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 2j03_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK 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 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.417 55.300 0.196 0.000 0.988 1 M CB 0.000 32.860 32.600 0.434 0.000 1.302 2 I N 3.008 123.625 120.570 0.078 0.000 2.325 2 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 2 I C 0.023 176.132 176.117 -0.012 0.000 1.019 2 I CA 0.422 61.738 61.300 0.026 0.000 1.302 2 I CB 1.402 39.421 38.000 0.032 0.000 1.401 2 I HN 0.863 nan 8.210 nan 0.000 0.485 3 Q N 9.216 128.973 119.800 -0.072 0.000 2.387 3 Q HA 0.508 4.848 4.340 -0.000 0.000 0.273 3 Q C -2.603 173.363 176.000 -0.056 0.000 1.089 3 Q CA -1.959 53.774 55.803 -0.117 0.000 0.824 3 Q CB 2.858 31.437 28.738 -0.264 0.000 1.367 3 Q HN 0.294 nan 8.270 nan 0.000 0.443 4 P HA -0.065 nan 4.420 nan 0.000 0.257 4 P C -0.546 176.750 177.300 -0.007 0.000 1.189 4 P CA 0.851 63.942 63.100 -0.015 0.000 0.780 4 P CB 1.046 32.739 31.700 -0.012 0.000 0.772 5 Q N 0.273 120.087 119.800 0.023 0.000 3.737 5 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 5 Q C -0.434 175.628 176.000 0.103 0.000 0.654 5 Q CA 0.801 56.637 55.803 0.055 0.000 1.211 5 Q CB -1.819 26.928 28.738 0.016 0.000 0.687 5 Q HN 0.468 nan 8.270 nan 0.000 1.166 6 T N 1.057 115.658 114.554 0.078 0.000 2.913 6 T HA 0.415 4.765 4.350 -0.000 0.000 0.297 6 T C -0.485 174.346 174.700 0.218 0.000 1.029 6 T CA 0.081 62.246 62.100 0.107 0.000 1.104 6 T CB 0.390 69.285 68.868 0.045 0.000 0.964 6 T HN 0.101 nan 8.240 nan 0.000 0.532 7 Y N 2.423 122.709 120.300 -0.024 0.000 2.335 7 Y HA 0.401 4.951 4.550 -0.000 0.000 0.339 7 Y C -0.257 175.630 175.900 -0.022 0.000 0.987 7 Y CA -1.434 56.653 58.100 -0.023 0.000 1.140 7 Y CB 0.718 39.166 38.460 -0.021 0.000 1.173 7 Y HN 0.288 nan 8.280 nan 0.000 0.486 8 L N 3.656 124.878 121.223 -0.002 0.000 2.317 8 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 8 L C 0.071 176.911 176.870 -0.051 0.000 1.024 8 L CA -1.078 53.749 54.840 -0.021 0.000 0.810 8 L CB 1.544 43.573 42.059 -0.049 0.000 1.240 8 L HN 0.572 nan 8.230 nan 0.000 0.427 9 E N 1.993 122.176 120.200 -0.029 0.000 2.354 9 E HA 0.318 4.668 4.350 -0.000 0.000 0.269 9 E C -0.640 175.924 176.600 -0.061 0.000 1.036 9 E CA -0.421 55.954 56.400 -0.042 0.000 0.876 9 E CB 1.371 31.053 29.700 -0.030 0.000 1.009 9 E HN 0.364 nan 8.360 nan 0.000 0.416 10 V N 1.769 121.641 119.914 -0.069 0.000 2.407 10 V HA 0.772 4.892 4.120 -0.000 0.000 0.278 10 V C -0.049 176.024 176.094 -0.036 0.000 1.037 10 V CA -0.442 61.823 62.300 -0.058 0.000 0.900 10 V CB 1.039 32.826 31.823 -0.060 0.000 0.983 10 V HN 0.740 nan 8.190 nan 0.000 0.459 11 A N 4.814 127.636 122.820 0.004 0.000 2.412 11 A HA 0.813 5.133 4.320 -0.000 0.000 0.334 11 A C -0.109 177.606 177.584 0.219 0.000 1.419 11 A CA 0.242 52.342 52.037 0.106 0.000 0.930 11 A CB -0.572 18.465 19.000 0.061 0.000 1.149 11 A HN 1.509 nan 8.150 nan 0.000 0.515 12 D N 0.378 121.024 120.400 0.411 0.000 3.180 12 D HA -0.073 4.567 4.640 -0.000 0.000 0.337 12 D C -0.593 175.956 176.300 0.415 0.000 1.444 12 D CA 0.100 54.349 54.000 0.417 0.000 0.767 12 D CB -0.565 40.312 40.800 0.129 0.000 1.344 12 D HN 0.280 nan 8.370 nan 0.000 0.469 13 N N -1.968 116.886 118.700 0.257 0.000 2.282 13 N HA 0.222 4.962 4.740 -0.000 0.000 0.240 13 N C 0.462 176.012 175.510 0.067 0.000 1.182 13 N CA -0.071 53.080 53.050 0.168 0.000 0.874 13 N CB 0.663 39.252 38.487 0.170 0.000 1.126 13 N HN 0.337 nan 8.380 nan 0.000 0.516 14 T N -0.762 113.819 114.554 0.044 0.000 2.802 14 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 14 T C 1.527 176.227 174.700 0.001 0.000 1.062 14 T CA 2.009 64.116 62.100 0.011 0.000 1.133 14 T CB -0.348 68.516 68.868 -0.007 0.000 0.852 14 T HN 0.727 nan 8.240 nan 0.000 0.485 15 G N 0.548 109.348 108.800 -0.001 0.000 2.905 15 G HA2 0.028 3.988 3.960 -0.000 0.000 0.199 15 G HA3 0.028 3.988 3.960 -0.000 0.000 0.199 15 G C 0.426 175.309 174.900 -0.028 0.000 1.370 15 G CA -0.081 45.012 45.100 -0.012 0.000 0.966 15 G HN 0.856 nan 8.290 nan 0.000 0.522 16 A N 0.187 122.985 122.820 -0.035 0.000 2.521 16 A HA 0.620 4.940 4.320 -0.000 0.000 0.237 16 A C 1.433 178.980 177.584 -0.061 0.000 1.087 16 A CA 1.560 53.567 52.037 -0.051 0.000 0.777 16 A CB 0.312 19.275 19.000 -0.061 0.000 1.035 16 A HN 0.479 nan 8.150 nan 0.000 0.510 17 R N -0.742 119.716 120.500 -0.071 0.000 2.412 17 R HA 0.264 4.604 4.340 -0.000 0.000 0.212 17 R C -0.474 175.776 176.300 -0.084 0.000 0.878 17 R CA 0.866 56.919 56.100 -0.078 0.000 1.022 17 R CB 0.217 30.476 30.300 -0.068 0.000 1.265 17 R HN 0.796 nan 8.270 nan 0.000 0.620 18 K N 0.347 120.683 120.400 -0.106 0.000 2.557 18 K HA 0.437 4.757 4.320 -0.000 0.000 0.261 18 K C -0.844 175.595 176.600 -0.267 0.000 0.932 18 K CA -0.498 55.696 56.287 -0.155 0.000 0.829 18 K CB 2.776 35.213 32.500 -0.105 0.000 1.358 18 K HN -0.022 nan 8.250 nan 0.000 0.430 19 I N -1.688 118.681 120.570 -0.335 0.000 3.239 19 I HA 0.622 4.792 4.170 -0.000 0.000 0.314 19 I C -1.176 174.631 176.117 -0.518 0.000 1.126 19 I CA -1.258 59.813 61.300 -0.381 0.000 0.973 19 I CB 2.397 40.272 38.000 -0.208 0.000 1.252 19 I HN 0.577 nan 8.210 nan 0.000 0.463 20 M N 3.065 122.440 119.600 -0.374 0.000 2.321 20 M HA 0.435 4.915 4.480 -0.000 0.000 0.315 20 M C -0.753 175.500 176.300 -0.078 0.000 1.052 20 M CA -0.502 54.673 55.300 -0.208 0.000 0.936 20 M CB 1.734 34.277 32.600 -0.095 0.000 1.639 20 M HN 1.006 nan 8.290 nan 0.000 0.433 21 C N 5.107 124.393 119.300 -0.024 0.000 2.727 21 C HA 0.223 4.683 4.460 -0.000 0.000 0.401 21 C C 1.270 176.255 174.990 -0.008 0.000 1.294 21 C CA -0.288 58.719 59.018 -0.018 0.000 2.134 21 C CB -0.124 27.613 27.740 -0.005 0.000 2.724 21 C HN 0.935 nan 8.230 nan 0.000 0.677 22 I N 1.460 122.024 120.570 -0.010 0.000 4.228 22 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 22 I C 0.607 176.724 176.117 -0.001 0.000 1.206 22 I CA 0.519 61.816 61.300 -0.004 0.000 1.322 22 I CB -0.794 37.201 38.000 -0.008 0.000 1.411 22 I HN 0.614 nan 8.210 nan 0.000 0.454 23 R N 0.062 120.562 120.500 -0.000 0.000 2.680 23 R HA 0.569 4.909 4.340 -0.000 0.000 0.269 23 R C -1.675 174.631 176.300 0.011 0.000 1.026 23 R CA -0.451 55.653 56.100 0.006 0.000 0.889 23 R CB 2.228 32.533 30.300 0.008 0.000 1.241 23 R HN -0.180 nan 8.270 nan 0.000 0.463 24 V N 5.464 125.390 119.914 0.020 0.000 2.370 24 V HA 0.533 4.653 4.120 -0.000 0.000 0.283 24 V C -0.891 175.224 176.094 0.035 0.000 1.023 24 V CA -0.694 61.624 62.300 0.031 0.000 0.857 24 V CB 1.181 33.031 31.823 0.045 0.000 0.985 24 V HN 0.690 nan 8.190 nan 0.000 0.443 25 L N 8.285 129.530 121.223 0.036 0.000 2.260 25 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 25 L C 0.327 177.223 176.870 0.045 0.000 1.057 25 L CA 0.059 54.922 54.840 0.038 0.000 0.811 25 L CB 0.815 42.897 42.059 0.037 0.000 1.184 25 L HN 0.822 nan 8.230 nan 0.000 0.429 26 K N 1.223 121.647 120.400 0.040 0.000 1.837 26 K HA 0.247 4.567 4.320 -0.000 0.000 0.274 26 K C 0.095 176.713 176.600 0.031 0.000 0.572 26 K CA -0.443 55.867 56.287 0.038 0.000 0.405 26 K CB -0.193 32.333 32.500 0.044 0.000 1.832 26 K HN 0.563 nan 8.250 nan 0.000 0.614 27 G N 0.702 109.520 108.800 0.030 0.000 2.744 27 G HA2 0.033 3.993 3.960 -0.000 0.000 0.257 27 G HA3 0.033 3.993 3.960 -0.000 0.000 0.257 27 G C 0.514 175.429 174.900 0.026 0.000 1.244 27 G CA 0.466 45.581 45.100 0.025 0.000 0.916 27 G HN 0.490 nan 8.290 nan 0.000 0.564 28 S N -1.338 114.375 115.700 0.022 0.000 2.851 28 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 28 S C 0.655 175.269 174.600 0.023 0.000 0.958 28 S CA 0.327 58.539 58.200 0.020 0.000 0.990 28 S CB -0.524 62.685 63.200 0.016 0.000 0.790 28 S HN 0.928 nan 8.310 nan 0.000 0.509 29 N N -0.791 117.927 118.700 0.029 0.000 2.706 29 N HA 0.211 4.951 4.740 -0.000 0.000 0.219 29 N C -0.312 175.227 175.510 0.048 0.000 1.336 29 N CA -0.017 53.054 53.050 0.035 0.000 1.663 29 N CB -0.674 37.832 38.487 0.031 0.000 1.373 29 N HN 0.304 nan 8.380 nan 0.000 0.619 30 A N 0.764 123.615 122.820 0.051 0.000 2.492 30 A HA 0.347 4.667 4.320 -0.000 0.000 0.236 30 A C 0.914 178.560 177.584 0.103 0.000 1.078 30 A CA 0.178 52.256 52.037 0.069 0.000 0.773 30 A CB 0.529 19.568 19.000 0.065 0.000 1.023 30 A HN 0.399 nan 8.150 nan 0.000 0.504 31 K N -0.382 120.119 120.400 0.168 0.000 2.312 31 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 31 K C -0.451 176.397 176.600 0.414 0.000 1.121 31 K CA 0.448 56.910 56.287 0.292 0.000 0.923 31 K CB 0.077 32.819 32.500 0.402 0.000 1.162 31 K HN 0.706 nan 8.250 nan 0.000 0.478 32 Y N 0.030 120.342 120.300 0.020 0.000 2.654 32 Y HA 0.647 5.197 4.550 -0.000 0.000 0.327 32 Y C -0.306 175.609 175.900 0.024 0.000 1.122 32 Y CA -2.160 55.953 58.100 0.022 0.000 1.227 32 Y CB 1.248 39.722 38.460 0.023 0.000 1.370 32 Y HN -0.014 nan 8.280 nan 0.000 0.528 33 A N 0.200 123.141 122.820 0.201 0.000 2.455 33 A HA 0.686 5.006 4.320 -0.000 0.000 0.300 33 A C -0.732 176.919 177.584 0.112 0.000 1.040 33 A CA -0.470 51.639 52.037 0.121 0.000 0.697 33 A CB 1.875 20.921 19.000 0.077 0.000 1.265 33 A HN 0.641 nan 8.150 nan 0.000 0.407 34 T N -0.020 114.591 114.554 0.095 0.000 2.831 34 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 34 T C -0.556 174.192 174.700 0.080 0.000 1.070 34 T CA -0.291 61.863 62.100 0.090 0.000 1.010 34 T CB 1.120 70.043 68.868 0.092 0.000 1.264 34 T HN 1.147 nan 8.240 nan 0.000 0.532 35 V N 2.498 122.464 119.914 0.087 0.000 2.798 35 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 35 V C 1.728 177.881 176.094 0.098 0.000 1.066 35 V CA 1.866 64.217 62.300 0.085 0.000 1.244 35 V CB -0.527 31.367 31.823 0.120 0.000 0.829 35 V HN 1.365 nan 8.190 nan 0.000 0.464 36 G N 3.357 112.216 108.800 0.099 0.000 2.163 36 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.213 36 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.213 36 G C -0.242 174.777 174.900 0.198 0.000 0.991 36 G CA -0.055 45.158 45.100 0.189 0.000 0.653 36 G HN 0.668 nan 8.290 nan 0.000 0.518 37 D N 0.153 120.618 120.400 0.109 0.000 2.198 37 D HA 0.536 5.176 4.640 -0.000 0.000 0.247 37 D C 0.357 176.691 176.300 0.057 0.000 1.010 37 D CA -0.375 53.684 54.000 0.099 0.000 0.880 37 D CB 2.273 43.119 40.800 0.078 0.000 1.209 37 D HN 0.081 nan 8.370 nan 0.000 0.451 38 V N 2.835 122.792 119.914 0.071 0.000 2.432 38 V HA 0.287 4.407 4.120 -0.000 0.000 0.271 38 V C 0.642 176.747 176.094 0.018 0.000 1.046 38 V CA -0.461 61.859 62.300 0.034 0.000 0.945 38 V CB 0.317 32.180 31.823 0.067 0.000 0.992 38 V HN 0.352 nan 8.190 nan 0.000 0.471 39 I N 2.976 123.542 120.570 -0.007 0.000 2.863 39 I HA 0.831 5.001 4.170 -0.000 0.000 0.311 39 I C -0.549 175.559 176.117 -0.015 0.000 1.026 39 I CA -0.995 60.302 61.300 -0.005 0.000 1.077 39 I CB 2.072 40.064 38.000 -0.014 0.000 1.262 39 I HN 0.221 nan 8.210 nan 0.000 0.461 40 V N 2.119 122.026 119.914 -0.012 0.000 2.850 40 V HA 0.950 5.070 4.120 -0.000 0.000 0.315 40 V C 0.155 176.233 176.094 -0.027 0.000 1.064 40 V CA -0.226 62.064 62.300 -0.017 0.000 0.979 40 V CB 1.486 33.304 31.823 -0.008 0.000 1.039 40 V HN 1.096 nan 8.190 nan 0.000 0.452 41 A N 2.023 124.821 122.820 -0.036 0.000 2.590 41 A HA 0.728 5.048 4.320 -0.000 0.000 0.294 41 A C -0.605 176.945 177.584 -0.056 0.000 1.046 41 A CA -0.200 51.807 52.037 -0.050 0.000 0.684 41 A CB 1.549 20.507 19.000 -0.071 0.000 1.279 41 A HN 1.131 nan 8.150 nan 0.000 0.415 42 S N 0.424 116.086 115.700 -0.064 0.000 2.525 42 S HA 0.649 5.119 4.470 -0.000 0.000 0.290 42 S C -0.111 174.431 174.600 -0.097 0.000 1.152 42 S CA -0.624 57.539 58.200 -0.062 0.000 1.072 42 S CB 1.209 64.384 63.200 -0.042 0.000 1.027 42 S HN 1.380 nan 8.310 nan 0.000 0.500 43 V N 3.940 123.803 119.914 -0.085 0.000 2.521 43 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 43 V C 0.946 176.974 176.094 -0.109 0.000 1.034 43 V CA -0.205 62.032 62.300 -0.105 0.000 1.045 43 V CB 0.375 32.154 31.823 -0.074 0.000 0.974 43 V HN 0.898 nan 8.190 nan 0.000 0.480 44 K N 3.443 123.743 120.400 -0.167 0.000 2.358 44 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 44 K C 0.318 176.879 176.600 -0.064 0.000 1.025 44 K CA 0.236 56.449 56.287 -0.123 0.000 1.104 44 K CB 0.440 32.809 32.500 -0.219 0.000 0.855 44 K HN 1.014 nan 8.250 nan 0.000 0.531 45 E N -0.827 119.328 120.200 -0.074 0.000 2.716 45 E HA 0.370 4.720 4.350 -0.000 0.000 0.379 45 E C -1.187 175.384 176.600 -0.050 0.000 0.969 45 E CA -0.408 55.967 56.400 -0.042 0.000 0.735 45 E CB 0.119 29.809 29.700 -0.018 0.000 1.498 45 E HN -0.047 nan 8.360 nan 0.000 0.395 46 A N 2.813 125.608 122.820 -0.041 0.000 2.717 46 A HA 0.879 5.199 4.320 -0.000 0.000 0.262 46 A C -0.528 177.037 177.584 -0.032 0.000 1.483 46 A CA -0.576 51.437 52.037 -0.040 0.000 0.889 46 A CB 0.649 19.628 19.000 -0.035 0.000 1.604 46 A HN 0.515 nan 8.150 nan 0.000 0.523 47 I N -1.490 119.063 120.570 -0.028 0.000 2.892 47 I HA 0.520 4.690 4.170 -0.000 0.000 0.306 47 I C -1.755 174.352 176.117 -0.017 0.000 1.078 47 I CA -1.963 59.322 61.300 -0.024 0.000 1.032 47 I CB 1.540 39.523 38.000 -0.029 0.000 1.229 47 I HN 0.441 nan 8.210 nan 0.000 0.435 48 P HA -0.194 nan 4.420 nan 0.000 0.209 48 P C -0.176 177.119 177.300 -0.008 0.000 1.080 48 P CA 1.624 64.718 63.100 -0.010 0.000 0.971 48 P CB 0.060 31.754 31.700 -0.009 0.000 0.768 49 R N 0.401 120.897 120.500 -0.007 0.000 4.680 49 R HA 0.358 4.698 4.340 -0.000 0.000 0.222 49 R C 0.686 176.984 176.300 -0.004 0.000 1.803 49 R CA -0.074 56.023 56.100 -0.004 0.000 1.560 49 R CB -1.054 29.245 30.300 -0.001 0.000 1.412 49 R HN 0.208 nan 8.270 nan 0.000 0.815 50 G N -0.821 107.975 108.800 -0.007 0.000 2.477 50 G HA2 0.431 4.391 3.960 -0.000 0.000 0.304 50 G HA3 0.431 4.391 3.960 -0.000 0.000 0.304 50 G C 0.508 175.404 174.900 -0.006 0.000 1.175 50 G CA -0.231 44.865 45.100 -0.007 0.000 0.907 50 G HN 0.300 nan 8.290 nan 0.000 0.509 51 A N 0.049 122.866 122.820 -0.006 0.000 2.195 51 A HA 0.490 4.810 4.320 -0.000 0.000 0.210 51 A C 0.566 178.145 177.584 -0.009 0.000 1.165 51 A CA 0.425 52.459 52.037 -0.005 0.000 0.806 51 A CB 0.222 19.220 19.000 -0.003 0.000 0.847 51 A HN 0.529 nan 8.150 nan 0.000 0.482 52 V N 1.188 121.094 119.914 -0.013 0.000 2.487 52 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 52 V C -0.736 175.345 176.094 -0.020 0.000 1.028 52 V CA -0.736 61.553 62.300 -0.018 0.000 0.860 52 V CB 1.838 33.647 31.823 -0.023 0.000 0.991 52 V HN 0.426 nan 8.190 nan 0.000 0.427 53 K N 3.601 123.989 120.400 -0.020 0.000 2.156 53 K HA 0.537 4.857 4.320 -0.000 0.000 0.254 53 K C -0.356 176.229 176.600 -0.025 0.000 0.950 53 K CA -0.792 55.483 56.287 -0.020 0.000 0.849 53 K CB 1.968 34.459 32.500 -0.015 0.000 1.100 53 K HN 0.625 nan 8.250 nan 0.000 0.434 54 E N 0.467 120.652 120.200 -0.025 0.000 2.568 54 E HA -0.059 4.290 4.350 -0.000 0.000 0.262 54 E C 0.593 177.179 176.600 -0.024 0.000 0.961 54 E CA 0.896 57.279 56.400 -0.028 0.000 0.945 54 E CB 0.123 29.810 29.700 -0.022 0.000 0.924 54 E HN 0.875 nan 8.360 nan 0.000 0.467 55 G N 3.092 111.874 108.800 -0.030 0.000 2.212 55 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.255 55 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.255 55 G C -0.749 174.137 174.900 -0.023 0.000 1.062 55 G CA -0.073 45.013 45.100 -0.024 0.000 0.815 55 G HN 0.516 nan 8.290 nan 0.000 0.497 56 D N -0.684 119.699 120.400 -0.029 0.000 2.256 56 D HA 0.526 5.166 4.640 -0.000 0.000 0.246 56 D C 0.267 176.550 176.300 -0.029 0.000 1.042 56 D CA -0.471 53.514 54.000 -0.025 0.000 0.841 56 D CB 2.042 42.827 40.800 -0.024 0.000 1.223 56 D HN 0.068 nan 8.370 nan 0.000 0.470 57 V N 2.525 122.426 119.914 -0.023 0.000 2.427 57 V HA 0.366 4.486 4.120 -0.000 0.000 0.268 57 V C 0.471 176.551 176.094 -0.024 0.000 1.046 57 V CA -0.187 62.100 62.300 -0.023 0.000 0.970 57 V CB 0.768 32.582 31.823 -0.016 0.000 1.001 57 V HN 0.447 nan 8.190 nan 0.000 0.476 58 V N 3.447 123.343 119.914 -0.030 0.000 3.167 58 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 58 V C -0.701 175.374 176.094 -0.031 0.000 1.207 58 V CA -1.184 61.098 62.300 -0.030 0.000 1.059 58 V CB 2.450 34.250 31.823 -0.037 0.000 1.079 58 V HN 0.683 nan 8.190 nan 0.000 0.446 59 K N 0.693 121.075 120.400 -0.030 0.000 2.221 59 K HA 0.948 5.268 4.320 -0.000 0.000 0.243 59 K C -0.352 176.216 176.600 -0.053 0.000 0.968 59 K CA -0.161 56.107 56.287 -0.031 0.000 0.846 59 K CB 2.143 34.634 32.500 -0.015 0.000 1.141 59 K HN 1.236 nan 8.250 nan 0.000 0.434 60 A N 0.575 123.352 122.820 -0.070 0.000 2.593 60 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 60 A C -1.752 175.739 177.584 -0.154 0.000 1.233 60 A CA -0.644 51.326 52.037 -0.111 0.000 0.661 60 A CB 1.657 20.599 19.000 -0.098 0.000 1.338 60 A HN 0.407 nan 8.150 nan 0.000 0.495 61 V N 0.366 120.155 119.914 -0.209 0.000 2.752 61 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 61 V C -1.079 174.902 176.094 -0.188 0.000 1.133 61 V CA -0.568 61.576 62.300 -0.260 0.000 0.919 61 V CB 1.621 33.072 31.823 -0.619 0.000 1.026 61 V HN 1.096 nan 8.190 nan 0.000 0.429 62 V N 7.340 127.191 119.914 -0.104 0.000 2.599 62 V HA 0.156 4.276 4.120 -0.000 0.000 0.300 62 V C 1.247 177.293 176.094 -0.080 0.000 1.034 62 V CA 1.039 63.298 62.300 -0.069 0.000 1.115 62 V CB 0.905 32.720 31.823 -0.013 0.000 0.934 62 V HN 1.050 nan 8.190 nan 0.000 0.485 63 V N 2.291 122.140 119.914 -0.109 0.000 2.840 63 V HA 0.410 4.530 4.120 -0.000 0.000 0.234 63 V C 0.816 176.782 176.094 -0.215 0.000 1.159 63 V CA -0.021 62.198 62.300 -0.136 0.000 1.194 63 V CB -0.065 31.661 31.823 -0.162 0.000 0.971 63 V HN 0.713 nan 8.190 nan 0.000 0.494 64 R N 0.830 121.132 120.500 -0.331 0.000 2.902 64 R HA 0.787 5.127 4.340 -0.000 0.000 0.258 64 R C -0.437 175.793 176.300 -0.116 0.000 1.071 64 R CA 0.329 56.062 56.100 -0.612 0.000 1.024 64 R CB 1.920 31.540 30.300 -1.133 0.000 1.184 64 R HN 0.686 nan 8.270 nan 0.000 0.492 65 T N -2.399 112.274 114.554 0.200 0.000 2.731 65 T HA 0.278 4.628 4.350 -0.000 0.000 0.300 65 T C -0.057 174.803 174.700 0.266 0.000 1.283 65 T CA -0.888 61.331 62.100 0.198 0.000 1.005 65 T CB 1.640 70.612 68.868 0.174 0.000 1.420 65 T HN 0.459 nan 8.240 nan 0.000 0.503 66 K N -0.082 120.413 120.400 0.159 0.000 2.360 66 K HA 0.368 4.688 4.320 -0.000 0.000 0.196 66 K C 0.381 177.035 176.600 0.090 0.000 1.049 66 K CA 0.179 56.541 56.287 0.124 0.000 1.049 66 K CB 0.118 32.671 32.500 0.088 0.000 0.881 66 K HN 0.468 nan 8.250 nan 0.000 0.542 67 K N 3.203 123.660 120.400 0.096 0.000 2.263 67 K HA 0.065 4.384 4.320 -0.000 0.000 0.282 67 K C -0.851 175.784 176.600 0.060 0.000 1.089 67 K CA -0.429 55.902 56.287 0.073 0.000 0.907 67 K CB 0.342 32.895 32.500 0.088 0.000 1.148 67 K HN 0.171 nan 8.250 nan 0.000 0.470 68 E N 4.120 124.335 120.200 0.025 0.000 3.056 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.264 68 E C -0.523 176.084 176.600 0.011 0.000 0.899 68 E CA 0.558 56.955 56.400 -0.005 0.000 0.966 68 E CB -0.211 29.479 29.700 -0.017 0.000 0.913 68 E HN 0.372 nan 8.360 nan 0.000 0.522 69 I N 3.004 123.574 120.570 0.001 0.000 2.342 69 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 69 I C 0.917 177.035 176.117 0.002 0.000 1.010 69 I CA -0.171 61.143 61.300 0.023 0.000 1.308 69 I CB 0.740 38.770 38.000 0.049 0.000 1.400 69 I HN 0.233 nan 8.210 nan 0.000 0.488 70 K N 6.419 126.823 120.400 0.008 0.000 2.258 70 K HA 0.427 4.747 4.320 -0.000 0.000 0.284 70 K C -0.268 176.334 176.600 0.004 0.000 1.051 70 K CA -0.795 55.492 56.287 0.001 0.000 0.923 70 K CB 0.912 33.412 32.500 -0.000 0.000 1.046 70 K HN 0.366 nan 8.250 nan 0.000 0.474 71 R N 3.116 123.615 120.500 -0.001 0.000 2.368 71 R HA 0.152 4.492 4.340 -0.000 0.000 0.302 71 R C -1.671 174.629 176.300 0.001 0.000 1.002 71 R CA -2.043 54.059 56.100 0.003 0.000 0.929 71 R CB 0.829 31.128 30.300 -0.001 0.000 1.073 71 R HN 0.484 nan 8.270 nan 0.000 0.464 72 P HA -0.112 nan 4.420 nan 0.000 0.230 72 P C 0.169 177.470 177.300 0.000 0.000 1.158 72 P CA 0.936 64.037 63.100 0.002 0.000 0.769 72 P CB 0.236 31.938 31.700 0.004 0.000 0.807 73 D N -1.507 118.893 120.400 0.001 0.000 2.340 73 D HA 0.136 4.776 4.640 -0.000 0.000 0.220 73 D C 1.468 177.766 176.300 -0.003 0.000 1.039 73 D CA 0.562 54.562 54.000 -0.001 0.000 0.866 73 D CB -0.678 40.123 40.800 0.000 0.000 0.913 73 D HN 0.204 nan 8.370 nan 0.000 0.523 74 G N -0.323 108.475 108.800 -0.004 0.000 2.195 74 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 74 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 74 G C 0.458 175.352 174.900 -0.009 0.000 0.984 74 G CA 0.417 45.513 45.100 -0.006 0.000 0.633 74 G HN 0.878 nan 8.290 nan 0.000 0.525 75 S N -0.425 115.268 115.700 -0.011 0.000 2.745 75 S HA 0.940 5.410 4.470 -0.000 0.000 0.292 75 S C -0.001 174.585 174.600 -0.022 0.000 1.133 75 S CA 0.465 58.655 58.200 -0.017 0.000 0.998 75 S CB 2.480 65.669 63.200 -0.017 0.000 1.087 75 S HN 2.004 nan 8.310 nan 0.000 0.551 76 A N 0.164 122.964 122.820 -0.034 0.000 2.486 76 A HA 0.777 5.097 4.320 -0.000 0.000 0.300 76 A C -1.274 176.259 177.584 -0.085 0.000 1.048 76 A CA -0.644 51.365 52.037 -0.047 0.000 0.696 76 A CB 1.121 20.097 19.000 -0.040 0.000 1.278 76 A HN 0.869 nan 8.150 nan 0.000 0.405 77 I N 0.691 121.189 120.570 -0.120 0.000 2.530 77 I HA 0.802 4.972 4.170 -0.000 0.000 0.297 77 I C -0.152 175.773 176.117 -0.320 0.000 1.011 77 I CA -0.583 60.572 61.300 -0.242 0.000 1.107 77 I CB 1.652 39.488 38.000 -0.273 0.000 1.285 77 I HN 0.743 nan 8.210 nan 0.000 0.436 78 R N 5.658 125.889 120.500 -0.448 0.000 2.548 78 R HA 0.508 4.848 4.340 -0.000 0.000 0.280 78 R C -1.656 174.363 176.300 -0.467 0.000 1.061 78 R CA -0.448 55.434 56.100 -0.363 0.000 0.915 78 R CB 0.963 31.177 30.300 -0.143 0.000 1.210 78 R HN 0.493 nan 8.270 nan 0.000 0.442 79 F N 1.052 121.014 119.950 0.021 0.000 2.363 79 F HA 0.306 4.833 4.527 -0.000 0.000 0.332 79 F C 1.285 177.096 175.800 0.019 0.000 1.039 79 F CA -0.367 57.645 58.000 0.020 0.000 1.127 79 F CB 0.596 39.610 39.000 0.022 0.000 1.701 79 F HN 0.565 nan 8.300 nan 0.000 0.532 80 D N -1.389 119.170 120.400 0.264 0.000 2.417 80 D HA 0.100 4.740 4.640 -0.000 0.000 0.207 80 D C -1.308 175.058 176.300 0.109 0.000 1.075 80 D CA 0.415 54.498 54.000 0.137 0.000 0.851 80 D CB 0.195 41.058 40.800 0.105 0.000 0.976 80 D HN 0.506 nan 8.370 nan 0.000 0.505 81 D N -0.826 119.647 120.400 0.122 0.000 2.746 81 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 81 D C -0.977 175.355 176.300 0.052 0.000 1.242 81 D CA -0.635 53.409 54.000 0.073 0.000 0.790 81 D CB -0.138 40.690 40.800 0.045 0.000 1.744 81 D HN -0.189 nan 8.370 nan 0.000 0.520 82 N N 0.242 118.972 118.700 0.049 0.000 2.374 82 N HA 0.489 5.228 4.740 -0.000 0.000 0.241 82 N C -0.260 175.239 175.510 -0.017 0.000 1.262 82 N CA 0.336 53.401 53.050 0.025 0.000 0.880 82 N CB 0.664 39.173 38.487 0.036 0.000 1.105 82 N HN 0.756 nan 8.380 nan 0.000 0.438 83 A N -0.629 122.159 122.820 -0.054 0.000 2.597 83 A HA 0.850 5.170 4.320 -0.000 0.000 0.292 83 A C -1.506 176.025 177.584 -0.089 0.000 1.057 83 A CA -0.248 51.744 52.037 -0.075 0.000 0.674 83 A CB 0.928 19.868 19.000 -0.100 0.000 1.278 83 A HN 0.824 nan 8.150 nan 0.000 0.416 84 A N -0.321 122.448 122.820 -0.085 0.000 2.567 84 A HA 0.890 5.210 4.320 -0.000 0.000 0.289 84 A C -1.536 175.991 177.584 -0.095 0.000 1.177 84 A CA -0.487 51.490 52.037 -0.099 0.000 0.694 84 A CB 1.119 20.062 19.000 -0.094 0.000 1.292 84 A HN 1.779 nan 8.150 nan 0.000 0.425 85 V N 0.949 120.790 119.914 -0.122 0.000 2.577 85 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 85 V C -0.589 175.432 176.094 -0.122 0.000 1.042 85 V CA -0.355 61.880 62.300 -0.108 0.000 0.872 85 V CB 1.389 33.134 31.823 -0.130 0.000 0.998 85 V HN 0.726 nan 8.190 nan 0.000 0.423 86 I N 5.331 125.850 120.570 -0.084 0.000 3.112 86 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 86 I C 0.070 176.134 176.117 -0.087 0.000 1.227 86 I CA 0.710 61.964 61.300 -0.077 0.000 1.369 86 I CB 0.172 38.141 38.000 -0.052 0.000 1.376 86 I HN 0.295 nan 8.210 nan 0.000 0.608 87 I N 3.356 123.882 120.570 -0.073 0.000 2.752 87 I HA 0.191 4.361 4.170 -0.000 0.000 0.295 87 I C -0.385 175.719 176.117 -0.020 0.000 1.219 87 I CA -0.716 60.548 61.300 -0.060 0.000 1.030 87 I CB 1.871 39.809 38.000 -0.103 0.000 1.259 87 I HN 0.610 nan 8.210 nan 0.000 0.423 88 N N 3.369 122.070 118.700 0.002 0.000 2.467 88 N HA 0.094 4.834 4.740 -0.000 0.000 0.262 88 N C 0.610 176.135 175.510 0.026 0.000 1.234 88 N CA 0.134 53.191 53.050 0.012 0.000 0.952 88 N CB 0.980 39.477 38.487 0.016 0.000 1.158 88 N HN 0.449 nan 8.380 nan 0.000 0.463 89 N N 1.055 119.768 118.700 0.022 0.000 2.258 89 N HA -0.165 4.575 4.740 -0.000 0.000 0.187 89 N C 0.540 176.074 175.510 0.040 0.000 1.012 89 N CA 1.366 54.432 53.050 0.028 0.000 0.870 89 N CB -0.001 38.498 38.487 0.019 0.000 0.977 89 N HN 0.610 nan 8.380 nan 0.000 0.434 90 Q N 0.322 120.145 119.800 0.039 0.000 2.329 90 Q HA 0.146 4.486 4.340 -0.000 0.000 0.208 90 Q C -0.135 175.910 176.000 0.074 0.000 0.934 90 Q CA -0.118 55.712 55.803 0.044 0.000 0.951 90 Q CB 0.352 29.109 28.738 0.032 0.000 1.017 90 Q HN 0.193 nan 8.270 nan 0.000 0.490 91 L N 0.331 121.614 121.223 0.099 0.000 4.137 91 L HA -0.260 4.080 4.340 -0.000 0.000 0.421 91 L C -0.520 176.456 176.870 0.177 0.000 1.162 91 L CA 1.495 56.445 54.840 0.184 0.000 0.978 91 L CB -2.423 39.824 42.059 0.313 0.000 1.957 91 L HN 0.446 nan 8.230 nan 0.000 0.978 92 E N 1.933 122.189 120.200 0.093 0.000 2.156 92 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 92 E C -1.803 174.817 176.600 0.034 0.000 0.965 92 E CA -1.986 54.458 56.400 0.073 0.000 0.789 92 E CB 1.130 30.859 29.700 0.048 0.000 1.098 92 E HN 0.106 nan 8.360 nan 0.000 0.397 93 P HA -0.125 nan 4.420 nan 0.000 0.266 93 P C 0.022 177.317 177.300 -0.008 0.000 1.186 93 P CA 0.374 63.465 63.100 -0.016 0.000 0.767 93 P CB 0.912 32.599 31.700 -0.023 0.000 0.820 94 R N 1.419 121.911 120.500 -0.015 0.000 2.200 94 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 94 R C 1.492 177.789 176.300 -0.004 0.000 1.033 94 R CA 0.734 56.829 56.100 -0.008 0.000 1.000 94 R CB -0.075 30.218 30.300 -0.012 0.000 0.906 94 R HN 0.600 nan 8.270 nan 0.000 0.462 95 G N -0.906 107.891 108.800 -0.005 0.000 2.535 95 G HA2 0.153 4.113 3.960 -0.000 0.000 0.303 95 G HA3 0.153 4.113 3.960 -0.000 0.000 0.303 95 G C 0.673 175.570 174.900 -0.005 0.000 1.237 95 G CA -0.056 45.046 45.100 0.003 0.000 0.986 95 G HN 0.176 nan 8.290 nan 0.000 0.494 96 T N -3.461 111.088 114.554 -0.008 0.000 2.969 96 T HA 0.332 4.682 4.350 -0.000 0.000 0.250 96 T C 1.125 175.792 174.700 -0.055 0.000 1.021 96 T CA -0.045 62.041 62.100 -0.023 0.000 1.003 96 T CB 0.316 69.174 68.868 -0.017 0.000 1.040 96 T HN 0.292 nan 8.240 nan 0.000 0.492 97 R N 0.043 120.498 120.500 -0.075 0.000 3.024 97 R HA 0.862 5.202 4.340 -0.000 0.000 0.224 97 R C -1.403 174.781 176.300 -0.193 0.000 1.490 97 R CA -0.745 55.242 56.100 -0.188 0.000 1.057 97 R CB 1.509 31.619 30.300 -0.318 0.000 1.723 97 R HN 0.169 nan 8.270 nan 0.000 0.520 98 V N 0.747 120.430 119.914 -0.385 0.000 3.036 98 V HA 0.418 4.537 4.120 -0.000 0.000 0.280 98 V C -1.781 174.056 176.094 -0.429 0.000 1.497 98 V CA -0.636 61.533 62.300 -0.219 0.000 0.982 98 V CB 1.880 33.636 31.823 -0.112 0.000 1.171 98 V HN 0.588 nan 8.190 nan 0.000 0.444 99 F N 2.933 122.858 119.950 -0.042 0.000 2.611 99 F HA 0.852 5.379 4.527 -0.000 0.000 0.374 99 F C 1.254 177.027 175.800 -0.045 0.000 1.110 99 F CA -0.137 57.841 58.000 -0.036 0.000 1.090 99 F CB 0.991 39.971 39.000 -0.032 0.000 1.388 99 F HN 0.930 nan 8.300 nan 0.000 0.501 100 G N 1.813 110.722 108.800 0.181 0.000 3.015 100 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.286 100 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.286 100 G C -2.439 172.467 174.900 0.010 0.000 0.270 100 G CA -0.986 44.163 45.100 0.081 0.000 1.219 100 G HN 0.434 nan 8.290 nan 0.000 0.270 101 P HA -0.041 nan 4.420 nan 0.000 0.299 101 P C 0.355 177.606 177.300 -0.081 0.000 1.969 101 P CA 2.156 65.268 63.100 0.021 0.000 1.765 101 P CB -0.042 31.733 31.700 0.126 0.000 0.239 102 V N -8.529 111.332 119.914 -0.090 0.000 2.694 102 V HA 0.535 4.655 4.120 -0.000 0.000 0.271 102 V C -1.209 174.944 176.094 0.099 0.000 1.837 102 V CA -0.771 61.461 62.300 -0.113 0.000 0.848 102 V CB 0.482 32.279 31.823 -0.044 0.000 1.369 102 V HN 0.798 nan 8.190 nan 0.000 0.403 103 A N 2.913 125.811 122.820 0.130 0.000 2.289 103 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 103 A C 1.161 178.825 177.584 0.134 0.000 1.208 103 A CA -0.139 52.034 52.037 0.228 0.000 0.845 103 A CB 0.723 19.887 19.000 0.273 0.000 1.125 103 A HN 1.522 nan 8.150 nan 0.000 0.517 104 R N 1.523 122.093 120.500 0.116 0.000 2.303 104 R HA -0.172 4.168 4.340 -0.000 0.000 0.225 104 R C 0.113 176.460 176.300 0.079 0.000 1.114 104 R CA 1.807 57.956 56.100 0.082 0.000 1.007 104 R CB -0.273 30.065 30.300 0.064 0.000 0.861 104 R HN 0.675 nan 8.270 nan 0.000 0.471 105 E N 1.226 121.482 120.200 0.093 0.000 2.396 105 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 105 E C 1.681 178.338 176.600 0.096 0.000 1.023 105 E CA 0.833 57.284 56.400 0.085 0.000 0.857 105 E CB -0.115 29.642 29.700 0.095 0.000 0.775 105 E HN 0.405 nan 8.360 nan 0.000 0.525 106 L N -0.302 120.990 121.223 0.115 0.000 2.044 106 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 106 L C 2.521 179.461 176.870 0.117 0.000 1.075 106 L CA 0.978 55.917 54.840 0.165 0.000 0.747 106 L CB -0.173 41.992 42.059 0.177 0.000 0.903 106 L HN 0.040 nan 8.230 nan 0.000 0.435 107 R N -0.139 120.407 120.500 0.076 0.000 2.127 107 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 107 R C 2.186 178.485 176.300 -0.001 0.000 1.134 107 R CA 1.288 57.407 56.100 0.033 0.000 0.975 107 R CB 0.010 30.328 30.300 0.029 0.000 0.865 107 R HN 0.334 nan 8.270 nan 0.000 0.447 108 E N 0.533 120.742 120.200 0.015 0.000 2.058 108 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 108 E C 1.854 178.436 176.600 -0.030 0.000 0.997 108 E CA 1.141 57.541 56.400 -0.001 0.000 0.801 108 E CB -0.024 29.687 29.700 0.018 0.000 0.746 108 E HN 0.246 nan 8.360 nan 0.000 0.450 109 K N -0.584 119.802 120.400 -0.022 0.000 2.097 109 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 109 K C 1.143 177.579 176.600 -0.273 0.000 1.050 109 K CA 1.022 57.258 56.287 -0.085 0.000 0.938 109 K CB -0.047 32.472 32.500 0.031 0.000 0.718 109 K HN 0.281 nan 8.250 nan 0.000 0.442 110 G N 1.221 109.856 108.800 -0.275 0.000 2.953 110 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.203 110 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.203 110 G C -0.527 174.021 174.900 -0.587 0.000 1.094 110 G CA -0.709 44.176 45.100 -0.357 0.000 1.016 110 G HN 0.116 nan 8.290 nan 0.000 0.535 111 F N 1.119 121.070 119.950 0.001 0.000 2.761 111 F HA 0.432 4.959 4.527 -0.000 0.000 0.367 111 F C 2.062 177.859 175.800 -0.005 0.000 1.386 111 F CA -0.902 57.096 58.000 -0.002 0.000 1.177 111 F CB 0.026 39.024 39.000 -0.003 0.000 1.092 111 F HN 0.250 nan 8.300 nan 0.000 0.517 112 M N -0.352 119.305 119.600 0.095 0.000 2.894 112 M HA -0.388 4.092 4.480 -0.000 0.000 0.268 112 M C 2.354 178.696 176.300 0.069 0.000 1.054 112 M CA 2.138 57.475 55.300 0.061 0.000 1.062 112 M CB -0.570 32.044 32.600 0.025 0.000 1.242 112 M HN 0.254 nan 8.290 nan 0.000 0.508 113 K N 0.002 120.442 120.400 0.066 0.000 2.071 113 K HA -0.245 4.075 4.320 -0.000 0.000 0.217 113 K C 1.782 178.405 176.600 0.038 0.000 1.054 113 K CA 1.952 58.266 56.287 0.045 0.000 0.937 113 K CB -0.455 32.073 32.500 0.047 0.000 0.719 113 K HN 0.312 nan 8.250 nan 0.000 0.454 114 I N 0.841 121.450 120.570 0.065 0.000 2.087 114 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 114 I C 2.434 178.562 176.117 0.018 0.000 1.054 114 I CA 1.620 62.935 61.300 0.026 0.000 1.311 114 I CB -1.576 36.440 38.000 0.027 0.000 1.024 114 I HN 0.010 nan 8.210 nan 0.000 0.402 115 V N 0.970 120.912 119.914 0.047 0.000 2.626 115 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 115 V C 2.655 178.758 176.094 0.015 0.000 1.067 115 V CA 1.578 63.898 62.300 0.033 0.000 1.081 115 V CB -1.387 30.467 31.823 0.052 0.000 0.686 115 V HN 0.535 nan 8.190 nan 0.000 0.468 116 S N 1.403 117.111 115.700 0.014 0.000 2.357 116 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 116 S C 1.953 176.543 174.600 -0.016 0.000 1.031 116 S CA 1.300 59.501 58.200 0.002 0.000 0.982 116 S CB -0.753 62.450 63.200 0.004 0.000 0.853 116 S HN 0.528 nan 8.310 nan 0.000 0.458 117 L N 1.818 123.027 121.223 -0.024 0.000 2.275 117 L HA 0.166 4.506 4.340 -0.000 0.000 0.215 117 L C 1.690 178.517 176.870 -0.072 0.000 1.119 117 L CA 0.298 55.106 54.840 -0.054 0.000 0.790 117 L CB -1.212 40.809 42.059 -0.062 0.000 0.919 117 L HN 0.374 nan 8.230 nan 0.000 0.443 118 A N 1.632 124.423 122.820 -0.048 0.000 2.561 118 A HA 0.118 4.438 4.320 -0.000 0.000 0.234 118 A C -1.496 176.062 177.584 -0.044 0.000 1.055 118 A CA -0.489 51.520 52.037 -0.047 0.000 0.756 118 A CB -0.315 18.675 19.000 -0.017 0.000 0.986 118 A HN 0.103 nan 8.150 nan 0.000 0.505 119 P HA 0.271 nan 4.420 nan 0.000 0.266 119 P C -0.564 176.735 177.300 -0.001 0.000 1.561 119 P CA 0.298 63.377 63.100 -0.033 0.000 1.089 119 P CB 0.148 31.817 31.700 -0.052 0.000 1.534 120 E N -0.713 119.494 120.200 0.011 0.000 4.242 120 E HA 0.148 4.498 4.350 -0.000 0.000 0.393 120 E C -1.877 174.755 176.600 0.052 0.000 1.061 120 E CA -0.354 56.067 56.400 0.034 0.000 0.783 120 E CB -0.184 29.544 29.700 0.047 0.000 1.241 120 E HN -0.249 nan 8.360 nan 0.000 0.546 121 V N 4.763 124.710 119.914 0.055 0.000 2.837 121 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 121 V C 0.399 176.553 176.094 0.100 0.000 1.059 121 V CA -0.479 61.866 62.300 0.075 0.000 1.004 121 V CB 1.259 33.116 31.823 0.058 0.000 1.045 121 V HN 0.730 nan 8.190 nan 0.000 0.465 122 L N 0.000 121.306 121.223 0.138 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.916 54.840 0.126 0.000 0.813 122 L CB 0.000 42.160 42.059 0.168 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502