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 1v14_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESKRNKPGK ATGKGKPVGD KWLDDAGKDS GAPIPDRIAD KLRDKEFKSF DATA SEQUENCE DDFRKAVWEE VSKDPELSKN LNPSNKSSVS KGYSPFTPKN QQVGGRKVYE DATA SEQUENCE LHADKPISQG GEVYDMDNIR VTTPKRHIDI HR 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 1.207 121.413 120.200 0.010 0.000 2.349 2 E HA 0.358 4.708 4.350 -0.000 0.000 0.262 2 E C -0.058 176.550 176.600 0.013 0.000 1.088 2 E CA -0.186 56.222 56.400 0.012 0.000 0.899 2 E CB 1.146 30.855 29.700 0.016 0.000 1.044 2 E HN 0.700 nan 8.360 nan 0.000 0.420 3 S N 0.525 116.235 115.700 0.015 0.000 2.558 3 S HA -0.155 4.315 4.470 -0.000 0.000 0.297 3 S C 0.961 175.569 174.600 0.014 0.000 1.283 3 S CA 0.608 58.816 58.200 0.013 0.000 1.044 3 S CB 0.397 63.609 63.200 0.020 0.000 0.789 3 S HN 0.532 nan 8.310 nan 0.000 0.500 4 K N 1.685 122.085 120.400 -0.001 0.000 2.329 4 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 4 K C 1.922 178.516 176.600 -0.011 0.000 1.085 4 K CA 0.180 56.464 56.287 -0.004 0.000 0.961 4 K CB 0.020 32.506 32.500 -0.023 0.000 0.971 4 K HN 0.782 nan 8.250 nan 0.000 0.502 5 R N -0.384 120.091 120.500 -0.042 0.000 2.317 5 R HA 0.208 4.548 4.340 -0.000 0.000 0.208 5 R C 1.027 177.347 176.300 0.034 0.000 0.914 5 R CA 0.425 56.479 56.100 -0.076 0.000 1.060 5 R CB -0.048 30.132 30.300 -0.200 0.000 1.015 5 R HN 0.045 nan 8.270 nan 0.000 0.498 6 N N 0.949 119.689 118.700 0.067 0.000 2.356 6 N HA 0.033 4.773 4.740 -0.000 0.000 0.178 6 N C -0.399 175.196 175.510 0.143 0.000 1.075 6 N CA 0.058 53.174 53.050 0.111 0.000 0.889 6 N CB 0.424 38.959 38.487 0.079 0.000 0.999 6 N HN 0.222 nan 8.380 nan 0.000 0.464 7 K N 2.427 122.908 120.400 0.135 0.000 2.368 7 K HA 0.194 4.514 4.320 -0.000 0.000 0.282 7 K C -2.438 174.293 176.600 0.218 0.000 1.035 7 K CA -1.376 54.995 56.287 0.140 0.000 0.973 7 K CB 0.307 32.870 32.500 0.105 0.000 0.957 7 K HN -0.048 nan 8.250 nan 0.000 0.474 8 P HA -0.020 nan 4.420 nan 0.000 0.266 8 P C -0.249 177.072 177.300 0.035 0.000 1.193 8 P CA 0.090 63.253 63.100 0.105 0.000 0.770 8 P CB 0.724 32.450 31.700 0.042 0.000 0.836 9 G N 0.953 109.597 108.800 -0.261 0.000 2.682 9 G HA2 0.627 4.587 3.960 -0.000 0.000 0.290 9 G HA3 0.627 4.587 3.960 -0.000 0.000 0.290 9 G C -1.705 172.861 174.900 -0.557 0.000 1.425 9 G CA -0.928 43.936 45.100 -0.394 0.000 0.807 9 G HN 0.552 nan 8.290 nan 0.000 0.482 10 K N -0.817 119.412 120.400 -0.285 0.000 2.203 10 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 10 K C -0.159 176.435 176.600 -0.009 0.000 0.944 10 K CA -0.615 55.585 56.287 -0.145 0.000 0.829 10 K CB 2.377 34.830 32.500 -0.079 0.000 1.125 10 K HN 0.740 nan 8.250 nan 0.000 0.430 11 A N 2.231 125.142 122.820 0.153 0.000 2.409 11 A HA 0.334 4.654 4.320 -0.000 0.000 0.267 11 A C 0.196 177.871 177.584 0.151 0.000 1.127 11 A CA -0.168 52.019 52.037 0.251 0.000 0.795 11 A CB -0.244 19.046 19.000 0.483 0.000 1.061 11 A HN 0.874 nan 8.150 nan 0.000 0.502 12 T N 0.098 114.726 114.554 0.123 0.000 2.844 12 T HA 0.857 5.207 4.350 -0.000 0.000 0.274 12 T C 0.544 175.290 174.700 0.077 0.000 0.991 12 T CA -0.160 61.987 62.100 0.080 0.000 0.983 12 T CB 0.912 69.813 68.868 0.056 0.000 1.310 12 T HN 2.506 nan 8.240 nan 0.000 0.596 13 G N 0.227 109.057 108.800 0.050 0.000 2.733 13 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 13 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 13 G C -0.102 174.820 174.900 0.037 0.000 1.373 13 G CA 0.141 45.265 45.100 0.041 0.000 0.838 13 G HN 0.837 nan 8.290 nan 0.000 0.588 14 K N 0.376 120.790 120.400 0.023 0.000 2.214 14 K HA 0.495 4.815 4.320 -0.000 0.000 0.201 14 K C 1.453 178.056 176.600 0.005 0.000 1.049 14 K CA 1.621 57.915 56.287 0.012 0.000 0.978 14 K CB -0.161 32.343 32.500 0.005 0.000 0.842 14 K HN 2.452 nan 8.250 nan 0.000 0.474 15 G N 2.845 111.649 108.800 0.007 0.000 3.429 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.605 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.605 15 G C -0.920 173.970 174.900 -0.017 0.000 0.973 15 G CA -0.197 44.902 45.100 -0.002 0.000 0.774 15 G HN 0.124 nan 8.290 nan 0.000 0.422 16 K N 2.837 123.232 120.400 -0.009 0.000 2.402 16 K HA 0.246 4.565 4.320 -0.000 0.000 0.265 16 K C -2.128 174.453 176.600 -0.031 0.000 0.978 16 K CA -0.475 55.806 56.287 -0.011 0.000 0.913 16 K CB 0.476 32.980 32.500 0.006 0.000 0.954 16 K HN 0.395 nan 8.250 nan 0.000 0.511 17 P HA 0.172 nan 4.420 nan 0.000 0.300 17 P C -1.121 176.158 177.300 -0.034 0.000 1.326 17 P CA -0.573 62.499 63.100 -0.045 0.000 0.844 17 P CB 1.377 33.057 31.700 -0.033 0.000 0.992 18 V N 0.140 120.014 119.914 -0.067 0.000 3.078 18 V HA 1.006 5.126 4.120 -0.000 0.000 0.311 18 V C -0.264 175.794 176.094 -0.059 0.000 1.138 18 V CA -0.994 61.288 62.300 -0.030 0.000 1.007 18 V CB 1.909 33.745 31.823 0.021 0.000 1.045 18 V HN 0.664 nan 8.190 nan 0.000 0.432 19 G N 0.787 109.598 108.800 0.019 0.000 2.481 19 G HA2 0.529 4.488 3.960 -0.000 0.000 0.315 19 G HA3 0.529 4.488 3.960 -0.000 0.000 0.315 19 G C 0.399 175.375 174.900 0.128 0.000 1.231 19 G CA 0.226 45.343 45.100 0.028 0.000 0.968 19 G HN 1.184 nan 8.290 nan 0.000 0.482 20 D N 1.091 121.571 120.400 0.133 0.000 4.399 20 D HA -0.313 4.327 4.640 -0.000 0.000 0.192 20 D C 1.311 177.811 176.300 0.333 0.000 1.389 20 D CA 1.495 55.650 54.000 0.258 0.000 0.883 20 D CB -0.067 40.825 40.800 0.153 0.000 0.872 20 D HN 0.377 nan 8.370 nan 0.000 0.589 21 K N 0.642 121.164 120.400 0.203 0.000 2.675 21 K HA -0.100 4.220 4.320 -0.000 0.000 0.194 21 K C 1.667 178.362 176.600 0.159 0.000 1.029 21 K CA 0.631 57.003 56.287 0.141 0.000 0.980 21 K CB -0.636 31.922 32.500 0.097 0.000 0.803 21 K HN 0.631 nan 8.250 nan 0.000 0.493 22 W N -0.605 120.696 121.300 0.003 0.000 2.436 22 W HA -0.124 4.536 4.660 -0.000 0.000 0.284 22 W C 1.012 177.518 176.519 -0.022 0.000 1.225 22 W CA 0.113 57.453 57.345 -0.008 0.000 1.271 22 W CB -0.977 28.473 29.460 -0.016 0.000 1.114 22 W HN -0.062 nan 8.180 nan 0.000 0.559 23 L N 1.260 122.064 121.223 -0.699 0.000 2.291 23 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 23 L C 2.218 178.913 176.870 -0.292 0.000 1.120 23 L CA 1.212 55.584 54.840 -0.779 0.000 0.799 23 L CB -0.588 40.912 42.059 -0.932 0.000 0.925 23 L HN -0.145 nan 8.230 nan 0.000 0.446 24 D N 0.099 120.419 120.400 -0.134 0.000 2.178 24 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 24 D C 1.385 177.683 176.300 -0.003 0.000 0.980 24 D CA 1.072 55.055 54.000 -0.029 0.000 0.842 24 D CB -0.039 40.760 40.800 -0.001 0.000 0.948 24 D HN 0.320 nan 8.370 nan 0.000 0.472 25 D N 0.691 121.087 120.400 -0.006 0.000 2.263 25 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 25 D C 1.950 178.271 176.300 0.034 0.000 0.971 25 D CA 0.538 54.556 54.000 0.030 0.000 0.867 25 D CB -0.076 40.763 40.800 0.064 0.000 0.929 25 D HN 0.143 nan 8.370 nan 0.000 0.492 26 A N 0.407 123.235 122.820 0.012 0.000 2.014 26 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 26 A C 2.332 179.971 177.584 0.091 0.000 1.163 26 A CA 1.512 53.585 52.037 0.060 0.000 0.652 26 A CB -0.705 18.329 19.000 0.057 0.000 0.808 26 A HN 0.277 nan 8.150 nan 0.000 0.449 27 G N 0.007 108.856 108.800 0.081 0.000 2.418 27 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 27 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 27 G C 0.766 175.694 174.900 0.046 0.000 1.158 27 G CA 1.176 46.316 45.100 0.067 0.000 0.771 27 G HN 0.591 nan 8.290 nan 0.000 0.545 28 K N -0.169 120.255 120.400 0.040 0.000 2.316 28 K HA 0.601 4.921 4.320 -0.000 0.000 0.234 28 K C -0.039 176.580 176.600 0.032 0.000 1.054 28 K CA -0.611 55.696 56.287 0.032 0.000 0.879 28 K CB 0.869 33.386 32.500 0.028 0.000 1.252 28 K HN 0.032 nan 8.250 nan 0.000 0.471 29 D N -0.540 119.876 120.400 0.027 0.000 3.364 29 D HA -0.243 4.397 4.640 -0.000 0.000 0.237 29 D C 0.258 176.574 176.300 0.027 0.000 1.750 29 D CA 1.534 55.550 54.000 0.027 0.000 1.121 29 D CB -0.917 39.901 40.800 0.031 0.000 0.767 29 D HN 0.437 nan 8.370 nan 0.000 0.926 30 S N 0.446 116.167 115.700 0.035 0.000 2.607 30 S HA 0.388 4.858 4.470 -0.000 0.000 0.224 30 S C 0.698 175.337 174.600 0.065 0.000 0.969 30 S CA 1.036 59.264 58.200 0.047 0.000 0.927 30 S CB -0.489 62.744 63.200 0.056 0.000 0.772 30 S HN 0.886 nan 8.310 nan 0.000 0.533 31 G N 0.402 109.238 108.800 0.060 0.000 2.541 31 G HA2 0.192 4.152 3.960 -0.000 0.000 0.686 31 G HA3 0.192 4.152 3.960 -0.000 0.000 0.686 31 G C -0.487 174.464 174.900 0.086 0.000 1.286 31 G CA -0.740 44.404 45.100 0.074 0.000 0.894 31 G HN 0.595 nan 8.290 nan 0.000 0.575 32 A N 1.975 124.853 122.820 0.097 0.000 2.409 32 A HA 0.738 5.058 4.320 -0.000 0.000 0.267 32 A C -1.087 176.593 177.584 0.159 0.000 1.127 32 A CA -0.402 51.718 52.037 0.137 0.000 0.795 32 A CB 0.094 19.183 19.000 0.149 0.000 1.061 32 A HN 0.742 nan 8.150 nan 0.000 0.502 33 P HA 0.155 nan 4.420 nan 0.000 0.274 33 P C -0.349 177.009 177.300 0.096 0.000 1.246 33 P CA -0.316 62.842 63.100 0.097 0.000 0.795 33 P CB 0.541 32.279 31.700 0.064 0.000 1.006 34 I N 1.947 122.545 120.570 0.047 0.000 2.436 34 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 34 I C -1.982 174.086 176.117 -0.081 0.000 1.083 34 I CA -2.343 58.952 61.300 -0.008 0.000 1.372 34 I CB -0.464 37.541 38.000 0.008 0.000 1.408 34 I HN 0.126 nan 8.210 nan 0.000 0.516 35 P HA -0.019 nan 4.420 nan 0.000 0.264 35 P C 0.497 177.690 177.300 -0.179 0.000 1.183 35 P CA 0.042 62.984 63.100 -0.264 0.000 0.763 35 P CB 0.527 31.923 31.700 -0.507 0.000 0.807 36 D N 5.094 125.413 120.400 -0.135 0.000 2.123 36 D HA -0.220 4.419 4.640 -0.000 0.000 0.196 36 D C 1.383 177.621 176.300 -0.104 0.000 0.992 36 D CA 1.601 55.544 54.000 -0.095 0.000 0.833 36 D CB -0.547 40.211 40.800 -0.070 0.000 0.954 36 D HN 0.328 nan 8.370 nan 0.000 0.455 37 R N 0.597 121.019 120.500 -0.130 0.000 2.113 37 R HA -0.135 4.205 4.340 -0.000 0.000 0.244 37 R C 2.502 178.727 176.300 -0.125 0.000 1.142 37 R CA 0.995 57.023 56.100 -0.121 0.000 0.953 37 R CB -0.888 29.328 30.300 -0.140 0.000 0.860 37 R HN 0.290 nan 8.270 nan 0.000 0.438 38 I N 1.466 121.934 120.570 -0.169 0.000 2.099 38 I HA -0.220 3.950 4.170 -0.000 0.000 0.239 38 I C 2.714 178.753 176.117 -0.129 0.000 1.066 38 I CA 1.625 62.818 61.300 -0.177 0.000 1.324 38 I CB -1.427 36.424 38.000 -0.249 0.000 1.037 38 I HN 0.173 nan 8.210 nan 0.000 0.401 39 A N 0.655 123.415 122.820 -0.099 0.000 1.933 39 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 39 A C 1.904 179.474 177.584 -0.024 0.000 1.175 39 A CA 1.912 53.923 52.037 -0.043 0.000 0.628 39 A CB -0.622 18.366 19.000 -0.020 0.000 0.814 39 A HN 0.417 nan 8.150 nan 0.000 0.444 40 D N 0.169 120.546 120.400 -0.039 0.000 2.144 40 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 40 D C 1.684 177.968 176.300 -0.028 0.000 0.984 40 D CA 1.292 55.275 54.000 -0.029 0.000 0.834 40 D CB -0.299 40.479 40.800 -0.037 0.000 0.955 40 D HN 0.534 nan 8.370 nan 0.000 0.465 41 K N -0.014 120.359 120.400 -0.044 0.000 2.439 41 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 41 K C 1.550 178.135 176.600 -0.025 0.000 1.041 41 K CA 0.457 56.718 56.287 -0.044 0.000 0.970 41 K CB 0.381 32.842 32.500 -0.065 0.000 0.773 41 K HN 0.216 nan 8.250 nan 0.000 0.479 42 L N -0.306 120.914 121.223 -0.004 0.000 2.966 42 L HA 0.183 4.523 4.340 -0.000 0.000 0.262 42 L C 0.759 177.700 176.870 0.119 0.000 1.165 42 L CA -0.398 54.478 54.840 0.061 0.000 0.978 42 L CB 0.386 42.456 42.059 0.018 0.000 1.337 42 L HN -0.006 nan 8.230 nan 0.000 0.563 43 R N 1.193 121.735 120.500 0.069 0.000 2.590 43 R HA -0.012 4.328 4.340 -0.000 0.000 0.274 43 R C 0.169 176.494 176.300 0.042 0.000 1.061 43 R CA 0.673 56.815 56.100 0.070 0.000 1.081 43 R CB 0.367 30.689 30.300 0.038 0.000 0.984 43 R HN 0.166 nan 8.270 nan 0.000 0.448 44 D N 0.022 120.446 120.400 0.041 0.000 3.006 44 D HA -0.187 4.453 4.640 -0.000 0.000 0.208 44 D C -0.683 175.594 176.300 -0.039 0.000 1.116 44 D CA 1.373 55.373 54.000 0.001 0.000 0.998 44 D CB -0.307 40.485 40.800 -0.014 0.000 1.124 44 D HN 0.339 nan 8.370 nan 0.000 0.413 45 K N 1.290 121.673 120.400 -0.028 0.000 2.379 45 K HA 0.185 4.505 4.320 -0.000 0.000 0.284 45 K C 0.488 176.905 176.600 -0.304 0.000 1.044 45 K CA 0.196 56.380 56.287 -0.171 0.000 0.974 45 K CB 0.701 33.108 32.500 -0.156 0.000 0.962 45 K HN 0.282 nan 8.250 nan 0.000 0.474 46 E N 2.363 122.298 120.200 -0.442 0.000 2.313 46 E HA 0.319 4.669 4.350 -0.000 0.000 0.272 46 E C -0.872 175.296 176.600 -0.720 0.000 1.038 46 E CA -0.367 55.791 56.400 -0.404 0.000 0.863 46 E CB 0.633 30.181 29.700 -0.253 0.000 1.060 46 E HN 0.241 nan 8.360 nan 0.000 0.402 47 F N 1.612 121.441 119.950 -0.202 0.000 2.588 47 F HA 0.243 4.769 4.527 -0.000 0.000 0.310 47 F C 0.860 176.612 175.800 -0.081 0.000 1.082 47 F CA -0.811 57.119 58.000 -0.118 0.000 0.929 47 F CB 1.506 40.488 39.000 -0.030 0.000 1.254 47 F HN 0.318 nan 8.300 nan 0.000 0.455 48 K N 0.571 121.109 120.400 0.232 0.000 2.044 48 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 48 K C 0.273 177.028 176.600 0.259 0.000 1.049 48 K CA 0.926 57.317 56.287 0.173 0.000 0.945 48 K CB 0.054 32.636 32.500 0.136 0.000 0.724 48 K HN 0.614 nan 8.250 nan 0.000 0.440 49 S N -2.124 113.781 115.700 0.341 0.000 2.661 49 S HA 0.343 4.813 4.470 -0.000 0.000 0.285 49 S C 0.437 175.293 174.600 0.427 0.000 1.138 49 S CA -0.901 57.510 58.200 0.351 0.000 0.855 49 S CB 0.579 63.916 63.200 0.228 0.000 1.136 49 S HN 0.051 nan 8.310 nan 0.000 0.484 50 F N 1.430 121.455 119.950 0.126 0.000 2.163 50 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 50 F C 1.859 177.707 175.800 0.081 0.000 1.094 50 F CA 1.930 59.915 58.000 -0.024 0.000 1.290 50 F CB -0.383 38.473 39.000 -0.240 0.000 1.017 50 F HN 0.670 nan 8.300 nan 0.000 0.483 51 D N 0.621 121.172 120.400 0.251 0.000 2.192 51 D HA -0.271 4.368 4.640 -0.000 0.000 0.189 51 D C 1.789 178.121 176.300 0.053 0.000 1.007 51 D CA 1.994 56.092 54.000 0.163 0.000 0.859 51 D CB -0.646 40.246 40.800 0.153 0.000 0.936 51 D HN 0.353 nan 8.370 nan 0.000 0.447 52 D N -0.402 120.044 120.400 0.077 0.000 2.097 52 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 52 D C 1.938 178.147 176.300 -0.151 0.000 0.989 52 D CA 0.369 54.411 54.000 0.071 0.000 0.827 52 D CB -0.595 40.360 40.800 0.258 0.000 0.966 52 D HN 0.216 nan 8.370 nan 0.000 0.456 53 F N 1.875 121.454 119.950 -0.618 0.000 2.095 53 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 53 F C 2.505 177.833 175.800 -0.785 0.000 1.104 53 F CA 1.833 59.137 58.000 -1.160 0.000 1.232 53 F CB -0.052 38.253 39.000 -1.158 0.000 0.987 53 F HN -0.193 nan 8.300 nan 0.000 0.475 54 R N 0.917 121.127 120.500 -0.483 0.000 2.080 54 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 54 R C 2.458 178.639 176.300 -0.198 0.000 1.137 54 R CA 1.957 57.874 56.100 -0.305 0.000 0.943 54 R CB -0.639 29.666 30.300 0.007 0.000 0.846 54 R HN 0.212 nan 8.270 nan 0.000 0.431 55 K N 0.073 120.424 120.400 -0.082 0.000 2.089 55 K HA -0.206 4.113 4.320 -0.000 0.000 0.210 55 K C 1.944 178.493 176.600 -0.085 0.000 1.048 55 K CA 1.800 58.077 56.287 -0.018 0.000 0.926 55 K CB -0.290 32.188 32.500 -0.036 0.000 0.714 55 K HN 0.381 nan 8.250 nan 0.000 0.448 56 A N 0.623 123.310 122.820 -0.222 0.000 1.877 56 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 56 A C 2.338 179.737 177.584 -0.308 0.000 1.186 56 A CA 1.660 53.562 52.037 -0.224 0.000 0.620 56 A CB -0.691 18.160 19.000 -0.248 0.000 0.822 56 A HN 0.149 nan 8.150 nan 0.000 0.443 57 V N -1.569 118.016 119.914 -0.549 0.000 2.231 57 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 57 V C 2.345 178.192 176.094 -0.412 0.000 1.054 57 V CA 2.271 64.200 62.300 -0.619 0.000 1.015 57 V CB -1.304 29.979 31.823 -0.900 0.000 0.638 57 V HN 0.823 nan 8.190 nan 0.000 0.444 58 W N 0.029 121.285 121.300 -0.073 0.000 2.338 58 W HA -0.142 4.518 4.660 -0.000 0.000 0.304 58 W C 2.530 179.043 176.519 -0.010 0.000 1.212 58 W CA 1.237 58.580 57.345 -0.003 0.000 1.264 58 W CB -0.349 29.120 29.460 0.015 0.000 1.142 58 W HN 0.245 nan 8.180 nan 0.000 0.512 59 E N 0.349 120.641 120.200 0.153 0.000 2.038 59 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 59 E C 1.932 178.553 176.600 0.035 0.000 1.000 59 E CA 1.334 57.780 56.400 0.075 0.000 0.803 59 E CB -0.238 29.477 29.700 0.024 0.000 0.750 59 E HN 0.134 nan 8.360 nan 0.000 0.448 60 E N 0.274 120.457 120.200 -0.029 0.000 2.401 60 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 60 E C 1.928 178.506 176.600 -0.038 0.000 1.023 60 E CA 0.307 56.673 56.400 -0.056 0.000 0.859 60 E CB 0.108 29.738 29.700 -0.116 0.000 0.780 60 E HN 0.133 nan 8.360 nan 0.000 0.523 61 V N 0.967 120.898 119.914 0.029 0.000 2.379 61 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 61 V C 2.496 178.668 176.094 0.130 0.000 1.035 61 V CA 1.659 64.021 62.300 0.102 0.000 1.035 61 V CB -0.416 31.587 31.823 0.300 0.000 0.673 61 V HN 0.345 nan 8.190 nan 0.000 0.457 62 S N 0.127 115.915 115.700 0.147 0.000 2.399 62 S HA -0.267 4.203 4.470 -0.000 0.000 0.231 62 S C 1.911 176.553 174.600 0.070 0.000 1.022 62 S CA 1.635 59.904 58.200 0.116 0.000 0.983 62 S CB -0.482 62.785 63.200 0.112 0.000 0.803 62 S HN 0.568 nan 8.310 nan 0.000 0.480 63 K N 1.181 121.608 120.400 0.046 0.000 2.365 63 K HA 0.084 4.404 4.320 -0.000 0.000 0.199 63 K C 0.386 176.990 176.600 0.007 0.000 1.045 63 K CA 0.742 57.040 56.287 0.019 0.000 0.962 63 K CB -0.025 32.477 32.500 0.003 0.000 0.759 63 K HN 0.435 nan 8.250 nan 0.000 0.469 64 D N 0.206 120.611 120.400 0.008 0.000 2.396 64 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 64 D C -2.160 174.152 176.300 0.020 0.000 1.121 64 D CA -2.317 51.676 54.000 -0.010 0.000 0.853 64 D CB 1.641 42.407 40.800 -0.056 0.000 1.043 64 D HN -0.147 nan 8.370 nan 0.000 0.500 65 P HA -0.112 nan 4.420 nan 0.000 0.215 65 P C 1.165 178.492 177.300 0.045 0.000 1.157 65 P CA 0.718 63.838 63.100 0.034 0.000 0.863 65 P CB 0.491 32.205 31.700 0.022 0.000 0.787 66 E N -0.495 119.720 120.200 0.026 0.000 2.160 66 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 66 E C 2.046 178.694 176.600 0.080 0.000 0.991 66 E CA 1.025 57.446 56.400 0.036 0.000 0.810 66 E CB -0.706 28.994 29.700 0.000 0.000 0.742 66 E HN 0.307 nan 8.360 nan 0.000 0.466 67 L N 0.524 121.788 121.223 0.069 0.000 2.044 67 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 67 L C 2.198 179.258 176.870 0.317 0.000 1.075 67 L CA 1.432 56.384 54.840 0.187 0.000 0.747 67 L CB -0.349 41.729 42.059 0.032 0.000 0.903 67 L HN 0.053 nan 8.230 nan 0.000 0.435 68 S N -1.557 114.266 115.700 0.205 0.000 2.634 68 S HA 0.035 4.505 4.470 -0.000 0.000 0.221 68 S C 1.397 176.078 174.600 0.135 0.000 0.952 68 S CA -0.111 58.201 58.200 0.186 0.000 0.930 68 S CB -0.001 63.293 63.200 0.157 0.000 0.780 68 S HN 0.214 nan 8.310 nan 0.000 0.498 69 K N 1.395 121.871 120.400 0.125 0.000 2.487 69 K HA 0.237 4.557 4.320 -0.000 0.000 0.192 69 K C 0.836 177.490 176.600 0.091 0.000 1.027 69 K CA 0.213 56.556 56.287 0.093 0.000 1.054 69 K CB 0.062 32.607 32.500 0.076 0.000 0.824 69 K HN 0.230 nan 8.250 nan 0.000 0.510 70 N N -0.216 118.551 118.700 0.110 0.000 2.282 70 N HA 0.085 4.825 4.740 -0.000 0.000 0.185 70 N C -0.276 175.277 175.510 0.071 0.000 1.099 70 N CA 0.200 53.301 53.050 0.085 0.000 0.878 70 N CB 0.495 39.033 38.487 0.085 0.000 0.993 70 N HN 0.047 nan 8.380 nan 0.000 0.481 71 L N 2.263 123.538 121.223 0.087 0.000 2.350 71 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 71 L C 0.383 177.293 176.870 0.067 0.000 1.099 71 L CA -0.992 53.897 54.840 0.081 0.000 0.808 71 L CB 0.469 42.589 42.059 0.101 0.000 1.149 71 L HN 0.103 nan 8.230 nan 0.000 0.442 72 N N 3.140 121.874 118.700 0.056 0.000 2.340 72 N HA 0.068 4.808 4.740 -0.000 0.000 0.236 72 N C -2.155 173.382 175.510 0.044 0.000 1.296 72 N CA -1.600 51.474 53.050 0.041 0.000 0.896 72 N CB -0.284 38.219 38.487 0.026 0.000 1.127 72 N HN 0.223 nan 8.380 nan 0.000 0.442 73 P HA -0.198 nan 4.420 nan 0.000 0.217 73 P C 1.455 178.777 177.300 0.037 0.000 1.148 73 P CA 1.577 64.697 63.100 0.033 0.000 0.828 73 P CB 0.053 31.766 31.700 0.021 0.000 0.783 74 S N -0.845 114.873 115.700 0.029 0.000 2.359 74 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 74 S C 1.752 176.396 174.600 0.074 0.000 1.035 74 S CA 1.869 60.088 58.200 0.032 0.000 1.018 74 S CB -1.092 62.106 63.200 -0.003 0.000 0.876 74 S HN 0.214 nan 8.310 nan 0.000 0.448 75 N N -0.136 118.616 118.700 0.086 0.000 2.424 75 N HA 0.106 4.846 4.740 -0.000 0.000 0.178 75 N C 1.789 177.350 175.510 0.085 0.000 1.060 75 N CA 0.220 53.330 53.050 0.100 0.000 0.901 75 N CB 0.077 38.628 38.487 0.106 0.000 0.979 75 N HN 0.372 nan 8.380 nan 0.000 0.451 76 K N 0.681 121.130 120.400 0.082 0.000 2.032 76 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 76 K C 2.177 178.828 176.600 0.085 0.000 1.048 76 K CA 1.109 57.447 56.287 0.084 0.000 0.927 76 K CB -0.230 32.313 32.500 0.071 0.000 0.712 76 K HN 0.005 nan 8.250 nan 0.000 0.441 77 S N 0.452 116.200 115.700 0.079 0.000 2.368 77 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 77 S C 2.010 176.678 174.600 0.112 0.000 1.030 77 S CA 1.684 59.934 58.200 0.085 0.000 0.999 77 S CB -0.167 63.077 63.200 0.073 0.000 0.844 77 S HN 0.224 nan 8.310 nan 0.000 0.459 78 S N 1.050 116.818 115.700 0.114 0.000 2.378 78 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 78 S C 2.004 176.686 174.600 0.136 0.000 1.037 78 S CA 1.926 60.209 58.200 0.139 0.000 1.069 78 S CB -0.922 62.310 63.200 0.054 0.000 1.006 78 S HN 0.722 nan 8.310 nan 0.000 0.423 79 V N 0.003 119.972 119.914 0.091 0.000 2.913 79 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 79 V C 1.607 177.790 176.094 0.149 0.000 1.098 79 V CA 1.694 64.084 62.300 0.149 0.000 1.121 79 V CB -0.890 31.072 31.823 0.233 0.000 0.714 79 V HN 0.326 nan 8.190 nan 0.000 0.487 80 S N 0.204 115.974 115.700 0.116 0.000 2.607 80 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 80 S C 1.252 175.894 174.600 0.072 0.000 0.969 80 S CA 0.762 59.016 58.200 0.089 0.000 0.927 80 S CB -0.232 63.016 63.200 0.079 0.000 0.772 80 S HN 0.775 nan 8.310 nan 0.000 0.533 81 K N -0.125 120.319 120.400 0.074 0.000 2.589 81 K HA 0.262 4.582 4.320 -0.000 0.000 0.198 81 K C 0.691 177.202 176.600 -0.147 0.000 1.114 81 K CA 0.185 56.480 56.287 0.014 0.000 1.070 81 K CB 1.166 33.734 32.500 0.114 0.000 0.860 81 K HN 0.216 nan 8.250 nan 0.000 0.536 82 G N 1.563 110.339 108.800 -0.040 0.000 2.176 82 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 82 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 82 G C -0.525 174.312 174.900 -0.104 0.000 1.024 82 G CA 0.209 45.291 45.100 -0.029 0.000 0.755 82 G HN 0.241 nan 8.290 nan 0.000 0.507 83 Y N 0.442 120.750 120.300 0.013 0.000 2.342 83 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 83 Y C 0.925 176.498 175.900 -0.544 0.000 1.067 83 Y CA -0.642 57.371 58.100 -0.145 0.000 1.128 83 Y CB 1.797 40.180 38.460 -0.129 0.000 1.200 83 Y HN 0.172 nan 8.280 nan 0.000 0.464 84 S N 5.441 120.783 115.700 -0.595 0.000 2.549 84 S HA 0.253 4.723 4.470 -0.000 0.000 0.286 84 S C -2.361 171.748 174.600 -0.818 0.000 1.314 84 S CA -1.100 56.341 58.200 -1.265 0.000 1.062 84 S CB 0.175 63.080 63.200 -0.493 0.000 0.865 84 S HN 0.392 nan 8.310 nan 0.000 0.498 85 P HA 0.338 nan 4.420 nan 0.000 0.278 85 P C -0.940 176.130 177.300 -0.384 0.000 1.266 85 P CA -0.646 62.224 63.100 -0.383 0.000 0.807 85 P CB 0.305 31.916 31.700 -0.147 0.000 1.094 86 F N -0.018 119.818 119.950 -0.191 0.000 2.420 86 F HA 0.215 4.742 4.527 -0.000 0.000 0.352 86 F C 1.781 177.365 175.800 -0.360 0.000 1.108 86 F CA 0.113 57.958 58.000 -0.259 0.000 1.162 86 F CB 0.381 39.281 39.000 -0.167 0.000 1.118 86 F HN 0.225 nan 8.300 nan 0.000 0.510 87 T N 1.620 115.917 114.554 -0.428 0.000 2.766 87 T HA 0.333 4.683 4.350 -0.000 0.000 0.295 87 T C -2.583 172.031 174.700 -0.143 0.000 1.024 87 T CA -1.823 59.984 62.100 -0.488 0.000 1.018 87 T CB 0.619 69.140 68.868 -0.577 0.000 1.002 87 T HN 0.193 nan 8.240 nan 0.000 0.532 88 P HA 0.255 nan 4.420 nan 0.000 0.271 88 P C 0.564 177.837 177.300 -0.046 0.000 1.216 88 P CA -0.509 62.568 63.100 -0.038 0.000 0.771 88 P CB 0.570 32.262 31.700 -0.013 0.000 0.864 89 K N 4.289 124.665 120.400 -0.040 0.000 2.184 89 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 89 K C 1.228 177.808 176.600 -0.033 0.000 1.048 89 K CA 2.323 58.587 56.287 -0.039 0.000 0.931 89 K CB -0.724 31.751 32.500 -0.041 0.000 0.718 89 K HN 0.533 nan 8.250 nan 0.000 0.465 90 N N -0.680 118.003 118.700 -0.028 0.000 2.398 90 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 90 N C 0.542 176.040 175.510 -0.021 0.000 1.122 90 N CA 0.537 53.574 53.050 -0.021 0.000 0.866 90 N CB 0.280 38.759 38.487 -0.014 0.000 0.970 90 N HN 0.209 nan 8.380 nan 0.000 0.462 91 Q N 0.017 119.798 119.800 -0.032 0.000 2.194 91 Q HA 0.214 4.554 4.340 -0.000 0.000 0.214 91 Q C -0.374 175.596 176.000 -0.050 0.000 0.838 91 Q CA 0.083 55.866 55.803 -0.033 0.000 0.972 91 Q CB 0.803 29.520 28.738 -0.035 0.000 1.131 91 Q HN 0.633 nan 8.270 nan 0.000 0.498 92 Q N 0.306 120.077 119.800 -0.049 0.000 2.226 92 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 92 Q C -0.554 175.425 176.000 -0.035 0.000 0.962 92 Q CA -0.629 55.145 55.803 -0.047 0.000 0.887 92 Q CB 2.309 31.025 28.738 -0.037 0.000 1.282 92 Q HN -0.149 nan 8.270 nan 0.000 0.449 93 V N 1.377 121.269 119.914 -0.037 0.000 2.378 93 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 93 V C 0.886 176.960 176.094 -0.033 0.000 1.016 93 V CA 0.004 62.284 62.300 -0.034 0.000 0.840 93 V CB 0.259 32.057 31.823 -0.041 0.000 0.994 93 V HN 1.085 nan 8.190 nan 0.000 0.431 94 G N 4.762 113.546 108.800 -0.027 0.000 2.672 94 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.324 94 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.324 94 G C 0.964 175.852 174.900 -0.020 0.000 1.286 94 G CA 0.453 45.538 45.100 -0.024 0.000 1.004 94 G HN 1.659 nan 8.290 nan 0.000 0.548 95 G N 0.127 108.916 108.800 -0.019 0.000 3.332 95 G HA2 0.431 4.391 3.960 -0.000 0.000 0.242 95 G HA3 0.431 4.391 3.960 -0.000 0.000 0.242 95 G C 0.644 175.535 174.900 -0.015 0.000 1.276 95 G CA 0.489 45.582 45.100 -0.011 0.000 0.988 95 G HN 0.576 nan 8.290 nan 0.000 0.517 96 R N -0.146 120.339 120.500 -0.026 0.000 2.360 96 R HA 0.507 4.847 4.340 -0.000 0.000 0.318 96 R C 0.237 176.512 176.300 -0.042 0.000 0.950 96 R CA -0.340 55.736 56.100 -0.040 0.000 0.837 96 R CB 1.298 31.566 30.300 -0.054 0.000 1.165 96 R HN 0.070 nan 8.270 nan 0.000 0.458 97 K N 0.836 121.203 120.400 -0.056 0.000 2.562 97 K HA 0.113 4.433 4.320 -0.000 0.000 0.218 97 K C -0.097 176.408 176.600 -0.159 0.000 1.374 97 K CA 0.016 56.294 56.287 -0.016 0.000 0.996 97 K CB 1.453 34.063 32.500 0.185 0.000 1.127 97 K HN 0.366 nan 8.250 nan 0.000 0.603 98 V N -1.253 118.490 119.914 -0.285 0.000 2.881 98 V HA 0.484 4.604 4.120 -0.000 0.000 0.316 98 V C -0.298 175.644 176.094 -0.254 0.000 1.070 98 V CA -1.217 60.827 62.300 -0.427 0.000 0.976 98 V CB 0.641 32.155 31.823 -0.514 0.000 1.038 98 V HN 0.032 nan 8.190 nan 0.000 0.446 99 Y N 1.046 121.281 120.300 -0.110 0.000 2.712 99 Y HA 0.261 4.810 4.550 -0.000 0.000 0.333 99 Y C 0.934 176.943 175.900 0.181 0.000 1.225 99 Y CA 0.557 58.689 58.100 0.052 0.000 1.499 99 Y CB 0.242 38.771 38.460 0.115 0.000 1.288 99 Y HN 0.684 nan 8.280 nan 0.000 0.575 100 E N 3.144 123.573 120.200 0.383 0.000 2.195 100 E HA 0.388 4.738 4.350 -0.000 0.000 0.271 100 E C -1.177 175.646 176.600 0.372 0.000 0.923 100 E CA -0.827 55.795 56.400 0.371 0.000 0.790 100 E CB 1.477 31.401 29.700 0.374 0.000 1.155 100 E HN 0.470 nan 8.360 nan 0.000 0.402 101 L N 3.659 125.103 121.223 0.368 0.000 2.302 101 L HA 0.190 4.530 4.340 -0.000 0.000 0.285 101 L C 0.246 177.226 176.870 0.183 0.000 1.090 101 L CA -0.343 54.680 54.840 0.305 0.000 0.866 101 L CB -0.199 42.111 42.059 0.418 0.000 1.244 101 L HN 0.439 nan 8.230 nan 0.000 0.435 102 H N 3.773 122.839 119.070 -0.007 0.000 2.527 102 H HA 0.411 4.967 4.556 -0.000 0.000 0.321 102 H C -0.530 174.714 175.328 -0.139 0.000 1.087 102 H CA -0.789 55.139 56.048 -0.199 0.000 1.337 102 H CB 1.813 31.285 29.762 -0.482 0.000 1.440 102 H HN 0.624 nan 8.280 nan 0.000 0.490 103 A N 4.936 127.268 122.820 -0.813 0.000 2.410 103 A HA -0.007 4.313 4.320 -0.000 0.000 0.292 103 A C 1.152 178.221 177.584 -0.858 0.000 1.232 103 A CA -0.075 51.576 52.037 -0.642 0.000 0.893 103 A CB -0.293 18.447 19.000 -0.434 0.000 1.131 103 A HN 1.009 nan 8.150 nan 0.000 0.530 104 D N 2.317 122.444 120.400 -0.455 0.000 2.242 104 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 104 D C 1.019 177.243 176.300 -0.125 0.000 1.005 104 D CA 1.926 55.816 54.000 -0.184 0.000 0.856 104 D CB 0.096 40.857 40.800 -0.066 0.000 1.001 104 D HN 0.629 nan 8.370 nan 0.000 0.452 105 K N 0.118 120.451 120.400 -0.112 0.000 2.234 105 K HA 0.256 4.576 4.320 -0.000 0.000 0.282 105 K C -2.529 174.010 176.600 -0.101 0.000 1.039 105 K CA -1.831 54.411 56.287 -0.076 0.000 0.928 105 K CB 1.403 33.871 32.500 -0.054 0.000 1.039 105 K HN -0.047 nan 8.250 nan 0.000 0.470 106 P HA -0.000 nan 4.420 nan 0.000 0.270 106 P C 0.322 177.581 177.300 -0.068 0.000 1.223 106 P CA 0.044 63.109 63.100 -0.058 0.000 0.785 106 P CB 0.540 32.235 31.700 -0.010 0.000 0.923 107 I N 0.752 121.274 120.570 -0.079 0.000 2.439 107 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 107 I C 2.078 178.166 176.117 -0.049 0.000 1.139 107 I CA 1.728 62.979 61.300 -0.082 0.000 1.438 107 I CB -0.458 37.474 38.000 -0.112 0.000 1.085 107 I HN 0.364 nan 8.210 nan 0.000 0.427 108 S N -0.058 115.622 115.700 -0.033 0.000 2.515 108 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 108 S C 1.645 176.235 174.600 -0.017 0.000 0.987 108 S CA 0.508 58.696 58.200 -0.020 0.000 0.936 108 S CB -0.078 63.115 63.200 -0.010 0.000 0.766 108 S HN 0.424 nan 8.310 nan 0.000 0.528 109 Q N 0.312 120.100 119.800 -0.021 0.000 2.247 109 Q HA 0.335 4.675 4.340 -0.000 0.000 0.211 109 Q C 1.213 177.201 176.000 -0.020 0.000 0.861 109 Q CA 0.667 56.459 55.803 -0.018 0.000 0.949 109 Q CB 0.829 29.557 28.738 -0.017 0.000 1.115 109 Q HN 0.762 nan 8.270 nan 0.000 0.507 110 G N 0.319 109.104 108.800 -0.025 0.000 2.164 110 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.154 110 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.154 110 G C 0.305 175.187 174.900 -0.031 0.000 1.014 110 G CA -0.406 44.681 45.100 -0.023 0.000 0.683 110 G HN 0.446 nan 8.290 nan 0.000 0.500 111 G N 0.208 108.980 108.800 -0.047 0.000 2.353 111 G HA2 0.543 4.503 3.960 -0.000 0.000 0.284 111 G HA3 0.543 4.503 3.960 -0.000 0.000 0.284 111 G C -0.040 174.817 174.900 -0.072 0.000 1.172 111 G CA -0.259 44.803 45.100 -0.063 0.000 0.854 111 G HN 0.306 nan 8.290 nan 0.000 0.485 112 E N 1.530 121.694 120.200 -0.059 0.000 2.313 112 E HA 0.124 4.474 4.350 -0.000 0.000 0.272 112 E C 0.998 177.537 176.600 -0.101 0.000 1.038 112 E CA -0.685 55.685 56.400 -0.050 0.000 0.863 112 E CB 2.150 31.849 29.700 -0.002 0.000 1.060 112 E HN 0.206 nan 8.360 nan 0.000 0.402 113 V N 1.991 121.826 119.914 -0.132 0.000 2.427 113 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 113 V C 0.782 176.622 176.094 -0.423 0.000 1.051 113 V CA 1.564 63.666 62.300 -0.331 0.000 1.048 113 V CB -0.494 31.067 31.823 -0.436 0.000 0.666 113 V HN 0.610 nan 8.190 nan 0.000 0.456 114 Y N -0.500 119.710 120.300 -0.150 0.000 2.774 114 Y HA 0.448 4.998 4.550 -0.000 0.000 0.305 114 Y C 0.147 175.924 175.900 -0.206 0.000 1.067 114 Y CA -1.125 56.766 58.100 -0.347 0.000 1.304 114 Y CB 0.147 38.467 38.460 -0.234 0.000 1.209 114 Y HN 0.138 nan 8.280 nan 0.000 0.543 115 D N 0.625 120.999 120.400 -0.043 0.000 2.359 115 D HA 0.213 4.853 4.640 -0.000 0.000 0.230 115 D C 0.725 177.029 176.300 0.006 0.000 1.118 115 D CA -0.129 53.873 54.000 0.002 0.000 0.844 115 D CB 0.913 41.707 40.800 -0.009 0.000 1.059 115 D HN 0.276 nan 8.370 nan 0.000 0.493 116 M N 1.814 121.452 119.600 0.063 0.000 2.659 116 M HA 0.004 4.484 4.480 -0.000 0.000 0.243 116 M C 0.433 176.765 176.300 0.054 0.000 1.111 116 M CA 0.456 55.816 55.300 0.099 0.000 1.070 116 M CB 0.349 33.042 32.600 0.155 0.000 1.525 116 M HN 0.290 nan 8.290 nan 0.000 0.517 117 D N -0.031 120.387 120.400 0.030 0.000 2.301 117 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 117 D C 1.155 177.455 176.300 0.001 0.000 0.979 117 D CA 0.860 54.870 54.000 0.016 0.000 0.874 117 D CB -0.140 40.667 40.800 0.012 0.000 0.968 117 D HN 0.260 nan 8.370 nan 0.000 0.510 118 N N 0.178 118.868 118.700 -0.017 0.000 2.314 118 N HA 0.103 4.843 4.740 -0.000 0.000 0.200 118 N C -0.671 174.792 175.510 -0.078 0.000 1.135 118 N CA 0.111 53.132 53.050 -0.049 0.000 0.835 118 N CB 0.158 38.605 38.487 -0.067 0.000 0.989 118 N HN 0.036 nan 8.380 nan 0.000 0.478 119 I N 1.371 121.923 120.570 -0.031 0.000 2.418 119 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 119 I C -0.577 175.560 176.117 0.034 0.000 1.008 119 I CA -0.911 60.378 61.300 -0.017 0.000 1.104 119 I CB 1.286 39.317 38.000 0.052 0.000 1.264 119 I HN -0.123 nan 8.210 nan 0.000 0.438 120 R N 5.646 126.174 120.500 0.045 0.000 2.637 120 R HA 0.550 4.890 4.340 -0.000 0.000 0.291 120 R C -0.954 175.431 176.300 0.142 0.000 0.963 120 R CA -1.012 55.150 56.100 0.104 0.000 0.901 120 R CB 1.748 32.124 30.300 0.127 0.000 1.160 120 R HN 0.246 nan 8.270 nan 0.000 0.457 121 V N 2.863 122.868 119.914 0.152 0.000 2.508 121 V HA 0.201 4.321 4.120 -0.000 0.000 0.281 121 V C 0.785 176.976 176.094 0.161 0.000 1.041 121 V CA 0.074 62.478 62.300 0.175 0.000 1.016 121 V CB 0.740 32.653 31.823 0.150 0.000 0.984 121 V HN 0.957 nan 8.190 nan 0.000 0.478 122 T N 0.731 115.411 114.554 0.209 0.000 2.916 122 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 122 T C -0.108 174.768 174.700 0.293 0.000 1.055 122 T CA -0.504 61.708 62.100 0.187 0.000 1.009 122 T CB 1.820 70.739 68.868 0.086 0.000 1.118 122 T HN 0.746 nan 8.240 nan 0.000 0.497 123 T N -0.582 114.116 114.554 0.240 0.000 2.913 123 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 123 T C -1.846 172.913 174.700 0.098 0.000 1.008 123 T CA -1.706 60.480 62.100 0.144 0.000 1.067 123 T CB 0.673 69.582 68.868 0.068 0.000 0.996 123 T HN 0.288 nan 8.240 nan 0.000 0.513 124 P HA -0.137 nan 4.420 nan 0.000 0.215 124 P C 1.564 178.873 177.300 0.014 0.000 1.163 124 P CA 1.298 64.409 63.100 0.017 0.000 0.894 124 P CB 0.037 31.715 31.700 -0.037 0.000 0.791 125 K N -0.703 119.698 120.400 0.002 0.000 2.059 125 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 125 K C 2.338 178.952 176.600 0.022 0.000 1.050 125 K CA 1.696 57.985 56.287 0.003 0.000 0.927 125 K CB -0.253 32.247 32.500 -0.001 0.000 0.714 125 K HN -0.211 nan 8.250 nan 0.000 0.447 126 R N -0.146 120.379 120.500 0.041 0.000 2.062 126 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 126 R C 2.140 178.469 176.300 0.047 0.000 1.128 126 R CA 2.215 58.339 56.100 0.040 0.000 0.960 126 R CB -0.898 29.429 30.300 0.045 0.000 0.855 126 R HN 0.547 nan 8.270 nan 0.000 0.432 127 H N -0.629 118.397 119.070 -0.073 0.000 2.353 127 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 127 H C 1.551 176.814 175.328 -0.109 0.000 1.103 127 H CA 1.541 57.496 56.048 -0.154 0.000 1.293 127 H CB 0.160 29.869 29.762 -0.089 0.000 1.372 127 H HN 0.107 nan 8.280 nan 0.000 0.501 128 I N 1.374 121.977 120.570 0.055 0.000 2.179 128 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 128 I C 1.785 177.935 176.117 0.056 0.000 1.088 128 I CA 1.320 62.615 61.300 -0.007 0.000 1.357 128 I CB -0.999 36.975 38.000 -0.044 0.000 1.051 128 I HN 0.429 nan 8.210 nan 0.000 0.409 129 D N 0.572 120.999 120.400 0.045 0.000 2.123 129 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 129 D C 2.362 178.690 176.300 0.046 0.000 0.976 129 D CA 0.793 54.818 54.000 0.041 0.000 0.831 129 D CB -0.115 40.700 40.800 0.023 0.000 0.974 129 D HN 0.282 nan 8.370 nan 0.000 0.469 130 I N 0.454 121.041 120.570 0.030 0.000 2.300 130 I HA -0.327 3.843 4.170 -0.000 0.000 0.252 130 I C 2.245 178.389 176.117 0.046 0.000 1.119 130 I CA 1.318 62.619 61.300 0.003 0.000 1.384 130 I CB -0.101 37.838 38.000 -0.102 0.000 1.062 130 I HN 0.096 nan 8.210 nan 0.000 0.426 131 H N 0.055 119.126 119.070 0.002 0.000 2.370 131 H HA 0.160 4.715 4.556 -0.000 0.000 0.304 131 H C 1.415 176.754 175.328 0.017 0.000 1.055 131 H CA 0.354 56.420 56.048 0.030 0.000 1.373 131 H CB 0.339 30.139 29.762 0.063 0.000 1.423 131 H HN 0.055 nan 8.280 nan 0.000 0.533 132 R N 0.000 120.600 120.500 0.167 0.000 2.786 132 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 132 R CA 0.000 56.158 56.100 0.096 0.000 0.921 132 R CB 0.000 30.342 30.300 0.070 0.000 0.687 132 R HN 0.000 nan 8.270 nan 0.000 0.535