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 3a6e_1_F 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 GFDIEHGGVF 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 0.000 176.615 176.600 0.026 0.000 0.988 3 K CA 0.000 56.295 56.287 0.013 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 S N 1.037 116.762 115.700 0.042 0.000 2.549 4 S HA 0.426 4.894 4.470 -0.002 0.000 0.297 4 S C 0.799 175.405 174.600 0.011 0.000 1.115 4 S CA -0.290 57.954 58.200 0.073 0.000 1.059 4 S CB 1.830 65.121 63.200 0.152 0.000 1.046 4 S HN 0.395 nan 8.310 nan 0.000 0.506 5 V N 1.824 121.677 119.914 -0.102 0.000 3.647 5 V HA 0.504 4.623 4.120 -0.002 0.000 0.279 5 V C -0.151 175.759 176.094 -0.308 0.000 1.314 5 V CA 0.009 62.169 62.300 -0.233 0.000 1.125 5 V CB -1.166 30.446 31.823 -0.351 0.000 0.907 5 V HN 0.646 nan 8.190 nan 0.000 0.434 6 F N 0.193 120.163 119.950 0.033 0.000 2.404 6 F HA 0.472 5.001 4.527 0.003 0.000 0.358 6 F C 1.518 177.345 175.800 0.044 0.000 1.120 6 F CA -0.173 57.848 58.000 0.036 0.000 1.144 6 F CB 1.628 40.644 39.000 0.026 0.000 1.133 6 F HN -0.195 nan 8.300 nan 0.000 0.495 7 V N 3.500 123.536 119.914 0.203 0.000 2.380 7 V HA -0.301 3.818 4.120 -0.002 0.000 0.251 7 V C 2.356 178.508 176.094 0.096 0.000 1.063 7 V CA 2.407 64.789 62.300 0.138 0.000 1.055 7 V CB -1.104 30.763 31.823 0.073 0.000 0.657 7 V HN 1.072 nan 8.190 nan 0.000 0.455 8 G N -0.538 108.333 108.800 0.119 0.000 2.462 8 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.220 8 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.220 8 G C 1.292 176.232 174.900 0.067 0.000 1.121 8 G CA 0.679 45.818 45.100 0.066 0.000 0.758 8 G HN 0.632 nan 8.290 nan 0.000 0.559 9 E N -0.409 119.858 120.200 0.112 0.000 2.479 9 E HA 0.236 4.584 4.350 -0.002 0.000 0.193 9 E C 0.259 176.910 176.600 0.085 0.000 1.049 9 E CA -0.277 56.179 56.400 0.092 0.000 0.870 9 E CB 0.316 30.090 29.700 0.123 0.000 0.944 9 E HN 0.346 nan 8.360 nan 0.000 0.492 10 L N 1.126 122.404 121.223 0.091 0.000 2.352 10 L HA 0.285 4.623 4.340 -0.002 0.000 0.269 10 L C 0.827 177.745 176.870 0.080 0.000 1.034 10 L CA -0.868 54.024 54.840 0.086 0.000 0.806 10 L CB 1.423 43.555 42.059 0.122 0.000 1.244 10 L HN -0.026 nan 8.230 nan 0.000 0.447 11 T N -3.204 111.386 114.554 0.059 0.000 2.849 11 T HA 0.059 4.408 4.350 -0.002 0.000 0.284 11 T C 1.205 175.972 174.700 0.112 0.000 1.004 11 T CA -0.679 61.458 62.100 0.061 0.000 1.021 11 T CB 0.910 69.758 68.868 -0.034 0.000 1.013 11 T HN 0.805 nan 8.240 nan 0.000 0.527 12 W N 0.951 122.266 121.300 0.026 0.000 2.392 12 W HA -0.009 4.648 4.660 -0.005 0.000 0.279 12 W C 1.073 177.639 176.519 0.079 0.000 1.225 12 W CA 0.475 57.847 57.345 0.044 0.000 1.233 12 W CB -0.763 28.699 29.460 0.003 0.000 1.122 12 W HN 0.478 nan 8.180 nan 0.000 0.561 13 K N 1.397 121.437 120.400 -0.600 0.000 2.057 13 K HA -0.122 4.196 4.320 -0.002 0.000 0.206 13 K C 1.903 178.360 176.600 -0.239 0.000 1.050 13 K CA 1.821 57.712 56.287 -0.659 0.000 0.935 13 K CB -0.510 31.551 32.500 -0.731 0.000 0.715 13 K HN 0.363 nan 8.250 nan 0.000 0.439 14 E N -0.491 119.634 120.200 -0.126 0.000 2.077 14 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 14 E C 1.990 178.599 176.600 0.014 0.000 0.989 14 E CA 1.133 57.505 56.400 -0.046 0.000 0.800 14 E CB -0.311 29.383 29.700 -0.009 0.000 0.746 14 E HN 0.277 nan 8.360 nan 0.000 0.452 15 Y N 2.040 122.321 120.300 -0.031 0.000 2.145 15 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 15 Y C 2.294 178.192 175.900 -0.003 0.000 1.145 15 Y CA 1.995 60.094 58.100 -0.001 0.000 1.148 15 Y CB -0.116 38.360 38.460 0.028 0.000 0.981 15 Y HN -0.017 nan 8.280 nan 0.000 0.507 16 E N 0.036 120.250 120.200 0.023 0.000 2.070 16 E HA -0.280 4.069 4.350 -0.002 0.000 0.197 16 E C 2.276 178.800 176.600 -0.128 0.000 1.004 16 E CA 1.289 57.664 56.400 -0.041 0.000 0.805 16 E CB -0.366 29.390 29.700 0.093 0.000 0.744 16 E HN 0.582 nan 8.360 nan 0.000 0.451 17 A N 1.457 124.206 122.820 -0.117 0.000 1.883 17 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 17 A C 2.164 179.671 177.584 -0.129 0.000 1.186 17 A CA 1.427 53.398 52.037 -0.110 0.000 0.624 17 A CB -0.476 18.464 19.000 -0.099 0.000 0.822 17 A HN 0.139 nan 8.150 nan 0.000 0.444 18 R N -0.429 119.976 120.500 -0.158 0.000 2.091 18 R HA -0.091 4.248 4.340 -0.002 0.000 0.238 18 R C 2.078 178.251 176.300 -0.212 0.000 1.136 18 R CA 1.505 57.504 56.100 -0.167 0.000 0.959 18 R CB -1.294 28.911 30.300 -0.159 0.000 0.856 18 R HN 0.450 nan 8.270 nan 0.000 0.437 19 V N 1.121 120.845 119.914 -0.317 0.000 2.548 19 V HA -0.119 4.000 4.120 -0.002 0.000 0.249 19 V C 2.463 178.463 176.094 -0.157 0.000 1.055 19 V CA 1.462 63.594 62.300 -0.279 0.000 1.065 19 V CB -0.782 30.817 31.823 -0.373 0.000 0.681 19 V HN 0.277 nan 8.190 nan 0.000 0.462 20 A N 0.297 123.040 122.820 -0.129 0.000 2.070 20 A HA -0.096 4.223 4.320 -0.002 0.000 0.220 20 A C 2.411 179.952 177.584 -0.071 0.000 1.159 20 A CA 1.752 53.743 52.037 -0.077 0.000 0.656 20 A CB -0.585 18.379 19.000 -0.061 0.000 0.800 20 A HN 0.565 nan 8.150 nan 0.000 0.453 21 A N -1.621 121.147 122.820 -0.086 0.000 1.978 21 A HA 0.242 4.561 4.320 -0.002 0.000 0.220 21 A C 2.272 179.815 177.584 -0.068 0.000 1.170 21 A CA 1.869 53.863 52.037 -0.072 0.000 0.636 21 A CB -0.962 17.990 19.000 -0.079 0.000 0.810 21 A HN 1.918 nan 8.150 nan 0.000 0.448 22 G N -0.721 108.030 108.800 -0.082 0.000 2.195 22 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.246 22 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.246 22 G C 0.214 175.058 174.900 -0.094 0.000 0.984 22 G CA 0.993 46.047 45.100 -0.077 0.000 0.633 22 G HN 1.038 nan 8.290 nan 0.000 0.525 23 D N -0.582 119.757 120.400 -0.101 0.000 2.599 23 D HA 0.318 4.957 4.640 -0.002 0.000 0.249 23 D C 0.674 176.888 176.300 -0.144 0.000 1.313 23 D CA 0.047 53.980 54.000 -0.111 0.000 0.815 23 D CB -0.783 39.976 40.800 -0.068 0.000 1.077 23 D HN 0.408 nan 8.370 nan 0.000 0.492 24 C N 1.200 120.402 119.300 -0.164 0.000 2.629 24 C HA 0.452 4.911 4.460 -0.002 0.000 0.410 24 C C 0.297 175.149 174.990 -0.229 0.000 1.339 24 C CA -0.149 58.766 59.018 -0.171 0.000 1.810 24 C CB -0.445 27.189 27.740 -0.176 0.000 2.549 24 C HN 0.204 nan 8.230 nan 0.000 0.589 25 V N 8.303 128.098 119.914 -0.198 0.000 2.435 25 V HA 0.456 4.574 4.120 -0.002 0.000 0.290 25 V C 0.152 176.171 176.094 -0.126 0.000 1.030 25 V CA -0.300 61.853 62.300 -0.246 0.000 0.881 25 V CB 1.408 33.132 31.823 -0.165 0.000 0.983 25 V HN 0.746 nan 8.190 nan 0.000 0.445 26 L N 5.409 126.568 121.223 -0.108 0.000 2.334 26 L HA 0.681 5.020 4.340 -0.002 0.000 0.273 26 L C -0.416 176.473 176.870 0.031 0.000 1.013 26 L CA -0.514 54.328 54.840 0.003 0.000 0.816 26 L CB 1.971 44.072 42.059 0.070 0.000 1.278 26 L HN 0.489 nan 8.230 nan 0.000 0.431 27 M N 4.169 123.799 119.600 0.049 0.000 2.326 27 M HA 0.426 4.905 4.480 -0.002 0.000 0.306 27 M C -1.370 174.978 176.300 0.081 0.000 1.054 27 M CA -0.633 54.702 55.300 0.059 0.000 0.922 27 M CB 2.691 35.307 32.600 0.026 0.000 1.632 27 M HN 0.267 nan 8.290 nan 0.000 0.436 28 L N 5.994 127.273 121.223 0.093 0.000 2.318 28 L HA 0.638 4.977 4.340 -0.002 0.000 0.277 28 L C -2.704 174.226 176.870 0.100 0.000 1.008 28 L CA -1.575 53.326 54.840 0.101 0.000 0.846 28 L CB 1.397 43.519 42.059 0.105 0.000 1.220 28 L HN 0.302 nan 8.230 nan 0.000 0.423 29 P HA 0.267 nan 4.420 nan 0.000 0.281 29 P C -1.268 176.100 177.300 0.113 0.000 1.252 29 P CA -0.165 63.001 63.100 0.110 0.000 0.778 29 P CB 1.270 33.038 31.700 0.113 0.000 0.895 30 V N 3.686 123.679 119.914 0.131 0.000 2.409 30 V HA 0.615 4.734 4.120 -0.002 0.000 0.290 30 V C 0.736 176.938 176.094 0.180 0.000 1.017 30 V CA -0.083 62.303 62.300 0.142 0.000 0.841 30 V CB 1.180 33.091 31.823 0.146 0.000 1.003 30 V HN 0.767 nan 8.190 nan 0.000 0.426 31 G N 3.027 111.912 108.800 0.142 0.000 3.341 31 G HA2 0.978 4.937 3.960 -0.002 0.000 0.177 31 G HA3 0.978 4.937 3.960 -0.002 0.000 0.177 31 G C -0.417 174.524 174.900 0.068 0.000 1.236 31 G CA -0.088 45.099 45.100 0.146 0.000 0.888 31 G HN 1.318 nan 8.290 nan 0.000 0.644 32 A N -2.020 120.765 122.820 -0.058 0.000 2.522 32 A HA 0.521 4.839 4.320 -0.002 0.000 0.294 32 A C -2.240 175.230 177.584 -0.189 0.000 1.001 32 A CA -0.482 51.438 52.037 -0.195 0.000 0.642 32 A CB 0.910 19.564 19.000 -0.576 0.000 1.326 32 A HN 1.473 nan 8.150 nan 0.000 0.435 33 L N 1.116 122.225 121.223 -0.191 0.000 2.277 33 L HA 0.791 5.130 4.340 -0.002 0.000 0.284 33 L C -0.133 176.713 176.870 -0.040 0.000 1.028 33 L CA 0.330 55.087 54.840 -0.137 0.000 0.835 33 L CB 0.719 42.678 42.059 -0.168 0.000 1.215 33 L HN 0.774 nan 8.230 nan 0.000 0.425 34 E N 2.511 122.736 120.200 0.042 0.000 2.343 34 E HA 0.340 4.689 4.350 -0.002 0.000 0.278 34 E C -1.306 175.409 176.600 0.192 0.000 0.910 34 E CA -0.867 55.585 56.400 0.087 0.000 0.757 34 E CB 1.520 31.264 29.700 0.073 0.000 1.218 34 E HN 0.652 nan 8.360 nan 0.000 0.435 35 Q N 1.999 121.832 119.800 0.054 0.000 2.349 35 Q HA 0.073 4.411 4.340 -0.002 0.000 0.287 35 Q C -0.908 175.079 176.000 -0.022 0.000 1.044 35 Q CA 0.860 56.676 55.803 0.021 0.000 0.918 35 Q CB 0.391 29.055 28.738 -0.123 0.000 1.242 35 Q HN 0.517 nan 8.270 nan 0.000 0.405 36 H N 1.604 120.621 119.070 -0.087 0.000 2.676 36 H HA 0.500 5.056 4.556 -0.001 0.000 0.238 36 H C 0.131 175.335 175.328 -0.208 0.000 1.276 36 H CA 0.437 56.354 56.048 -0.219 0.000 0.983 36 H CB 0.686 30.305 29.762 -0.238 0.000 2.000 36 H HN 1.106 nan 8.280 nan 0.000 0.584 37 G N -0.456 108.328 108.800 -0.027 0.000 2.698 37 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.225 37 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.225 37 G C 0.249 175.290 174.900 0.234 0.000 1.345 37 G CA -0.209 44.946 45.100 0.092 0.000 0.871 37 G HN 0.623 nan 8.290 nan 0.000 0.540 38 H N 0.218 119.388 119.070 0.167 0.000 2.551 38 H HA 0.049 4.604 4.556 -0.002 0.000 0.266 38 H C 1.920 177.326 175.328 0.131 0.000 0.964 38 H CA 0.825 56.952 56.048 0.131 0.000 1.180 38 H CB 0.213 30.058 29.762 0.138 0.000 1.408 38 H HN 0.643 nan 8.280 nan 0.000 0.563 39 H N -0.938 118.220 119.070 0.147 0.000 2.652 39 H HA 0.267 4.822 4.556 -0.001 0.000 0.274 39 H C 0.253 175.616 175.328 0.058 0.000 1.021 39 H CA -0.168 55.931 56.048 0.085 0.000 1.187 39 H CB 0.433 30.229 29.762 0.056 0.000 1.505 39 H HN 0.210 nan 8.280 nan 0.000 0.530 40 M N 1.600 120.952 119.600 -0.412 0.000 2.593 40 M HA 0.400 4.879 4.480 -0.002 0.000 0.290 40 M C -0.504 175.702 176.300 -0.157 0.000 1.244 40 M CA -0.807 54.303 55.300 -0.317 0.000 0.857 40 M CB 2.571 34.871 32.600 -0.500 0.000 1.738 40 M HN 0.284 nan 8.290 nan 0.000 0.461 41 C N 1.299 120.519 119.300 -0.134 0.000 2.639 41 C HA 0.357 4.816 4.460 -0.002 0.000 0.360 41 C C 1.302 176.219 174.990 -0.121 0.000 1.351 41 C CA -0.527 58.427 59.018 -0.107 0.000 2.408 41 C CB -0.054 27.613 27.740 -0.121 0.000 2.517 41 C HN 1.029 nan 8.230 nan 0.000 0.696 42 M N 2.027 121.584 119.600 -0.073 0.000 2.556 42 M HA 0.022 4.501 4.480 -0.002 0.000 0.245 42 M C 1.252 177.495 176.300 -0.095 0.000 1.128 42 M CA 0.504 55.792 55.300 -0.021 0.000 1.069 42 M CB -0.537 32.074 32.600 0.018 0.000 1.469 42 M HN 0.932 nan 8.290 nan 0.000 0.494 43 N N 0.232 118.832 118.700 -0.166 0.000 2.276 43 N HA 0.017 4.756 4.740 -0.002 0.000 0.212 43 N C 0.931 176.315 175.510 -0.211 0.000 1.127 43 N CA 0.042 52.982 53.050 -0.184 0.000 0.834 43 N CB -0.730 37.641 38.487 -0.194 0.000 1.014 43 N HN 0.046 nan 8.380 nan 0.000 0.491 44 V N 0.963 120.687 119.914 -0.315 0.000 2.278 44 V HA -0.277 3.842 4.120 -0.002 0.000 0.251 44 V C 1.417 177.453 176.094 -0.096 0.000 1.062 44 V CA 2.189 64.302 62.300 -0.312 0.000 1.038 44 V CB -0.474 30.936 31.823 -0.689 0.000 0.646 44 V HN 0.314 nan 8.190 nan 0.000 0.447 45 D N -0.610 119.783 120.400 -0.010 0.000 2.351 45 D HA -0.081 4.558 4.640 -0.002 0.000 0.216 45 D C 1.835 178.223 176.300 0.147 0.000 0.968 45 D CA 0.834 54.951 54.000 0.194 0.000 0.899 45 D CB 0.123 41.090 40.800 0.278 0.000 0.907 45 D HN 0.398 nan 8.370 nan 0.000 0.514 46 V N 0.114 120.045 119.914 0.027 0.000 2.581 46 V HA -0.024 4.095 4.120 -0.002 0.000 0.240 46 V C 2.516 178.611 176.094 0.002 0.000 1.054 46 V CA 0.314 62.619 62.300 0.009 0.000 1.076 46 V CB -0.066 31.716 31.823 -0.068 0.000 0.748 46 V HN 0.120 nan 8.190 nan 0.000 0.474 47 L N -0.211 120.976 121.223 -0.059 0.000 2.012 47 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 47 L C 2.442 179.347 176.870 0.058 0.000 1.073 47 L CA 1.722 56.526 54.840 -0.060 0.000 0.748 47 L CB -0.613 41.303 42.059 -0.240 0.000 0.891 47 L HN 0.310 nan 8.230 nan 0.000 0.431 48 L N -0.171 121.076 121.223 0.041 0.000 1.976 48 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 48 L C -0.003 176.763 176.870 -0.174 0.000 1.071 48 L CA 1.364 56.174 54.840 -0.051 0.000 0.746 48 L CB -2.245 39.797 42.059 -0.028 0.000 0.890 48 L HN 0.234 nan 8.230 nan 0.000 0.432 49 P HA -0.143 nan 4.420 nan 0.000 0.218 49 P C 1.464 178.769 177.300 0.009 0.000 1.148 49 P CA 1.578 64.663 63.100 -0.025 0.000 0.822 49 P CB -0.141 31.662 31.700 0.171 0.000 0.784 50 T N 0.240 114.829 114.554 0.058 0.000 2.777 50 T HA -0.049 4.300 4.350 -0.002 0.000 0.266 50 T C 2.133 176.908 174.700 0.126 0.000 1.040 50 T CA 1.663 63.836 62.100 0.121 0.000 1.141 50 T CB -0.827 68.124 68.868 0.138 0.000 0.868 50 T HN 0.091 nan 8.240 nan 0.000 0.444 51 A N 1.086 123.962 122.820 0.093 0.000 1.877 51 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 51 A C 2.592 180.171 177.584 -0.009 0.000 1.186 51 A CA 1.442 53.522 52.037 0.072 0.000 0.620 51 A CB -1.085 17.948 19.000 0.056 0.000 0.822 51 A HN 0.346 nan 8.150 nan 0.000 0.443 52 V N -0.972 118.897 119.914 -0.075 0.000 2.343 52 V HA -0.320 3.798 4.120 -0.002 0.000 0.247 52 V C 2.670 178.722 176.094 -0.070 0.000 1.051 52 V CA 2.005 64.244 62.300 -0.102 0.000 1.036 52 V CB -1.112 30.606 31.823 -0.175 0.000 0.654 52 V HN 0.718 nan 8.190 nan 0.000 0.451 53 C N -0.318 118.957 119.300 -0.042 0.000 2.413 53 C HA -0.199 4.260 4.460 -0.002 0.000 0.276 53 C C 2.844 177.777 174.990 -0.095 0.000 1.236 53 C CA 1.682 60.673 59.018 -0.046 0.000 1.735 53 C CB -0.893 26.846 27.740 -0.001 0.000 2.031 53 C HN 0.607 nan 8.230 nan 0.000 0.474 54 K N 0.435 120.782 120.400 -0.087 0.000 2.032 54 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 54 K C 2.250 178.776 176.600 -0.123 0.000 1.048 54 K CA 1.559 57.742 56.287 -0.174 0.000 0.927 54 K CB -0.209 32.282 32.500 -0.016 0.000 0.712 54 K HN 0.459 nan 8.250 nan 0.000 0.441 55 R N 0.018 120.475 120.500 -0.072 0.000 2.092 55 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 55 R C 2.301 178.561 176.300 -0.068 0.000 1.119 55 R CA 1.147 57.209 56.100 -0.063 0.000 0.970 55 R CB -0.153 30.115 30.300 -0.053 0.000 0.864 55 R HN 0.064 nan 8.270 nan 0.000 0.440 56 V N 0.878 120.747 119.914 -0.075 0.000 2.323 56 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 56 V C 2.413 178.466 176.094 -0.069 0.000 1.041 56 V CA 1.910 64.168 62.300 -0.069 0.000 1.025 56 V CB -0.638 31.139 31.823 -0.076 0.000 0.656 56 V HN 0.389 nan 8.190 nan 0.000 0.451 57 A N -0.173 122.592 122.820 -0.092 0.000 1.940 57 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 57 A C 2.132 179.661 177.584 -0.093 0.000 1.176 57 A CA 2.054 54.030 52.037 -0.102 0.000 0.631 57 A CB -0.505 18.397 19.000 -0.163 0.000 0.814 57 A HN 0.652 nan 8.150 nan 0.000 0.446 58 E N -0.623 119.519 120.200 -0.096 0.000 2.153 58 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 58 E C 2.273 178.843 176.600 -0.051 0.000 0.988 58 E CA 1.109 57.465 56.400 -0.073 0.000 0.811 58 E CB -0.147 29.513 29.700 -0.066 0.000 0.746 58 E HN 0.573 nan 8.360 nan 0.000 0.466 59 R N 0.457 120.929 120.500 -0.047 0.000 2.127 59 R HA 0.036 4.375 4.340 -0.002 0.000 0.217 59 R C 2.416 178.700 176.300 -0.027 0.000 1.074 59 R CA 1.053 57.133 56.100 -0.033 0.000 0.991 59 R CB -0.098 30.184 30.300 -0.029 0.000 0.895 59 R HN 0.325 nan 8.270 nan 0.000 0.450 60 I N -4.064 116.489 120.570 -0.029 0.000 4.057 60 I HA 0.416 4.585 4.170 -0.002 0.000 0.334 60 I C 0.627 176.729 176.117 -0.026 0.000 1.308 60 I CA 0.344 61.633 61.300 -0.019 0.000 1.125 60 I CB 0.865 38.862 38.000 -0.006 0.000 1.034 60 I HN 0.153 nan 8.210 nan 0.000 0.401 61 G N 2.075 110.852 108.800 -0.039 0.000 2.171 61 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.238 61 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.238 61 G C 0.185 175.053 174.900 -0.052 0.000 1.039 61 G CA 0.091 45.164 45.100 -0.045 0.000 0.759 61 G HN 0.905 nan 8.290 nan 0.000 0.501 62 A N -0.923 121.863 122.820 -0.057 0.000 2.247 62 A HA 0.965 5.284 4.320 -0.002 0.000 0.313 62 A C 0.212 177.755 177.584 -0.068 0.000 1.109 62 A CA -0.558 51.444 52.037 -0.059 0.000 0.890 62 A CB 0.982 19.954 19.000 -0.046 0.000 1.239 62 A HN 0.887 nan 8.150 nan 0.000 0.506 63 L N -0.225 120.970 121.223 -0.046 0.000 2.370 63 L HA 0.555 4.894 4.340 -0.002 0.000 0.266 63 L C -1.164 175.690 176.870 -0.027 0.000 1.002 63 L CA -0.969 53.852 54.840 -0.033 0.000 0.818 63 L CB 2.167 44.260 42.059 0.057 0.000 1.325 63 L HN 0.392 nan 8.230 nan 0.000 0.418 64 V N 3.008 122.879 119.914 -0.071 0.000 2.384 64 V HA 0.396 4.515 4.120 -0.002 0.000 0.287 64 V C 0.377 176.551 176.094 0.133 0.000 1.020 64 V CA -0.600 61.693 62.300 -0.012 0.000 0.850 64 V CB 1.516 33.242 31.823 -0.162 0.000 0.987 64 V HN 0.630 nan 8.190 nan 0.000 0.436 65 M N 5.165 124.846 119.600 0.134 0.000 2.228 65 M HA 0.387 4.866 4.480 -0.002 0.000 0.326 65 M C -2.320 174.073 176.300 0.156 0.000 1.122 65 M CA -2.240 53.142 55.300 0.137 0.000 1.161 65 M CB 0.125 32.793 32.600 0.114 0.000 1.437 65 M HN 0.270 nan 8.290 nan 0.000 0.465 66 P HA 0.087 nan 4.420 nan 0.000 0.265 66 P C -0.051 177.301 177.300 0.086 0.000 1.193 66 P CA 0.117 63.272 63.100 0.091 0.000 0.765 66 P CB 0.332 32.064 31.700 0.053 0.000 0.823 67 G N 2.941 111.786 108.800 0.075 0.000 2.503 67 G HA2 0.348 4.307 3.960 -0.002 0.000 0.257 67 G HA3 0.348 4.307 3.960 -0.002 0.000 0.257 67 G C -0.495 174.439 174.900 0.055 0.000 1.214 67 G CA -0.671 44.472 45.100 0.071 0.000 0.839 67 G HN 0.426 nan 8.290 nan 0.000 0.559 68 L N 2.151 123.416 121.223 0.071 0.000 2.369 68 L HA 0.097 4.436 4.340 -0.002 0.000 0.279 68 L C 1.341 178.234 176.870 0.038 0.000 1.108 68 L CA -0.530 54.357 54.840 0.079 0.000 0.852 68 L CB 1.271 43.392 42.059 0.105 0.000 1.169 68 L HN 0.577 nan 8.230 nan 0.000 0.452 69 Q N 2.687 122.484 119.800 -0.005 0.000 2.245 69 Q HA 0.002 4.341 4.340 -0.002 0.000 0.201 69 Q C -0.488 175.276 176.000 -0.392 0.000 0.955 69 Q CA 1.103 56.773 55.803 -0.222 0.000 0.870 69 Q CB 0.040 28.571 28.738 -0.345 0.000 0.945 69 Q HN 0.509 nan 8.270 nan 0.000 0.461 70 Y N -0.489 119.815 120.300 0.006 0.000 2.364 70 Y HA 0.617 5.165 4.550 -0.003 0.000 0.340 70 Y C 0.771 176.682 175.900 0.018 0.000 0.975 70 Y CA -0.749 57.346 58.100 -0.008 0.000 1.089 70 Y CB 1.894 40.347 38.460 -0.012 0.000 1.192 70 Y HN -0.100 nan 8.280 nan 0.000 0.454 71 G N 0.636 109.512 108.800 0.128 0.000 3.175 71 G HA2 0.291 4.250 3.960 -0.002 0.000 0.255 71 G HA3 0.291 4.250 3.960 -0.002 0.000 0.255 71 G C -1.826 173.200 174.900 0.211 0.000 1.352 71 G CA -0.723 44.491 45.100 0.189 0.000 1.037 71 G HN 0.490 nan 8.290 nan 0.000 0.556 72 Y N 0.792 121.221 120.300 0.214 0.000 2.357 72 Y HA 0.332 4.880 4.550 -0.002 0.000 0.340 72 Y C 1.165 177.185 175.900 0.200 0.000 1.260 72 Y CA -0.082 58.070 58.100 0.088 0.000 1.425 72 Y CB 0.536 39.000 38.460 0.007 0.000 1.326 72 Y HN 0.364 nan 8.280 nan 0.000 0.580 73 K N 2.393 122.151 120.400 -1.070 0.000 2.530 73 K HA -0.016 4.303 4.320 -0.002 0.000 0.280 73 K C 0.125 176.628 176.600 -0.162 0.000 1.004 73 K CA 0.375 56.292 56.287 -0.616 0.000 1.071 73 K CB 0.180 32.193 32.500 -0.811 0.000 0.876 73 K HN 0.569 nan 8.250 nan 0.000 0.487 74 S N 2.857 118.572 115.700 0.026 0.000 2.533 74 S HA 0.002 4.471 4.470 -0.002 0.000 0.282 74 S C -0.402 174.258 174.600 0.101 0.000 1.304 74 S CA -0.655 57.612 58.200 0.112 0.000 1.063 74 S CB 0.401 63.635 63.200 0.057 0.000 0.881 74 S HN 0.288 nan 8.310 nan 0.000 0.493 75 Q N 3.089 122.950 119.800 0.101 0.000 2.256 75 Q HA 0.214 4.552 4.340 -0.002 0.000 0.257 75 Q C 0.959 176.960 176.000 0.002 0.000 0.936 75 Q CA -0.366 55.506 55.803 0.115 0.000 0.903 75 Q CB 1.428 30.263 28.738 0.162 0.000 1.263 75 Q HN 0.923 nan 8.270 nan 0.000 0.440 76 Q N 2.815 122.604 119.800 -0.019 0.000 2.062 76 Q HA -0.228 4.111 4.340 -0.002 0.000 0.209 76 Q C 0.750 176.552 176.000 -0.330 0.000 0.996 76 Q CA 2.045 57.786 55.803 -0.103 0.000 0.859 76 Q CB 0.227 28.870 28.738 -0.159 0.000 0.920 76 Q HN 0.458 nan 8.270 nan 0.000 0.415 77 K N -0.506 119.570 120.400 -0.540 0.000 2.442 77 K HA -0.063 4.255 4.320 -0.002 0.000 0.198 77 K C 1.800 178.214 176.600 -0.310 0.000 1.042 77 K CA 1.165 57.021 56.287 -0.717 0.000 0.958 77 K CB 0.209 32.337 32.500 -0.620 0.000 0.766 77 K HN 0.336 nan 8.250 nan 0.000 0.474 78 S N -2.186 113.388 115.700 -0.211 0.000 2.818 78 S HA 0.091 4.560 4.470 -0.002 0.000 0.251 78 S C 1.651 176.083 174.600 -0.280 0.000 1.083 78 S CA 0.039 58.116 58.200 -0.205 0.000 0.871 78 S CB 0.739 63.858 63.200 -0.135 0.000 0.831 78 S HN 0.207 nan 8.310 nan 0.000 0.470 79 G N -0.230 108.372 108.800 -0.329 0.000 3.274 79 G HA2 0.519 4.478 3.960 -0.002 0.000 0.250 79 G HA3 0.519 4.478 3.960 -0.002 0.000 0.250 79 G C 0.981 175.508 174.900 -0.621 0.000 1.024 79 G CA 0.034 44.688 45.100 -0.743 0.000 0.840 79 G HN 1.328 nan 8.290 nan 0.000 0.522 80 G N -0.870 107.789 108.800 -0.235 0.000 2.317 80 G HA2 0.329 4.288 3.960 -0.002 0.000 0.227 80 G HA3 0.329 4.288 3.960 -0.002 0.000 0.227 80 G C 0.837 175.900 174.900 0.272 0.000 1.042 80 G CA 0.695 45.779 45.100 -0.027 0.000 0.623 80 G HN 2.198 nan 8.290 nan 0.000 0.509 81 G N -0.872 108.038 108.800 0.184 0.000 2.528 81 G HA2 0.300 4.258 3.960 -0.002 0.000 0.681 81 G HA3 0.300 4.258 3.960 -0.002 0.000 0.681 81 G C -0.384 174.725 174.900 0.348 0.000 1.340 81 G CA 0.379 45.719 45.100 0.400 0.000 0.855 81 G HN 1.073 nan 8.290 nan 0.000 0.649 82 N N 0.110 118.997 118.700 0.312 0.000 2.413 82 N HA 0.067 4.806 4.740 -0.002 0.000 0.207 82 N C 1.671 177.308 175.510 0.213 0.000 1.206 82 N CA 0.807 53.971 53.050 0.190 0.000 0.832 82 N CB -0.019 38.526 38.487 0.097 0.000 1.037 82 N HN 0.678 nan 8.380 nan 0.000 0.467 83 H N -2.208 116.957 119.070 0.158 0.000 2.575 83 H HA 0.116 4.672 4.556 -0.001 0.000 0.267 83 H C -0.236 175.099 175.328 0.012 0.000 0.966 83 H CA -0.331 55.744 56.048 0.046 0.000 1.165 83 H CB -0.457 29.284 29.762 -0.034 0.000 1.433 83 H HN 0.020 nan 8.280 nan 0.000 0.544 84 F N 2.936 122.659 119.950 -0.378 0.000 2.418 84 F HA 0.347 4.873 4.527 -0.002 0.000 0.341 84 F C -1.654 174.098 175.800 -0.080 0.000 1.120 84 F CA -2.104 55.752 58.000 -0.240 0.000 1.232 84 F CB 0.498 39.362 39.000 -0.227 0.000 1.175 84 F HN 0.017 nan 8.300 nan 0.000 0.569 85 P HA 0.319 nan 4.420 nan 0.000 0.274 85 P C 0.607 177.973 177.300 0.111 0.000 1.246 85 P CA 0.497 63.654 63.100 0.095 0.000 0.795 85 P CB 0.945 32.688 31.700 0.071 0.000 1.006 86 G N 0.072 108.918 108.800 0.078 0.000 2.990 86 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.225 86 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.225 86 G C 0.325 175.266 174.900 0.070 0.000 1.304 86 G CA 0.400 45.541 45.100 0.070 0.000 0.816 86 G HN 0.669 nan 8.290 nan 0.000 0.528 87 T N 2.784 117.383 114.554 0.075 0.000 2.831 87 T HA 0.444 4.793 4.350 -0.002 0.000 0.291 87 T C 0.107 174.846 174.700 0.065 0.000 0.981 87 T CA 1.385 63.519 62.100 0.057 0.000 1.174 87 T CB 0.658 69.558 68.868 0.052 0.000 0.929 87 T HN 0.511 nan 8.240 nan 0.000 0.532 88 T N 4.103 118.707 114.554 0.085 0.000 2.934 88 T HA 0.419 4.768 4.350 -0.002 0.000 0.328 88 T C -0.185 174.597 174.700 0.136 0.000 1.068 88 T CA -0.702 61.472 62.100 0.123 0.000 1.018 88 T CB 0.864 69.870 68.868 0.231 0.000 1.009 88 T HN 0.467 nan 8.240 nan 0.000 0.471 89 S N 3.065 118.785 115.700 0.034 0.000 2.537 89 S HA 0.678 5.147 4.470 -0.002 0.000 0.301 89 S C -0.001 174.567 174.600 -0.054 0.000 1.092 89 S CA -0.929 57.263 58.200 -0.014 0.000 1.048 89 S CB 1.077 64.214 63.200 -0.105 0.000 1.053 89 S HN 0.483 nan 8.310 nan 0.000 0.501 90 L N 1.455 122.654 121.223 -0.039 0.000 2.416 90 L HA 0.493 4.832 4.340 -0.002 0.000 0.262 90 L C -0.038 176.787 176.870 -0.074 0.000 1.093 90 L CA -1.039 53.772 54.840 -0.049 0.000 0.801 90 L CB 0.605 42.666 42.059 0.004 0.000 1.191 90 L HN 0.481 nan 8.230 nan 0.000 0.459 91 D N 0.465 120.831 120.400 -0.056 0.000 2.344 91 D HA 0.136 4.775 4.640 -0.002 0.000 0.244 91 D C 0.951 177.213 176.300 -0.063 0.000 1.134 91 D CA 0.218 54.197 54.000 -0.036 0.000 0.930 91 D CB 1.601 42.384 40.800 -0.029 0.000 1.175 91 D HN 0.674 nan 8.370 nan 0.000 0.437 92 G N 0.707 109.409 108.800 -0.162 0.000 2.446 92 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 92 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 92 G C 1.406 176.219 174.900 -0.145 0.000 1.168 92 G CA 1.233 45.949 45.100 -0.639 0.000 0.771 92 G HN 0.534 nan 8.290 nan 0.000 0.551 93 A N 0.243 123.051 122.820 -0.020 0.000 1.940 93 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 93 A C 2.542 180.136 177.584 0.016 0.000 1.176 93 A CA 2.521 54.575 52.037 0.029 0.000 0.631 93 A CB -0.915 18.099 19.000 0.023 0.000 0.814 93 A HN 0.329 nan 8.150 nan 0.000 0.446 94 T N -0.011 114.539 114.554 -0.007 0.000 2.708 94 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 94 T C 1.841 176.553 174.700 0.019 0.000 1.037 94 T CA 1.485 63.584 62.100 -0.001 0.000 1.146 94 T CB -0.371 68.486 68.868 -0.017 0.000 0.865 94 T HN 0.321 nan 8.240 nan 0.000 0.435 95 L N 1.143 122.380 121.223 0.022 0.000 2.027 95 L HA -0.035 4.304 4.340 -0.002 0.000 0.206 95 L C 2.501 179.423 176.870 0.087 0.000 1.074 95 L CA 1.874 56.754 54.840 0.066 0.000 0.745 95 L CB -1.369 40.739 42.059 0.081 0.000 0.898 95 L HN 0.165 nan 8.230 nan 0.000 0.433 96 T N -0.374 114.241 114.554 0.103 0.000 2.684 96 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 96 T C 1.673 176.406 174.700 0.056 0.000 1.036 96 T CA 1.431 63.595 62.100 0.108 0.000 1.148 96 T CB -0.917 68.032 68.868 0.135 0.000 0.863 96 T HN 0.611 nan 8.240 nan 0.000 0.436 97 G N 0.763 109.588 108.800 0.041 0.000 2.422 97 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 97 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 97 G C 1.714 176.625 174.900 0.017 0.000 1.146 97 G CA 1.439 46.551 45.100 0.021 0.000 0.769 97 G HN 0.456 nan 8.290 nan 0.000 0.547 98 T N 0.805 115.377 114.554 0.030 0.000 2.708 98 T HA -0.102 4.246 4.350 -0.002 0.000 0.266 98 T C 2.544 177.262 174.700 0.030 0.000 1.037 98 T CA 1.212 63.331 62.100 0.032 0.000 1.146 98 T CB -0.301 68.597 68.868 0.050 0.000 0.865 98 T HN 0.054 nan 8.240 nan 0.000 0.435 99 V N 1.694 121.632 119.914 0.041 0.000 2.343 99 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 99 V C 2.680 178.773 176.094 -0.003 0.000 1.051 99 V CA 1.997 64.318 62.300 0.034 0.000 1.036 99 V CB -0.720 31.133 31.823 0.050 0.000 0.654 99 V HN 0.525 nan 8.190 nan 0.000 0.451 100 Q N -0.197 119.596 119.800 -0.011 0.000 2.050 100 Q HA -0.268 4.071 4.340 -0.002 0.000 0.202 100 Q C 1.917 177.881 176.000 -0.059 0.000 0.980 100 Q CA 2.205 57.982 55.803 -0.044 0.000 0.840 100 Q CB -0.174 28.544 28.738 -0.033 0.000 0.898 100 Q HN 0.624 nan 8.270 nan 0.000 0.424 101 D N 0.498 120.877 120.400 -0.035 0.000 2.117 101 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 101 D C 1.951 178.220 176.300 -0.051 0.000 0.987 101 D CA 1.155 55.132 54.000 -0.039 0.000 0.829 101 D CB -0.187 40.602 40.800 -0.018 0.000 0.961 101 D HN 0.383 nan 8.370 nan 0.000 0.460 102 I N 0.630 121.180 120.570 -0.033 0.000 2.179 102 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 102 I C 2.375 178.454 176.117 -0.064 0.000 1.088 102 I CA 0.709 61.992 61.300 -0.027 0.000 1.357 102 I CB -0.132 37.877 38.000 0.015 0.000 1.051 102 I HN -0.053 nan 8.210 nan 0.000 0.409 103 I N 0.367 120.878 120.570 -0.098 0.000 2.208 103 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 103 I C 2.794 178.730 176.117 -0.301 0.000 1.097 103 I CA 1.279 62.443 61.300 -0.226 0.000 1.363 103 I CB -0.439 37.375 38.000 -0.309 0.000 1.051 103 I HN 0.214 nan 8.210 nan 0.000 0.413 104 R N 0.957 121.329 120.500 -0.213 0.000 2.083 104 R HA -0.194 4.145 4.340 -0.002 0.000 0.237 104 R C 2.176 178.381 176.300 -0.158 0.000 1.137 104 R CA 1.563 57.556 56.100 -0.178 0.000 0.951 104 R CB -0.080 30.151 30.300 -0.115 0.000 0.851 104 R HN 0.315 nan 8.270 nan 0.000 0.434 105 E N 0.711 120.811 120.200 -0.167 0.000 2.072 105 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 105 E C 2.177 178.456 176.600 -0.535 0.000 0.985 105 E CA 1.011 57.253 56.400 -0.263 0.000 0.801 105 E CB -0.173 29.410 29.700 -0.195 0.000 0.750 105 E HN 0.418 nan 8.360 nan 0.000 0.452 106 L N 0.588 121.616 121.223 -0.326 0.000 2.042 106 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 106 L C 2.577 179.489 176.870 0.069 0.000 1.076 106 L CA 1.156 55.910 54.840 -0.143 0.000 0.749 106 L CB -0.548 41.624 42.059 0.190 0.000 0.893 106 L HN 0.071 nan 8.230 nan 0.000 0.432 107 A N 0.017 122.900 122.820 0.106 0.000 1.933 107 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 107 A C 2.431 180.076 177.584 0.102 0.000 1.175 107 A CA 1.710 53.868 52.037 0.202 0.000 0.628 107 A CB -0.573 18.442 19.000 0.025 0.000 0.814 107 A HN 0.371 nan 8.150 nan 0.000 0.444 108 R N -0.887 119.614 120.500 0.001 0.000 2.092 108 R HA -0.157 4.182 4.340 -0.002 0.000 0.231 108 R C 1.815 178.219 176.300 0.173 0.000 1.119 108 R CA 1.715 57.845 56.100 0.049 0.000 0.970 108 R CB -0.457 29.850 30.300 0.011 0.000 0.864 108 R HN 0.796 nan 8.270 nan 0.000 0.440 109 H N -1.872 117.282 119.070 0.141 0.000 2.491 109 H HA 0.042 4.597 4.556 -0.002 0.000 0.290 109 H C 1.123 176.520 175.328 0.114 0.000 1.050 109 H CA 0.356 56.507 56.048 0.172 0.000 1.309 109 H CB 0.381 30.322 29.762 0.299 0.000 1.392 109 H HN 0.605 nan 8.280 nan 0.000 0.554 110 G N 0.014 108.942 108.800 0.213 0.000 2.184 110 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.206 110 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.206 110 G C 0.372 175.310 174.900 0.065 0.000 0.995 110 G CA -0.096 45.073 45.100 0.115 0.000 0.651 110 G HN 0.611 nan 8.290 nan 0.000 0.511 111 A N -0.072 122.812 122.820 0.106 0.000 2.386 111 A HA 0.757 5.076 4.320 -0.002 0.000 0.248 111 A C 1.226 178.697 177.584 -0.189 0.000 1.082 111 A CA 0.464 52.489 52.037 -0.019 0.000 0.789 111 A CB 0.350 19.400 19.000 0.083 0.000 1.025 111 A HN 0.331 nan 8.150 nan 0.000 0.490 112 R N 0.129 120.322 120.500 -0.511 0.000 2.519 112 R HA 0.130 4.469 4.340 -0.002 0.000 0.375 112 R C -0.696 174.960 176.300 -1.075 0.000 0.926 112 R CA 0.148 55.709 56.100 -0.899 0.000 1.166 112 R CB 0.503 30.578 30.300 -0.374 0.000 1.626 112 R HN 0.794 nan 8.270 nan 0.000 0.529 113 R N 0.903 120.840 120.500 -0.938 0.000 2.473 113 R HA 0.442 4.781 4.340 -0.002 0.000 0.303 113 R C -1.295 174.611 176.300 -0.656 0.000 1.002 113 R CA -0.760 54.701 56.100 -1.065 0.000 0.884 113 R CB 2.085 31.423 30.300 -1.602 0.000 1.173 113 R HN -0.169 nan 8.270 nan 0.000 0.464 114 L N 2.806 123.888 121.223 -0.235 0.000 2.385 114 L HA 0.537 4.876 4.340 -0.002 0.000 0.273 114 L C -1.332 175.681 176.870 0.238 0.000 0.990 114 L CA -0.740 54.143 54.840 0.072 0.000 0.821 114 L CB 2.362 44.589 42.059 0.280 0.000 1.279 114 L HN 0.349 nan 8.230 nan 0.000 0.412 115 V N 6.422 126.449 119.914 0.189 0.000 2.357 115 V HA 0.420 4.539 4.120 -0.002 0.000 0.284 115 V C -0.109 176.063 176.094 0.130 0.000 1.018 115 V CA -0.449 61.964 62.300 0.189 0.000 0.841 115 V CB 1.432 33.354 31.823 0.165 0.000 0.991 115 V HN 0.618 nan 8.190 nan 0.000 0.437 116 L N 5.687 126.982 121.223 0.120 0.000 2.255 116 L HA 0.526 4.865 4.340 -0.002 0.000 0.289 116 L C -0.001 176.913 176.870 0.073 0.000 1.046 116 L CA 0.044 54.943 54.840 0.097 0.000 0.816 116 L CB 1.108 43.223 42.059 0.094 0.000 1.197 116 L HN 0.640 nan 8.230 nan 0.000 0.427 117 M N 4.642 124.286 119.600 0.074 0.000 2.055 117 M HA 0.272 4.751 4.480 -0.002 0.000 0.347 117 M C -0.453 175.902 176.300 0.091 0.000 1.123 117 M CA -0.503 54.836 55.300 0.064 0.000 1.035 117 M CB 0.651 33.290 32.600 0.066 0.000 1.484 117 M HN 0.449 nan 8.290 nan 0.000 0.428 118 N N 2.728 121.457 118.700 0.048 0.000 2.529 118 N HA 0.437 5.176 4.740 -0.002 0.000 0.278 118 N C 0.474 176.071 175.510 0.145 0.000 1.146 118 N CA 0.254 53.357 53.050 0.087 0.000 0.980 118 N CB 1.431 39.937 38.487 0.031 0.000 1.124 118 N HN 0.744 nan 8.380 nan 0.000 0.458 119 G N 0.645 109.650 108.800 0.342 0.000 3.274 119 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.250 119 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.250 119 G C -0.634 174.699 174.900 0.721 0.000 1.024 119 G CA -0.024 45.434 45.100 0.596 0.000 0.840 119 G HN 0.693 nan 8.290 nan 0.000 0.522 120 H N -0.578 118.777 119.070 0.475 0.000 2.860 120 H HA 0.363 4.918 4.556 -0.001 0.000 0.312 120 H C 0.667 176.273 175.328 0.464 0.000 0.995 120 H CA -1.352 54.953 56.048 0.429 0.000 1.311 120 H CB 0.585 30.524 29.762 0.296 0.000 1.478 120 H HN -0.001 nan 8.280 nan 0.000 0.508 121 Y N 3.810 124.221 120.300 0.184 0.000 2.062 121 Y HA -0.345 4.204 4.550 -0.002 0.000 0.276 121 Y C 1.564 177.450 175.900 -0.024 0.000 1.189 121 Y CA 2.638 60.824 58.100 0.144 0.000 1.130 121 Y CB 0.126 38.587 38.460 0.001 0.000 0.959 121 Y HN 0.725 nan 8.280 nan 0.000 0.499 122 E N 0.030 120.058 120.200 -0.286 0.000 2.331 122 E HA -0.182 4.166 4.350 -0.002 0.000 0.199 122 E C 1.725 178.384 176.600 0.098 0.000 1.008 122 E CA 1.111 57.448 56.400 -0.105 0.000 0.843 122 E CB -0.275 29.445 29.700 0.033 0.000 0.761 122 E HN 0.513 nan 8.360 nan 0.000 0.507 123 N N -0.186 118.575 118.700 0.102 0.000 2.270 123 N HA -0.067 4.672 4.740 -0.002 0.000 0.181 123 N C 1.479 177.070 175.510 0.136 0.000 1.016 123 N CA 0.854 54.059 53.050 0.260 0.000 0.870 123 N CB -0.285 38.374 38.487 0.286 0.000 0.979 123 N HN 0.007 nan 8.380 nan 0.000 0.431 124 S N 1.321 117.005 115.700 -0.027 0.000 2.427 124 S HA -0.232 4.237 4.470 -0.002 0.000 0.261 124 S C 1.840 176.350 174.600 -0.151 0.000 1.091 124 S CA 1.570 59.704 58.200 -0.110 0.000 1.251 124 S CB -0.277 62.783 63.200 -0.234 0.000 1.160 124 S HN 0.295 nan 8.310 nan 0.000 0.436 125 M N -0.184 119.239 119.600 -0.294 0.000 2.296 125 M HA 0.065 4.544 4.480 -0.002 0.000 0.265 125 M C 1.793 177.779 176.300 -0.523 0.000 1.064 125 M CA 1.204 56.232 55.300 -0.453 0.000 1.109 125 M CB -1.482 30.733 32.600 -0.642 0.000 1.396 125 M HN 0.303 nan 8.290 nan 0.000 0.430 126 F N -0.315 119.549 119.950 -0.145 0.000 2.367 126 F HA 0.019 4.545 4.527 -0.001 0.000 0.298 126 F C 2.233 178.002 175.800 -0.051 0.000 1.094 126 F CA 0.507 58.440 58.000 -0.111 0.000 1.409 126 F CB -0.619 38.303 39.000 -0.130 0.000 1.064 126 F HN 0.022 nan 8.300 nan 0.000 0.528 127 I N -0.825 119.799 120.570 0.089 0.000 2.286 127 I HA -0.212 3.956 4.170 -0.002 0.000 0.245 127 I C 2.270 178.392 176.117 0.009 0.000 1.104 127 I CA 0.684 62.022 61.300 0.064 0.000 1.397 127 I CB -0.462 37.573 38.000 0.059 0.000 1.072 127 I HN -0.086 nan 8.210 nan 0.000 0.417 128 V N 0.956 120.844 119.914 -0.043 0.000 2.287 128 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 128 V C 2.548 178.606 176.094 -0.060 0.000 1.053 128 V CA 2.291 64.554 62.300 -0.062 0.000 1.027 128 V CB -0.582 31.179 31.823 -0.105 0.000 0.646 128 V HN 0.436 nan 8.190 nan 0.000 0.447 129 E N 0.751 120.905 120.200 -0.077 0.000 2.077 129 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 129 E C 2.199 178.784 176.600 -0.024 0.000 0.989 129 E CA 1.578 57.944 56.400 -0.057 0.000 0.800 129 E CB -0.817 28.847 29.700 -0.059 0.000 0.746 129 E HN 0.470 nan 8.360 nan 0.000 0.452 130 G N 0.742 109.543 108.800 0.003 0.000 2.440 130 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 130 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 130 G C 1.695 176.578 174.900 -0.030 0.000 1.154 130 G CA 1.050 46.151 45.100 0.001 0.000 0.767 130 G HN 0.331 nan 8.290 nan 0.000 0.552 131 I N 0.647 121.202 120.570 -0.025 0.000 2.179 131 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 131 I C 2.446 178.527 176.117 -0.059 0.000 1.088 131 I CA 1.622 62.900 61.300 -0.037 0.000 1.357 131 I CB -0.253 37.744 38.000 -0.005 0.000 1.051 131 I HN 0.155 nan 8.210 nan 0.000 0.409 132 D N 0.989 121.357 120.400 -0.052 0.000 2.117 132 D HA -0.169 4.469 4.640 -0.002 0.000 0.197 132 D C 2.267 178.515 176.300 -0.086 0.000 0.987 132 D CA 1.306 55.268 54.000 -0.063 0.000 0.829 132 D CB -0.021 40.745 40.800 -0.056 0.000 0.961 132 D HN 0.211 nan 8.370 nan 0.000 0.460 133 L N -0.063 121.115 121.223 -0.076 0.000 2.083 133 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 133 L C 2.582 179.379 176.870 -0.123 0.000 1.083 133 L CA 1.091 55.879 54.840 -0.086 0.000 0.752 133 L CB -0.558 41.471 42.059 -0.051 0.000 0.899 133 L HN 0.095 nan 8.230 nan 0.000 0.433 134 A N 0.191 122.936 122.820 -0.125 0.000 1.898 134 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 134 A C 2.241 179.699 177.584 -0.209 0.000 1.181 134 A CA 1.183 53.118 52.037 -0.170 0.000 0.620 134 A CB -0.605 18.279 19.000 -0.194 0.000 0.819 134 A HN 0.341 nan 8.150 nan 0.000 0.442 135 L N -0.953 120.160 121.223 -0.184 0.000 2.141 135 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 135 L C 2.775 179.525 176.870 -0.201 0.000 1.094 135 L CA 1.566 56.308 54.840 -0.164 0.000 0.763 135 L CB -0.499 41.505 42.059 -0.091 0.000 0.908 135 L HN 0.495 nan 8.230 nan 0.000 0.437 136 R N 0.617 120.969 120.500 -0.247 0.000 2.073 136 R HA -0.201 4.138 4.340 -0.002 0.000 0.234 136 R C 2.112 178.003 176.300 -0.681 0.000 1.134 136 R CA 1.697 57.546 56.100 -0.418 0.000 0.952 136 R CB -0.113 29.976 30.300 -0.351 0.000 0.850 136 R HN 0.362 nan 8.270 nan 0.000 0.433 137 E N 0.377 120.312 120.200 -0.442 0.000 2.077 137 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 137 E C 2.128 178.610 176.600 -0.197 0.000 0.989 137 E CA 1.375 57.588 56.400 -0.311 0.000 0.800 137 E CB -0.053 29.564 29.700 -0.139 0.000 0.746 137 E HN 0.374 nan 8.360 nan 0.000 0.452 138 L N 0.336 121.451 121.223 -0.180 0.000 2.079 138 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 138 L C 2.624 179.462 176.870 -0.054 0.000 1.081 138 L CA 1.164 55.944 54.840 -0.100 0.000 0.752 138 L CB -0.450 41.541 42.059 -0.113 0.000 0.896 138 L HN 0.108 nan 8.230 nan 0.000 0.433 139 R N -0.846 119.586 120.500 -0.113 0.000 2.091 139 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 139 R C 2.306 178.667 176.300 0.101 0.000 1.136 139 R CA 1.493 57.573 56.100 -0.034 0.000 0.959 139 R CB -0.433 29.817 30.300 -0.084 0.000 0.856 139 R HN 0.279 nan 8.270 nan 0.000 0.437 140 Y N 0.101 120.399 120.300 -0.003 0.000 2.333 140 Y HA -0.080 4.469 4.550 -0.002 0.000 0.290 140 Y C 2.191 178.091 175.900 -0.000 0.000 1.144 140 Y CA 0.487 58.586 58.100 -0.003 0.000 1.228 140 Y CB -0.634 37.822 38.460 -0.008 0.000 0.985 140 Y HN 0.097 nan 8.280 nan 0.000 0.542 141 A N -0.897 122.010 122.820 0.146 0.000 2.251 141 A HA 0.441 4.760 4.320 -0.002 0.000 0.209 141 A C 1.989 179.613 177.584 0.067 0.000 1.187 141 A CA 0.754 52.842 52.037 0.085 0.000 0.823 141 A CB -0.793 18.238 19.000 0.053 0.000 0.846 141 A HN 0.543 nan 8.150 nan 0.000 0.486 142 G N -0.847 107.997 108.800 0.073 0.000 2.132 142 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.234 142 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.234 142 G C -0.054 174.878 174.900 0.054 0.000 0.989 142 G CA 0.232 45.368 45.100 0.060 0.000 0.676 142 G HN 0.466 nan 8.290 nan 0.000 0.522 143 I N 0.210 120.811 120.570 0.052 0.000 2.355 143 I HA 0.387 4.556 4.170 -0.002 0.000 0.288 143 I C 0.867 177.022 176.117 0.064 0.000 0.999 143 I CA -0.434 60.904 61.300 0.064 0.000 1.163 143 I CB 1.742 39.787 38.000 0.075 0.000 1.316 143 I HN 0.108 nan 8.210 nan 0.000 0.454 144 Q N 3.232 123.075 119.800 0.071 0.000 2.127 144 Q HA 0.042 4.381 4.340 -0.002 0.000 0.222 144 Q C -0.085 175.968 176.000 0.088 0.000 0.794 144 Q CA -0.027 55.818 55.803 0.070 0.000 1.010 144 Q CB 0.817 29.585 28.738 0.049 0.000 1.170 144 Q HN 0.724 nan 8.270 nan 0.000 0.479 145 D N -0.426 120.035 120.400 0.102 0.000 2.424 145 D HA 0.003 4.642 4.640 -0.002 0.000 0.220 145 D C -0.276 176.084 176.300 0.101 0.000 1.150 145 D CA -0.372 53.680 54.000 0.085 0.000 0.831 145 D CB -0.241 40.588 40.800 0.049 0.000 0.981 145 D HN -0.028 nan 8.370 nan 0.000 0.500 146 F N 1.969 121.936 119.950 0.028 0.000 2.411 146 F HA 0.362 4.888 4.527 -0.003 0.000 0.355 146 F C 0.152 175.993 175.800 0.068 0.000 1.117 146 F CA -0.854 57.165 58.000 0.031 0.000 1.139 146 F CB 1.030 40.037 39.000 0.011 0.000 1.120 146 F HN -0.283 nan 8.300 nan 0.000 0.493 147 K N 5.594 126.063 120.400 0.114 0.000 2.292 147 K HA 0.698 5.017 4.320 -0.002 0.000 0.257 147 K C -1.907 174.921 176.600 0.379 0.000 0.940 147 K CA -0.677 55.778 56.287 0.280 0.000 0.811 147 K CB 1.586 34.289 32.500 0.338 0.000 1.120 147 K HN 0.492 nan 8.250 nan 0.000 0.428 148 V N 3.907 124.030 119.914 0.347 0.000 2.604 148 V HA 0.428 4.547 4.120 -0.002 0.000 0.305 148 V C -0.765 175.447 176.094 0.197 0.000 1.043 148 V CA -0.951 61.544 62.300 0.325 0.000 0.888 148 V CB 1.866 33.851 31.823 0.270 0.000 0.995 148 V HN 0.527 nan 8.190 nan 0.000 0.429 149 V N 4.979 125.009 119.914 0.192 0.000 2.378 149 V HA 0.485 4.604 4.120 -0.002 0.000 0.288 149 V C -0.314 175.836 176.094 0.092 0.000 1.016 149 V CA -0.525 61.822 62.300 0.077 0.000 0.840 149 V CB 1.876 33.703 31.823 0.008 0.000 0.994 149 V HN 0.632 nan 8.190 nan 0.000 0.431 150 V N 6.786 126.736 119.914 0.059 0.000 2.435 150 V HA 0.756 4.874 4.120 -0.002 0.000 0.290 150 V C -0.385 175.731 176.094 0.036 0.000 1.030 150 V CA -0.545 61.783 62.300 0.047 0.000 0.881 150 V CB 1.409 33.247 31.823 0.026 0.000 0.983 150 V HN 0.814 nan 8.190 nan 0.000 0.445 151 L N 2.061 123.299 121.223 0.024 0.000 2.582 151 L HA 0.817 5.156 4.340 -0.002 0.000 0.257 151 L C -0.632 176.173 176.870 -0.107 0.000 0.974 151 L CA -0.511 54.341 54.840 0.021 0.000 0.851 151 L CB 2.138 44.301 42.059 0.174 0.000 1.424 151 L HN 0.311 nan 8.230 nan 0.000 0.412 152 S N 0.632 116.159 115.700 -0.289 0.000 2.474 152 S HA 0.328 4.797 4.470 -0.002 0.000 0.321 152 S C 0.436 174.598 174.600 -0.730 0.000 1.080 152 S CA -0.350 57.359 58.200 -0.819 0.000 1.106 152 S CB 0.499 62.813 63.200 -1.477 0.000 0.984 152 S HN 0.833 nan 8.310 nan 0.000 0.464 153 Y N 2.087 122.145 120.300 -0.404 0.000 2.271 153 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 153 Y C 1.520 177.470 175.900 0.083 0.000 1.189 153 Y CA 1.659 59.690 58.100 -0.116 0.000 1.229 153 Y CB -0.871 37.582 38.460 -0.013 0.000 0.973 153 Y HN 0.838 nan 8.280 nan 0.000 0.537 154 W N 0.823 121.832 121.300 -0.485 0.000 2.699 154 W HA 0.139 4.798 4.660 -0.003 0.000 0.249 154 W C 0.885 177.308 176.519 -0.160 0.000 1.280 154 W CA 0.375 57.453 57.345 -0.445 0.000 1.345 154 W CB -0.692 27.991 29.460 -1.295 0.000 1.128 154 W HN -0.044 nan 8.180 nan 0.000 0.642 155 D N 0.567 120.933 120.400 -0.056 0.000 2.363 155 D HA -0.084 4.555 4.640 -0.002 0.000 0.220 155 D C 0.855 177.229 176.300 0.123 0.000 0.994 155 D CA 0.829 54.903 54.000 0.123 0.000 0.890 155 D CB -0.390 40.382 40.800 -0.047 0.000 0.906 155 D HN 0.235 nan 8.370 nan 0.000 0.530 156 F N 0.241 120.261 119.950 0.116 0.000 2.765 156 F HA 0.070 4.596 4.527 -0.001 0.000 0.302 156 F C 0.904 176.823 175.800 0.198 0.000 1.111 156 F CA 0.031 58.113 58.000 0.136 0.000 1.359 156 F CB 0.483 39.553 39.000 0.115 0.000 1.097 156 F HN -0.304 nan 8.300 nan 0.000 0.577 157 V N 1.759 121.929 119.914 0.428 0.000 2.220 157 V HA 0.189 4.308 4.120 -0.002 0.000 0.265 157 V C 0.184 176.484 176.094 0.344 0.000 1.078 157 V CA -0.293 62.261 62.300 0.423 0.000 0.872 157 V CB 0.317 32.525 31.823 0.641 0.000 1.121 157 V HN 0.227 nan 8.190 nan 0.000 0.460 158 K N 0.671 121.181 120.400 0.184 0.000 2.538 158 K HA 0.238 4.557 4.320 -0.002 0.000 0.215 158 K C 0.333 176.951 176.600 0.030 0.000 1.345 158 K CA -0.277 56.058 56.287 0.081 0.000 0.985 158 K CB -0.042 32.500 32.500 0.069 0.000 1.116 158 K HN 0.388 nan 8.250 nan 0.000 0.582 159 D N 2.856 123.288 120.400 0.053 0.000 2.520 159 D HA 0.040 4.679 4.640 -0.002 0.000 0.243 159 D C -1.505 174.804 176.300 0.017 0.000 1.160 159 D CA -1.262 52.760 54.000 0.036 0.000 0.877 159 D CB 1.056 41.888 40.800 0.052 0.000 1.150 159 D HN -0.060 nan 8.370 nan 0.000 0.494 160 P HA -0.220 nan 4.420 nan 0.000 0.216 160 P C 0.963 178.271 177.300 0.015 0.000 1.153 160 P CA 1.972 65.075 63.100 0.005 0.000 0.858 160 P CB 0.055 31.761 31.700 0.010 0.000 0.789 161 A N -0.901 121.932 122.820 0.021 0.000 1.940 161 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 161 A C 2.293 179.895 177.584 0.030 0.000 1.176 161 A CA 2.035 54.087 52.037 0.025 0.000 0.631 161 A CB -1.664 17.351 19.000 0.025 0.000 0.814 161 A HN 0.068 nan 8.150 nan 0.000 0.446 162 V N 0.329 120.264 119.914 0.036 0.000 2.346 162 V HA -0.165 3.954 4.120 -0.002 0.000 0.244 162 V C 2.405 178.529 176.094 0.050 0.000 1.037 162 V CA 1.362 63.691 62.300 0.048 0.000 1.029 162 V CB -0.624 31.242 31.823 0.073 0.000 0.663 162 V HN 0.486 nan 8.190 nan 0.000 0.454 163 I N 0.393 120.972 120.570 0.016 0.000 2.208 163 I HA -0.318 3.851 4.170 -0.002 0.000 0.245 163 I C 2.577 178.739 176.117 0.075 0.000 1.097 163 I CA 1.880 63.163 61.300 -0.029 0.000 1.363 163 I CB -1.266 36.616 38.000 -0.198 0.000 1.051 163 I HN 0.498 nan 8.210 nan 0.000 0.413 164 Q N 0.893 120.727 119.800 0.056 0.000 2.045 164 Q HA -0.275 4.064 4.340 -0.002 0.000 0.206 164 Q C 2.255 178.300 176.000 0.076 0.000 0.991 164 Q CA 2.156 58.003 55.803 0.073 0.000 0.851 164 Q CB -0.044 28.722 28.738 0.047 0.000 0.911 164 Q HN 0.569 nan 8.270 nan 0.000 0.418 165 Q N -0.088 119.743 119.800 0.051 0.000 2.084 165 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 165 Q C 2.302 178.307 176.000 0.009 0.000 0.978 165 Q CA 1.488 57.308 55.803 0.027 0.000 0.844 165 Q CB -0.073 28.675 28.738 0.016 0.000 0.898 165 Q HN 0.448 nan 8.270 nan 0.000 0.426 166 L N -0.951 120.291 121.223 0.031 0.000 2.027 166 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 166 L C 0.468 177.196 176.870 -0.235 0.000 1.074 166 L CA 0.964 55.761 54.840 -0.073 0.000 0.745 166 L CB -0.066 42.040 42.059 0.077 0.000 0.898 166 L HN 0.220 nan 8.230 nan 0.000 0.433 167 Y N -0.486 119.845 120.300 0.051 0.000 2.747 167 Y HA 0.255 4.803 4.550 -0.002 0.000 0.362 167 Y C -1.552 174.390 175.900 0.070 0.000 1.026 167 Y CA -2.631 55.527 58.100 0.097 0.000 1.135 167 Y CB -0.185 38.397 38.460 0.203 0.000 1.175 167 Y HN -0.012 nan 8.280 nan 0.000 0.643 168 P HA -0.202 nan 4.420 nan 0.000 0.228 168 P C 0.804 178.157 177.300 0.089 0.000 1.151 168 P CA 1.392 64.543 63.100 0.086 0.000 0.770 168 P CB 0.568 32.293 31.700 0.041 0.000 0.786 169 E N -0.119 120.149 120.200 0.114 0.000 2.481 169 E HA 0.315 4.664 4.350 -0.002 0.000 0.198 169 E C 0.001 176.670 176.600 0.115 0.000 1.027 169 E CA -0.039 56.417 56.400 0.094 0.000 0.900 169 E CB 0.184 29.929 29.700 0.075 0.000 0.993 169 E HN 0.140 nan 8.360 nan 0.000 0.482 170 G N 1.130 110.032 108.800 0.170 0.000 3.187 170 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.682 170 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.682 170 G C -1.269 173.758 174.900 0.211 0.000 1.266 170 G CA -0.705 44.486 45.100 0.151 0.000 0.902 170 G HN 0.111 nan 8.290 nan 0.000 0.589 171 F N 3.995 123.908 119.950 -0.060 0.000 2.411 171 F HA 0.627 5.152 4.527 -0.002 0.000 0.355 171 F C 1.265 176.903 175.800 -0.269 0.000 1.117 171 F CA -1.575 56.232 58.000 -0.320 0.000 1.139 171 F CB 0.913 39.655 39.000 -0.431 0.000 1.120 171 F HN 0.352 nan 8.300 nan 0.000 0.493 172 L N 5.361 126.134 121.223 -0.749 0.000 2.592 172 L HA 0.364 4.703 4.340 -0.002 0.000 0.227 172 L C 0.957 177.268 176.870 -0.932 0.000 1.127 172 L CA 0.399 54.864 54.840 -0.625 0.000 0.884 172 L CB -0.985 40.885 42.059 -0.315 0.000 1.065 172 L HN 0.915 nan 8.230 nan 0.000 0.457 173 G N -0.981 106.629 108.800 -1.983 0.000 2.570 173 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.686 173 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.686 173 G C -0.166 174.246 174.900 -0.813 0.000 1.257 173 G CA -0.693 43.500 45.100 -1.513 0.000 0.846 173 G HN -0.002 nan 8.290 nan 0.000 0.627 174 F N 0.002 119.774 119.950 -0.297 0.000 2.661 174 F HA 0.030 4.556 4.527 -0.001 0.000 0.298 174 F C 2.344 177.951 175.800 -0.320 0.000 1.137 174 F CA 0.460 58.319 58.000 -0.236 0.000 1.454 174 F CB 0.167 39.011 39.000 -0.260 0.000 1.103 174 F HN 0.469 nan 8.300 nan 0.000 0.577 175 D N 1.414 121.734 120.400 -0.133 0.000 2.190 175 D HA -0.188 4.451 4.640 -0.002 0.000 0.200 175 D C 1.871 178.103 176.300 -0.113 0.000 0.992 175 D CA 1.535 55.433 54.000 -0.169 0.000 0.854 175 D CB -0.201 40.516 40.800 -0.139 0.000 0.936 175 D HN 0.464 nan 8.370 nan 0.000 0.462 176 I N -1.945 118.585 120.570 -0.066 0.000 3.928 176 I HA 0.161 4.329 4.170 -0.002 0.000 0.335 176 I C 0.150 176.302 176.117 0.058 0.000 1.325 176 I CA -0.125 61.186 61.300 0.018 0.000 1.107 176 I CB 0.256 38.271 38.000 0.024 0.000 1.014 176 I HN -0.383 nan 8.210 nan 0.000 0.400 177 E N 2.932 123.145 120.200 0.020 0.000 2.346 177 E HA 0.071 4.420 4.350 -0.002 0.000 0.317 177 E C -0.872 175.737 176.600 0.015 0.000 1.404 177 E CA 0.172 56.606 56.400 0.056 0.000 1.534 177 E CB -0.545 29.179 29.700 0.039 0.000 1.309 177 E HN 0.470 nan 8.360 nan 0.000 0.499 178 H N -0.622 118.437 119.070 -0.018 0.000 2.887 178 H HA 0.388 4.943 4.556 -0.002 0.000 0.300 178 H C 0.898 176.252 175.328 0.043 0.000 1.038 178 H CA 0.285 56.308 56.048 -0.041 0.000 1.352 178 H CB 0.612 30.306 29.762 -0.113 0.000 1.473 178 H HN 0.382 nan 8.280 nan 0.000 0.503 179 G N 3.145 111.804 108.800 -0.236 0.000 2.143 179 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.248 179 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.248 179 G C 0.643 175.630 174.900 0.146 0.000 0.991 179 G CA 0.434 45.500 45.100 -0.057 0.000 0.689 179 G HN 1.030 nan 8.290 nan 0.000 0.522 180 G N -1.233 107.652 108.800 0.141 0.000 2.630 180 G HA2 0.535 4.494 3.960 -0.002 0.000 0.223 180 G HA3 0.535 4.494 3.960 -0.002 0.000 0.223 180 G C 1.307 176.314 174.900 0.179 0.000 1.434 180 G CA 0.516 45.708 45.100 0.153 0.000 1.057 180 G HN 0.664 nan 8.290 nan 0.000 0.570 181 V N -0.423 119.599 119.914 0.181 0.000 2.407 181 V HA -0.105 4.014 4.120 -0.002 0.000 0.248 181 V C 2.282 178.478 176.094 0.170 0.000 1.055 181 V CA 1.860 64.223 62.300 0.105 0.000 1.049 181 V CB -0.800 31.000 31.823 -0.039 0.000 0.662 181 V HN 0.502 nan 8.190 nan 0.000 0.455 182 F N 1.227 121.295 119.950 0.196 0.000 2.031 182 F HA -0.191 4.334 4.527 -0.002 0.000 0.295 182 F C 2.530 178.435 175.800 0.175 0.000 1.133 182 F CA 2.297 60.429 58.000 0.220 0.000 1.188 182 F CB -0.226 38.947 39.000 0.288 0.000 0.974 182 F HN 0.158 nan 8.300 nan 0.000 0.473 183 E N -0.926 119.550 120.200 0.460 0.000 2.106 183 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 183 E C 2.083 178.786 176.600 0.173 0.000 0.984 183 E CA 1.691 58.290 56.400 0.332 0.000 0.806 183 E CB -0.360 29.527 29.700 0.313 0.000 0.750 183 E HN 0.392 nan 8.360 nan 0.000 0.458 184 T N 0.665 115.321 114.554 0.171 0.000 2.788 184 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 184 T C 2.130 176.871 174.700 0.069 0.000 1.044 184 T CA 1.265 63.452 62.100 0.144 0.000 1.139 184 T CB -0.143 68.848 68.868 0.205 0.000 0.867 184 T HN 0.034 nan 8.240 nan 0.000 0.454 185 S N 1.184 116.898 115.700 0.022 0.000 2.368 185 S HA 0.063 4.532 4.470 -0.002 0.000 0.225 185 S C 2.013 176.582 174.600 -0.051 0.000 1.030 185 S CA 0.765 58.941 58.200 -0.039 0.000 0.999 185 S CB -0.407 62.734 63.200 -0.098 0.000 0.844 185 S HN 0.350 nan 8.310 nan 0.000 0.459 186 L N 0.740 121.929 121.223 -0.056 0.000 2.056 186 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 186 L C 2.556 179.425 176.870 -0.001 0.000 1.078 186 L CA 0.899 55.709 54.840 -0.049 0.000 0.749 186 L CB -0.405 41.641 42.059 -0.022 0.000 0.901 186 L HN 0.325 nan 8.230 nan 0.000 0.433 187 M N -0.599 119.028 119.600 0.046 0.000 2.159 187 M HA -0.177 4.302 4.480 -0.002 0.000 0.263 187 M C 2.320 178.651 176.300 0.051 0.000 1.063 187 M CA 1.653 57.004 55.300 0.084 0.000 1.110 187 M CB -0.852 31.794 32.600 0.077 0.000 1.374 187 M HN 0.260 nan 8.290 nan 0.000 0.411 188 L N -0.589 120.649 121.223 0.025 0.000 2.191 188 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 188 L C 2.511 179.365 176.870 -0.025 0.000 1.103 188 L CA 0.972 55.817 54.840 0.008 0.000 0.769 188 L CB -0.696 41.366 42.059 0.004 0.000 0.908 188 L HN 0.251 nan 8.230 nan 0.000 0.438 189 A N -0.752 122.040 122.820 -0.047 0.000 1.984 189 A HA 0.082 4.401 4.320 -0.002 0.000 0.214 189 A C 2.090 179.594 177.584 -0.133 0.000 1.173 189 A CA 0.667 52.657 52.037 -0.078 0.000 0.673 189 A CB -0.051 18.902 19.000 -0.078 0.000 0.830 189 A HN 0.330 nan 8.150 nan 0.000 0.453 190 L N -3.088 118.033 121.223 -0.169 0.000 2.362 190 L HA 0.179 4.518 4.340 -0.002 0.000 0.204 190 L C 0.072 176.533 176.870 -0.681 0.000 1.060 190 L CA 0.559 55.150 54.840 -0.415 0.000 0.827 190 L CB 0.275 42.103 42.059 -0.385 0.000 1.027 190 L HN 0.392 nan 8.230 nan 0.000 0.474 191 Y N -0.470 119.812 120.300 -0.030 0.000 2.477 191 Y HA 0.255 4.803 4.550 -0.004 0.000 0.340 191 Y C -1.759 174.126 175.900 -0.024 0.000 0.987 191 Y CA -2.063 56.019 58.100 -0.029 0.000 1.127 191 Y CB 0.038 38.475 38.460 -0.038 0.000 1.139 191 Y HN -0.073 nan 8.280 nan 0.000 0.637 192 P HA -0.197 nan 4.420 nan 0.000 0.217 192 P C 0.646 177.977 177.300 0.053 0.000 1.148 192 P CA 1.617 64.743 63.100 0.043 0.000 0.828 192 P CB 0.594 32.300 31.700 0.010 0.000 0.783 193 D N -0.239 120.199 120.400 0.063 0.000 2.310 193 D HA -0.016 4.623 4.640 -0.002 0.000 0.212 193 D C 1.603 177.928 176.300 0.043 0.000 0.965 193 D CA 0.730 54.760 54.000 0.049 0.000 0.879 193 D CB -0.039 40.790 40.800 0.050 0.000 0.921 193 D HN 0.320 nan 8.370 nan 0.000 0.510 194 L N 0.608 121.864 121.223 0.056 0.000 2.685 194 L HA 0.165 4.504 4.340 -0.002 0.000 0.233 194 L C -0.200 176.673 176.870 0.005 0.000 1.173 194 L CA -0.087 54.761 54.840 0.014 0.000 0.961 194 L CB 0.696 42.745 42.059 -0.017 0.000 1.217 194 L HN -0.280 nan 8.230 nan 0.000 0.478 195 V N -0.905 119.029 119.914 0.033 0.000 2.686 195 V HA 0.302 4.421 4.120 -0.002 0.000 0.306 195 V C -0.988 175.147 176.094 0.070 0.000 1.065 195 V CA -0.657 61.672 62.300 0.049 0.000 0.894 195 V CB 2.795 34.663 31.823 0.075 0.000 1.004 195 V HN -0.042 nan 8.190 nan 0.000 0.424 196 D N 3.774 124.233 120.400 0.099 0.000 2.434 196 D HA 0.217 4.856 4.640 -0.002 0.000 0.275 196 D C 0.740 177.115 176.300 0.124 0.000 1.172 196 D CA -0.467 53.588 54.000 0.092 0.000 0.916 196 D CB 1.611 42.458 40.800 0.080 0.000 1.041 196 D HN 0.374 nan 8.370 nan 0.000 0.501 197 L N 2.582 123.861 121.223 0.093 0.000 2.351 197 L HA -0.123 4.216 4.340 -0.002 0.000 0.220 197 L C 1.381 178.262 176.870 0.019 0.000 1.127 197 L CA 1.558 56.428 54.840 0.050 0.000 0.786 197 L CB -0.065 42.006 42.059 0.021 0.000 0.914 197 L HN 0.329 nan 8.230 nan 0.000 0.443 198 D N -0.996 119.427 120.400 0.039 0.000 2.317 198 D HA -0.087 4.552 4.640 -0.002 0.000 0.211 198 D C 1.865 178.192 176.300 0.046 0.000 0.966 198 D CA 0.595 54.613 54.000 0.030 0.000 0.876 198 D CB 0.118 40.937 40.800 0.031 0.000 0.927 198 D HN 0.422 nan 8.370 nan 0.000 0.519 199 R N 0.349 120.899 120.500 0.084 0.000 2.300 199 R HA 0.116 4.455 4.340 -0.002 0.000 0.199 199 R C 0.488 176.857 176.300 0.115 0.000 0.920 199 R CA -0.137 56.040 56.100 0.128 0.000 1.046 199 R CB 0.630 31.039 30.300 0.182 0.000 0.984 199 R HN -0.069 nan 8.270 nan 0.000 0.493 200 V N 1.956 121.868 119.914 -0.004 0.000 2.694 200 V HA -0.049 4.070 4.120 -0.002 0.000 0.306 200 V C 0.438 176.474 176.094 -0.096 0.000 1.054 200 V CA 0.380 62.571 62.300 -0.182 0.000 1.161 200 V CB 1.315 32.935 31.823 -0.338 0.000 0.916 200 V HN -0.065 nan 8.190 nan 0.000 0.490 201 V N 4.289 124.142 119.914 -0.103 0.000 2.304 201 V HA 0.145 4.264 4.120 -0.002 0.000 0.269 201 V C 0.451 176.465 176.094 -0.134 0.000 1.036 201 V CA -0.387 61.883 62.300 -0.049 0.000 0.840 201 V CB 1.068 32.897 31.823 0.010 0.000 1.036 201 V HN 0.959 nan 8.190 nan 0.000 0.466 202 D N 4.298 124.628 120.400 -0.116 0.000 2.662 202 D HA 0.053 4.692 4.640 -0.002 0.000 0.228 202 D C 0.513 176.751 176.300 -0.103 0.000 1.093 202 D CA -0.072 53.836 54.000 -0.154 0.000 1.075 202 D CB -0.276 40.470 40.800 -0.091 0.000 1.122 202 D HN 0.800 nan 8.370 nan 0.000 0.475 203 H N -0.191 118.858 119.070 -0.034 0.000 2.488 203 H HA 0.596 5.151 4.556 -0.002 0.000 0.347 203 H C -2.413 172.900 175.328 -0.026 0.000 1.174 203 H CA -2.387 53.645 56.048 -0.028 0.000 1.307 203 H CB -0.197 29.548 29.762 -0.028 0.000 1.517 203 H HN -0.011 nan 8.280 nan 0.000 0.554 204 P HA 0.148 nan 4.420 nan 0.000 0.272 204 P C -2.579 174.842 177.300 0.200 0.000 1.223 204 P CA -1.272 61.898 63.100 0.117 0.000 0.784 204 P CB 0.001 31.730 31.700 0.048 0.000 0.923 205 P HA 0.022 nan 4.420 nan 0.000 0.262 205 P C -0.087 177.215 177.300 0.004 0.000 1.182 205 P CA 0.548 63.694 63.100 0.076 0.000 0.761 205 P CB 0.083 31.792 31.700 0.014 0.000 0.795 206 A N 3.392 126.207 122.820 -0.010 0.000 2.425 206 A HA 0.545 4.864 4.320 -0.002 0.000 0.242 206 A C 0.448 177.849 177.584 -0.306 0.000 1.077 206 A CA 0.420 52.330 52.037 -0.212 0.000 0.781 206 A CB -0.196 18.709 19.000 -0.158 0.000 1.020 206 A HN 0.607 nan 8.150 nan 0.000 0.494 207 T N -1.237 112.941 114.554 -0.627 0.000 2.923 207 T HA 0.753 5.102 4.350 -0.002 0.000 0.311 207 T C -0.824 173.383 174.700 -0.822 0.000 1.183 207 T CA -0.552 61.263 62.100 -0.476 0.000 1.020 207 T CB 0.939 69.663 68.868 -0.241 0.000 1.165 207 T HN 0.499 nan 8.240 nan 0.000 0.482 208 F N -0.199 119.680 119.950 -0.119 0.000 2.643 208 F HA 0.743 5.268 4.527 -0.002 0.000 0.314 208 F C -2.422 173.242 175.800 -0.226 0.000 1.096 208 F CA -2.293 55.604 58.000 -0.171 0.000 0.953 208 F CB 0.312 39.204 39.000 -0.181 0.000 1.345 208 F HN 0.455 nan 8.300 nan 0.000 0.468 209 P HA 0.208 nan 4.420 nan 0.000 0.273 209 P C -2.322 174.766 177.300 -0.353 0.000 1.250 209 P CA -1.071 61.810 63.100 -0.364 0.000 0.793 209 P CB 0.056 31.251 31.700 -0.840 0.000 1.011 210 P HA 0.055 nan 4.420 nan 0.000 0.254 210 P C -1.164 176.165 177.300 0.050 0.000 1.631 210 P CA 0.349 63.424 63.100 -0.042 0.000 0.861 210 P CB -0.644 31.086 31.700 0.050 0.000 1.663 211 Y N -3.160 117.147 120.300 0.011 0.000 2.689 211 Y HA 0.687 5.236 4.550 -0.002 0.000 0.333 211 Y C -1.398 174.476 175.900 -0.044 0.000 1.208 211 Y CA -1.706 56.392 58.100 -0.004 0.000 1.055 211 Y CB 0.196 38.658 38.460 0.003 0.000 1.304 211 Y HN -0.324 nan 8.280 nan 0.000 0.455 212 D N 0.388 120.893 120.400 0.175 0.000 2.269 212 D HA 0.728 5.366 4.640 -0.002 0.000 0.244 212 D C -1.321 174.943 176.300 -0.060 0.000 0.992 212 D CA -0.471 53.497 54.000 -0.054 0.000 0.894 212 D CB 2.477 43.200 40.800 -0.128 0.000 1.248 212 D HN 0.557 nan 8.370 nan 0.000 0.468 213 V N 1.898 121.609 119.914 -0.338 0.000 2.656 213 V HA 0.600 4.718 4.120 -0.002 0.000 0.307 213 V C -1.105 174.625 176.094 -0.607 0.000 1.051 213 V CA -0.712 61.429 62.300 -0.265 0.000 0.893 213 V CB 1.235 33.018 31.823 -0.067 0.000 0.999 213 V HN 0.420 nan 8.190 nan 0.000 0.426 214 F N 2.444 122.420 119.950 0.043 0.000 2.569 214 F HA 0.667 5.192 4.527 -0.002 0.000 0.312 214 F C -1.997 173.814 175.800 0.018 0.000 1.109 214 F CA -2.049 55.967 58.000 0.027 0.000 0.919 214 F CB 1.172 40.194 39.000 0.036 0.000 1.211 214 F HN 0.353 nan 8.300 nan 0.000 0.446 215 P HA 0.124 nan 4.420 nan 0.000 0.266 215 P C -0.565 176.774 177.300 0.064 0.000 1.195 215 P CA -0.335 62.864 63.100 0.165 0.000 0.768 215 P CB 0.622 32.370 31.700 0.079 0.000 0.838 216 V N 2.250 122.203 119.914 0.066 0.000 2.720 216 V HA -0.066 4.053 4.120 -0.002 0.000 0.307 216 V C 0.091 176.074 176.094 -0.186 0.000 1.071 216 V CA 0.199 62.432 62.300 -0.112 0.000 1.199 216 V CB 0.301 32.092 31.823 -0.053 0.000 0.900 216 V HN 0.604 nan 8.190 nan 0.000 0.494 217 D N 7.503 127.790 120.400 -0.189 0.000 2.359 217 D HA 0.430 5.069 4.640 -0.002 0.000 0.230 217 D C -1.621 174.545 176.300 -0.223 0.000 1.118 217 D CA -2.160 51.742 54.000 -0.165 0.000 0.844 217 D CB 1.928 42.679 40.800 -0.080 0.000 1.059 217 D HN 0.333 nan 8.370 nan 0.000 0.493 218 P HA -0.169 nan 4.420 nan 0.000 0.216 218 P C 0.973 178.242 177.300 -0.051 0.000 1.153 218 P CA 1.531 64.467 63.100 -0.273 0.000 0.858 218 P CB 0.160 31.750 31.700 -0.184 0.000 0.789 219 A N -0.277 122.515 122.820 -0.047 0.000 2.125 219 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 219 A C 1.957 179.542 177.584 0.003 0.000 1.156 219 A CA 1.185 53.214 52.037 -0.014 0.000 0.671 219 A CB -0.894 18.093 19.000 -0.021 0.000 0.794 219 A HN 0.184 nan 8.150 nan 0.000 0.459 220 R N -0.617 119.900 120.500 0.027 0.000 2.310 220 R HA 0.069 4.408 4.340 -0.002 0.000 0.202 220 R C -0.410 175.991 176.300 0.169 0.000 0.933 220 R CA 0.459 56.606 56.100 0.078 0.000 1.054 220 R CB -0.005 30.378 30.300 0.137 0.000 0.985 220 R HN 0.306 nan 8.270 nan 0.000 0.489 221 T N 2.340 117.001 114.554 0.178 0.000 2.807 221 T HA 0.307 4.656 4.350 -0.002 0.000 0.279 221 T C -2.557 172.228 174.700 0.142 0.000 0.993 221 T CA -1.696 60.556 62.100 0.253 0.000 0.970 221 T CB 2.295 71.436 68.868 0.455 0.000 0.950 221 T HN -0.178 nan 8.240 nan 0.000 0.441 222 P HA 0.124 nan 4.420 nan 0.000 0.262 222 P C 0.693 178.025 177.300 0.054 0.000 1.182 222 P CA -0.044 62.984 63.100 -0.120 0.000 0.761 222 P CB 0.380 31.786 31.700 -0.490 0.000 0.795 223 A N 6.607 129.457 122.820 0.050 0.000 1.915 223 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 223 A C -0.300 177.412 177.584 0.214 0.000 1.198 223 A CA 2.048 54.165 52.037 0.134 0.000 0.647 223 A CB -2.500 16.557 19.000 0.095 0.000 0.825 223 A HN 0.516 nan 8.150 nan 0.000 0.456 224 P HA 0.019 nan 4.420 nan 0.000 0.218 224 P C 1.162 178.507 177.300 0.074 0.000 1.148 224 P CA 2.035 65.043 63.100 -0.154 0.000 0.822 224 P CB -0.143 31.430 31.700 -0.211 0.000 0.784 225 G N -2.546 106.326 108.800 0.120 0.000 2.218 225 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 225 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 225 G C 0.403 175.272 174.900 -0.051 0.000 0.994 225 G CA 0.191 45.188 45.100 -0.171 0.000 0.637 225 G HN 0.555 nan 8.290 nan 0.000 0.505 226 T N -0.519 114.087 114.554 0.086 0.000 2.913 226 T HA 0.704 5.053 4.350 -0.002 0.000 0.287 226 T C 1.354 176.211 174.700 0.261 0.000 1.008 226 T CA -0.313 61.900 62.100 0.188 0.000 1.067 226 T CB 1.816 70.832 68.868 0.247 0.000 0.996 226 T HN 0.277 nan 8.240 nan 0.000 0.513 227 L N 0.981 122.361 121.223 0.261 0.000 2.640 227 L HA 0.291 4.630 4.340 -0.002 0.000 0.230 227 L C 0.786 177.836 176.870 0.300 0.000 1.123 227 L CA -0.241 54.746 54.840 0.245 0.000 0.900 227 L CB -0.033 42.149 42.059 0.206 0.000 1.146 227 L HN 0.979 nan 8.230 nan 0.000 0.484 228 S N -2.266 113.607 115.700 0.289 0.000 2.556 228 S HA 0.225 4.694 4.470 -0.002 0.000 0.280 228 S C -0.624 173.897 174.600 -0.133 0.000 1.141 228 S CA -0.707 57.557 58.200 0.106 0.000 0.883 228 S CB 1.616 64.879 63.200 0.106 0.000 1.103 228 S HN -0.038 nan 8.310 nan 0.000 0.453 229 S N 1.033 116.522 115.700 -0.351 0.000 2.562 229 S HA 0.514 4.983 4.470 -0.002 0.000 0.281 229 S C 1.080 175.579 174.600 -0.169 0.000 1.333 229 S CA 0.070 58.058 58.200 -0.353 0.000 1.052 229 S CB 0.437 63.436 63.200 -0.335 0.000 0.884 229 S HN 1.653 nan 8.310 nan 0.000 0.506 230 A N 4.400 127.093 122.820 -0.212 0.000 2.387 230 A HA 0.262 4.581 4.320 -0.002 0.000 0.234 230 A C 1.772 179.265 177.584 -0.152 0.000 1.253 230 A CA -0.007 51.943 52.037 -0.144 0.000 0.894 230 A CB -0.265 18.649 19.000 -0.143 0.000 0.963 230 A HN 0.949 nan 8.150 nan 0.000 0.508 231 K N 0.284 120.584 120.400 -0.167 0.000 2.127 231 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 231 K C 1.252 177.800 176.600 -0.086 0.000 1.047 231 K CA 2.075 58.288 56.287 -0.123 0.000 0.927 231 K CB -0.199 32.236 32.500 -0.107 0.000 0.716 231 K HN 0.449 nan 8.250 nan 0.000 0.450 232 T N 0.556 115.061 114.554 -0.082 0.000 3.113 232 T HA 0.107 4.456 4.350 -0.002 0.000 0.263 232 T C 0.645 175.292 174.700 -0.088 0.000 1.143 232 T CA 0.428 62.481 62.100 -0.079 0.000 1.090 232 T CB -0.050 68.765 68.868 -0.088 0.000 0.922 232 T HN 0.342 nan 8.240 nan 0.000 0.521 233 A N 2.142 124.916 122.820 -0.075 0.000 2.466 233 A HA 0.556 4.875 4.320 -0.002 0.000 0.238 233 A C 0.696 178.250 177.584 -0.051 0.000 1.074 233 A CA -0.316 51.685 52.037 -0.060 0.000 0.774 233 A CB 0.146 19.134 19.000 -0.021 0.000 1.015 233 A HN 0.556 nan 8.150 nan 0.000 0.498 234 S N 0.209 115.878 115.700 -0.051 0.000 2.567 234 S HA 0.450 4.919 4.470 -0.002 0.000 0.270 234 S C 0.468 175.041 174.600 -0.044 0.000 1.152 234 S CA -0.250 57.924 58.200 -0.043 0.000 0.835 234 S CB 1.194 64.366 63.200 -0.048 0.000 1.115 234 S HN 0.896 nan 8.310 nan 0.000 0.459 235 R N 0.651 121.130 120.500 -0.036 0.000 2.083 235 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 235 R C 1.336 177.607 176.300 -0.048 0.000 1.137 235 R CA 2.311 58.387 56.100 -0.040 0.000 0.951 235 R CB -0.546 29.733 30.300 -0.034 0.000 0.851 235 R HN 0.789 nan 8.270 nan 0.000 0.434 236 E N 0.704 120.878 120.200 -0.044 0.000 2.070 236 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 236 E C 1.935 178.503 176.600 -0.053 0.000 1.004 236 E CA 1.713 58.087 56.400 -0.043 0.000 0.805 236 E CB -0.062 29.617 29.700 -0.036 0.000 0.744 236 E HN 0.356 nan 8.360 nan 0.000 0.451 237 K N -0.340 120.021 120.400 -0.065 0.000 2.063 237 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 237 K C 2.245 178.782 176.600 -0.105 0.000 1.048 237 K CA 1.263 57.499 56.287 -0.085 0.000 0.928 237 K CB -0.463 31.971 32.500 -0.109 0.000 0.713 237 K HN 0.260 nan 8.250 nan 0.000 0.442 238 G N 1.590 110.328 108.800 -0.103 0.000 2.418 238 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 238 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 238 G C 1.156 175.997 174.900 -0.097 0.000 1.158 238 G CA 0.698 45.727 45.100 -0.119 0.000 0.771 238 G HN 0.343 nan 8.290 nan 0.000 0.545 239 E N -0.236 119.921 120.200 -0.072 0.000 2.153 239 E HA -0.102 4.247 4.350 -0.002 0.000 0.194 239 E C 2.335 178.908 176.600 -0.045 0.000 0.988 239 E CA 0.640 57.006 56.400 -0.058 0.000 0.811 239 E CB -0.124 29.547 29.700 -0.048 0.000 0.746 239 E HN 0.378 nan 8.360 nan 0.000 0.466 240 L N 1.104 122.300 121.223 -0.045 0.000 2.005 240 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 240 L C 2.052 178.914 176.870 -0.014 0.000 1.072 240 L CA 1.494 56.320 54.840 -0.024 0.000 0.744 240 L CB -0.333 41.713 42.059 -0.021 0.000 0.895 240 L HN 0.068 nan 8.230 nan 0.000 0.433 241 I N -0.833 119.707 120.570 -0.051 0.000 2.127 241 I HA -0.319 3.850 4.170 -0.002 0.000 0.241 241 I C 2.457 178.578 176.117 0.006 0.000 1.075 241 I CA 1.486 62.758 61.300 -0.046 0.000 1.334 241 I CB -0.579 37.258 38.000 -0.273 0.000 1.040 241 I HN 0.364 nan 8.210 nan 0.000 0.405 242 L N 1.317 122.517 121.223 -0.038 0.000 1.978 242 L HA -0.283 4.056 4.340 -0.002 0.000 0.218 242 L C 2.501 179.368 176.870 -0.005 0.000 1.075 242 L CA 2.277 57.100 54.840 -0.029 0.000 0.767 242 L CB -0.811 41.213 42.059 -0.058 0.000 0.890 242 L HN 0.220 nan 8.230 nan 0.000 0.434 243 E N -0.759 119.437 120.200 -0.006 0.000 2.118 243 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 243 E C 2.014 178.632 176.600 0.031 0.000 0.992 243 E CA 1.839 58.241 56.400 0.004 0.000 0.804 243 E CB -0.494 29.206 29.700 0.001 0.000 0.741 243 E HN 0.397 nan 8.360 nan 0.000 0.458 244 V N -0.177 119.771 119.914 0.058 0.000 2.261 244 V HA -0.342 3.777 4.120 -0.002 0.000 0.246 244 V C 2.605 178.778 176.094 0.132 0.000 1.047 244 V CA 1.841 64.202 62.300 0.102 0.000 1.015 244 V CB -0.679 31.224 31.823 0.134 0.000 0.642 244 V HN 0.449 nan 8.190 nan 0.000 0.446 245 C N -0.536 118.849 119.300 0.140 0.000 2.436 245 C HA -0.110 4.349 4.460 -0.002 0.000 0.277 245 C C 2.767 177.740 174.990 -0.027 0.000 1.241 245 C CA 0.846 59.936 59.018 0.120 0.000 1.721 245 C CB -0.924 26.927 27.740 0.186 0.000 2.043 245 C HN 0.434 nan 8.230 nan 0.000 0.472 246 V N 0.809 120.710 119.914 -0.023 0.000 2.324 246 V HA -0.276 3.843 4.120 -0.002 0.000 0.250 246 V C 2.549 178.616 176.094 -0.046 0.000 1.060 246 V CA 2.418 64.685 62.300 -0.056 0.000 1.042 246 V CB -0.832 30.967 31.823 -0.041 0.000 0.650 246 V HN 0.544 nan 8.190 nan 0.000 0.450 247 Q N 0.677 120.475 119.800 -0.003 0.000 2.083 247 Q HA -0.041 4.298 4.340 -0.002 0.000 0.198 247 Q C 2.194 178.219 176.000 0.041 0.000 0.969 247 Q CA 2.080 57.893 55.803 0.018 0.000 0.838 247 Q CB -0.929 27.831 28.738 0.036 0.000 0.900 247 Q HN 0.541 nan 8.270 nan 0.000 0.436 248 G N 0.482 109.335 108.800 0.088 0.000 2.418 248 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 248 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 248 G C 1.454 176.416 174.900 0.104 0.000 1.158 248 G CA 0.948 46.186 45.100 0.230 0.000 0.771 248 G HN 0.412 nan 8.290 nan 0.000 0.545 249 I N 1.329 121.706 120.570 -0.322 0.000 2.252 249 I HA -0.137 4.032 4.170 -0.002 0.000 0.245 249 I C 3.289 179.315 176.117 -0.151 0.000 1.102 249 I CA 0.870 61.857 61.300 -0.522 0.000 1.385 249 I CB -0.215 37.428 38.000 -0.596 0.000 1.064 249 I HN 0.240 nan 8.210 nan 0.000 0.414 250 A N 0.651 123.420 122.820 -0.085 0.000 1.908 250 A HA -0.242 4.076 4.320 -0.002 0.000 0.218 250 A C 1.979 179.569 177.584 0.011 0.000 1.181 250 A CA 2.075 54.095 52.037 -0.028 0.000 0.627 250 A CB -0.586 18.401 19.000 -0.022 0.000 0.818 250 A HN 0.358 nan 8.150 nan 0.000 0.445 251 D N 0.055 120.475 120.400 0.034 0.000 2.117 251 D HA -0.049 4.590 4.640 -0.002 0.000 0.198 251 D C 2.251 178.589 176.300 0.065 0.000 0.982 251 D CA 1.446 55.478 54.000 0.053 0.000 0.828 251 D CB -0.442 40.401 40.800 0.072 0.000 0.967 251 D HN 0.432 nan 8.370 nan 0.000 0.464 252 A N 0.994 123.880 122.820 0.110 0.000 1.902 252 A HA -0.146 4.172 4.320 -0.002 0.000 0.217 252 A C 2.370 179.971 177.584 0.028 0.000 1.181 252 A CA 0.925 53.034 52.037 0.121 0.000 0.623 252 A CB -0.695 18.485 19.000 0.300 0.000 0.818 252 A HN 0.193 nan 8.150 nan 0.000 0.443 253 I N -1.003 119.583 120.570 0.027 0.000 2.315 253 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 253 I C 2.672 178.819 176.117 0.049 0.000 1.117 253 I CA 1.047 62.369 61.300 0.038 0.000 1.404 253 I CB -0.355 37.703 38.000 0.097 0.000 1.071 253 I HN 0.291 nan 8.210 nan 0.000 0.419 254 R N 0.514 121.039 120.500 0.042 0.000 2.120 254 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 254 R C 2.168 178.480 176.300 0.020 0.000 1.123 254 R CA 1.406 57.531 56.100 0.042 0.000 0.975 254 R CB -0.272 30.047 30.300 0.031 0.000 0.866 254 R HN 0.312 nan 8.270 nan 0.000 0.446 255 E N 1.135 121.332 120.200 -0.005 0.000 2.072 255 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 255 E C 1.600 178.152 176.600 -0.080 0.000 0.982 255 E CA 1.312 57.696 56.400 -0.027 0.000 0.803 255 E CB 0.124 29.812 29.700 -0.019 0.000 0.755 255 E HN 0.120 nan 8.360 nan 0.000 0.453 256 E N -0.720 119.375 120.200 -0.176 0.000 2.170 256 E HA -0.008 4.341 4.350 -0.002 0.000 0.191 256 E C -0.076 176.269 176.600 -0.424 0.000 0.981 256 E CA 0.478 56.649 56.400 -0.381 0.000 0.830 256 E CB 0.074 29.390 29.700 -0.639 0.000 0.775 256 E HN 0.247 nan 8.360 nan 0.000 0.470 257 F N 1.941 121.885 119.950 -0.010 0.000 2.471 257 F HA 0.291 4.817 4.527 -0.002 0.000 0.318 257 F C -2.096 173.691 175.800 -0.022 0.000 1.308 257 F CA -3.209 54.776 58.000 -0.025 0.000 1.162 257 F CB 0.643 39.621 39.000 -0.037 0.000 1.383 257 F HN -0.204 nan 8.300 nan 0.000 0.552 258 P HA 0.219 nan 4.420 nan 0.000 0.275 258 P C -2.003 175.332 177.300 0.059 0.000 1.228 258 P CA -0.757 62.385 63.100 0.069 0.000 0.786 258 P CB 0.731 32.454 31.700 0.038 0.000 0.927 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.110 63.100 0.017 0.000 0.800 259 P CB 0.000 31.705 31.700 0.008 0.000 0.726