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 3f1h_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.222 0.000 1.302 2 I N 3.856 124.449 120.570 0.038 0.000 2.532 2 I HA 0.548 4.717 4.170 -0.000 0.000 0.292 2 I C 0.260 176.451 176.117 0.124 0.000 1.014 2 I CA 0.521 61.855 61.300 0.057 0.000 1.340 2 I CB 1.636 39.663 38.000 0.045 0.000 1.422 2 I HN 0.807 nan 8.210 nan 0.000 0.528 3 Q N 6.952 126.823 119.800 0.118 0.000 2.553 3 Q HA 0.604 4.944 4.340 -0.000 0.000 0.293 3 Q C -2.983 173.071 176.000 0.090 0.000 1.038 3 Q CA -2.060 53.831 55.803 0.147 0.000 0.777 3 Q CB 2.356 31.238 28.738 0.241 0.000 1.487 3 Q HN 0.226 nan 8.270 nan 0.000 0.426 4 P HA -0.095 nan 4.420 nan 0.000 0.264 4 P C -0.356 176.982 177.300 0.063 0.000 1.183 4 P CA 0.797 63.928 63.100 0.051 0.000 0.763 4 P CB 0.896 32.620 31.700 0.040 0.000 0.807 5 Q N -0.927 118.911 119.800 0.063 0.000 2.476 5 Q HA -0.111 4.229 4.340 -0.000 0.000 0.154 5 Q C -0.326 175.769 176.000 0.159 0.000 0.560 5 Q CA 1.649 57.512 55.803 0.100 0.000 1.285 5 Q CB -2.419 26.372 28.738 0.088 0.000 1.065 5 Q HN 0.565 nan 8.270 nan 0.000 1.065 6 T N 1.205 115.832 114.554 0.121 0.000 2.870 6 T HA 0.301 4.651 4.350 -0.000 0.000 0.300 6 T C -0.286 174.526 174.700 0.187 0.000 0.989 6 T CA 0.034 62.221 62.100 0.144 0.000 1.139 6 T CB 0.168 69.087 68.868 0.084 0.000 0.920 6 T HN 0.085 nan 8.240 nan 0.000 0.537 7 Y N 3.189 123.488 120.300 -0.001 0.000 2.365 7 Y HA 0.325 4.875 4.550 -0.000 0.000 0.340 7 Y C 0.401 176.295 175.900 -0.009 0.000 1.016 7 Y CA -1.005 57.093 58.100 -0.005 0.000 1.196 7 Y CB 0.426 38.884 38.460 -0.003 0.000 1.167 7 Y HN 0.336 nan 8.280 nan 0.000 0.509 8 L N 2.858 124.105 121.223 0.041 0.000 2.375 8 L HA 0.385 4.725 4.340 -0.000 0.000 0.268 8 L C 0.005 176.882 176.870 0.013 0.000 1.058 8 L CA -0.995 53.852 54.840 0.012 0.000 0.803 8 L CB 1.582 43.617 42.059 -0.039 0.000 1.212 8 L HN 0.504 nan 8.230 nan 0.000 0.451 9 E N 0.249 120.450 120.200 0.001 0.000 2.197 9 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 9 E C -0.954 175.621 176.600 -0.042 0.000 0.995 9 E CA -0.431 55.969 56.400 0.001 0.000 0.808 9 E CB 1.644 31.351 29.700 0.012 0.000 1.093 9 E HN 0.224 nan 8.360 nan 0.000 0.394 10 V N 3.674 123.564 119.914 -0.041 0.000 2.427 10 V HA 0.307 4.427 4.120 -0.000 0.000 0.268 10 V C 0.694 176.711 176.094 -0.128 0.000 1.046 10 V CA 0.021 62.269 62.300 -0.086 0.000 0.970 10 V CB 0.960 32.740 31.823 -0.072 0.000 1.001 10 V HN 0.824 nan 8.190 nan 0.000 0.476 11 A N 4.463 127.157 122.820 -0.211 0.000 2.579 11 A HA 0.457 4.777 4.320 -0.000 0.000 0.273 11 A C 0.295 177.485 177.584 -0.657 0.000 1.363 11 A CA -0.168 51.665 52.037 -0.340 0.000 0.953 11 A CB -0.649 18.193 19.000 -0.263 0.000 1.034 11 A HN 0.926 nan 8.150 nan 0.000 0.536 12 D N -2.489 117.528 120.400 -0.637 0.000 2.671 12 D HA 0.025 4.665 4.640 -0.000 0.000 0.273 12 D C -0.464 175.628 176.300 -0.347 0.000 1.264 12 D CA -0.579 53.007 54.000 -0.691 0.000 0.788 12 D CB -0.358 40.211 40.800 -0.385 0.000 1.324 12 D HN -0.005 nan 8.370 nan 0.000 0.424 13 N N -1.010 117.587 118.700 -0.172 0.000 2.471 13 N HA -0.025 4.714 4.740 -0.000 0.000 0.205 13 N C 0.681 176.183 175.510 -0.014 0.000 1.251 13 N CA 0.145 53.207 53.050 0.021 0.000 0.843 13 N CB -0.578 37.968 38.487 0.099 0.000 1.044 13 N HN 0.389 nan 8.380 nan 0.000 0.461 14 T N -0.632 113.886 114.554 -0.061 0.000 2.802 14 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 14 T C 1.587 176.274 174.700 -0.022 0.000 1.062 14 T CA 1.890 63.961 62.100 -0.048 0.000 1.133 14 T CB -0.497 68.329 68.868 -0.070 0.000 0.852 14 T HN 0.673 nan 8.240 nan 0.000 0.485 15 G N 0.555 109.352 108.800 -0.006 0.000 2.284 15 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.216 15 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.216 15 G C 0.251 175.154 174.900 0.005 0.000 1.009 15 G CA -0.080 45.025 45.100 0.008 0.000 0.625 15 G HN 0.934 nan 8.290 nan 0.000 0.501 16 A N 0.296 123.108 122.820 -0.013 0.000 2.354 16 A HA 0.763 5.083 4.320 -0.000 0.000 0.269 16 A C 1.316 178.895 177.584 -0.008 0.000 1.109 16 A CA 0.270 52.297 52.037 -0.018 0.000 0.800 16 A CB 0.569 19.545 19.000 -0.039 0.000 1.045 16 A HN 0.199 nan 8.150 nan 0.000 0.489 17 R N 0.498 121.001 120.500 0.004 0.000 2.195 17 R HA 0.209 4.549 4.340 -0.000 0.000 0.197 17 R C -0.255 176.054 176.300 0.015 0.000 0.990 17 R CA 1.013 57.126 56.100 0.022 0.000 1.048 17 R CB -0.013 30.311 30.300 0.039 0.000 0.997 17 R HN 0.757 nan 8.270 nan 0.000 0.502 18 K N 0.828 121.226 120.400 -0.003 0.000 2.525 18 K HA 0.391 4.711 4.320 -0.000 0.000 0.254 18 K C -0.924 175.605 176.600 -0.117 0.000 0.934 18 K CA -0.581 55.696 56.287 -0.017 0.000 0.802 18 K CB 2.731 35.279 32.500 0.080 0.000 1.295 18 K HN -0.101 nan 8.250 nan 0.000 0.433 19 I N 0.386 120.848 120.570 -0.181 0.000 2.647 19 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 19 I C -1.042 174.837 176.117 -0.397 0.000 1.078 19 I CA -1.048 60.094 61.300 -0.264 0.000 1.048 19 I CB 1.938 39.842 38.000 -0.160 0.000 1.239 19 I HN 0.785 nan 8.210 nan 0.000 0.421 20 M N 6.304 125.602 119.600 -0.504 0.000 2.277 20 M HA 0.375 4.855 4.480 -0.000 0.000 0.350 20 M C -0.518 175.677 176.300 -0.176 0.000 1.180 20 M CA -0.249 54.791 55.300 -0.434 0.000 1.103 20 M CB 1.409 33.722 32.600 -0.478 0.000 1.577 20 M HN 0.918 nan 8.290 nan 0.000 0.459 21 C N 6.050 125.301 119.300 -0.082 0.000 2.632 21 C HA 0.227 4.687 4.460 -0.000 0.000 0.415 21 C C 1.363 176.339 174.990 -0.022 0.000 1.332 21 C CA -0.558 58.438 59.018 -0.037 0.000 1.874 21 C CB -0.447 27.295 27.740 0.002 0.000 2.596 21 C HN 0.981 nan 8.230 nan 0.000 0.590 22 I N 3.006 123.563 120.570 -0.022 0.000 2.899 22 I HA 0.292 4.461 4.170 -0.000 0.000 0.257 22 I C 0.934 177.050 176.117 -0.001 0.000 1.115 22 I CA 0.926 62.219 61.300 -0.012 0.000 1.451 22 I CB -0.622 37.367 38.000 -0.019 0.000 1.251 22 I HN 0.650 nan 8.210 nan 0.000 0.456 23 R N -0.020 120.479 120.500 -0.002 0.000 2.584 23 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 23 R C -1.437 174.867 176.300 0.007 0.000 1.046 23 R CA -0.485 55.617 56.100 0.004 0.000 0.906 23 R CB 1.696 31.996 30.300 0.000 0.000 1.215 23 R HN -0.145 nan 8.270 nan 0.000 0.449 24 V N 6.561 126.483 119.914 0.013 0.000 2.408 24 V HA 0.339 4.459 4.120 -0.000 0.000 0.267 24 V C -0.087 176.015 176.094 0.013 0.000 1.047 24 V CA -0.185 62.127 62.300 0.019 0.000 0.937 24 V CB 0.567 32.410 31.823 0.032 0.000 0.999 24 V HN 0.847 nan 8.190 nan 0.000 0.472 25 L N 6.699 127.932 121.223 0.017 0.000 2.779 25 L HA 0.238 4.578 4.340 -0.000 0.000 0.239 25 L C 1.440 178.321 176.870 0.020 0.000 1.245 25 L CA 0.052 54.902 54.840 0.016 0.000 1.064 25 L CB -0.526 41.545 42.059 0.020 0.000 1.350 25 L HN 0.749 nan 8.230 nan 0.000 0.455 26 K N -0.113 120.298 120.400 0.017 0.000 3.206 26 K HA 0.226 4.546 4.320 -0.000 0.000 0.284 26 K C 1.203 177.805 176.600 0.004 0.000 1.082 26 K CA 0.222 56.517 56.287 0.015 0.000 1.536 26 K CB -0.221 32.288 32.500 0.015 0.000 1.993 26 K HN 0.230 nan 8.250 nan 0.000 0.646 27 G N 0.156 108.954 108.800 -0.002 0.000 2.466 27 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.279 27 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.279 27 G C 0.684 175.578 174.900 -0.010 0.000 1.410 27 G CA 0.404 45.500 45.100 -0.007 0.000 1.065 27 G HN 0.539 nan 8.290 nan 0.000 0.547 28 S N -1.144 114.548 115.700 -0.013 0.000 2.607 28 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 28 S C 0.778 175.367 174.600 -0.019 0.000 0.969 28 S CA 0.794 58.986 58.200 -0.013 0.000 0.927 28 S CB -0.249 62.944 63.200 -0.012 0.000 0.772 28 S HN 0.941 nan 8.310 nan 0.000 0.533 29 N N -0.116 118.568 118.700 -0.026 0.000 2.815 29 N HA 0.191 4.930 4.740 -0.000 0.000 0.212 29 N C -0.616 174.857 175.510 -0.061 0.000 1.306 29 N CA 0.018 53.045 53.050 -0.038 0.000 1.744 29 N CB -0.605 37.860 38.487 -0.035 0.000 1.438 29 N HN 0.301 nan 8.380 nan 0.000 0.632 30 A N 0.667 123.452 122.820 -0.058 0.000 2.488 30 A HA 0.381 4.701 4.320 -0.000 0.000 0.249 30 A C 1.220 178.715 177.584 -0.150 0.000 1.083 30 A CA -0.143 51.842 52.037 -0.087 0.000 0.768 30 A CB 0.568 19.541 19.000 -0.046 0.000 1.017 30 A HN 0.292 nan 8.150 nan 0.000 0.496 31 K N 1.026 121.245 120.400 -0.302 0.000 2.002 31 K HA -0.024 4.296 4.320 -0.000 0.000 0.209 31 K C -0.270 176.026 176.600 -0.507 0.000 1.048 31 K CA 1.918 57.857 56.287 -0.580 0.000 0.930 31 K CB -0.243 31.576 32.500 -1.135 0.000 0.714 31 K HN 0.809 nan 8.250 nan 0.000 0.438 32 Y N -2.486 117.823 120.300 0.014 0.000 2.705 32 Y HA 0.699 5.249 4.550 -0.000 0.000 0.332 32 Y C -0.985 174.925 175.900 0.017 0.000 1.157 32 Y CA -1.839 56.271 58.100 0.015 0.000 1.091 32 Y CB 1.735 40.206 38.460 0.017 0.000 1.301 32 Y HN -0.193 nan 8.280 nan 0.000 0.488 33 A N 0.486 123.429 122.820 0.205 0.000 2.427 33 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 33 A C -0.791 176.852 177.584 0.098 0.000 1.036 33 A CA -0.523 51.585 52.037 0.118 0.000 0.701 33 A CB 1.767 20.813 19.000 0.077 0.000 1.250 33 A HN 0.678 nan 8.150 nan 0.000 0.412 34 T N 0.057 114.661 114.554 0.085 0.000 2.864 34 T HA 0.598 4.948 4.350 -0.000 0.000 0.276 34 T C 0.357 175.092 174.700 0.057 0.000 1.006 34 T CA 0.300 62.440 62.100 0.068 0.000 0.970 34 T CB 0.676 69.587 68.868 0.072 0.000 1.420 34 T HN 1.727 nan 8.240 nan 0.000 0.601 35 V N 0.553 120.502 119.914 0.058 0.000 2.843 35 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 35 V C 1.555 177.692 176.094 0.071 0.000 1.120 35 V CA 0.424 62.754 62.300 0.049 0.000 1.254 35 V CB -0.454 31.412 31.823 0.072 0.000 0.901 35 V HN 1.374 nan 8.190 nan 0.000 0.503 36 G N 2.192 111.034 108.800 0.069 0.000 2.225 36 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 36 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 36 G C -0.029 174.996 174.900 0.210 0.000 0.988 36 G CA 0.330 45.544 45.100 0.190 0.000 0.625 36 G HN 0.919 nan 8.290 nan 0.000 0.527 37 D N 0.419 120.881 120.400 0.104 0.000 2.313 37 D HA 0.525 5.165 4.640 -0.000 0.000 0.247 37 D C 0.960 177.296 176.300 0.059 0.000 1.094 37 D CA 0.489 54.545 54.000 0.093 0.000 0.925 37 D CB 1.872 42.712 40.800 0.067 0.000 1.188 37 D HN 0.810 nan 8.370 nan 0.000 0.430 38 V N -0.850 119.107 119.914 0.071 0.000 2.713 38 V HA 0.779 4.899 4.120 -0.000 0.000 0.307 38 V C 0.120 176.224 176.094 0.017 0.000 1.052 38 V CA -0.766 61.556 62.300 0.038 0.000 0.967 38 V CB 1.344 33.212 31.823 0.075 0.000 1.019 38 V HN 0.505 nan 8.190 nan 0.000 0.459 39 I N 0.366 120.932 120.570 -0.006 0.000 2.827 39 I HA 0.753 4.923 4.170 -0.000 0.000 0.298 39 I C -0.717 175.389 176.117 -0.018 0.000 1.235 39 I CA -1.172 60.124 61.300 -0.007 0.000 1.021 39 I CB 2.103 40.097 38.000 -0.011 0.000 1.259 39 I HN 0.427 nan 8.210 nan 0.000 0.427 40 V N 3.446 123.351 119.914 -0.015 0.000 2.649 40 V HA 0.812 4.932 4.120 -0.000 0.000 0.292 40 V C 0.572 176.646 176.094 -0.033 0.000 1.055 40 V CA 0.216 62.503 62.300 -0.022 0.000 1.023 40 V CB 0.959 32.773 31.823 -0.015 0.000 0.992 40 V HN 1.008 nan 8.190 nan 0.000 0.480 41 A N 3.366 126.158 122.820 -0.046 0.000 2.606 41 A HA 0.774 5.094 4.320 -0.000 0.000 0.293 41 A C -0.666 176.873 177.584 -0.075 0.000 1.082 41 A CA -0.500 51.496 52.037 -0.068 0.000 0.685 41 A CB 2.006 20.955 19.000 -0.084 0.000 1.284 41 A HN 0.704 nan 8.150 nan 0.000 0.408 42 S N 0.193 115.833 115.700 -0.101 0.000 2.451 42 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 42 S C -0.451 174.074 174.600 -0.125 0.000 1.116 42 S CA -0.430 57.713 58.200 -0.096 0.000 1.093 42 S CB 0.788 63.935 63.200 -0.088 0.000 1.017 42 S HN 1.103 nan 8.310 nan 0.000 0.482 43 V N 7.452 127.311 119.914 -0.091 0.000 2.390 43 V HA 0.157 4.277 4.120 -0.000 0.000 0.260 43 V C 1.232 177.275 176.094 -0.084 0.000 1.043 43 V CA 0.037 62.284 62.300 -0.088 0.000 1.047 43 V CB 0.234 32.023 31.823 -0.056 0.000 1.066 43 V HN 0.815 nan 8.190 nan 0.000 0.481 44 K N 3.527 123.852 120.400 -0.124 0.000 2.361 44 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 44 K C 0.644 177.244 176.600 0.001 0.000 1.039 44 K CA 0.459 56.700 56.287 -0.078 0.000 1.001 44 K CB 0.479 32.874 32.500 -0.175 0.000 0.795 44 K HN 0.975 nan 8.250 nan 0.000 0.495 45 E N -1.193 119.004 120.200 -0.006 0.000 2.380 45 E HA 0.586 4.936 4.350 -0.000 0.000 0.281 45 E C -1.813 174.791 176.600 0.006 0.000 0.999 45 E CA -0.924 55.486 56.400 0.017 0.000 0.800 45 E CB 1.708 31.437 29.700 0.047 0.000 1.228 45 E HN -0.068 nan 8.360 nan 0.000 0.436 46 A N 2.325 125.150 122.820 0.009 0.000 2.604 46 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 46 A C -1.339 176.253 177.584 0.012 0.000 1.067 46 A CA -0.825 51.216 52.037 0.007 0.000 0.683 46 A CB 0.908 19.906 19.000 -0.003 0.000 1.281 46 A HN 0.497 nan 8.150 nan 0.000 0.407 47 I N 1.889 122.469 120.570 0.016 0.000 2.752 47 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 47 I C -1.802 174.322 176.117 0.012 0.000 1.188 47 I CA -1.181 60.130 61.300 0.018 0.000 1.427 47 I CB -0.040 37.975 38.000 0.026 0.000 1.365 47 I HN 0.394 nan 8.210 nan 0.000 0.585 48 P HA -0.009 nan 4.420 nan 0.000 0.264 48 P C -0.308 176.997 177.300 0.008 0.000 1.179 48 P CA -0.093 63.013 63.100 0.008 0.000 0.763 48 P CB 0.155 31.860 31.700 0.008 0.000 0.806 49 R N -0.195 120.309 120.500 0.005 0.000 3.460 49 R HA -0.200 4.140 4.340 -0.000 0.000 0.254 49 R C 0.331 176.634 176.300 0.005 0.000 1.028 49 R CA 0.766 56.869 56.100 0.004 0.000 0.688 49 R CB -2.665 27.637 30.300 0.004 0.000 1.062 49 R HN 0.544 nan 8.270 nan 0.000 0.463 50 G N -0.879 107.923 108.800 0.005 0.000 2.562 50 G HA2 0.488 4.448 3.960 -0.000 0.000 0.275 50 G HA3 0.488 4.448 3.960 -0.000 0.000 0.275 50 G C 1.121 176.021 174.900 -0.000 0.000 1.196 50 G CA -0.264 44.839 45.100 0.005 0.000 0.908 50 G HN 0.372 nan 8.290 nan 0.000 0.524 51 A N -0.853 121.966 122.820 -0.002 0.000 2.178 51 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 51 A C 0.715 178.293 177.584 -0.010 0.000 1.157 51 A CA 0.979 53.013 52.037 -0.006 0.000 0.689 51 A CB -0.185 18.810 19.000 -0.008 0.000 0.787 51 A HN 0.625 nan 8.150 nan 0.000 0.465 52 V N -0.350 119.557 119.914 -0.012 0.000 2.888 52 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 52 V C -0.994 175.092 176.094 -0.014 0.000 1.114 52 V CA -1.121 61.169 62.300 -0.016 0.000 0.940 52 V CB 2.239 34.047 31.823 -0.025 0.000 1.021 52 V HN 0.344 nan 8.190 nan 0.000 0.426 53 K N 1.204 121.595 120.400 -0.014 0.000 2.185 53 K HA 0.590 4.910 4.320 -0.000 0.000 0.240 53 K C -0.197 176.394 176.600 -0.016 0.000 0.983 53 K CA -0.803 55.477 56.287 -0.012 0.000 0.873 53 K CB 0.944 33.439 32.500 -0.009 0.000 1.118 53 K HN 0.651 nan 8.250 nan 0.000 0.441 54 E N 0.192 120.385 120.200 -0.012 0.000 2.437 54 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 54 E C 0.794 177.384 176.600 -0.016 0.000 1.030 54 E CA 1.076 57.468 56.400 -0.014 0.000 0.934 54 E CB 0.179 29.876 29.700 -0.005 0.000 0.943 54 E HN 0.772 nan 8.360 nan 0.000 0.444 55 G N 2.810 111.596 108.800 -0.022 0.000 2.284 55 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 55 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 55 G C -0.067 174.818 174.900 -0.024 0.000 0.997 55 G CA 0.383 45.471 45.100 -0.021 0.000 0.621 55 G HN 0.617 nan 8.290 nan 0.000 0.534 56 D N 0.731 121.116 120.400 -0.025 0.000 2.531 56 D HA 0.369 5.009 4.640 -0.000 0.000 0.239 56 D C 0.654 176.934 176.300 -0.032 0.000 1.144 56 D CA 0.226 54.211 54.000 -0.026 0.000 0.869 56 D CB 1.259 42.044 40.800 -0.026 0.000 1.160 56 D HN 0.221 nan 8.370 nan 0.000 0.484 57 V N 3.940 123.837 119.914 -0.028 0.000 2.432 57 V HA 0.380 4.500 4.120 -0.000 0.000 0.271 57 V C 0.461 176.537 176.094 -0.030 0.000 1.046 57 V CA -0.305 61.977 62.300 -0.030 0.000 0.945 57 V CB 0.993 32.802 31.823 -0.023 0.000 0.992 57 V HN 0.410 nan 8.190 nan 0.000 0.471 58 V N 2.882 122.774 119.914 -0.037 0.000 3.159 58 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 58 V C -0.816 175.255 176.094 -0.037 0.000 1.190 58 V CA -1.273 61.005 62.300 -0.036 0.000 1.037 58 V CB 2.347 34.144 31.823 -0.043 0.000 1.060 58 V HN 0.705 nan 8.190 nan 0.000 0.437 59 K N 1.368 121.748 120.400 -0.033 0.000 2.123 59 K HA 0.930 5.250 4.320 -0.000 0.000 0.259 59 K C -0.282 176.289 176.600 -0.049 0.000 0.960 59 K CA -0.132 56.136 56.287 -0.031 0.000 0.872 59 K CB 2.040 34.532 32.500 -0.013 0.000 1.079 59 K HN 1.244 nan 8.250 nan 0.000 0.440 60 A N 1.074 123.858 122.820 -0.061 0.000 2.533 60 A HA 0.717 5.037 4.320 -0.000 0.000 0.293 60 A C -1.712 175.799 177.584 -0.122 0.000 1.228 60 A CA -0.711 51.266 52.037 -0.100 0.000 0.689 60 A CB 1.838 20.775 19.000 -0.105 0.000 1.303 60 A HN 0.434 nan 8.150 nan 0.000 0.444 61 V N 0.438 120.235 119.914 -0.196 0.000 2.623 61 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 61 V C -0.903 175.058 176.094 -0.223 0.000 1.054 61 V CA -0.560 61.588 62.300 -0.254 0.000 0.882 61 V CB 1.487 32.963 31.823 -0.578 0.000 1.002 61 V HN 0.974 nan 8.190 nan 0.000 0.424 62 V N 7.307 127.139 119.914 -0.137 0.000 2.540 62 V HA 0.123 4.243 4.120 -0.000 0.000 0.297 62 V C 1.196 177.213 176.094 -0.129 0.000 1.024 62 V CA 1.177 63.414 62.300 -0.105 0.000 1.105 62 V CB 1.237 33.035 31.823 -0.041 0.000 0.938 62 V HN 1.107 nan 8.190 nan 0.000 0.482 63 V N 2.316 122.136 119.914 -0.157 0.000 3.497 63 V HA 0.505 4.625 4.120 -0.000 0.000 0.272 63 V C 0.598 176.528 176.094 -0.273 0.000 1.474 63 V CA 0.018 62.204 62.300 -0.190 0.000 1.025 63 V CB 0.093 31.778 31.823 -0.229 0.000 0.820 63 V HN 0.742 nan 8.190 nan 0.000 0.437 64 R N 0.271 120.612 120.500 -0.265 0.000 2.626 64 R HA 0.691 5.031 4.340 -0.000 0.000 0.274 64 R C -1.199 175.077 176.300 -0.040 0.000 1.031 64 R CA 0.416 56.290 56.100 -0.377 0.000 0.898 64 R CB 2.273 32.134 30.300 -0.732 0.000 1.222 64 R HN 0.422 nan 8.270 nan 0.000 0.455 65 T N -0.521 114.150 114.554 0.195 0.000 2.923 65 T HA 0.292 4.642 4.350 -0.000 0.000 0.311 65 T C 0.228 175.029 174.700 0.168 0.000 1.183 65 T CA -0.853 61.334 62.100 0.145 0.000 1.020 65 T CB 1.771 70.704 68.868 0.107 0.000 1.165 65 T HN 0.434 nan 8.240 nan 0.000 0.482 66 K N 1.019 121.473 120.400 0.090 0.000 2.167 66 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 66 K C 0.753 177.372 176.600 0.031 0.000 1.052 66 K CA 0.595 56.919 56.287 0.062 0.000 0.956 66 K CB -0.124 32.397 32.500 0.034 0.000 0.735 66 K HN 0.443 nan 8.250 nan 0.000 0.451 67 K N 3.384 123.795 120.400 0.018 0.000 2.322 67 K HA -0.027 4.293 4.320 -0.000 0.000 0.283 67 K C -0.095 176.512 176.600 0.012 0.000 1.042 67 K CA -0.142 56.143 56.287 -0.003 0.000 0.958 67 K CB 0.589 33.070 32.500 -0.031 0.000 0.984 67 K HN 0.042 nan 8.250 nan 0.000 0.473 68 E N 3.205 123.402 120.200 -0.004 0.000 2.392 68 E HA 0.077 4.427 4.350 -0.000 0.000 0.264 68 E C -0.725 175.878 176.600 0.005 0.000 1.024 68 E CA -0.430 55.963 56.400 -0.012 0.000 0.903 68 E CB 0.596 30.279 29.700 -0.029 0.000 0.963 68 E HN 0.222 nan 8.360 nan 0.000 0.432 69 V N 2.522 122.443 119.914 0.012 0.000 2.472 69 V HA 0.282 4.402 4.120 -0.000 0.000 0.290 69 V C 0.233 176.335 176.094 0.013 0.000 1.037 69 V CA -0.958 61.358 62.300 0.027 0.000 0.908 69 V CB 1.049 32.905 31.823 0.055 0.000 0.985 69 V HN 0.543 nan 8.190 nan 0.000 0.454 70 K N 4.356 124.766 120.400 0.016 0.000 2.234 70 K HA 0.479 4.799 4.320 -0.000 0.000 0.277 70 K C -0.303 176.306 176.600 0.015 0.000 1.038 70 K CA -0.689 55.604 56.287 0.010 0.000 0.888 70 K CB 0.986 33.493 32.500 0.010 0.000 1.091 70 K HN 0.476 nan 8.250 nan 0.000 0.467 71 R N 3.110 123.616 120.500 0.010 0.000 2.490 71 R HA 0.072 4.412 4.340 -0.000 0.000 0.280 71 R C -1.632 174.675 176.300 0.011 0.000 1.077 71 R CA -1.976 54.132 56.100 0.013 0.000 1.065 71 R CB 0.036 30.342 30.300 0.010 0.000 1.003 71 R HN 0.484 nan 8.270 nan 0.000 0.470 72 P HA -0.146 nan 4.420 nan 0.000 0.223 72 P C -0.056 177.248 177.300 0.008 0.000 1.144 72 P CA 1.179 64.285 63.100 0.011 0.000 0.783 72 P CB 0.100 31.807 31.700 0.012 0.000 0.771 73 D N -2.150 118.254 120.400 0.007 0.000 2.319 73 D HA 0.240 4.880 4.640 -0.000 0.000 0.230 73 D C 1.428 177.729 176.300 0.002 0.000 1.094 73 D CA 0.364 54.367 54.000 0.004 0.000 0.856 73 D CB -0.540 40.262 40.800 0.004 0.000 0.915 73 D HN 0.188 nan 8.370 nan 0.000 0.517 74 G N 0.208 109.009 108.800 0.002 0.000 2.241 74 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 74 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 74 G C 0.569 175.467 174.900 -0.004 0.000 0.998 74 G CA 0.286 45.386 45.100 -0.000 0.000 0.621 74 G HN 0.814 nan 8.290 nan 0.000 0.519 75 S N 0.301 115.998 115.700 -0.005 0.000 2.614 75 S HA 0.848 5.318 4.470 -0.000 0.000 0.265 75 S C 0.358 174.949 174.600 -0.014 0.000 1.303 75 S CA 0.996 59.190 58.200 -0.011 0.000 1.000 75 S CB 1.873 65.067 63.200 -0.011 0.000 0.935 75 S HN 2.063 nan 8.310 nan 0.000 0.551 76 A N 1.749 124.553 122.820 -0.026 0.000 2.530 76 A HA 0.908 5.228 4.320 -0.000 0.000 0.288 76 A C -0.915 176.631 177.584 -0.065 0.000 1.172 76 A CA -0.813 51.203 52.037 -0.035 0.000 0.733 76 A CB 1.447 20.428 19.000 -0.032 0.000 1.320 76 A HN 1.076 nan 8.150 nan 0.000 0.419 77 I N 0.061 120.578 120.570 -0.088 0.000 2.771 77 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 77 I C -1.547 174.440 176.117 -0.217 0.000 1.527 77 I CA -0.243 60.951 61.300 -0.177 0.000 1.024 77 I CB 2.040 39.930 38.000 -0.183 0.000 1.388 77 I HN 1.096 nan 8.210 nan 0.000 0.447 78 R N 4.680 124.971 120.500 -0.348 0.000 2.707 78 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 78 R C -2.140 173.866 176.300 -0.488 0.000 1.011 78 R CA -0.645 55.284 56.100 -0.285 0.000 0.893 78 R CB 1.819 32.059 30.300 -0.101 0.000 1.233 78 R HN 0.234 nan 8.270 nan 0.000 0.464 79 F N 0.027 119.977 119.950 0.001 0.000 2.594 79 F HA 0.355 4.882 4.527 -0.000 0.000 0.335 79 F C 0.862 176.663 175.800 0.003 0.000 1.058 79 F CA -0.963 57.039 58.000 0.003 0.000 0.981 79 F CB 1.287 40.290 39.000 0.005 0.000 1.289 79 F HN 0.544 nan 8.300 nan 0.000 0.490 80 D N -0.129 120.399 120.400 0.213 0.000 2.363 80 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 80 D C -0.321 176.036 176.300 0.096 0.000 0.994 80 D CA 1.003 55.071 54.000 0.112 0.000 0.890 80 D CB -0.271 40.580 40.800 0.085 0.000 0.906 80 D HN 0.541 nan 8.370 nan 0.000 0.530 81 D N -1.240 119.230 120.400 0.118 0.000 2.583 81 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 81 D C -0.852 175.481 176.300 0.054 0.000 1.209 81 D CA -0.820 53.221 54.000 0.068 0.000 0.848 81 D CB 0.269 41.097 40.800 0.047 0.000 1.431 81 D HN -0.374 nan 8.370 nan 0.000 0.436 82 N N -0.690 118.029 118.700 0.032 0.000 2.422 82 N HA 0.691 5.431 4.740 -0.000 0.000 0.266 82 N C -0.933 174.564 175.510 -0.022 0.000 1.007 82 N CA -0.347 52.709 53.050 0.010 0.000 0.941 82 N CB 1.598 40.099 38.487 0.023 0.000 1.115 82 N HN 0.639 nan 8.380 nan 0.000 0.492 83 A N 0.940 123.718 122.820 -0.070 0.000 2.469 83 A HA 0.972 5.292 4.320 -0.000 0.000 0.299 83 A C -1.193 176.315 177.584 -0.128 0.000 1.098 83 A CA -0.642 51.334 52.037 -0.102 0.000 0.737 83 A CB 1.496 20.411 19.000 -0.142 0.000 1.312 83 A HN 0.676 nan 8.150 nan 0.000 0.414 84 A N 0.049 122.787 122.820 -0.136 0.000 2.604 84 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 84 A C -1.567 175.913 177.584 -0.174 0.000 1.067 84 A CA -0.390 51.554 52.037 -0.156 0.000 0.683 84 A CB 1.087 20.012 19.000 -0.126 0.000 1.281 84 A HN 1.452 nan 8.150 nan 0.000 0.407 85 V N 2.172 121.964 119.914 -0.204 0.000 2.370 85 V HA 0.351 4.471 4.120 -0.000 0.000 0.283 85 V C -0.161 175.829 176.094 -0.173 0.000 1.023 85 V CA -0.279 61.898 62.300 -0.203 0.000 0.857 85 V CB 1.112 32.796 31.823 -0.231 0.000 0.985 85 V HN 0.697 nan 8.190 nan 0.000 0.443 86 I N 6.527 127.014 120.570 -0.139 0.000 2.648 86 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 86 I C 0.303 176.364 176.117 -0.092 0.000 1.153 86 I CA 0.848 62.085 61.300 -0.105 0.000 1.426 86 I CB 0.298 38.247 38.000 -0.084 0.000 1.381 86 I HN 0.536 nan 8.210 nan 0.000 0.571 87 I N 1.799 122.327 120.570 -0.070 0.000 3.042 87 I HA 0.576 4.746 4.170 -0.000 0.000 0.310 87 I C -0.264 175.842 176.117 -0.018 0.000 1.117 87 I CA -1.255 60.019 61.300 -0.043 0.000 1.003 87 I CB 1.617 39.597 38.000 -0.033 0.000 1.228 87 I HN 0.369 nan 8.210 nan 0.000 0.443 88 N N 2.219 120.918 118.700 -0.001 0.000 2.415 88 N HA 0.018 4.758 4.740 -0.000 0.000 0.248 88 N C 0.469 175.988 175.510 0.015 0.000 1.271 88 N CA 0.239 53.292 53.050 0.006 0.000 0.913 88 N CB 0.543 39.037 38.487 0.013 0.000 1.129 88 N HN 0.706 nan 8.380 nan 0.000 0.444 89 N N 0.766 119.472 118.700 0.010 0.000 2.459 89 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 89 N C 0.371 175.892 175.510 0.019 0.000 1.046 89 N CA 0.634 53.692 53.050 0.013 0.000 0.904 89 N CB 0.147 38.637 38.487 0.006 0.000 0.964 89 N HN 0.481 nan 8.380 nan 0.000 0.444 90 Q N 0.325 120.136 119.800 0.020 0.000 2.444 90 Q HA 0.193 4.533 4.340 -0.000 0.000 0.206 90 Q C 0.121 176.145 176.000 0.039 0.000 0.948 90 Q CA -0.099 55.717 55.803 0.021 0.000 0.946 90 Q CB 0.060 28.807 28.738 0.015 0.000 1.027 90 Q HN 0.146 nan 8.270 nan 0.000 0.513 91 L N 0.566 121.825 121.223 0.059 0.000 3.898 91 L HA -0.240 4.100 4.340 -0.000 0.000 0.407 91 L C -0.771 176.184 176.870 0.142 0.000 1.207 91 L CA 1.023 55.936 54.840 0.122 0.000 0.931 91 L CB -2.192 39.953 42.059 0.144 0.000 2.014 91 L HN 0.353 nan 8.230 nan 0.000 0.858 92 E N 1.458 121.705 120.200 0.078 0.000 2.195 92 E HA 0.428 4.778 4.350 -0.000 0.000 0.271 92 E C -2.047 174.571 176.600 0.030 0.000 0.923 92 E CA -1.981 54.460 56.400 0.067 0.000 0.790 92 E CB 1.458 31.182 29.700 0.041 0.000 1.155 92 E HN 0.026 nan 8.360 nan 0.000 0.402 93 P HA -0.011 nan 4.420 nan 0.000 0.265 93 P C 0.259 177.541 177.300 -0.030 0.000 1.222 93 P CA 0.256 63.337 63.100 -0.032 0.000 0.767 93 P CB 0.916 32.589 31.700 -0.046 0.000 0.801 94 R N 3.017 123.494 120.500 -0.038 0.000 2.126 94 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 94 R C 1.489 177.770 176.300 -0.033 0.000 1.128 94 R CA 1.596 57.677 56.100 -0.031 0.000 0.895 94 R CB -1.078 29.201 30.300 -0.035 0.000 0.817 94 R HN 0.569 nan 8.270 nan 0.000 0.435 95 G N 0.385 109.157 108.800 -0.047 0.000 2.559 95 G HA2 0.002 3.962 3.960 -0.000 0.000 0.235 95 G HA3 0.002 3.962 3.960 -0.000 0.000 0.235 95 G C 0.742 175.615 174.900 -0.044 0.000 1.266 95 G CA 0.237 45.310 45.100 -0.045 0.000 0.847 95 G HN 0.488 nan 8.290 nan 0.000 0.583 96 T N -0.145 114.394 114.554 -0.026 0.000 5.611 96 T HA 0.061 4.410 4.350 -0.000 0.000 0.362 96 T C 1.242 175.925 174.700 -0.029 0.000 0.956 96 T CA 0.004 62.094 62.100 -0.016 0.000 0.994 96 T CB -0.181 68.690 68.868 0.004 0.000 1.461 96 T HN 0.675 nan 8.240 nan 0.000 0.375 97 R N 1.115 121.616 120.500 0.002 0.000 2.560 97 R HA 0.059 4.399 4.340 -0.000 0.000 0.296 97 R C 0.024 176.291 176.300 -0.055 0.000 0.873 97 R CA 0.075 56.184 56.100 0.016 0.000 1.140 97 R CB -0.673 29.677 30.300 0.083 0.000 0.875 97 R HN 0.558 nan 8.270 nan 0.000 0.419 98 V N 5.466 125.310 119.914 -0.116 0.000 2.837 98 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 98 V C -0.752 175.235 176.094 -0.180 0.000 1.059 98 V CA -0.551 61.561 62.300 -0.312 0.000 1.004 98 V CB 1.260 32.936 31.823 -0.245 0.000 1.045 98 V HN 0.661 nan 8.190 nan 0.000 0.465 99 F N 1.300 121.226 119.950 -0.040 0.000 2.599 99 F HA 1.006 5.533 4.527 -0.000 0.000 0.311 99 F C 0.153 175.924 175.800 -0.049 0.000 1.076 99 F CA -0.555 57.424 58.000 -0.035 0.000 0.937 99 F CB 1.376 40.362 39.000 -0.023 0.000 1.282 99 F HN 1.295 nan 8.300 nan 0.000 0.460 100 G N 1.312 110.221 108.800 0.181 0.000 2.788 100 G HA2 0.110 4.070 3.960 -0.000 0.000 0.686 100 G HA3 0.110 4.070 3.960 -0.000 0.000 0.686 100 G C -3.253 171.640 174.900 -0.010 0.000 1.147 100 G CA -1.352 43.788 45.100 0.068 0.000 0.755 100 G HN 0.605 nan 8.290 nan 0.000 0.634 101 P HA 0.429 nan 4.420 nan 0.000 0.271 101 P C 0.415 177.625 177.300 -0.149 0.000 1.233 101 P CA 0.334 63.441 63.100 0.011 0.000 0.795 101 P CB 0.676 32.490 31.700 0.191 0.000 0.936 102 V N -4.183 115.692 119.914 -0.064 0.000 3.114 102 V HA 0.851 4.971 4.120 -0.000 0.000 0.308 102 V C -0.652 175.483 176.094 0.067 0.000 1.168 102 V CA -1.560 60.668 62.300 -0.120 0.000 1.015 102 V CB 1.378 33.149 31.823 -0.088 0.000 1.050 102 V HN 0.621 nan 8.190 nan 0.000 0.433 103 A N 1.880 124.748 122.820 0.080 0.000 2.371 103 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 103 A C 1.106 178.759 177.584 0.115 0.000 1.089 103 A CA -0.410 51.736 52.037 0.182 0.000 0.794 103 A CB 0.288 19.403 19.000 0.193 0.000 1.029 103 A HN 0.932 nan 8.150 nan 0.000 0.488 104 R N 0.948 121.514 120.500 0.110 0.000 2.237 104 R HA -0.116 4.223 4.340 -0.000 0.000 0.219 104 R C 0.836 177.183 176.300 0.078 0.000 1.080 104 R CA 1.422 57.571 56.100 0.081 0.000 0.995 104 R CB -0.076 30.263 30.300 0.065 0.000 0.875 104 R HN 0.811 nan 8.270 nan 0.000 0.462 105 E N 1.158 121.410 120.200 0.087 0.000 2.209 105 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 105 E C 1.802 178.468 176.600 0.110 0.000 0.993 105 E CA 0.812 57.263 56.400 0.086 0.000 0.819 105 E CB -0.235 29.517 29.700 0.087 0.000 0.745 105 E HN 0.272 nan 8.360 nan 0.000 0.477 106 L N -0.014 121.290 121.223 0.134 0.000 2.187 106 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 106 L C 2.396 179.370 176.870 0.173 0.000 1.100 106 L CA 1.019 55.994 54.840 0.225 0.000 0.765 106 L CB -0.269 41.899 42.059 0.181 0.000 0.904 106 L HN 0.036 nan 8.230 nan 0.000 0.437 107 R N 0.790 121.351 120.500 0.101 0.000 2.070 107 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 107 R C 2.124 178.440 176.300 0.028 0.000 1.138 107 R CA 1.711 57.847 56.100 0.059 0.000 0.936 107 R CB -0.247 30.081 30.300 0.047 0.000 0.839 107 R HN 0.379 nan 8.270 nan 0.000 0.429 108 E N -0.051 120.167 120.200 0.030 0.000 2.265 108 E HA -0.150 4.199 4.350 -0.000 0.000 0.196 108 E C 1.410 177.998 176.600 -0.019 0.000 0.996 108 E CA 0.759 57.164 56.400 0.008 0.000 0.832 108 E CB 0.097 29.809 29.700 0.019 0.000 0.756 108 E HN 0.181 nan 8.360 nan 0.000 0.491 109 K N -0.425 119.967 120.400 -0.014 0.000 2.400 109 K HA 0.064 4.383 4.320 -0.000 0.000 0.194 109 K C 1.127 177.533 176.600 -0.322 0.000 1.033 109 K CA 0.741 56.969 56.287 -0.099 0.000 1.021 109 K CB 0.882 33.400 32.500 0.030 0.000 0.808 109 K HN 0.258 nan 8.250 nan 0.000 0.505 110 G N 1.528 110.184 108.800 -0.240 0.000 2.140 110 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.211 110 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.211 110 G C -0.148 174.539 174.900 -0.355 0.000 1.013 110 G CA -0.484 44.449 45.100 -0.278 0.000 0.705 110 G HN 0.187 nan 8.290 nan 0.000 0.508 111 F N 1.014 120.960 119.950 -0.007 0.000 2.980 111 F HA 0.410 4.937 4.527 -0.000 0.000 0.299 111 F C 2.223 178.016 175.800 -0.011 0.000 1.211 111 F CA -0.703 57.290 58.000 -0.012 0.000 1.328 111 F CB 0.102 39.092 39.000 -0.016 0.000 1.154 111 F HN 0.089 nan 8.300 nan 0.000 0.528 112 M N -0.667 118.992 119.600 0.098 0.000 2.143 112 M HA -0.261 4.219 4.480 -0.000 0.000 0.258 112 M C 2.336 178.677 176.300 0.068 0.000 1.071 112 M CA 1.455 56.794 55.300 0.065 0.000 1.088 112 M CB -0.679 31.939 32.600 0.028 0.000 1.360 112 M HN 0.185 nan 8.290 nan 0.000 0.404 113 K N 0.499 120.948 120.400 0.081 0.000 2.032 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 113 K C 1.879 178.504 176.600 0.041 0.000 1.048 113 K CA 1.282 57.603 56.287 0.056 0.000 0.927 113 K CB -0.308 32.228 32.500 0.060 0.000 0.712 113 K HN 0.365 nan 8.250 nan 0.000 0.441 114 I N 0.842 121.444 120.570 0.053 0.000 2.333 114 I HA -0.151 4.019 4.170 -0.000 0.000 0.246 114 I C 2.500 178.623 176.117 0.010 0.000 1.106 114 I CA 0.852 62.153 61.300 0.002 0.000 1.411 114 I CB -1.893 36.077 38.000 -0.050 0.000 1.082 114 I HN -0.109 nan 8.210 nan 0.000 0.420 115 V N -0.464 119.476 119.914 0.043 0.000 2.594 115 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 115 V C 2.744 178.857 176.094 0.031 0.000 1.069 115 V CA 1.956 64.279 62.300 0.039 0.000 1.082 115 V CB -1.127 30.730 31.823 0.056 0.000 0.680 115 V HN 0.452 nan 8.190 nan 0.000 0.469 116 S N 1.214 116.932 115.700 0.030 0.000 2.335 116 S HA -0.096 4.374 4.470 -0.000 0.000 0.216 116 S C 1.779 176.391 174.600 0.019 0.000 1.032 116 S CA 1.872 60.087 58.200 0.024 0.000 1.000 116 S CB -0.736 62.479 63.200 0.024 0.000 0.928 116 S HN 0.600 nan 8.310 nan 0.000 0.434 117 L N 1.724 122.954 121.223 0.012 0.000 2.721 117 L HA 0.185 4.525 4.340 -0.000 0.000 0.241 117 L C 0.968 177.842 176.870 0.007 0.000 1.168 117 L CA 0.138 54.982 54.840 0.007 0.000 0.866 117 L CB -0.746 41.307 42.059 -0.010 0.000 0.996 117 L HN 0.366 nan 8.230 nan 0.000 0.451 118 A N 0.313 123.139 122.820 0.009 0.000 2.366 118 A HA 0.355 4.675 4.320 -0.000 0.000 0.272 118 A C -1.063 176.540 177.584 0.031 0.000 1.135 118 A CA -1.172 50.872 52.037 0.012 0.000 0.804 118 A CB 0.067 19.072 19.000 0.009 0.000 1.064 118 A HN 0.008 nan 8.150 nan 0.000 0.499 119 P HA -0.090 nan 4.420 nan 0.000 0.222 119 P C 0.196 177.525 177.300 0.048 0.000 1.147 119 P CA 1.233 64.365 63.100 0.054 0.000 0.790 119 P CB 0.351 32.096 31.700 0.074 0.000 0.780 120 E N -1.661 118.568 120.200 0.049 0.000 2.401 120 E HA 0.329 4.679 4.350 -0.000 0.000 0.283 120 E C -2.022 174.616 176.600 0.063 0.000 1.053 120 E CA -0.628 55.804 56.400 0.055 0.000 0.842 120 E CB 1.802 31.540 29.700 0.063 0.000 1.222 120 E HN -0.363 nan 8.360 nan 0.000 0.429 121 V N 5.002 124.955 119.914 0.066 0.000 2.357 121 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 121 V C 0.068 176.218 176.094 0.094 0.000 1.015 121 V CA -0.467 61.880 62.300 0.079 0.000 0.827 121 V CB 0.743 32.602 31.823 0.060 0.000 1.018 121 V HN 0.578 nan 8.190 nan 0.000 0.432 122 L N 0.000 121.308 121.223 0.141 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.909 54.840 0.115 0.000 0.813 122 L CB 0.000 42.126 42.059 0.112 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502