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 2vml_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTVITEVIA SADSQGRFLN NTELQAANGR FQRATASMEA ARALTSNADS DATA SEQUENCE LVKGAVQEVY NKFPYLTQPG QMGYGDTNQA KCARDISHYL RFITYSLVAG DATA SEQUENCE GTGPLDDYIV AGLREVNRTF NLSPSWYIEA LKHIKGKVGS QLSGQPLTEA DATA SEQUENCE NAYIDYCINA LS 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 K N 3.492 123.908 120.400 0.027 0.000 2.378 2 K HA 0.473 4.793 4.320 0.000 0.000 0.288 2 K C -0.677 175.927 176.600 0.006 0.000 1.057 2 K CA 0.430 56.726 56.287 0.015 0.000 0.971 2 K CB 0.615 33.128 32.500 0.022 0.000 0.975 2 K HN 0.680 nan 8.250 nan 0.000 0.475 3 T N -0.715 113.833 114.554 -0.009 0.000 2.838 3 T HA 0.188 4.539 4.350 0.000 0.000 0.292 3 T C 1.027 175.703 174.700 -0.041 0.000 1.113 3 T CA -0.951 61.134 62.100 -0.026 0.000 1.008 3 T CB 1.183 70.029 68.868 -0.038 0.000 1.259 3 T HN 0.135 nan 8.240 nan 0.000 0.520 4 V N 0.777 120.651 119.914 -0.067 0.000 2.392 4 V HA -0.102 4.018 4.120 0.000 0.000 0.249 4 V C 2.468 178.510 176.094 -0.085 0.000 1.059 4 V CA 1.911 64.161 62.300 -0.082 0.000 1.051 4 V CB -0.976 30.773 31.823 -0.124 0.000 0.658 4 V HN 0.763 nan 8.190 nan 0.000 0.455 5 I N 0.620 121.127 120.570 -0.105 0.000 2.233 5 I HA -0.188 3.982 4.170 0.000 0.000 0.243 5 I C 2.744 178.840 176.117 -0.036 0.000 1.093 5 I CA 1.864 63.116 61.300 -0.081 0.000 1.380 5 I CB -0.619 37.327 38.000 -0.090 0.000 1.067 5 I HN 0.496 nan 8.210 nan 0.000 0.413 6 T N -1.954 112.583 114.554 -0.029 0.000 2.915 6 T HA -0.216 4.134 4.350 0.000 0.000 0.269 6 T C 1.670 176.361 174.700 -0.015 0.000 1.071 6 T CA 1.417 63.508 62.100 -0.016 0.000 1.132 6 T CB -0.316 68.546 68.868 -0.010 0.000 0.878 6 T HN 0.430 nan 8.240 nan 0.000 0.479 7 E N 1.034 121.222 120.200 -0.020 0.000 2.072 7 E HA -0.102 4.248 4.350 0.000 0.000 0.190 7 E C 2.409 179.001 176.600 -0.013 0.000 0.982 7 E CA 1.354 57.745 56.400 -0.015 0.000 0.803 7 E CB -0.128 29.563 29.700 -0.016 0.000 0.755 7 E HN 0.544 nan 8.360 nan 0.000 0.453 8 V N -0.646 119.258 119.914 -0.017 0.000 2.427 8 V HA -0.180 3.940 4.120 0.000 0.000 0.248 8 V C 2.217 178.308 176.094 -0.005 0.000 1.051 8 V CA 1.350 63.644 62.300 -0.010 0.000 1.048 8 V CB -0.617 31.200 31.823 -0.011 0.000 0.666 8 V HN 0.229 nan 8.190 nan 0.000 0.456 9 I N 1.336 121.902 120.570 -0.007 0.000 2.179 9 I HA -0.151 4.019 4.170 0.000 0.000 0.242 9 I C 3.011 179.119 176.117 -0.016 0.000 1.088 9 I CA 1.669 62.964 61.300 -0.009 0.000 1.357 9 I CB -0.722 37.273 38.000 -0.009 0.000 1.051 9 I HN 0.380 nan 8.210 nan 0.000 0.409 10 A N -0.250 122.561 122.820 -0.014 0.000 1.940 10 A HA -0.244 4.076 4.320 0.000 0.000 0.219 10 A C 2.486 180.062 177.584 -0.012 0.000 1.176 10 A CA 2.323 54.351 52.037 -0.014 0.000 0.631 10 A CB -0.794 18.200 19.000 -0.010 0.000 0.814 10 A HN 0.373 nan 8.150 nan 0.000 0.446 11 S N -0.800 114.895 115.700 -0.008 0.000 2.348 11 S HA -0.042 4.428 4.470 0.000 0.000 0.221 11 S C 2.301 176.898 174.600 -0.004 0.000 1.033 11 S CA 1.416 59.613 58.200 -0.004 0.000 1.010 11 S CB -0.439 62.760 63.200 -0.001 0.000 0.891 11 S HN 0.810 nan 8.310 nan 0.000 0.442 12 A N 0.872 123.689 122.820 -0.005 0.000 1.902 12 A HA -0.146 4.174 4.320 0.000 0.000 0.217 12 A C 1.898 179.466 177.584 -0.026 0.000 1.181 12 A CA 2.072 54.106 52.037 -0.006 0.000 0.623 12 A CB -0.890 18.109 19.000 -0.002 0.000 0.818 12 A HN 0.547 nan 8.150 nan 0.000 0.443 13 D N -0.024 120.356 120.400 -0.035 0.000 2.117 13 D HA -0.136 4.504 4.640 0.000 0.000 0.198 13 D C 2.327 178.607 176.300 -0.033 0.000 0.982 13 D CA 1.831 55.803 54.000 -0.046 0.000 0.828 13 D CB -0.117 40.656 40.800 -0.044 0.000 0.967 13 D HN 0.474 nan 8.370 nan 0.000 0.464 14 S N -0.697 114.990 115.700 -0.021 0.000 2.442 14 S HA -0.185 4.285 4.470 0.000 0.000 0.236 14 S C 1.617 176.210 174.600 -0.012 0.000 1.007 14 S CA 0.848 59.039 58.200 -0.015 0.000 0.965 14 S CB -0.398 62.796 63.200 -0.010 0.000 0.773 14 S HN 0.377 nan 8.310 nan 0.000 0.504 15 Q N 0.453 120.247 119.800 -0.010 0.000 2.247 15 Q HA 0.373 4.713 4.340 0.000 0.000 0.204 15 Q C 0.908 176.905 176.000 -0.006 0.000 0.872 15 Q CA 0.109 55.910 55.803 -0.004 0.000 0.951 15 Q CB 0.449 29.190 28.738 0.005 0.000 1.099 15 Q HN 0.710 nan 8.270 nan 0.000 0.501 16 G N 2.064 110.850 108.800 -0.023 0.000 2.246 16 G HA2 -0.320 3.640 3.960 0.000 0.000 0.273 16 G HA3 -0.320 3.640 3.960 0.000 0.000 0.273 16 G C -0.216 174.661 174.900 -0.038 0.000 1.055 16 G CA 0.341 45.420 45.100 -0.036 0.000 0.851 16 G HN 0.238 nan 8.290 nan 0.000 0.500 17 R N -1.279 119.193 120.500 -0.047 0.000 2.686 17 R HA 0.644 4.984 4.340 0.000 0.000 0.286 17 R C 0.011 176.289 176.300 -0.036 0.000 0.969 17 R CA -0.990 55.115 56.100 0.008 0.000 0.898 17 R CB 0.852 31.173 30.300 0.034 0.000 1.183 17 R HN 0.030 nan 8.270 nan 0.000 0.456 18 F N 3.028 122.982 119.950 0.006 0.000 2.553 18 F HA 0.090 4.617 4.527 -0.000 0.000 0.356 18 F C 0.700 176.506 175.800 0.009 0.000 1.142 18 F CA 0.132 58.137 58.000 0.008 0.000 1.322 18 F CB 0.478 39.483 39.000 0.008 0.000 1.126 18 F HN 0.255 nan 8.300 nan 0.000 0.599 19 L N 3.784 125.116 121.223 0.181 0.000 2.540 19 L HA -0.016 4.324 4.340 0.000 0.000 0.276 19 L C 0.162 177.108 176.870 0.128 0.000 1.212 19 L CA -0.005 54.907 54.840 0.119 0.000 0.893 19 L CB -0.064 42.054 42.059 0.098 0.000 1.138 19 L HN 0.742 nan 8.230 nan 0.000 0.491 20 N N 1.047 119.799 118.700 0.086 0.000 3.100 20 N HA 0.145 4.885 4.740 0.000 0.000 0.344 20 N C 0.337 175.877 175.510 0.050 0.000 1.413 20 N CA -0.830 52.259 53.050 0.065 0.000 0.752 20 N CB 0.109 38.629 38.487 0.056 0.000 1.519 20 N HN 0.395 nan 8.380 nan 0.000 0.620 21 N N -1.150 117.572 118.700 0.038 0.000 2.223 21 N HA -0.144 4.596 4.740 0.000 0.000 0.185 21 N C 0.512 176.040 175.510 0.031 0.000 1.016 21 N CA 1.637 54.707 53.050 0.033 0.000 0.863 21 N CB -0.148 38.354 38.487 0.024 0.000 0.983 21 N HN 0.621 nan 8.380 nan 0.000 0.429 22 T N 0.920 115.491 114.554 0.028 0.000 2.635 22 T HA -0.160 4.190 4.350 0.000 0.000 0.267 22 T C 1.507 176.221 174.700 0.024 0.000 1.040 22 T CA 1.490 63.604 62.100 0.024 0.000 1.156 22 T CB -0.341 68.540 68.868 0.022 0.000 0.863 22 T HN 0.315 nan 8.240 nan 0.000 0.430 23 E N 0.735 120.952 120.200 0.029 0.000 2.152 23 E HA 0.120 4.470 4.350 0.000 0.000 0.192 23 E C 2.184 178.803 176.600 0.032 0.000 0.983 23 E CA 0.376 56.791 56.400 0.025 0.000 0.818 23 E CB -0.363 29.355 29.700 0.030 0.000 0.758 23 E HN 0.406 nan 8.360 nan 0.000 0.467 24 L N 0.404 121.655 121.223 0.047 0.000 2.156 24 L HA -0.162 4.179 4.340 0.000 0.000 0.208 24 L C 2.252 179.160 176.870 0.063 0.000 1.095 24 L CA 1.097 55.976 54.840 0.064 0.000 0.770 24 L CB -0.421 41.678 42.059 0.067 0.000 0.914 24 L HN 0.194 nan 8.230 nan 0.000 0.439 25 Q N 0.106 119.933 119.800 0.044 0.000 2.050 25 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 25 Q C 2.498 178.514 176.000 0.026 0.000 0.980 25 Q CA 1.661 57.486 55.803 0.038 0.000 0.840 25 Q CB -0.271 28.483 28.738 0.027 0.000 0.898 25 Q HN 0.541 nan 8.270 nan 0.000 0.424 26 A N 1.402 124.229 122.820 0.011 0.000 1.873 26 A HA -0.239 4.081 4.320 0.000 0.000 0.218 26 A C 2.357 179.916 177.584 -0.042 0.000 1.193 26 A CA 1.961 53.990 52.037 -0.013 0.000 0.629 26 A CB -1.136 17.854 19.000 -0.016 0.000 0.826 26 A HN 0.430 nan 8.150 nan 0.000 0.447 27 A N -0.005 122.790 122.820 -0.041 0.000 1.940 27 A HA -0.274 4.046 4.320 0.000 0.000 0.219 27 A C 1.946 179.467 177.584 -0.104 0.000 1.176 27 A CA 2.350 54.309 52.037 -0.130 0.000 0.631 27 A CB -0.925 18.070 19.000 -0.007 0.000 0.814 27 A HN 0.688 nan 8.150 nan 0.000 0.446 28 N N -0.128 118.634 118.700 0.102 0.000 2.149 28 N HA -0.090 4.650 4.740 0.000 0.000 0.188 28 N C 1.719 177.285 175.510 0.093 0.000 1.019 28 N CA 1.978 55.140 53.050 0.186 0.000 0.857 28 N CB -0.565 38.002 38.487 0.133 0.000 0.997 28 N HN 0.329 nan 8.380 nan 0.000 0.426 29 G N 0.586 109.396 108.800 0.016 0.000 2.442 29 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 29 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 29 G C 1.629 176.507 174.900 -0.036 0.000 1.141 29 G CA 0.479 45.577 45.100 -0.003 0.000 0.763 29 G HN 0.236 nan 8.290 nan 0.000 0.554 30 R N -0.172 120.246 120.500 -0.136 0.000 2.073 30 R HA -0.068 4.272 4.340 0.000 0.000 0.234 30 R C 2.304 178.511 176.300 -0.155 0.000 1.134 30 R CA 1.330 57.296 56.100 -0.223 0.000 0.952 30 R CB -0.657 29.367 30.300 -0.460 0.000 0.850 30 R HN 0.363 nan 8.270 nan 0.000 0.433 31 F N 0.980 120.939 119.950 0.016 0.000 2.186 31 F HA -0.073 4.454 4.527 0.000 0.000 0.299 31 F C 2.668 178.476 175.800 0.013 0.000 1.090 31 F CA 1.148 59.156 58.000 0.013 0.000 1.307 31 F CB -0.770 38.237 39.000 0.011 0.000 1.019 31 F HN 0.139 nan 8.300 nan 0.000 0.489 32 Q N -0.044 119.872 119.800 0.192 0.000 2.167 32 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 32 Q C 2.165 178.212 176.000 0.078 0.000 0.970 32 Q CA 1.170 57.040 55.803 0.112 0.000 0.855 32 Q CB -0.004 28.784 28.738 0.083 0.000 0.911 32 Q HN 0.066 nan 8.270 nan 0.000 0.438 33 R N -0.571 119.968 120.500 0.064 0.000 2.240 33 R HA 0.153 4.493 4.340 0.000 0.000 0.203 33 R C 1.667 178.002 176.300 0.059 0.000 1.011 33 R CA 0.972 57.101 56.100 0.049 0.000 1.007 33 R CB -0.367 29.951 30.300 0.030 0.000 0.911 33 R HN 0.297 nan 8.270 nan 0.000 0.468 34 A N -0.596 122.270 122.820 0.078 0.000 1.948 34 A HA -0.187 4.134 4.320 0.000 0.000 0.220 34 A C 2.019 179.642 177.584 0.065 0.000 1.177 34 A CA 2.186 54.272 52.037 0.082 0.000 0.636 34 A CB -0.971 18.105 19.000 0.128 0.000 0.815 34 A HN 0.415 nan 8.150 nan 0.000 0.449 35 T N 0.227 114.817 114.554 0.060 0.000 2.674 35 T HA -0.029 4.321 4.350 0.000 0.000 0.265 35 T C 2.270 176.994 174.700 0.040 0.000 1.039 35 T CA 1.741 63.868 62.100 0.045 0.000 1.150 35 T CB -0.535 68.356 68.868 0.039 0.000 0.864 35 T HN 0.629 nan 8.240 nan 0.000 0.427 36 A N 1.446 124.291 122.820 0.042 0.000 1.908 36 A HA -0.118 4.202 4.320 0.000 0.000 0.218 36 A C 2.616 180.229 177.584 0.048 0.000 1.181 36 A CA 2.083 54.144 52.037 0.040 0.000 0.627 36 A CB -0.924 18.099 19.000 0.039 0.000 0.818 36 A HN 0.452 nan 8.150 nan 0.000 0.445 37 S N -0.409 115.326 115.700 0.058 0.000 2.368 37 S HA -0.134 4.337 4.470 0.000 0.000 0.225 37 S C 1.980 176.607 174.600 0.045 0.000 1.030 37 S CA 1.777 60.017 58.200 0.067 0.000 0.999 37 S CB -0.374 62.870 63.200 0.074 0.000 0.844 37 S HN 0.581 nan 8.310 nan 0.000 0.459 38 M N 0.808 120.431 119.600 0.038 0.000 2.254 38 M HA -0.036 4.444 4.480 0.000 0.000 0.265 38 M C 2.324 178.637 176.300 0.023 0.000 1.066 38 M CA 0.990 56.306 55.300 0.027 0.000 1.123 38 M CB -0.297 32.320 32.600 0.028 0.000 1.388 38 M HN 0.353 nan 8.290 nan 0.000 0.425 39 E N 0.892 121.107 120.200 0.026 0.000 2.077 39 E HA -0.178 4.172 4.350 0.000 0.000 0.193 39 E C 1.964 178.578 176.600 0.023 0.000 0.989 39 E CA 1.332 57.745 56.400 0.022 0.000 0.800 39 E CB 0.076 29.789 29.700 0.023 0.000 0.746 39 E HN 0.454 nan 8.360 nan 0.000 0.452 40 A N 1.293 124.132 122.820 0.032 0.000 1.877 40 A HA -0.121 4.199 4.320 0.000 0.000 0.216 40 A C 2.441 180.039 177.584 0.024 0.000 1.186 40 A CA 1.905 53.964 52.037 0.036 0.000 0.620 40 A CB -0.946 18.089 19.000 0.060 0.000 0.822 40 A HN 0.422 nan 8.150 nan 0.000 0.443 41 A N -0.391 122.439 122.820 0.016 0.000 1.908 41 A HA -0.200 4.120 4.320 0.000 0.000 0.218 41 A C 2.259 179.840 177.584 -0.005 0.000 1.181 41 A CA 1.634 53.669 52.037 -0.003 0.000 0.627 41 A CB -0.518 18.477 19.000 -0.008 0.000 0.818 41 A HN 0.538 nan 8.150 nan 0.000 0.445 42 R N -0.808 119.694 120.500 0.002 0.000 2.096 42 R HA -0.111 4.229 4.340 0.000 0.000 0.235 42 R C 2.440 178.740 176.300 0.000 0.000 1.127 42 R CA 1.248 57.348 56.100 0.001 0.000 0.968 42 R CB -0.399 29.904 30.300 0.005 0.000 0.861 42 R HN 0.543 nan 8.270 nan 0.000 0.440 43 A N 0.592 123.414 122.820 0.005 0.000 1.929 43 A HA -0.088 4.233 4.320 0.000 0.000 0.216 43 A C 1.968 179.554 177.584 0.003 0.000 1.176 43 A CA 0.914 52.954 52.037 0.005 0.000 0.628 43 A CB -0.177 18.829 19.000 0.010 0.000 0.816 43 A HN 0.085 nan 8.150 nan 0.000 0.444 44 L N -0.259 120.966 121.223 0.003 0.000 2.109 44 L HA -0.076 4.264 4.340 0.000 0.000 0.207 44 L C 2.652 179.514 176.870 -0.014 0.000 1.086 44 L CA 2.216 57.056 54.840 -0.001 0.000 0.760 44 L CB -1.068 40.992 42.059 0.002 0.000 0.910 44 L HN 0.336 nan 8.230 nan 0.000 0.437 45 T N -1.277 113.263 114.554 -0.022 0.000 2.737 45 T HA -0.157 4.193 4.350 0.000 0.000 0.265 45 T C 2.040 176.729 174.700 -0.019 0.000 1.038 45 T CA 1.574 63.655 62.100 -0.030 0.000 1.144 45 T CB -0.312 68.538 68.868 -0.030 0.000 0.866 45 T HN 0.515 nan 8.240 nan 0.000 0.434 46 S N 1.961 117.655 115.700 -0.011 0.000 2.428 46 S HA -0.007 4.463 4.470 0.000 0.000 0.230 46 S C 1.462 176.060 174.600 -0.004 0.000 1.014 46 S CA 0.511 58.707 58.200 -0.007 0.000 0.957 46 S CB -0.261 62.937 63.200 -0.004 0.000 0.784 46 S HN 0.391 nan 8.310 nan 0.000 0.499 47 N N 1.317 120.016 118.700 -0.002 0.000 2.279 47 N HA 0.396 5.136 4.740 0.000 0.000 0.226 47 N C 1.293 176.805 175.510 0.003 0.000 1.126 47 N CA 0.636 53.687 53.050 0.002 0.000 0.846 47 N CB 0.537 39.028 38.487 0.005 0.000 1.050 47 N HN 0.537 nan 8.380 nan 0.000 0.502 48 A N 1.279 124.097 122.820 -0.004 0.000 1.877 48 A HA -0.168 4.152 4.320 0.000 0.000 0.216 48 A C 1.769 179.352 177.584 -0.001 0.000 1.186 48 A CA 1.401 53.435 52.037 -0.005 0.000 0.620 48 A CB -0.154 18.834 19.000 -0.020 0.000 0.822 48 A HN 0.055 nan 8.150 nan 0.000 0.443 49 D N 0.022 120.420 120.400 -0.004 0.000 2.104 49 D HA -0.146 4.494 4.640 0.000 0.000 0.194 49 D C 2.505 178.805 176.300 0.000 0.000 0.994 49 D CA 2.061 56.059 54.000 -0.004 0.000 0.830 49 D CB -0.446 40.350 40.800 -0.005 0.000 0.959 49 D HN 0.581 nan 8.370 nan 0.000 0.452 50 S N -0.101 115.603 115.700 0.006 0.000 2.406 50 S HA -0.032 4.438 4.470 0.000 0.000 0.228 50 S C 2.237 176.854 174.600 0.029 0.000 1.020 50 S CA 0.307 58.515 58.200 0.014 0.000 0.965 50 S CB -0.513 62.696 63.200 0.015 0.000 0.798 50 S HN 0.204 nan 8.310 nan 0.000 0.488 51 L N 1.017 122.259 121.223 0.032 0.000 2.017 51 L HA -0.048 4.292 4.340 0.000 0.000 0.208 51 L C 2.761 179.658 176.870 0.046 0.000 1.073 51 L CA 1.113 55.985 54.840 0.054 0.000 0.745 51 L CB -0.672 41.413 42.059 0.044 0.000 0.894 51 L HN 0.243 nan 8.230 nan 0.000 0.432 52 V N -0.036 119.889 119.914 0.018 0.000 2.261 52 V HA -0.308 3.812 4.120 0.000 0.000 0.246 52 V C 2.467 178.539 176.094 -0.037 0.000 1.047 52 V CA 1.839 64.136 62.300 -0.004 0.000 1.015 52 V CB -0.569 31.251 31.823 -0.005 0.000 0.642 52 V HN 0.411 nan 8.190 nan 0.000 0.446 53 K N 0.360 120.743 120.400 -0.029 0.000 2.020 53 K HA -0.191 4.129 4.320 0.000 0.000 0.212 53 K C 2.235 178.783 176.600 -0.087 0.000 1.050 53 K CA 1.813 58.072 56.287 -0.046 0.000 0.929 53 K CB -0.822 31.664 32.500 -0.024 0.000 0.714 53 K HN 0.561 nan 8.250 nan 0.000 0.443 54 G N 0.739 109.501 108.800 -0.063 0.000 2.408 54 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 54 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 54 G C 1.609 176.249 174.900 -0.434 0.000 1.150 54 G CA 0.876 45.896 45.100 -0.133 0.000 0.776 54 G HN 0.368 nan 8.290 nan 0.000 0.542 55 A N 0.246 122.917 122.820 -0.249 0.000 1.873 55 A HA 0.087 4.407 4.320 0.000 0.000 0.215 55 A C 2.600 179.982 177.584 -0.337 0.000 1.186 55 A CA 1.761 53.638 52.037 -0.267 0.000 0.616 55 A CB -0.689 18.277 19.000 -0.057 0.000 0.823 55 A HN 0.232 nan 8.150 nan 0.000 0.442 56 V N -0.107 119.622 119.914 -0.308 0.000 2.287 56 V HA -0.287 3.833 4.120 0.000 0.000 0.248 56 V C 2.760 178.469 176.094 -0.641 0.000 1.053 56 V CA 2.407 64.431 62.300 -0.461 0.000 1.027 56 V CB -0.742 30.893 31.823 -0.313 0.000 0.646 56 V HN 0.692 nan 8.190 nan 0.000 0.447 57 Q N 0.220 119.798 119.800 -0.371 0.000 2.167 57 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 57 Q C 2.028 177.865 176.000 -0.271 0.000 0.970 57 Q CA 1.903 57.567 55.803 -0.231 0.000 0.855 57 Q CB -0.309 28.358 28.738 -0.119 0.000 0.911 57 Q HN 0.673 nan 8.270 nan 0.000 0.438 58 E N -1.039 118.923 120.200 -0.397 0.000 2.150 58 E HA -0.086 4.264 4.350 0.000 0.000 0.193 58 E C 1.691 178.132 176.600 -0.265 0.000 0.985 58 E CA 1.057 57.252 56.400 -0.343 0.000 0.814 58 E CB -0.229 29.168 29.700 -0.506 0.000 0.752 58 E HN 0.234 nan 8.360 nan 0.000 0.466 59 V N 0.424 120.141 119.914 -0.328 0.000 2.287 59 V HA -0.272 3.848 4.120 0.000 0.000 0.248 59 V C 1.963 177.968 176.094 -0.148 0.000 1.053 59 V CA 2.035 64.199 62.300 -0.226 0.000 1.027 59 V CB -0.773 30.801 31.823 -0.415 0.000 0.646 59 V HN 0.320 nan 8.190 nan 0.000 0.447 60 Y N 0.710 120.915 120.300 -0.158 0.000 2.293 60 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 60 Y C 2.479 178.284 175.900 -0.157 0.000 1.137 60 Y CA 0.589 58.587 58.100 -0.170 0.000 1.202 60 Y CB -1.082 37.281 38.460 -0.162 0.000 0.990 60 Y HN 0.325 nan 8.280 nan 0.000 0.537 61 N N 0.374 119.056 118.700 -0.030 0.000 2.142 61 N HA -0.141 4.599 4.740 0.000 0.000 0.186 61 N C 1.855 177.278 175.510 -0.146 0.000 1.023 61 N CA 1.255 54.261 53.050 -0.073 0.000 0.852 61 N CB -0.224 38.215 38.487 -0.081 0.000 0.998 61 N HN 0.212 nan 8.380 nan 0.000 0.424 62 K N 0.055 120.293 120.400 -0.270 0.000 2.103 62 K HA 0.068 4.389 4.320 0.000 0.000 0.204 62 K C -0.343 175.848 176.600 -0.681 0.000 1.052 62 K CA 0.846 56.810 56.287 -0.540 0.000 0.945 62 K CB 0.042 32.065 32.500 -0.795 0.000 0.722 62 K HN 0.032 nan 8.250 nan 0.000 0.443 63 F N 0.395 120.277 119.950 -0.114 0.000 2.449 63 F HA 0.355 4.882 4.527 0.000 0.000 0.329 63 F C -2.068 173.443 175.800 -0.482 0.000 1.245 63 F CA -2.557 55.254 58.000 -0.316 0.000 1.193 63 F CB 1.510 40.270 39.000 -0.401 0.000 1.425 63 F HN -0.037 nan 8.300 nan 0.000 0.544 64 P HA -0.200 nan 4.420 nan 0.000 0.218 64 P C 1.593 178.842 177.300 -0.084 0.000 1.149 64 P CA 1.369 64.428 63.100 -0.068 0.000 0.817 64 P CB -0.235 31.473 31.700 0.013 0.000 0.785 65 Y N -1.158 119.193 120.300 0.085 0.000 2.384 65 Y HA -0.107 4.443 4.550 0.000 0.000 0.289 65 Y C 1.921 177.839 175.900 0.031 0.000 1.152 65 Y CA 0.554 58.687 58.100 0.055 0.000 1.258 65 Y CB -1.996 36.508 38.460 0.074 0.000 0.979 65 Y HN -0.150 nan 8.280 nan 0.000 0.549 66 L N 0.791 121.801 121.223 -0.357 0.000 2.131 66 L HA -0.156 4.184 4.340 0.000 0.000 0.210 66 L C 2.370 179.153 176.870 -0.145 0.000 1.092 66 L CA 1.934 56.641 54.840 -0.222 0.000 0.759 66 L CB -0.787 41.064 42.059 -0.347 0.000 0.903 66 L HN 0.530 nan 8.230 nan 0.000 0.435 67 T N -4.027 110.418 114.554 -0.181 0.000 3.169 67 T HA 0.055 4.405 4.350 0.000 0.000 0.250 67 T C 0.875 175.605 174.700 0.051 0.000 1.111 67 T CA -0.237 61.759 62.100 -0.174 0.000 1.010 67 T CB 0.020 68.685 68.868 -0.338 0.000 0.984 67 T HN 0.059 nan 8.240 nan 0.000 0.537 68 Q N 2.228 122.035 119.800 0.012 0.000 2.306 68 Q HA 0.339 4.679 4.340 0.000 0.000 0.241 68 Q C -2.587 173.233 176.000 -0.300 0.000 0.948 68 Q CA -2.599 53.169 55.803 -0.060 0.000 0.886 68 Q CB 0.706 29.428 28.738 -0.027 0.000 1.227 68 Q HN 0.191 nan 8.270 nan 0.000 0.457 69 P HA -0.060 nan 4.420 nan 0.000 0.263 69 P C 0.595 177.617 177.300 -0.463 0.000 1.175 69 P CA 1.303 63.751 63.100 -1.088 0.000 0.761 69 P CB 0.279 31.565 31.700 -0.690 0.000 0.794 70 G N 0.944 109.542 108.800 -0.337 0.000 2.199 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 70 G C 0.172 175.065 174.900 -0.012 0.000 0.982 70 G CA -0.243 44.796 45.100 -0.102 0.000 0.632 70 G HN 0.535 nan 8.290 nan 0.000 0.529 71 Q N -0.673 119.126 119.800 -0.002 0.000 2.180 71 Q HA 0.639 4.979 4.340 0.000 0.000 0.241 71 Q C 1.554 177.604 176.000 0.084 0.000 0.970 71 Q CA -0.755 55.091 55.803 0.071 0.000 0.919 71 Q CB 0.773 29.562 28.738 0.084 0.000 1.222 71 Q HN 0.345 nan 8.270 nan 0.000 0.482 72 M N 0.139 119.779 119.600 0.066 0.000 2.618 72 M HA 0.073 4.553 4.480 0.000 0.000 0.240 72 M C 1.052 177.291 176.300 -0.103 0.000 1.123 72 M CA 0.540 55.855 55.300 0.026 0.000 1.060 72 M CB 0.224 32.898 32.600 0.124 0.000 1.535 72 M HN 0.694 nan 8.290 nan 0.000 0.507 73 G N -1.074 107.647 108.800 -0.132 0.000 3.502 73 G HA2 0.022 3.982 3.960 0.000 0.000 0.267 73 G HA3 0.022 3.982 3.960 0.000 0.000 0.267 73 G C -0.571 174.201 174.900 -0.213 0.000 1.090 73 G CA -0.207 44.788 45.100 -0.175 0.000 0.795 73 G HN 0.301 nan 8.290 nan 0.000 0.535 74 Y N 1.559 121.748 120.300 -0.184 0.000 2.328 74 Y HA 0.501 5.052 4.550 0.000 0.000 0.337 74 Y C 0.573 176.412 175.900 -0.101 0.000 1.008 74 Y CA 0.159 58.166 58.100 -0.154 0.000 1.129 74 Y CB 1.219 39.620 38.460 -0.098 0.000 1.185 74 Y HN 0.484 nan 8.280 nan 0.000 0.476 75 G N 4.742 113.119 108.800 -0.704 0.000 2.663 75 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 75 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 75 G C -0.143 174.608 174.900 -0.248 0.000 1.246 75 G CA -0.331 44.481 45.100 -0.480 0.000 0.795 75 G HN 0.579 nan 8.290 nan 0.000 0.627 76 D N -0.105 120.185 120.400 -0.183 0.000 2.149 76 D HA -0.050 4.590 4.640 0.000 0.000 0.198 76 D C 2.638 178.899 176.300 -0.065 0.000 0.990 76 D CA 2.205 56.139 54.000 -0.111 0.000 0.839 76 D CB -0.105 40.644 40.800 -0.085 0.000 0.948 76 D HN 0.490 nan 8.370 nan 0.000 0.460 77 T N 0.599 115.124 114.554 -0.048 0.000 2.770 77 T HA -0.070 4.280 4.350 0.000 0.000 0.263 77 T C 1.650 176.348 174.700 -0.003 0.000 1.039 77 T CA 0.711 62.803 62.100 -0.014 0.000 1.142 77 T CB -0.147 68.723 68.868 0.004 0.000 0.868 77 T HN 0.070 nan 8.240 nan 0.000 0.435 78 N N 1.630 120.326 118.700 -0.006 0.000 2.069 78 N HA -0.091 4.649 4.740 0.000 0.000 0.191 78 N C 2.058 177.573 175.510 0.008 0.000 1.031 78 N CA 1.223 54.279 53.050 0.009 0.000 0.852 78 N CB -0.318 38.170 38.487 0.002 0.000 1.018 78 N HN 0.542 nan 8.380 nan 0.000 0.423 79 Q N 0.074 119.869 119.800 -0.009 0.000 2.167 79 Q HA 0.071 4.412 4.340 0.000 0.000 0.202 79 Q C 2.000 178.011 176.000 0.019 0.000 0.970 79 Q CA 1.164 56.991 55.803 0.040 0.000 0.855 79 Q CB -0.071 28.671 28.738 0.006 0.000 0.911 79 Q HN 0.378 nan 8.270 nan 0.000 0.438 80 A N 1.650 124.468 122.820 -0.004 0.000 1.930 80 A HA -0.168 4.152 4.320 0.000 0.000 0.217 80 A C 1.926 179.506 177.584 -0.007 0.000 1.175 80 A CA 1.218 53.249 52.037 -0.009 0.000 0.627 80 A CB -0.189 18.803 19.000 -0.013 0.000 0.815 80 A HN 0.145 nan 8.150 nan 0.000 0.443 81 K N -1.025 119.379 120.400 0.006 0.000 2.148 81 K HA -0.121 4.199 4.320 0.000 0.000 0.204 81 K C 2.083 178.703 176.600 0.035 0.000 1.050 81 K CA 1.081 57.379 56.287 0.018 0.000 0.942 81 K CB -0.484 32.040 32.500 0.040 0.000 0.724 81 K HN 0.564 nan 8.250 nan 0.000 0.446 82 C N 0.817 120.133 119.300 0.026 0.000 2.413 82 C HA -0.126 4.335 4.460 0.000 0.000 0.277 82 C C 2.871 177.854 174.990 -0.011 0.000 1.228 82 C CA 1.366 60.385 59.018 0.001 0.000 1.731 82 C CB -0.808 26.887 27.740 -0.074 0.000 2.042 82 C HN 0.561 nan 8.230 nan 0.000 0.468 83 A N 0.261 123.063 122.820 -0.030 0.000 1.902 83 A HA -0.204 4.116 4.320 0.000 0.000 0.217 83 A C 2.367 179.922 177.584 -0.047 0.000 1.181 83 A CA 1.836 53.851 52.037 -0.037 0.000 0.623 83 A CB -0.813 18.168 19.000 -0.033 0.000 0.818 83 A HN 0.738 nan 8.150 nan 0.000 0.443 84 R N -0.256 120.198 120.500 -0.077 0.000 2.080 84 R HA -0.203 4.137 4.340 0.000 0.000 0.236 84 R C 1.497 177.582 176.300 -0.359 0.000 1.137 84 R CA 2.140 58.120 56.100 -0.200 0.000 0.943 84 R CB -0.510 29.683 30.300 -0.179 0.000 0.846 84 R HN 0.446 nan 8.270 nan 0.000 0.431 85 D N 0.486 120.804 120.400 -0.138 0.000 2.104 85 D HA -0.157 4.483 4.640 0.000 0.000 0.194 85 D C 1.970 178.453 176.300 0.306 0.000 0.994 85 D CA 1.442 55.499 54.000 0.095 0.000 0.830 85 D CB -0.240 40.808 40.800 0.413 0.000 0.959 85 D HN 0.340 nan 8.370 nan 0.000 0.452 86 I N 0.320 121.032 120.570 0.237 0.000 2.286 86 I HA -0.242 3.928 4.170 0.000 0.000 0.248 86 I C 2.439 178.670 176.117 0.190 0.000 1.115 86 I CA 0.804 62.242 61.300 0.229 0.000 1.392 86 I CB -0.193 37.856 38.000 0.081 0.000 1.065 86 I HN -0.049 nan 8.210 nan 0.000 0.418 87 S N -0.069 115.679 115.700 0.080 0.000 2.382 87 S HA -0.226 4.244 4.470 0.000 0.000 0.228 87 S C 2.126 176.799 174.600 0.122 0.000 1.027 87 S CA 1.324 59.554 58.200 0.050 0.000 0.991 87 S CB -0.320 62.868 63.200 -0.020 0.000 0.823 87 S HN 0.421 nan 8.310 nan 0.000 0.469 88 H N -0.069 119.087 119.070 0.144 0.000 2.290 88 H HA -0.059 4.497 4.556 0.000 0.000 0.298 88 H C 1.929 177.384 175.328 0.212 0.000 1.087 88 H CA 1.935 58.086 56.048 0.172 0.000 1.291 88 H CB -1.135 28.734 29.762 0.178 0.000 1.369 88 H HN 0.540 nan 8.280 nan 0.000 0.492 89 Y N 0.032 120.511 120.300 0.299 0.000 2.081 89 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 89 Y C 2.713 178.694 175.900 0.134 0.000 1.163 89 Y CA 1.187 59.418 58.100 0.219 0.000 1.135 89 Y CB -0.526 38.042 38.460 0.179 0.000 0.970 89 Y HN 0.081 nan 8.280 nan 0.000 0.498 90 L N 0.198 121.557 121.223 0.228 0.000 2.046 90 L HA -0.177 4.163 4.340 0.000 0.000 0.208 90 L C 2.491 179.310 176.870 -0.085 0.000 1.077 90 L CA 1.648 56.536 54.840 0.080 0.000 0.747 90 L CB -0.622 41.469 42.059 0.054 0.000 0.896 90 L HN 0.075 nan 8.230 nan 0.000 0.432 91 R N -1.602 118.780 120.500 -0.197 0.000 2.073 91 R HA -0.197 4.144 4.340 0.000 0.000 0.234 91 R C 2.205 177.890 176.300 -1.025 0.000 1.134 91 R CA 1.976 57.700 56.100 -0.627 0.000 0.952 91 R CB -0.388 29.509 30.300 -0.673 0.000 0.850 91 R HN 0.323 nan 8.270 nan 0.000 0.433 92 F N 0.219 119.892 119.950 -0.462 0.000 2.407 92 F HA -0.030 4.497 4.527 0.000 0.000 0.299 92 F C 1.940 177.632 175.800 -0.180 0.000 1.097 92 F CA 0.741 58.554 58.000 -0.312 0.000 1.422 92 F CB -0.071 38.832 39.000 -0.161 0.000 1.067 92 F HN 0.031 nan 8.300 nan 0.000 0.539 93 I N -0.277 120.288 120.570 -0.008 0.000 2.252 93 I HA -0.275 3.895 4.170 0.000 0.000 0.245 93 I C 2.643 178.668 176.117 -0.154 0.000 1.102 93 I CA 1.800 63.084 61.300 -0.026 0.000 1.385 93 I CB -0.751 37.303 38.000 0.090 0.000 1.064 93 I HN 0.204 nan 8.210 nan 0.000 0.414 94 T N -1.426 113.020 114.554 -0.180 0.000 2.821 94 T HA -0.201 4.150 4.350 0.000 0.000 0.267 94 T C 1.906 176.550 174.700 -0.093 0.000 1.046 94 T CA 1.123 63.131 62.100 -0.153 0.000 1.139 94 T CB -0.573 68.193 68.868 -0.169 0.000 0.871 94 T HN 0.162 nan 8.240 nan 0.000 0.454 95 Y N 2.209 122.382 120.300 -0.211 0.000 2.200 95 Y HA 0.083 4.633 4.550 0.000 0.000 0.290 95 Y C 3.225 178.996 175.900 -0.215 0.000 1.137 95 Y CA 0.225 58.198 58.100 -0.211 0.000 1.163 95 Y CB -1.099 37.210 38.460 -0.252 0.000 0.988 95 Y HN 0.267 nan 8.280 nan 0.000 0.518 96 S N 0.207 115.826 115.700 -0.135 0.000 2.368 96 S HA -0.153 4.317 4.470 0.000 0.000 0.225 96 S C 2.243 176.492 174.600 -0.586 0.000 1.030 96 S CA 1.068 59.020 58.200 -0.413 0.000 0.999 96 S CB -0.693 62.084 63.200 -0.706 0.000 0.844 96 S HN 0.310 nan 8.310 nan 0.000 0.459 97 L N 1.075 121.951 121.223 -0.579 0.000 1.971 97 L HA -0.151 4.189 4.340 0.000 0.000 0.215 97 L C 2.368 179.180 176.870 -0.096 0.000 1.072 97 L CA 1.219 55.902 54.840 -0.263 0.000 0.758 97 L CB -0.762 41.234 42.059 -0.105 0.000 0.889 97 L HN 0.194 nan 8.230 nan 0.000 0.433 98 V N -0.291 119.582 119.914 -0.068 0.000 2.490 98 V HA -0.247 3.873 4.120 0.000 0.000 0.250 98 V C 2.499 178.579 176.094 -0.023 0.000 1.061 98 V CA 1.674 63.962 62.300 -0.020 0.000 1.064 98 V CB -0.821 31.001 31.823 -0.001 0.000 0.670 98 V HN 0.505 nan 8.190 nan 0.000 0.461 99 A N -0.510 122.280 122.820 -0.051 0.000 2.119 99 A HA 0.353 4.673 4.320 0.000 0.000 0.216 99 A C 1.951 179.513 177.584 -0.038 0.000 1.152 99 A CA 1.028 53.039 52.037 -0.044 0.000 0.708 99 A CB -0.459 18.512 19.000 -0.049 0.000 0.805 99 A HN 1.275 nan 8.150 nan 0.000 0.460 100 G N -2.116 106.668 108.800 -0.028 0.000 2.212 100 G HA2 0.303 4.263 3.960 0.000 0.000 0.255 100 G HA3 0.303 4.263 3.960 0.000 0.000 0.255 100 G C 0.618 175.529 174.900 0.017 0.000 1.062 100 G CA 0.442 45.538 45.100 -0.006 0.000 0.815 100 G HN 2.024 nan 8.290 nan 0.000 0.497 101 G N -2.525 106.304 108.800 0.049 0.000 2.328 101 G HA2 0.647 4.607 3.960 0.000 0.000 0.295 101 G HA3 0.647 4.607 3.960 0.000 0.000 0.295 101 G C 0.534 175.472 174.900 0.063 0.000 1.413 101 G CA 0.775 45.919 45.100 0.072 0.000 0.817 101 G HN 1.370 nan 8.290 nan 0.000 0.546 102 T N -1.746 112.834 114.554 0.043 0.000 3.113 102 T HA 0.209 4.559 4.350 0.000 0.000 0.256 102 T C 2.415 177.132 174.700 0.027 0.000 1.131 102 T CA 1.673 63.748 62.100 -0.042 0.000 1.074 102 T CB 0.042 68.677 68.868 -0.388 0.000 0.944 102 T HN 1.415 nan 8.240 nan 0.000 0.516 103 G N 3.045 111.869 108.800 0.041 0.000 2.624 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.221 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.221 103 G C -0.571 174.415 174.900 0.142 0.000 1.169 103 G CA 1.077 46.223 45.100 0.077 0.000 0.771 103 G HN 0.473 nan 8.290 nan 0.000 0.598 104 P HA -0.029 nan 4.420 nan 0.000 0.216 104 P C 2.121 179.580 177.300 0.265 0.000 1.153 104 P CA 0.712 63.987 63.100 0.293 0.000 0.848 104 P CB -0.132 31.749 31.700 0.302 0.000 0.787 105 L N -0.656 120.679 121.223 0.187 0.000 2.056 105 L HA -0.175 4.165 4.340 0.000 0.000 0.207 105 L C 2.060 178.991 176.870 0.101 0.000 1.078 105 L CA 1.536 56.453 54.840 0.128 0.000 0.749 105 L CB -0.995 41.216 42.059 0.254 0.000 0.901 105 L HN -0.050 nan 8.230 nan 0.000 0.433 106 D N 0.070 120.569 120.400 0.165 0.000 2.104 106 D HA -0.193 4.447 4.640 0.000 0.000 0.194 106 D C 1.732 178.050 176.300 0.029 0.000 0.994 106 D CA 1.431 55.508 54.000 0.128 0.000 0.830 106 D CB -0.213 40.667 40.800 0.134 0.000 0.959 106 D HN 0.300 nan 8.370 nan 0.000 0.452 107 D N -1.297 119.127 120.400 0.040 0.000 2.213 107 D HA -0.045 4.595 4.640 0.000 0.000 0.205 107 D C 1.555 177.704 176.300 -0.252 0.000 0.961 107 D CA 0.675 54.629 54.000 -0.078 0.000 0.853 107 D CB -0.103 40.671 40.800 -0.043 0.000 0.967 107 D HN 0.371 nan 8.370 nan 0.000 0.496 108 Y N -0.817 119.292 120.300 -0.319 0.000 2.498 108 Y HA 0.337 4.887 4.550 0.000 0.000 0.259 108 Y C 1.951 177.489 175.900 -0.602 0.000 1.086 108 Y CA 0.053 57.817 58.100 -0.560 0.000 1.287 108 Y CB 0.880 38.660 38.460 -1.133 0.000 1.146 108 Y HN -0.121 nan 8.280 nan 0.000 0.523 109 I N -2.161 118.193 120.570 -0.359 0.000 3.570 109 I HA -0.059 4.111 4.170 0.000 0.000 0.270 109 I C 1.679 177.682 176.117 -0.190 0.000 1.162 109 I CA 0.280 61.371 61.300 -0.348 0.000 1.413 109 I CB -0.019 37.682 38.000 -0.498 0.000 1.437 109 I HN -0.153 nan 8.210 nan 0.000 0.457 110 V N 1.709 121.558 119.914 -0.109 0.000 2.379 110 V HA -0.016 4.104 4.120 0.000 0.000 0.245 110 V C 1.384 177.440 176.094 -0.063 0.000 1.044 110 V CA 1.038 63.303 62.300 -0.059 0.000 1.036 110 V CB -0.842 30.979 31.823 -0.003 0.000 0.664 110 V HN 0.366 nan 8.190 nan 0.000 0.453 111 A N 0.342 123.120 122.820 -0.071 0.000 2.444 111 A HA 0.476 4.796 4.320 0.000 0.000 0.273 111 A C 1.432 178.969 177.584 -0.078 0.000 1.136 111 A CA 0.672 52.668 52.037 -0.069 0.000 0.799 111 A CB -0.669 18.284 19.000 -0.078 0.000 1.081 111 A HN 1.335 nan 8.150 nan 0.000 0.509 112 G N 1.511 110.277 108.800 -0.056 0.000 2.175 112 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 112 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 112 G C 0.803 175.682 174.900 -0.035 0.000 0.982 112 G CA 0.557 45.631 45.100 -0.043 0.000 0.641 112 G HN 1.318 nan 8.290 nan 0.000 0.527 113 L N 0.802 121.996 121.223 -0.048 0.000 1.971 113 L HA 0.093 4.433 4.340 0.000 0.000 0.215 113 L C 2.787 179.641 176.870 -0.027 0.000 1.072 113 L CA 3.158 57.969 54.840 -0.048 0.000 0.758 113 L CB -0.639 41.388 42.059 -0.054 0.000 0.889 113 L HN 0.424 nan 8.230 nan 0.000 0.433 114 R N -0.772 119.713 120.500 -0.026 0.000 2.075 114 R HA -0.150 4.190 4.340 0.000 0.000 0.232 114 R C 2.281 178.576 176.300 -0.008 0.000 1.126 114 R CA 1.376 57.463 56.100 -0.021 0.000 0.963 114 R CB -0.414 29.871 30.300 -0.026 0.000 0.858 114 R HN 0.528 nan 8.270 nan 0.000 0.435 115 E N 0.494 120.691 120.200 -0.005 0.000 2.058 115 E HA -0.194 4.156 4.350 0.000 0.000 0.194 115 E C 1.873 178.494 176.600 0.036 0.000 0.997 115 E CA 1.498 57.900 56.400 0.003 0.000 0.801 115 E CB 0.154 29.853 29.700 -0.001 0.000 0.746 115 E HN 0.097 nan 8.360 nan 0.000 0.450 116 V N 1.643 121.599 119.914 0.070 0.000 2.270 116 V HA -0.249 3.871 4.120 0.000 0.000 0.245 116 V C 1.977 178.213 176.094 0.236 0.000 1.043 116 V CA 1.937 64.346 62.300 0.183 0.000 1.014 116 V CB -0.604 31.299 31.823 0.134 0.000 0.645 116 V HN 0.300 nan 8.190 nan 0.000 0.447 117 N N -0.122 118.647 118.700 0.115 0.000 2.223 117 N HA -0.145 4.595 4.740 0.000 0.000 0.185 117 N C 1.914 177.464 175.510 0.068 0.000 1.016 117 N CA 1.162 54.270 53.050 0.096 0.000 0.863 117 N CB -0.423 38.069 38.487 0.008 0.000 0.983 117 N HN 0.412 nan 8.380 nan 0.000 0.429 118 R N 0.226 120.743 120.500 0.029 0.000 2.066 118 R HA -0.018 4.322 4.340 0.000 0.000 0.232 118 R C 1.545 177.830 176.300 -0.025 0.000 1.131 118 R CA 1.521 57.615 56.100 -0.009 0.000 0.955 118 R CB -0.189 30.098 30.300 -0.023 0.000 0.851 118 R HN 0.146 nan 8.270 nan 0.000 0.432 119 T N 0.126 114.649 114.554 -0.053 0.000 2.777 119 T HA -0.093 4.258 4.350 0.000 0.000 0.266 119 T C 1.012 175.521 174.700 -0.318 0.000 1.040 119 T CA 1.228 63.194 62.100 -0.222 0.000 1.141 119 T CB -0.141 68.518 68.868 -0.348 0.000 0.868 119 T HN 0.167 nan 8.240 nan 0.000 0.444 120 F N 1.364 121.338 119.950 0.040 0.000 2.732 120 F HA 0.341 4.868 4.527 0.000 0.000 0.303 120 F C 0.854 176.709 175.800 0.091 0.000 1.110 120 F CA -0.585 57.458 58.000 0.072 0.000 1.355 120 F CB -0.500 38.556 39.000 0.093 0.000 1.081 120 F HN 0.029 nan 8.300 nan 0.000 0.565 121 N N 1.522 120.313 118.700 0.151 0.000 2.738 121 N HA -0.200 4.540 4.740 0.000 0.000 0.249 121 N C -0.877 174.681 175.510 0.079 0.000 1.047 121 N CA 0.493 53.601 53.050 0.097 0.000 0.707 121 N CB -1.462 37.099 38.487 0.123 0.000 0.937 121 N HN 0.302 nan 8.380 nan 0.000 0.545 122 L N 0.691 121.930 121.223 0.027 0.000 2.272 122 L HA 0.289 4.629 4.340 0.000 0.000 0.289 122 L C 0.554 177.129 176.870 -0.490 0.000 1.032 122 L CA -0.472 54.293 54.840 -0.124 0.000 0.810 122 L CB 1.510 43.724 42.059 0.258 0.000 1.205 122 L HN -0.054 nan 8.230 nan 0.000 0.422 123 S N 4.746 119.611 115.700 -1.392 0.000 2.499 123 S HA 0.163 4.633 4.470 0.000 0.000 0.275 123 S C -1.426 172.795 174.600 -0.631 0.000 1.257 123 S CA -1.053 56.486 58.200 -1.101 0.000 1.050 123 S CB 1.082 63.342 63.200 -1.566 0.000 0.937 123 S HN 0.480 nan 8.310 nan 0.000 0.490 124 P HA -0.154 nan 4.420 nan 0.000 0.217 124 P C 1.690 178.988 177.300 -0.003 0.000 1.148 124 P CA 0.924 64.013 63.100 -0.019 0.000 0.828 124 P CB -0.000 31.675 31.700 -0.042 0.000 0.783 125 S N -1.058 114.559 115.700 -0.138 0.000 2.406 125 S HA -0.222 4.248 4.470 0.000 0.000 0.242 125 S C 1.708 176.372 174.600 0.106 0.000 1.079 125 S CA 1.960 60.120 58.200 -0.066 0.000 1.133 125 S CB -0.915 62.097 63.200 -0.314 0.000 1.005 125 S HN 0.120 nan 8.310 nan 0.000 0.443 126 W N 0.139 121.337 121.300 -0.170 0.000 2.379 126 W HA 0.043 4.703 4.660 0.000 0.000 0.307 126 W C 2.261 178.636 176.519 -0.240 0.000 1.200 126 W CA 0.418 57.620 57.345 -0.239 0.000 1.297 126 W CB -1.799 27.359 29.460 -0.504 0.000 1.140 126 W HN 0.476 nan 8.180 nan 0.000 0.507 127 Y N 0.051 120.430 120.300 0.132 0.000 2.263 127 Y HA -0.110 4.440 4.550 0.000 0.000 0.292 127 Y C 2.505 178.352 175.900 -0.089 0.000 1.130 127 Y CA 1.157 59.215 58.100 -0.069 0.000 1.179 127 Y CB -1.228 37.112 38.460 -0.201 0.000 0.998 127 Y HN -0.193 nan 8.280 nan 0.000 0.532 128 I N -0.077 120.568 120.570 0.125 0.000 2.163 128 I HA -0.303 3.867 4.170 0.000 0.000 0.243 128 I C 2.475 178.649 176.117 0.096 0.000 1.085 128 I CA 1.796 63.149 61.300 0.089 0.000 1.347 128 I CB -0.235 37.821 38.000 0.094 0.000 1.044 128 I HN 0.166 nan 8.210 nan 0.000 0.408 129 E N 1.271 121.558 120.200 0.145 0.000 2.077 129 E HA -0.195 4.155 4.350 0.000 0.000 0.193 129 E C 2.111 178.756 176.600 0.074 0.000 0.989 129 E CA 1.644 58.120 56.400 0.127 0.000 0.800 129 E CB -0.214 29.614 29.700 0.214 0.000 0.746 129 E HN 0.413 nan 8.360 nan 0.000 0.452 130 A N 0.375 123.215 122.820 0.034 0.000 1.908 130 A HA -0.162 4.158 4.320 0.000 0.000 0.218 130 A C 2.318 179.930 177.584 0.047 0.000 1.181 130 A CA 1.583 53.617 52.037 -0.006 0.000 0.627 130 A CB -0.750 18.208 19.000 -0.069 0.000 0.818 130 A HN 0.350 nan 8.150 nan 0.000 0.445 131 L N -1.052 120.191 121.223 0.032 0.000 2.109 131 L HA -0.142 4.198 4.340 0.000 0.000 0.207 131 L C 2.565 179.474 176.870 0.064 0.000 1.086 131 L CA 1.441 56.307 54.840 0.045 0.000 0.760 131 L CB -0.339 41.735 42.059 0.024 0.000 0.910 131 L HN 0.329 nan 8.230 nan 0.000 0.437 132 K N -1.113 119.326 120.400 0.066 0.000 2.057 132 K HA -0.223 4.098 4.320 0.000 0.000 0.207 132 K C 2.184 178.814 176.600 0.050 0.000 1.049 132 K CA 1.142 57.462 56.287 0.055 0.000 0.931 132 K CB -0.308 32.224 32.500 0.054 0.000 0.714 132 K HN 0.349 nan 8.250 nan 0.000 0.440 133 H N 1.172 120.237 119.070 -0.007 0.000 2.321 133 H HA -0.088 4.468 4.556 0.000 0.000 0.300 133 H C 2.051 177.375 175.328 -0.007 0.000 1.087 133 H CA 1.678 57.716 56.048 -0.017 0.000 1.319 133 H CB -0.027 29.715 29.762 -0.035 0.000 1.379 133 H HN 0.116 nan 8.280 nan 0.000 0.501 134 I N 0.830 121.459 120.570 0.098 0.000 2.208 134 I HA -0.288 3.882 4.170 0.000 0.000 0.245 134 I C 2.875 178.990 176.117 -0.005 0.000 1.097 134 I CA 1.337 62.669 61.300 0.053 0.000 1.363 134 I CB -0.269 37.780 38.000 0.082 0.000 1.051 134 I HN 0.212 nan 8.210 nan 0.000 0.413 135 K N 0.993 121.395 120.400 0.004 0.000 2.032 135 K HA -0.174 4.146 4.320 0.000 0.000 0.209 135 K C 2.155 178.731 176.600 -0.039 0.000 1.048 135 K CA 1.645 57.931 56.287 -0.000 0.000 0.927 135 K CB -0.430 32.081 32.500 0.017 0.000 0.712 135 K HN 0.403 nan 8.250 nan 0.000 0.441 136 G N 1.656 110.404 108.800 -0.086 0.000 2.476 136 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 136 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 136 G C 1.453 176.278 174.900 -0.125 0.000 1.164 136 G CA 0.736 45.764 45.100 -0.120 0.000 0.768 136 G HN 0.201 nan 8.290 nan 0.000 0.560 137 K N 0.149 120.451 120.400 -0.163 0.000 2.062 137 K HA 0.057 4.377 4.320 0.000 0.000 0.205 137 K C 2.638 179.207 176.600 -0.052 0.000 1.051 137 K CA 0.591 56.809 56.287 -0.115 0.000 0.941 137 K CB -0.808 31.624 32.500 -0.114 0.000 0.719 137 K HN 0.266 nan 8.250 nan 0.000 0.440 138 V N 1.129 121.024 119.914 -0.032 0.000 2.490 138 V HA -0.168 3.952 4.120 0.000 0.000 0.250 138 V C 2.361 178.450 176.094 -0.008 0.000 1.061 138 V CA 2.054 64.350 62.300 -0.007 0.000 1.064 138 V CB -0.967 30.863 31.823 0.012 0.000 0.670 138 V HN 0.420 nan 8.190 nan 0.000 0.461 139 G N -0.516 108.274 108.800 -0.017 0.000 2.479 139 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 139 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 139 G C 1.579 176.470 174.900 -0.014 0.000 1.115 139 G CA 1.212 46.303 45.100 -0.014 0.000 0.757 139 G HN 0.587 nan 8.290 nan 0.000 0.560 140 S N -0.482 115.206 115.700 -0.019 0.000 2.535 140 S HA 0.099 4.569 4.470 0.000 0.000 0.214 140 S C 1.942 176.537 174.600 -0.009 0.000 0.980 140 S CA 0.113 58.304 58.200 -0.015 0.000 0.907 140 S CB 0.350 63.538 63.200 -0.021 0.000 0.790 140 S HN 0.488 nan 8.310 nan 0.000 0.510 141 Q N 0.214 120.010 119.800 -0.006 0.000 2.297 141 Q HA 0.329 4.669 4.340 0.000 0.000 0.203 141 Q C -0.002 176.000 176.000 0.003 0.000 0.931 141 Q CA 0.576 56.379 55.803 -0.001 0.000 0.885 141 Q CB 0.378 29.116 28.738 0.000 0.000 0.991 141 Q HN 0.392 nan 8.270 nan 0.000 0.498 142 L N -0.219 121.007 121.223 0.005 0.000 2.333 142 L HA 0.517 4.857 4.340 0.000 0.000 0.263 142 L C -0.463 176.412 176.870 0.008 0.000 1.014 142 L CA -0.767 54.079 54.840 0.010 0.000 0.820 142 L CB 2.261 44.330 42.059 0.016 0.000 1.352 142 L HN -0.012 nan 8.230 nan 0.000 0.421 143 S N -0.537 115.169 115.700 0.010 0.000 2.720 143 S HA 0.918 5.388 4.470 0.000 0.000 0.287 143 S C -0.005 174.602 174.600 0.011 0.000 1.168 143 S CA -0.172 58.033 58.200 0.008 0.000 0.832 143 S CB 1.562 64.765 63.200 0.005 0.000 1.166 143 S HN 1.286 nan 8.310 nan 0.000 0.493 144 G N 1.134 109.940 108.800 0.009 0.000 2.582 144 G HA2 -0.264 3.696 3.960 0.000 0.000 0.288 144 G HA3 -0.264 3.696 3.960 0.000 0.000 0.288 144 G C 0.509 175.417 174.900 0.013 0.000 1.247 144 G CA 0.730 45.836 45.100 0.010 0.000 0.972 144 G HN 0.768 nan 8.290 nan 0.000 0.557 145 Q N 0.813 120.622 119.800 0.015 0.000 2.172 145 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 145 Q C 0.496 176.512 176.000 0.026 0.000 0.964 145 Q CA 2.248 58.062 55.803 0.018 0.000 0.855 145 Q CB -1.264 27.485 28.738 0.019 0.000 0.918 145 Q HN 0.485 nan 8.270 nan 0.000 0.444 146 P HA -0.165 nan 4.420 nan 0.000 0.216 146 P C 1.601 178.924 177.300 0.039 0.000 1.153 146 P CA 0.856 63.977 63.100 0.036 0.000 0.858 146 P CB -0.095 31.623 31.700 0.029 0.000 0.789 147 L N -0.786 120.454 121.223 0.028 0.000 2.017 147 L HA -0.140 4.200 4.340 0.000 0.000 0.208 147 L C 2.082 178.967 176.870 0.026 0.000 1.073 147 L CA 2.224 57.080 54.840 0.026 0.000 0.745 147 L CB -1.697 40.372 42.059 0.016 0.000 0.894 147 L HN -0.047 nan 8.230 nan 0.000 0.432 148 T N -0.543 114.021 114.554 0.018 0.000 2.759 148 T HA -0.152 4.198 4.350 0.000 0.000 0.269 148 T C 1.755 176.456 174.700 0.002 0.000 1.042 148 T CA 1.396 63.500 62.100 0.006 0.000 1.140 148 T CB -0.173 68.695 68.868 0.000 0.000 0.864 148 T HN 0.365 nan 8.240 nan 0.000 0.455 149 E N 1.103 121.321 120.200 0.029 0.000 2.031 149 E HA -0.081 4.269 4.350 0.000 0.000 0.193 149 E C 2.631 179.312 176.600 0.134 0.000 0.994 149 E CA 1.280 57.721 56.400 0.069 0.000 0.800 149 E CB -0.536 29.234 29.700 0.117 0.000 0.752 149 E HN 0.489 nan 8.360 nan 0.000 0.447 150 A N 2.009 124.904 122.820 0.126 0.000 1.883 150 A HA -0.228 4.092 4.320 0.000 0.000 0.217 150 A C 1.979 179.638 177.584 0.125 0.000 1.186 150 A CA 1.801 53.925 52.037 0.144 0.000 0.624 150 A CB -0.635 18.419 19.000 0.090 0.000 0.822 150 A HN 0.169 nan 8.150 nan 0.000 0.444 151 N N 0.369 119.109 118.700 0.067 0.000 2.149 151 N HA -0.127 4.614 4.740 0.000 0.000 0.188 151 N C 1.859 177.387 175.510 0.029 0.000 1.019 151 N CA 1.562 54.640 53.050 0.047 0.000 0.857 151 N CB -0.612 37.889 38.487 0.023 0.000 0.997 151 N HN 0.490 nan 8.380 nan 0.000 0.426 152 A N 0.193 122.987 122.820 -0.043 0.000 1.883 152 A HA -0.166 4.154 4.320 0.000 0.000 0.217 152 A C 1.877 179.369 177.584 -0.154 0.000 1.186 152 A CA 1.264 53.201 52.037 -0.166 0.000 0.624 152 A CB -0.930 17.846 19.000 -0.374 0.000 0.822 152 A HN 0.322 nan 8.150 nan 0.000 0.444 153 Y N -0.320 120.027 120.300 0.079 0.000 2.314 153 Y HA 0.004 4.554 4.550 0.000 0.000 0.293 153 Y C 2.182 178.190 175.900 0.180 0.000 1.129 153 Y CA 0.820 58.989 58.100 0.114 0.000 1.201 153 Y CB -0.423 38.077 38.460 0.067 0.000 0.999 153 Y HN 0.209 nan 8.280 nan 0.000 0.541 154 I N -0.111 120.614 120.570 0.260 0.000 2.179 154 I HA -0.304 3.866 4.170 0.000 0.000 0.242 154 I C 1.784 178.006 176.117 0.175 0.000 1.088 154 I CA 1.561 62.982 61.300 0.201 0.000 1.357 154 I CB -0.312 37.769 38.000 0.135 0.000 1.051 154 I HN 0.138 nan 8.210 nan 0.000 0.409 155 D N -0.091 120.392 120.400 0.138 0.000 2.178 155 D HA -0.215 4.426 4.640 0.000 0.000 0.202 155 D C 1.916 178.301 176.300 0.141 0.000 0.974 155 D CA 1.145 55.210 54.000 0.108 0.000 0.841 155 D CB -0.336 40.506 40.800 0.070 0.000 0.953 155 D HN 0.326 nan 8.370 nan 0.000 0.478 156 Y N 1.243 121.577 120.300 0.058 0.000 2.114 156 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 156 Y C 2.436 178.402 175.900 0.110 0.000 1.165 156 Y CA 1.255 59.400 58.100 0.075 0.000 1.148 156 Y CB -0.467 38.056 38.460 0.104 0.000 0.972 156 Y HN 0.020 nan 8.280 nan 0.000 0.504 157 C N -0.023 119.423 119.300 0.242 0.000 2.432 157 C HA -0.178 4.282 4.460 0.000 0.000 0.277 157 C C 2.781 177.829 174.990 0.097 0.000 1.249 157 C CA 1.165 60.306 59.018 0.204 0.000 1.725 157 C CB -1.421 26.527 27.740 0.347 0.000 2.028 157 C HN 0.588 nan 8.230 nan 0.000 0.477 158 I N 1.261 121.880 120.570 0.081 0.000 2.208 158 I HA -0.230 3.940 4.170 0.000 0.000 0.245 158 I C 2.443 178.565 176.117 0.008 0.000 1.097 158 I CA 1.454 62.782 61.300 0.045 0.000 1.363 158 I CB -0.626 37.404 38.000 0.051 0.000 1.051 158 I HN 0.472 nan 8.210 nan 0.000 0.413 159 N N 0.906 119.592 118.700 -0.024 0.000 2.120 159 N HA -0.131 4.609 4.740 0.000 0.000 0.188 159 N C 1.916 177.361 175.510 -0.109 0.000 1.024 159 N CA 1.565 54.574 53.050 -0.068 0.000 0.852 159 N CB -0.092 38.338 38.487 -0.096 0.000 1.003 159 N HN 0.339 nan 8.380 nan 0.000 0.424 160 A N 0.899 123.619 122.820 -0.167 0.000 2.019 160 A HA -0.044 4.276 4.320 0.000 0.000 0.219 160 A C 2.145 179.693 177.584 -0.061 0.000 1.164 160 A CA 0.879 52.823 52.037 -0.155 0.000 0.644 160 A CB -0.426 18.459 19.000 -0.191 0.000 0.805 160 A HN 0.225 nan 8.150 nan 0.000 0.449 161 L N -0.334 120.876 121.223 -0.021 0.000 2.558 161 L HA 0.081 4.421 4.340 0.000 0.000 0.225 161 L C 0.682 177.546 176.870 -0.011 0.000 1.128 161 L CA -0.185 54.655 54.840 -0.001 0.000 0.868 161 L CB 0.080 42.158 42.059 0.030 0.000 1.006 161 L HN 0.202 nan 8.230 nan 0.000 0.454 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 162 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517