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 2hgq_1_N 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N -0.790 119.806 120.570 0.042 0.000 3.550 2 I HA 1.018 5.188 4.170 0.000 0.000 0.307 2 I C -1.699 174.426 176.117 0.014 0.000 1.178 2 I CA -0.724 60.613 61.300 0.062 0.000 1.001 2 I CB 1.649 39.760 38.000 0.184 0.000 1.360 2 I HN 0.573 nan 8.210 nan 0.000 0.477 3 Q N -1.280 118.515 119.800 -0.009 0.000 3.059 3 Q HA 0.450 4.790 4.340 0.000 0.000 0.299 3 Q C -3.055 172.920 176.000 -0.043 0.000 0.900 3 Q CA -0.972 54.815 55.803 -0.027 0.000 0.813 3 Q CB 0.139 28.880 28.738 0.005 0.000 1.696 3 Q HN 0.461 nan 8.270 nan 0.000 0.504 4 P HA 0.072 nan 4.420 nan 0.000 0.183 4 P C -0.510 176.801 177.300 0.017 0.000 1.069 4 P CA 0.312 63.388 63.100 -0.040 0.000 0.856 4 P CB 0.466 32.131 31.700 -0.059 0.000 0.726 5 Q N 1.022 120.849 119.800 0.046 0.000 2.255 5 Q HA 0.220 4.560 4.340 0.000 0.000 0.280 5 Q C -0.810 175.322 176.000 0.221 0.000 1.068 5 Q CA 0.719 56.566 55.803 0.072 0.000 0.911 5 Q CB -0.230 28.550 28.738 0.070 0.000 1.157 5 Q HN 0.125 nan 8.270 nan 0.000 0.380 6 T N 3.973 118.623 114.554 0.159 0.000 3.041 6 T HA 0.377 4.727 4.350 0.000 0.000 0.321 6 T C -1.658 173.235 174.700 0.322 0.000 1.184 6 T CA -0.683 61.663 62.100 0.411 0.000 1.050 6 T CB 0.505 69.517 68.868 0.240 0.000 1.159 6 T HN 0.436 nan 8.240 nan 0.000 0.469 7 Y N 5.201 125.493 120.300 -0.015 0.000 2.691 7 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 7 Y C 0.331 176.224 175.900 -0.012 0.000 1.148 7 Y CA -1.785 56.309 58.100 -0.011 0.000 1.430 7 Y CB -0.466 37.990 38.460 -0.006 0.000 1.303 7 Y HN 0.412 nan 8.280 nan 0.000 0.499 8 L N 2.473 123.784 121.223 0.146 0.000 2.304 8 L HA 0.618 4.958 4.340 0.000 0.000 0.268 8 L C -0.250 176.643 176.870 0.038 0.000 1.010 8 L CA -0.831 54.051 54.840 0.070 0.000 0.813 8 L CB 2.223 44.305 42.059 0.039 0.000 1.315 8 L HN 0.369 nan 8.230 nan 0.000 0.445 9 E N 0.554 120.759 120.200 0.008 0.000 2.222 9 E HA 0.394 4.744 4.350 0.000 0.000 0.267 9 E C -0.267 176.311 176.600 -0.037 0.000 0.963 9 E CA -0.306 56.092 56.400 -0.003 0.000 0.837 9 E CB 2.864 32.566 29.700 0.003 0.000 1.183 9 E HN 0.455 nan 8.360 nan 0.000 0.403 10 V N 0.120 120.013 119.914 -0.034 0.000 5.565 10 V HA 0.606 4.726 4.120 0.000 0.000 0.103 10 V C -0.857 175.207 176.094 -0.051 0.000 0.857 10 V CA 0.987 63.251 62.300 -0.059 0.000 1.349 10 V CB 0.492 32.290 31.823 -0.042 0.000 2.344 10 V HN 0.877 nan 8.190 nan 0.000 0.429 11 A N 0.643 123.448 122.820 -0.025 0.000 4.895 11 A HA -0.003 4.317 4.320 0.000 0.000 0.130 11 A C -0.024 177.557 177.584 -0.004 0.000 1.241 11 A CA 0.647 52.682 52.037 -0.004 0.000 1.160 11 A CB -2.478 16.530 19.000 0.014 0.000 0.775 11 A HN 0.682 nan 8.150 nan 0.000 0.609 12 D N 0.164 120.557 120.400 -0.012 0.000 2.789 12 D HA 0.152 4.792 4.640 0.000 0.000 0.258 12 D C 1.423 177.723 176.300 -0.000 0.000 1.215 12 D CA 0.333 54.328 54.000 -0.008 0.000 1.113 12 D CB -0.216 40.575 40.800 -0.016 0.000 0.953 12 D HN 0.293 nan 8.370 nan 0.000 0.252 13 N N 0.942 119.642 118.700 -0.001 0.000 2.276 13 N HA -0.047 4.693 4.740 0.000 0.000 0.212 13 N C -0.175 175.335 175.510 0.000 0.000 1.127 13 N CA 0.094 53.145 53.050 0.002 0.000 0.834 13 N CB -0.014 38.474 38.487 0.003 0.000 1.014 13 N HN 0.307 nan 8.380 nan 0.000 0.491 14 T N -2.108 112.445 114.554 -0.002 0.000 2.743 14 T HA -0.109 4.241 4.350 0.000 0.000 0.331 14 T C 1.481 176.181 174.700 -0.001 0.000 1.027 14 T CA 0.871 62.969 62.100 -0.003 0.000 1.144 14 T CB 0.452 69.318 68.868 -0.002 0.000 1.089 14 T HN 0.270 nan 8.240 nan 0.000 0.493 15 G N 1.843 110.642 108.800 -0.002 0.000 2.411 15 G HA2 0.484 4.444 3.960 0.000 0.000 0.213 15 G HA3 0.484 4.444 3.960 0.000 0.000 0.213 15 G C 0.414 175.315 174.900 0.001 0.000 1.166 15 G CA 0.361 45.461 45.100 -0.001 0.000 0.802 15 G HN 1.480 nan 8.290 nan 0.000 0.533 16 A N -0.991 121.830 122.820 0.001 0.000 2.517 16 A HA 0.651 4.971 4.320 0.000 0.000 0.297 16 A C 0.486 178.073 177.584 0.005 0.000 1.050 16 A CA -0.580 51.460 52.037 0.005 0.000 0.694 16 A CB 0.912 19.916 19.000 0.005 0.000 1.277 16 A HN 0.096 nan 8.150 nan 0.000 0.400 17 R N 0.272 120.777 120.500 0.008 0.000 2.446 17 R HA -0.087 4.253 4.340 0.000 0.000 0.209 17 R C 0.201 176.505 176.300 0.007 0.000 1.175 17 R CA 1.296 57.399 56.100 0.005 0.000 1.154 17 R CB -0.336 29.972 30.300 0.013 0.000 0.824 17 R HN 0.508 nan 8.270 nan 0.000 0.485 18 K N 0.868 121.273 120.400 0.009 0.000 2.507 18 K HA 0.269 4.589 4.320 0.000 0.000 0.251 18 K C -1.440 175.164 176.600 0.007 0.000 0.943 18 K CA -0.949 55.348 56.287 0.016 0.000 0.794 18 K CB 0.971 33.490 32.500 0.032 0.000 1.188 18 K HN 0.026 nan 8.250 nan 0.000 0.428 19 I N 0.156 120.730 120.570 0.008 0.000 3.095 19 I HA 0.570 4.740 4.170 0.000 0.000 0.310 19 I C -1.210 174.905 176.117 -0.002 0.000 1.196 19 I CA -1.214 60.083 61.300 -0.006 0.000 0.985 19 I CB 1.602 39.597 38.000 -0.009 0.000 1.250 19 I HN 0.628 nan 8.210 nan 0.000 0.446 20 M N 3.380 122.962 119.600 -0.030 0.000 2.227 20 M HA 0.630 5.110 4.480 0.000 0.000 0.335 20 M C -0.699 175.585 176.300 -0.027 0.000 1.053 20 M CA -0.184 55.089 55.300 -0.046 0.000 0.973 20 M CB 1.214 33.735 32.600 -0.132 0.000 1.623 20 M HN 0.993 nan 8.290 nan 0.000 0.434 21 C N 5.470 124.769 119.300 -0.001 0.000 2.351 21 C HA 0.580 5.040 4.460 0.000 0.000 0.359 21 C C 1.342 176.325 174.990 -0.011 0.000 1.193 21 C CA -0.631 58.385 59.018 -0.004 0.000 2.270 21 C CB 0.044 27.788 27.740 0.006 0.000 2.369 21 C HN 1.025 nan 8.230 nan 0.000 0.553 22 I N 1.890 122.451 120.570 -0.015 0.000 2.883 22 I HA 0.222 4.392 4.170 0.000 0.000 0.230 22 I C 0.810 176.916 176.117 -0.018 0.000 1.052 22 I CA 0.458 61.746 61.300 -0.020 0.000 1.434 22 I CB -0.503 37.485 38.000 -0.020 0.000 1.269 22 I HN 0.689 nan 8.210 nan 0.000 0.436 23 R N 0.362 120.851 120.500 -0.018 0.000 3.145 23 R HA 0.511 4.851 4.340 0.000 0.000 0.253 23 R C -0.779 175.514 176.300 -0.012 0.000 1.289 23 R CA -0.779 55.306 56.100 -0.025 0.000 1.030 23 R CB -0.224 30.054 30.300 -0.036 0.000 1.387 23 R HN 0.073 nan 8.270 nan 0.000 0.466 24 V N 0.719 120.627 119.914 -0.011 0.000 2.583 24 V HA 0.287 4.407 4.120 0.000 0.000 0.287 24 V C 0.834 176.938 176.094 0.018 0.000 1.051 24 V CA -0.360 61.949 62.300 0.015 0.000 1.010 24 V CB 1.028 32.878 31.823 0.045 0.000 0.988 24 V HN 0.735 nan 8.190 nan 0.000 0.478 25 L N 4.116 125.352 121.223 0.023 0.000 2.492 25 L HA 0.111 4.451 4.340 0.000 0.000 0.223 25 L C 2.014 178.899 176.870 0.026 0.000 1.132 25 L CA 0.776 55.629 54.840 0.021 0.000 0.850 25 L CB -0.429 41.642 42.059 0.020 0.000 0.966 25 L HN 0.997 nan 8.230 nan 0.000 0.454 26 K N 0.297 120.718 120.400 0.035 0.000 3.017 26 K HA 0.028 4.348 4.320 0.000 0.000 0.359 26 K C 0.685 177.304 176.600 0.033 0.000 1.033 26 K CA 0.230 56.539 56.287 0.038 0.000 1.190 26 K CB -0.930 31.600 32.500 0.051 0.000 1.083 26 K HN 0.064 nan 8.250 nan 0.000 0.470 27 G N 0.909 109.731 108.800 0.037 0.000 2.588 27 G HA2 0.118 4.078 3.960 0.000 0.000 0.297 27 G HA3 0.118 4.078 3.960 0.000 0.000 0.297 27 G C -0.436 174.484 174.900 0.033 0.000 0.874 27 G CA -0.451 44.668 45.100 0.032 0.000 1.607 27 G HN 0.542 nan 8.290 nan 0.000 0.486 28 S N 2.046 117.760 115.700 0.024 0.000 3.636 28 S HA -0.218 4.252 4.470 0.000 0.000 0.142 28 S C 0.838 175.452 174.600 0.023 0.000 0.328 28 S CA 0.911 59.123 58.200 0.019 0.000 1.415 28 S CB -0.604 62.605 63.200 0.014 0.000 1.171 28 S HN 0.865 nan 8.310 nan 0.000 0.260 29 N N -1.255 117.461 118.700 0.028 0.000 3.794 29 N HA 0.038 4.778 4.740 0.000 0.000 0.114 29 N C 0.684 176.223 175.510 0.047 0.000 0.871 29 N CA 0.530 53.600 53.050 0.033 0.000 3.145 29 N CB -0.696 37.819 38.487 0.046 0.000 1.279 29 N HN 0.497 nan 8.380 nan 0.000 0.805 30 A N 1.648 124.477 122.820 0.015 0.000 3.014 30 A HA -0.196 4.124 4.320 0.000 0.000 0.215 30 A C 1.236 178.754 177.584 -0.110 0.000 0.835 30 A CA 2.546 54.577 52.037 -0.009 0.000 1.139 30 A CB -0.452 18.518 19.000 -0.049 0.000 0.674 30 A HN 0.594 nan 8.150 nan 0.000 0.498 31 K N -4.321 115.871 120.400 -0.347 0.000 3.547 31 K HA -0.215 4.105 4.320 0.000 0.000 0.309 31 K C -1.265 174.303 176.600 -1.720 0.000 1.324 31 K CA 1.642 57.381 56.287 -0.914 0.000 0.988 31 K CB -1.441 30.501 32.500 -0.929 0.000 1.261 31 K HN 0.684 nan 8.250 nan 0.000 0.444 32 Y N -0.681 119.620 120.300 0.002 0.000 2.489 32 Y HA 0.400 4.950 4.550 0.000 0.000 0.339 32 Y C -0.042 175.857 175.900 -0.002 0.000 1.135 32 Y CA -0.564 57.535 58.100 -0.001 0.000 1.321 32 Y CB 0.895 39.353 38.460 -0.003 0.000 1.098 32 Y HN 0.093 nan 8.280 nan 0.000 0.590 33 A N 2.024 124.877 122.820 0.055 0.000 2.639 33 A HA 0.402 4.722 4.320 0.000 0.000 0.295 33 A C 0.383 178.007 177.584 0.066 0.000 1.443 33 A CA 0.235 52.300 52.037 0.047 0.000 1.117 33 A CB -0.672 18.339 19.000 0.018 0.000 1.098 33 A HN 0.493 nan 8.150 nan 0.000 0.552 34 T N 1.295 115.902 114.554 0.087 0.000 2.934 34 T HA 0.458 4.808 4.350 0.000 0.000 0.283 34 T C 0.622 175.337 174.700 0.026 0.000 1.005 34 T CA -0.228 61.912 62.100 0.067 0.000 1.041 34 T CB 1.368 70.282 68.868 0.078 0.000 1.042 34 T HN 1.185 nan 8.240 nan 0.000 0.505 35 V N 0.057 119.978 119.914 0.011 0.000 2.726 35 V HA 0.339 4.459 4.120 0.000 0.000 0.304 35 V C 1.292 177.387 176.094 0.002 0.000 1.115 35 V CA 0.215 62.512 62.300 -0.004 0.000 1.264 35 V CB -1.037 30.785 31.823 -0.002 0.000 0.867 35 V HN 1.405 nan 8.190 nan 0.000 0.498 36 G N 2.286 111.075 108.800 -0.017 0.000 2.225 36 G HA2 -0.212 3.748 3.960 0.000 0.000 0.267 36 G HA3 -0.212 3.748 3.960 0.000 0.000 0.267 36 G C -0.025 174.895 174.900 0.033 0.000 1.024 36 G CA 0.492 45.595 45.100 0.004 0.000 0.784 36 G HN 1.013 nan 8.290 nan 0.000 0.507 37 D N -1.293 119.117 120.400 0.017 0.000 2.588 37 D HA 0.713 5.353 4.640 0.000 0.000 0.268 37 D C 0.543 176.859 176.300 0.026 0.000 1.176 37 D CA 0.354 54.374 54.000 0.034 0.000 1.080 37 D CB 1.808 42.632 40.800 0.040 0.000 1.186 37 D HN 0.649 nan 8.370 nan 0.000 0.619 38 V N -0.575 119.359 119.914 0.032 0.000 2.686 38 V HA 0.674 4.794 4.120 0.000 0.000 0.306 38 V C -0.179 175.927 176.094 0.020 0.000 1.065 38 V CA -0.814 61.501 62.300 0.025 0.000 0.894 38 V CB 1.543 33.389 31.823 0.039 0.000 1.004 38 V HN 0.511 nan 8.190 nan 0.000 0.424 39 I N 2.533 123.109 120.570 0.010 0.000 3.524 39 I HA 0.760 4.930 4.170 0.000 0.000 0.312 39 I C -0.981 175.137 176.117 0.002 0.000 1.203 39 I CA -1.302 60.003 61.300 0.007 0.000 0.974 39 I CB 1.606 39.610 38.000 0.007 0.000 1.352 39 I HN 0.590 nan 8.210 nan 0.000 0.475 40 V N 0.833 120.746 119.914 -0.001 0.000 2.581 40 V HA 0.954 5.074 4.120 0.000 0.000 0.303 40 V C -0.249 175.839 176.094 -0.009 0.000 1.041 40 V CA 0.384 62.681 62.300 -0.005 0.000 0.907 40 V CB 1.057 32.876 31.823 -0.006 0.000 0.994 40 V HN 1.492 nan 8.190 nan 0.000 0.442 41 A N 4.267 127.081 122.820 -0.011 0.000 2.540 41 A HA 0.846 5.166 4.320 0.000 0.000 0.291 41 A C -0.797 176.776 177.584 -0.017 0.000 1.083 41 A CA 0.077 52.105 52.037 -0.015 0.000 0.650 41 A CB 1.438 20.430 19.000 -0.012 0.000 1.292 41 A HN 1.558 nan 8.150 nan 0.000 0.435 42 S N -0.922 114.765 115.700 -0.023 0.000 2.709 42 S HA 0.743 5.213 4.470 0.000 0.000 0.302 42 S C -0.557 174.028 174.600 -0.025 0.000 1.127 42 S CA 0.060 58.246 58.200 -0.023 0.000 0.905 42 S CB 1.443 64.626 63.200 -0.028 0.000 1.151 42 S HN 2.119 nan 8.310 nan 0.000 0.510 43 V N 1.835 121.735 119.914 -0.023 0.000 3.003 43 V HA 0.488 4.608 4.120 0.000 0.000 0.305 43 V C 0.688 176.764 176.094 -0.030 0.000 1.078 43 V CA 0.387 62.675 62.300 -0.021 0.000 1.083 43 V CB 1.484 33.298 31.823 -0.016 0.000 1.039 43 V HN 1.087 nan 8.190 nan 0.000 0.481 44 K N 1.729 122.112 120.400 -0.027 0.000 2.410 44 K HA 0.305 4.625 4.320 0.000 0.000 0.204 44 K C 0.366 176.954 176.600 -0.020 0.000 1.268 44 K CA -0.178 56.088 56.287 -0.036 0.000 0.896 44 K CB 0.301 32.774 32.500 -0.045 0.000 1.401 44 K HN 0.805 nan 8.250 nan 0.000 0.479 45 E N 1.387 121.583 120.200 -0.008 0.000 2.343 45 E HA 0.268 4.618 4.350 0.000 0.000 0.269 45 E C -0.222 176.376 176.600 -0.002 0.000 1.047 45 E CA -0.352 56.047 56.400 -0.001 0.000 0.874 45 E CB 1.413 31.118 29.700 0.008 0.000 1.033 45 E HN 0.337 nan 8.360 nan 0.000 0.409 46 A N 2.926 125.746 122.820 -0.001 0.000 2.411 46 A HA 0.064 4.384 4.320 0.000 0.000 0.310 46 A C 0.377 177.961 177.584 -0.000 0.000 1.226 46 A CA 0.470 52.507 52.037 -0.001 0.000 0.982 46 A CB 0.146 19.147 19.000 0.001 0.000 1.131 46 A HN 0.685 nan 8.150 nan 0.000 0.534 47 I N -0.235 120.335 120.570 0.000 0.000 2.564 47 I HA 0.199 4.369 4.170 0.000 0.000 0.263 47 I C -2.672 173.446 176.117 0.001 0.000 1.298 47 I CA -1.532 59.768 61.300 0.001 0.000 1.157 47 I CB 1.551 39.551 38.000 -0.001 0.000 1.461 47 I HN 0.596 nan 8.210 nan 0.000 0.463 48 P HA 0.121 nan 4.420 nan 0.000 0.266 48 P C 0.404 177.705 177.300 0.002 0.000 1.193 48 P CA 0.096 63.197 63.100 0.002 0.000 0.770 48 P CB 0.521 32.224 31.700 0.003 0.000 0.836 49 R N 1.779 122.280 120.500 0.002 0.000 3.326 49 R HA -0.279 4.061 4.340 0.000 0.000 0.638 49 R C 1.057 177.357 176.300 0.001 0.000 0.241 49 R CA 1.995 58.096 56.100 0.001 0.000 1.950 49 R CB -2.680 27.621 30.300 0.002 0.000 0.768 49 R HN 1.067 nan 8.270 nan 0.000 0.650 50 G N -0.404 108.397 108.800 0.002 0.000 3.188 50 G HA2 0.068 4.028 3.960 0.000 0.000 0.683 50 G HA3 0.068 4.028 3.960 0.000 0.000 0.683 50 G C 0.683 175.584 174.900 0.001 0.000 1.164 50 G CA 1.013 46.114 45.100 0.002 0.000 1.059 50 G HN 1.211 nan 8.290 nan 0.000 0.570 51 A N 2.638 125.459 122.820 0.001 0.000 2.239 51 A HA 0.310 4.630 4.320 0.000 0.000 0.209 51 A C 2.505 180.089 177.584 0.000 0.000 1.171 51 A CA 2.253 54.291 52.037 0.001 0.000 0.768 51 A CB -0.326 18.675 19.000 0.002 0.000 0.790 51 A HN 2.360 nan 8.150 nan 0.000 0.478 52 V N -0.075 119.839 119.914 -0.000 0.000 2.231 52 V HA -0.042 4.078 4.120 0.000 0.000 0.239 52 V C 0.794 176.887 176.094 -0.003 0.000 1.035 52 V CA 2.482 64.781 62.300 -0.002 0.000 0.989 52 V CB -0.722 31.100 31.823 -0.002 0.000 0.636 52 V HN 1.280 nan 8.190 nan 0.000 0.457 53 K N -1.613 118.785 120.400 -0.003 0.000 9.159 53 K HA -0.117 4.202 4.320 0.000 0.000 1.099 53 K C -0.509 176.087 176.600 -0.007 0.000 1.762 53 K CA 0.507 56.791 56.287 -0.005 0.000 0.974 53 K CB -1.633 30.864 32.500 -0.005 0.000 1.833 53 K HN 0.364 nan 8.250 nan 0.000 0.387 54 E N 0.567 120.762 120.200 -0.008 0.000 2.598 54 E HA 0.261 4.611 4.350 0.000 0.000 0.233 54 E C 0.434 177.026 176.600 -0.013 0.000 1.173 54 E CA 0.462 56.855 56.400 -0.011 0.000 1.473 54 E CB 0.789 30.482 29.700 -0.012 0.000 1.398 54 E HN 0.573 nan 8.360 nan 0.000 0.431 55 G N 1.238 110.032 108.800 -0.011 0.000 3.329 55 G HA2 0.355 4.315 3.960 0.000 0.000 0.180 55 G HA3 0.355 4.315 3.960 0.000 0.000 0.180 55 G C -0.657 174.235 174.900 -0.013 0.000 1.640 55 G CA -0.315 44.778 45.100 -0.011 0.000 1.018 55 G HN 0.281 nan 8.290 nan 0.000 0.581 56 D N -1.921 118.472 120.400 -0.011 0.000 2.711 56 D HA 0.423 5.063 4.640 0.000 0.000 0.204 56 D C -0.297 175.998 176.300 -0.008 0.000 1.257 56 D CA -0.598 53.395 54.000 -0.012 0.000 0.808 56 D CB 1.465 42.258 40.800 -0.013 0.000 1.780 56 D HN 0.660 nan 8.370 nan 0.000 0.537 57 V N -0.844 119.065 119.914 -0.008 0.000 3.426 57 V HA 0.953 5.073 4.120 0.000 0.000 0.305 57 V C -0.438 175.653 176.094 -0.005 0.000 1.350 57 V CA -0.372 61.925 62.300 -0.005 0.000 1.013 57 V CB 1.015 32.835 31.823 -0.004 0.000 1.191 57 V HN 0.942 nan 8.190 nan 0.000 0.479 58 V N -1.990 117.922 119.914 -0.003 0.000 3.182 58 V HA 0.994 5.114 4.120 0.000 0.000 0.308 58 V C -0.717 175.376 176.094 -0.002 0.000 1.240 58 V CA -0.181 62.118 62.300 -0.001 0.000 1.063 58 V CB 1.551 33.377 31.823 0.004 0.000 1.076 58 V HN 1.581 nan 8.190 nan 0.000 0.446 59 K N 0.611 121.010 120.400 -0.002 0.000 3.558 59 K HA 0.760 5.080 4.320 0.000 0.000 0.437 59 K C -1.433 175.160 176.600 -0.012 0.000 0.918 59 K CA 0.100 56.383 56.287 -0.007 0.000 0.758 59 K CB 0.907 33.394 32.500 -0.022 0.000 1.442 59 K HN 2.194 nan 8.250 nan 0.000 0.542 60 A N 0.877 123.673 122.820 -0.040 0.000 2.371 60 A HA 0.592 4.912 4.320 0.000 0.000 0.311 60 A C -0.670 176.841 177.584 -0.122 0.000 1.068 60 A CA -0.665 51.334 52.037 -0.063 0.000 0.744 60 A CB 1.502 20.469 19.000 -0.055 0.000 1.239 60 A HN 0.441 nan 8.150 nan 0.000 0.435 61 V N 2.963 122.818 119.914 -0.098 0.000 2.479 61 V HA 0.134 4.254 4.120 0.000 0.000 0.284 61 V C 0.087 176.087 176.094 -0.157 0.000 0.981 61 V CA 0.536 62.773 62.300 -0.104 0.000 1.139 61 V CB -0.455 31.338 31.823 -0.050 0.000 0.947 61 V HN 0.544 nan 8.190 nan 0.000 0.468 62 V N 5.682 125.476 119.914 -0.200 0.000 2.604 62 V HA 0.824 4.944 4.120 0.000 0.000 0.305 62 V C 0.322 176.284 176.094 -0.220 0.000 1.043 62 V CA -0.070 62.066 62.300 -0.273 0.000 0.888 62 V CB 1.359 32.892 31.823 -0.484 0.000 0.995 62 V HN 1.179 nan 8.190 nan 0.000 0.429 63 V N 2.201 122.044 119.914 -0.118 0.000 0.691 63 V HA -0.281 3.839 4.120 0.000 0.000 0.092 63 V C 0.460 176.545 176.094 -0.014 0.000 0.767 63 V CA 2.392 64.695 62.300 0.003 0.000 3.097 63 V CB -1.318 30.529 31.823 0.040 0.000 0.181 63 V HN 1.907 nan 8.190 nan 0.000 0.061 64 R N -2.841 117.656 120.500 -0.006 0.000 2.014 64 R HA 0.192 4.532 4.340 0.000 0.000 0.028 64 R C 0.453 176.726 176.300 -0.046 0.000 0.822 64 R CA 0.812 56.897 56.100 -0.024 0.000 3.470 64 R CB -1.040 29.248 30.300 -0.021 0.000 0.756 64 R HN 2.677 nan 8.270 nan 0.000 0.574 65 T N 0.940 115.453 114.554 -0.069 0.000 3.386 65 T HA 0.067 4.417 4.350 0.000 0.000 0.422 65 T C -0.439 174.184 174.700 -0.128 0.000 0.767 65 T CA 1.142 63.157 62.100 -0.141 0.000 2.225 65 T CB -0.986 67.778 68.868 -0.173 0.000 1.714 65 T HN 0.724 nan 8.240 nan 0.000 0.727 66 K N 1.240 121.575 120.400 -0.108 0.000 2.299 66 K HA 0.111 4.431 4.320 0.000 0.000 0.148 66 K C -1.051 175.515 176.600 -0.057 0.000 1.759 66 K CA -0.092 56.145 56.287 -0.082 0.000 0.545 66 K CB -0.315 32.148 32.500 -0.061 0.000 1.715 66 K HN 0.553 nan 8.250 nan 0.000 0.364 67 K N -0.080 120.285 120.400 -0.059 0.000 5.381 67 K HA -0.139 4.181 4.320 0.000 0.000 0.853 67 K C -0.970 175.614 176.600 -0.027 0.000 1.661 67 K CA 1.240 57.503 56.287 -0.040 0.000 1.556 67 K CB -1.454 31.025 32.500 -0.035 0.000 2.466 67 K HN 0.639 nan 8.250 nan 0.000 0.269 68 E N 1.343 121.532 120.200 -0.019 0.000 1.993 68 E HA 0.395 4.745 4.350 0.000 0.000 0.271 68 E C -0.323 176.275 176.600 -0.004 0.000 1.008 68 E CA -0.932 55.465 56.400 -0.005 0.000 0.814 68 E CB 0.893 30.598 29.700 0.009 0.000 1.098 68 E HN 0.175 nan 8.360 nan 0.000 0.407 69 V N 4.901 124.810 119.914 -0.007 0.000 2.318 69 V HA 0.217 4.337 4.120 0.000 0.000 0.271 69 V C 0.160 176.254 176.094 -0.001 0.000 1.030 69 V CA -0.629 61.667 62.300 -0.006 0.000 0.844 69 V CB 0.480 32.295 31.823 -0.013 0.000 1.015 69 V HN 0.609 nan 8.190 nan 0.000 0.460 70 K N 3.305 123.707 120.400 0.004 0.000 2.132 70 K HA 0.516 4.836 4.320 0.000 0.000 0.241 70 K C 1.080 177.684 176.600 0.006 0.000 1.000 70 K CA -0.859 55.433 56.287 0.009 0.000 0.911 70 K CB 1.509 34.018 32.500 0.015 0.000 1.093 70 K HN 0.388 nan 8.250 nan 0.000 0.460 71 R N 0.901 121.406 120.500 0.008 0.000 2.113 71 R HA -0.147 4.193 4.340 0.000 0.000 0.244 71 R C -0.776 175.526 176.300 0.005 0.000 1.142 71 R CA 1.736 57.840 56.100 0.005 0.000 0.953 71 R CB -1.047 29.257 30.300 0.007 0.000 0.860 71 R HN 0.536 nan 8.270 nan 0.000 0.438 72 P HA 0.031 nan 4.420 nan 0.000 0.253 72 P C -1.151 176.152 177.300 0.005 0.000 1.281 72 P CA 0.533 63.636 63.100 0.006 0.000 0.792 72 P CB 0.051 31.756 31.700 0.009 0.000 1.193 73 D N -1.297 119.106 120.400 0.004 0.000 2.746 73 D HA -0.119 4.521 4.640 0.000 0.000 0.236 73 D C 0.583 176.886 176.300 0.004 0.000 1.129 73 D CA 1.058 55.060 54.000 0.002 0.000 0.691 73 D CB -1.899 38.902 40.800 0.001 0.000 1.077 73 D HN 0.371 nan 8.370 nan 0.000 0.432 74 G N -0.050 108.754 108.800 0.007 0.000 2.400 74 G HA2 0.584 4.544 3.960 0.000 0.000 0.301 74 G HA3 0.584 4.544 3.960 0.000 0.000 0.301 74 G C 0.039 174.944 174.900 0.008 0.000 1.154 74 G CA -0.041 45.065 45.100 0.009 0.000 0.852 74 G HN 0.301 nan 8.290 nan 0.000 0.511 75 S N -0.615 115.089 115.700 0.008 0.000 2.547 75 S HA 0.892 5.362 4.470 0.000 0.000 0.281 75 S C -0.425 174.179 174.600 0.007 0.000 1.118 75 S CA -0.229 57.974 58.200 0.005 0.000 0.947 75 S CB 2.008 65.209 63.200 0.001 0.000 1.053 75 S HN 1.965 nan 8.310 nan 0.000 0.482 76 A N 1.839 124.663 122.820 0.005 0.000 2.564 76 A HA 0.896 5.216 4.320 0.000 0.000 0.291 76 A C -1.625 175.956 177.584 -0.004 0.000 1.102 76 A CA -0.790 51.252 52.037 0.008 0.000 0.660 76 A CB 1.138 20.150 19.000 0.020 0.000 1.283 76 A HN 1.797 nan 8.150 nan 0.000 0.430 77 I N 0.401 120.969 120.570 -0.004 0.000 2.715 77 I HA 0.570 4.740 4.170 0.000 0.000 0.288 77 I C -1.458 174.654 176.117 -0.009 0.000 1.371 77 I CA -0.683 60.592 61.300 -0.042 0.000 1.056 77 I CB 1.542 39.469 38.000 -0.121 0.000 1.339 77 I HN 0.901 nan 8.210 nan 0.000 0.425 78 R N 5.511 126.024 120.500 0.021 0.000 2.514 78 R HA 0.390 4.730 4.340 0.000 0.000 0.301 78 R C -1.691 174.670 176.300 0.102 0.000 0.962 78 R CA -0.672 55.498 56.100 0.116 0.000 0.882 78 R CB 0.858 31.261 30.300 0.170 0.000 1.143 78 R HN 0.545 nan 8.270 nan 0.000 0.452 79 F N 1.979 121.951 119.950 0.036 0.000 2.659 79 F HA 0.209 4.736 4.527 -0.000 0.000 0.360 79 F C -0.061 175.763 175.800 0.041 0.000 1.218 79 F CA 0.288 58.304 58.000 0.027 0.000 1.317 79 F CB -0.137 38.872 39.000 0.015 0.000 1.697 79 F HN 0.588 nan 8.300 nan 0.000 0.637 80 D N -0.092 120.406 120.400 0.163 0.000 2.706 80 D HA 0.249 4.889 4.640 0.000 0.000 0.225 80 D C -1.830 174.514 176.300 0.073 0.000 1.241 80 D CA -0.619 53.464 54.000 0.138 0.000 0.784 80 D CB 1.633 42.561 40.800 0.213 0.000 1.521 80 D HN -0.102 nan 8.370 nan 0.000 0.461 81 D N 2.429 122.851 120.400 0.037 0.000 2.542 81 D HA 0.429 5.069 4.640 0.000 0.000 0.252 81 D C -0.851 175.427 176.300 -0.036 0.000 1.222 81 D CA -0.416 53.579 54.000 -0.009 0.000 0.895 81 D CB 1.111 41.904 40.800 -0.011 0.000 1.207 81 D HN 0.453 nan 8.370 nan 0.000 0.558 82 N N 0.231 118.873 118.700 -0.097 0.000 2.935 82 N HA 0.693 5.433 4.740 0.000 0.000 0.248 82 N C -1.459 173.924 175.510 -0.211 0.000 1.276 82 N CA -0.801 52.166 53.050 -0.138 0.000 0.906 82 N CB 1.433 39.831 38.487 -0.149 0.000 1.564 82 N HN 0.297 nan 8.380 nan 0.000 0.500 83 A N -0.298 122.418 122.820 -0.174 0.000 2.524 83 A HA 0.966 5.286 4.320 0.000 0.000 0.289 83 A C -1.422 176.064 177.584 -0.164 0.000 1.248 83 A CA -0.358 51.564 52.037 -0.192 0.000 0.712 83 A CB 1.092 20.012 19.000 -0.133 0.000 1.312 83 A HN 1.083 nan 8.150 nan 0.000 0.441 84 A N -0.242 122.485 122.820 -0.154 0.000 2.317 84 A HA 0.635 4.955 4.320 0.000 0.000 0.327 84 A C -0.313 177.229 177.584 -0.070 0.000 1.178 84 A CA -0.430 51.540 52.037 -0.111 0.000 0.817 84 A CB 0.684 19.611 19.000 -0.122 0.000 1.189 84 A HN 1.219 nan 8.150 nan 0.000 0.489 85 V N 3.313 123.200 119.914 -0.045 0.000 2.715 85 V HA 0.167 4.287 4.120 0.000 0.000 0.299 85 V C 0.274 176.360 176.094 -0.013 0.000 1.054 85 V CA 0.553 62.838 62.300 -0.026 0.000 1.077 85 V CB 0.857 32.669 31.823 -0.018 0.000 0.972 85 V HN 0.706 nan 8.190 nan 0.000 0.484 86 I N 4.701 125.268 120.570 -0.005 0.000 2.750 86 I HA 0.492 4.662 4.170 0.000 0.000 0.308 86 I C -0.413 175.708 176.117 0.007 0.000 1.016 86 I CA -0.635 60.669 61.300 0.006 0.000 1.098 86 I CB 2.096 40.104 38.000 0.014 0.000 1.279 86 I HN 0.397 nan 8.210 nan 0.000 0.454 87 I N 5.140 125.717 120.570 0.012 0.000 2.378 87 I HA 0.246 4.416 4.170 0.000 0.000 0.291 87 I C 0.416 176.541 176.117 0.013 0.000 0.992 87 I CA -0.373 60.933 61.300 0.010 0.000 1.154 87 I CB 1.146 39.152 38.000 0.010 0.000 1.315 87 I HN 0.738 nan 8.210 nan 0.000 0.448 88 N N 5.903 124.609 118.700 0.010 0.000 1.012 88 N HA -0.402 4.338 4.740 0.000 0.000 0.141 88 N C 1.149 176.668 175.510 0.015 0.000 0.475 88 N CA 2.282 55.338 53.050 0.011 0.000 0.883 88 N CB -1.030 37.463 38.487 0.009 0.000 1.501 88 N HN 0.786 nan 8.380 nan 0.000 0.552 89 N N 1.972 120.681 118.700 0.015 0.000 2.357 89 N HA -0.365 4.375 4.740 0.000 0.000 0.198 89 N C 1.355 176.880 175.510 0.025 0.000 0.901 89 N CA 2.736 55.796 53.050 0.017 0.000 0.951 89 N CB -0.289 38.207 38.487 0.015 0.000 1.060 89 N HN 0.820 nan 8.380 nan 0.000 0.717 90 Q N -1.863 117.955 119.800 0.030 0.000 7.948 90 Q HA -0.008 4.332 4.340 0.000 0.000 0.369 90 Q C -0.886 175.142 176.000 0.046 0.000 0.947 90 Q CA 0.247 56.077 55.803 0.045 0.000 0.540 90 Q CB -0.949 27.828 28.738 0.065 0.000 0.156 90 Q HN 0.244 nan 8.270 nan 0.000 0.899 91 L N 5.147 126.395 121.223 0.042 0.000 3.163 91 L HA -0.176 4.164 4.340 0.000 0.000 0.327 91 L C 0.767 177.658 176.870 0.035 0.000 1.030 91 L CA 1.188 56.052 54.840 0.040 0.000 0.897 91 L CB -0.610 41.466 42.059 0.028 0.000 1.389 91 L HN 0.344 nan 8.230 nan 0.000 0.530 92 E N 5.873 126.099 120.200 0.044 0.000 2.556 92 E HA -0.123 4.227 4.350 0.000 0.000 0.273 92 E C -1.926 174.684 176.600 0.017 0.000 1.175 92 E CA -0.789 55.629 56.400 0.029 0.000 1.066 92 E CB -0.152 29.570 29.700 0.036 0.000 1.036 92 E HN 0.402 nan 8.360 nan 0.000 0.471 93 P HA -0.047 nan 4.420 nan 0.000 0.206 93 P C 0.699 178.004 177.300 0.008 0.000 1.198 93 P CA 0.666 63.769 63.100 0.005 0.000 0.902 93 P CB 0.011 31.710 31.700 -0.001 0.000 0.740 94 R N -0.276 120.227 120.500 0.006 0.000 2.840 94 R HA 0.254 4.594 4.340 0.000 0.000 0.282 94 R C 1.723 178.030 176.300 0.013 0.000 1.133 94 R CA 0.808 56.913 56.100 0.008 0.000 1.208 94 R CB -0.555 29.749 30.300 0.007 0.000 1.160 94 R HN 0.075 nan 8.270 nan 0.000 0.576 95 G N -0.482 108.326 108.800 0.013 0.000 2.408 95 G HA2 -0.030 3.930 3.960 0.000 0.000 0.215 95 G HA3 -0.030 3.930 3.960 0.000 0.000 0.215 95 G C 0.124 175.036 174.900 0.019 0.000 1.156 95 G CA 1.133 46.242 45.100 0.016 0.000 0.793 95 G HN 0.622 nan 8.290 nan 0.000 0.535 96 T N -1.173 113.392 114.554 0.019 0.000 2.538 96 T HA 0.619 4.969 4.350 0.000 0.000 0.216 96 T C -1.056 173.659 174.700 0.025 0.000 0.763 96 T CA -0.043 62.072 62.100 0.024 0.000 1.313 96 T CB 1.496 70.379 68.868 0.025 0.000 1.592 96 T HN 0.719 nan 8.240 nan 0.000 0.466 97 R N -0.276 120.243 120.500 0.032 0.000 4.969 97 R HA 0.241 4.581 4.340 0.000 0.000 0.252 97 R C -1.406 174.933 176.300 0.065 0.000 0.937 97 R CA -0.496 55.627 56.100 0.038 0.000 1.204 97 R CB -0.836 29.480 30.300 0.025 0.000 1.269 97 R HN 0.651 nan 8.270 nan 0.000 0.655 98 V N 1.072 121.033 119.914 0.079 0.000 2.223 98 V HA 0.821 4.941 4.120 0.000 0.000 0.249 98 V C -0.295 175.939 176.094 0.233 0.000 1.233 98 V CA 0.540 62.906 62.300 0.110 0.000 1.131 98 V CB -1.062 30.809 31.823 0.080 0.000 1.298 98 V HN 0.769 nan 8.190 nan 0.000 0.498 99 F N 2.236 122.184 119.950 -0.003 0.000 3.394 99 F HA 0.706 5.233 4.527 -0.000 0.000 0.329 99 F C 0.230 176.027 175.800 -0.004 0.000 1.063 99 F CA -0.072 57.925 58.000 -0.005 0.000 0.832 99 F CB 0.704 39.696 39.000 -0.012 0.000 1.530 99 F HN 0.712 nan 8.300 nan 0.000 0.459 100 G N 0.971 109.726 108.800 -0.075 0.000 2.975 100 G HA2 0.639 4.599 3.960 0.000 0.000 0.291 100 G HA3 0.639 4.599 3.960 0.000 0.000 0.291 100 G C -3.049 171.917 174.900 0.111 0.000 1.334 100 G CA -1.503 43.600 45.100 0.004 0.000 0.843 100 G HN 0.430 nan 8.290 nan 0.000 0.548 101 P HA 0.185 nan 4.420 nan 0.000 0.280 101 P C -0.347 177.005 177.300 0.087 0.000 1.526 101 P CA 0.433 63.573 63.100 0.068 0.000 1.189 101 P CB 0.219 31.937 31.700 0.031 0.000 0.997 102 V N -3.102 116.856 119.914 0.073 0.000 3.081 102 V HA -0.072 4.048 4.120 0.000 0.000 0.445 102 V C 1.283 177.426 176.094 0.083 0.000 0.682 102 V CA 0.338 62.681 62.300 0.071 0.000 1.978 102 V CB -1.811 30.053 31.823 0.067 0.000 2.459 102 V HN 0.960 nan 8.190 nan 0.000 0.491 103 A N 5.859 128.723 122.820 0.073 0.000 2.262 103 A HA -0.396 3.924 4.320 0.000 0.000 0.280 103 A C 1.977 179.621 177.584 0.100 0.000 3.215 103 A CA 3.671 55.754 52.037 0.077 0.000 1.023 103 A CB -0.909 18.123 19.000 0.054 0.000 0.585 103 A HN 1.230 nan 8.150 nan 0.000 0.462 104 R N -0.468 120.080 120.500 0.080 0.000 2.311 104 R HA -0.328 4.012 4.340 0.000 0.000 0.255 104 R C 1.952 178.332 176.300 0.134 0.000 1.101 104 R CA 2.347 58.497 56.100 0.083 0.000 0.948 104 R CB -1.059 29.273 30.300 0.054 0.000 0.943 104 R HN 0.897 nan 8.270 nan 0.000 0.448 105 E N 0.913 121.182 120.200 0.115 0.000 1.969 105 E HA -0.212 4.138 4.350 0.000 0.000 0.204 105 E C 2.106 179.085 176.600 0.632 0.000 0.982 105 E CA 1.376 57.842 56.400 0.109 0.000 0.871 105 E CB -0.512 29.158 29.700 -0.050 0.000 0.815 105 E HN 0.323 nan 8.360 nan 0.000 0.527 106 L N 0.599 122.159 121.223 0.562 0.000 2.151 106 L HA -0.314 4.026 4.340 0.000 0.000 0.219 106 L C 2.218 179.185 176.870 0.161 0.000 1.083 106 L CA 2.101 57.202 54.840 0.435 0.000 0.782 106 L CB -0.813 41.367 42.059 0.202 0.000 0.891 106 L HN 0.050 nan 8.230 nan 0.000 0.439 107 R N -0.118 120.493 120.500 0.185 0.000 2.080 107 R HA -0.224 4.116 4.340 0.000 0.000 0.236 107 R C 2.388 178.731 176.300 0.072 0.000 1.137 107 R CA 1.677 57.832 56.100 0.091 0.000 0.943 107 R CB -0.563 29.790 30.300 0.090 0.000 0.846 107 R HN 0.554 nan 8.270 nan 0.000 0.431 108 E N 0.570 120.897 120.200 0.212 0.000 2.171 108 E HA -0.232 4.118 4.350 0.000 0.000 0.197 108 E C 0.327 176.862 176.600 -0.109 0.000 0.997 108 E CA 1.875 58.386 56.400 0.185 0.000 0.810 108 E CB 0.141 30.121 29.700 0.467 0.000 0.738 108 E HN 0.257 nan 8.360 nan 0.000 0.467 109 K N -3.061 117.048 120.400 -0.485 0.000 9.948 109 K HA -0.188 4.132 4.320 0.000 0.000 0.445 109 K C 0.814 176.511 176.600 -1.505 0.000 0.795 109 K CA 1.124 56.875 56.287 -0.894 0.000 1.625 109 K CB -2.110 30.175 32.500 -0.358 0.000 0.736 109 K HN 0.274 nan 8.250 nan 0.000 1.086 110 G N 1.901 110.289 108.800 -0.687 0.000 2.681 110 G HA2 0.148 4.108 3.960 0.000 0.000 0.303 110 G HA3 0.148 4.108 3.960 0.000 0.000 0.303 110 G C 0.140 174.839 174.900 -0.335 0.000 0.528 110 G CA 1.317 46.181 45.100 -0.394 0.000 1.476 110 G HN 0.851 nan 8.290 nan 0.000 0.288 111 F N -2.117 117.836 119.950 0.005 0.000 1.737 111 F HA 0.026 4.553 4.527 0.000 0.000 0.221 111 F C 1.006 176.812 175.800 0.009 0.000 0.933 111 F CA -0.519 57.484 58.000 0.005 0.000 2.378 111 F CB -1.709 37.292 39.000 0.002 0.000 3.341 111 F HN 0.293 nan 8.300 nan 0.000 0.294 112 M N 0.749 120.355 119.600 0.011 0.000 2.116 112 M HA -0.309 4.171 4.480 0.000 0.000 0.255 112 M C 2.442 178.835 176.300 0.154 0.000 1.075 112 M CA 2.654 57.997 55.300 0.071 0.000 1.087 112 M CB -0.104 32.490 32.600 -0.011 0.000 1.340 112 M HN 0.357 nan 8.290 nan 0.000 0.402 113 K N 0.738 121.211 120.400 0.123 0.000 2.059 113 K HA -0.173 4.147 4.320 0.000 0.000 0.212 113 K C 1.495 178.169 176.600 0.124 0.000 1.050 113 K CA 1.961 58.310 56.287 0.103 0.000 0.927 113 K CB -0.779 31.768 32.500 0.079 0.000 0.714 113 K HN 0.491 nan 8.250 nan 0.000 0.447 114 I N -0.095 120.577 120.570 0.170 0.000 2.151 114 I HA -0.346 3.824 4.170 0.000 0.000 0.243 114 I C 1.900 178.090 176.117 0.123 0.000 1.080 114 I CA 1.330 62.691 61.300 0.102 0.000 1.339 114 I CB -0.244 37.756 38.000 -0.000 0.000 1.039 114 I HN 0.008 nan 8.210 nan 0.000 0.409 115 V N 0.840 120.892 119.914 0.231 0.000 2.220 115 V HA -0.419 3.701 4.120 0.000 0.000 0.250 115 V C 2.611 178.777 176.094 0.119 0.000 1.053 115 V CA 2.659 65.081 62.300 0.202 0.000 1.019 115 V CB -1.229 30.729 31.823 0.226 0.000 0.646 115 V HN 0.652 nan 8.190 nan 0.000 0.455 116 S N -0.067 115.691 115.700 0.095 0.000 2.402 116 S HA -0.176 4.294 4.470 0.000 0.000 0.229 116 S C 2.015 176.652 174.600 0.061 0.000 1.021 116 S CA 1.851 60.091 58.200 0.067 0.000 0.974 116 S CB -0.605 62.626 63.200 0.052 0.000 0.800 116 S HN 0.505 nan 8.310 nan 0.000 0.484 117 L N 1.552 122.814 121.223 0.066 0.000 1.970 117 L HA 0.093 4.433 4.340 0.000 0.000 0.212 117 L C 1.421 178.327 176.870 0.059 0.000 1.071 117 L CA 1.569 56.443 54.840 0.056 0.000 0.751 117 L CB -0.726 41.365 42.059 0.053 0.000 0.889 117 L HN 0.449 nan 8.230 nan 0.000 0.432 118 A N -0.283 122.582 122.820 0.075 0.000 2.650 118 A HA 0.406 4.726 4.320 0.000 0.000 0.320 118 A C -2.222 175.409 177.584 0.079 0.000 1.466 118 A CA -1.224 50.868 52.037 0.093 0.000 1.099 118 A CB -0.132 18.960 19.000 0.153 0.000 1.136 118 A HN 0.302 nan 8.150 nan 0.000 0.532 119 P HA 0.118 nan 4.420 nan 0.000 0.189 119 P C 0.045 177.348 177.300 0.005 0.000 1.123 119 P CA -0.093 63.026 63.100 0.032 0.000 0.859 119 P CB -0.080 31.637 31.700 0.028 0.000 0.717 120 E N 0.247 120.447 120.200 -0.000 0.000 2.485 120 E HA 0.039 4.389 4.350 0.000 0.000 0.266 120 E C -0.210 176.366 176.600 -0.040 0.000 1.090 120 E CA -0.190 56.200 56.400 -0.017 0.000 0.987 120 E CB -0.083 29.613 29.700 -0.007 0.000 0.974 120 E HN -0.107 nan 8.360 nan 0.000 0.455 121 V N 3.721 123.608 119.914 -0.045 0.000 3.014 121 V HA -0.185 3.935 4.120 0.000 0.000 0.287 121 V C 0.573 176.626 176.094 -0.068 0.000 1.114 121 V CA 1.149 63.412 62.300 -0.061 0.000 1.259 121 V CB -1.828 29.970 31.823 -0.042 0.000 0.794 121 V HN 0.672 nan 8.190 nan 0.000 0.438 122 L N 0.000 121.152 121.223 -0.118 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 122 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502