988 183 E CA 1.776 58.356 56.400 0.299 0.000 0.804 183 E CB -0.334 29.584 29.700 0.364 0.000 0.745 183 E HN 0.406 nan 8.360 nan 0.000 0.458 184 T N 0.478 115.140 114.554 0.180 0.000 2.821 184 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 184 T C 2.126 176.872 174.700 0.076 0.000 1.046 184 T CA 1.144 63.340 62.100 0.160 0.000 1.139 184 T CB -0.109 68.905 68.868 0.243 0.000 0.871 184 T HN 0.026 nan 8.240 nan 0.000 0.454 185 S N 1.281 117.000 115.700 0.032 0.000 2.368 185 S HA 0.059 4.529 4.470 -0.001 0.000 0.225 185 S C 2.022 176.589 174.600 -0.055 0.000 1.030 185 S CA 0.786 58.972 58.200 -0.022 0.000 0.999 185 S CB -0.445 62.725 63.200 -0.050 0.000 0.844 185 S HN 0.332 nan 8.310 nan 0.000 0.459 186 L N 0.887 122.053 121.223 -0.095 0.000 2.046 186 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 186 L C 2.570 179.414 176.870 -0.042 0.000 1.077 186 L CA 0.942 55.723 54.840 -0.099 0.000 0.747 186 L CB -0.396 41.593 42.059 -0.118 0.000 0.896 186 L HN 0.329 nan 8.230 nan 0.000 0.432 187 M N -0.793 118.817 119.600 0.017 0.000 2.175 187 M HA -0.185 4.295 4.480 -0.001 0.000 0.264 187 M C 2.354 178.670 176.300 0.026 0.000 1.063 187 M CA 1.680 57.019 55.300 0.065 0.000 1.119 187 M CB -0.873 31.775 32.600 0.079 0.000 1.377 187 M HN 0.261 nan 8.290 nan 0.000 0.415 188 L N -0.351 120.879 121.223 0.012 0.000 2.083 188 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 188 L C 2.628 179.474 176.870 -0.041 0.000 1.083 188 L CA 1.183 56.022 54.840 -0.001 0.000 0.752 188 L CB -0.735 41.326 42.059 0.004 0.000 0.899 188 L HN 0.265 nan 8.230 nan 0.000 0.433 189 A N -0.644 122.134 122.820 -0.070 0.000 1.930 189 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 189 A C 2.143 179.620 177.584 -0.179 0.000 1.176 189 A CA 1.039 53.014 52.037 -0.103 0.000 0.632 189 A CB -0.223 18.717 19.000 -0.099 0.000 0.819 189 A HN 0.351 nan 8.150 nan 0.000 0.445 190 L N -3.077 117.987 121.223 -0.265 0.000 2.286 190 L HA 0.139 4.479 4.340 -0.001 0.000 0.203 190 L C 0.064 176.402 176.870 -0.887 0.000 1.068 190 L CA 0.554 55.026 54.840 -0.613 0.000 0.811 190 L CB 0.270 41.888 42.059 -0.736 0.000 0.989 190 L HN 0.420 nan 8.230 nan 0.000 0.467 191 Y N -0.969 119.314 120.300 -0.027 0.000 2.512 191 Y HA 0.261 4.811 4.550 -0.001 0.000 0.326 191 Y C -1.820 174.067 175.900 -0.021 0.000 1.008 191 Y CA -2.372 55.712 58.100 -0.026 0.000 1.139 191 Y CB -0.163 38.276 38.460 -0.036 0.000 1.137 191 Y HN -0.070 nan 8.280 nan 0.000 0.630 192 P HA -0.158 nan 4.420 nan 0.000 0.219 192 P C 0.580 177.911 177.300 0.053 0.000 1.146 192 P CA 1.546 64.670 63.100 0.041 0.000 0.808 192 P CB 0.580 32.286 31.700 0.010 0.000 0.779 193 D N -0.528 119.909 120.400 0.061 0.000 2.350 193 D HA -0.013 4.627 4.640 -0.001 0.000 0.216 193 D C 1.687 178.011 176.300 0.040 0.000 0.968 193 D CA 0.657 54.684 54.000 0.046 0.000 0.894 193 D CB -0.356 40.469 40.800 0.042 0.000 0.909 193 D HN 0.282 nan 8.370 nan 0.000 0.520 194 L N -0.028 121.227 121.223 0.053 0.000 2.607 194 L HA 0.160 4.500 4.340 -0.001 0.000 0.228 194 L C -0.094 176.785 176.870 0.015 0.000 1.123 194 L CA -0.030 54.822 54.840 0.021 0.000 0.890 194 L CB 0.643 42.703 42.059 0.003 0.000 1.103 194 L HN -0.239 nan 8.230 nan 0.000 0.468 195 V N -1.048 118.890 119.914 0.040 0.000 2.656 195 V HA 0.366 4.485 4.120 -0.001 0.000 0.307 195 V C -1.073 175.065 176.094 0.074 0.000 1.051 195 V CA -0.684 61.650 62.300 0.057 0.000 0.893 195 V CB 2.670 34.543 31.823 0.084 0.000 0.999 195 V HN -0.096 nan 8.190 nan 0.000 0.426 196 D N 3.068 123.531 120.400 0.106 0.000 2.408 196 D HA 0.280 4.919 4.640 -0.001 0.000 0.261 196 D C 0.536 176.911 176.300 0.125 0.000 1.190 196 D CA -0.476 53.582 54.000 0.096 0.000 0.910 196 D CB 1.685 42.534 40.800 0.082 0.000 1.097 196 D HN 0.315 nan 8.370 nan 0.000 0.522 197 L N 2.822 124.099 121.223 0.090 0.000 2.187 197 L HA -0.108 4.231 4.340 -0.001 0.000 0.213 197 L C 1.347 178.231 176.870 0.023 0.000 1.100 197 L CA 1.649 56.519 54.840 0.049 0.000 0.765 197 L CB -0.159 41.913 42.059 0.021 0.000 0.904 197 L HN 0.348 nan 8.230 nan 0.000 0.437 198 D N -0.756 119.667 120.400 0.038 0.000 2.309 198 D HA -0.128 4.511 4.640 -0.001 0.000 0.212 198 D C 1.918 178.246 176.300 0.048 0.000 0.968 198 D CA 0.755 54.774 54.000 0.031 0.000 0.882 198 D CB 0.002 40.822 40.800 0.033 0.000 0.918 198 D HN 0.417 nan 8.370 nan 0.000 0.503 199 R N 0.092 120.643 120.500 0.085 0.000 2.317 199 R HA 0.127 4.467 4.340 -0.001 0.000 0.208 199 R C 0.311 176.681 176.300 0.117 0.000 0.914 199 R CA -0.125 56.053 56.100 0.130 0.000 1.060 199 R CB 0.702 31.111 30.300 0.182 0.000 1.015 199 R HN -0.015 nan 8.270 nan 0.000 0.498 200 V N 2.252 122.168 119.914 0.003 0.000 2.599 200 V HA -0.035 4.084 4.120 -0.001 0.000 0.300 200 V C 0.489 176.522 176.094 -0.101 0.000 1.034 200 V CA 0.318 62.526 62.300 -0.154 0.000 1.115 200 V CB 1.389 33.027 31.823 -0.307 0.000 0.934 200 V HN -0.078 nan 8.190 nan 0.000 0.485 201 V N 4.394 124.235 119.914 -0.121 0.000 2.348 201 V HA 0.175 4.294 4.120 -0.001 0.000 0.270 201 V C 0.320 176.330 176.094 -0.141 0.000 1.037 201 V CA -0.396 61.847 62.300 -0.094 0.000 0.872 201 V CB 1.335 33.094 31.823 -0.106 0.000 1.002 201 V HN 0.928 nan 8.190 nan 0.000 0.464 202 D N 4.187 124.511 120.400 -0.127 0.000 2.619 202 D HA 0.162 4.801 4.640 -0.001 0.000 0.224 202 D C 0.373 176.589 176.300 -0.138 0.000 1.133 202 D CA -0.246 53.647 54.000 -0.179 0.000 1.017 202 D CB -0.238 40.495 40.800 -0.112 0.000 1.077 202 D HN 0.800 nan 8.370 nan 0.000 0.503 203 H N -0.263 118.773 119.070 -0.056 0.000 2.495 203 H HA 0.633 5.189 4.556 -0.001 0.000 0.350 203 H C -2.332 172.967 175.328 -0.049 0.000 1.202 203 H CA -2.226 53.793 56.048 -0.049 0.000 1.322 203 H CB -0.401 29.331 29.762 -0.050 0.000 1.544 203 H HN -0.002 nan 8.280 nan 0.000 0.565 204 P HA 0.114 nan 4.420 nan 0.000 0.271 204 P C -2.528 174.870 177.300 0.163 0.000 1.218 204 P CA -1.341 61.804 63.100 0.075 0.000 0.780 204 P CB 0.030 31.743 31.700 0.022 0.000 0.901 205 P HA 0.029 nan 4.420 nan 0.000 0.265 205 P C -0.221 177.044 177.300 -0.057 0.000 1.193 205 P CA 0.083 63.203 63.100 0.033 0.000 0.765 205 P CB 0.328 32.005 31.700 -0.038 0.000 0.823 206 A N 3.657 126.417 122.820 -0.100 0.000 2.511 206 A HA 0.413 4.732 4.320 -0.001 0.000 0.242 206 A C 0.815 178.097 177.584 -0.505 0.000 1.069 206 A CA 0.316 52.141 52.037 -0.353 0.000 0.763 206 A CB -0.580 18.209 19.000 -0.351 0.000 1.001 206 A HN 0.659 nan 8.150 nan 0.000 0.498 207 T N -0.604 113.547 114.554 -0.671 0.000 2.908 207 T HA 0.807 5.156 4.350 -0.001 0.000 0.290 207 T C -0.625 173.558 174.700 -0.860 0.000 1.034 207 T CA -0.532 61.232 62.100 -0.559 0.000 1.010 207 T CB 1.099 69.794 68.868 -0.288 0.000 1.068 207 T HN 0.401 nan 8.240 nan 0.000 0.481 208 F N 0.593 120.461 119.950 -0.137 0.000 2.601 208 F HA 0.588 5.114 4.527 -0.001 0.000 0.309 208 F C -2.160 173.513 175.800 -0.212 0.000 1.089 208 F CA -1.926 55.964 58.000 -0.183 0.000 0.940 208 F CB 1.618 40.506 39.000 -0.187 0.000 1.273 208 F HN 0.504 nan 8.300 nan 0.000 0.450 209 P HA 0.214 nan 4.420 nan 0.000 0.274 209 P C -2.445 174.716 177.300 -0.231 0.000 1.256 209 P CA -1.412 61.539 63.100 -0.248 0.000 0.795 209 P CB -0.010 31.322 31.700 -0.614 0.000 1.038 210 P HA 0.104 nan 4.420 nan 0.000 0.243 210 P C -0.953 176.408 177.300 0.102 0.000 1.668 210 P CA 0.197 63.303 63.100 0.010 0.000 0.898 210 P CB -0.822 30.920 31.700 0.069 0.000 1.637 211 Y N -3.137 117.167 120.300 0.007 0.000 2.670 211 Y HA 0.702 5.251 4.550 -0.001 0.000 0.334 211 Y C -1.126 174.748 175.900 -0.043 0.000 1.185 211 Y CA -1.515 56.583 58.100 -0.004 0.000 1.053 211 Y CB 0.608 39.071 38.460 0.005 0.000 1.298 211 Y HN -0.304 nan 8.280 nan 0.000 0.459 212 D N 0.863 121.359 120.400 0.160 0.000 2.457 212 D HA 0.601 5.241 4.640 -0.001 0.000 0.240 212 D C -1.311 174.976 176.300 -0.022 0.000 1.041 212 D CA -0.462 53.505 54.000 -0.056 0.000 0.861 212 D CB 3.153 43.904 40.800 -0.080 0.000 1.394 212 D HN 0.438 nan 8.370 nan 0.000 0.473 213 V N 2.183 121.930 119.914 -0.278 0.000 2.540 213 V HA 0.502 4.622 4.120 -0.001 0.000 0.302 213 V C -0.905 174.870 176.094 -0.532 0.000 1.035 213 V CA -0.630 61.551 62.300 -0.199 0.000 0.873 213 V CB 1.375 33.173 31.823 -0.041 0.000 0.992 213 V HN 0.379 nan 8.190 nan 0.000 0.428 214 F N 3.258 123.231 119.950 0.038 0.000 2.565 214 F HA 0.704 5.231 4.527 -0.001 0.000 0.313 214 F C -1.822 173.987 175.800 0.015 0.000 1.091 214 F CA -2.065 55.948 58.000 0.023 0.000 0.915 214 F CB 1.167 40.186 39.000 0.032 0.000 1.208 214 F HN 0.355 nan 8.300 nan 0.000 0.453 215 P HA 0.142 nan 4.420 nan 0.000 0.269 215 P C -0.615 176.703 177.300 0.031 0.000 1.215 215 P CA -0.423 62.775 63.100 0.162 0.000 0.780 215 P CB 0.744 32.491 31.700 0.079 0.000 0.898 216 V N 1.991 121.915 119.914 0.016 0.000 2.617 216 V HA -0.022 4.097 4.120 -0.001 0.000 0.304 216 V C 0.033 175.998 176.094 -0.215 0.000 1.040 216 V CA 0.163 62.375 62.300 -0.147 0.000 1.149 216 V CB 0.170 31.951 31.823 -0.070 0.000 0.914 216 V HN 0.553 nan 8.190 nan 0.000 0.487 217 D N 8.326 128.595 120.400 -0.219 0.000 2.359 217 D HA 0.402 5.041 4.640 -0.001 0.000 0.230 217 D C -1.637 174.502 176.300 -0.269 0.000 1.118 217 D CA -2.231 51.648 54.000 -0.202 0.000 0.844 217 D CB 1.983 42.715 40.800 -0.113 0.000 1.059 217 D HN 0.366 nan 8.370 nan 0.000 0.493 218 P HA -0.081 nan 4.420 nan 0.000 0.219 218 P C 0.943 178.187 177.300 -0.094 0.000 1.146 218 P CA 0.806 63.690 63.100 -0.360 0.000 0.808 218 P CB 0.162 31.679 31.700 -0.305 0.000 0.779 219 A N 0.047 122.820 122.820 -0.078 0.000 2.121 219 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 219 A C 2.018 179.594 177.584 -0.013 0.000 1.154 219 A CA 0.932 52.949 52.037 -0.034 0.000 0.679 219 A CB -0.866 18.112 19.000 -0.036 0.000 0.795 219 A HN 0.160 nan 8.150 nan 0.000 0.458 220 R N -0.658 119.844 120.500 0.003 0.000 2.317 220 R HA 0.097 4.436 4.340 -0.001 0.000 0.208 220 R C -0.405 175.979 176.300 0.141 0.000 0.914 220 R CA 0.319 56.451 56.100 0.053 0.000 1.060 220 R CB 0.078 30.423 30.300 0.076 0.000 1.015 220 R HN 0.266 nan 8.270 nan 0.000 0.498 221 T N 2.227 116.866 114.554 0.142 0.000 2.855 221 T HA 0.322 4.672 4.350 -0.001 0.000 0.281 221 T C -2.553 172.199 174.700 0.086 0.000 1.007 221 T CA -1.720 60.502 62.100 0.203 0.000 1.009 221 T CB 2.231 71.326 68.868 0.378 0.000 0.983 221 T HN -0.171 nan 8.240 nan 0.000 0.455 222 P HA 0.163 nan 4.420 nan 0.000 0.265 222 P C 0.583 177.884 177.300 0.001 0.000 1.193 222 P CA -0.101 62.882 63.100 -0.194 0.000 0.765 222 P CB 0.385 31.687 31.700 -0.664 0.000 0.823 223 A N 6.500 129.331 122.820 0.018 0.000 1.915 223 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 223 A C -0.364 177.369 177.584 0.248 0.000 1.198 223 A CA 2.008 54.126 52.037 0.134 0.000 0.647 223 A CB -2.541 16.512 19.000 0.088 0.000 0.825 223 A HN 0.518 nan 8.150 nan 0.000 0.456 224 P HA 0.105 nan 4.420 nan 0.000 0.226 224 P C 1.064 178.466 177.300 0.169 0.000 1.153 224 P CA 1.535 64.684 63.100 0.082 0.000 0.777 224 P CB -0.091 31.491 31.700 -0.196 0.000 0.794 225 G N -1.703 107.163 108.800 0.110 0.000 2.213 225 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.236 225 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.236 225 G C 0.421 175.295 174.900 -0.044 0.000 0.991 225 G CA 0.273 45.234 45.100 -0.231 0.000 0.629 225 G HN 0.525 nan 8.290 nan 0.000 0.517 226 T N -0.380 114.231 114.554 0.095 0.000 2.904 226 T HA 0.674 5.023 4.350 -0.001 0.000 0.290 226 T C 1.486 176.327 174.700 0.235 0.000 1.018 226 T CA -0.157 62.052 62.100 0.182 0.000 1.075 226 T CB 1.823 70.849 68.868 0.264 0.000 0.986 226 T HN 0.234 nan 8.240 nan 0.000 0.523 227 L N 1.003 122.361 121.223 0.225 0.000 2.554 227 L HA 0.234 4.574 4.340 -0.001 0.000 0.225 227 L C 1.011 178.018 176.870 0.228 0.000 1.104 227 L CA -0.080 54.877 54.840 0.196 0.000 0.866 227 L CB -0.065 42.092 42.059 0.163 0.000 1.047 227 L HN 0.959 nan 8.230 nan 0.000 0.468 228 S N -2.511 113.318 115.700 0.216 0.000 2.565 228 S HA 0.299 4.768 4.470 -0.001 0.000 0.269 228 S C -0.606 173.930 174.600 -0.107 0.000 1.153 228 S CA -0.722 57.525 58.200 0.078 0.000 0.835 228 S CB 1.817 65.046 63.200 0.049 0.000 1.122 228 S HN -0.061 nan 8.310 nan 0.000 0.462 229 S N 0.383 115.912 115.700 -0.285 0.000 2.531 229 S HA 0.527 4.997 4.470 -0.001 0.000 0.279 229 S C 0.881 175.389 174.600 -0.153 0.000 1.305 229 S CA -0.076 57.935 58.200 -0.316 0.000 1.058 229 S CB 0.394 63.398 63.200 -0.328 0.000 0.899 229 S HN 1.514 nan 8.310 nan 0.000 0.493 230 A N 4.929 127.632 122.820 -0.196 0.000 2.415 230 A HA 0.245 4.564 4.320 -0.001 0.000 0.248 230 A C 1.812 179.308 177.584 -0.146 0.000 1.299 230 A CA -0.185 51.771 52.037 -0.136 0.000 0.899 230 A CB -0.297 18.604 19.000 -0.164 0.000 0.997 230 A HN 0.935 nan 8.150 nan 0.000 0.506 231 K N 0.648 120.958 120.400 -0.150 0.000 2.113 231 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 231 K C 1.592 178.150 176.600 -0.071 0.000 1.047 231 K CA 2.002 58.221 56.287 -0.113 0.000 0.928 231 K CB -0.179 32.259 32.500 -0.103 0.000 0.716 231 K HN 0.569 nan 8.250 nan 0.000 0.446 232 T N -1.773 112.747 114.554 -0.057 0.000 3.169 232 T HA 0.325 4.674 4.350 -0.001 0.000 0.250 232 T C 0.519 175.196 174.700 -0.038 0.000 1.111 232 T CA 0.008 62.083 62.100 -0.042 0.000 1.010 232 T CB 0.115 68.961 68.868 -0.038 0.000 0.984 232 T HN 0.247 nan 8.240 nan 0.000 0.537 233 A N 1.813 124.613 122.820 -0.034 0.000 2.483 233 A HA 0.589 4.908 4.320 -0.001 0.000 0.238 233 A C 0.652 178.225 177.584 -0.018 0.000 1.070 233 A CA -0.143 51.883 52.037 -0.018 0.000 0.770 233 A CB 0.068 19.073 19.000 0.009 0.000 1.008 233 A HN 0.991 nan 8.150 nan 0.000 0.497 234 S N 0.638 116.326 115.700 -0.019 0.000 2.565 234 S HA 0.478 4.948 4.470 -0.001 0.000 0.269 234 S C 0.569 175.155 174.600 -0.024 0.000 1.153 234 S CA -0.284 57.905 58.200 -0.019 0.000 0.835 234 S CB 1.293 64.479 63.200 -0.022 0.000 1.122 234 S HN 0.898 nan 8.310 nan 0.000 0.462 235 R N 0.846 121.333 120.500 -0.023 0.000 2.081 235 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 235 R C 1.901 178.180 176.300 -0.035 0.000 1.131 235 R CA 2.083 58.164 56.100 -0.032 0.000 0.960 235 R CB -0.562 29.721 30.300 -0.029 0.000 0.856 235 R HN 0.901 nan 8.270 nan 0.000 0.436 236 E N 0.482 120.665 120.200 -0.028 0.000 2.085 236 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 236 E C 1.772 178.355 176.600 -0.027 0.000 0.994 236 E CA 1.577 57.962 56.400 -0.025 0.000 0.801 236 E CB 0.147 29.835 29.700 -0.020 0.000 0.743 236 E HN 0.329 nan 8.360 nan 0.000 0.453 237 K N -0.524 119.858 120.400 -0.031 0.000 2.097 237 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 237 K C 2.144 178.715 176.600 -0.048 0.000 1.049 237 K CA 1.020 57.287 56.287 -0.035 0.000 0.933 237 K CB -0.226 32.249 32.500 -0.043 0.000 0.717 237 K HN 0.223 nan 8.250 nan 0.000 0.442 238 G N 1.404 110.167 108.800 -0.060 0.000 2.418 238 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 238 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 238 G C 1.182 176.039 174.900 -0.073 0.000 1.158 238 G CA 0.696 45.745 45.100 -0.086 0.000 0.771 238 G HN 0.309 nan 8.290 nan 0.000 0.545 239 E N -0.377 119.790 120.200 -0.055 0.000 2.110 239 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 239 E C 2.347 178.931 176.600 -0.027 0.000 0.988 239 E CA 0.685 57.058 56.400 -0.045 0.000 0.804 239 E CB -0.145 29.532 29.700 -0.039 0.000 0.745 239 E HN 0.352 nan 8.360 nan 0.000 0.458 240 L N 1.046 122.260 121.223 -0.016 0.000 1.994 240 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 240 L C 2.032 178.918 176.870 0.026 0.000 1.071 240 L CA 1.581 56.426 54.840 0.007 0.000 0.745 240 L CB -0.331 41.736 42.059 0.013 0.000 0.892 240 L HN 0.102 nan 8.230 nan 0.000 0.431 241 I N -0.975 119.603 120.570 0.014 0.000 2.163 241 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 241 I C 2.399 178.542 176.117 0.044 0.000 1.085 241 I CA 1.377 62.702 61.300 0.042 0.000 1.347 241 I CB -0.427 37.513 38.000 -0.100 0.000 1.044 241 I HN 0.357 nan 8.210 nan 0.000 0.408 242 L N 1.029 122.244 121.223 -0.013 0.000 2.012 242 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 242 L C 2.446 179.313 176.870 -0.004 0.000 1.073 242 L CA 2.079 56.907 54.840 -0.021 0.000 0.748 242 L CB -0.665 41.360 42.059 -0.057 0.000 0.891 242 L HN 0.199 nan 8.230 nan 0.000 0.431 243 E N -0.884 119.316 120.200 -0.000 0.000 2.077 243 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 243 E C 2.053 178.669 176.600 0.028 0.000 0.989 243 E CA 1.715 58.117 56.400 0.004 0.000 0.800 243 E CB -0.390 29.312 29.700 0.004 0.000 0.746 243 E HN 0.338 nan 8.360 nan 0.000 0.452 244 V N -0.153 119.798 119.914 0.061 0.000 2.343 244 V HA -0.335 3.785 4.120 -0.001 0.000 0.247 244 V C 2.518 178.678 176.094 0.111 0.000 1.051 244 V CA 1.786 64.146 62.300 0.100 0.000 1.036 244 V CB -0.519 31.388 31.823 0.140 0.000 0.654 244 V HN 0.489 nan 8.190 nan 0.000 0.451 245 C N -0.822 118.544 119.300 0.109 0.000 2.453 245 C HA -0.087 4.372 4.460 -0.001 0.000 0.277 245 C C 2.749 177.681 174.990 -0.096 0.000 1.262 245 C CA 0.816 59.872 59.018 0.064 0.000 1.718 245 C CB -0.750 27.081 27.740 0.152 0.000 2.031 245 C HN 0.431 nan 8.230 nan 0.000 0.480 246 V N 0.644 120.519 119.914 -0.065 0.000 2.295 246 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 246 V C 2.527 178.568 176.094 -0.088 0.000 1.049 246 V CA 2.298 64.540 62.300 -0.097 0.000 1.024 246 V CB -0.839 30.944 31.823 -0.067 0.000 0.648 246 V HN 0.520 nan 8.190 nan 0.000 0.447 247 Q N 0.780 120.558 119.800 -0.036 0.000 2.050 247 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 247 Q C 2.191 178.191 176.000 0.001 0.000 0.980 247 Q CA 2.292 58.089 55.803 -0.010 0.000 0.840 247 Q CB -1.014 27.736 28.738 0.021 0.000 0.898 247 Q HN 0.553 nan 8.270 nan 0.000 0.424 248 G N 0.272 109.091 108.800 0.031 0.000 2.421 248 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 248 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 248 G C 1.452 176.346 174.900 -0.010 0.000 1.171 248 G CA 1.019 46.222 45.100 0.171 0.000 0.775 248 G HN 0.416 nan 8.290 nan 0.000 0.543 249 I N 1.319 121.557 120.570 -0.553 0.000 2.252 249 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 249 I C 3.291 179.284 176.117 -0.207 0.000 1.102 249 I CA 0.820 61.701 61.300 -0.698 0.000 1.385 249 I CB -0.221 37.297 38.000 -0.804 0.000 1.064 249 I HN 0.230 nan 8.210 nan 0.000 0.414 250 A N 0.772 123.508 122.820 -0.139 0.000 1.883 250 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 250 A C 1.968 179.546 177.584 -0.010 0.000 1.186 250 A CA 2.303 54.304 52.037 -0.058 0.000 0.624 250 A CB -0.678 18.293 19.000 -0.049 0.000 0.822 250 A HN 0.347 nan 8.150 nan 0.000 0.444 251 D N -0.069 120.339 120.400 0.013 0.000 2.097 251 D HA -0.056 4.583 4.640 -0.001 0.000 0.195 251 D C 2.284 178.617 176.300 0.056 0.000 0.989 251 D CA 1.613 55.638 54.000 0.041 0.000 0.827 251 D CB -0.561 40.276 40.800 0.062 0.000 0.966 251 D HN 0.422 nan 8.370 nan 0.000 0.456 252 A N 1.044 123.929 122.820 0.110 0.000 1.908 252 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 252 A C 2.116 179.721 177.584 0.035 0.000 1.181 252 A CA 1.088 53.198 52.037 0.123 0.000 0.627 252 A CB -0.506 18.692 19.000 0.329 0.000 0.818 252 A HN 0.131 nan 8.150 nan 0.000 0.445 253 I N -0.403 120.190 120.570 0.038 0.000 2.315 253 I HA -0.138 4.032 4.170 -0.001 0.000 0.248 253 I C 2.456 178.607 176.117 0.057 0.000 1.117 253 I CA 1.228 62.560 61.300 0.053 0.000 1.404 253 I CB -1.425 36.642 38.000 0.111 0.000 1.071 253 I HN 0.311 nan 8.210 nan 0.000 0.419 254 R N 0.535 121.059 120.500 0.041 0.000 2.096 254 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 254 R C 2.203 178.511 176.300 0.013 0.000 1.127 254 R CA 1.468 57.589 56.100 0.036 0.000 0.968 254 R CB -0.249 30.064 30.300 0.022 0.000 0.861 254 R HN 0.462 nan 8.270 nan 0.000 0.440 255 E N 0.485 120.678 120.200 -0.012 0.000 2.072 255 E HA -0.171 4.178 4.350 -0.001 0.000 0.190 255 E C 1.411 177.958 176.600 -0.089 0.000 0.982 255 E CA 0.973 57.351 56.400 -0.036 0.000 0.803 255 E CB 0.273 29.955 29.700 -0.031 0.000 0.755 255 E HN 0.217 nan 8.360 nan 0.000 0.453 256 E N -0.542 119.549 120.200 -0.182 0.000 2.230 256 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 256 E C -0.092 176.228 176.600 -0.468 0.000 0.987 256 E CA 0.492 56.654 56.400 -0.396 0.000 0.841 256 E CB 0.293 29.614 29.700 -0.632 0.000 0.783 256 E HN 0.211 nan 8.360 nan 0.000 0.481 257 F N 1.547 121.485 119.950 -0.021 0.000 2.584 257 F HA 0.296 4.822 4.527 -0.001 0.000 0.328 257 F C -2.205 173.576 175.800 -0.032 0.000 1.407 257 F CA -3.309 54.669 58.000 -0.036 0.000 1.145 257 F CB 0.773 39.745 39.000 -0.046 0.000 1.440 257 F HN -0.215 nan 8.300 nan 0.000 0.580 258 P HA 0.200 nan 4.420 nan 0.000 0.272 258 P C -2.123 175.208 177.300 0.051 0.000 1.223 258 P CA -0.841 62.296 63.100 0.062 0.000 0.784 258 P CB 0.294 32.012 31.700 0.031 0.000 0.923 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.009 0.000 0.800 259 P CB 0.000 31.702 31.700 0.003 0.000 0.726