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 2qdb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGNTVKL MYKGQPMVFR LLLVDIPXXX XXXXXXXXYG DATA SEQUENCE PEAAAFTKKM VENAKKIEVQ FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQHL RKAEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.645 176.600 0.076 0.000 0.988 6 K CA 0.000 56.311 56.287 0.040 0.000 0.838 6 K CB 0.000 32.525 32.500 0.042 0.000 1.064 7 L N 3.987 125.256 121.223 0.077 0.000 2.334 7 L HA 0.501 4.824 4.340 -0.029 0.000 0.277 7 L C 0.288 177.256 176.870 0.163 0.000 1.075 7 L CA -1.020 53.902 54.840 0.137 0.000 0.804 7 L CB 1.182 43.318 42.059 0.128 0.000 1.174 7 L HN 0.606 nan 8.230 nan 0.000 0.438 8 H N 3.837 122.973 119.070 0.110 0.000 2.469 8 H HA 0.366 4.904 4.556 -0.028 0.000 0.342 8 H C -1.151 174.237 175.328 0.100 0.000 1.115 8 H CA -0.788 55.313 56.048 0.088 0.000 1.204 8 H CB 1.621 31.443 29.762 0.101 0.000 1.492 8 H HN 0.545 nan 8.280 nan 0.000 0.499 9 K N 4.060 124.149 120.400 -0.519 0.000 2.227 9 K HA 0.235 4.538 4.320 -0.029 0.000 0.280 9 K C -0.431 175.929 176.600 -0.399 0.000 1.041 9 K CA -0.447 55.630 56.287 -0.351 0.000 0.905 9 K CB 1.444 33.718 32.500 -0.375 0.000 1.068 9 K HN 0.596 nan 8.250 nan 0.000 0.470 10 E N 3.744 123.942 120.200 -0.003 0.000 2.212 10 E HA 0.282 4.615 4.350 -0.029 0.000 0.268 10 E C -2.432 174.245 176.600 0.128 0.000 0.902 10 E CA -2.290 54.224 56.400 0.190 0.000 0.779 10 E CB 1.638 31.632 29.700 0.492 0.000 1.172 10 E HN 0.335 nan 8.360 nan 0.000 0.409 11 P HA 0.194 nan 4.420 nan 0.000 0.275 11 P C -1.224 176.151 177.300 0.126 0.000 1.228 11 P CA -0.089 63.059 63.100 0.079 0.000 0.786 11 P CB 1.174 32.910 31.700 0.058 0.000 0.927 12 A N 1.918 124.781 122.820 0.071 0.000 2.609 12 A HA 0.749 5.052 4.320 -0.029 0.000 0.291 12 A C -0.986 176.619 177.584 0.034 0.000 1.096 12 A CA -0.454 51.631 52.037 0.081 0.000 0.684 12 A CB 1.210 20.214 19.000 0.006 0.000 1.282 12 A HN 0.419 nan 8.150 nan 0.000 0.412 13 T N 1.245 115.826 114.554 0.044 0.000 2.848 13 T HA 0.497 4.830 4.350 -0.029 0.000 0.285 13 T C -0.527 174.187 174.700 0.023 0.000 0.995 13 T CA -0.361 61.756 62.100 0.027 0.000 0.970 13 T CB 1.185 70.074 68.868 0.035 0.000 0.976 13 T HN 0.857 nan 8.240 nan 0.000 0.441 14 L N 3.933 125.160 121.223 0.005 0.000 2.456 14 L HA 0.398 4.721 4.340 -0.029 0.000 0.272 14 L C 0.308 177.191 176.870 0.021 0.000 1.189 14 L CA 0.544 55.387 54.840 0.006 0.000 0.846 14 L CB -0.085 41.969 42.059 -0.009 0.000 1.111 14 L HN 0.783 nan 8.230 nan 0.000 0.475 15 I N 2.080 122.669 120.570 0.032 0.000 3.673 15 I HA 0.221 4.374 4.170 -0.029 0.000 0.281 15 I C 0.227 176.360 176.117 0.027 0.000 1.182 15 I CA -0.108 61.214 61.300 0.036 0.000 1.391 15 I CB 0.203 38.235 38.000 0.054 0.000 1.383 15 I HN 0.596 nan 8.210 nan 0.000 0.456 16 K N 1.409 121.826 120.400 0.029 0.000 2.561 16 K HA 0.600 4.903 4.320 -0.029 0.000 0.254 16 K C -1.541 175.070 176.600 0.018 0.000 0.942 16 K CA -0.550 55.749 56.287 0.020 0.000 0.818 16 K CB 2.229 34.742 32.500 0.022 0.000 1.306 16 K HN 0.031 nan 8.250 nan 0.000 0.435 17 A N 4.654 127.479 122.820 0.008 0.000 2.363 17 A HA 0.446 4.749 4.320 -0.029 0.000 0.270 17 A C 0.490 178.079 177.584 0.009 0.000 1.121 17 A CA -0.453 51.587 52.037 0.005 0.000 0.800 17 A CB 0.049 19.047 19.000 -0.004 0.000 1.052 17 A HN 0.795 nan 8.150 nan 0.000 0.493 18 I N 0.185 120.761 120.570 0.011 0.000 3.345 18 I HA 0.205 4.358 4.170 -0.029 0.000 0.258 18 I C 0.322 176.442 176.117 0.004 0.000 1.134 18 I CA 0.492 61.796 61.300 0.007 0.000 1.457 18 I CB 0.200 38.205 38.000 0.007 0.000 1.425 18 I HN 0.850 nan 8.210 nan 0.000 0.461 19 D N -0.967 119.438 120.400 0.007 0.000 2.851 19 D HA 0.140 4.763 4.640 -0.029 0.000 0.339 19 D C 0.878 177.190 176.300 0.019 0.000 1.347 19 D CA 0.096 54.101 54.000 0.009 0.000 0.888 19 D CB 0.186 40.984 40.800 -0.002 0.000 1.431 19 D HN -0.006 nan 8.370 nan 0.000 0.509 20 G N 0.012 108.826 108.800 0.024 0.000 2.574 20 G HA2 -0.292 3.651 3.960 -0.029 0.000 0.220 20 G HA3 -0.292 3.651 3.960 -0.029 0.000 0.220 20 G C 0.898 175.814 174.900 0.028 0.000 1.173 20 G CA 1.819 46.941 45.100 0.036 0.000 0.772 20 G HN 0.829 nan 8.290 nan 0.000 0.585 21 N N -0.552 118.152 118.700 0.006 0.000 2.351 21 N HA 0.162 4.885 4.740 -0.029 0.000 0.254 21 N C -0.709 174.801 175.510 0.001 0.000 1.241 21 N CA -0.106 52.944 53.050 -0.001 0.000 0.883 21 N CB 0.400 38.877 38.487 -0.016 0.000 1.202 21 N HN 0.088 nan 8.380 nan 0.000 0.512 22 T N -0.062 114.497 114.554 0.009 0.000 2.991 22 T HA 0.565 4.898 4.350 -0.029 0.000 0.303 22 T C -0.617 174.102 174.700 0.031 0.000 1.015 22 T CA -0.714 61.398 62.100 0.020 0.000 1.007 22 T CB 1.906 70.775 68.868 0.002 0.000 1.034 22 T HN 0.177 nan 8.240 nan 0.000 0.446 23 V N -0.014 119.936 119.914 0.060 0.000 3.049 23 V HA 0.806 4.909 4.120 -0.029 0.000 0.309 23 V C -0.982 175.179 176.094 0.111 0.000 1.148 23 V CA -1.303 61.032 62.300 0.058 0.000 0.990 23 V CB 2.283 34.120 31.823 0.023 0.000 1.039 23 V HN 0.864 nan 8.190 nan 0.000 0.430 24 K N 2.565 123.019 120.400 0.090 0.000 2.235 24 K HA 0.821 5.124 4.320 -0.029 0.000 0.266 24 K C -1.421 175.253 176.600 0.123 0.000 0.980 24 K CA -0.640 55.722 56.287 0.126 0.000 0.849 24 K CB 1.382 33.931 32.500 0.083 0.000 1.098 24 K HN 0.841 nan 8.250 nan 0.000 0.445 25 L N 2.812 124.153 121.223 0.198 0.000 2.257 25 L HA 0.571 4.894 4.340 -0.029 0.000 0.257 25 L C -0.722 176.270 176.870 0.203 0.000 1.033 25 L CA -1.482 53.445 54.840 0.145 0.000 0.835 25 L CB 1.814 43.894 42.059 0.035 0.000 1.398 25 L HN 0.624 nan 8.230 nan 0.000 0.429 26 M N 1.889 121.586 119.600 0.162 0.000 2.047 26 M HA 0.351 4.813 4.480 -0.029 0.000 0.342 26 M C -1.700 174.741 176.300 0.236 0.000 1.058 26 M CA -0.205 55.197 55.300 0.169 0.000 0.991 26 M CB 0.468 33.127 32.600 0.099 0.000 1.474 26 M HN 0.354 nan 8.290 nan 0.000 0.419 27 Y N 4.808 125.206 120.300 0.163 0.000 2.331 27 Y HA 0.472 5.005 4.550 -0.028 0.000 0.334 27 Y C -0.509 175.493 175.900 0.170 0.000 0.960 27 Y CA -0.818 57.395 58.100 0.188 0.000 1.130 27 Y CB 1.034 39.705 38.460 0.352 0.000 1.164 27 Y HN 0.769 nan 8.280 nan 0.000 0.458 28 K N 5.084 125.262 120.400 -0.370 0.000 3.974 28 K HA -0.185 4.118 4.320 -0.029 0.000 0.280 28 K C 0.773 177.296 176.600 -0.128 0.000 0.949 28 K CA 0.877 56.960 56.287 -0.340 0.000 0.817 28 K CB -1.536 30.611 32.500 -0.588 0.000 1.535 28 K HN 1.375 nan 8.250 nan 0.000 0.444 29 G N 0.828 109.599 108.800 -0.050 0.000 2.337 29 G HA2 -0.344 3.599 3.960 -0.029 0.000 0.290 29 G HA3 -0.344 3.599 3.960 -0.029 0.000 0.290 29 G C -0.172 174.738 174.900 0.017 0.000 1.003 29 G CA 1.191 46.286 45.100 -0.008 0.000 0.825 29 G HN 0.573 nan 8.290 nan 0.000 0.509 30 Q N -1.305 118.524 119.800 0.048 0.000 2.386 30 Q HA 0.342 4.664 4.340 -0.029 0.000 0.274 30 Q C -3.000 173.086 176.000 0.143 0.000 1.011 30 Q CA -1.799 54.053 55.803 0.083 0.000 0.867 30 Q CB 2.947 31.732 28.738 0.079 0.000 1.409 30 Q HN 0.113 nan 8.270 nan 0.000 0.395 31 P HA 0.295 nan 4.420 nan 0.000 0.279 31 P C -1.174 176.224 177.300 0.163 0.000 1.239 31 P CA -0.127 63.060 63.100 0.145 0.000 0.789 31 P CB 0.686 32.444 31.700 0.096 0.000 0.933 32 M N 2.236 121.964 119.600 0.214 0.000 2.365 32 M HA 0.267 4.730 4.480 -0.029 0.000 0.288 32 M C -1.642 174.750 176.300 0.154 0.000 1.152 32 M CA -0.943 54.445 55.300 0.146 0.000 0.948 32 M CB 1.996 34.679 32.600 0.137 0.000 1.729 32 M HN -0.100 nan 8.290 nan 0.000 0.487 33 V N 4.492 124.421 119.914 0.025 0.000 2.530 33 V HA 0.354 4.457 4.120 -0.029 0.000 0.282 33 V C -0.805 175.240 176.094 -0.082 0.000 1.048 33 V CA 0.282 62.609 62.300 0.045 0.000 0.997 33 V CB 0.899 32.727 31.823 0.009 0.000 0.987 33 V HN 0.611 nan 8.190 nan 0.000 0.477 34 F N 3.773 123.712 119.950 -0.018 0.000 2.495 34 F HA 0.694 5.203 4.527 -0.029 0.000 0.327 34 F C 0.169 175.933 175.800 -0.060 0.000 1.103 34 F CA -0.805 57.163 58.000 -0.054 0.000 0.949 34 F CB 1.871 40.805 39.000 -0.110 0.000 1.142 34 F HN 0.332 nan 8.300 nan 0.000 0.457 35 R N 3.187 123.735 120.500 0.079 0.000 2.310 35 R HA 0.550 4.873 4.340 -0.029 0.000 0.324 35 R C -1.681 174.619 176.300 -0.001 0.000 0.955 35 R CA -0.709 55.402 56.100 0.018 0.000 0.830 35 R CB 0.407 30.690 30.300 -0.030 0.000 1.154 35 R HN 0.565 nan 8.270 nan 0.000 0.458 36 L N 5.540 126.753 121.223 -0.016 0.000 2.562 36 L HA 0.123 4.446 4.340 -0.029 0.000 0.271 36 L C 0.292 177.107 176.870 -0.091 0.000 1.167 36 L CA 0.649 55.454 54.840 -0.058 0.000 0.917 36 L CB -0.017 42.018 42.059 -0.040 0.000 1.187 36 L HN 0.582 nan 8.230 nan 0.000 0.482 37 L N 5.396 126.509 121.223 -0.184 0.000 2.506 37 L HA -0.054 4.269 4.340 -0.029 0.000 0.281 37 L C 1.041 177.861 176.870 -0.083 0.000 1.228 37 L CA -0.126 54.589 54.840 -0.208 0.000 0.850 37 L CB 0.110 41.854 42.059 -0.524 0.000 1.110 37 L HN 0.570 nan 8.230 nan 0.000 0.496 38 L N 2.134 123.348 121.223 -0.015 0.000 3.839 38 L HA -0.202 4.120 4.340 -0.029 0.000 0.416 38 L C -0.439 176.446 176.870 0.026 0.000 1.195 38 L CA 0.188 55.056 54.840 0.046 0.000 0.946 38 L CB -1.686 40.451 42.059 0.130 0.000 1.891 38 L HN 0.490 nan 8.230 nan 0.000 0.963 39 V N -4.154 115.755 119.914 -0.007 0.000 2.525 39 V HA 0.737 4.840 4.120 -0.029 0.000 0.299 39 V C -0.224 175.847 176.094 -0.038 0.000 1.034 39 V CA -0.783 61.506 62.300 -0.019 0.000 0.863 39 V CB 2.228 34.042 31.823 -0.015 0.000 0.999 39 V HN 0.052 nan 8.190 nan 0.000 0.423 40 D N 4.424 124.793 120.400 -0.053 0.000 2.185 40 D HA 0.614 5.237 4.640 -0.029 0.000 0.247 40 D C -0.470 175.788 176.300 -0.071 0.000 1.027 40 D CA -0.160 53.803 54.000 -0.062 0.000 0.861 40 D CB 2.769 43.522 40.800 -0.079 0.000 1.202 40 D HN 0.653 nan 8.370 nan 0.000 0.453 41 I N 3.064 123.597 120.570 -0.061 0.000 2.405 41 I HA 0.193 4.346 4.170 -0.029 0.000 0.280 41 I C -1.650 174.430 176.117 -0.061 0.000 1.027 41 I CA -1.534 59.728 61.300 -0.063 0.000 1.161 41 I CB 1.046 39.021 38.000 -0.043 0.000 1.300 41 I HN 0.117 nan 8.210 nan 0.000 0.463 55 G N 1.689 110.506 108.800 0.028 0.000 2.459 55 G HA2 -0.202 3.741 3.960 -0.029 0.000 0.217 55 G HA3 -0.202 3.741 3.960 -0.029 0.000 0.217 55 G C -0.652 174.260 174.900 0.020 0.000 1.183 55 G CA 1.480 46.587 45.100 0.012 0.000 0.776 55 G HN 0.240 nan 8.290 nan 0.000 0.552 56 P HA -0.016 nan 4.420 nan 0.000 0.216 56 P C 1.517 178.844 177.300 0.046 0.000 1.150 56 P CA 1.339 64.448 63.100 0.014 0.000 0.837 56 P CB 0.055 31.750 31.700 -0.010 0.000 0.786 57 E N -0.401 119.843 120.200 0.073 0.000 2.051 57 E HA -0.137 4.196 4.350 -0.029 0.000 0.192 57 E C 2.159 178.830 176.600 0.118 0.000 0.991 57 E CA 1.505 57.974 56.400 0.115 0.000 0.799 57 E CB -1.029 28.787 29.700 0.194 0.000 0.748 57 E HN 0.097 nan 8.360 nan 0.000 0.449 58 A N 1.174 124.045 122.820 0.084 0.000 1.883 58 A HA -0.188 4.115 4.320 -0.029 0.000 0.217 58 A C 2.401 180.058 177.584 0.121 0.000 1.186 58 A CA 2.098 54.175 52.037 0.068 0.000 0.624 58 A CB -1.072 17.936 19.000 0.015 0.000 0.822 58 A HN 0.302 nan 8.150 nan 0.000 0.444 59 A N -0.172 122.695 122.820 0.077 0.000 1.883 59 A HA 0.073 4.376 4.320 -0.029 0.000 0.217 59 A C 2.552 180.180 177.584 0.074 0.000 1.186 59 A CA 2.549 54.623 52.037 0.061 0.000 0.624 59 A CB -1.170 17.849 19.000 0.033 0.000 0.822 59 A HN 1.162 nan 8.150 nan 0.000 0.444 60 A N -1.277 121.594 122.820 0.085 0.000 1.877 60 A HA -0.054 4.248 4.320 -0.029 0.000 0.216 60 A C 2.081 179.724 177.584 0.098 0.000 1.186 60 A CA 1.674 53.756 52.037 0.076 0.000 0.620 60 A CB -0.797 18.250 19.000 0.077 0.000 0.822 60 A HN 0.691 nan 8.150 nan 0.000 0.443 61 F N 1.286 121.234 119.950 -0.003 0.000 2.043 61 F HA -0.211 4.300 4.527 -0.027 0.000 0.297 61 F C 2.575 178.366 175.800 -0.016 0.000 1.121 61 F CA 2.553 60.547 58.000 -0.010 0.000 1.199 61 F CB -0.723 38.269 39.000 -0.013 0.000 0.968 61 F HN 0.217 nan 8.300 nan 0.000 0.478 62 T N 0.532 115.185 114.554 0.164 0.000 2.746 62 T HA -0.255 4.077 4.350 -0.029 0.000 0.267 62 T C 1.989 176.654 174.700 -0.059 0.000 1.039 62 T CA 1.734 63.854 62.100 0.033 0.000 1.142 62 T CB -0.388 68.534 68.868 0.090 0.000 0.866 62 T HN 0.267 nan 8.240 nan 0.000 0.444 63 K N 1.103 121.489 120.400 -0.024 0.000 2.032 63 K HA -0.174 4.129 4.320 -0.029 0.000 0.209 63 K C 2.372 178.928 176.600 -0.073 0.000 1.048 63 K CA 1.570 57.836 56.287 -0.035 0.000 0.927 63 K CB -0.121 32.373 32.500 -0.011 0.000 0.712 63 K HN 0.188 nan 8.250 nan 0.000 0.441 64 K N 0.258 120.593 120.400 -0.107 0.000 2.057 64 K HA -0.112 4.191 4.320 -0.029 0.000 0.207 64 K C 2.261 178.754 176.600 -0.177 0.000 1.049 64 K CA 1.560 57.767 56.287 -0.134 0.000 0.931 64 K CB -0.059 32.349 32.500 -0.153 0.000 0.714 64 K HN 0.184 nan 8.250 nan 0.000 0.440 65 M N 0.540 119.976 119.600 -0.273 0.000 2.080 65 M HA -0.189 4.273 4.480 -0.029 0.000 0.260 65 M C 2.143 178.357 176.300 -0.145 0.000 1.068 65 M CA 1.853 56.999 55.300 -0.257 0.000 1.109 65 M CB -0.067 32.324 32.600 -0.350 0.000 1.342 65 M HN 0.169 nan 8.290 nan 0.000 0.405 66 V N -2.603 117.243 119.914 -0.113 0.000 2.407 66 V HA -0.133 3.970 4.120 -0.029 0.000 0.245 66 V C 1.654 177.714 176.094 -0.058 0.000 1.041 66 V CA 1.516 63.772 62.300 -0.075 0.000 1.040 66 V CB -1.170 30.617 31.823 -0.060 0.000 0.671 66 V HN 0.438 nan 8.190 nan 0.000 0.455 67 E N 1.281 121.447 120.200 -0.057 0.000 2.150 67 E HA -0.143 4.189 4.350 -0.029 0.000 0.193 67 E C 1.623 178.198 176.600 -0.042 0.000 0.985 67 E CA 1.368 57.743 56.400 -0.041 0.000 0.814 67 E CB -0.284 29.394 29.700 -0.037 0.000 0.752 67 E HN 0.629 nan 8.360 nan 0.000 0.466 68 N N 0.522 119.188 118.700 -0.056 0.000 2.398 68 N HA 0.063 4.786 4.740 -0.029 0.000 0.188 68 N C 0.072 175.555 175.510 -0.045 0.000 1.122 68 N CA 0.155 53.175 53.050 -0.051 0.000 0.866 68 N CB 0.337 38.787 38.487 -0.062 0.000 0.970 68 N HN 0.021 nan 8.380 nan 0.000 0.462 69 A N 1.337 124.129 122.820 -0.047 0.000 2.351 69 A HA 0.185 4.487 4.320 -0.029 0.000 0.257 69 A C 1.184 178.753 177.584 -0.025 0.000 1.087 69 A CA -0.284 51.730 52.037 -0.037 0.000 0.798 69 A CB 0.462 19.439 19.000 -0.039 0.000 1.033 69 A HN 0.327 nan 8.150 nan 0.000 0.488 70 K N 0.223 120.612 120.400 -0.020 0.000 2.358 70 K HA 0.184 4.487 4.320 -0.029 0.000 0.200 70 K C -0.146 176.448 176.600 -0.011 0.000 1.030 70 K CA 0.277 56.556 56.287 -0.014 0.000 1.097 70 K CB 0.038 32.531 32.500 -0.013 0.000 0.862 70 K HN 0.618 nan 8.250 nan 0.000 0.534 71 K N 0.908 121.301 120.400 -0.011 0.000 2.589 71 K HA 0.337 4.639 4.320 -0.029 0.000 0.253 71 K C -1.420 175.177 176.600 -0.006 0.000 0.974 71 K CA -0.776 55.507 56.287 -0.008 0.000 0.835 71 K CB 1.495 33.990 32.500 -0.009 0.000 1.272 71 K HN -0.148 nan 8.250 nan 0.000 0.444 72 I N 2.367 122.932 120.570 -0.009 0.000 2.474 72 I HA 0.375 4.528 4.170 -0.029 0.000 0.294 72 I C -0.464 175.645 176.117 -0.013 0.000 1.005 72 I CA -0.561 60.729 61.300 -0.016 0.000 1.113 72 I CB 1.745 39.720 38.000 -0.041 0.000 1.289 72 I HN 0.796 nan 8.210 nan 0.000 0.436 73 E N 4.167 124.373 120.200 0.009 0.000 2.293 73 E HA 0.540 4.873 4.350 -0.029 0.000 0.270 73 E C -1.331 175.263 176.600 -0.009 0.000 0.879 73 E CA -0.710 55.695 56.400 0.009 0.000 0.756 73 E CB 3.291 32.991 29.700 0.001 0.000 1.208 73 E HN 0.209 nan 8.360 nan 0.000 0.428 74 V N 2.759 122.610 119.914 -0.105 0.000 2.398 74 V HA 0.236 4.339 4.120 -0.029 0.000 0.286 74 V C -0.445 175.583 176.094 -0.110 0.000 1.026 74 V CA -0.416 61.709 62.300 -0.291 0.000 0.868 74 V CB 1.450 32.882 31.823 -0.652 0.000 0.982 74 V HN 0.619 nan 8.190 nan 0.000 0.443 75 Q N 4.458 124.251 119.800 -0.012 0.000 2.394 75 Q HA 0.458 4.781 4.340 -0.029 0.000 0.261 75 Q C -1.386 174.731 176.000 0.195 0.000 1.023 75 Q CA -0.544 55.374 55.803 0.193 0.000 0.720 75 Q CB 1.000 30.006 28.738 0.445 0.000 1.241 75 Q HN 0.595 nan 8.270 nan 0.000 0.483 76 F N 1.628 121.734 119.950 0.259 0.000 2.450 76 F HA 0.126 4.636 4.527 -0.028 0.000 0.339 76 F C 1.162 177.125 175.800 0.272 0.000 1.146 76 F CA 0.329 58.461 58.000 0.219 0.000 1.267 76 F CB 0.583 39.686 39.000 0.172 0.000 1.178 76 F HN 0.564 nan 8.300 nan 0.000 0.585 77 D N 0.805 121.470 120.400 0.443 0.000 2.496 77 D HA 0.131 4.754 4.640 -0.029 0.000 0.283 77 D C 0.877 177.331 176.300 0.257 0.000 1.214 77 D CA -0.223 54.005 54.000 0.381 0.000 1.089 77 D CB 0.813 41.828 40.800 0.358 0.000 1.141 77 D HN 0.584 nan 8.370 nan 0.000 0.580 78 K N -0.754 119.754 120.400 0.180 0.000 2.393 78 K HA 0.265 4.568 4.320 -0.029 0.000 0.193 78 K C 1.005 177.658 176.600 0.088 0.000 1.026 78 K CA -0.239 56.117 56.287 0.116 0.000 1.064 78 K CB 0.346 32.894 32.500 0.080 0.000 0.833 78 K HN 0.193 nan 8.250 nan 0.000 0.521 79 G N 1.064 109.926 108.800 0.103 0.000 2.630 79 G HA2 0.114 4.057 3.960 -0.029 0.000 0.223 79 G HA3 0.114 4.057 3.960 -0.029 0.000 0.223 79 G C -0.962 173.979 174.900 0.069 0.000 1.434 79 G CA -0.803 44.336 45.100 0.065 0.000 1.057 79 G HN 0.215 nan 8.290 nan 0.000 0.570 80 Q N -0.469 119.362 119.800 0.051 0.000 2.300 80 Q HA 0.165 4.488 4.340 -0.029 0.000 0.280 80 Q C 0.793 176.873 176.000 0.133 0.000 1.033 80 Q CA 0.081 55.923 55.803 0.065 0.000 0.903 80 Q CB 0.991 29.760 28.738 0.052 0.000 1.195 80 Q HN 0.284 nan 8.270 nan 0.000 0.386 81 R N 0.244 120.788 120.500 0.074 0.000 2.276 81 R HA 0.037 4.359 4.340 -0.029 0.000 0.196 81 R C 0.422 176.813 176.300 0.152 0.000 0.961 81 R CA 0.542 56.708 56.100 0.109 0.000 1.024 81 R CB 0.424 30.561 30.300 -0.271 0.000 0.940 81 R HN 0.733 nan 8.270 nan 0.000 0.480 82 T N -1.776 112.833 114.554 0.091 0.000 2.912 82 T HA 0.448 4.781 4.350 -0.029 0.000 0.299 82 T C -0.718 174.028 174.700 0.077 0.000 1.052 82 T CA -1.236 60.897 62.100 0.055 0.000 0.996 82 T CB 2.284 71.154 68.868 0.004 0.000 1.070 82 T HN 0.026 nan 8.240 nan 0.000 0.465 83 D N 1.215 121.633 120.400 0.030 0.000 2.478 83 D HA 0.240 4.863 4.640 -0.029 0.000 0.269 83 D C 1.544 177.828 176.300 -0.028 0.000 1.232 83 D CA -0.929 53.075 54.000 0.007 0.000 1.059 83 D CB 0.773 41.507 40.800 -0.111 0.000 1.104 83 D HN 0.751 nan 8.370 nan 0.000 0.566 84 K N -0.766 119.565 120.400 -0.116 0.000 2.160 84 K HA -0.238 4.064 4.320 -0.029 0.000 0.206 84 K C 0.975 177.387 176.600 -0.313 0.000 1.047 84 K CA 1.269 57.403 56.287 -0.255 0.000 0.930 84 K CB -0.654 31.594 32.500 -0.420 0.000 0.720 84 K HN 0.424 nan 8.250 nan 0.000 0.450 85 Y N 0.988 121.277 120.300 -0.018 0.000 2.462 85 Y HA 0.229 4.762 4.550 -0.028 0.000 0.293 85 Y C 1.450 177.332 175.900 -0.030 0.000 1.195 85 Y CA 0.240 58.325 58.100 -0.023 0.000 1.276 85 Y CB 0.154 38.594 38.460 -0.032 0.000 1.082 85 Y HN 0.423 nan 8.280 nan 0.000 0.514 86 G N 0.716 109.548 108.800 0.053 0.000 2.148 86 G HA2 -0.321 3.622 3.960 -0.029 0.000 0.254 86 G HA3 -0.321 3.622 3.960 -0.029 0.000 0.254 86 G C 0.278 175.166 174.900 -0.019 0.000 0.981 86 G CA -0.280 44.830 45.100 0.017 0.000 0.670 86 G HN 0.370 nan 8.290 nan 0.000 0.528 87 R N 0.340 120.831 120.500 -0.014 0.000 2.357 87 R HA 0.501 4.824 4.340 -0.029 0.000 0.296 87 R C 1.068 177.270 176.300 -0.164 0.000 1.052 87 R CA 0.003 56.045 56.100 -0.097 0.000 0.988 87 R CB 0.954 31.229 30.300 -0.042 0.000 1.025 87 R HN 0.282 nan 8.270 nan 0.000 0.469 88 G N 3.247 111.790 108.800 -0.428 0.000 2.340 88 G HA2 0.159 4.102 3.960 -0.029 0.000 0.245 88 G HA3 0.159 4.102 3.960 -0.029 0.000 0.245 88 G C -0.112 174.727 174.900 -0.101 0.000 1.294 88 G CA -0.498 44.358 45.100 -0.406 0.000 0.896 88 G HN 0.398 nan 8.290 nan 0.000 0.522 89 L N 2.229 123.527 121.223 0.125 0.000 2.264 89 L HA 0.635 4.958 4.340 -0.029 0.000 0.287 89 L C 0.509 177.402 176.870 0.038 0.000 1.039 89 L CA -0.323 54.560 54.840 0.073 0.000 0.829 89 L CB 0.812 42.931 42.059 0.099 0.000 1.211 89 L HN 0.698 nan 8.230 nan 0.000 0.427 90 A N 2.723 125.481 122.820 -0.103 0.000 2.581 90 A HA 0.725 5.028 4.320 -0.029 0.000 0.290 90 A C -1.921 175.458 177.584 -0.342 0.000 1.119 90 A CA -0.538 51.332 52.037 -0.277 0.000 0.670 90 A CB 0.989 19.721 19.000 -0.445 0.000 1.280 90 A HN 0.402 nan 8.150 nan 0.000 0.425 91 Y N 0.640 120.913 120.300 -0.044 0.000 2.326 91 Y HA 0.531 5.064 4.550 -0.029 0.000 0.337 91 Y C 0.255 176.028 175.900 -0.213 0.000 1.023 91 Y CA -0.554 57.483 58.100 -0.105 0.000 1.143 91 Y CB 1.005 39.478 38.460 0.022 0.000 1.183 91 Y HN 0.315 nan 8.280 nan 0.000 0.485 92 I N 4.618 125.073 120.570 -0.193 0.000 2.354 92 I HA 0.210 4.363 4.170 -0.029 0.000 0.292 92 I C -0.837 175.090 176.117 -0.317 0.000 0.989 92 I CA -1.488 59.688 61.300 -0.207 0.000 1.188 92 I CB 0.653 38.540 38.000 -0.188 0.000 1.342 92 I HN 0.519 nan 8.210 nan 0.000 0.457 93 Y N 3.979 124.233 120.300 -0.077 0.000 2.335 93 Y HA 0.628 5.161 4.550 -0.027 0.000 0.338 93 Y C 0.437 176.296 175.900 -0.068 0.000 0.977 93 Y CA -0.850 57.214 58.100 -0.061 0.000 1.114 93 Y CB 1.901 40.325 38.460 -0.061 0.000 1.182 93 Y HN 0.626 nan 8.280 nan 0.000 0.463 94 A N 2.561 125.413 122.820 0.054 0.000 2.273 94 A HA 0.521 4.824 4.320 -0.029 0.000 0.315 94 A C -0.277 177.321 177.584 0.023 0.000 1.256 94 A CA -0.698 51.343 52.037 0.007 0.000 0.851 94 A CB 0.103 19.075 19.000 -0.047 0.000 1.172 94 A HN 0.901 nan 8.150 nan 0.000 0.508 95 D N 1.939 122.349 120.400 0.017 0.000 2.751 95 D HA -0.223 4.400 4.640 -0.029 0.000 0.233 95 D C 1.189 177.506 176.300 0.028 0.000 1.149 95 D CA 2.634 56.640 54.000 0.010 0.000 0.682 95 D CB -1.250 39.547 40.800 -0.005 0.000 1.068 95 D HN 1.894 nan 8.370 nan 0.000 0.429 96 G N -1.360 107.477 108.800 0.061 0.000 2.199 96 G HA2 -0.334 3.609 3.960 -0.029 0.000 0.254 96 G HA3 -0.334 3.609 3.960 -0.029 0.000 0.254 96 G C 0.182 175.189 174.900 0.178 0.000 0.982 96 G CA 0.517 45.661 45.100 0.073 0.000 0.632 96 G HN 0.327 nan 8.290 nan 0.000 0.529 97 K N 0.573 121.063 120.400 0.150 0.000 2.185 97 K HA 0.514 4.817 4.320 -0.029 0.000 0.269 97 K C 0.278 176.909 176.600 0.051 0.000 0.987 97 K CA -0.888 55.468 56.287 0.115 0.000 0.865 97 K CB 1.523 34.050 32.500 0.045 0.000 1.090 97 K HN 0.316 nan 8.250 nan 0.000 0.450 98 M N 4.433 123.993 119.600 -0.067 0.000 2.194 98 M HA -0.024 4.439 4.480 -0.029 0.000 0.347 98 M C 0.722 176.905 176.300 -0.194 0.000 1.439 98 M CA -0.020 55.014 55.300 -0.443 0.000 1.131 98 M CB 0.650 32.923 32.600 -0.545 0.000 1.733 98 M HN 0.357 nan 8.290 nan 0.000 0.467 99 V N 5.053 124.858 119.914 -0.183 0.000 2.407 99 V HA -0.290 3.813 4.120 -0.029 0.000 0.248 99 V C 1.623 177.720 176.094 0.006 0.000 1.055 99 V CA 2.119 64.397 62.300 -0.036 0.000 1.049 99 V CB -1.068 30.726 31.823 -0.049 0.000 0.662 99 V HN 0.828 nan 8.190 nan 0.000 0.455 100 N N 0.436 119.104 118.700 -0.053 0.000 2.036 100 N HA -0.222 4.501 4.740 -0.029 0.000 0.195 100 N C 1.920 177.434 175.510 0.006 0.000 1.037 100 N CA 1.810 54.859 53.050 -0.001 0.000 0.855 100 N CB -0.345 38.174 38.487 0.053 0.000 1.033 100 N HN 0.577 nan 8.380 nan 0.000 0.423 101 E N 0.285 120.476 120.200 -0.014 0.000 2.072 101 E HA -0.095 4.238 4.350 -0.029 0.000 0.191 101 E C 1.858 178.446 176.600 -0.021 0.000 0.985 101 E CA 0.908 57.291 56.400 -0.027 0.000 0.801 101 E CB -0.078 29.597 29.700 -0.042 0.000 0.750 101 E HN 0.370 nan 8.360 nan 0.000 0.452 102 A N 1.449 124.291 122.820 0.036 0.000 1.883 102 A HA -0.189 4.114 4.320 -0.029 0.000 0.217 102 A C 2.267 179.833 177.584 -0.031 0.000 1.186 102 A CA 1.214 53.319 52.037 0.112 0.000 0.624 102 A CB -0.789 18.398 19.000 0.313 0.000 0.822 102 A HN 0.293 nan 8.150 nan 0.000 0.444 103 L N -0.576 120.631 121.223 -0.027 0.000 1.989 103 L HA -0.214 4.109 4.340 -0.029 0.000 0.211 103 L C 2.611 179.340 176.870 -0.234 0.000 1.071 103 L CA 1.583 56.262 54.840 -0.269 0.000 0.749 103 L CB -0.588 41.420 42.059 -0.084 0.000 0.890 103 L HN 0.283 nan 8.230 nan 0.000 0.431 104 V N -0.340 119.510 119.914 -0.107 0.000 2.287 104 V HA -0.298 3.805 4.120 -0.029 0.000 0.248 104 V C 2.612 178.673 176.094 -0.056 0.000 1.053 104 V CA 1.983 64.249 62.300 -0.058 0.000 1.027 104 V CB -0.661 31.149 31.823 -0.021 0.000 0.646 104 V HN 0.420 nan 8.190 nan 0.000 0.447 105 R N 0.549 121.000 120.500 -0.082 0.000 2.120 105 R HA -0.166 4.157 4.340 -0.029 0.000 0.234 105 R C 2.111 178.356 176.300 -0.091 0.000 1.123 105 R CA 1.536 57.591 56.100 -0.074 0.000 0.975 105 R CB -0.564 29.697 30.300 -0.065 0.000 0.866 105 R HN 0.484 nan 8.270 nan 0.000 0.446 106 Q N -0.627 119.063 119.800 -0.183 0.000 2.482 106 Q HA 0.155 4.478 4.340 -0.029 0.000 0.209 106 Q C 0.539 176.404 176.000 -0.225 0.000 0.961 106 Q CA 0.894 56.549 55.803 -0.246 0.000 0.945 106 Q CB 0.111 28.531 28.738 -0.530 0.000 1.012 106 Q HN 0.526 nan 8.270 nan 0.000 0.515 107 G N 0.066 108.782 108.800 -0.140 0.000 2.179 107 G HA2 -0.266 3.677 3.960 -0.029 0.000 0.257 107 G HA3 -0.266 3.677 3.960 -0.029 0.000 0.257 107 G C 0.323 175.021 174.900 -0.337 0.000 1.010 107 G CA 0.595 45.637 45.100 -0.096 0.000 0.736 107 G HN 0.425 nan 8.290 nan 0.000 0.513 108 L N -0.462 120.553 121.223 -0.347 0.000 2.653 108 L HA 0.621 4.944 4.340 -0.029 0.000 0.231 108 L C 1.119 177.838 176.870 -0.252 0.000 1.153 108 L CA 0.619 55.246 54.840 -0.355 0.000 0.933 108 L CB -0.088 41.741 42.059 -0.383 0.000 1.175 108 L HN 0.714 nan 8.230 nan 0.000 0.473 109 A N -0.397 122.286 122.820 -0.228 0.000 2.583 109 A HA 0.559 4.862 4.320 -0.029 0.000 0.292 109 A C -1.291 176.229 177.584 -0.106 0.000 1.045 109 A CA -0.807 51.133 52.037 -0.162 0.000 0.672 109 A CB 1.249 20.185 19.000 -0.107 0.000 1.283 109 A HN 0.002 nan 8.150 nan 0.000 0.419 110 K N 0.333 120.678 120.400 -0.091 0.000 2.185 110 K HA 0.661 4.963 4.320 -0.029 0.000 0.240 110 K C -0.644 175.952 176.600 -0.006 0.000 0.983 110 K CA -0.858 55.428 56.287 -0.002 0.000 0.873 110 K CB 2.039 34.517 32.500 -0.036 0.000 1.118 110 K HN 0.409 nan 8.250 nan 0.000 0.441 111 V N 2.129 122.058 119.914 0.025 0.000 2.508 111 V HA 0.143 4.245 4.120 -0.029 0.000 0.281 111 V C 0.396 176.447 176.094 -0.071 0.000 1.041 111 V CA -0.311 61.990 62.300 0.003 0.000 1.016 111 V CB 0.739 32.580 31.823 0.029 0.000 0.984 111 V HN 0.875 nan 8.190 nan 0.000 0.478 112 A N 4.835 127.617 122.820 -0.063 0.000 2.257 112 A HA 0.665 4.968 4.320 -0.029 0.000 0.289 112 A C -0.589 176.951 177.584 -0.072 0.000 1.095 112 A CA -0.416 51.547 52.037 -0.124 0.000 0.836 112 A CB 0.169 19.147 19.000 -0.037 0.000 1.111 112 A HN 0.666 nan 8.150 nan 0.000 0.497 113 Y N 0.049 120.395 120.300 0.078 0.000 2.480 113 Y HA 0.257 4.791 4.550 -0.027 0.000 0.338 113 Y C 0.986 176.955 175.900 0.114 0.000 1.220 113 Y CA -0.014 58.139 58.100 0.088 0.000 1.430 113 Y CB 0.154 38.665 38.460 0.084 0.000 1.311 113 Y HN 0.343 nan 8.280 nan 0.000 0.575 114 V N 3.643 123.724 119.914 0.278 0.000 2.901 114 V HA -0.166 3.937 4.120 -0.029 0.000 0.307 114 V C -0.531 175.713 176.094 0.249 0.000 1.084 114 V CA 0.126 62.556 62.300 0.216 0.000 1.184 114 V CB -0.235 31.681 31.823 0.155 0.000 0.941 114 V HN 0.646 nan 8.190 nan 0.000 0.493 115 Y N 4.857 125.210 120.300 0.088 0.000 2.326 115 Y HA 0.397 4.931 4.550 -0.028 0.000 0.329 115 Y C 0.527 176.458 175.900 0.052 0.000 0.973 115 Y CA -1.466 56.674 58.100 0.067 0.000 1.162 115 Y CB 0.897 39.392 38.460 0.060 0.000 1.147 115 Y HN 0.674 nan 8.280 nan 0.000 0.456 116 K N 4.579 124.709 120.400 -0.449 0.000 3.177 116 K HA -0.234 4.068 4.320 -0.029 0.000 0.266 116 K C 0.902 177.435 176.600 -0.111 0.000 0.937 116 K CA 1.166 57.239 56.287 -0.355 0.000 0.702 116 K CB -1.940 30.227 32.500 -0.555 0.000 1.365 116 K HN 1.465 nan 8.250 nan 0.000 0.466 117 G N -0.166 108.614 108.800 -0.034 0.000 2.179 117 G HA2 -0.298 3.645 3.960 -0.029 0.000 0.260 117 G HA3 -0.298 3.645 3.960 -0.029 0.000 0.260 117 G C -0.085 174.857 174.900 0.071 0.000 0.977 117 G CA 0.141 45.252 45.100 0.019 0.000 0.641 117 G HN 0.391 nan 8.290 nan 0.000 0.533 118 N N 1.492 120.257 118.700 0.107 0.000 2.807 118 N HA 0.254 4.977 4.740 -0.029 0.000 0.259 118 N C 0.799 176.416 175.510 0.179 0.000 1.149 118 N CA 0.546 53.690 53.050 0.156 0.000 1.042 118 N CB 0.550 39.137 38.487 0.167 0.000 1.367 118 N HN 0.713 nan 8.380 nan 0.000 0.516 119 N N -1.043 117.755 118.700 0.163 0.000 2.143 119 N HA 0.009 4.732 4.740 -0.029 0.000 0.229 119 N C 0.781 176.368 175.510 0.129 0.000 1.294 119 N CA -0.222 52.924 53.050 0.160 0.000 0.883 119 N CB -0.121 38.434 38.487 0.113 0.000 1.148 119 N HN -0.101 nan 8.380 nan 0.000 0.511 120 T N 0.151 114.757 114.554 0.086 0.000 2.685 120 T HA -0.167 4.166 4.350 -0.029 0.000 0.268 120 T C 0.682 175.264 174.700 -0.196 0.000 1.034 120 T CA 1.599 63.631 62.100 -0.114 0.000 1.149 120 T CB -0.335 68.360 68.868 -0.288 0.000 0.860 120 T HN 0.432 nan 8.240 nan 0.000 0.449 121 H N 0.181 119.298 119.070 0.078 0.000 2.549 121 H HA 0.285 4.824 4.556 -0.029 0.000 0.279 121 H C 1.988 177.413 175.328 0.162 0.000 1.018 121 H CA 0.047 56.117 56.048 0.037 0.000 1.175 121 H CB -0.001 29.655 29.762 -0.176 0.000 1.485 121 H HN 0.588 nan 8.280 nan 0.000 0.543 122 E N 1.162 121.511 120.200 0.249 0.000 2.033 122 E HA -0.232 4.101 4.350 -0.029 0.000 0.199 122 E C 1.544 178.239 176.600 0.158 0.000 1.011 122 E CA 1.249 57.766 56.400 0.195 0.000 0.815 122 E CB 0.381 30.174 29.700 0.154 0.000 0.755 122 E HN 0.208 nan 8.360 nan 0.000 0.451 123 Q N -0.238 119.647 119.800 0.141 0.000 2.061 123 Q HA -0.220 4.103 4.340 -0.029 0.000 0.204 123 Q C 2.120 178.202 176.000 0.137 0.000 0.984 123 Q CA 1.953 57.825 55.803 0.115 0.000 0.846 123 Q CB -0.781 28.017 28.738 0.099 0.000 0.902 123 Q HN 0.523 nan 8.270 nan 0.000 0.421 124 H N 0.535 119.649 119.070 0.074 0.000 2.319 124 H HA -0.061 4.479 4.556 -0.028 0.000 0.299 124 H C 1.986 177.337 175.328 0.039 0.000 1.092 124 H CA 1.706 57.788 56.048 0.056 0.000 1.302 124 H CB -0.233 29.575 29.762 0.077 0.000 1.373 124 H HN 0.127 nan 8.280 nan 0.000 0.497 125 L N -0.656 120.606 121.223 0.064 0.000 2.141 125 L HA -0.091 4.232 4.340 -0.029 0.000 0.209 125 L C 2.615 179.471 176.870 -0.023 0.000 1.094 125 L CA 0.906 55.738 54.840 -0.012 0.000 0.763 125 L CB -0.276 41.833 42.059 0.084 0.000 0.908 125 L HN 0.125 nan 8.230 nan 0.000 0.437 126 R N 0.783 121.290 120.500 0.012 0.000 2.096 126 R HA -0.123 4.200 4.340 -0.029 0.000 0.235 126 R C 2.216 178.488 176.300 -0.047 0.000 1.127 126 R CA 1.388 57.486 56.100 -0.004 0.000 0.968 126 R CB -0.258 30.053 30.300 0.019 0.000 0.861 126 R HN 0.282 nan 8.270 nan 0.000 0.440 127 K N -0.700 119.664 120.400 -0.059 0.000 2.057 127 K HA -0.003 4.300 4.320 -0.029 0.000 0.206 127 K C 2.040 178.572 176.600 -0.114 0.000 1.050 127 K CA 1.299 57.538 56.287 -0.081 0.000 0.935 127 K CB -0.176 32.282 32.500 -0.069 0.000 0.715 127 K HN 0.169 nan 8.250 nan 0.000 0.439 128 A N 1.685 124.417 122.820 -0.147 0.000 1.883 128 A HA -0.260 4.042 4.320 -0.029 0.000 0.217 128 A C 2.105 179.632 177.584 -0.095 0.000 1.186 128 A CA 1.800 53.754 52.037 -0.139 0.000 0.624 128 A CB -0.493 18.407 19.000 -0.166 0.000 0.822 128 A HN 0.409 nan 8.150 nan 0.000 0.444 129 E N -0.288 119.870 120.200 -0.071 0.000 2.110 129 E HA -0.106 4.226 4.350 -0.029 0.000 0.193 129 E C 2.148 178.627 176.600 -0.202 0.000 0.988 129 E CA 0.937 57.310 56.400 -0.045 0.000 0.804 129 E CB -0.235 29.475 29.700 0.017 0.000 0.745 129 E HN 0.546 nan 8.360 nan 0.000 0.458 130 A N 0.829 123.534 122.820 -0.191 0.000 1.877 130 A HA -0.240 4.063 4.320 -0.029 0.000 0.216 130 A C 2.144 179.584 177.584 -0.239 0.000 1.186 130 A CA 1.718 53.609 52.037 -0.243 0.000 0.620 130 A CB -0.634 18.272 19.000 -0.157 0.000 0.822 130 A HN 0.262 nan 8.150 nan 0.000 0.443 131 Q N 0.004 119.705 119.800 -0.165 0.000 2.084 131 Q HA -0.055 4.267 4.340 -0.029 0.000 0.202 131 Q C 2.062 177.975 176.000 -0.145 0.000 0.978 131 Q CA 2.218 57.941 55.803 -0.133 0.000 0.844 131 Q CB -0.735 27.946 28.738 -0.095 0.000 0.898 131 Q HN 0.554 nan 8.270 nan 0.000 0.426 132 A N 0.616 123.349 122.820 -0.144 0.000 1.908 132 A HA -0.231 4.072 4.320 -0.029 0.000 0.218 132 A C 2.093 179.559 177.584 -0.197 0.000 1.181 132 A CA 1.953 53.940 52.037 -0.083 0.000 0.627 132 A CB -0.660 18.370 19.000 0.051 0.000 0.818 132 A HN 0.440 nan 8.150 nan 0.000 0.445 133 K N -0.161 119.877 120.400 -0.604 0.000 2.148 133 K HA -0.132 4.171 4.320 -0.029 0.000 0.204 133 K C 2.088 178.470 176.600 -0.363 0.000 1.050 133 K CA 1.626 57.389 56.287 -0.874 0.000 0.942 133 K CB -0.163 31.525 32.500 -1.354 0.000 0.724 133 K HN 0.427 nan 8.250 nan 0.000 0.446 134 K N 0.784 121.022 120.400 -0.269 0.000 2.148 134 K HA -0.122 4.181 4.320 -0.029 0.000 0.204 134 K C 0.975 177.517 176.600 -0.097 0.000 1.050 134 K CA 1.463 57.655 56.287 -0.158 0.000 0.942 134 K CB 0.176 32.597 32.500 -0.132 0.000 0.724 134 K HN 0.237 nan 8.250 nan 0.000 0.446 135 E N 0.436 120.586 120.200 -0.083 0.000 2.479 135 E HA -0.005 4.328 4.350 -0.029 0.000 0.193 135 E C -0.539 176.058 176.600 -0.005 0.000 1.049 135 E CA -0.073 56.304 56.400 -0.038 0.000 0.870 135 E CB 0.500 30.181 29.700 -0.032 0.000 0.944 135 E HN 0.107 nan 8.360 nan 0.000 0.492 136 K N 0.338 120.743 120.400 0.008 0.000 3.071 136 K HA -0.218 4.085 4.320 -0.029 0.000 0.262 136 K C -0.407 176.249 176.600 0.094 0.000 0.977 136 K CA 0.626 56.962 56.287 0.081 0.000 0.721 136 K CB -2.336 30.196 32.500 0.053 0.000 1.293 136 K HN 0.313 nan 8.250 nan 0.000 0.475 137 L N 1.335 122.621 121.223 0.105 0.000 2.331 137 L HA 0.051 4.374 4.340 -0.029 0.000 0.278 137 L C 1.481 178.311 176.870 -0.066 0.000 1.106 137 L CA 0.160 55.017 54.840 0.028 0.000 0.824 137 L CB 0.412 42.476 42.059 0.009 0.000 1.142 137 L HN 0.345 nan 8.230 nan 0.000 0.443 138 N N 2.643 121.223 118.700 -0.201 0.000 1.366 138 N HA -0.389 4.334 4.740 -0.029 0.000 0.141 138 N C 1.282 176.381 175.510 -0.685 0.000 0.460 138 N CA 2.686 55.377 53.050 -0.599 0.000 1.090 138 N CB -0.802 37.108 38.487 -0.961 0.000 1.396 138 N HN 0.805 nan 8.380 nan 0.000 0.443 139 I N -2.777 117.206 120.570 -0.979 0.000 2.623 139 I HA -0.126 4.027 4.170 -0.029 0.000 0.261 139 I C 1.572 177.372 176.117 -0.528 0.000 1.204 139 I CA 1.632 62.534 61.300 -0.664 0.000 1.444 139 I CB -0.594 36.928 38.000 -0.797 0.000 1.094 139 I HN 0.382 nan 8.210 nan 0.000 0.451 140 W N 2.107 123.318 121.300 -0.150 0.000 3.220 140 W HA 0.259 4.904 4.660 -0.024 0.000 0.328 140 W C 1.647 178.136 176.519 -0.050 0.000 1.205 140 W CA -0.185 57.111 57.345 -0.083 0.000 1.773 140 W CB 0.054 29.458 29.460 -0.093 0.000 1.086 140 W HN 0.152 nan 8.180 nan 0.000 0.622 141 S N 0.000 115.769 115.700 0.115 0.000 2.498 141 S HA 0.000 4.453 4.470 -0.029 0.000 0.327 141 S CA 0.000 58.260 58.200 0.100 0.000 1.107 141 S CB 0.000 63.250 63.200 0.084 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517