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 2i5d_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMAASLVGKK IVFVTGNAKK LEEVVQILGD KFPCTLVAQK IDLPEYQGEP DATA SEQUENCE DEISIQKCQE AVRQVQGPVL VEDTCLCFNA LGGLPGPYIK WFLEKLKPEG DATA SEQUENCE LHQLLAGFED KSAYALCTFA LSTGDPSQPV RLFRGRTSGR IVAPRGCQDF DATA SEQUENCE GWDPCFQPDG YEQTYAEMPK AEKNAVSHRF RALLELQEYF GSLAA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.321 175.328 -0.011 0.000 0.993 0 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 0 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 1 M N 1.636 121.256 119.600 0.034 0.000 2.073 1 M HA 0.007 4.523 4.480 0.060 0.000 0.258 1 M C 2.647 178.954 176.300 0.012 0.000 1.070 1 M CA 3.078 58.426 55.300 0.081 0.000 1.103 1 M CB -0.380 32.333 32.600 0.188 0.000 1.321 1 M HN 0.669 nan 8.290 nan 0.000 0.405 2 A N 0.304 122.982 122.820 -0.237 0.000 1.859 2 A HA -0.157 4.199 4.320 0.060 0.000 0.217 2 A C 2.396 179.909 177.584 -0.118 0.000 1.198 2 A CA 2.640 54.328 52.037 -0.582 0.000 0.629 2 A CB -1.640 16.611 19.000 -1.248 0.000 0.830 2 A HN 0.738 nan 8.150 nan 0.000 0.446 3 A N -0.009 122.730 122.820 -0.135 0.000 1.908 3 A HA -0.127 4.229 4.320 0.060 0.000 0.218 3 A C 2.510 180.095 177.584 0.002 0.000 1.181 3 A CA 2.624 54.629 52.037 -0.053 0.000 0.627 3 A CB -1.089 17.871 19.000 -0.066 0.000 0.818 3 A HN 1.214 nan 8.150 nan 0.000 0.445 4 S N -0.623 115.085 115.700 0.013 0.000 2.474 4 S HA 0.024 4.530 4.470 0.060 0.000 0.235 4 S C 1.523 176.161 174.600 0.065 0.000 0.997 4 S CA 1.306 59.526 58.200 0.035 0.000 0.949 4 S CB -0.426 62.796 63.200 0.037 0.000 0.766 4 S HN 0.451 nan 8.310 nan 0.000 0.517 5 L N 1.332 122.627 121.223 0.120 0.000 2.585 5 L HA 0.316 4.693 4.340 0.060 0.000 0.226 5 L C 0.125 177.031 176.870 0.060 0.000 1.113 5 L CA -0.278 54.651 54.840 0.148 0.000 0.876 5 L CB 0.221 42.468 42.059 0.313 0.000 1.072 5 L HN 0.134 nan 8.230 nan 0.000 0.468 6 V N 1.649 121.589 119.914 0.043 0.000 2.509 6 V HA 0.080 4.236 4.120 0.060 0.000 0.297 6 V C 1.431 177.490 176.094 -0.059 0.000 1.014 6 V CA 1.386 63.657 62.300 -0.047 0.000 1.127 6 V CB 0.062 31.864 31.823 -0.033 0.000 0.925 6 V HN 0.678 nan 8.190 nan 0.000 0.480 7 G N 3.917 112.658 108.800 -0.098 0.000 2.179 7 G HA2 -0.204 3.792 3.960 0.060 0.000 0.260 7 G HA3 -0.204 3.792 3.960 0.060 0.000 0.260 7 G C 0.236 175.107 174.900 -0.047 0.000 0.977 7 G CA 0.021 45.080 45.100 -0.069 0.000 0.641 7 G HN 0.551 nan 8.290 nan 0.000 0.533 8 K N 0.431 120.805 120.400 -0.043 0.000 2.095 8 K HA 0.450 4.806 4.320 0.060 0.000 0.252 8 K C 0.345 176.940 176.600 -0.009 0.000 0.977 8 K CA -0.821 55.459 56.287 -0.011 0.000 0.900 8 K CB 1.527 34.037 32.500 0.017 0.000 1.060 8 K HN 0.308 nan 8.250 nan 0.000 0.449 9 K N 2.349 122.757 120.400 0.014 0.000 2.368 9 K HA 0.197 4.554 4.320 0.060 0.000 0.282 9 K C -0.580 176.052 176.600 0.053 0.000 1.035 9 K CA -0.098 56.206 56.287 0.029 0.000 0.973 9 K CB 0.304 32.824 32.500 0.033 0.000 0.957 9 K HN 0.466 nan 8.250 nan 0.000 0.474 10 I N 4.616 125.228 120.570 0.070 0.000 2.406 10 I HA 0.161 4.367 4.170 0.060 0.000 0.290 10 I C -0.474 175.720 176.117 0.128 0.000 0.999 10 I CA -1.298 60.068 61.300 0.109 0.000 1.124 10 I CB 2.054 40.133 38.000 0.132 0.000 1.289 10 I HN 0.312 nan 8.210 nan 0.000 0.441 11 V N 6.559 126.554 119.914 0.136 0.000 2.455 11 V HA 0.099 4.255 4.120 0.060 0.000 0.273 11 V C -0.256 175.975 176.094 0.229 0.000 1.045 11 V CA -0.159 62.227 62.300 0.143 0.000 0.976 11 V CB 0.832 32.715 31.823 0.100 0.000 0.993 11 V HN 0.379 nan 8.190 nan 0.000 0.475 12 F N 6.522 126.504 119.950 0.054 0.000 2.391 12 F HA 0.484 5.048 4.527 0.062 0.000 0.359 12 F C 0.124 175.956 175.800 0.053 0.000 1.122 12 F CA -1.080 56.960 58.000 0.065 0.000 1.120 12 F CB 1.223 40.252 39.000 0.048 0.000 1.142 12 F HN 0.244 nan 8.300 nan 0.000 0.483 13 V N 6.579 126.344 119.914 -0.249 0.000 2.397 13 V HA 0.339 4.496 4.120 0.060 0.000 0.262 13 V C 0.309 176.000 176.094 -0.673 0.000 1.047 13 V CA 0.321 62.420 62.300 -0.335 0.000 1.003 13 V CB -0.085 31.657 31.823 -0.136 0.000 1.037 13 V HN 0.912 nan 8.190 nan 0.000 0.480 14 T N 2.948 117.184 114.554 -0.529 0.000 2.802 14 T HA 0.581 4.968 4.350 0.060 0.000 0.311 14 T C 0.649 175.218 174.700 -0.218 0.000 1.405 14 T CA 0.252 62.084 62.100 -0.446 0.000 1.016 14 T CB 1.881 70.390 68.868 -0.597 0.000 1.352 14 T HN 0.592 nan 8.240 nan 0.000 0.498 15 G N 1.574 110.287 108.800 -0.146 0.000 3.192 15 G HA2 0.283 4.279 3.960 0.060 0.000 0.239 15 G HA3 0.283 4.279 3.960 0.060 0.000 0.239 15 G C 0.039 174.905 174.900 -0.057 0.000 1.084 15 G CA -0.127 44.922 45.100 -0.085 0.000 0.784 15 G HN 0.881 nan 8.290 nan 0.000 0.540 16 N N -1.158 117.509 118.700 -0.055 0.000 2.310 16 N HA 0.531 5.308 4.740 0.060 0.000 0.292 16 N C 0.895 176.407 175.510 0.004 0.000 1.049 16 N CA 0.021 53.058 53.050 -0.022 0.000 0.849 16 N CB 1.826 40.302 38.487 -0.018 0.000 1.532 16 N HN -0.117 nan 8.380 nan 0.000 0.479 17 A N 2.490 125.315 122.820 0.008 0.000 1.972 17 A HA -0.136 4.220 4.320 0.060 0.000 0.219 17 A C 1.911 179.510 177.584 0.026 0.000 1.169 17 A CA 1.467 53.517 52.037 0.021 0.000 0.635 17 A CB -0.562 18.445 19.000 0.011 0.000 0.810 17 A HN 0.723 nan 8.150 nan 0.000 0.446 18 K N -0.241 120.168 120.400 0.016 0.000 2.097 18 K HA -0.086 4.270 4.320 0.060 0.000 0.205 18 K C 1.788 178.402 176.600 0.024 0.000 1.050 18 K CA 1.361 57.654 56.287 0.010 0.000 0.938 18 K CB -0.053 32.447 32.500 0.001 0.000 0.718 18 K HN 0.189 nan 8.250 nan 0.000 0.442 19 K N 0.341 120.772 120.400 0.051 0.000 2.057 19 K HA -0.054 4.302 4.320 0.060 0.000 0.206 19 K C 1.903 178.618 176.600 0.192 0.000 1.050 19 K CA 0.892 57.244 56.287 0.108 0.000 0.935 19 K CB -0.612 31.957 32.500 0.115 0.000 0.715 19 K HN 0.161 nan 8.250 nan 0.000 0.439 20 L N 1.545 122.892 121.223 0.207 0.000 2.017 20 L HA -0.156 4.220 4.340 0.060 0.000 0.208 20 L C 2.215 179.101 176.870 0.027 0.000 1.073 20 L CA 1.898 56.863 54.840 0.209 0.000 0.745 20 L CB -0.469 41.704 42.059 0.191 0.000 0.894 20 L HN 0.322 nan 8.230 nan 0.000 0.432 21 E N -0.388 119.818 120.200 0.010 0.000 2.070 21 E HA -0.305 4.082 4.350 0.060 0.000 0.197 21 E C 1.989 178.542 176.600 -0.079 0.000 1.004 21 E CA 1.878 58.257 56.400 -0.035 0.000 0.805 21 E CB -0.161 29.526 29.700 -0.021 0.000 0.744 21 E HN 0.689 nan 8.360 nan 0.000 0.451 22 E N -0.180 119.977 120.200 -0.072 0.000 2.058 22 E HA -0.197 4.189 4.350 0.060 0.000 0.194 22 E C 2.215 178.676 176.600 -0.231 0.000 0.997 22 E CA 1.583 57.910 56.400 -0.123 0.000 0.801 22 E CB 0.012 29.658 29.700 -0.091 0.000 0.746 22 E HN 0.150 nan 8.360 nan 0.000 0.450 23 V N 0.716 120.481 119.914 -0.249 0.000 2.295 23 V HA -0.229 3.927 4.120 0.060 0.000 0.246 23 V C 2.307 178.131 176.094 -0.450 0.000 1.049 23 V CA 1.335 63.376 62.300 -0.431 0.000 1.024 23 V CB -0.325 31.142 31.823 -0.594 0.000 0.648 23 V HN 0.145 nan 8.190 nan 0.000 0.447 24 V N -0.477 119.242 119.914 -0.326 0.000 2.343 24 V HA -0.325 3.831 4.120 0.060 0.000 0.247 24 V C 2.453 178.403 176.094 -0.239 0.000 1.051 24 V CA 2.069 64.201 62.300 -0.280 0.000 1.036 24 V CB -0.690 31.037 31.823 -0.161 0.000 0.654 24 V HN 0.588 nan 8.190 nan 0.000 0.451 25 Q N -0.570 119.111 119.800 -0.198 0.000 2.050 25 Q HA -0.161 4.216 4.340 0.060 0.000 0.202 25 Q C 2.268 178.149 176.000 -0.198 0.000 0.980 25 Q CA 1.849 57.559 55.803 -0.155 0.000 0.840 25 Q CB -0.243 28.429 28.738 -0.110 0.000 0.898 25 Q HN 0.590 nan 8.270 nan 0.000 0.424 26 I N 0.596 120.980 120.570 -0.310 0.000 2.226 26 I HA -0.296 3.911 4.170 0.060 0.000 0.245 26 I C 2.101 178.011 176.117 -0.346 0.000 1.100 26 I CA 1.089 62.152 61.300 -0.396 0.000 1.374 26 I CB -0.239 37.331 38.000 -0.718 0.000 1.057 26 I HN 0.190 nan 8.210 nan 0.000 0.413 27 L N 0.388 121.353 121.223 -0.430 0.000 2.201 27 L HA 0.023 4.400 4.340 0.060 0.000 0.212 27 L C 1.218 177.962 176.870 -0.211 0.000 1.105 27 L CA 0.658 55.229 54.840 -0.447 0.000 0.775 27 L CB -1.064 40.481 42.059 -0.857 0.000 0.913 27 L HN 0.528 nan 8.230 nan 0.000 0.440 28 G N 0.114 108.817 108.800 -0.163 0.000 2.781 28 G HA2 -0.304 3.692 3.960 0.060 0.000 0.683 28 G HA3 -0.304 3.692 3.960 0.060 0.000 0.683 28 G C -0.137 174.748 174.900 -0.024 0.000 1.390 28 G CA -0.038 45.019 45.100 -0.072 0.000 0.850 28 G HN 0.242 nan 8.290 nan 0.000 0.557 29 D N -0.482 119.909 120.400 -0.015 0.000 2.349 29 D HA 0.099 4.775 4.640 0.060 0.000 0.224 29 D C 2.034 178.335 176.300 0.002 0.000 1.029 29 D CA 1.075 55.071 54.000 -0.007 0.000 0.879 29 D CB 0.003 40.794 40.800 -0.014 0.000 0.906 29 D HN 0.441 nan 8.370 nan 0.000 0.528 30 K N -0.629 119.779 120.400 0.014 0.000 2.374 30 K HA 0.038 4.394 4.320 0.060 0.000 0.196 30 K C 0.076 176.676 176.600 -0.000 0.000 1.023 30 K CA -0.430 55.857 56.287 0.001 0.000 1.103 30 K CB 0.313 32.814 32.500 0.002 0.000 0.848 30 K HN 0.110 nan 8.250 nan 0.000 0.528 31 F N 4.357 124.228 119.950 -0.132 0.000 2.557 31 F HA 0.016 4.578 4.527 0.059 0.000 0.384 31 F C -1.552 174.114 175.800 -0.222 0.000 1.057 31 F CA -2.046 55.832 58.000 -0.204 0.000 1.169 31 F CB 0.856 39.703 39.000 -0.255 0.000 1.070 31 F HN -0.029 nan 8.300 nan 0.000 0.554 32 P HA 0.139 nan 4.420 nan 0.000 0.256 32 P C -0.751 176.231 177.300 -0.531 0.000 1.384 32 P CA 0.204 63.000 63.100 -0.506 0.000 0.879 32 P CB -0.228 31.259 31.700 -0.356 0.000 1.403 33 C N -1.238 117.628 119.300 -0.723 0.000 2.667 33 C HA 0.547 5.043 4.460 0.060 0.000 0.323 33 C C 0.356 175.282 174.990 -0.107 0.000 1.214 33 C CA -0.265 58.514 59.018 -0.398 0.000 1.721 33 C CB 1.627 29.059 27.740 -0.514 0.000 2.275 33 C HN 0.057 nan 8.230 nan 0.000 0.491 34 T N 2.905 117.431 114.554 -0.046 0.000 2.738 34 T HA 0.424 4.810 4.350 0.060 0.000 0.298 34 T C -0.267 174.455 174.700 0.037 0.000 0.962 34 T CA -0.026 62.077 62.100 0.005 0.000 0.972 34 T CB 0.024 68.890 68.868 -0.003 0.000 0.928 34 T HN 0.354 nan 8.240 nan 0.000 0.474 35 L N 3.820 125.070 121.223 0.046 0.000 2.305 35 L HA 0.560 4.936 4.340 0.060 0.000 0.281 35 L C -0.306 176.604 176.870 0.066 0.000 1.085 35 L CA -0.781 54.091 54.840 0.054 0.000 0.813 35 L CB 1.009 43.057 42.059 -0.018 0.000 1.157 35 L HN 0.317 nan 8.230 nan 0.000 0.436 36 V N 2.864 122.837 119.914 0.098 0.000 2.483 36 V HA 0.480 4.637 4.120 0.060 0.000 0.297 36 V C 0.301 176.465 176.094 0.117 0.000 1.027 36 V CA -0.763 61.589 62.300 0.087 0.000 0.855 36 V CB 1.711 33.571 31.823 0.061 0.000 0.995 36 V HN 0.864 nan 8.190 nan 0.000 0.424 37 A N 4.529 127.411 122.820 0.104 0.000 2.450 37 A HA 0.618 4.974 4.320 0.060 0.000 0.255 37 A C -0.154 177.440 177.584 0.017 0.000 1.096 37 A CA 0.040 52.119 52.037 0.070 0.000 0.778 37 A CB 0.473 19.506 19.000 0.054 0.000 1.031 37 A HN 0.853 nan 8.150 nan 0.000 0.494 38 Q N 1.039 120.826 119.800 -0.022 0.000 2.309 38 Q HA 0.417 4.793 4.340 0.060 0.000 0.273 38 Q C -1.173 174.790 176.000 -0.063 0.000 1.040 38 Q CA -0.862 54.926 55.803 -0.025 0.000 0.834 38 Q CB 1.605 30.344 28.738 0.001 0.000 1.345 38 Q HN 0.587 nan 8.270 nan 0.000 0.414 39 K N 4.376 124.744 120.400 -0.053 0.000 2.292 39 K HA 0.297 4.653 4.320 0.060 0.000 0.290 39 K C -1.017 175.561 176.600 -0.038 0.000 1.083 39 K CA -0.032 56.219 56.287 -0.060 0.000 0.918 39 K CB 0.207 32.677 32.500 -0.050 0.000 1.089 39 K HN 0.447 nan 8.250 nan 0.000 0.473 40 I N 3.174 123.720 120.570 -0.040 0.000 2.404 40 I HA 0.151 4.357 4.170 0.060 0.000 0.293 40 I C -0.295 175.812 176.117 -0.017 0.000 0.992 40 I CA -0.926 60.364 61.300 -0.016 0.000 1.149 40 I CB 1.530 39.528 38.000 -0.004 0.000 1.315 40 I HN 0.656 nan 8.210 nan 0.000 0.446 41 D N 7.120 127.515 120.400 -0.008 0.000 2.336 41 D HA 0.413 5.089 4.640 0.060 0.000 0.249 41 D C -0.865 175.434 176.300 -0.002 0.000 1.213 41 D CA 0.136 54.131 54.000 -0.009 0.000 0.870 41 D CB 0.440 41.236 40.800 -0.007 0.000 1.076 41 D HN 0.311 nan 8.370 nan 0.000 0.483 42 L N 5.121 126.339 121.223 -0.009 0.000 2.365 42 L HA 0.531 4.907 4.340 0.060 0.000 0.273 42 L C -2.030 174.803 176.870 -0.061 0.000 1.000 42 L CA -2.133 52.707 54.840 0.000 0.000 0.819 42 L CB 1.930 44.010 42.059 0.035 0.000 1.284 42 L HN 0.318 nan 8.230 nan 0.000 0.418 43 P HA 0.120 nan 4.420 nan 0.000 0.272 43 P C -0.982 176.064 177.300 -0.424 0.000 1.223 43 P CA -0.393 62.497 63.100 -0.349 0.000 0.784 43 P CB 0.593 31.918 31.700 -0.624 0.000 0.923 44 E N 1.853 121.898 120.200 -0.259 0.000 2.115 44 E HA 0.218 4.605 4.350 0.060 0.000 0.282 44 E C -0.669 175.869 176.600 -0.105 0.000 0.987 44 E CA -0.235 56.117 56.400 -0.080 0.000 0.797 44 E CB 0.477 30.262 29.700 0.142 0.000 1.086 44 E HN 0.389 nan 8.360 nan 0.000 0.397 45 Y N 0.933 121.311 120.300 0.129 0.000 2.419 45 Y HA 0.192 4.750 4.550 0.013 0.000 0.328 45 Y C 1.069 177.074 175.900 0.176 0.000 1.162 45 Y CA -0.570 57.599 58.100 0.116 0.000 1.174 45 Y CB 1.117 39.623 38.460 0.077 0.000 1.228 45 Y HN 0.245 nan 8.280 nan 0.000 0.473 46 Q N 0.911 120.915 119.800 0.341 0.000 2.260 46 Q HA 0.671 5.047 4.340 0.060 0.000 0.242 46 Q C 0.037 176.192 176.000 0.258 0.000 0.932 46 Q CA -0.347 55.674 55.803 0.364 0.000 0.891 46 Q CB 1.716 30.584 28.738 0.217 0.000 1.222 46 Q HN 0.953 nan 8.270 nan 0.000 0.453 47 G N 0.582 109.532 108.800 0.250 0.000 2.359 47 G HA2 -0.017 3.979 3.960 0.060 0.000 0.293 47 G HA3 -0.017 3.979 3.960 0.060 0.000 0.293 47 G C -1.464 173.475 174.900 0.066 0.000 1.300 47 G CA -0.966 44.209 45.100 0.125 0.000 0.888 47 G HN 0.397 nan 8.290 nan 0.000 0.541 48 E N 0.398 120.615 120.200 0.029 0.000 2.390 48 E HA 0.238 4.624 4.350 0.060 0.000 0.261 48 E C -1.403 175.184 176.600 -0.022 0.000 1.076 48 E CA -1.328 55.069 56.400 -0.004 0.000 0.905 48 E CB 1.131 30.831 29.700 0.001 0.000 0.984 48 E HN 0.081 nan 8.360 nan 0.000 0.427 49 P HA -0.179 nan 4.420 nan 0.000 0.216 49 P C 0.600 177.890 177.300 -0.015 0.000 1.157 49 P CA 1.367 64.444 63.100 -0.038 0.000 0.880 49 P CB 0.288 31.973 31.700 -0.025 0.000 0.791 50 D N -0.843 119.549 120.400 -0.013 0.000 2.097 50 D HA -0.164 4.512 4.640 0.060 0.000 0.195 50 D C 1.910 178.196 176.300 -0.024 0.000 0.989 50 D CA 1.126 55.115 54.000 -0.019 0.000 0.827 50 D CB -0.531 40.255 40.800 -0.025 0.000 0.966 50 D HN 0.391 nan 8.370 nan 0.000 0.456 51 E N 0.176 120.363 120.200 -0.023 0.000 2.110 51 E HA -0.123 4.263 4.350 0.060 0.000 0.193 51 E C 2.314 178.890 176.600 -0.040 0.000 0.988 51 E CA 0.564 56.943 56.400 -0.035 0.000 0.804 51 E CB -0.124 29.559 29.700 -0.028 0.000 0.745 51 E HN 0.335 nan 8.360 nan 0.000 0.458 52 I N 1.407 121.976 120.570 -0.002 0.000 2.252 52 I HA -0.239 3.967 4.170 0.060 0.000 0.245 52 I C 2.395 178.537 176.117 0.042 0.000 1.102 52 I CA 0.893 62.220 61.300 0.045 0.000 1.385 52 I CB -0.183 37.866 38.000 0.082 0.000 1.064 52 I HN 0.015 nan 8.210 nan 0.000 0.414 53 S N 0.856 116.568 115.700 0.021 0.000 2.368 53 S HA -0.117 4.389 4.470 0.060 0.000 0.225 53 S C 2.003 176.612 174.600 0.015 0.000 1.030 53 S CA 1.282 59.497 58.200 0.026 0.000 0.999 53 S CB -0.283 62.927 63.200 0.016 0.000 0.844 53 S HN 0.312 nan 8.310 nan 0.000 0.459 54 I N 1.305 121.865 120.570 -0.018 0.000 2.179 54 I HA -0.240 3.966 4.170 0.060 0.000 0.242 54 I C 2.790 178.871 176.117 -0.061 0.000 1.088 54 I CA 1.338 62.618 61.300 -0.034 0.000 1.357 54 I CB -0.358 37.612 38.000 -0.050 0.000 1.051 54 I HN 0.332 nan 8.210 nan 0.000 0.409 55 Q N 1.230 120.950 119.800 -0.134 0.000 2.124 55 Q HA -0.274 4.102 4.340 0.060 0.000 0.202 55 Q C 2.255 178.148 176.000 -0.178 0.000 0.977 55 Q CA 1.747 57.370 55.803 -0.300 0.000 0.850 55 Q CB -0.003 28.350 28.738 -0.641 0.000 0.901 55 Q HN 0.337 nan 8.270 nan 0.000 0.429 56 K N -0.398 120.022 120.400 0.033 0.000 2.057 56 K HA -0.171 4.185 4.320 0.060 0.000 0.206 56 K C 2.189 178.863 176.600 0.123 0.000 1.050 56 K CA 1.411 57.822 56.287 0.207 0.000 0.935 56 K CB -0.432 32.188 32.500 0.200 0.000 0.715 56 K HN 0.336 nan 8.250 nan 0.000 0.439 57 C N 1.520 120.866 119.300 0.077 0.000 2.446 57 C HA -0.052 4.445 4.460 0.060 0.000 0.277 57 C C 2.601 177.629 174.990 0.064 0.000 1.275 57 C CA 1.047 60.112 59.018 0.079 0.000 1.727 57 C CB -0.716 27.069 27.740 0.075 0.000 2.010 57 C HN 0.556 nan 8.230 nan 0.000 0.486 58 Q N 0.033 119.852 119.800 0.032 0.000 2.124 58 Q HA -0.223 4.153 4.340 0.060 0.000 0.202 58 Q C 2.102 178.129 176.000 0.045 0.000 0.977 58 Q CA 2.017 57.833 55.803 0.022 0.000 0.850 58 Q CB -0.224 28.504 28.738 -0.016 0.000 0.901 58 Q HN 0.691 nan 8.270 nan 0.000 0.429 59 E N 0.753 120.996 120.200 0.072 0.000 2.106 59 E HA -0.137 4.249 4.350 0.060 0.000 0.192 59 E C 1.741 178.394 176.600 0.088 0.000 0.984 59 E CA 1.345 57.809 56.400 0.106 0.000 0.806 59 E CB -0.230 29.590 29.700 0.201 0.000 0.750 59 E HN 0.324 nan 8.360 nan 0.000 0.458 60 A N 0.126 122.999 122.820 0.087 0.000 1.902 60 A HA -0.129 4.227 4.320 0.060 0.000 0.217 60 A C 2.503 180.127 177.584 0.067 0.000 1.181 60 A CA 1.593 53.674 52.037 0.074 0.000 0.623 60 A CB -0.803 18.246 19.000 0.081 0.000 0.818 60 A HN 0.199 nan 8.150 nan 0.000 0.443 61 V N -0.038 119.917 119.914 0.067 0.000 2.332 61 V HA -0.301 3.856 4.120 0.060 0.000 0.248 61 V C 2.616 178.741 176.094 0.050 0.000 1.055 61 V CA 2.339 64.675 62.300 0.060 0.000 1.038 61 V CB -0.812 31.044 31.823 0.055 0.000 0.651 61 V HN 0.541 nan 8.190 nan 0.000 0.450 62 R N -0.602 119.927 120.500 0.049 0.000 2.127 62 R HA -0.204 4.172 4.340 0.060 0.000 0.238 62 R C 2.401 178.725 176.300 0.041 0.000 1.134 62 R CA 1.722 57.848 56.100 0.043 0.000 0.975 62 R CB -0.217 30.110 30.300 0.045 0.000 0.865 62 R HN 0.652 nan 8.270 nan 0.000 0.447 63 Q N -0.617 119.209 119.800 0.044 0.000 2.061 63 Q HA -0.032 4.344 4.340 0.060 0.000 0.195 63 Q C 2.188 178.210 176.000 0.037 0.000 0.967 63 Q CA 1.148 56.974 55.803 0.038 0.000 0.829 63 Q CB 0.233 28.994 28.738 0.037 0.000 0.900 63 Q HN 0.162 nan 8.270 nan 0.000 0.450 64 V N 0.669 120.609 119.914 0.043 0.000 2.488 64 V HA -0.173 3.983 4.120 0.060 0.000 0.246 64 V C 0.561 176.681 176.094 0.044 0.000 1.046 64 V CA 0.994 63.321 62.300 0.045 0.000 1.053 64 V CB -0.493 31.364 31.823 0.056 0.000 0.679 64 V HN 0.478 nan 8.190 nan 0.000 0.458 65 Q N -0.096 119.731 119.800 0.045 0.000 2.453 65 Q HA -0.170 4.206 4.340 0.060 0.000 0.294 65 Q C 0.260 176.287 176.000 0.046 0.000 1.295 65 Q CA 0.487 56.315 55.803 0.042 0.000 0.853 65 Q CB -1.609 27.150 28.738 0.035 0.000 1.193 65 Q HN 0.814 nan 8.270 nan 0.000 0.461 66 G N -1.203 107.630 108.800 0.056 0.000 2.495 66 G HA2 0.508 4.504 3.960 0.060 0.000 0.294 66 G HA3 0.508 4.504 3.960 0.060 0.000 0.294 66 G C -3.212 171.736 174.900 0.080 0.000 1.397 66 G CA -1.144 43.993 45.100 0.062 0.000 0.790 66 G HN -0.118 nan 8.290 nan 0.000 0.486 67 P HA 0.364 nan 4.420 nan 0.000 0.264 67 P C -0.512 176.867 177.300 0.130 0.000 1.193 67 P CA 0.032 63.205 63.100 0.120 0.000 0.763 67 P CB 1.399 33.174 31.700 0.125 0.000 0.810 68 V N 5.134 125.140 119.914 0.154 0.000 3.012 68 V HA 0.642 4.798 4.120 0.060 0.000 0.307 68 V C -1.767 174.457 176.094 0.217 0.000 1.166 68 V CA -0.911 61.489 62.300 0.167 0.000 0.974 68 V CB 2.318 34.218 31.823 0.129 0.000 1.040 68 V HN 0.281 nan 8.190 nan 0.000 0.428 69 L N 6.929 128.315 121.223 0.272 0.000 2.409 69 L HA 0.892 5.268 4.340 0.060 0.000 0.272 69 L C -0.820 176.306 176.870 0.426 0.000 0.980 69 L CA -0.252 54.806 54.840 0.363 0.000 0.826 69 L CB 1.956 44.241 42.059 0.376 0.000 1.268 69 L HN 0.750 nan 8.230 nan 0.000 0.407 70 V N 1.395 121.517 119.914 0.346 0.000 2.864 70 V HA 0.764 4.920 4.120 0.060 0.000 0.314 70 V C -0.850 175.328 176.094 0.139 0.000 1.073 70 V CA -0.601 61.836 62.300 0.229 0.000 0.956 70 V CB 1.848 33.741 31.823 0.117 0.000 1.023 70 V HN 0.926 nan 8.190 nan 0.000 0.435 71 E N 1.424 121.604 120.200 -0.033 0.000 2.248 71 E HA 0.515 4.901 4.350 0.060 0.000 0.267 71 E C -1.703 174.761 176.600 -0.228 0.000 0.877 71 E CA -0.655 55.490 56.400 -0.426 0.000 0.759 71 E CB 2.155 31.498 29.700 -0.596 0.000 1.182 71 E HN 0.932 nan 8.360 nan 0.000 0.418 72 D N 2.300 122.568 120.400 -0.221 0.000 2.732 72 D HA 0.340 5.016 4.640 0.060 0.000 0.229 72 D C -1.231 175.039 176.300 -0.049 0.000 1.152 72 D CA -0.460 53.486 54.000 -0.091 0.000 0.854 72 D CB 2.480 43.256 40.800 -0.040 0.000 1.590 72 D HN 0.290 nan 8.370 nan 0.000 0.468 73 T N 1.070 115.634 114.554 0.018 0.000 2.879 73 T HA 0.392 4.779 4.350 0.060 0.000 0.290 73 T C -0.440 174.303 174.700 0.072 0.000 0.993 73 T CA -0.316 61.852 62.100 0.113 0.000 0.975 73 T CB 0.939 69.945 68.868 0.230 0.000 0.981 73 T HN 0.387 nan 8.240 nan 0.000 0.439 74 C N 3.232 122.526 119.300 -0.010 0.000 2.435 74 C HA 0.789 5.285 4.460 0.060 0.000 0.333 74 C C -0.322 174.428 174.990 -0.401 0.000 1.202 74 C CA -0.939 57.967 59.018 -0.187 0.000 1.830 74 C CB 0.745 28.354 27.740 -0.219 0.000 2.326 74 C HN 0.798 nan 8.230 nan 0.000 0.507 75 L N 2.538 123.377 121.223 -0.641 0.000 2.319 75 L HA 0.626 5.003 4.340 0.060 0.000 0.281 75 L C -0.919 175.526 176.870 -0.709 0.000 1.005 75 L CA 0.037 54.316 54.840 -0.936 0.000 0.828 75 L CB 0.579 41.751 42.059 -1.478 0.000 1.227 75 L HN 0.847 nan 8.230 nan 0.000 0.415 76 C N 5.743 124.615 119.300 -0.714 0.000 2.301 76 C HA 0.561 5.058 4.460 0.060 0.000 0.323 76 C C -0.541 174.272 174.990 -0.295 0.000 1.265 76 C CA -0.901 57.696 59.018 -0.703 0.000 1.503 76 C CB 0.046 27.004 27.740 -1.303 0.000 2.195 76 C HN 0.525 nan 8.230 nan 0.000 0.477 77 F N 2.819 122.517 119.950 -0.419 0.000 2.411 77 F HA 0.256 4.821 4.527 0.062 0.000 0.355 77 F C 1.300 176.972 175.800 -0.213 0.000 1.117 77 F CA -0.929 56.903 58.000 -0.280 0.000 1.139 77 F CB 0.084 38.918 39.000 -0.276 0.000 1.120 77 F HN 0.636 nan 8.300 nan 0.000 0.493 78 N N 1.986 120.723 118.700 0.062 0.000 2.166 78 N HA -0.152 4.624 4.740 0.060 0.000 0.186 78 N C 1.881 177.377 175.510 -0.023 0.000 1.019 78 N CA 1.127 54.207 53.050 0.051 0.000 0.856 78 N CB 0.064 38.602 38.487 0.085 0.000 0.993 78 N HN 0.674 nan 8.380 nan 0.000 0.426 79 A N 0.720 123.488 122.820 -0.085 0.000 2.070 79 A HA -0.032 4.325 4.320 0.060 0.000 0.220 79 A C 1.599 178.928 177.584 -0.426 0.000 1.159 79 A CA 0.946 52.838 52.037 -0.243 0.000 0.656 79 A CB -0.288 18.495 19.000 -0.362 0.000 0.800 79 A HN 0.234 nan 8.150 nan 0.000 0.453 80 L N -1.185 119.857 121.223 -0.301 0.000 2.818 80 L HA 0.283 4.659 4.340 0.060 0.000 0.243 80 L C 1.345 178.117 176.870 -0.162 0.000 1.185 80 L CA 0.271 54.939 54.840 -0.288 0.000 0.988 80 L CB -0.367 41.512 42.059 -0.301 0.000 1.292 80 L HN 0.491 nan 8.230 nan 0.000 0.519 81 G N 0.668 109.408 108.800 -0.099 0.000 2.225 81 G HA2 -0.234 3.762 3.960 0.060 0.000 0.267 81 G HA3 -0.234 3.762 3.960 0.060 0.000 0.267 81 G C 0.959 175.830 174.900 -0.049 0.000 1.024 81 G CA 0.469 45.543 45.100 -0.044 0.000 0.784 81 G HN 0.717 nan 8.290 nan 0.000 0.507 82 G N -2.086 106.662 108.800 -0.087 0.000 2.195 82 G HA2 -0.163 3.834 3.960 0.060 0.000 0.224 82 G HA3 -0.163 3.834 3.960 0.060 0.000 0.224 82 G C 0.525 175.248 174.900 -0.295 0.000 0.990 82 G CA 0.329 45.336 45.100 -0.155 0.000 0.639 82 G HN 1.253 nan 8.290 nan 0.000 0.514 83 L N 0.580 121.625 121.223 -0.297 0.000 2.466 83 L HA 0.318 4.695 4.340 0.060 0.000 0.257 83 L C -0.642 175.752 176.870 -0.792 0.000 1.189 83 L CA -1.705 52.874 54.840 -0.434 0.000 0.813 83 L CB 0.646 42.509 42.059 -0.327 0.000 1.118 83 L HN -0.138 nan 8.230 nan 0.000 0.471 84 P HA -0.115 nan 4.420 nan 0.000 0.219 84 P C 0.957 177.943 177.300 -0.523 0.000 1.146 84 P CA 1.346 63.935 63.100 -0.851 0.000 0.808 84 P CB 0.134 31.195 31.700 -1.065 0.000 0.779 85 G N -0.014 108.444 108.800 -0.570 0.000 2.622 85 G HA2 -0.264 3.733 3.960 0.060 0.000 0.307 85 G HA3 -0.264 3.733 3.960 0.060 0.000 0.307 85 G C -1.459 173.172 174.900 -0.449 0.000 1.226 85 G CA 0.806 45.619 45.100 -0.479 0.000 0.997 85 G HN 0.149 nan 8.290 nan 0.000 0.551 86 P HA 0.046 nan 4.420 nan 0.000 0.230 86 P C 0.677 177.734 177.300 -0.405 0.000 1.158 86 P CA 1.505 64.306 63.100 -0.498 0.000 0.769 86 P CB -0.168 31.199 31.700 -0.556 0.000 0.807 87 Y N -1.554 118.801 120.300 0.092 0.000 2.468 87 Y HA 0.181 4.765 4.550 0.056 0.000 0.268 87 Y C 2.045 178.137 175.900 0.319 0.000 1.177 87 Y CA -1.055 57.255 58.100 0.349 0.000 1.265 87 Y CB -1.192 37.509 38.460 0.402 0.000 1.103 87 Y HN -0.147 nan 8.280 nan 0.000 0.522 88 I N 1.218 121.833 120.570 0.075 0.000 2.264 88 I HA -0.297 3.910 4.170 0.060 0.000 0.248 88 I C 2.441 178.632 176.117 0.123 0.000 1.111 88 I CA 1.561 62.870 61.300 0.014 0.000 1.382 88 I CB -0.287 37.589 38.000 -0.207 0.000 1.060 88 I HN 0.191 nan 8.210 nan 0.000 0.418 89 K N -0.192 120.191 120.400 -0.029 0.000 2.044 89 K HA -0.257 4.099 4.320 0.060 0.000 0.210 89 K C 2.112 178.592 176.600 -0.200 0.000 1.049 89 K CA 2.523 58.666 56.287 -0.240 0.000 0.927 89 K CB -0.559 31.559 32.500 -0.637 0.000 0.713 89 K HN 0.501 nan 8.250 nan 0.000 0.443 90 W N -0.229 121.173 121.300 0.170 0.000 2.381 90 W HA -0.016 4.677 4.660 0.055 0.000 0.301 90 W C 1.992 178.508 176.519 -0.005 0.000 1.205 90 W CA 0.221 57.601 57.345 0.058 0.000 1.285 90 W CB -0.605 28.864 29.460 0.015 0.000 1.133 90 W HN -0.011 nan 8.180 nan 0.000 0.521 91 F N -0.046 120.035 119.950 0.219 0.000 2.102 91 F HA -0.212 4.350 4.527 0.058 0.000 0.298 91 F C 2.372 178.237 175.800 0.108 0.000 1.105 91 F CA 1.211 59.284 58.000 0.123 0.000 1.239 91 F CB -1.209 37.817 39.000 0.044 0.000 0.991 91 F HN -0.194 nan 8.300 nan 0.000 0.474 92 L N 0.400 121.789 121.223 0.277 0.000 2.012 92 L HA -0.210 4.166 4.340 0.060 0.000 0.210 92 L C 2.391 179.347 176.870 0.143 0.000 1.073 92 L CA 1.879 56.848 54.840 0.215 0.000 0.748 92 L CB -0.898 41.299 42.059 0.230 0.000 0.891 92 L HN 0.124 nan 8.230 nan 0.000 0.431 93 E N -0.235 120.026 120.200 0.102 0.000 2.058 93 E HA -0.239 4.147 4.350 0.060 0.000 0.194 93 E C 2.046 178.688 176.600 0.071 0.000 0.997 93 E CA 1.356 57.797 56.400 0.068 0.000 0.801 93 E CB 0.069 29.800 29.700 0.051 0.000 0.746 93 E HN 0.435 nan 8.360 nan 0.000 0.450 94 K N 0.084 120.524 120.400 0.067 0.000 2.062 94 K HA -0.007 4.349 4.320 0.060 0.000 0.205 94 K C 2.332 178.965 176.600 0.054 0.000 1.051 94 K CA 0.726 57.034 56.287 0.034 0.000 0.941 94 K CB -0.246 32.232 32.500 -0.036 0.000 0.719 94 K HN 0.251 nan 8.250 nan 0.000 0.440 95 L N 0.399 121.678 121.223 0.094 0.000 2.463 95 L HA 0.046 4.422 4.340 0.060 0.000 0.219 95 L C -0.238 176.708 176.870 0.127 0.000 1.088 95 L CA -0.104 54.808 54.840 0.120 0.000 0.849 95 L CB 0.008 42.175 42.059 0.180 0.000 1.012 95 L HN 0.035 nan 8.230 nan 0.000 0.468 96 K N -1.954 118.524 120.400 0.131 0.000 1.399 96 K HA -0.184 4.172 4.320 0.060 0.000 0.763 96 K C -2.144 174.556 176.600 0.165 0.000 2.532 96 K CA 0.196 56.560 56.287 0.128 0.000 1.659 96 K CB -1.889 30.667 32.500 0.093 0.000 2.789 96 K HN -0.180 nan 8.250 nan 0.000 0.162 97 P HA -0.172 nan 4.420 nan 0.000 0.216 97 P C 0.911 178.322 177.300 0.185 0.000 1.150 97 P CA 1.939 65.154 63.100 0.192 0.000 0.843 97 P CB 0.149 31.947 31.700 0.163 0.000 0.787 98 E N -0.655 119.635 120.200 0.149 0.000 2.058 98 E HA -0.124 4.262 4.350 0.060 0.000 0.194 98 E C 2.337 179.047 176.600 0.183 0.000 0.997 98 E CA 1.673 58.167 56.400 0.156 0.000 0.801 98 E CB -1.496 28.272 29.700 0.114 0.000 0.746 98 E HN 0.239 nan 8.360 nan 0.000 0.450 99 G N 0.528 109.426 108.800 0.163 0.000 2.422 99 G HA2 -0.180 3.816 3.960 0.060 0.000 0.218 99 G HA3 -0.180 3.816 3.960 0.060 0.000 0.218 99 G C 1.521 176.547 174.900 0.211 0.000 1.140 99 G CA 0.383 45.580 45.100 0.162 0.000 0.775 99 G HN 0.111 nan 8.290 nan 0.000 0.545 100 L N -0.309 121.067 121.223 0.256 0.000 2.042 100 L HA -0.165 4.211 4.340 0.060 0.000 0.210 100 L C 2.665 179.728 176.870 0.323 0.000 1.076 100 L CA 1.642 56.686 54.840 0.340 0.000 0.749 100 L CB -0.565 41.719 42.059 0.375 0.000 0.893 100 L HN 0.392 nan 8.230 nan 0.000 0.432 101 H N -0.039 119.113 119.070 0.137 0.000 2.389 101 H HA -0.201 4.391 4.556 0.060 0.000 0.299 101 H C 2.201 177.575 175.328 0.078 0.000 1.081 101 H CA 1.623 57.700 56.048 0.048 0.000 1.345 101 H CB 0.262 30.042 29.762 0.029 0.000 1.393 101 H HN 0.399 nan 8.280 nan 0.000 0.520 102 Q N 0.248 120.038 119.800 -0.018 0.000 2.226 102 Q HA -0.119 4.258 4.340 0.060 0.000 0.204 102 Q C 2.358 178.369 176.000 0.019 0.000 0.975 102 Q CA 0.810 56.579 55.803 -0.057 0.000 0.866 102 Q CB 0.054 28.819 28.738 0.045 0.000 0.915 102 Q HN 0.359 nan 8.270 nan 0.000 0.440 103 L N 0.206 121.501 121.223 0.120 0.000 2.187 103 L HA -0.140 4.237 4.340 0.060 0.000 0.213 103 L C 1.481 178.474 176.870 0.205 0.000 1.100 103 L CA 1.508 56.462 54.840 0.190 0.000 0.765 103 L CB -0.039 42.184 42.059 0.274 0.000 0.904 103 L HN 0.271 nan 8.230 nan 0.000 0.437 104 L N -1.424 119.873 121.223 0.123 0.000 2.611 104 L HA 0.161 4.538 4.340 0.060 0.000 0.229 104 L C 2.282 179.230 176.870 0.130 0.000 1.137 104 L CA 0.358 55.295 54.840 0.162 0.000 0.901 104 L CB -0.496 41.560 42.059 -0.003 0.000 1.098 104 L HN 0.218 nan 8.230 nan 0.000 0.456 105 A N 0.603 123.439 122.820 0.028 0.000 1.948 105 A HA -0.193 4.163 4.320 0.060 0.000 0.220 105 A C 2.207 179.785 177.584 -0.009 0.000 1.177 105 A CA 1.960 53.981 52.037 -0.026 0.000 0.636 105 A CB -0.837 18.142 19.000 -0.034 0.000 0.815 105 A HN 0.448 nan 8.150 nan 0.000 0.449 106 G N -2.401 106.394 108.800 -0.009 0.000 2.920 106 G HA2 0.353 4.349 3.960 0.060 0.000 0.208 106 G HA3 0.353 4.349 3.960 0.060 0.000 0.208 106 G C 0.054 174.682 174.900 -0.453 0.000 1.159 106 G CA -0.159 44.798 45.100 -0.238 0.000 0.784 106 G HN 0.312 nan 8.290 nan 0.000 0.535 107 F N -0.410 119.534 119.950 -0.010 0.000 2.507 107 F HA 0.448 5.011 4.527 0.061 0.000 0.325 107 F C 0.783 176.576 175.800 -0.013 0.000 1.116 107 F CA -1.001 56.996 58.000 -0.004 0.000 0.930 107 F CB 2.341 41.346 39.000 0.007 0.000 1.146 107 F HN -0.103 nan 8.300 nan 0.000 0.447 108 E N -0.293 119.990 120.200 0.139 0.000 2.208 108 E HA -0.103 4.283 4.350 0.060 0.000 0.193 108 E C 0.059 176.708 176.600 0.082 0.000 0.988 108 E CA 0.624 57.072 56.400 0.080 0.000 0.828 108 E CB -0.063 29.665 29.700 0.047 0.000 0.763 108 E HN 0.350 nan 8.360 nan 0.000 0.478 109 D N 0.605 121.071 120.400 0.111 0.000 2.352 109 D HA 0.019 4.695 4.640 0.060 0.000 0.245 109 D C 0.142 176.458 176.300 0.027 0.000 1.224 109 D CA -0.004 54.034 54.000 0.064 0.000 0.879 109 D CB 0.526 41.366 40.800 0.067 0.000 1.057 109 D HN -0.220 nan 8.370 nan 0.000 0.491 110 K N 1.676 122.073 120.400 -0.006 0.000 2.387 110 K HA 0.075 4.431 4.320 0.060 0.000 0.198 110 K C 0.582 177.119 176.600 -0.105 0.000 1.022 110 K CA -0.166 56.082 56.287 -0.066 0.000 1.128 110 K CB -0.220 32.259 32.500 -0.035 0.000 0.853 110 K HN 0.434 nan 8.250 nan 0.000 0.523 111 S N 0.655 116.326 115.700 -0.049 0.000 2.585 111 S HA 0.602 5.108 4.470 0.060 0.000 0.273 111 S C 0.215 174.814 174.600 -0.001 0.000 1.339 111 S CA -0.452 57.737 58.200 -0.018 0.000 1.028 111 S CB 1.482 64.697 63.200 0.024 0.000 0.906 111 S HN 0.256 nan 8.310 nan 0.000 0.528 112 A N 1.072 123.940 122.820 0.080 0.000 2.581 112 A HA 0.767 5.123 4.320 0.060 0.000 0.290 112 A C -1.557 176.204 177.584 0.295 0.000 1.119 112 A CA -1.033 51.074 52.037 0.118 0.000 0.670 112 A CB 0.770 19.780 19.000 0.016 0.000 1.280 112 A HN 1.693 nan 8.150 nan 0.000 0.425 113 Y N -2.121 118.201 120.300 0.036 0.000 2.534 113 Y HA 0.826 5.412 4.550 0.060 0.000 0.345 113 Y C -0.200 175.497 175.900 -0.339 0.000 1.031 113 Y CA -0.886 57.195 58.100 -0.032 0.000 1.022 113 Y CB 1.295 39.759 38.460 0.006 0.000 1.292 113 Y HN 1.214 nan 8.280 nan 0.000 0.459 114 A N 3.419 125.990 122.820 -0.414 0.000 2.309 114 A HA 0.683 5.040 4.320 0.060 0.000 0.298 114 A C -1.490 176.015 177.584 -0.132 0.000 1.165 114 A CA -0.575 51.085 52.037 -0.629 0.000 0.821 114 A CB 0.936 19.348 19.000 -0.980 0.000 1.102 114 A HN 0.871 nan 8.150 nan 0.000 0.500 115 L N 2.935 124.117 121.223 -0.069 0.000 2.385 115 L HA 0.681 5.057 4.340 0.060 0.000 0.273 115 L C -0.821 176.197 176.870 0.246 0.000 0.990 115 L CA -0.281 54.662 54.840 0.172 0.000 0.821 115 L CB 1.616 43.777 42.059 0.169 0.000 1.279 115 L HN 0.829 nan 8.230 nan 0.000 0.412 116 C N 3.342 122.831 119.300 0.316 0.000 2.408 116 C HA 0.884 5.380 4.460 0.060 0.000 0.321 116 C C -0.379 174.712 174.990 0.169 0.000 1.245 116 C CA -0.016 59.149 59.018 0.245 0.000 1.523 116 C CB 0.900 28.804 27.740 0.273 0.000 2.178 116 C HN 0.949 nan 8.230 nan 0.000 0.488 117 T N 5.895 120.484 114.554 0.058 0.000 2.812 117 T HA 0.534 4.920 4.350 0.060 0.000 0.282 117 T C -0.909 173.781 174.700 -0.017 0.000 0.990 117 T CA 0.021 62.172 62.100 0.085 0.000 0.960 117 T CB 0.682 69.581 68.868 0.050 0.000 0.948 117 T HN 0.504 nan 8.240 nan 0.000 0.438 118 F N 1.871 121.919 119.950 0.164 0.000 2.422 118 F HA 0.691 5.254 4.527 0.061 0.000 0.333 118 F C 0.514 176.449 175.800 0.224 0.000 1.095 118 F CA -0.734 57.384 58.000 0.196 0.000 1.038 118 F CB 1.369 40.482 39.000 0.188 0.000 1.156 118 F HN 0.624 nan 8.300 nan 0.000 0.483 119 A N 3.937 126.969 122.820 0.354 0.000 2.343 119 A HA 0.756 5.112 4.320 0.060 0.000 0.308 119 A C -1.932 175.825 177.584 0.289 0.000 1.092 119 A CA -0.598 51.580 52.037 0.235 0.000 0.751 119 A CB 1.272 20.346 19.000 0.122 0.000 1.203 119 A HN 0.675 nan 8.150 nan 0.000 0.452 120 L N 2.120 123.513 121.223 0.283 0.000 2.365 120 L HA 0.862 5.238 4.340 0.060 0.000 0.273 120 L C -0.165 176.822 176.870 0.196 0.000 1.000 120 L CA 0.115 55.134 54.840 0.299 0.000 0.819 120 L CB 2.070 44.396 42.059 0.446 0.000 1.284 120 L HN 0.698 nan 8.230 nan 0.000 0.418 121 S N 0.733 116.542 115.700 0.182 0.000 2.569 121 S HA 0.497 5.003 4.470 0.060 0.000 0.280 121 S C 0.753 175.443 174.600 0.150 0.000 1.111 121 S CA 0.137 58.420 58.200 0.138 0.000 0.887 121 S CB 1.546 64.805 63.200 0.100 0.000 1.095 121 S HN 0.871 nan 8.310 nan 0.000 0.476 122 T N 0.341 114.973 114.554 0.129 0.000 3.085 122 T HA 0.292 4.678 4.350 0.060 0.000 0.263 122 T C 1.530 176.286 174.700 0.093 0.000 1.127 122 T CA 1.038 63.210 62.100 0.120 0.000 1.103 122 T CB -0.465 68.464 68.868 0.101 0.000 0.921 122 T HN 1.848 nan 8.240 nan 0.000 0.510 123 G N 1.369 110.219 108.800 0.083 0.000 2.176 123 G HA2 -0.252 3.744 3.960 0.060 0.000 0.253 123 G HA3 -0.252 3.744 3.960 0.060 0.000 0.253 123 G C -0.157 174.774 174.900 0.053 0.000 0.979 123 G CA 0.177 45.317 45.100 0.067 0.000 0.641 123 G HN 0.801 nan 8.290 nan 0.000 0.530 124 D N 1.073 121.504 120.400 0.052 0.000 2.339 124 D HA 0.281 4.957 4.640 0.060 0.000 0.245 124 D C -0.241 176.079 176.300 0.034 0.000 1.115 124 D CA -0.996 53.029 54.000 0.041 0.000 0.917 124 D CB 1.716 42.540 40.800 0.040 0.000 1.192 124 D HN 0.113 nan 8.370 nan 0.000 0.428 125 P HA -0.084 nan 4.420 nan 0.000 0.219 125 P C 0.761 178.073 177.300 0.019 0.000 1.146 125 P CA 0.953 64.066 63.100 0.022 0.000 0.808 125 P CB 0.354 32.065 31.700 0.019 0.000 0.779 126 S N -2.093 113.619 115.700 0.020 0.000 2.578 126 S HA 0.092 4.598 4.470 0.060 0.000 0.228 126 S C 0.754 175.364 174.600 0.017 0.000 1.022 126 S CA -0.280 57.929 58.200 0.016 0.000 0.967 126 S CB 0.095 63.303 63.200 0.013 0.000 0.914 126 S HN 0.144 nan 8.310 nan 0.000 0.515 127 Q N 3.184 122.999 119.800 0.024 0.000 2.294 127 Q HA 0.260 4.637 4.340 0.060 0.000 0.257 127 Q C -2.587 173.426 176.000 0.023 0.000 0.955 127 Q CA -2.234 53.586 55.803 0.028 0.000 0.936 127 Q CB 0.913 29.677 28.738 0.043 0.000 1.188 127 Q HN 0.112 nan 8.270 nan 0.000 0.420 128 P HA 0.004 nan 4.420 nan 0.000 0.274 128 P C -0.688 176.609 177.300 -0.005 0.000 1.237 128 P CA -0.296 62.803 63.100 -0.003 0.000 0.793 128 P CB 0.815 32.505 31.700 -0.016 0.000 0.977 129 V N 2.706 122.613 119.914 -0.013 0.000 2.673 129 V HA 0.048 4.204 4.120 0.060 0.000 0.303 129 V C 1.141 177.186 176.094 -0.081 0.000 1.046 129 V CA 0.458 62.748 62.300 -0.016 0.000 1.126 129 V CB -0.360 31.457 31.823 -0.010 0.000 0.934 129 V HN 0.553 nan 8.190 nan 0.000 0.487 130 R N 4.203 124.631 120.500 -0.121 0.000 2.393 130 R HA 0.653 5.029 4.340 0.060 0.000 0.310 130 R C -1.133 174.869 176.300 -0.497 0.000 0.968 130 R CA -0.348 55.540 56.100 -0.354 0.000 0.867 130 R CB 0.924 30.960 30.300 -0.439 0.000 1.124 130 R HN 0.697 nan 8.270 nan 0.000 0.450 131 L N 4.546 125.382 121.223 -0.644 0.000 2.334 131 L HA 0.611 4.987 4.340 0.060 0.000 0.273 131 L C -0.938 175.404 176.870 -0.879 0.000 1.013 131 L CA -0.821 53.715 54.840 -0.507 0.000 0.816 131 L CB 1.303 43.230 42.059 -0.220 0.000 1.278 131 L HN 0.556 nan 8.230 nan 0.000 0.431 132 F N 0.986 120.969 119.950 0.054 0.000 2.562 132 F HA 0.564 5.127 4.527 0.059 0.000 0.319 132 F C -0.134 175.746 175.800 0.134 0.000 1.154 132 F CA -0.624 57.418 58.000 0.070 0.000 0.931 132 F CB 1.693 40.734 39.000 0.068 0.000 1.198 132 F HN 0.283 nan 8.300 nan 0.000 0.444 133 R N 1.287 121.931 120.500 0.239 0.000 2.750 133 R HA 0.882 5.258 4.340 0.060 0.000 0.281 133 R C -0.500 175.920 176.300 0.199 0.000 0.972 133 R CA -1.346 54.872 56.100 0.197 0.000 0.912 133 R CB 2.495 32.863 30.300 0.114 0.000 1.187 133 R HN 0.830 nan 8.270 nan 0.000 0.464 134 G N 1.189 110.120 108.800 0.219 0.000 2.638 134 G HA2 0.595 4.591 3.960 0.060 0.000 0.302 134 G HA3 0.595 4.591 3.960 0.060 0.000 0.302 134 G C -1.302 173.751 174.900 0.254 0.000 1.365 134 G CA -0.585 44.648 45.100 0.222 0.000 0.987 134 G HN 0.354 nan 8.290 nan 0.000 0.495 135 R N 0.464 121.098 120.500 0.224 0.000 2.574 135 R HA 0.631 5.008 4.340 0.060 0.000 0.288 135 R C -1.238 175.206 176.300 0.239 0.000 1.004 135 R CA -0.540 55.691 56.100 0.219 0.000 0.895 135 R CB 2.314 32.657 30.300 0.070 0.000 1.191 135 R HN 0.519 nan 8.270 nan 0.000 0.444 136 T N 1.762 116.493 114.554 0.295 0.000 2.809 136 T HA 0.303 4.689 4.350 0.060 0.000 0.284 136 T C -0.513 174.423 174.700 0.394 0.000 0.992 136 T CA -0.535 61.771 62.100 0.344 0.000 0.957 136 T CB 1.636 70.795 68.868 0.486 0.000 0.942 136 T HN 0.425 nan 8.240 nan 0.000 0.439 137 S N 1.950 117.837 115.700 0.312 0.000 2.584 137 S HA 0.837 5.343 4.470 0.060 0.000 0.273 137 S C 0.733 175.479 174.600 0.244 0.000 1.311 137 S CA -0.528 57.845 58.200 0.289 0.000 1.034 137 S CB 1.386 64.677 63.200 0.152 0.000 0.939 137 S HN 1.056 nan 8.310 nan 0.000 0.513 138 G N 1.522 110.416 108.800 0.158 0.000 2.510 138 G HA2 0.554 4.550 3.960 0.060 0.000 0.277 138 G HA3 0.554 4.550 3.960 0.060 0.000 0.277 138 G C -1.803 172.987 174.900 -0.182 0.000 1.223 138 G CA -0.879 44.069 45.100 -0.255 0.000 0.887 138 G HN 0.575 nan 8.290 nan 0.000 0.485 139 R N -0.585 119.677 120.500 -0.396 0.000 2.725 139 R HA 0.511 4.888 4.340 0.060 0.000 0.277 139 R C -1.101 175.054 176.300 -0.243 0.000 0.987 139 R CA -0.928 55.033 56.100 -0.231 0.000 0.901 139 R CB 2.213 32.400 30.300 -0.188 0.000 1.207 139 R HN 0.313 nan 8.270 nan 0.000 0.463 140 I N 3.612 124.062 120.570 -0.201 0.000 2.342 140 I HA 0.245 4.452 4.170 0.060 0.000 0.291 140 I C 0.457 176.516 176.117 -0.095 0.000 1.010 140 I CA -0.380 60.806 61.300 -0.190 0.000 1.308 140 I CB 0.979 38.701 38.000 -0.463 0.000 1.400 140 I HN 0.387 nan 8.210 nan 0.000 0.488 141 V N 2.991 122.811 119.914 -0.158 0.000 3.001 141 V HA 0.889 5.045 4.120 0.060 0.000 0.314 141 V C 0.243 175.940 176.094 -0.662 0.000 1.099 141 V CA -1.253 60.831 62.300 -0.360 0.000 0.989 141 V CB 1.500 33.191 31.823 -0.221 0.000 1.040 141 V HN 0.809 nan 8.190 nan 0.000 0.434 142 A N 3.638 125.834 122.820 -1.039 0.000 2.546 142 A HA 0.496 4.852 4.320 0.060 0.000 0.243 142 A C -1.915 175.542 177.584 -0.211 0.000 1.063 142 A CA -0.577 51.109 52.037 -0.585 0.000 0.757 142 A CB -0.820 18.003 19.000 -0.295 0.000 0.991 142 A HN 0.844 nan 8.150 nan 0.000 0.503 143 P HA 0.186 nan 4.420 nan 0.000 0.266 143 P C -0.605 176.693 177.300 -0.003 0.000 1.195 143 P CA 0.410 63.510 63.100 -0.000 0.000 0.768 143 P CB 0.506 32.236 31.700 0.050 0.000 0.838 144 R N 1.285 121.796 120.500 0.018 0.000 2.725 144 R HA 0.723 5.099 4.340 0.060 0.000 0.277 144 R C 0.059 176.390 176.300 0.051 0.000 0.987 144 R CA -0.562 55.551 56.100 0.022 0.000 0.901 144 R CB 2.233 32.540 30.300 0.012 0.000 1.207 144 R HN 0.815 nan 8.270 nan 0.000 0.463 145 G N 0.634 109.458 108.800 0.040 0.000 2.655 145 G HA2 -0.228 3.768 3.960 0.060 0.000 0.680 145 G HA3 -0.228 3.768 3.960 0.060 0.000 0.680 145 G C -0.546 174.353 174.900 -0.002 0.000 1.302 145 G CA -0.615 44.517 45.100 0.053 0.000 0.872 145 G HN 0.823 nan 8.290 nan 0.000 0.540 146 C N 0.427 119.696 119.300 -0.051 0.000 2.596 146 C HA 0.399 4.895 4.460 0.060 0.000 0.414 146 C C 1.894 176.683 174.990 -0.334 0.000 1.396 146 C CA 0.707 59.562 59.018 -0.272 0.000 1.698 146 C CB -0.400 27.014 27.740 -0.544 0.000 2.572 146 C HN 0.642 nan 8.230 nan 0.000 0.604 147 Q N 2.115 121.757 119.800 -0.264 0.000 2.320 147 Q HA 0.010 4.387 4.340 0.060 0.000 0.201 147 Q C 0.666 176.544 176.000 -0.203 0.000 0.910 147 Q CA 0.310 56.015 55.803 -0.164 0.000 0.946 147 Q CB 0.214 28.911 28.738 -0.069 0.000 1.062 147 Q HN 0.761 nan 8.270 nan 0.000 0.503 148 D N -0.098 120.042 120.400 -0.434 0.000 2.349 148 D HA -0.034 4.642 4.640 0.060 0.000 0.224 148 D C -0.161 176.100 176.300 -0.066 0.000 1.029 148 D CA 0.491 54.320 54.000 -0.286 0.000 0.879 148 D CB 0.192 40.784 40.800 -0.348 0.000 0.906 148 D HN 0.150 nan 8.370 nan 0.000 0.528 149 F N 1.068 120.997 119.950 -0.035 0.000 2.753 149 F HA 0.378 4.940 4.527 0.060 0.000 0.314 149 F C 1.781 177.503 175.800 -0.130 0.000 1.215 149 F CA -1.159 56.795 58.000 -0.078 0.000 1.243 149 F CB -0.136 38.826 39.000 -0.063 0.000 1.400 149 F HN -0.112 nan 8.300 nan 0.000 0.548 150 G N 1.673 110.490 108.800 0.028 0.000 2.652 150 G HA2 -0.336 3.660 3.960 0.060 0.000 0.318 150 G HA3 -0.336 3.660 3.960 0.060 0.000 0.318 150 G C 1.078 175.994 174.900 0.027 0.000 1.295 150 G CA 0.482 45.542 45.100 -0.068 0.000 0.999 150 G HN 0.610 nan 8.290 nan 0.000 0.548 151 W N 0.452 121.833 121.300 0.135 0.000 3.290 151 W HA 0.325 5.020 4.660 0.058 0.000 0.287 151 W C 1.152 177.790 176.519 0.198 0.000 1.288 151 W CA 0.615 58.048 57.345 0.146 0.000 1.725 151 W CB -0.405 29.127 29.460 0.119 0.000 1.103 151 W HN 0.312 nan 8.180 nan 0.000 0.670 152 D N 2.418 122.875 120.400 0.095 0.000 2.172 152 D HA -0.175 4.502 4.640 0.060 0.000 0.196 152 D C -0.715 175.799 176.300 0.358 0.000 0.999 152 D CA 1.786 55.951 54.000 0.275 0.000 0.856 152 D CB -1.560 39.346 40.800 0.177 0.000 0.934 152 D HN 0.147 nan 8.370 nan 0.000 0.453 153 P HA -0.055 nan 4.420 nan 0.000 0.225 153 P C 1.155 178.562 177.300 0.178 0.000 1.148 153 P CA 0.910 64.129 63.100 0.198 0.000 0.779 153 P CB -0.173 31.607 31.700 0.134 0.000 0.780 154 C N -4.353 115.099 119.300 0.253 0.000 3.000 154 C HA 0.490 4.987 4.460 0.060 0.000 0.286 154 C C 0.154 175.260 174.990 0.195 0.000 1.343 154 C CA -0.955 58.167 59.018 0.173 0.000 1.742 154 C CB -2.081 25.772 27.740 0.189 0.000 2.200 154 C HN 0.013 nan 8.230 nan 0.000 0.621 155 F N 2.596 122.597 119.950 0.085 0.000 2.460 155 F HA 0.508 5.073 4.527 0.062 0.000 0.341 155 F C -0.288 175.429 175.800 -0.137 0.000 1.130 155 F CA -0.576 57.397 58.000 -0.044 0.000 0.962 155 F CB 1.002 40.008 39.000 0.009 0.000 1.171 155 F HN 0.341 nan 8.300 nan 0.000 0.436 156 Q N 9.136 128.444 119.800 -0.820 0.000 2.394 156 Q HA 0.431 4.807 4.340 0.060 0.000 0.259 156 Q C -2.711 172.756 176.000 -0.889 0.000 1.021 156 Q CA -2.493 52.941 55.803 -0.615 0.000 0.805 156 Q CB 1.650 30.202 28.738 -0.311 0.000 1.226 156 Q HN 0.309 nan 8.270 nan 0.000 0.476 157 P HA 0.025 nan 4.420 nan 0.000 0.271 157 P C -0.793 176.456 177.300 -0.085 0.000 1.218 157 P CA -0.119 62.727 63.100 -0.423 0.000 0.780 157 P CB 0.677 32.332 31.700 -0.076 0.000 0.901 158 D N 1.274 121.664 120.400 -0.016 0.000 2.488 158 D HA 0.214 4.891 4.640 0.060 0.000 0.238 158 D C 1.668 178.061 176.300 0.155 0.000 1.138 158 D CA 1.652 55.682 54.000 0.049 0.000 0.873 158 D CB -0.140 40.688 40.800 0.046 0.000 1.183 158 D HN 0.718 nan 8.370 nan 0.000 0.458 159 G N 1.055 109.889 108.800 0.056 0.000 2.175 159 G HA2 -0.249 3.747 3.960 0.060 0.000 0.244 159 G HA3 -0.249 3.747 3.960 0.060 0.000 0.244 159 G C -0.271 174.454 174.900 -0.291 0.000 0.982 159 G CA -0.051 44.997 45.100 -0.087 0.000 0.641 159 G HN 0.439 nan 8.290 nan 0.000 0.527 160 Y N -0.351 119.930 120.300 -0.032 0.000 2.499 160 Y HA 0.629 5.216 4.550 0.061 0.000 0.347 160 Y C 0.868 176.740 175.900 -0.046 0.000 0.987 160 Y CA -1.023 57.061 58.100 -0.027 0.000 1.044 160 Y CB 1.678 40.133 38.460 -0.008 0.000 1.245 160 Y HN 0.044 nan 8.280 nan 0.000 0.461 161 E N 1.146 121.412 120.200 0.111 0.000 2.437 161 E HA 0.145 4.531 4.350 0.060 0.000 0.195 161 E C -0.728 175.907 176.600 0.058 0.000 1.029 161 E CA 0.034 56.462 56.400 0.048 0.000 0.948 161 E CB 0.505 30.216 29.700 0.018 0.000 1.082 161 E HN 0.602 nan 8.360 nan 0.000 0.456 162 Q N 0.455 120.315 119.800 0.100 0.000 2.394 162 Q HA 0.228 4.604 4.340 0.060 0.000 0.273 162 Q C -0.254 175.774 176.000 0.046 0.000 1.089 162 Q CA -0.620 55.230 55.803 0.078 0.000 0.812 162 Q CB 2.184 30.988 28.738 0.110 0.000 1.353 162 Q HN 0.105 nan 8.270 nan 0.000 0.438 163 T N -1.716 112.866 114.554 0.047 0.000 2.788 163 T HA 0.115 4.501 4.350 0.060 0.000 0.287 163 T C 0.929 175.741 174.700 0.186 0.000 1.007 163 T CA -0.328 61.810 62.100 0.063 0.000 1.005 163 T CB 0.341 69.265 68.868 0.093 0.000 1.012 163 T HN 0.433 nan 8.240 nan 0.000 0.530 164 Y N 0.874 121.239 120.300 0.108 0.000 2.181 164 Y HA -0.112 4.474 4.550 0.060 0.000 0.284 164 Y C 2.925 178.864 175.900 0.065 0.000 1.179 164 Y CA 1.091 59.249 58.100 0.098 0.000 1.179 164 Y CB -1.454 37.127 38.460 0.203 0.000 0.973 164 Y HN 0.860 nan 8.280 nan 0.000 0.519 165 A N -0.435 122.567 122.820 0.304 0.000 1.968 165 A HA -0.140 4.217 4.320 0.060 0.000 0.217 165 A C 2.178 179.913 177.584 0.251 0.000 1.169 165 A CA 1.396 53.632 52.037 0.333 0.000 0.638 165 A CB -0.462 18.743 19.000 0.342 0.000 0.812 165 A HN 0.484 nan 8.150 nan 0.000 0.446 166 E N -0.609 119.693 120.200 0.170 0.000 2.107 166 E HA -0.012 4.375 4.350 0.060 0.000 0.191 166 E C 0.323 176.976 176.600 0.087 0.000 0.982 166 E CA 0.148 56.619 56.400 0.119 0.000 0.809 166 E CB -0.146 29.608 29.700 0.090 0.000 0.756 166 E HN 0.604 nan 8.360 nan 0.000 0.459 167 M N 2.302 121.942 119.600 0.067 0.000 2.249 167 M HA 0.061 4.577 4.480 0.060 0.000 0.340 167 M C -2.134 174.156 176.300 -0.017 0.000 1.166 167 M CA -1.473 53.837 55.300 0.017 0.000 1.115 167 M CB 0.072 32.648 32.600 -0.039 0.000 1.606 167 M HN -0.153 nan 8.290 nan 0.000 0.448 168 P HA 0.062 nan 4.420 nan 0.000 0.271 168 P C -0.187 177.059 177.300 -0.090 0.000 1.216 168 P CA -0.139 62.940 63.100 -0.036 0.000 0.776 168 P CB 0.679 32.371 31.700 -0.013 0.000 0.881 169 K N 3.635 123.967 120.400 -0.113 0.000 2.059 169 K HA -0.232 4.124 4.320 0.060 0.000 0.212 169 K C 1.928 178.422 176.600 -0.176 0.000 1.050 169 K CA 2.359 58.549 56.287 -0.161 0.000 0.927 169 K CB -1.274 31.143 32.500 -0.137 0.000 0.714 169 K HN 0.468 nan 8.250 nan 0.000 0.447 170 A N 0.102 122.846 122.820 -0.126 0.000 1.978 170 A HA -0.178 4.178 4.320 0.060 0.000 0.220 170 A C 2.112 179.606 177.584 -0.150 0.000 1.170 170 A CA 2.031 53.988 52.037 -0.132 0.000 0.636 170 A CB -0.599 18.357 19.000 -0.073 0.000 0.810 170 A HN 0.477 nan 8.150 nan 0.000 0.448 171 E N -0.053 120.079 120.200 -0.113 0.000 2.072 171 E HA -0.112 4.275 4.350 0.060 0.000 0.190 171 E C 2.005 178.479 176.600 -0.210 0.000 0.982 171 E CA 1.446 57.790 56.400 -0.092 0.000 0.803 171 E CB -0.196 29.495 29.700 -0.015 0.000 0.755 171 E HN 0.617 nan 8.360 nan 0.000 0.453 172 K N 0.190 120.438 120.400 -0.254 0.000 2.032 172 K HA -0.183 4.174 4.320 0.060 0.000 0.209 172 K C 1.661 178.014 176.600 -0.411 0.000 1.048 172 K CA 1.597 57.684 56.287 -0.333 0.000 0.927 172 K CB -0.118 32.145 32.500 -0.396 0.000 0.712 172 K HN 0.055 nan 8.250 nan 0.000 0.441 173 N N 0.970 119.353 118.700 -0.528 0.000 2.094 173 N HA -0.196 4.580 4.740 0.060 0.000 0.191 173 N C 1.645 176.689 175.510 -0.775 0.000 1.023 173 N CA 1.571 54.007 53.050 -1.024 0.000 0.857 173 N CB -0.552 37.288 38.487 -1.080 0.000 1.013 173 N HN 0.348 nan 8.380 nan 0.000 0.426 174 A N 0.307 122.898 122.820 -0.382 0.000 2.019 174 A HA -0.061 4.296 4.320 0.060 0.000 0.219 174 A C 2.072 179.617 177.584 -0.066 0.000 1.164 174 A CA 1.740 53.670 52.037 -0.177 0.000 0.644 174 A CB -0.320 18.648 19.000 -0.054 0.000 0.805 174 A HN 0.257 nan 8.150 nan 0.000 0.449 175 V N -3.287 116.595 119.914 -0.053 0.000 3.528 175 V HA 0.264 4.421 4.120 0.060 0.000 0.294 175 V C 0.863 177.058 176.094 0.169 0.000 1.404 175 V CA 0.357 62.714 62.300 0.094 0.000 1.065 175 V CB -0.755 31.155 31.823 0.145 0.000 0.904 175 V HN 0.372 nan 8.190 nan 0.000 0.435 176 S N 2.126 117.847 115.700 0.034 0.000 2.546 176 S HA 0.016 4.522 4.470 0.060 0.000 0.290 176 S C 1.575 176.315 174.600 0.233 0.000 1.290 176 S CA 0.444 58.707 58.200 0.105 0.000 1.069 176 S CB 0.129 63.273 63.200 -0.092 0.000 0.846 176 S HN 0.799 nan 8.310 nan 0.000 0.495 177 H N 5.299 124.540 119.070 0.285 0.000 2.387 177 H HA -0.128 4.464 4.556 0.060 0.000 0.299 177 H C 2.075 177.556 175.328 0.256 0.000 1.099 177 H CA 1.811 58.019 56.048 0.266 0.000 1.315 177 H CB -0.487 29.439 29.762 0.274 0.000 1.380 177 H HN 0.743 nan 8.280 nan 0.000 0.513 178 R N 0.012 120.331 120.500 -0.303 0.000 2.066 178 R HA -0.079 4.298 4.340 0.060 0.000 0.232 178 R C 2.086 178.428 176.300 0.069 0.000 1.131 178 R CA 1.133 57.195 56.100 -0.062 0.000 0.955 178 R CB -0.234 29.967 30.300 -0.166 0.000 0.851 178 R HN 0.139 nan 8.270 nan 0.000 0.432 179 F N 0.859 120.755 119.950 -0.091 0.000 2.134 179 F HA -0.114 4.449 4.527 0.061 0.000 0.299 179 F C 2.469 178.259 175.800 -0.017 0.000 1.097 179 F CA 1.552 59.513 58.000 -0.064 0.000 1.264 179 F CB -0.240 38.722 39.000 -0.063 0.000 1.001 179 F HN -0.015 nan 8.300 nan 0.000 0.479 180 R N -0.215 120.421 120.500 0.228 0.000 2.081 180 R HA -0.119 4.257 4.340 0.060 0.000 0.235 180 R C 2.447 178.834 176.300 0.145 0.000 1.131 180 R CA 1.222 57.427 56.100 0.176 0.000 0.960 180 R CB -0.824 29.593 30.300 0.195 0.000 0.856 180 R HN 0.275 nan 8.270 nan 0.000 0.436 181 A N 1.202 124.128 122.820 0.177 0.000 1.902 181 A HA -0.134 4.223 4.320 0.060 0.000 0.217 181 A C 2.161 179.776 177.584 0.052 0.000 1.181 181 A CA 1.194 53.361 52.037 0.218 0.000 0.623 181 A CB -0.537 18.699 19.000 0.393 0.000 0.818 181 A HN 0.190 nan 8.150 nan 0.000 0.443 182 L N -1.132 120.018 121.223 -0.122 0.000 2.141 182 L HA -0.141 4.235 4.340 0.060 0.000 0.209 182 L C 2.491 179.207 176.870 -0.258 0.000 1.094 182 L CA 0.750 55.348 54.840 -0.403 0.000 0.763 182 L CB -0.420 41.311 42.059 -0.547 0.000 0.908 182 L HN 0.427 nan 8.230 nan 0.000 0.437 183 L N -0.121 121.043 121.223 -0.099 0.000 2.042 183 L HA -0.207 4.169 4.340 0.060 0.000 0.210 183 L C 2.572 179.446 176.870 0.007 0.000 1.076 183 L CA 1.790 56.614 54.840 -0.027 0.000 0.749 183 L CB -0.555 41.530 42.059 0.043 0.000 0.893 183 L HN 0.195 nan 8.230 nan 0.000 0.432 184 E N -0.647 119.583 120.200 0.049 0.000 2.106 184 E HA -0.209 4.178 4.350 0.060 0.000 0.192 184 E C 2.154 178.774 176.600 0.034 0.000 0.984 184 E CA 1.276 57.761 56.400 0.142 0.000 0.806 184 E CB -0.555 29.310 29.700 0.275 0.000 0.750 184 E HN 0.444 nan 8.360 nan 0.000 0.458 185 L N 1.337 122.387 121.223 -0.288 0.000 2.056 185 L HA -0.140 4.236 4.340 0.060 0.000 0.207 185 L C 2.450 179.268 176.870 -0.087 0.000 1.078 185 L CA 1.819 56.228 54.840 -0.719 0.000 0.749 185 L CB -0.597 40.974 42.059 -0.813 0.000 0.901 185 L HN 0.061 nan 8.230 nan 0.000 0.433 186 Q N -0.617 119.148 119.800 -0.059 0.000 2.061 186 Q HA -0.272 4.105 4.340 0.060 0.000 0.204 186 Q C 2.207 178.315 176.000 0.180 0.000 0.984 186 Q CA 2.003 57.874 55.803 0.114 0.000 0.846 186 Q CB -0.296 28.436 28.738 -0.010 0.000 0.902 186 Q HN 0.629 nan 8.270 nan 0.000 0.421 187 E N -0.239 120.033 120.200 0.121 0.000 2.110 187 E HA -0.217 4.170 4.350 0.060 0.000 0.193 187 E C 1.797 178.491 176.600 0.156 0.000 0.988 187 E CA 1.101 57.576 56.400 0.125 0.000 0.804 187 E CB -0.369 29.401 29.700 0.118 0.000 0.745 187 E HN 0.484 nan 8.360 nan 0.000 0.458 188 Y N 0.095 120.426 120.300 0.051 0.000 2.151 188 Y HA -0.251 4.336 4.550 0.062 0.000 0.284 188 Y C 1.904 177.726 175.900 -0.130 0.000 1.166 188 Y CA 1.978 60.073 58.100 -0.007 0.000 1.163 188 Y CB -0.612 37.845 38.460 -0.006 0.000 0.974 188 Y HN 0.003 nan 8.280 nan 0.000 0.511 189 F N -0.045 119.859 119.950 -0.077 0.000 2.416 189 F HA 0.251 4.813 4.527 0.058 0.000 0.296 189 F C 1.771 177.473 175.800 -0.163 0.000 1.099 189 F CA 0.960 58.831 58.000 -0.215 0.000 1.427 189 F CB -0.630 38.235 39.000 -0.225 0.000 1.079 189 F HN 0.200 nan 8.300 nan 0.000 0.536 190 G N -0.028 108.824 108.800 0.086 0.000 2.877 190 G HA2 -0.234 3.762 3.960 0.060 0.000 0.279 190 G HA3 -0.234 3.762 3.960 0.060 0.000 0.279 190 G C 0.369 175.293 174.900 0.040 0.000 1.431 190 G CA -0.144 44.981 45.100 0.042 0.000 0.883 190 G HN 0.143 nan 8.290 nan 0.000 0.547 191 S N 0.019 115.729 115.700 0.018 0.000 2.664 191 S HA 0.330 4.836 4.470 0.060 0.000 0.245 191 S C 1.606 176.201 174.600 -0.008 0.000 1.019 191 S CA 0.079 58.284 58.200 0.009 0.000 0.996 191 S CB 0.118 63.328 63.200 0.016 0.000 0.878 191 S HN 0.528 nan 8.310 nan 0.000 0.493 192 L N 0.126 121.340 121.223 -0.016 0.000 2.616 192 L HA 0.400 4.776 4.340 0.060 0.000 0.229 192 L C 1.904 178.757 176.870 -0.029 0.000 1.110 192 L CA 0.234 55.062 54.840 -0.021 0.000 0.884 192 L CB 0.021 42.068 42.059 -0.021 0.000 1.115 192 L HN 0.361 nan 8.230 nan 0.000 0.481 193 A N -0.275 122.521 122.820 -0.040 0.000 2.390 193 A HA 0.710 5.067 4.320 0.060 0.000 0.232 193 A C 0.819 178.367 177.584 -0.061 0.000 1.233 193 A CA 0.569 52.576 52.037 -0.050 0.000 0.907 193 A CB 0.195 19.161 19.000 -0.057 0.000 0.967 193 A HN 0.252 nan 8.150 nan 0.000 0.512 194 A N 0.000 122.785 122.820 -0.058 0.000 2.254 194 A HA 0.000 4.356 4.320 0.060 0.000 0.244 194 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 194 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486