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 2p9i_1_F DATA FIRST_RESID 2 DATA SEQUENCE TATLRPYLSA VRATLQAALC LENFSSQVVE RHNKPEVEVR SSKELLLQPV DATA SEQUENCE TISRNEKEKV LIEGSINSVR VSIAVKQADE IEKILCHKFM RFMMMRAENF DATA SEQUENCE FILRRKPVEG YDISFLITNF HTEQMYKHKL VDFVIHFMEE IDKEISEMKL DATA SEQUENCE SVNARARIVA EEFLKNF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.008 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 A N 0.656 123.485 122.820 0.015 0.000 2.774 3 A HA -0.193 4.126 4.320 -0.000 0.000 0.290 3 A C 1.404 179.002 177.584 0.023 0.000 1.484 3 A CA 2.692 54.740 52.037 0.019 0.000 0.863 3 A CB -2.596 16.412 19.000 0.014 0.000 0.989 3 A HN 1.508 nan 8.150 nan 0.000 0.554 4 T N -3.117 111.451 114.554 0.024 0.000 2.954 4 T HA 0.311 4.660 4.350 -0.000 0.000 0.252 4 T C 1.446 176.178 174.700 0.054 0.000 0.983 4 T CA 1.019 63.133 62.100 0.023 0.000 0.941 4 T CB -0.234 68.629 68.868 -0.008 0.000 1.141 4 T HN 0.716 nan 8.240 nan 0.000 0.500 5 L N 1.576 122.839 121.223 0.066 0.000 2.049 5 L HA 0.431 4.771 4.340 -0.000 0.000 0.203 5 L C 2.557 179.515 176.870 0.146 0.000 1.074 5 L CA 1.720 56.632 54.840 0.120 0.000 0.749 5 L CB -0.553 41.557 42.059 0.084 0.000 0.907 5 L HN 0.107 nan 8.230 nan 0.000 0.439 6 R N -0.427 120.126 120.500 0.088 0.000 2.091 6 R HA -0.133 4.206 4.340 -0.000 0.000 0.238 6 R C -0.532 175.813 176.300 0.076 0.000 1.136 6 R CA 1.910 58.051 56.100 0.068 0.000 0.959 6 R CB -1.248 29.079 30.300 0.045 0.000 0.856 6 R HN 0.327 nan 8.270 nan 0.000 0.437 7 P HA -0.163 nan 4.420 nan 0.000 0.218 7 P C 0.454 177.835 177.300 0.134 0.000 1.149 7 P CA 1.015 64.167 63.100 0.087 0.000 0.817 7 P CB -0.137 31.609 31.700 0.076 0.000 0.785 8 Y N 0.472 120.782 120.300 0.016 0.000 2.153 8 Y HA -0.109 4.440 4.550 -0.000 0.000 0.289 8 Y C 2.000 177.913 175.900 0.021 0.000 1.127 8 Y CA 1.340 59.452 58.100 0.020 0.000 1.131 8 Y CB -1.159 37.313 38.460 0.020 0.000 0.995 8 Y HN -0.232 nan 8.280 nan 0.000 0.505 9 L N -0.786 120.400 121.223 -0.062 0.000 2.131 9 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 9 L C 2.460 179.267 176.870 -0.105 0.000 1.092 9 L CA 1.501 56.238 54.840 -0.171 0.000 0.759 9 L CB -0.765 41.261 42.059 -0.055 0.000 0.903 9 L HN 0.170 nan 8.230 nan 0.000 0.435 10 S N -0.005 115.675 115.700 -0.034 0.000 2.368 10 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 10 S C 2.192 176.776 174.600 -0.026 0.000 1.029 10 S CA 1.243 59.432 58.200 -0.017 0.000 0.988 10 S CB -0.195 63.011 63.200 0.010 0.000 0.838 10 S HN 0.507 nan 8.310 nan 0.000 0.462 11 A N 0.907 123.714 122.820 -0.021 0.000 1.930 11 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 11 A C 2.298 179.851 177.584 -0.052 0.000 1.175 11 A CA 1.176 53.205 52.037 -0.013 0.000 0.627 11 A CB -0.714 18.305 19.000 0.030 0.000 0.815 11 A HN 0.338 nan 8.150 nan 0.000 0.443 12 V N 0.120 119.955 119.914 -0.131 0.000 2.307 12 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 12 V C 2.627 178.662 176.094 -0.098 0.000 1.045 12 V CA 2.213 64.417 62.300 -0.159 0.000 1.024 12 V CB -0.807 30.826 31.823 -0.315 0.000 0.651 12 V HN 0.686 nan 8.190 nan 0.000 0.449 13 R N 0.407 120.855 120.500 -0.088 0.000 2.094 13 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 13 R C 2.300 178.583 176.300 -0.028 0.000 1.137 13 R CA 2.042 58.113 56.100 -0.049 0.000 0.943 13 R CB -0.566 29.715 30.300 -0.032 0.000 0.850 13 R HN 0.475 nan 8.270 nan 0.000 0.433 14 A N 0.005 122.811 122.820 -0.023 0.000 1.908 14 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 14 A C 2.198 179.774 177.584 -0.012 0.000 1.181 14 A CA 2.172 54.201 52.037 -0.012 0.000 0.627 14 A CB -0.939 18.057 19.000 -0.007 0.000 0.818 14 A HN 0.550 nan 8.150 nan 0.000 0.445 15 T N 0.496 115.038 114.554 -0.019 0.000 2.746 15 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 15 T C 1.806 176.495 174.700 -0.018 0.000 1.039 15 T CA 1.418 63.508 62.100 -0.016 0.000 1.142 15 T CB -0.407 68.450 68.868 -0.018 0.000 0.866 15 T HN 0.364 nan 8.240 nan 0.000 0.444 16 L N 0.823 122.030 121.223 -0.027 0.000 2.042 16 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 16 L C 2.967 179.832 176.870 -0.010 0.000 1.076 16 L CA 1.451 56.276 54.840 -0.025 0.000 0.749 16 L CB -0.584 41.452 42.059 -0.038 0.000 0.893 16 L HN 0.309 nan 8.230 nan 0.000 0.432 17 Q N -0.101 119.698 119.800 -0.003 0.000 2.096 17 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 17 Q C 2.283 178.286 176.000 0.005 0.000 0.982 17 Q CA 1.873 57.682 55.803 0.009 0.000 0.850 17 Q CB -0.084 28.661 28.738 0.011 0.000 0.901 17 Q HN 0.538 nan 8.270 nan 0.000 0.422 18 A N 0.316 123.135 122.820 -0.001 0.000 1.930 18 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 18 A C 2.161 179.742 177.584 -0.006 0.000 1.175 18 A CA 1.553 53.589 52.037 -0.003 0.000 0.627 18 A CB -0.703 18.295 19.000 -0.005 0.000 0.815 18 A HN 0.531 nan 8.150 nan 0.000 0.443 19 A N -0.704 122.111 122.820 -0.008 0.000 1.975 19 A HA 0.260 4.580 4.320 -0.000 0.000 0.215 19 A C 1.448 179.027 177.584 -0.009 0.000 1.170 19 A CA 0.455 52.485 52.037 -0.012 0.000 0.656 19 A CB -0.349 18.642 19.000 -0.014 0.000 0.821 19 A HN 0.390 nan 8.150 nan 0.000 0.449 20 L N 0.794 122.016 121.223 -0.003 0.000 2.912 20 L HA 0.052 4.392 4.340 -0.000 0.000 0.246 20 L C -0.747 176.126 176.870 0.005 0.000 1.371 20 L CA -0.479 54.363 54.840 0.003 0.000 1.196 20 L CB -0.536 41.530 42.059 0.012 0.000 1.596 20 L HN 0.309 nan 8.230 nan 0.000 0.429 21 C N 1.393 120.690 119.300 -0.005 0.000 2.357 21 C HA 0.505 4.965 4.460 -0.000 0.000 0.300 21 C C 0.333 175.311 174.990 -0.021 0.000 1.074 21 C CA -0.821 58.193 59.018 -0.007 0.000 1.566 21 C CB -0.510 27.226 27.740 -0.007 0.000 1.791 21 C HN 0.376 nan 8.230 nan 0.000 0.415 22 L N 2.704 123.911 121.223 -0.027 0.000 2.279 22 L HA 0.831 5.171 4.340 -0.000 0.000 0.262 22 L C -0.169 176.667 176.870 -0.057 0.000 1.019 22 L CA -0.563 54.249 54.840 -0.047 0.000 0.823 22 L CB 1.678 43.701 42.059 -0.059 0.000 1.358 22 L HN 0.598 nan 8.230 nan 0.000 0.432 23 E N -0.396 119.765 120.200 -0.065 0.000 2.433 23 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 23 E C -1.427 175.122 176.600 -0.085 0.000 0.976 23 E CA -1.016 55.344 56.400 -0.066 0.000 0.793 23 E CB 1.730 31.422 29.700 -0.013 0.000 1.311 23 E HN 0.457 nan 8.360 nan 0.000 0.460 24 N N 0.719 119.344 118.700 -0.125 0.000 2.454 24 N HA 0.160 4.900 4.740 -0.000 0.000 0.260 24 N C -1.778 173.756 175.510 0.039 0.000 1.218 24 N CA 0.145 53.106 53.050 -0.148 0.000 0.904 24 N CB 0.322 38.716 38.487 -0.155 0.000 1.065 24 N HN 0.500 nan 8.380 nan 0.000 0.462 25 F N 2.769 122.663 119.950 -0.093 0.000 2.745 25 F HA 0.370 4.897 4.527 -0.000 0.000 0.343 25 F C -0.509 175.296 175.800 0.007 0.000 1.196 25 F CA -0.617 57.361 58.000 -0.036 0.000 1.021 25 F CB 0.819 39.799 39.000 -0.035 0.000 1.297 25 F HN 0.333 nan 8.300 nan 0.000 0.486 26 S N 2.811 118.281 115.700 -0.384 0.000 2.572 26 S HA 0.116 4.586 4.470 -0.000 0.000 0.279 26 S C 0.153 174.595 174.600 -0.264 0.000 1.341 26 S CA -0.363 57.702 58.200 -0.225 0.000 1.043 26 S CB 1.187 64.261 63.200 -0.211 0.000 0.887 26 S HN 0.699 nan 8.310 nan 0.000 0.516 27 S N 0.957 116.655 115.700 -0.004 0.000 2.552 27 S HA 0.000 4.470 4.470 -0.000 0.000 0.289 27 S C 1.017 175.618 174.600 0.002 0.000 1.304 27 S CA -0.132 58.117 58.200 0.082 0.000 1.063 27 S CB 0.480 63.755 63.200 0.125 0.000 0.848 27 S HN 0.800 nan 8.310 nan 0.000 0.499 28 Q N 3.072 122.928 119.800 0.094 0.000 2.391 28 Q HA 0.100 4.440 4.340 -0.000 0.000 0.211 28 Q C 1.397 177.424 176.000 0.046 0.000 0.908 28 Q CA 0.453 56.297 55.803 0.068 0.000 0.920 28 Q CB 0.240 29.100 28.738 0.205 0.000 1.056 28 Q HN 0.725 nan 8.270 nan 0.000 0.523 29 V N -0.350 119.595 119.914 0.052 0.000 2.685 29 V HA 0.063 4.182 4.120 -0.000 0.000 0.244 29 V C 0.505 176.577 176.094 -0.037 0.000 1.054 29 V CA 0.546 62.856 62.300 0.015 0.000 1.076 29 V CB 1.279 33.119 31.823 0.029 0.000 0.725 29 V HN -0.036 nan 8.190 nan 0.000 0.467 30 V N 0.896 120.770 119.914 -0.067 0.000 2.487 30 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 30 V C 0.072 176.065 176.094 -0.168 0.000 1.028 30 V CA -0.917 61.261 62.300 -0.202 0.000 0.860 30 V CB 1.791 33.336 31.823 -0.463 0.000 0.991 30 V HN 0.315 nan 8.190 nan 0.000 0.427 31 E N 4.921 125.034 120.200 -0.146 0.000 2.752 31 E HA -0.058 4.292 4.350 -0.000 0.000 0.241 31 E C 0.755 177.361 176.600 0.009 0.000 1.016 31 E CA 0.519 56.881 56.400 -0.063 0.000 0.952 31 E CB -0.068 29.600 29.700 -0.054 0.000 0.921 31 E HN 0.637 nan 8.360 nan 0.000 0.515 32 R N 2.330 122.856 120.500 0.043 0.000 3.875 32 R HA -0.203 4.136 4.340 -0.000 0.000 0.321 32 R C -0.105 176.315 176.300 0.200 0.000 1.196 32 R CA 0.899 57.054 56.100 0.092 0.000 0.868 32 R CB -1.776 28.569 30.300 0.075 0.000 1.333 32 R HN 0.669 nan 8.270 nan 0.000 0.522 33 H N -0.281 118.789 119.070 0.001 0.000 2.508 33 H HA 0.347 4.903 4.556 -0.000 0.000 0.344 33 H C 0.147 175.495 175.328 0.034 0.000 1.192 33 H CA -0.911 55.146 56.048 0.016 0.000 1.290 33 H CB 1.327 31.103 29.762 0.023 0.000 1.571 33 H HN -0.018 nan 8.280 nan 0.000 0.555 34 N N 1.773 120.557 118.700 0.139 0.000 2.533 34 N HA 0.141 4.880 4.740 -0.000 0.000 0.289 34 N C -1.761 173.837 175.510 0.147 0.000 1.103 34 N CA -0.464 52.678 53.050 0.154 0.000 0.877 34 N CB 1.300 39.889 38.487 0.170 0.000 1.419 34 N HN 0.596 nan 8.380 nan 0.000 0.517 35 K N 2.276 122.781 120.400 0.174 0.000 2.469 35 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 35 K C -2.622 174.059 176.600 0.136 0.000 0.939 35 K CA -1.775 54.594 56.287 0.138 0.000 0.812 35 K CB 2.548 35.123 32.500 0.125 0.000 1.301 35 K HN 0.315 nan 8.250 nan 0.000 0.433 36 P HA -0.034 nan 4.420 nan 0.000 0.263 36 P C -0.049 177.281 177.300 0.050 0.000 1.247 36 P CA 0.235 63.382 63.100 0.078 0.000 0.876 36 P CB 0.674 32.417 31.700 0.072 0.000 0.928 37 E N 2.438 122.656 120.200 0.030 0.000 2.147 37 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 37 E C 1.738 178.331 176.600 -0.011 0.000 1.005 37 E CA 0.984 57.381 56.400 -0.005 0.000 0.810 37 E CB -0.761 28.888 29.700 -0.086 0.000 0.736 37 E HN 0.260 nan 8.360 nan 0.000 0.460 38 V N 1.307 121.214 119.914 -0.012 0.000 2.867 38 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 38 V C 1.860 177.956 176.094 0.004 0.000 1.099 38 V CA 1.574 63.868 62.300 -0.010 0.000 1.122 38 V CB -0.064 31.754 31.823 -0.009 0.000 0.708 38 V HN 0.137 nan 8.190 nan 0.000 0.490 39 E N -0.085 120.125 120.200 0.016 0.000 2.057 39 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 39 E C 2.202 178.815 176.600 0.022 0.000 0.969 39 E CA 1.617 58.029 56.400 0.020 0.000 0.812 39 E CB -0.390 29.327 29.700 0.028 0.000 0.777 39 E HN 0.639 nan 8.360 nan 0.000 0.455 40 V N -0.663 119.268 119.914 0.030 0.000 2.788 40 V HA 0.058 4.178 4.120 -0.000 0.000 0.251 40 V C 0.809 176.917 176.094 0.024 0.000 1.068 40 V CA 0.721 63.041 62.300 0.033 0.000 1.090 40 V CB -0.745 31.108 31.823 0.050 0.000 0.710 40 V HN 0.206 nan 8.190 nan 0.000 0.467 41 R N 0.978 121.487 120.500 0.015 0.000 3.610 41 R HA -0.178 4.162 4.340 -0.000 0.000 0.274 41 R C 1.238 177.544 176.300 0.009 0.000 1.123 41 R CA 0.793 56.895 56.100 0.005 0.000 0.747 41 R CB -2.735 27.567 30.300 0.004 0.000 1.149 41 R HN 0.861 nan 8.270 nan 0.000 0.471 42 S N -1.756 113.955 115.700 0.019 0.000 2.603 42 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 42 S C 0.416 175.028 174.600 0.020 0.000 0.967 42 S CA -0.156 58.057 58.200 0.022 0.000 0.920 42 S CB 0.725 63.944 63.200 0.033 0.000 0.773 42 S HN 0.225 nan 8.310 nan 0.000 0.529 43 S N 1.740 117.445 115.700 0.009 0.000 2.652 43 S HA 0.362 4.831 4.470 -0.000 0.000 0.252 43 S C 0.406 174.993 174.600 -0.021 0.000 1.219 43 S CA -0.909 57.293 58.200 0.003 0.000 1.151 43 S CB 1.287 64.495 63.200 0.014 0.000 1.080 43 S HN 0.052 nan 8.310 nan 0.000 0.481 44 K N 2.324 122.716 120.400 -0.013 0.000 2.127 44 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 44 K C 2.069 178.650 176.600 -0.031 0.000 1.047 44 K CA 1.478 57.754 56.287 -0.019 0.000 0.927 44 K CB -0.143 32.352 32.500 -0.009 0.000 0.716 44 K HN 0.780 nan 8.250 nan 0.000 0.450 45 E N 1.214 121.395 120.200 -0.032 0.000 2.274 45 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 45 E C 1.723 178.275 176.600 -0.079 0.000 0.996 45 E CA 0.748 57.123 56.400 -0.041 0.000 0.840 45 E CB -0.364 29.322 29.700 -0.024 0.000 0.772 45 E HN 0.337 nan 8.360 nan 0.000 0.491 46 L N 0.656 121.809 121.223 -0.117 0.000 2.554 46 L HA 0.210 4.550 4.340 -0.000 0.000 0.226 46 L C 0.966 177.745 176.870 -0.152 0.000 1.137 46 L CA 0.034 54.751 54.840 -0.205 0.000 0.863 46 L CB -0.158 41.703 42.059 -0.331 0.000 0.985 46 L HN -0.008 nan 8.230 nan 0.000 0.451 47 L N 0.684 121.851 121.223 -0.094 0.000 2.307 47 L HA 0.384 4.723 4.340 -0.000 0.000 0.282 47 L C -0.050 176.789 176.870 -0.053 0.000 1.051 47 L CA -0.379 54.421 54.840 -0.067 0.000 0.804 47 L CB 1.547 43.579 42.059 -0.045 0.000 1.197 47 L HN -0.015 nan 8.230 nan 0.000 0.431 48 L N 1.419 122.614 121.223 -0.046 0.000 2.448 48 L HA 0.339 4.679 4.340 -0.000 0.000 0.258 48 L C 0.166 177.023 176.870 -0.022 0.000 1.104 48 L CA -0.805 54.015 54.840 -0.034 0.000 0.800 48 L CB 0.854 42.892 42.059 -0.034 0.000 1.241 48 L HN 0.514 nan 8.230 nan 0.000 0.472 49 Q N 1.350 121.141 119.800 -0.015 0.000 2.297 49 Q HA 0.205 4.545 4.340 -0.000 0.000 0.267 49 Q C -2.330 173.667 176.000 -0.005 0.000 1.006 49 Q CA -1.074 54.724 55.803 -0.007 0.000 0.896 49 Q CB 0.759 29.495 28.738 -0.003 0.000 1.186 49 Q HN 0.133 nan 8.270 nan 0.000 0.392 50 P HA 0.151 nan 4.420 nan 0.000 0.275 50 P C -1.413 175.893 177.300 0.010 0.000 1.228 50 P CA -0.368 62.732 63.100 0.001 0.000 0.786 50 P CB 0.847 32.551 31.700 0.007 0.000 0.927 51 V N -0.864 119.056 119.914 0.010 0.000 3.007 51 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 51 V C -0.744 175.369 176.094 0.033 0.000 1.120 51 V CA -0.560 61.753 62.300 0.021 0.000 0.980 51 V CB 2.149 33.981 31.823 0.015 0.000 1.033 51 V HN 0.438 nan 8.190 nan 0.000 0.429 52 T N 3.870 118.456 114.554 0.053 0.000 2.861 52 T HA 0.800 5.149 4.350 -0.000 0.000 0.287 52 T C -0.909 173.847 174.700 0.093 0.000 1.003 52 T CA -0.137 62.013 62.100 0.083 0.000 0.977 52 T CB 1.494 70.427 68.868 0.107 0.000 0.996 52 T HN 0.638 nan 8.240 nan 0.000 0.448 53 I N 3.027 123.672 120.570 0.125 0.000 2.389 53 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 53 I C 0.194 176.479 176.117 0.280 0.000 0.999 53 I CA -0.371 61.027 61.300 0.163 0.000 1.129 53 I CB 1.825 39.895 38.000 0.116 0.000 1.288 53 I HN 0.690 nan 8.210 nan 0.000 0.444 54 S N 5.447 121.280 115.700 0.222 0.000 2.500 54 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 54 S C 0.563 175.170 174.600 0.011 0.000 1.092 54 S CA -0.854 57.434 58.200 0.147 0.000 1.030 54 S CB 2.312 65.554 63.200 0.069 0.000 1.031 54 S HN 0.705 nan 8.310 nan 0.000 0.483 55 R N 1.582 121.873 120.500 -0.348 0.000 2.173 55 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 55 R C -0.065 176.089 176.300 -0.243 0.000 1.035 55 R CA 1.404 57.195 56.100 -0.515 0.000 1.004 55 R CB -0.140 29.451 30.300 -1.181 0.000 0.917 55 R HN 0.909 nan 8.270 nan 0.000 0.462 56 N N -1.803 116.784 118.700 -0.187 0.000 3.496 56 N HA -0.109 4.631 4.740 -0.000 0.000 0.331 56 N C -0.181 175.288 175.510 -0.069 0.000 1.532 56 N CA -0.457 52.531 53.050 -0.105 0.000 0.863 56 N CB -0.007 38.417 38.487 -0.105 0.000 1.927 56 N HN -0.145 nan 8.380 nan 0.000 0.529 57 E N -0.272 119.897 120.200 -0.050 0.000 2.409 57 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 57 E C 0.184 176.762 176.600 -0.038 0.000 1.024 57 E CA 1.215 57.594 56.400 -0.035 0.000 0.861 57 E CB -0.038 29.644 29.700 -0.029 0.000 0.788 57 E HN 0.482 nan 8.360 nan 0.000 0.521 58 K N 0.621 120.992 120.400 -0.048 0.000 2.325 58 K HA 0.194 4.514 4.320 -0.000 0.000 0.203 58 K C 0.311 176.891 176.600 -0.033 0.000 1.128 58 K CA 0.248 56.509 56.287 -0.042 0.000 0.931 58 K CB 0.407 32.884 32.500 -0.039 0.000 1.125 58 K HN 0.160 nan 8.250 nan 0.000 0.487 59 E N 2.669 122.830 120.200 -0.064 0.000 2.180 59 E HA 0.119 4.469 4.350 -0.000 0.000 0.283 59 E C -0.390 176.199 176.600 -0.018 0.000 1.061 59 E CA -0.015 56.353 56.400 -0.054 0.000 0.861 59 E CB 0.730 30.328 29.700 -0.169 0.000 1.056 59 E HN 0.118 nan 8.360 nan 0.000 0.407 60 K N -0.512 119.991 120.400 0.173 0.000 2.579 60 K HA 0.644 4.964 4.320 -0.000 0.000 0.284 60 K C -1.459 175.363 176.600 0.370 0.000 0.990 60 K CA -0.950 55.512 56.287 0.292 0.000 0.880 60 K CB 1.506 34.129 32.500 0.205 0.000 1.488 60 K HN 0.164 nan 8.250 nan 0.000 0.425 61 V N 1.511 121.614 119.914 0.315 0.000 2.638 61 V HA 0.420 4.539 4.120 -0.000 0.000 0.306 61 V C -1.370 174.789 176.094 0.108 0.000 1.052 61 V CA -0.891 61.523 62.300 0.190 0.000 0.885 61 V CB 1.555 33.431 31.823 0.088 0.000 0.999 61 V HN 0.704 nan 8.190 nan 0.000 0.424 62 L N 6.417 127.618 121.223 -0.035 0.000 2.287 62 L HA 0.684 5.024 4.340 -0.000 0.000 0.287 62 L C -0.737 176.067 176.870 -0.110 0.000 1.022 62 L CA 0.222 55.002 54.840 -0.100 0.000 0.814 62 L CB 1.058 42.933 42.059 -0.307 0.000 1.217 62 L HN 0.567 nan 8.230 nan 0.000 0.420 63 I N 4.853 125.393 120.570 -0.050 0.000 2.389 63 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 63 I C -0.559 175.538 176.117 -0.033 0.000 0.999 63 I CA -0.405 60.871 61.300 -0.040 0.000 1.129 63 I CB 1.544 39.530 38.000 -0.024 0.000 1.288 63 I HN 0.603 nan 8.210 nan 0.000 0.444 64 E N 5.046 125.224 120.200 -0.036 0.000 2.145 64 E HA 0.456 4.806 4.350 -0.000 0.000 0.262 64 E C -0.102 176.484 176.600 -0.023 0.000 0.883 64 E CA -0.492 55.892 56.400 -0.028 0.000 0.748 64 E CB 2.049 31.730 29.700 -0.032 0.000 1.140 64 E HN 0.740 nan 8.360 nan 0.000 0.417 65 G N 1.432 110.217 108.800 -0.024 0.000 2.462 65 G HA2 0.574 4.534 3.960 -0.000 0.000 0.319 65 G HA3 0.574 4.534 3.960 -0.000 0.000 0.319 65 G C -0.351 174.525 174.900 -0.041 0.000 1.171 65 G CA -0.298 44.785 45.100 -0.028 0.000 0.920 65 G HN 0.458 nan 8.290 nan 0.000 0.499 66 S N -0.247 115.421 115.700 -0.053 0.000 2.656 66 S HA 0.341 4.811 4.470 -0.000 0.000 0.273 66 S C 0.940 175.474 174.600 -0.109 0.000 1.168 66 S CA -0.560 57.588 58.200 -0.086 0.000 0.817 66 S CB 1.051 64.201 63.200 -0.083 0.000 1.146 66 S HN 0.621 nan 8.310 nan 0.000 0.475 67 I N 1.140 121.602 120.570 -0.181 0.000 2.454 67 I HA -0.157 4.012 4.170 -0.000 0.000 0.254 67 I C 1.150 177.188 176.117 -0.131 0.000 1.156 67 I CA 1.953 63.136 61.300 -0.196 0.000 1.433 67 I CB -0.210 37.556 38.000 -0.389 0.000 1.082 67 I HN 0.829 nan 8.210 nan 0.000 0.432 68 N N -0.790 117.842 118.700 -0.113 0.000 2.160 68 N HA 0.075 4.815 4.740 -0.000 0.000 0.226 68 N C -0.532 174.946 175.510 -0.053 0.000 1.256 68 N CA 0.265 53.272 53.050 -0.072 0.000 0.890 68 N CB 0.413 38.887 38.487 -0.021 0.000 1.116 68 N HN 0.236 nan 8.380 nan 0.000 0.517 69 S N -1.456 114.223 115.700 -0.036 0.000 2.567 69 S HA 0.693 5.163 4.470 -0.000 0.000 0.270 69 S C -1.406 173.195 174.600 0.001 0.000 1.152 69 S CA -0.739 57.461 58.200 0.000 0.000 0.835 69 S CB 1.867 65.081 63.200 0.024 0.000 1.115 69 S HN -0.076 nan 8.310 nan 0.000 0.459 70 V N 1.318 121.247 119.914 0.025 0.000 2.686 70 V HA 0.636 4.755 4.120 -0.000 0.000 0.306 70 V C -0.310 175.804 176.094 0.033 0.000 1.065 70 V CA -0.659 61.651 62.300 0.016 0.000 0.894 70 V CB 1.866 33.695 31.823 0.010 0.000 1.004 70 V HN 0.976 nan 8.190 nan 0.000 0.424 71 R N 3.297 123.805 120.500 0.012 0.000 2.295 71 R HA 0.742 5.082 4.340 -0.000 0.000 0.324 71 R C -1.557 174.738 176.300 -0.009 0.000 0.968 71 R CA -0.312 55.794 56.100 0.011 0.000 0.837 71 R CB 1.593 31.886 30.300 -0.013 0.000 1.133 71 R HN 0.550 nan 8.270 nan 0.000 0.450 72 V N 3.729 123.664 119.914 0.035 0.000 2.384 72 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 72 V C -0.564 175.545 176.094 0.025 0.000 1.020 72 V CA -0.559 61.760 62.300 0.031 0.000 0.850 72 V CB 1.731 33.595 31.823 0.069 0.000 0.987 72 V HN 0.800 nan 8.190 nan 0.000 0.436 73 S N 5.873 121.491 115.700 -0.136 0.000 2.473 73 S HA 0.732 5.202 4.470 -0.000 0.000 0.307 73 S C -0.497 174.053 174.600 -0.084 0.000 1.094 73 S CA -0.430 57.622 58.200 -0.246 0.000 1.070 73 S CB 1.431 64.147 63.200 -0.807 0.000 1.019 73 S HN 0.539 nan 8.310 nan 0.000 0.480 74 I N 2.219 122.886 120.570 0.163 0.000 2.433 74 I HA 0.553 4.722 4.170 -0.000 0.000 0.292 74 I C 0.020 176.357 176.117 0.366 0.000 1.001 74 I CA -0.856 60.618 61.300 0.290 0.000 1.119 74 I CB 1.688 39.860 38.000 0.287 0.000 1.289 74 I HN 0.669 nan 8.210 nan 0.000 0.438 75 A N 6.797 129.831 122.820 0.356 0.000 2.260 75 A HA 0.619 4.938 4.320 -0.000 0.000 0.312 75 A C -0.224 177.449 177.584 0.149 0.000 1.321 75 A CA -0.445 51.712 52.037 0.201 0.000 0.928 75 A CB 0.253 19.316 19.000 0.104 0.000 1.158 75 A HN 0.475 nan 8.150 nan 0.000 0.542 76 V N 3.174 123.155 119.914 0.113 0.000 2.732 76 V HA 0.139 4.258 4.120 -0.000 0.000 0.297 76 V C 0.950 177.074 176.094 0.050 0.000 1.060 76 V CA -0.611 61.739 62.300 0.082 0.000 1.038 76 V CB 1.210 33.070 31.823 0.060 0.000 1.003 76 V HN 0.870 nan 8.190 nan 0.000 0.481 77 K N 3.593 124.016 120.400 0.038 0.000 2.416 77 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 77 K C -0.561 176.048 176.600 0.015 0.000 1.037 77 K CA 0.160 56.456 56.287 0.015 0.000 0.995 77 K CB 0.242 32.745 32.500 0.006 0.000 0.938 77 K HN 0.741 nan 8.250 nan 0.000 0.475 78 Q N 3.113 122.918 119.800 0.009 0.000 2.589 78 Q HA 0.229 4.569 4.340 -0.000 0.000 0.245 78 Q C 0.032 176.032 176.000 0.001 0.000 0.931 78 Q CA -0.418 55.392 55.803 0.011 0.000 0.730 78 Q CB 1.828 30.578 28.738 0.020 0.000 1.315 78 Q HN 0.771 nan 8.270 nan 0.000 0.469 79 A N 2.397 125.216 122.820 -0.002 0.000 1.897 79 A HA -0.089 4.230 4.320 -0.000 0.000 0.215 79 A C 0.638 178.217 177.584 -0.007 0.000 1.181 79 A CA 1.964 53.997 52.037 -0.007 0.000 0.620 79 A CB 0.007 19.002 19.000 -0.009 0.000 0.821 79 A HN 0.756 nan 8.150 nan 0.000 0.443 80 D N -3.097 117.300 120.400 -0.005 0.000 2.801 80 D HA 0.336 4.976 4.640 -0.000 0.000 0.277 80 D C 0.503 176.801 176.300 -0.004 0.000 1.125 80 D CA -0.362 53.634 54.000 -0.006 0.000 1.102 80 D CB -0.064 40.732 40.800 -0.008 0.000 1.400 80 D HN 0.088 nan 8.370 nan 0.000 0.601 81 E N -0.858 119.338 120.200 -0.006 0.000 2.047 81 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 81 E C 1.808 178.407 176.600 -0.002 0.000 0.987 81 E CA 0.675 57.072 56.400 -0.007 0.000 0.799 81 E CB -0.153 29.541 29.700 -0.011 0.000 0.752 81 E HN 0.367 nan 8.360 nan 0.000 0.449 82 I N 1.807 122.375 120.570 -0.003 0.000 2.361 82 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 82 I C 1.802 177.923 176.117 0.006 0.000 1.133 82 I CA 1.555 62.854 61.300 -0.002 0.000 1.413 82 I CB -0.047 37.948 38.000 -0.008 0.000 1.073 82 I HN 0.047 nan 8.210 nan 0.000 0.424 83 E N -0.043 120.161 120.200 0.007 0.000 2.158 83 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 83 E C 2.101 178.721 176.600 0.034 0.000 0.982 83 E CA 0.757 57.166 56.400 0.015 0.000 0.823 83 E CB -0.101 29.604 29.700 0.009 0.000 0.766 83 E HN 0.451 nan 8.360 nan 0.000 0.468 84 K N 1.217 121.634 120.400 0.028 0.000 2.057 84 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 84 K C 2.242 178.883 176.600 0.069 0.000 1.049 84 K CA 1.520 57.832 56.287 0.041 0.000 0.931 84 K CB -0.110 32.399 32.500 0.016 0.000 0.714 84 K HN 0.143 nan 8.250 nan 0.000 0.440 85 I N -1.364 119.236 120.570 0.049 0.000 2.500 85 I HA -0.095 4.075 4.170 -0.000 0.000 0.252 85 I C 1.804 177.984 176.117 0.105 0.000 1.142 85 I CA 0.970 62.312 61.300 0.070 0.000 1.451 85 I CB -0.238 37.778 38.000 0.028 0.000 1.093 85 I HN 0.023 nan 8.210 nan 0.000 0.430 86 L N 0.216 121.481 121.223 0.071 0.000 2.046 86 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 86 L C 2.863 179.812 176.870 0.131 0.000 1.077 86 L CA 1.610 56.489 54.840 0.066 0.000 0.747 86 L CB -0.648 41.422 42.059 0.018 0.000 0.896 86 L HN 0.605 nan 8.230 nan 0.000 0.432 87 C N -0.781 118.600 119.300 0.134 0.000 2.436 87 C HA -0.239 4.220 4.460 -0.000 0.000 0.277 87 C C 2.922 178.008 174.990 0.161 0.000 1.241 87 C CA 0.990 60.101 59.018 0.155 0.000 1.721 87 C CB -0.980 26.825 27.740 0.108 0.000 2.043 87 C HN 0.576 nan 8.230 nan 0.000 0.472 88 H N 0.688 119.804 119.070 0.077 0.000 2.352 88 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 88 H C 2.213 177.601 175.328 0.100 0.000 1.097 88 H CA 2.089 58.178 56.048 0.069 0.000 1.311 88 H CB -0.201 29.589 29.762 0.047 0.000 1.377 88 H HN 0.561 nan 8.280 nan 0.000 0.504 89 K N -0.521 120.009 120.400 0.217 0.000 2.057 89 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 89 K C 2.157 178.906 176.600 0.249 0.000 1.050 89 K CA 1.040 57.446 56.287 0.199 0.000 0.935 89 K CB -0.229 32.371 32.500 0.168 0.000 0.715 89 K HN 0.123 nan 8.250 nan 0.000 0.439 90 F N 1.947 121.920 119.950 0.037 0.000 2.134 90 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 90 F C 1.979 177.835 175.800 0.093 0.000 1.097 90 F CA 1.273 59.294 58.000 0.036 0.000 1.264 90 F CB -0.220 38.766 39.000 -0.024 0.000 1.001 90 F HN -0.061 nan 8.300 nan 0.000 0.479 91 M N -0.164 119.437 119.600 0.001 0.000 2.132 91 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 91 M C 2.340 178.589 176.300 -0.084 0.000 1.065 91 M CA 1.374 56.594 55.300 -0.134 0.000 1.122 91 M CB -1.534 30.983 32.600 -0.138 0.000 1.365 91 M HN 0.147 nan 8.290 nan 0.000 0.411 92 R N -0.293 120.167 120.500 -0.067 0.000 2.073 92 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 92 R C 2.258 178.595 176.300 0.062 0.000 1.134 92 R CA 1.543 57.612 56.100 -0.052 0.000 0.952 92 R CB -0.508 29.756 30.300 -0.060 0.000 0.850 92 R HN 0.241 nan 8.270 nan 0.000 0.433 93 F N 0.941 120.912 119.950 0.036 0.000 2.091 93 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 93 F C 2.098 177.947 175.800 0.082 0.000 1.103 93 F CA 1.952 60.010 58.000 0.097 0.000 1.228 93 F CB -0.062 39.068 39.000 0.216 0.000 0.984 93 F HN 0.034 nan 8.300 nan 0.000 0.477 94 M N -0.808 118.961 119.600 0.283 0.000 2.156 94 M HA -0.209 4.270 4.480 -0.000 0.000 0.264 94 M C 2.311 178.583 176.300 -0.047 0.000 1.067 94 M CA 1.536 56.932 55.300 0.159 0.000 1.131 94 M CB -0.424 32.209 32.600 0.056 0.000 1.368 94 M HN 0.225 nan 8.290 nan 0.000 0.416 95 M N -0.326 119.206 119.600 -0.112 0.000 2.213 95 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 95 M C 2.330 178.561 176.300 -0.114 0.000 1.062 95 M CA 1.509 56.718 55.300 -0.151 0.000 1.105 95 M CB -0.334 32.179 32.600 -0.145 0.000 1.385 95 M HN 0.355 nan 8.290 nan 0.000 0.417 96 M N -0.201 119.333 119.600 -0.111 0.000 2.374 96 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 96 M C 0.956 177.182 176.300 -0.123 0.000 1.067 96 M CA 1.622 56.850 55.300 -0.120 0.000 1.103 96 M CB 0.068 32.576 32.600 -0.153 0.000 1.402 96 M HN 0.063 nan 8.290 nan 0.000 0.444 97 R N -0.440 119.991 120.500 -0.114 0.000 2.552 97 R HA 0.297 4.637 4.340 -0.000 0.000 0.314 97 R C 1.634 177.930 176.300 -0.007 0.000 1.041 97 R CA 0.226 56.285 56.100 -0.069 0.000 1.076 97 R CB 0.012 30.276 30.300 -0.061 0.000 1.290 97 R HN 0.322 nan 8.270 nan 0.000 0.563 98 A N 1.594 124.386 122.820 -0.046 0.000 1.917 98 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 98 A C 1.815 179.375 177.584 -0.040 0.000 1.182 98 A CA 1.512 53.514 52.037 -0.058 0.000 0.633 98 A CB -0.166 18.775 19.000 -0.099 0.000 0.819 98 A HN 0.383 nan 8.150 nan 0.000 0.448 99 E N -0.205 119.970 120.200 -0.043 0.000 2.118 99 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 99 E C 1.434 177.954 176.600 -0.134 0.000 0.992 99 E CA 1.259 57.639 56.400 -0.032 0.000 0.804 99 E CB -0.175 29.517 29.700 -0.015 0.000 0.741 99 E HN 0.585 nan 8.360 nan 0.000 0.458 100 N N -0.393 118.190 118.700 -0.196 0.000 2.494 100 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 100 N C 0.135 175.150 175.510 -0.826 0.000 1.076 100 N CA 0.599 53.410 53.050 -0.398 0.000 0.908 100 N CB 0.162 38.509 38.487 -0.234 0.000 0.967 100 N HN 0.100 nan 8.380 nan 0.000 0.449 101 F N 1.076 120.620 119.950 -0.677 0.000 2.942 101 F HA 0.137 4.663 4.527 -0.000 0.000 0.324 101 F C 0.367 175.864 175.800 -0.505 0.000 1.265 101 F CA -0.923 56.717 58.000 -0.601 0.000 1.255 101 F CB -0.301 38.530 39.000 -0.282 0.000 1.048 101 F HN -0.184 nan 8.300 nan 0.000 0.512 102 F N -0.178 119.822 119.950 0.083 0.000 2.213 102 F HA -0.323 4.204 4.527 -0.001 0.000 0.299 102 F C 1.775 177.529 175.800 -0.077 0.000 1.036 102 F CA 1.136 59.152 58.000 0.027 0.000 1.335 102 F CB -1.692 37.332 39.000 0.039 0.000 1.082 102 F HN 0.254 nan 8.300 nan 0.000 0.518 103 I N -2.526 118.079 120.570 0.058 0.000 3.904 103 I HA 0.289 4.459 4.170 -0.000 0.000 0.333 103 I C 0.201 176.348 176.117 0.050 0.000 1.361 103 I CA -0.039 61.234 61.300 -0.044 0.000 1.116 103 I CB 0.045 37.993 38.000 -0.087 0.000 1.028 103 I HN 0.020 nan 8.210 nan 0.000 0.398 104 L N 2.144 123.296 121.223 -0.118 0.000 2.322 104 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 104 L C 0.247 176.972 176.870 -0.241 0.000 1.036 104 L CA -0.627 53.971 54.840 -0.404 0.000 0.807 104 L CB 1.718 43.368 42.059 -0.682 0.000 1.226 104 L HN 0.265 nan 8.230 nan 0.000 0.433 105 R N 1.794 122.130 120.500 -0.275 0.000 2.441 105 R HA 0.195 4.535 4.340 -0.000 0.000 0.284 105 R C 0.954 177.151 176.300 -0.172 0.000 1.070 105 R CA -0.205 55.800 56.100 -0.157 0.000 1.047 105 R CB 0.913 31.134 30.300 -0.132 0.000 1.016 105 R HN 0.568 nan 8.270 nan 0.000 0.477 106 R N 1.617 122.052 120.500 -0.108 0.000 2.189 106 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 106 R C -0.003 176.240 176.300 -0.094 0.000 1.092 106 R CA 1.292 57.333 56.100 -0.098 0.000 0.989 106 R CB 0.148 30.412 30.300 -0.060 0.000 0.876 106 R HN 0.383 nan 8.270 nan 0.000 0.457 107 K N 0.023 120.372 120.400 -0.084 0.000 2.498 107 K HA 0.342 4.662 4.320 -0.000 0.000 0.254 107 K C -2.783 173.781 176.600 -0.060 0.000 0.933 107 K CA -2.145 54.104 56.287 -0.063 0.000 0.806 107 K CB 2.493 34.975 32.500 -0.030 0.000 1.301 107 K HN -0.235 nan 8.250 nan 0.000 0.432 108 P HA 0.126 nan 4.420 nan 0.000 0.276 108 P C -0.426 176.900 177.300 0.043 0.000 1.244 108 P CA -0.661 62.434 63.100 -0.009 0.000 0.801 108 P CB 0.585 32.303 31.700 0.030 0.000 1.006 109 V N 1.300 121.253 119.914 0.065 0.000 2.843 109 V HA -0.030 4.090 4.120 -0.000 0.000 0.305 109 V C 1.071 177.307 176.094 0.235 0.000 1.065 109 V CA -0.014 62.351 62.300 0.108 0.000 1.116 109 V CB -0.195 31.649 31.823 0.036 0.000 0.968 109 V HN 0.614 nan 8.190 nan 0.000 0.487 110 E N 2.572 122.875 120.200 0.171 0.000 2.529 110 E HA 0.234 4.584 4.350 -0.000 0.000 0.259 110 E C 1.117 177.798 176.600 0.135 0.000 0.966 110 E CA 0.898 57.377 56.400 0.131 0.000 0.937 110 E CB 0.148 29.895 29.700 0.079 0.000 0.923 110 E HN 1.029 nan 8.360 nan 0.000 0.468 111 G N 3.134 111.925 108.800 -0.015 0.000 2.176 111 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 111 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 111 G C -0.710 173.813 174.900 -0.629 0.000 0.986 111 G CA 0.248 45.175 45.100 -0.288 0.000 0.643 111 G HN 0.502 nan 8.290 nan 0.000 0.522 112 Y N -0.532 119.785 120.300 0.029 0.000 2.605 112 Y HA 0.569 5.119 4.550 -0.000 0.000 0.343 112 Y C 0.778 176.691 175.900 0.023 0.000 1.036 112 Y CA -0.892 57.228 58.100 0.032 0.000 1.065 112 Y CB 1.197 39.676 38.460 0.033 0.000 1.288 112 Y HN -0.049 nan 8.280 nan 0.000 0.481 113 D N 0.524 121.028 120.400 0.173 0.000 2.327 113 D HA 0.139 4.779 4.640 -0.000 0.000 0.205 113 D C -0.409 175.914 176.300 0.039 0.000 0.989 113 D CA 1.229 55.281 54.000 0.087 0.000 0.873 113 D CB 1.150 41.996 40.800 0.077 0.000 0.955 113 D HN 0.290 nan 8.370 nan 0.000 0.515 114 I N -0.269 120.340 120.570 0.064 0.000 2.785 114 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 114 I C -1.730 174.332 176.117 -0.092 0.000 1.446 114 I CA -0.281 60.983 61.300 -0.060 0.000 1.028 114 I CB 2.298 40.266 38.000 -0.053 0.000 1.349 114 I HN -0.376 nan 8.210 nan 0.000 0.438 115 S N 5.364 120.917 115.700 -0.244 0.000 2.536 115 S HA 0.742 5.212 4.470 -0.000 0.000 0.287 115 S C -1.220 173.134 174.600 -0.410 0.000 1.101 115 S CA -0.354 57.717 58.200 -0.215 0.000 0.950 115 S CB 1.230 64.355 63.200 -0.125 0.000 1.056 115 S HN 0.345 nan 8.310 nan 0.000 0.481 116 F N 1.736 121.603 119.950 -0.138 0.000 2.458 116 F HA 0.688 5.215 4.527 -0.001 0.000 0.330 116 F C -0.302 175.455 175.800 -0.072 0.000 1.082 116 F CA -0.907 57.010 58.000 -0.138 0.000 0.995 116 F CB 1.320 40.237 39.000 -0.138 0.000 1.170 116 F HN 0.301 nan 8.300 nan 0.000 0.478 117 L N 4.712 126.024 121.223 0.149 0.000 2.427 117 L HA 0.564 4.903 4.340 -0.000 0.000 0.264 117 L C -1.266 175.742 176.870 0.229 0.000 0.989 117 L CA -0.287 54.636 54.840 0.139 0.000 0.865 117 L CB 0.640 42.760 42.059 0.101 0.000 1.209 117 L HN 0.435 nan 8.230 nan 0.000 0.430 118 I N 4.290 124.989 120.570 0.215 0.000 2.339 118 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 118 I C 0.551 176.820 176.117 0.253 0.000 0.994 118 I CA -0.354 61.135 61.300 0.315 0.000 1.191 118 I CB 1.760 39.849 38.000 0.148 0.000 1.343 118 I HN 0.677 nan 8.210 nan 0.000 0.458 119 T N 1.249 115.968 114.554 0.275 0.000 2.937 119 T HA 0.219 4.569 4.350 -0.000 0.000 0.283 119 T C 1.187 175.835 174.700 -0.087 0.000 1.012 119 T CA -0.847 61.258 62.100 0.008 0.000 0.997 119 T CB 1.303 70.148 68.868 -0.039 0.000 1.136 119 T HN 0.653 nan 8.240 nan 0.000 0.551 120 N N 0.419 118.984 118.700 -0.224 0.000 2.223 120 N HA -0.138 4.601 4.740 -0.000 0.000 0.185 120 N C 1.490 176.770 175.510 -0.383 0.000 1.016 120 N CA 1.332 54.188 53.050 -0.323 0.000 0.863 120 N CB -0.713 37.508 38.487 -0.443 0.000 0.983 120 N HN 0.650 nan 8.380 nan 0.000 0.429 121 F N 1.163 121.015 119.950 -0.163 0.000 2.171 121 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 121 F C 2.376 178.085 175.800 -0.151 0.000 1.090 121 F CA 1.190 59.080 58.000 -0.183 0.000 1.293 121 F CB -0.548 38.305 39.000 -0.245 0.000 1.013 121 F HN 0.155 nan 8.300 nan 0.000 0.486 122 H N -0.942 118.173 119.070 0.075 0.000 2.333 122 H HA -0.109 4.447 4.556 -0.000 0.000 0.302 122 H C 2.332 177.627 175.328 -0.054 0.000 1.075 122 H CA 1.597 57.639 56.048 -0.010 0.000 1.348 122 H CB -0.338 29.433 29.762 0.016 0.000 1.393 122 H HN 0.214 nan 8.280 nan 0.000 0.509 123 T N -1.198 113.394 114.554 0.064 0.000 3.072 123 T HA -0.048 4.301 4.350 -0.000 0.000 0.266 123 T C 1.571 176.250 174.700 -0.034 0.000 1.127 123 T CA 0.904 63.008 62.100 0.007 0.000 1.107 123 T CB 0.101 68.968 68.868 -0.001 0.000 0.910 123 T HN 0.409 nan 8.240 nan 0.000 0.513 124 E N 1.303 121.471 120.200 -0.053 0.000 2.102 124 E HA -0.040 4.309 4.350 -0.000 0.000 0.190 124 E C 2.354 178.903 176.600 -0.084 0.000 0.971 124 E CA 0.710 57.070 56.400 -0.067 0.000 0.821 124 E CB 0.065 29.723 29.700 -0.070 0.000 0.777 124 E HN 0.780 nan 8.360 nan 0.000 0.460 125 Q N -0.105 119.648 119.800 -0.079 0.000 2.319 125 Q HA 0.163 4.503 4.340 -0.000 0.000 0.202 125 Q C 0.180 176.058 176.000 -0.204 0.000 0.896 125 Q CA 0.177 55.902 55.803 -0.130 0.000 0.942 125 Q CB 0.533 29.209 28.738 -0.105 0.000 1.083 125 Q HN 0.117 nan 8.270 nan 0.000 0.510 126 M N 0.964 120.447 119.600 -0.195 0.000 2.378 126 M HA 0.349 4.829 4.480 -0.000 0.000 0.289 126 M C -1.592 174.589 176.300 -0.197 0.000 1.136 126 M CA -0.864 54.294 55.300 -0.236 0.000 0.917 126 M CB 2.396 34.912 32.600 -0.140 0.000 1.669 126 M HN -0.013 nan 8.290 nan 0.000 0.461 127 Y N 2.750 122.992 120.300 -0.096 0.000 2.745 127 Y HA -0.087 4.463 4.550 -0.000 0.000 0.335 127 Y C 1.589 177.380 175.900 -0.182 0.000 1.212 127 Y CA 0.110 58.135 58.100 -0.126 0.000 1.535 127 Y CB 0.191 38.480 38.460 -0.284 0.000 1.220 127 Y HN 0.638 nan 8.280 nan 0.000 0.531 128 K N 2.563 123.026 120.400 0.105 0.000 2.218 128 K HA -0.269 4.051 4.320 -0.000 0.000 0.205 128 K C 1.364 178.000 176.600 0.059 0.000 1.046 128 K CA 2.069 58.396 56.287 0.066 0.000 0.933 128 K CB -0.374 32.178 32.500 0.086 0.000 0.728 128 K HN 0.855 nan 8.250 nan 0.000 0.454 129 H N 0.340 119.462 119.070 0.086 0.000 2.495 129 H HA 0.145 4.700 4.556 -0.000 0.000 0.287 129 H C 1.169 176.534 175.328 0.061 0.000 1.033 129 H CA 0.499 56.577 56.048 0.050 0.000 1.307 129 H CB 0.004 29.779 29.762 0.022 0.000 1.401 129 H HN 0.130 nan 8.280 nan 0.000 0.555 130 K N 0.869 121.006 120.400 -0.437 0.000 2.167 130 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 130 K C 2.488 179.075 176.600 -0.022 0.000 1.052 130 K CA 0.211 56.375 56.287 -0.204 0.000 0.956 130 K CB 0.118 32.504 32.500 -0.189 0.000 0.735 130 K HN 0.318 nan 8.250 nan 0.000 0.451 131 L N 0.630 121.835 121.223 -0.029 0.000 2.093 131 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 131 L C 2.389 179.282 176.870 0.038 0.000 1.085 131 L CA 0.634 55.481 54.840 0.011 0.000 0.755 131 L CB -0.508 41.535 42.059 -0.026 0.000 0.904 131 L HN -0.134 nan 8.230 nan 0.000 0.435 132 V N -0.035 119.892 119.914 0.021 0.000 2.295 132 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 132 V C 2.125 178.235 176.094 0.027 0.000 1.049 132 V CA 2.040 64.348 62.300 0.013 0.000 1.024 132 V CB -0.487 31.355 31.823 0.032 0.000 0.648 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 D N -0.537 119.896 120.400 0.055 0.000 2.104 133 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 133 D C 1.857 178.212 176.300 0.093 0.000 0.994 133 D CA 1.438 55.477 54.000 0.065 0.000 0.830 133 D CB -0.425 40.411 40.800 0.062 0.000 0.959 133 D HN 0.441 nan 8.370 nan 0.000 0.452 134 F N 1.282 121.233 119.950 0.003 0.000 2.091 134 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 134 F C 2.160 177.989 175.800 0.048 0.000 1.103 134 F CA 1.184 59.216 58.000 0.054 0.000 1.228 134 F CB -0.289 38.713 39.000 0.002 0.000 0.984 134 F HN -0.179 nan 8.300 nan 0.000 0.477 135 V N 0.703 120.581 119.914 -0.060 0.000 2.343 135 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 135 V C 2.434 178.460 176.094 -0.114 0.000 1.051 135 V CA 1.631 63.778 62.300 -0.255 0.000 1.036 135 V CB -0.684 30.963 31.823 -0.294 0.000 0.654 135 V HN 0.347 nan 8.190 nan 0.000 0.451 136 I N 0.004 120.538 120.570 -0.059 0.000 2.315 136 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 136 I C 2.413 178.528 176.117 -0.004 0.000 1.117 136 I CA 1.996 63.279 61.300 -0.029 0.000 1.404 136 I CB -1.479 36.512 38.000 -0.016 0.000 1.071 136 I HN 0.468 nan 8.210 nan 0.000 0.419 137 H N 0.864 119.872 119.070 -0.103 0.000 2.353 137 H HA -0.256 4.300 4.556 -0.000 0.000 0.300 137 H C 2.164 177.428 175.328 -0.107 0.000 1.090 137 H CA 1.950 57.938 56.048 -0.101 0.000 1.327 137 H CB -0.490 29.200 29.762 -0.119 0.000 1.383 137 H HN 0.187 nan 8.280 nan 0.000 0.508 138 F N 0.482 120.168 119.950 -0.441 0.000 2.095 138 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 138 F C 2.358 178.041 175.800 -0.194 0.000 1.104 138 F CA 1.861 59.625 58.000 -0.393 0.000 1.232 138 F CB -0.355 38.394 39.000 -0.419 0.000 0.987 138 F HN 0.203 nan 8.300 nan 0.000 0.475 139 M N -0.018 119.595 119.600 0.023 0.000 2.108 139 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 139 M C 2.078 178.319 176.300 -0.098 0.000 1.066 139 M CA 2.129 57.421 55.300 -0.013 0.000 1.107 139 M CB -0.550 32.079 32.600 0.048 0.000 1.356 139 M HN 0.218 nan 8.290 nan 0.000 0.406 140 E N -0.310 119.819 120.200 -0.118 0.000 2.072 140 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 140 E C 2.019 178.519 176.600 -0.166 0.000 0.982 140 E CA 0.805 57.139 56.400 -0.109 0.000 0.803 140 E CB -0.004 29.642 29.700 -0.089 0.000 0.755 140 E HN 0.405 nan 8.360 nan 0.000 0.453 141 E N 0.875 120.900 120.200 -0.292 0.000 2.150 141 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 141 E C 2.333 178.829 176.600 -0.175 0.000 0.985 141 E CA 0.758 56.999 56.400 -0.265 0.000 0.814 141 E CB -0.214 29.246 29.700 -0.400 0.000 0.752 141 E HN 0.496 nan 8.360 nan 0.000 0.466 142 I N -0.694 119.719 120.570 -0.262 0.000 2.394 142 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 142 I C 1.458 177.551 176.117 -0.040 0.000 1.136 142 I CA 1.345 62.565 61.300 -0.134 0.000 1.425 142 I CB -0.303 37.467 38.000 -0.384 0.000 1.079 142 I HN -0.228 nan 8.210 nan 0.000 0.425 143 D N 2.082 122.440 120.400 -0.071 0.000 2.117 143 D HA -0.124 4.515 4.640 -0.000 0.000 0.198 143 D C 2.196 178.476 176.300 -0.032 0.000 0.982 143 D CA 1.294 55.275 54.000 -0.032 0.000 0.828 143 D CB -0.118 40.668 40.800 -0.023 0.000 0.967 143 D HN 0.463 nan 8.370 nan 0.000 0.464 144 K N 0.342 120.713 120.400 -0.048 0.000 2.057 144 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 144 K C 2.030 178.599 176.600 -0.053 0.000 1.049 144 K CA 0.970 57.230 56.287 -0.045 0.000 0.931 144 K CB 0.001 32.471 32.500 -0.050 0.000 0.714 144 K HN -0.035 nan 8.250 nan 0.000 0.440 145 E N 1.573 121.739 120.200 -0.057 0.000 2.077 145 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 145 E C 1.729 178.254 176.600 -0.125 0.000 0.989 145 E CA 1.200 57.535 56.400 -0.108 0.000 0.800 145 E CB -0.201 29.422 29.700 -0.127 0.000 0.746 145 E HN 0.240 nan 8.360 nan 0.000 0.452 146 I N 0.073 120.608 120.570 -0.059 0.000 2.286 146 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 146 I C 2.259 178.347 176.117 -0.049 0.000 1.115 146 I CA 1.074 62.348 61.300 -0.044 0.000 1.392 146 I CB -0.223 37.786 38.000 0.016 0.000 1.065 146 I HN 0.075 nan 8.210 nan 0.000 0.418 147 S N 0.106 115.781 115.700 -0.043 0.000 2.368 147 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 147 S C 1.922 176.493 174.600 -0.048 0.000 1.029 147 S CA 1.062 59.240 58.200 -0.037 0.000 0.988 147 S CB -0.128 63.054 63.200 -0.030 0.000 0.838 147 S HN 0.383 nan 8.310 nan 0.000 0.462 148 E N 1.167 121.330 120.200 -0.062 0.000 2.106 148 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 148 E C 2.010 178.562 176.600 -0.080 0.000 0.984 148 E CA 0.876 57.235 56.400 -0.068 0.000 0.806 148 E CB -0.326 29.326 29.700 -0.079 0.000 0.750 148 E HN 0.557 nan 8.360 nan 0.000 0.458 149 M N 0.358 119.895 119.600 -0.105 0.000 2.117 149 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 149 M C 2.405 178.662 176.300 -0.072 0.000 1.065 149 M CA 1.340 56.574 55.300 -0.111 0.000 1.114 149 M CB -0.324 32.186 32.600 -0.150 0.000 1.361 149 M HN -0.070 nan 8.290 nan 0.000 0.408 150 K N 1.181 121.547 120.400 -0.056 0.000 2.103 150 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 150 K C 1.745 178.324 176.600 -0.034 0.000 1.048 150 K CA 1.238 57.503 56.287 -0.038 0.000 0.930 150 K CB -0.092 32.391 32.500 -0.029 0.000 0.716 150 K HN 0.322 nan 8.250 nan 0.000 0.444 151 L N 0.214 121.415 121.223 -0.037 0.000 2.156 151 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 151 L C 2.394 179.245 176.870 -0.031 0.000 1.095 151 L CA 0.734 55.556 54.840 -0.030 0.000 0.770 151 L CB -0.222 41.819 42.059 -0.029 0.000 0.914 151 L HN 0.154 nan 8.230 nan 0.000 0.439 152 S N -0.384 115.291 115.700 -0.041 0.000 2.355 152 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 152 S C 2.054 176.633 174.600 -0.035 0.000 1.031 152 S CA 1.022 59.197 58.200 -0.041 0.000 0.993 152 S CB -0.094 63.072 63.200 -0.056 0.000 0.859 152 S HN 0.134 nan 8.310 nan 0.000 0.453 153 V N 2.452 122.344 119.914 -0.037 0.000 2.295 153 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 153 V C 1.939 178.020 176.094 -0.022 0.000 1.049 153 V CA 1.913 64.195 62.300 -0.030 0.000 1.024 153 V CB -0.952 30.853 31.823 -0.030 0.000 0.648 153 V HN 0.420 nan 8.190 nan 0.000 0.447 154 N N 0.212 118.900 118.700 -0.021 0.000 2.142 154 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 154 N C 1.889 177.392 175.510 -0.012 0.000 1.023 154 N CA 1.444 54.486 53.050 -0.015 0.000 0.852 154 N CB -0.467 38.011 38.487 -0.014 0.000 0.998 154 N HN 0.458 nan 8.380 nan 0.000 0.424 155 A N 1.872 124.683 122.820 -0.014 0.000 1.865 155 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 155 A C 2.094 179.674 177.584 -0.007 0.000 1.191 155 A CA 1.961 53.992 52.037 -0.010 0.000 0.623 155 A CB -0.715 18.277 19.000 -0.013 0.000 0.826 155 A HN 0.469 nan 8.150 nan 0.000 0.444 156 R N -0.457 120.037 120.500 -0.010 0.000 2.096 156 R HA 0.059 4.399 4.340 -0.000 0.000 0.235 156 R C 2.144 178.443 176.300 -0.002 0.000 1.127 156 R CA 1.490 57.586 56.100 -0.007 0.000 0.968 156 R CB -0.686 29.607 30.300 -0.011 0.000 0.861 156 R HN 0.329 nan 8.270 nan 0.000 0.440 157 A N 1.966 124.783 122.820 -0.006 0.000 1.902 157 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 157 A C 2.343 179.930 177.584 0.005 0.000 1.181 157 A CA 1.495 53.529 52.037 -0.004 0.000 0.623 157 A CB -0.612 18.383 19.000 -0.009 0.000 0.818 157 A HN 0.475 nan 8.150 nan 0.000 0.443 158 R N -0.188 120.316 120.500 0.006 0.000 2.073 158 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 158 R C 1.924 178.238 176.300 0.023 0.000 1.134 158 R CA 1.882 57.990 56.100 0.014 0.000 0.952 158 R CB -0.420 29.886 30.300 0.010 0.000 0.850 158 R HN 0.534 nan 8.270 nan 0.000 0.433 159 I N 0.235 120.816 120.570 0.019 0.000 2.286 159 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 159 I C 2.185 178.325 176.117 0.039 0.000 1.115 159 I CA 0.936 62.251 61.300 0.025 0.000 1.392 159 I CB -0.121 37.889 38.000 0.016 0.000 1.065 159 I HN 0.093 nan 8.210 nan 0.000 0.418 160 V N 0.936 120.870 119.914 0.033 0.000 2.515 160 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 160 V C 2.606 178.744 176.094 0.073 0.000 1.058 160 V CA 1.902 64.228 62.300 0.044 0.000 1.064 160 V CB -0.648 31.184 31.823 0.015 0.000 0.675 160 V HN 0.481 nan 8.190 nan 0.000 0.461 161 A N -0.490 122.367 122.820 0.062 0.000 1.929 161 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 161 A C 2.140 179.809 177.584 0.141 0.000 1.176 161 A CA 1.387 53.478 52.037 0.090 0.000 0.628 161 A CB -0.290 18.742 19.000 0.055 0.000 0.816 161 A HN 0.612 nan 8.150 nan 0.000 0.444 162 E N -0.564 119.696 120.200 0.100 0.000 2.072 162 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 162 E C 1.986 178.649 176.600 0.104 0.000 0.982 162 E CA 1.112 57.569 56.400 0.094 0.000 0.803 162 E CB -0.119 29.616 29.700 0.058 0.000 0.755 162 E HN 0.633 nan 8.360 nan 0.000 0.453 163 E N 0.767 121.027 120.200 0.100 0.000 2.085 163 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 163 E C 1.612 178.271 176.600 0.099 0.000 0.994 163 E CA 1.083 57.532 56.400 0.081 0.000 0.801 163 E CB -0.255 29.492 29.700 0.078 0.000 0.743 163 E HN 0.201 nan 8.360 nan 0.000 0.453 164 F N -0.252 119.709 119.950 0.018 0.000 2.084 164 F HA -0.131 4.396 4.527 -0.000 0.000 0.296 164 F C 1.846 177.701 175.800 0.093 0.000 1.111 164 F CA 0.964 58.976 58.000 0.020 0.000 1.224 164 F CB -0.296 38.742 39.000 0.063 0.000 0.991 164 F HN 0.088 nan 8.300 nan 0.000 0.471 165 L N 1.261 122.692 121.223 0.347 0.000 2.042 165 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 165 L C 2.400 179.414 176.870 0.240 0.000 1.076 165 L CA 2.184 57.244 54.840 0.366 0.000 0.749 165 L CB -1.570 40.640 42.059 0.252 0.000 0.893 165 L HN 0.310 nan 8.230 nan 0.000 0.432 166 K N -1.503 118.962 120.400 0.108 0.000 2.442 166 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 166 K C 1.388 177.984 176.600 -0.006 0.000 1.042 166 K CA 0.999 57.319 56.287 0.055 0.000 0.958 166 K CB -0.225 32.294 32.500 0.032 0.000 0.766 166 K HN 0.280 nan 8.250 nan 0.000 0.474 167 N N 0.073 118.705 118.700 -0.113 0.000 2.463 167 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 167 N C -0.113 175.228 175.510 -0.281 0.000 1.078 167 N CA 0.267 53.172 53.050 -0.241 0.000 0.902 167 N CB 0.048 38.301 38.487 -0.391 0.000 0.970 167 N HN 0.066 nan 8.380 nan 0.000 0.451 168 F N 0.000 119.861 119.950 -0.148 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.930 58.000 -0.117 0.000 1.383 168 F CB 0.000 38.941 39.000 -0.098 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574