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 2yva_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQERIKACFT ESIQTQIAAA EALPDAISRA AMTLVQSLLN GNKILCCGNG DATA SEQUENCE TSAANAQHFA ASMINRFETE RPSLPAIALN TDNVVLTAIA NDRLHDEVYA DATA SEQUENCE KQVRALGHAG DVLLAISTRG NSRDIVKAVE AAVTRDMTIV ALTGYDGGEL DATA SEQUENCE AGLLGPQDVE IRIPSHRSAR IQEMHMLTVN CLCDLIDNTL FPH 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 Q N 1.805 121.597 119.800 -0.014 0.000 2.045 2 Q HA -0.168 4.186 4.340 0.023 0.000 0.206 2 Q C 1.449 177.435 176.000 -0.023 0.000 0.991 2 Q CA 2.146 57.933 55.803 -0.027 0.000 0.851 2 Q CB -0.301 28.420 28.738 -0.028 0.000 0.911 2 Q HN 0.626 nan 8.270 nan 0.000 0.418 3 E N 0.153 120.346 120.200 -0.011 0.000 2.077 3 E HA -0.165 4.198 4.350 0.023 0.000 0.193 3 E C 2.166 178.771 176.600 0.009 0.000 0.989 3 E CA 0.601 56.999 56.400 -0.004 0.000 0.800 3 E CB -0.149 29.551 29.700 -0.001 0.000 0.746 3 E HN 0.206 nan 8.360 nan 0.000 0.452 4 R N 0.875 121.383 120.500 0.013 0.000 2.073 4 R HA -0.127 4.227 4.340 0.023 0.000 0.234 4 R C 2.326 178.654 176.300 0.048 0.000 1.134 4 R CA 1.177 57.293 56.100 0.028 0.000 0.952 4 R CB -0.167 30.148 30.300 0.025 0.000 0.850 4 R HN 0.146 nan 8.270 nan 0.000 0.433 5 I N 0.720 121.313 120.570 0.038 0.000 2.286 5 I HA -0.288 3.896 4.170 0.023 0.000 0.248 5 I C 2.120 178.285 176.117 0.080 0.000 1.115 5 I CA 1.448 62.787 61.300 0.065 0.000 1.392 5 I CB -0.179 37.814 38.000 -0.012 0.000 1.065 5 I HN 0.172 nan 8.210 nan 0.000 0.418 6 K N 0.807 121.213 120.400 0.010 0.000 2.148 6 K HA -0.070 4.264 4.320 0.023 0.000 0.204 6 K C 2.231 178.883 176.600 0.087 0.000 1.050 6 K CA 1.311 57.607 56.287 0.015 0.000 0.942 6 K CB -0.185 32.303 32.500 -0.021 0.000 0.724 6 K HN 0.295 nan 8.250 nan 0.000 0.446 7 A N 0.854 123.716 122.820 0.071 0.000 1.969 7 A HA -0.169 4.165 4.320 0.023 0.000 0.218 7 A C 2.329 179.967 177.584 0.090 0.000 1.169 7 A CA 1.269 53.346 52.037 0.066 0.000 0.635 7 A CB -0.953 18.072 19.000 0.042 0.000 0.810 7 A HN 0.500 nan 8.150 nan 0.000 0.445 8 C N -1.435 117.944 119.300 0.131 0.000 2.436 8 C HA -0.084 4.390 4.460 0.023 0.000 0.277 8 C C 2.381 177.455 174.990 0.141 0.000 1.241 8 C CA 1.264 60.361 59.018 0.132 0.000 1.721 8 C CB -1.531 26.317 27.740 0.180 0.000 2.043 8 C HN 0.587 nan 8.230 nan 0.000 0.472 9 F N 1.448 121.396 119.950 -0.005 0.000 2.171 9 F HA -0.072 4.457 4.527 0.003 0.000 0.300 9 F C 2.672 178.469 175.800 -0.005 0.000 1.090 9 F CA 2.086 60.083 58.000 -0.005 0.000 1.293 9 F CB -1.245 37.753 39.000 -0.003 0.000 1.013 9 F HN 0.199 nan 8.300 nan 0.000 0.486 10 T N -0.832 113.829 114.554 0.179 0.000 2.684 10 T HA -0.258 4.105 4.350 0.023 0.000 0.267 10 T C 1.915 176.641 174.700 0.043 0.000 1.036 10 T CA 1.664 63.819 62.100 0.092 0.000 1.148 10 T CB -0.341 68.567 68.868 0.067 0.000 0.863 10 T HN 0.351 nan 8.240 nan 0.000 0.436 11 E N 0.429 120.647 120.200 0.030 0.000 2.110 11 E HA -0.143 4.221 4.350 0.023 0.000 0.193 11 E C 2.404 178.989 176.600 -0.026 0.000 0.988 11 E CA 1.187 57.586 56.400 -0.001 0.000 0.804 11 E CB -0.161 29.535 29.700 -0.006 0.000 0.745 11 E HN 0.366 nan 8.360 nan 0.000 0.458 12 S N 0.045 115.716 115.700 -0.048 0.000 2.348 12 S HA -0.140 4.344 4.470 0.023 0.000 0.221 12 S C 1.979 176.546 174.600 -0.055 0.000 1.033 12 S CA 1.267 59.415 58.200 -0.087 0.000 1.010 12 S CB -0.284 62.809 63.200 -0.180 0.000 0.891 12 S HN 0.336 nan 8.310 nan 0.000 0.442 13 I N 1.348 121.902 120.570 -0.026 0.000 2.163 13 I HA -0.251 3.933 4.170 0.023 0.000 0.243 13 I C 2.786 178.902 176.117 -0.002 0.000 1.085 13 I CA 1.521 62.820 61.300 -0.001 0.000 1.347 13 I CB -0.466 37.555 38.000 0.034 0.000 1.044 13 I HN 0.423 nan 8.210 nan 0.000 0.408 14 Q N 0.005 119.804 119.800 -0.000 0.000 2.084 14 Q HA -0.180 4.174 4.340 0.023 0.000 0.202 14 Q C 2.237 178.230 176.000 -0.012 0.000 0.978 14 Q CA 2.152 57.953 55.803 -0.003 0.000 0.844 14 Q CB -0.328 28.409 28.738 -0.002 0.000 0.898 14 Q HN 0.512 nan 8.270 nan 0.000 0.426 15 T N 1.132 115.673 114.554 -0.023 0.000 2.708 15 T HA -0.182 4.182 4.350 0.023 0.000 0.266 15 T C 1.781 176.466 174.700 -0.025 0.000 1.037 15 T CA 1.255 63.336 62.100 -0.031 0.000 1.146 15 T CB -0.197 68.641 68.868 -0.051 0.000 0.865 15 T HN 0.312 nan 8.240 nan 0.000 0.435 16 Q N 0.238 120.024 119.800 -0.024 0.000 2.096 16 Q HA -0.040 4.314 4.340 0.023 0.000 0.204 16 Q C 2.405 178.402 176.000 -0.004 0.000 0.982 16 Q CA 1.231 57.025 55.803 -0.014 0.000 0.850 16 Q CB -0.422 28.307 28.738 -0.014 0.000 0.901 16 Q HN 0.528 nan 8.270 nan 0.000 0.422 17 I N 0.551 121.119 120.570 -0.002 0.000 2.226 17 I HA -0.272 3.912 4.170 0.023 0.000 0.245 17 I C 2.417 178.534 176.117 0.001 0.000 1.100 17 I CA 0.964 62.265 61.300 0.002 0.000 1.374 17 I CB -0.361 37.642 38.000 0.004 0.000 1.057 17 I HN 0.152 nan 8.210 nan 0.000 0.413 18 A N 0.632 123.450 122.820 -0.003 0.000 1.898 18 A HA -0.121 4.212 4.320 0.023 0.000 0.216 18 A C 2.528 180.112 177.584 -0.001 0.000 1.181 18 A CA 1.724 53.760 52.037 -0.002 0.000 0.620 18 A CB -0.774 18.222 19.000 -0.005 0.000 0.819 18 A HN 0.421 nan 8.150 nan 0.000 0.442 19 A N -0.131 122.687 122.820 -0.003 0.000 1.930 19 A HA 0.200 4.534 4.320 0.023 0.000 0.217 19 A C 2.461 180.048 177.584 0.005 0.000 1.175 19 A CA 1.861 53.899 52.037 0.001 0.000 0.627 19 A CB -0.938 18.061 19.000 -0.001 0.000 0.815 19 A HN 1.054 nan 8.150 nan 0.000 0.443 20 A N -0.331 122.493 122.820 0.006 0.000 1.978 20 A HA -0.157 4.177 4.320 0.023 0.000 0.220 20 A C 1.935 179.524 177.584 0.008 0.000 1.170 20 A CA 1.710 53.752 52.037 0.009 0.000 0.636 20 A CB -0.319 18.687 19.000 0.010 0.000 0.810 20 A HN 0.501 nan 8.150 nan 0.000 0.448 21 E N -0.562 119.641 120.200 0.006 0.000 2.122 21 E HA 0.039 4.403 4.350 0.023 0.000 0.190 21 E C 2.079 178.682 176.600 0.005 0.000 0.977 21 E CA 1.158 57.562 56.400 0.006 0.000 0.820 21 E CB -0.334 29.369 29.700 0.005 0.000 0.770 21 E HN 0.573 nan 8.360 nan 0.000 0.462 22 A N 0.359 123.182 122.820 0.005 0.000 2.169 22 A HA 0.160 4.493 4.320 0.023 0.000 0.210 22 A C 2.011 179.598 177.584 0.005 0.000 1.168 22 A CA 0.106 52.146 52.037 0.005 0.000 0.813 22 A CB -0.016 18.988 19.000 0.006 0.000 0.861 22 A HN 0.095 nan 8.150 nan 0.000 0.481 23 L N -1.141 120.085 121.223 0.006 0.000 2.556 23 L HA 0.086 4.440 4.340 0.023 0.000 0.226 23 L C -1.085 175.787 176.870 0.003 0.000 1.089 23 L CA -0.120 54.723 54.840 0.005 0.000 0.864 23 L CB -0.838 41.227 42.059 0.009 0.000 1.067 23 L HN 0.117 nan 8.230 nan 0.000 0.477 24 P HA -0.200 nan 4.420 nan 0.000 0.216 24 P C 0.916 178.217 177.300 0.001 0.000 1.157 24 P CA 1.521 64.624 63.100 0.005 0.000 0.880 24 P CB 0.079 31.783 31.700 0.007 0.000 0.791 25 D N -0.892 119.508 120.400 -0.000 0.000 2.097 25 D HA -0.143 4.511 4.640 0.023 0.000 0.195 25 D C 2.002 178.297 176.300 -0.007 0.000 0.989 25 D CA 1.725 55.724 54.000 -0.003 0.000 0.827 25 D CB -0.765 40.033 40.800 -0.003 0.000 0.966 25 D HN 0.083 nan 8.370 nan 0.000 0.456 26 A N 0.934 123.749 122.820 -0.008 0.000 1.902 26 A HA -0.130 4.204 4.320 0.023 0.000 0.217 26 A C 2.415 179.987 177.584 -0.021 0.000 1.181 26 A CA 0.881 52.909 52.037 -0.015 0.000 0.623 26 A CB -0.732 18.260 19.000 -0.014 0.000 0.818 26 A HN 0.180 nan 8.150 nan 0.000 0.443 27 I N -0.712 119.848 120.570 -0.016 0.000 2.226 27 I HA -0.220 3.964 4.170 0.023 0.000 0.245 27 I C 2.833 178.939 176.117 -0.018 0.000 1.100 27 I CA 1.490 62.779 61.300 -0.020 0.000 1.374 27 I CB -0.252 37.743 38.000 -0.009 0.000 1.057 27 I HN 0.416 nan 8.210 nan 0.000 0.413 28 S N 0.758 116.451 115.700 -0.011 0.000 2.368 28 S HA -0.176 4.307 4.470 0.023 0.000 0.225 28 S C 2.188 176.780 174.600 -0.014 0.000 1.030 28 S CA 1.352 59.547 58.200 -0.009 0.000 0.999 28 S CB -0.136 63.062 63.200 -0.005 0.000 0.844 28 S HN 0.320 nan 8.310 nan 0.000 0.459 29 R N 0.638 121.127 120.500 -0.017 0.000 2.081 29 R HA -0.003 4.351 4.340 0.023 0.000 0.235 29 R C 2.652 178.935 176.300 -0.028 0.000 1.131 29 R CA 1.323 57.410 56.100 -0.020 0.000 0.960 29 R CB -0.593 29.694 30.300 -0.020 0.000 0.856 29 R HN 0.493 nan 8.270 nan 0.000 0.436 30 A N 1.284 124.082 122.820 -0.037 0.000 1.902 30 A HA -0.114 4.219 4.320 0.023 0.000 0.217 30 A C 2.382 179.940 177.584 -0.044 0.000 1.181 30 A CA 1.665 53.670 52.037 -0.054 0.000 0.623 30 A CB -0.658 18.297 19.000 -0.075 0.000 0.818 30 A HN 0.400 nan 8.150 nan 0.000 0.443 31 A N -0.486 122.317 122.820 -0.029 0.000 1.902 31 A HA -0.152 4.182 4.320 0.023 0.000 0.217 31 A C 2.266 179.844 177.584 -0.009 0.000 1.181 31 A CA 1.884 53.914 52.037 -0.012 0.000 0.623 31 A CB -0.565 18.431 19.000 -0.006 0.000 0.818 31 A HN 0.534 nan 8.150 nan 0.000 0.443 32 M N -0.826 118.765 119.600 -0.014 0.000 2.159 32 M HA -0.133 4.361 4.480 0.023 0.000 0.263 32 M C 2.223 178.514 176.300 -0.014 0.000 1.063 32 M CA 1.939 57.231 55.300 -0.013 0.000 1.110 32 M CB -0.664 31.927 32.600 -0.014 0.000 1.374 32 M HN 0.453 nan 8.290 nan 0.000 0.411 33 T N 1.208 115.751 114.554 -0.019 0.000 2.708 33 T HA -0.087 4.277 4.350 0.023 0.000 0.266 33 T C 1.815 176.508 174.700 -0.013 0.000 1.037 33 T CA 1.174 63.262 62.100 -0.021 0.000 1.146 33 T CB -0.346 68.502 68.868 -0.033 0.000 0.865 33 T HN 0.303 nan 8.240 nan 0.000 0.435 34 L N 0.609 121.826 121.223 -0.010 0.000 2.017 34 L HA -0.076 4.278 4.340 0.023 0.000 0.208 34 L C 2.702 179.589 176.870 0.030 0.000 1.073 34 L CA 0.868 55.719 54.840 0.018 0.000 0.745 34 L CB -0.760 41.325 42.059 0.043 0.000 0.894 34 L HN 0.120 nan 8.230 nan 0.000 0.432 35 V N -0.246 119.678 119.914 0.016 0.000 2.295 35 V HA -0.327 3.807 4.120 0.023 0.000 0.246 35 V C 2.527 178.618 176.094 -0.005 0.000 1.049 35 V CA 2.054 64.357 62.300 0.004 0.000 1.024 35 V CB -0.478 31.339 31.823 -0.010 0.000 0.648 35 V HN 0.484 nan 8.190 nan 0.000 0.447 36 Q N 0.275 120.070 119.800 -0.007 0.000 2.096 36 Q HA -0.202 4.152 4.340 0.023 0.000 0.204 36 Q C 2.412 178.411 176.000 -0.001 0.000 0.982 36 Q CA 2.485 58.282 55.803 -0.009 0.000 0.850 36 Q CB -0.729 28.003 28.738 -0.010 0.000 0.901 36 Q HN 0.558 nan 8.270 nan 0.000 0.422 37 S N -0.877 114.827 115.700 0.006 0.000 2.356 37 S HA -0.107 4.377 4.470 0.023 0.000 0.223 37 S C 1.843 176.456 174.600 0.021 0.000 1.032 37 S CA 1.360 59.569 58.200 0.014 0.000 1.005 37 S CB -0.395 62.816 63.200 0.018 0.000 0.867 37 S HN 0.502 nan 8.310 nan 0.000 0.449 38 L N 0.922 122.161 121.223 0.026 0.000 2.042 38 L HA -0.106 4.247 4.340 0.023 0.000 0.210 38 L C 2.514 179.393 176.870 0.016 0.000 1.076 38 L CA 1.225 56.084 54.840 0.031 0.000 0.749 38 L CB -0.572 41.512 42.059 0.042 0.000 0.893 38 L HN 0.347 nan 8.230 nan 0.000 0.432 39 L N -0.145 121.076 121.223 -0.004 0.000 2.131 39 L HA -0.197 4.157 4.340 0.023 0.000 0.210 39 L C 1.730 178.596 176.870 -0.007 0.000 1.092 39 L CA 0.861 55.690 54.840 -0.019 0.000 0.759 39 L CB -0.450 41.588 42.059 -0.034 0.000 0.903 39 L HN 0.385 nan 8.230 nan 0.000 0.435 40 N N 0.134 118.834 118.700 0.001 0.000 2.449 40 N HA 0.021 4.774 4.740 0.023 0.000 0.191 40 N C 1.327 176.845 175.510 0.013 0.000 1.161 40 N CA 0.952 54.004 53.050 0.005 0.000 0.863 40 N CB 0.544 39.034 38.487 0.006 0.000 0.980 40 N HN 0.391 nan 8.380 nan 0.000 0.458 41 G N 0.089 108.900 108.800 0.019 0.000 2.159 41 G HA2 -0.264 3.710 3.960 0.023 0.000 0.256 41 G HA3 -0.264 3.710 3.960 0.023 0.000 0.256 41 G C 0.219 175.144 174.900 0.042 0.000 0.977 41 G CA -0.232 44.885 45.100 0.028 0.000 0.652 41 G HN 0.315 nan 8.290 nan 0.000 0.531 42 N N 0.433 119.159 118.700 0.042 0.000 2.405 42 N HA 0.537 5.290 4.740 0.023 0.000 0.269 42 N C 0.445 175.987 175.510 0.053 0.000 1.249 42 N CA 0.440 53.523 53.050 0.056 0.000 0.974 42 N CB 0.742 39.258 38.487 0.049 0.000 1.204 42 N HN 0.710 nan 8.380 nan 0.000 0.565 43 K N -0.483 119.948 120.400 0.051 0.000 2.352 43 K HA 0.616 4.950 4.320 0.023 0.000 0.240 43 K C -0.987 175.636 176.600 0.038 0.000 1.017 43 K CA -0.710 55.602 56.287 0.042 0.000 0.851 43 K CB 1.281 33.798 32.500 0.028 0.000 1.261 43 K HN 0.354 nan 8.250 nan 0.000 0.451 44 I N 2.451 123.056 120.570 0.059 0.000 2.382 44 I HA 0.251 4.434 4.170 0.023 0.000 0.285 44 I C -0.674 175.474 176.117 0.051 0.000 1.007 44 I CA -0.874 60.468 61.300 0.070 0.000 1.142 44 I CB 1.259 39.371 38.000 0.187 0.000 1.289 44 I HN 0.354 nan 8.210 nan 0.000 0.453 45 L N 5.794 127.015 121.223 -0.004 0.000 2.312 45 L HA 0.519 4.873 4.340 0.023 0.000 0.281 45 L C -0.665 176.171 176.870 -0.056 0.000 1.070 45 L CA -0.466 54.358 54.840 -0.027 0.000 0.805 45 L CB 1.300 43.330 42.059 -0.048 0.000 1.174 45 L HN 0.635 nan 8.230 nan 0.000 0.434 46 C N 1.993 121.257 119.300 -0.060 0.000 2.507 46 C HA 0.791 5.265 4.460 0.023 0.000 0.319 46 C C -0.024 174.851 174.990 -0.193 0.000 1.208 46 C CA -1.156 57.798 59.018 -0.108 0.000 1.619 46 C CB 0.904 28.630 27.740 -0.022 0.000 2.230 46 C HN 1.036 nan 8.230 nan 0.000 0.492 47 C N 0.813 119.955 119.300 -0.264 0.000 3.082 47 C HA 1.044 5.518 4.460 0.023 0.000 0.324 47 C C -0.289 174.493 174.990 -0.346 0.000 1.210 47 C CA 0.011 58.749 59.018 -0.467 0.000 1.366 47 C CB 0.969 28.243 27.740 -0.777 0.000 1.756 47 C HN 1.531 nan 8.230 nan 0.000 0.485 48 G N 1.664 110.265 108.800 -0.332 0.000 2.576 48 G HA2 0.634 4.608 3.960 0.023 0.000 0.290 48 G HA3 0.634 4.608 3.960 0.023 0.000 0.290 48 G C -2.265 172.648 174.900 0.022 0.000 1.442 48 G CA -0.768 44.270 45.100 -0.104 0.000 0.792 48 G HN 0.968 nan 8.290 nan 0.000 0.491 49 N N -0.495 118.259 118.700 0.090 0.000 2.370 49 N HA 0.603 5.357 4.740 0.023 0.000 0.303 49 N C 0.829 176.385 175.510 0.077 0.000 1.103 49 N CA 0.289 53.413 53.050 0.124 0.000 0.848 49 N CB 2.225 40.783 38.487 0.117 0.000 1.235 49 N HN 1.276 nan 8.380 nan 0.000 0.496 50 G N 0.458 109.301 108.800 0.071 0.000 2.622 50 G HA2 -0.405 3.569 3.960 0.023 0.000 0.307 50 G HA3 -0.405 3.569 3.960 0.023 0.000 0.307 50 G C 0.956 175.886 174.900 0.050 0.000 1.226 50 G CA 0.925 46.056 45.100 0.053 0.000 0.997 50 G HN 0.510 nan 8.290 nan 0.000 0.551 51 T N 0.841 115.421 114.554 0.045 0.000 2.833 51 T HA -0.009 4.355 4.350 0.023 0.000 0.269 51 T C 2.671 177.407 174.700 0.059 0.000 1.054 51 T CA 2.091 64.218 62.100 0.044 0.000 1.135 51 T CB -0.334 68.555 68.868 0.034 0.000 0.869 51 T HN 0.475 nan 8.240 nan 0.000 0.466 52 S N 0.930 116.670 115.700 0.067 0.000 2.447 52 S HA 0.073 4.557 4.470 0.023 0.000 0.233 52 S C 2.459 177.083 174.600 0.040 0.000 1.006 52 S CA 0.689 58.933 58.200 0.074 0.000 0.957 52 S CB -0.307 62.938 63.200 0.075 0.000 0.773 52 S HN 0.602 nan 8.310 nan 0.000 0.507 53 A N 1.451 124.295 122.820 0.040 0.000 1.929 53 A HA 0.215 4.549 4.320 0.023 0.000 0.216 53 A C 2.326 179.935 177.584 0.042 0.000 1.176 53 A CA 1.443 53.497 52.037 0.027 0.000 0.628 53 A CB -0.936 18.097 19.000 0.054 0.000 0.816 53 A HN 0.493 nan 8.150 nan 0.000 0.444 54 A N 0.255 123.107 122.820 0.054 0.000 1.902 54 A HA -0.187 4.147 4.320 0.023 0.000 0.217 54 A C 1.954 179.596 177.584 0.096 0.000 1.181 54 A CA 1.740 53.816 52.037 0.065 0.000 0.623 54 A CB -0.598 18.433 19.000 0.051 0.000 0.818 54 A HN 0.511 nan 8.150 nan 0.000 0.443 55 N N 0.313 119.069 118.700 0.095 0.000 2.166 55 N HA -0.087 4.667 4.740 0.023 0.000 0.186 55 N C 1.860 177.456 175.510 0.144 0.000 1.019 55 N CA 1.407 54.538 53.050 0.135 0.000 0.856 55 N CB -0.451 38.108 38.487 0.121 0.000 0.993 55 N HN 0.466 nan 8.380 nan 0.000 0.426 56 A N 0.957 123.822 122.820 0.075 0.000 1.930 56 A HA -0.141 4.193 4.320 0.023 0.000 0.217 56 A C 2.137 179.787 177.584 0.109 0.000 1.175 56 A CA 1.165 53.236 52.037 0.056 0.000 0.627 56 A CB -0.471 18.510 19.000 -0.031 0.000 0.815 56 A HN 0.332 nan 8.150 nan 0.000 0.443 57 Q N -1.711 118.146 119.800 0.096 0.000 2.119 57 Q HA -0.195 4.159 4.340 0.023 0.000 0.201 57 Q C 2.027 178.096 176.000 0.115 0.000 0.972 57 Q CA 1.528 57.383 55.803 0.088 0.000 0.847 57 Q CB -0.260 28.523 28.738 0.075 0.000 0.903 57 Q HN 0.926 nan 8.270 nan 0.000 0.433 58 H N 0.038 119.151 119.070 0.071 0.000 2.353 58 H HA -0.172 4.398 4.556 0.023 0.000 0.300 58 H C 1.608 176.980 175.328 0.073 0.000 1.090 58 H CA 1.715 57.807 56.048 0.073 0.000 1.327 58 H CB -0.313 29.501 29.762 0.087 0.000 1.383 58 H HN 0.260 nan 8.280 nan 0.000 0.508 59 F N 0.806 120.654 119.950 -0.171 0.000 2.113 59 F HA -0.066 4.473 4.527 0.021 0.000 0.297 59 F C 2.520 178.217 175.800 -0.172 0.000 1.103 59 F CA 1.622 59.480 58.000 -0.237 0.000 1.248 59 F CB -0.921 37.995 39.000 -0.139 0.000 0.999 59 F HN 0.274 nan 8.300 nan 0.000 0.475 60 A N 0.576 123.362 122.820 -0.058 0.000 1.883 60 A HA -0.110 4.223 4.320 0.023 0.000 0.217 60 A C 2.411 179.881 177.584 -0.190 0.000 1.186 60 A CA 2.010 53.977 52.037 -0.115 0.000 0.624 60 A CB -1.631 17.378 19.000 0.015 0.000 0.822 60 A HN 0.525 nan 8.150 nan 0.000 0.444 61 A N -0.772 121.968 122.820 -0.133 0.000 1.930 61 A HA -0.026 4.307 4.320 0.023 0.000 0.217 61 A C 2.382 179.874 177.584 -0.153 0.000 1.175 61 A CA 1.914 53.891 52.037 -0.100 0.000 0.627 61 A CB -0.749 18.238 19.000 -0.022 0.000 0.815 61 A HN 0.449 nan 8.150 nan 0.000 0.443 62 S N -0.567 114.971 115.700 -0.269 0.000 2.423 62 S HA -0.088 4.396 4.470 0.023 0.000 0.231 62 S C 1.944 176.381 174.600 -0.272 0.000 1.014 62 S CA 1.392 59.450 58.200 -0.237 0.000 0.965 62 S CB -0.224 62.749 63.200 -0.378 0.000 0.785 62 S HN 0.476 nan 8.310 nan 0.000 0.495 63 M N 0.620 119.971 119.600 -0.414 0.000 2.171 63 M HA 0.148 4.642 4.480 0.023 0.000 0.260 63 M C 2.027 178.219 176.300 -0.180 0.000 1.087 63 M CA 1.024 56.120 55.300 -0.340 0.000 1.154 63 M CB -1.086 31.241 32.600 -0.456 0.000 1.331 63 M HN 0.215 nan 8.290 nan 0.000 0.431 64 I N 0.826 121.303 120.570 -0.155 0.000 2.208 64 I HA -0.298 3.886 4.170 0.023 0.000 0.245 64 I C 2.114 178.186 176.117 -0.075 0.000 1.097 64 I CA 1.681 62.927 61.300 -0.090 0.000 1.363 64 I CB -1.196 36.764 38.000 -0.068 0.000 1.051 64 I HN 0.406 nan 8.210 nan 0.000 0.413 65 N N 0.742 119.397 118.700 -0.076 0.000 2.433 65 N HA -0.002 4.752 4.740 0.023 0.000 0.213 65 N C 0.293 175.764 175.510 -0.066 0.000 1.032 65 N CA 0.540 53.555 53.050 -0.058 0.000 1.047 65 N CB 0.507 38.970 38.487 -0.040 0.000 1.293 65 N HN 0.342 nan 8.380 nan 0.000 0.524 66 R N -3.294 117.176 120.500 -0.051 0.000 2.828 66 R HA 0.207 4.561 4.340 0.023 0.000 0.280 66 R C -0.847 175.484 176.300 0.051 0.000 1.020 66 R CA -0.701 55.381 56.100 -0.029 0.000 0.855 66 R CB -0.236 30.034 30.300 -0.051 0.000 1.278 66 R HN 0.098 nan 8.270 nan 0.000 0.495 67 F N 0.272 120.161 119.950 -0.101 0.000 2.478 67 F HA 0.496 5.035 4.527 0.019 0.000 0.260 67 F C 0.930 176.709 175.800 -0.035 0.000 0.974 67 F CA 1.382 59.338 58.000 -0.072 0.000 1.075 67 F CB 0.457 39.414 39.000 -0.072 0.000 1.165 67 F HN 0.749 nan 8.300 nan 0.000 0.692 68 E N -1.239 118.850 120.200 -0.185 0.000 2.713 68 E HA 0.094 4.457 4.350 0.023 0.000 0.201 68 E C 0.116 176.659 176.600 -0.095 0.000 0.935 68 E CA 0.310 56.556 56.400 -0.257 0.000 1.273 68 E CB 0.404 29.891 29.700 -0.355 0.000 1.221 68 E HN 0.188 nan 8.360 nan 0.000 0.547 69 T N 1.182 115.725 114.554 -0.020 0.000 2.918 69 T HA 0.048 4.412 4.350 0.023 0.000 0.302 69 T C -0.175 174.478 174.700 -0.078 0.000 1.045 69 T CA -0.275 61.810 62.100 -0.025 0.000 1.114 69 T CB 0.990 69.875 68.868 0.028 0.000 0.965 69 T HN -0.090 nan 8.240 nan 0.000 0.540 70 E N 3.084 123.231 120.200 -0.089 0.000 2.070 70 E HA 0.351 4.715 4.350 0.023 0.000 0.282 70 E C -0.235 176.246 176.600 -0.198 0.000 1.104 70 E CA -0.380 55.948 56.400 -0.119 0.000 0.876 70 E CB 0.082 29.731 29.700 -0.086 0.000 1.055 70 E HN 0.666 nan 8.360 nan 0.000 0.401 71 R N 2.975 123.298 120.500 -0.295 0.000 2.781 71 R HA 0.622 4.976 4.340 0.023 0.000 0.268 71 R C -2.579 173.479 176.300 -0.404 0.000 1.047 71 R CA -1.557 54.225 56.100 -0.530 0.000 0.925 71 R CB -0.920 28.643 30.300 -1.230 0.000 1.246 71 R HN 0.250 nan 8.270 nan 0.000 0.456 72 P HA 0.166 nan 4.420 nan 0.000 0.272 72 P C -0.709 176.505 177.300 -0.142 0.000 1.230 72 P CA -0.354 62.639 63.100 -0.179 0.000 0.788 72 P CB 0.584 32.247 31.700 -0.061 0.000 0.949 73 S N 0.792 116.445 115.700 -0.078 0.000 2.533 73 S HA 0.193 4.676 4.470 0.023 0.000 0.282 73 S C 0.482 175.065 174.600 -0.028 0.000 1.304 73 S CA -0.334 57.829 58.200 -0.061 0.000 1.063 73 S CB -0.232 62.941 63.200 -0.044 0.000 0.881 73 S HN 0.251 nan 8.310 nan 0.000 0.493 74 L N 4.996 126.199 121.223 -0.034 0.000 2.322 74 L HA 0.439 4.793 4.340 0.023 0.000 0.279 74 L C -2.029 174.830 176.870 -0.019 0.000 1.036 74 L CA -2.400 52.439 54.840 -0.001 0.000 0.807 74 L CB 1.123 43.185 42.059 0.005 0.000 1.226 74 L HN 0.379 nan 8.230 nan 0.000 0.433 75 P HA 0.210 nan 4.420 nan 0.000 0.273 75 P C -1.166 176.144 177.300 0.017 0.000 1.319 75 P CA 0.025 63.131 63.100 0.010 0.000 0.885 75 P CB 0.866 32.581 31.700 0.026 0.000 1.015 76 A N 4.968 127.787 122.820 -0.001 0.000 2.455 76 A HA 0.763 5.096 4.320 0.023 0.000 0.300 76 A C -0.897 176.698 177.584 0.017 0.000 1.040 76 A CA -0.705 51.353 52.037 0.034 0.000 0.697 76 A CB 1.323 20.327 19.000 0.007 0.000 1.265 76 A HN 0.426 nan 8.150 nan 0.000 0.407 77 I N 1.612 122.201 120.570 0.032 0.000 2.533 77 I HA 0.563 4.747 4.170 0.023 0.000 0.290 77 I C 0.390 176.514 176.117 0.012 0.000 1.056 77 I CA -0.709 60.599 61.300 0.013 0.000 1.057 77 I CB 2.190 40.191 38.000 0.001 0.000 1.240 77 I HN 0.760 nan 8.210 nan 0.000 0.423 78 A N 6.528 129.353 122.820 0.008 0.000 2.328 78 A HA 0.589 4.922 4.320 0.023 0.000 0.284 78 A C 0.518 178.086 177.584 -0.027 0.000 1.160 78 A CA -0.372 51.657 52.037 -0.014 0.000 0.818 78 A CB 0.394 19.396 19.000 0.003 0.000 1.087 78 A HN 0.870 nan 8.150 nan 0.000 0.504 79 L N 1.580 122.754 121.223 -0.081 0.000 2.612 79 L HA 0.056 4.410 4.340 0.023 0.000 0.230 79 L C 0.604 177.505 176.870 0.052 0.000 1.140 79 L CA 0.261 55.083 54.840 -0.030 0.000 0.896 79 L CB -0.596 41.428 42.059 -0.059 0.000 1.065 79 L HN 0.906 nan 8.230 nan 0.000 0.447 80 N N -2.050 116.654 118.700 0.007 0.000 2.467 80 N HA -0.000 4.754 4.740 0.023 0.000 0.278 80 N C 0.797 176.363 175.510 0.094 0.000 1.306 80 N CA 0.231 53.358 53.050 0.129 0.000 0.905 80 N CB 0.195 38.720 38.487 0.063 0.000 1.236 80 N HN 0.059 nan 8.380 nan 0.000 0.509 81 T N -5.488 109.110 114.554 0.073 0.000 2.989 81 T HA 0.085 4.449 4.350 0.023 0.000 0.250 81 T C 0.252 174.982 174.700 0.050 0.000 0.981 81 T CA -0.050 62.082 62.100 0.054 0.000 0.980 81 T CB -0.171 68.719 68.868 0.037 0.000 1.133 81 T HN 0.034 nan 8.240 nan 0.000 0.489 82 D N 3.416 123.848 120.400 0.053 0.000 2.402 82 D HA 0.095 4.749 4.640 0.023 0.000 0.235 82 D C 1.158 177.484 176.300 0.043 0.000 1.226 82 D CA -0.178 53.848 54.000 0.042 0.000 0.918 82 D CB 0.422 41.244 40.800 0.038 0.000 1.043 82 D HN 0.456 nan 8.370 nan 0.000 0.506 83 N N 3.150 121.872 118.700 0.037 0.000 2.289 83 N HA -0.159 4.595 4.740 0.023 0.000 0.184 83 N C 1.527 177.052 175.510 0.024 0.000 1.016 83 N CA 0.675 53.744 53.050 0.032 0.000 0.872 83 N CB -0.201 38.302 38.487 0.028 0.000 0.973 83 N HN 0.226 nan 8.380 nan 0.000 0.433 84 V N 1.085 121.012 119.914 0.022 0.000 2.323 84 V HA -0.143 3.991 4.120 0.023 0.000 0.244 84 V C 2.727 178.831 176.094 0.016 0.000 1.041 84 V CA 1.009 63.319 62.300 0.017 0.000 1.025 84 V CB -0.404 31.428 31.823 0.015 0.000 0.656 84 V HN 0.100 nan 8.190 nan 0.000 0.451 85 V N -0.019 119.908 119.914 0.021 0.000 2.295 85 V HA -0.268 3.866 4.120 0.023 0.000 0.246 85 V C 2.324 178.427 176.094 0.016 0.000 1.049 85 V CA 2.042 64.354 62.300 0.021 0.000 1.024 85 V CB -0.571 31.271 31.823 0.031 0.000 0.648 85 V HN 0.423 nan 8.190 nan 0.000 0.447 86 L N 0.500 121.737 121.223 0.023 0.000 1.994 86 L HA -0.181 4.173 4.340 0.023 0.000 0.208 86 L C 2.824 179.691 176.870 -0.005 0.000 1.071 86 L CA 2.262 57.106 54.840 0.007 0.000 0.745 86 L CB -1.284 40.792 42.059 0.028 0.000 0.892 86 L HN 0.578 nan 8.230 nan 0.000 0.431 87 T N -2.638 111.920 114.554 0.006 0.000 2.915 87 T HA -0.046 4.317 4.350 0.023 0.000 0.269 87 T C 1.870 176.571 174.700 0.000 0.000 1.071 87 T CA 0.820 62.922 62.100 0.003 0.000 1.132 87 T CB -0.249 68.624 68.868 0.007 0.000 0.878 87 T HN 0.316 nan 8.240 nan 0.000 0.479 88 A N 1.571 124.392 122.820 0.001 0.000 1.898 88 A HA 0.187 4.520 4.320 0.023 0.000 0.216 88 A C 2.348 179.930 177.584 -0.004 0.000 1.181 88 A CA 1.130 53.166 52.037 -0.000 0.000 0.620 88 A CB -0.691 18.311 19.000 0.003 0.000 0.819 88 A HN 0.571 nan 8.150 nan 0.000 0.442 89 I N -0.337 120.230 120.570 -0.006 0.000 2.286 89 I HA -0.174 4.010 4.170 0.023 0.000 0.245 89 I C 2.568 178.683 176.117 -0.003 0.000 1.104 89 I CA 1.032 62.327 61.300 -0.009 0.000 1.397 89 I CB -0.210 37.778 38.000 -0.021 0.000 1.072 89 I HN 0.308 nan 8.210 nan 0.000 0.417 90 A N 0.028 122.847 122.820 -0.001 0.000 2.252 90 A HA -0.106 4.228 4.320 0.023 0.000 0.207 90 A C 1.762 179.347 177.584 0.001 0.000 1.194 90 A CA 0.670 52.722 52.037 0.025 0.000 0.809 90 A CB -1.101 17.913 19.000 0.023 0.000 0.814 90 A HN 0.541 nan 8.150 nan 0.000 0.482 91 N N -0.634 118.060 118.700 -0.011 0.000 2.412 91 N HA -0.034 4.720 4.740 0.023 0.000 0.184 91 N C -0.269 175.219 175.510 -0.037 0.000 1.101 91 N CA 0.202 53.239 53.050 -0.021 0.000 0.881 91 N CB 0.134 38.613 38.487 -0.013 0.000 0.969 91 N HN 0.455 nan 8.380 nan 0.000 0.459 92 D N -0.895 119.478 120.400 -0.044 0.000 2.831 92 D HA 0.183 4.837 4.640 0.023 0.000 0.240 92 D C 0.525 176.761 176.300 -0.106 0.000 1.183 92 D CA -0.485 53.479 54.000 -0.059 0.000 1.079 92 D CB 0.477 41.256 40.800 -0.035 0.000 1.262 92 D HN -0.075 nan 8.370 nan 0.000 0.634 93 R N -0.226 120.222 120.500 -0.087 0.000 2.236 93 R HA 0.159 4.512 4.340 0.023 0.000 0.208 93 R C 1.249 177.516 176.300 -0.055 0.000 1.036 93 R CA 0.495 56.531 56.100 -0.107 0.000 1.001 93 R CB -0.021 30.244 30.300 -0.058 0.000 0.896 93 R HN 0.150 nan 8.270 nan 0.000 0.464 94 L N 1.120 122.339 121.223 -0.007 0.000 2.805 94 L HA 0.127 4.480 4.340 0.023 0.000 0.237 94 L C 1.376 178.319 176.870 0.122 0.000 1.252 94 L CA -0.119 54.755 54.840 0.058 0.000 1.064 94 L CB -0.611 41.460 42.059 0.021 0.000 1.361 94 L HN 0.385 nan 8.230 nan 0.000 0.474 95 H N -2.046 116.990 119.070 -0.056 0.000 2.426 95 H HA -0.174 4.396 4.556 0.023 0.000 0.298 95 H C 0.879 176.142 175.328 -0.108 0.000 1.107 95 H CA 1.178 57.178 56.048 -0.079 0.000 1.298 95 H CB 0.028 29.750 29.762 -0.066 0.000 1.377 95 H HN 0.285 nan 8.280 nan 0.000 0.519 96 D N 0.782 121.142 120.400 -0.068 0.000 2.371 96 D HA -0.057 4.597 4.640 0.023 0.000 0.221 96 D C 0.862 177.088 176.300 -0.124 0.000 0.986 96 D CA 0.761 54.634 54.000 -0.212 0.000 0.899 96 D CB 0.002 40.704 40.800 -0.163 0.000 0.902 96 D HN 0.598 nan 8.370 nan 0.000 0.530 97 E N -0.428 119.730 120.200 -0.070 0.000 2.451 97 E HA -0.001 4.363 4.350 0.023 0.000 0.194 97 E C 1.970 178.515 176.600 -0.092 0.000 1.027 97 E CA -0.179 56.187 56.400 -0.057 0.000 0.914 97 E CB 0.541 30.232 29.700 -0.014 0.000 1.054 97 E HN 0.079 nan 8.360 nan 0.000 0.461 98 V N -1.433 118.357 119.914 -0.207 0.000 2.380 98 V HA -0.347 3.787 4.120 0.023 0.000 0.251 98 V C 1.607 177.599 176.094 -0.169 0.000 1.063 98 V CA 1.669 63.811 62.300 -0.264 0.000 1.055 98 V CB -0.940 30.593 31.823 -0.484 0.000 0.657 98 V HN 0.369 nan 8.190 nan 0.000 0.455 99 Y N 0.595 120.887 120.300 -0.012 0.000 2.389 99 Y HA 0.415 4.979 4.550 0.023 0.000 0.292 99 Y C 2.867 178.757 175.900 -0.016 0.000 1.117 99 Y CA 0.429 58.520 58.100 -0.015 0.000 1.195 99 Y CB -0.347 38.100 38.460 -0.021 0.000 1.076 99 Y HN 0.260 nan 8.280 nan 0.000 0.548 100 A N 1.113 124.001 122.820 0.114 0.000 1.917 100 A HA -0.254 4.080 4.320 0.023 0.000 0.219 100 A C 2.038 179.647 177.584 0.042 0.000 1.182 100 A CA 1.971 54.045 52.037 0.061 0.000 0.633 100 A CB -0.536 18.482 19.000 0.030 0.000 0.819 100 A HN 0.380 nan 8.150 nan 0.000 0.448 101 K N -0.678 119.741 120.400 0.033 0.000 2.057 101 K HA -0.189 4.145 4.320 0.023 0.000 0.207 101 K C 2.341 178.958 176.600 0.029 0.000 1.049 101 K CA 1.725 58.026 56.287 0.024 0.000 0.931 101 K CB -0.207 32.303 32.500 0.015 0.000 0.714 101 K HN 0.660 nan 8.250 nan 0.000 0.440 102 Q N 0.222 120.050 119.800 0.048 0.000 2.079 102 Q HA -0.110 4.244 4.340 0.023 0.000 0.200 102 Q C 2.175 178.183 176.000 0.014 0.000 0.974 102 Q CA 1.196 57.022 55.803 0.038 0.000 0.840 102 Q CB -0.018 28.761 28.738 0.068 0.000 0.898 102 Q HN 0.093 nan 8.270 nan 0.000 0.430 103 V N 1.040 120.967 119.914 0.022 0.000 2.343 103 V HA -0.267 3.867 4.120 0.023 0.000 0.247 103 V C 2.183 178.270 176.094 -0.011 0.000 1.051 103 V CA 1.794 64.092 62.300 -0.003 0.000 1.036 103 V CB -0.520 31.308 31.823 0.008 0.000 0.654 103 V HN 0.285 nan 8.190 nan 0.000 0.451 104 R N 0.205 120.708 120.500 0.005 0.000 2.083 104 R HA -0.170 4.184 4.340 0.023 0.000 0.237 104 R C 2.430 178.731 176.300 0.002 0.000 1.137 104 R CA 1.693 57.797 56.100 0.006 0.000 0.951 104 R CB -0.625 29.683 30.300 0.013 0.000 0.851 104 R HN 0.546 nan 8.270 nan 0.000 0.434 105 A N 0.601 123.420 122.820 -0.002 0.000 1.897 105 A HA -0.062 4.272 4.320 0.023 0.000 0.215 105 A C 2.048 179.611 177.584 -0.035 0.000 1.181 105 A CA 1.119 53.154 52.037 -0.003 0.000 0.620 105 A CB -0.223 18.778 19.000 0.003 0.000 0.821 105 A HN 0.184 nan 8.150 nan 0.000 0.443 106 L N -1.012 120.164 121.223 -0.079 0.000 2.408 106 L HA 0.204 4.558 4.340 0.023 0.000 0.215 106 L C 1.601 178.244 176.870 -0.378 0.000 1.081 106 L CA 0.082 54.811 54.840 -0.185 0.000 0.840 106 L CB -0.546 41.439 42.059 -0.123 0.000 1.002 106 L HN 0.378 nan 8.230 nan 0.000 0.468 107 G N 0.101 108.770 108.800 -0.220 0.000 2.340 107 G HA2 0.218 4.192 3.960 0.023 0.000 0.245 107 G HA3 0.218 4.192 3.960 0.023 0.000 0.245 107 G C -0.720 174.090 174.900 -0.150 0.000 1.294 107 G CA -0.056 44.928 45.100 -0.192 0.000 0.896 107 G HN 0.107 nan 8.290 nan 0.000 0.522 108 H N 0.432 119.505 119.070 0.005 0.000 2.731 108 H HA 0.590 5.160 4.556 0.023 0.000 0.368 108 H C 0.447 175.775 175.328 0.002 0.000 1.168 108 H CA -0.475 55.576 56.048 0.004 0.000 1.181 108 H CB 1.693 31.458 29.762 0.005 0.000 1.743 108 H HN 0.711 nan 8.280 nan 0.000 0.547 109 A N 0.356 123.259 122.820 0.138 0.000 2.520 109 A HA 0.426 4.760 4.320 0.023 0.000 0.245 109 A C 1.369 178.989 177.584 0.060 0.000 1.072 109 A CA 0.985 53.062 52.037 0.068 0.000 0.761 109 A CB -0.729 18.294 19.000 0.038 0.000 1.004 109 A HN 1.069 nan 8.150 nan 0.000 0.499 110 G N 2.272 111.095 108.800 0.040 0.000 2.259 110 G HA2 -0.179 3.794 3.960 0.023 0.000 0.217 110 G HA3 -0.179 3.794 3.960 0.023 0.000 0.217 110 G C 0.063 174.982 174.900 0.031 0.000 1.001 110 G CA 0.254 45.373 45.100 0.030 0.000 0.627 110 G HN 0.765 nan 8.290 nan 0.000 0.501 111 D N 0.002 120.425 120.400 0.040 0.000 2.384 111 D HA 0.539 5.193 4.640 0.023 0.000 0.244 111 D C 0.482 176.783 176.300 0.002 0.000 1.251 111 D CA 0.226 54.240 54.000 0.024 0.000 0.961 111 D CB 1.540 42.347 40.800 0.011 0.000 1.116 111 D HN 0.271 nan 8.370 nan 0.000 0.484 112 V N 1.032 120.941 119.914 -0.008 0.000 2.735 112 V HA 0.317 4.451 4.120 0.023 0.000 0.310 112 V C -0.636 175.428 176.094 -0.050 0.000 1.061 112 V CA -0.919 61.362 62.300 -0.031 0.000 0.913 112 V CB 2.056 33.857 31.823 -0.037 0.000 1.005 112 V HN 0.284 nan 8.190 nan 0.000 0.428 113 L N 5.347 126.529 121.223 -0.068 0.000 2.280 113 L HA 0.626 4.979 4.340 0.023 0.000 0.287 113 L C -0.777 176.015 176.870 -0.130 0.000 1.023 113 L CA -0.281 54.507 54.840 -0.086 0.000 0.819 113 L CB 1.266 43.283 42.059 -0.070 0.000 1.212 113 L HN 0.641 nan 8.230 nan 0.000 0.420 114 L N 6.055 127.173 121.223 -0.176 0.000 2.282 114 L HA 0.723 5.077 4.340 0.023 0.000 0.287 114 L C -0.152 176.588 176.870 -0.217 0.000 1.075 114 L CA -0.024 54.663 54.840 -0.255 0.000 0.839 114 L CB 0.501 42.307 42.059 -0.421 0.000 1.219 114 L HN 0.756 nan 8.230 nan 0.000 0.434 115 A N 6.789 129.498 122.820 -0.185 0.000 2.276 115 A HA 0.746 5.080 4.320 0.023 0.000 0.316 115 A C -0.524 176.959 177.584 -0.169 0.000 1.229 115 A CA -0.460 51.483 52.037 -0.157 0.000 0.851 115 A CB 0.266 19.202 19.000 -0.106 0.000 1.165 115 A HN 0.690 nan 8.150 nan 0.000 0.513 116 I N 2.067 122.545 120.570 -0.153 0.000 2.418 116 I HA 0.521 4.705 4.170 0.023 0.000 0.287 116 I C -0.003 176.096 176.117 -0.031 0.000 1.008 116 I CA -0.244 60.968 61.300 -0.148 0.000 1.104 116 I CB 1.919 39.830 38.000 -0.149 0.000 1.264 116 I HN 0.557 nan 8.210 nan 0.000 0.438 117 S N 2.729 118.451 115.700 0.036 0.000 2.562 117 S HA 0.258 4.741 4.470 0.023 0.000 0.274 117 S C 0.680 175.382 174.600 0.169 0.000 1.160 117 S CA -0.207 58.044 58.200 0.085 0.000 0.933 117 S CB 1.498 64.717 63.200 0.033 0.000 1.100 117 S HN 0.814 nan 8.310 nan 0.000 0.468 118 T N 2.838 117.484 114.554 0.152 0.000 2.777 118 T HA 0.011 4.375 4.350 0.023 0.000 0.266 118 T C 1.465 176.266 174.700 0.169 0.000 1.040 118 T CA 0.761 62.959 62.100 0.165 0.000 1.141 118 T CB -0.217 68.732 68.868 0.136 0.000 0.868 118 T HN 0.629 nan 8.240 nan 0.000 0.444 119 R N 0.460 120.960 120.500 -0.001 0.000 2.237 119 R HA 0.371 4.725 4.340 0.023 0.000 0.195 119 R C 1.788 178.050 176.300 -0.063 0.000 0.956 119 R CA 0.420 56.427 56.100 -0.155 0.000 1.029 119 R CB 0.133 30.224 30.300 -0.349 0.000 0.972 119 R HN 0.543 nan 8.270 nan 0.000 0.493 120 G N 1.436 110.225 108.800 -0.019 0.000 2.176 120 G HA2 -0.257 3.717 3.960 0.023 0.000 0.252 120 G HA3 -0.257 3.717 3.960 0.023 0.000 0.252 120 G C 0.262 175.146 174.900 -0.026 0.000 1.024 120 G CA 0.544 45.637 45.100 -0.011 0.000 0.755 120 G HN 0.316 nan 8.290 nan 0.000 0.507 121 N N -0.319 118.355 118.700 -0.042 0.000 2.317 121 N HA 0.084 4.838 4.740 0.023 0.000 0.199 121 N C 0.899 176.386 175.510 -0.037 0.000 1.145 121 N CA 0.510 53.534 53.050 -0.043 0.000 0.882 121 N CB 0.227 38.676 38.487 -0.063 0.000 1.113 121 N HN 0.301 nan 8.380 nan 0.000 0.486 122 S N 2.235 117.916 115.700 -0.032 0.000 2.702 122 S HA -0.022 4.462 4.470 0.023 0.000 0.314 122 S C 1.414 175.994 174.600 -0.032 0.000 1.244 122 S CA -0.076 58.105 58.200 -0.031 0.000 1.058 122 S CB 0.964 64.161 63.200 -0.006 0.000 0.783 122 S HN 0.153 nan 8.310 nan 0.000 0.503 123 R N 2.899 123.363 120.500 -0.061 0.000 2.105 123 R HA -0.131 4.223 4.340 0.023 0.000 0.239 123 R C 1.684 177.949 176.300 -0.058 0.000 1.135 123 R CA 1.757 57.818 56.100 -0.065 0.000 0.967 123 R CB -0.961 29.280 30.300 -0.098 0.000 0.861 123 R HN 0.830 nan 8.270 nan 0.000 0.442 124 D N 0.199 120.551 120.400 -0.081 0.000 2.219 124 D HA -0.124 4.529 4.640 0.023 0.000 0.205 124 D C 1.724 178.084 176.300 0.101 0.000 0.970 124 D CA 0.681 54.644 54.000 -0.062 0.000 0.851 124 D CB -0.242 40.421 40.800 -0.229 0.000 0.943 124 D HN 0.113 nan 8.370 nan 0.000 0.488 125 I N 0.650 121.286 120.570 0.110 0.000 2.333 125 I HA -0.118 4.066 4.170 0.023 0.000 0.246 125 I C 2.500 178.645 176.117 0.048 0.000 1.106 125 I CA 0.367 61.735 61.300 0.112 0.000 1.411 125 I CB -0.811 37.227 38.000 0.063 0.000 1.082 125 I HN -0.011 nan 8.210 nan 0.000 0.420 126 V N 1.469 121.395 119.914 0.020 0.000 2.287 126 V HA -0.285 3.849 4.120 0.023 0.000 0.248 126 V C 2.507 178.607 176.094 0.010 0.000 1.053 126 V CA 1.783 64.086 62.300 0.005 0.000 1.027 126 V CB -0.730 31.089 31.823 -0.007 0.000 0.646 126 V HN 0.398 nan 8.190 nan 0.000 0.447 127 K N 0.042 120.449 120.400 0.013 0.000 2.148 127 K HA -0.086 4.247 4.320 0.023 0.000 0.204 127 K C 2.267 178.885 176.600 0.030 0.000 1.050 127 K CA 1.311 57.606 56.287 0.014 0.000 0.942 127 K CB -0.353 32.149 32.500 0.002 0.000 0.724 127 K HN 0.492 nan 8.250 nan 0.000 0.446 128 A N 1.103 123.958 122.820 0.059 0.000 1.898 128 A HA -0.106 4.228 4.320 0.023 0.000 0.216 128 A C 2.373 179.969 177.584 0.020 0.000 1.181 128 A CA 1.235 53.310 52.037 0.064 0.000 0.620 128 A CB -0.571 18.489 19.000 0.101 0.000 0.819 128 A HN 0.052 nan 8.150 nan 0.000 0.442 129 V N 0.039 119.958 119.914 0.008 0.000 2.295 129 V HA -0.283 3.851 4.120 0.023 0.000 0.246 129 V C 2.528 178.619 176.094 -0.004 0.000 1.049 129 V CA 2.350 64.645 62.300 -0.008 0.000 1.024 129 V CB -0.732 31.083 31.823 -0.014 0.000 0.648 129 V HN 0.782 nan 8.190 nan 0.000 0.447 130 E N 0.234 120.435 120.200 0.001 0.000 2.070 130 E HA -0.269 4.094 4.350 0.023 0.000 0.197 130 E C 2.210 178.812 176.600 0.003 0.000 1.004 130 E CA 1.615 58.016 56.400 0.002 0.000 0.805 130 E CB -0.258 29.444 29.700 0.003 0.000 0.744 130 E HN 0.569 nan 8.360 nan 0.000 0.451 131 A N 0.967 123.791 122.820 0.008 0.000 1.930 131 A HA -0.060 4.273 4.320 0.023 0.000 0.217 131 A C 2.376 179.962 177.584 0.004 0.000 1.175 131 A CA 1.689 53.731 52.037 0.009 0.000 0.627 131 A CB -0.716 18.293 19.000 0.015 0.000 0.815 131 A HN 0.424 nan 8.150 nan 0.000 0.443 132 A N -0.410 122.410 122.820 -0.001 0.000 1.902 132 A HA -0.030 4.304 4.320 0.023 0.000 0.217 132 A C 2.191 179.773 177.584 -0.004 0.000 1.181 132 A CA 1.827 53.859 52.037 -0.007 0.000 0.623 132 A CB -0.960 18.030 19.000 -0.018 0.000 0.818 132 A HN 0.424 nan 8.150 nan 0.000 0.443 133 V N -0.203 119.709 119.914 -0.004 0.000 2.407 133 V HA -0.220 3.914 4.120 0.023 0.000 0.248 133 V C 2.623 178.718 176.094 0.003 0.000 1.055 133 V CA 2.373 64.672 62.300 -0.002 0.000 1.049 133 V CB -1.301 30.520 31.823 -0.004 0.000 0.662 133 V HN 0.596 nan 8.190 nan 0.000 0.455 134 T N -0.460 114.097 114.554 0.005 0.000 2.962 134 T HA -0.094 4.270 4.350 0.023 0.000 0.270 134 T C 1.670 176.378 174.700 0.014 0.000 1.088 134 T CA 0.873 62.978 62.100 0.009 0.000 1.127 134 T CB -0.185 68.688 68.868 0.009 0.000 0.883 134 T HN 0.270 nan 8.240 nan 0.000 0.493 135 R N 1.268 121.777 120.500 0.015 0.000 2.466 135 R HA 0.137 4.490 4.340 0.023 0.000 0.279 135 R C -0.227 176.090 176.300 0.028 0.000 0.976 135 R CA -0.112 56.003 56.100 0.025 0.000 1.081 135 R CB -0.265 30.049 30.300 0.023 0.000 1.215 135 R HN 0.279 nan 8.270 nan 0.000 0.546 136 D N 0.858 121.269 120.400 0.017 0.000 2.723 136 D HA -0.192 4.462 4.640 0.023 0.000 0.236 136 D C -0.291 176.017 176.300 0.013 0.000 1.138 136 D CA 1.013 55.021 54.000 0.014 0.000 0.676 136 D CB -0.952 39.859 40.800 0.018 0.000 1.069 136 D HN 0.275 nan 8.370 nan 0.000 0.430 137 M N -0.259 119.344 119.600 0.006 0.000 2.478 137 M HA 0.252 4.745 4.480 0.023 0.000 0.327 137 M C 0.820 177.113 176.300 -0.011 0.000 1.187 137 M CA -0.243 55.057 55.300 -0.001 0.000 1.022 137 M CB 1.788 34.383 32.600 -0.008 0.000 1.629 137 M HN -0.258 nan 8.290 nan 0.000 0.461 138 T N 3.005 117.549 114.554 -0.016 0.000 2.909 138 T HA 0.526 4.890 4.350 0.023 0.000 0.286 138 T C -0.208 174.468 174.700 -0.039 0.000 1.002 138 T CA -0.501 61.585 62.100 -0.024 0.000 1.074 138 T CB 0.721 69.575 68.868 -0.024 0.000 0.984 138 T HN 0.307 nan 8.240 nan 0.000 0.495 139 I N 2.756 123.299 120.570 -0.044 0.000 2.404 139 I HA 0.409 4.593 4.170 0.023 0.000 0.293 139 I C -0.344 175.727 176.117 -0.076 0.000 0.992 139 I CA -0.932 60.332 61.300 -0.061 0.000 1.149 139 I CB 1.428 39.397 38.000 -0.051 0.000 1.315 139 I HN 0.292 nan 8.210 nan 0.000 0.446 140 V N 5.501 125.351 119.914 -0.108 0.000 2.350 140 V HA 0.619 4.753 4.120 0.023 0.000 0.285 140 V C 0.291 176.295 176.094 -0.151 0.000 1.014 140 V CA -0.588 61.634 62.300 -0.131 0.000 0.831 140 V CB 1.501 33.221 31.823 -0.173 0.000 1.000 140 V HN 0.875 nan 8.190 nan 0.000 0.433 141 A N 6.616 129.362 122.820 -0.124 0.000 2.288 141 A HA 0.834 5.168 4.320 0.023 0.000 0.320 141 A C -0.662 176.831 177.584 -0.151 0.000 1.217 141 A CA -0.495 51.465 52.037 -0.128 0.000 0.840 141 A CB 0.655 19.607 19.000 -0.080 0.000 1.179 141 A HN 0.795 nan 8.150 nan 0.000 0.504 142 L N 3.665 124.747 121.223 -0.236 0.000 2.262 142 L HA 0.492 4.846 4.340 0.023 0.000 0.288 142 L C 0.658 177.402 176.870 -0.211 0.000 1.035 142 L CA -0.272 54.343 54.840 -0.375 0.000 0.820 142 L CB 1.093 42.667 42.059 -0.808 0.000 1.204 142 L HN 0.969 nan 8.230 nan 0.000 0.424 143 T N -0.234 114.359 114.554 0.065 0.000 2.693 143 T HA 0.922 5.285 4.350 0.023 0.000 0.278 143 T C -0.090 174.753 174.700 0.238 0.000 0.994 143 T CA -0.433 61.773 62.100 0.178 0.000 1.033 143 T CB 2.441 71.350 68.868 0.070 0.000 1.342 143 T HN 0.596 nan 8.240 nan 0.000 0.538 144 G N -1.995 106.890 108.800 0.142 0.000 2.749 144 G HA2 0.577 4.551 3.960 0.023 0.000 0.300 144 G HA3 0.577 4.551 3.960 0.023 0.000 0.300 144 G C -1.072 173.866 174.900 0.062 0.000 1.352 144 G CA -0.479 44.647 45.100 0.043 0.000 0.789 144 G HN 0.865 nan 8.290 nan 0.000 0.509 145 Y N -0.461 119.617 120.300 -0.370 0.000 2.850 145 Y HA -0.363 4.204 4.550 0.028 0.000 0.469 145 Y C 2.059 177.779 175.900 -0.301 0.000 1.165 145 Y CA 2.446 60.157 58.100 -0.648 0.000 2.638 145 Y CB -0.774 37.468 38.460 -0.362 0.000 1.196 145 Y HN 0.695 nan 8.280 nan 0.000 0.625 146 D N 0.700 121.156 120.400 0.092 0.000 2.368 146 D HA 0.338 4.992 4.640 0.023 0.000 0.218 146 D C 1.559 177.892 176.300 0.054 0.000 1.112 146 D CA 0.834 54.886 54.000 0.087 0.000 0.834 146 D CB 0.411 41.280 40.800 0.115 0.000 0.953 146 D HN 1.129 nan 8.370 nan 0.000 0.505 147 G N -0.324 108.506 108.800 0.050 0.000 2.284 147 G HA2 -0.147 3.827 3.960 0.023 0.000 0.247 147 G HA3 -0.147 3.827 3.960 0.023 0.000 0.247 147 G C 1.081 175.992 174.900 0.018 0.000 1.012 147 G CA 0.499 45.618 45.100 0.033 0.000 0.618 147 G HN 1.300 nan 8.290 nan 0.000 0.521 148 G N -0.040 108.769 108.800 0.014 0.000 2.598 148 G HA2 -0.183 3.791 3.960 0.023 0.000 0.269 148 G HA3 -0.183 3.791 3.960 0.023 0.000 0.269 148 G C 0.722 175.619 174.900 -0.005 0.000 1.289 148 G CA 0.939 46.035 45.100 -0.006 0.000 0.926 148 G HN 0.865 nan 8.290 nan 0.000 0.567 149 E N -0.666 119.526 120.200 -0.012 0.000 2.153 149 E HA -0.093 4.271 4.350 0.023 0.000 0.194 149 E C 2.714 179.309 176.600 -0.008 0.000 0.988 149 E CA 1.302 57.696 56.400 -0.010 0.000 0.811 149 E CB -0.209 29.483 29.700 -0.013 0.000 0.746 149 E HN 0.406 nan 8.360 nan 0.000 0.466 150 L N 1.250 122.467 121.223 -0.009 0.000 2.012 150 L HA -0.167 4.186 4.340 0.023 0.000 0.210 150 L C 2.274 179.137 176.870 -0.011 0.000 1.073 150 L CA 2.166 56.999 54.840 -0.011 0.000 0.748 150 L CB -0.944 41.108 42.059 -0.012 0.000 0.891 150 L HN 0.064 nan 8.230 nan 0.000 0.431 151 A N -0.790 122.027 122.820 -0.006 0.000 1.940 151 A HA -0.134 4.200 4.320 0.023 0.000 0.219 151 A C 2.272 179.853 177.584 -0.004 0.000 1.176 151 A CA 1.619 53.654 52.037 -0.004 0.000 0.631 151 A CB -1.524 17.479 19.000 0.005 0.000 0.814 151 A HN 0.544 nan 8.150 nan 0.000 0.446 152 G N -0.894 107.905 108.800 -0.002 0.000 2.598 152 G HA2 0.057 4.031 3.960 0.023 0.000 0.215 152 G HA3 0.057 4.031 3.960 0.023 0.000 0.215 152 G C 1.286 176.183 174.900 -0.004 0.000 1.131 152 G CA 0.728 45.827 45.100 -0.002 0.000 0.785 152 G HN 0.460 nan 8.290 nan 0.000 0.539 153 L N -0.009 121.210 121.223 -0.007 0.000 2.529 153 L HA 0.325 4.679 4.340 0.023 0.000 0.223 153 L C 0.778 177.642 176.870 -0.011 0.000 1.113 153 L CA -0.256 54.579 54.840 -0.008 0.000 0.861 153 L CB -0.053 42.000 42.059 -0.009 0.000 1.012 153 L HN 0.078 nan 8.230 nan 0.000 0.461 154 L N 0.179 121.394 121.223 -0.012 0.000 2.426 154 L HA 0.286 4.640 4.340 0.023 0.000 0.271 154 L C 0.838 177.701 176.870 -0.012 0.000 1.169 154 L CA -0.237 54.594 54.840 -0.015 0.000 0.836 154 L CB 0.433 42.481 42.059 -0.019 0.000 1.112 154 L HN -0.025 nan 8.230 nan 0.000 0.465 155 G N 1.380 110.172 108.800 -0.013 0.000 2.601 155 G HA2 0.443 4.416 3.960 0.023 0.000 0.317 155 G HA3 0.443 4.416 3.960 0.023 0.000 0.317 155 G C -1.685 173.208 174.900 -0.012 0.000 1.246 155 G CA -0.838 44.255 45.100 -0.011 0.000 1.012 155 G HN 0.503 nan 8.290 nan 0.000 0.494 156 P HA -0.145 nan 4.420 nan 0.000 0.218 156 P C 1.012 178.305 177.300 -0.012 0.000 1.146 156 P CA 1.270 64.364 63.100 -0.010 0.000 0.813 156 P CB 0.352 32.048 31.700 -0.007 0.000 0.778 157 Q N -0.844 118.948 119.800 -0.013 0.000 2.392 157 Q HA 0.050 4.404 4.340 0.023 0.000 0.203 157 Q C 0.266 176.254 176.000 -0.021 0.000 0.917 157 Q CA 0.058 55.852 55.803 -0.015 0.000 0.939 157 Q CB 0.199 28.929 28.738 -0.013 0.000 1.063 157 Q HN 0.396 nan 8.270 nan 0.000 0.516 158 D N 0.147 120.533 120.400 -0.023 0.000 2.387 158 D HA 0.293 4.947 4.640 0.023 0.000 0.251 158 D C -0.441 175.840 176.300 -0.033 0.000 1.141 158 D CA -0.245 53.736 54.000 -0.031 0.000 0.987 158 D CB 1.881 42.662 40.800 -0.031 0.000 1.116 158 D HN -0.239 nan 8.370 nan 0.000 0.491 159 V N 0.458 120.345 119.914 -0.044 0.000 2.577 159 V HA 0.244 4.378 4.120 0.023 0.000 0.303 159 V C -0.151 175.911 176.094 -0.053 0.000 1.042 159 V CA -0.794 61.479 62.300 -0.045 0.000 0.872 159 V CB 1.927 33.719 31.823 -0.051 0.000 0.998 159 V HN 0.447 nan 8.190 nan 0.000 0.423 160 E N 4.396 124.572 120.200 -0.040 0.000 2.166 160 E HA 0.622 4.986 4.350 0.023 0.000 0.275 160 E C -1.374 175.206 176.600 -0.033 0.000 0.941 160 E CA -0.698 55.679 56.400 -0.040 0.000 0.784 160 E CB 1.695 31.381 29.700 -0.023 0.000 1.115 160 E HN 0.689 nan 8.360 nan 0.000 0.399 161 I N 5.098 125.644 120.570 -0.041 0.000 2.428 161 I HA 0.288 4.471 4.170 0.023 0.000 0.279 161 I C -0.061 176.064 176.117 0.012 0.000 1.040 161 I CA -0.462 60.825 61.300 -0.022 0.000 1.171 161 I CB 1.052 39.026 38.000 -0.043 0.000 1.312 161 I HN 0.310 nan 8.210 nan 0.000 0.470 162 R N 6.792 127.305 120.500 0.022 0.000 2.204 162 R HA 0.391 4.745 4.340 0.023 0.000 0.341 162 R C -0.312 176.007 176.300 0.032 0.000 1.035 162 R CA -0.799 55.324 56.100 0.039 0.000 0.887 162 R CB 0.636 30.949 30.300 0.022 0.000 1.114 162 R HN 0.422 nan 8.270 nan 0.000 0.473 163 I N 7.142 127.741 120.570 0.048 0.000 2.668 163 I HA 0.048 4.232 4.170 0.023 0.000 0.285 163 I C -1.670 174.419 176.117 -0.048 0.000 1.168 163 I CA -2.485 58.813 61.300 -0.004 0.000 1.424 163 I CB 0.643 38.610 38.000 -0.055 0.000 1.377 163 I HN 0.484 nan 8.210 nan 0.000 0.560 164 P HA 0.117 nan 4.420 nan 0.000 0.244 164 P C -0.300 176.976 177.300 -0.040 0.000 1.769 164 P CA 0.099 63.186 63.100 -0.022 0.000 1.102 164 P CB 0.567 32.267 31.700 -0.001 0.000 1.937 165 S N 2.071 117.706 115.700 -0.109 0.000 2.567 165 S HA 0.420 4.904 4.470 0.023 0.000 0.270 165 S C -0.899 173.447 174.600 -0.423 0.000 1.152 165 S CA -0.498 57.614 58.200 -0.147 0.000 0.835 165 S CB 0.839 63.930 63.200 -0.181 0.000 1.115 165 S HN 0.336 nan 8.310 nan 0.000 0.459 166 H N 1.183 119.959 119.070 -0.490 0.000 2.492 166 H HA 0.465 5.033 4.556 0.020 0.000 0.264 166 H C 0.040 174.985 175.328 -0.637 0.000 1.150 166 H CA -0.107 55.415 56.048 -0.878 0.000 0.962 166 H CB 0.490 30.009 29.762 -0.405 0.000 1.766 166 H HN 0.389 nan 8.280 nan 0.000 0.589 167 R N 0.128 120.398 120.500 -0.383 0.000 2.500 167 R HA 0.264 4.618 4.340 0.023 0.000 0.299 167 R C 0.110 176.357 176.300 -0.087 0.000 1.038 167 R CA -0.094 55.936 56.100 -0.117 0.000 0.903 167 R CB 0.932 31.194 30.300 -0.063 0.000 1.177 167 R HN 0.101 nan 8.270 nan 0.000 0.455 168 S N 2.438 118.178 115.700 0.067 0.000 2.392 168 S HA -0.274 4.210 4.470 0.023 0.000 0.232 168 S C 1.843 176.428 174.600 -0.025 0.000 1.041 168 S CA 1.854 60.094 58.200 0.067 0.000 1.026 168 S CB -0.103 63.167 63.200 0.116 0.000 0.845 168 S HN 0.771 nan 8.310 nan 0.000 0.465 169 A N 2.122 124.928 122.820 -0.023 0.000 1.877 169 A HA -0.136 4.197 4.320 0.023 0.000 0.216 169 A C 2.190 179.726 177.584 -0.080 0.000 1.186 169 A CA 1.217 53.229 52.037 -0.042 0.000 0.620 169 A CB -0.409 18.573 19.000 -0.030 0.000 0.822 169 A HN 0.284 nan 8.150 nan 0.000 0.443 170 R N -0.313 120.131 120.500 -0.093 0.000 2.075 170 R HA -0.010 4.344 4.340 0.023 0.000 0.232 170 R C 2.013 178.219 176.300 -0.157 0.000 1.126 170 R CA 1.373 57.404 56.100 -0.115 0.000 0.963 170 R CB -0.969 29.267 30.300 -0.107 0.000 0.858 170 R HN 0.663 nan 8.270 nan 0.000 0.435 171 I N 1.240 121.688 120.570 -0.203 0.000 2.226 171 I HA -0.300 3.884 4.170 0.023 0.000 0.245 171 I C 2.402 178.227 176.117 -0.486 0.000 1.100 171 I CA 1.389 62.481 61.300 -0.347 0.000 1.374 171 I CB -0.297 37.499 38.000 -0.339 0.000 1.057 171 I HN 0.181 nan 8.210 nan 0.000 0.413 172 Q N 0.506 120.137 119.800 -0.282 0.000 2.084 172 Q HA -0.233 4.121 4.340 0.023 0.000 0.202 172 Q C 2.115 178.068 176.000 -0.078 0.000 0.978 172 Q CA 1.564 57.274 55.803 -0.156 0.000 0.844 172 Q CB -0.100 28.605 28.738 -0.055 0.000 0.898 172 Q HN 0.526 nan 8.270 nan 0.000 0.426 173 E N -0.076 120.069 120.200 -0.092 0.000 2.077 173 E HA -0.157 4.206 4.350 0.023 0.000 0.193 173 E C 1.899 178.475 176.600 -0.040 0.000 0.989 173 E CA 0.975 57.336 56.400 -0.066 0.000 0.800 173 E CB 0.035 29.680 29.700 -0.093 0.000 0.746 173 E HN 0.279 nan 8.360 nan 0.000 0.452 174 M N -0.090 119.469 119.600 -0.068 0.000 2.296 174 M HA -0.111 4.383 4.480 0.023 0.000 0.265 174 M C 1.749 178.100 176.300 0.086 0.000 1.064 174 M CA 1.601 56.890 55.300 -0.018 0.000 1.109 174 M CB -0.954 31.616 32.600 -0.051 0.000 1.396 174 M HN 0.291 nan 8.290 nan 0.000 0.430 175 H N -1.060 118.004 119.070 -0.010 0.000 2.389 175 H HA -0.073 4.497 4.556 0.023 0.000 0.299 175 H C 2.221 177.564 175.328 0.026 0.000 1.081 175 H CA 1.184 57.231 56.048 -0.001 0.000 1.345 175 H CB 0.134 29.894 29.762 -0.003 0.000 1.393 175 H HN 0.293 nan 8.280 nan 0.000 0.520 176 M N 0.670 120.361 119.600 0.151 0.000 2.132 176 M HA -0.143 4.351 4.480 0.023 0.000 0.263 176 M C 2.152 178.525 176.300 0.122 0.000 1.065 176 M CA 1.136 56.507 55.300 0.119 0.000 1.122 176 M CB 0.086 32.700 32.600 0.022 0.000 1.365 176 M HN 0.259 nan 8.290 nan 0.000 0.411 177 L N 0.152 121.426 121.223 0.085 0.000 2.017 177 L HA -0.140 4.214 4.340 0.023 0.000 0.208 177 L C 2.064 178.984 176.870 0.084 0.000 1.073 177 L CA 2.238 57.126 54.840 0.081 0.000 0.745 177 L CB -1.291 40.797 42.059 0.048 0.000 0.894 177 L HN 0.286 nan 8.230 nan 0.000 0.432 178 T N -0.808 113.793 114.554 0.078 0.000 2.684 178 T HA -0.200 4.164 4.350 0.023 0.000 0.267 178 T C 1.998 176.719 174.700 0.035 0.000 1.036 178 T CA 1.839 63.969 62.100 0.050 0.000 1.148 178 T CB -0.519 68.378 68.868 0.047 0.000 0.863 178 T HN 0.224 nan 8.240 nan 0.000 0.436 179 V N 2.374 122.328 119.914 0.067 0.000 2.332 179 V HA -0.184 3.949 4.120 0.023 0.000 0.248 179 V C 2.416 178.531 176.094 0.034 0.000 1.055 179 V CA 1.564 63.916 62.300 0.086 0.000 1.038 179 V CB -0.579 31.364 31.823 0.199 0.000 0.651 179 V HN 0.461 nan 8.190 nan 0.000 0.450 180 N N -0.504 118.247 118.700 0.084 0.000 2.188 180 N HA -0.135 4.618 4.740 0.023 0.000 0.184 180 N C 1.727 177.206 175.510 -0.052 0.000 1.018 180 N CA 1.784 54.851 53.050 0.028 0.000 0.858 180 N CB -0.583 38.081 38.487 0.295 0.000 0.989 180 N HN 0.477 nan 8.380 nan 0.000 0.426 181 C N 0.536 119.847 119.300 0.020 0.000 2.450 181 C HA 0.115 4.589 4.460 0.023 0.000 0.279 181 C C 2.770 177.743 174.990 -0.029 0.000 1.335 181 C CA -0.074 58.958 59.018 0.022 0.000 1.749 181 C CB -1.146 26.616 27.740 0.037 0.000 1.963 181 C HN 0.390 nan 8.230 nan 0.000 0.501 182 L N -0.006 121.190 121.223 -0.045 0.000 2.056 182 L HA -0.173 4.181 4.340 0.023 0.000 0.207 182 L C 2.684 179.504 176.870 -0.082 0.000 1.078 182 L CA 1.339 56.159 54.840 -0.033 0.000 0.749 182 L CB -0.684 41.373 42.059 -0.003 0.000 0.901 182 L HN 0.406 nan 8.230 nan 0.000 0.433 183 C N -0.149 118.994 119.300 -0.263 0.000 2.429 183 C HA -0.193 4.281 4.460 0.023 0.000 0.277 183 C C 2.534 177.309 174.990 -0.359 0.000 1.262 183 C CA 1.100 59.812 59.018 -0.511 0.000 1.733 183 C CB -0.768 26.201 27.740 -1.286 0.000 2.010 183 C HN 0.631 nan 8.230 nan 0.000 0.483 184 D N 0.457 120.704 120.400 -0.255 0.000 2.117 184 D HA -0.129 4.525 4.640 0.023 0.000 0.197 184 D C 1.988 178.330 176.300 0.071 0.000 0.987 184 D CA 1.262 55.321 54.000 0.099 0.000 0.829 184 D CB -0.219 40.694 40.800 0.189 0.000 0.961 184 D HN 0.440 nan 8.370 nan 0.000 0.460 185 L N 0.028 121.266 121.223 0.023 0.000 2.056 185 L HA -0.097 4.257 4.340 0.023 0.000 0.207 185 L C 2.621 179.511 176.870 0.034 0.000 1.078 185 L CA 0.687 55.545 54.840 0.030 0.000 0.749 185 L CB -0.414 41.654 42.059 0.015 0.000 0.901 185 L HN 0.196 nan 8.230 nan 0.000 0.433 186 I N -0.060 120.525 120.570 0.025 0.000 2.127 186 I HA -0.322 3.861 4.170 0.023 0.000 0.241 186 I C 2.112 178.284 176.117 0.092 0.000 1.075 186 I CA 1.394 62.721 61.300 0.044 0.000 1.334 186 I CB -0.375 37.650 38.000 0.042 0.000 1.040 186 I HN 0.261 nan 8.210 nan 0.000 0.405 187 D N 0.370 120.849 120.400 0.131 0.000 2.178 187 D HA -0.176 4.478 4.640 0.023 0.000 0.202 187 D C 1.878 178.300 176.300 0.202 0.000 0.974 187 D CA 1.122 55.267 54.000 0.241 0.000 0.841 187 D CB -0.400 40.541 40.800 0.235 0.000 0.953 187 D HN 0.254 nan 8.370 nan 0.000 0.478 188 N N -0.516 118.261 118.700 0.130 0.000 2.270 188 N HA -0.085 4.668 4.740 0.023 0.000 0.181 188 N C 1.427 176.968 175.510 0.052 0.000 1.016 188 N CA 1.369 54.477 53.050 0.097 0.000 0.870 188 N CB 0.078 38.611 38.487 0.078 0.000 0.979 188 N HN -0.026 nan 8.380 nan 0.000 0.431 189 T N 0.001 114.570 114.554 0.025 0.000 2.894 189 T HA 0.091 4.455 4.350 0.023 0.000 0.258 189 T C 1.758 176.400 174.700 -0.097 0.000 1.043 189 T CA 0.653 62.738 62.100 -0.025 0.000 1.141 189 T CB -0.013 68.841 68.868 -0.024 0.000 0.873 189 T HN 0.133 nan 8.240 nan 0.000 0.449 190 L N -0.833 120.300 121.223 -0.149 0.000 2.202 190 L HA 0.253 4.606 4.340 0.023 0.000 0.205 190 L C 0.174 176.565 176.870 -0.799 0.000 1.083 190 L CA 0.885 55.433 54.840 -0.487 0.000 0.790 190 L CB 0.069 41.773 42.059 -0.591 0.000 0.942 190 L HN 0.209 nan 8.230 nan 0.000 0.452 191 F N 0.512 120.480 119.950 0.030 0.000 2.564 191 F HA 0.335 4.875 4.527 0.022 0.000 0.329 191 F C -2.228 173.609 175.800 0.061 0.000 1.458 191 F CA -2.037 55.989 58.000 0.043 0.000 1.117 191 F CB 0.105 39.130 39.000 0.042 0.000 1.383 191 F HN -0.141 nan 8.300 nan 0.000 0.571 192 P HA 0.322 nan 4.420 nan 0.000 0.278 192 P C -0.441 176.975 177.300 0.193 0.000 1.238 192 P CA 0.402 63.577 63.100 0.125 0.000 0.794 192 P CB 1.915 33.639 31.700 0.040 0.000 0.955 193 H N 0.000 119.108 119.070 0.064 0.000 2.539 193 H HA 0.000 4.569 4.556 0.022 0.000 0.296 193 H CA 0.000 56.078 56.048 0.050 0.000 1.023 193 H CB 0.000 29.794 29.762 0.054 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496