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 3hw7_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N -0.443 114.135 114.554 0.039 0.000 3.014 2 T HA 0.331 4.682 4.350 0.000 0.000 0.250 2 T C 0.428 175.171 174.700 0.072 0.000 1.060 2 T CA 1.346 63.476 62.100 0.050 0.000 1.040 2 T CB -0.411 68.482 68.868 0.042 0.000 0.971 2 T HN 0.581 nan 8.240 nan 0.000 0.497 3 K N 0.558 121.006 120.400 0.079 0.000 2.464 3 K HA 0.765 5.086 4.320 0.000 0.000 0.253 3 K C -1.480 175.196 176.600 0.127 0.000 0.933 3 K CA -0.782 55.576 56.287 0.118 0.000 0.801 3 K CB 2.396 34.959 32.500 0.105 0.000 1.271 3 K HN 0.144 nan 8.250 nan 0.000 0.430 4 A N 1.285 124.229 122.820 0.207 0.000 2.566 4 A HA 0.872 5.192 4.320 0.000 0.000 0.292 4 A C -1.701 176.090 177.584 0.346 0.000 1.112 4 A CA -0.736 51.412 52.037 0.184 0.000 0.707 4 A CB 2.023 21.034 19.000 0.018 0.000 1.302 4 A HN 0.411 nan 8.150 nan 0.000 0.409 5 V N -0.781 119.276 119.914 0.238 0.000 3.087 5 V HA 0.695 4.815 4.120 0.000 0.000 0.306 5 V C -1.527 174.652 176.094 0.142 0.000 1.187 5 V CA -0.296 62.105 62.300 0.169 0.000 0.999 5 V CB 1.837 33.684 31.823 0.039 0.000 1.049 5 V HN 1.730 nan 8.190 nan 0.000 0.431 6 C N 5.061 124.424 119.300 0.105 0.000 2.551 6 C HA 0.771 5.231 4.460 0.000 0.000 0.332 6 C C -0.918 174.080 174.990 0.013 0.000 1.139 6 C CA -0.320 58.761 59.018 0.105 0.000 1.328 6 C CB 0.875 28.777 27.740 0.269 0.000 1.903 6 C HN 0.818 nan 8.230 nan 0.000 0.459 7 V N 7.621 127.538 119.914 0.004 0.000 2.333 7 V HA 0.348 4.468 4.120 0.000 0.000 0.274 7 V C 0.107 176.203 176.094 0.004 0.000 1.028 7 V CA -0.240 62.056 62.300 -0.008 0.000 0.851 7 V CB 1.115 32.932 31.823 -0.010 0.000 1.000 7 V HN 0.741 nan 8.190 nan 0.000 0.456 8 L N 6.028 127.257 121.223 0.010 0.000 2.319 8 L HA 0.492 4.832 4.340 0.000 0.000 0.280 8 L C 0.236 177.102 176.870 -0.007 0.000 1.099 8 L CA 0.134 54.980 54.840 0.009 0.000 0.828 8 L CB 0.356 42.433 42.059 0.030 0.000 1.150 8 L HN 0.571 nan 8.230 nan 0.000 0.442 9 K N 1.911 122.302 120.400 -0.014 0.000 2.469 9 K HA 0.808 5.128 4.320 0.000 0.000 0.254 9 K C -0.295 176.290 176.600 -0.024 0.000 0.939 9 K CA -0.702 55.575 56.287 -0.018 0.000 0.812 9 K CB 2.666 35.158 32.500 -0.014 0.000 1.301 9 K HN 0.703 nan 8.250 nan 0.000 0.433 10 G N 0.008 108.794 108.800 -0.023 0.000 2.815 10 G HA2 0.130 4.090 3.960 0.000 0.000 0.305 10 G HA3 0.130 4.090 3.960 0.000 0.000 0.305 10 G C -0.516 174.374 174.900 -0.017 0.000 1.277 10 G CA -0.461 44.625 45.100 -0.024 0.000 0.795 10 G HN 0.647 nan 8.290 nan 0.000 0.528 11 D N -0.621 119.770 120.400 -0.014 0.000 2.347 11 D HA 0.206 4.846 4.640 0.000 0.000 0.213 11 D C 1.183 177.478 176.300 -0.007 0.000 0.985 11 D CA 0.922 54.917 54.000 -0.008 0.000 0.879 11 D CB 0.087 40.884 40.800 -0.005 0.000 0.919 11 D HN 0.585 nan 8.370 nan 0.000 0.526 12 G N 0.771 109.565 108.800 -0.010 0.000 2.857 12 G HA2 0.416 4.376 3.960 0.000 0.000 0.217 12 G HA3 0.416 4.376 3.960 0.000 0.000 0.217 12 G C -1.644 173.248 174.900 -0.013 0.000 1.357 12 G CA -0.658 44.437 45.100 -0.008 0.000 1.033 12 G HN -0.026 nan 8.290 nan 0.000 0.571 13 P HA 0.113 nan 4.420 nan 0.000 0.241 13 P C 0.248 177.530 177.300 -0.030 0.000 1.191 13 P CA 0.088 63.177 63.100 -0.019 0.000 0.771 13 P CB 0.209 31.899 31.700 -0.017 0.000 0.929 14 V N 1.468 121.359 119.914 -0.038 0.000 2.488 14 V HA 0.146 4.266 4.120 0.000 0.000 0.277 14 V C 0.402 176.470 176.094 -0.043 0.000 1.046 14 V CA 0.215 62.482 62.300 -0.055 0.000 0.986 14 V CB 0.670 32.447 31.823 -0.078 0.000 0.989 14 V HN 0.135 nan 8.190 nan 0.000 0.475 15 Q N 2.355 122.129 119.800 -0.043 0.000 2.456 15 Q HA 0.794 5.134 4.340 0.000 0.000 0.284 15 Q C -0.281 175.700 176.000 -0.031 0.000 1.061 15 Q CA -0.736 55.049 55.803 -0.030 0.000 0.799 15 Q CB 2.958 31.682 28.738 -0.023 0.000 1.445 15 Q HN 0.905 nan 8.270 nan 0.000 0.411 16 G N 0.046 108.834 108.800 -0.019 0.000 2.601 16 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 16 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 16 G C -1.508 173.382 174.900 -0.017 0.000 1.456 16 G CA -0.385 44.704 45.100 -0.019 0.000 0.804 16 G HN 0.309 nan 8.290 nan 0.000 0.499 17 T N 1.432 115.967 114.554 -0.031 0.000 2.841 17 T HA 0.572 4.922 4.350 0.000 0.000 0.285 17 T C -0.408 174.214 174.700 -0.129 0.000 0.991 17 T CA -0.394 61.657 62.100 -0.082 0.000 0.966 17 T CB 1.109 69.938 68.868 -0.066 0.000 0.962 17 T HN 0.395 nan 8.240 nan 0.000 0.438 18 I N 3.651 124.106 120.570 -0.191 0.000 2.433 18 I HA 0.400 4.570 4.170 0.000 0.000 0.292 18 I C 0.129 175.954 176.117 -0.487 0.000 1.001 18 I CA -0.771 60.381 61.300 -0.247 0.000 1.119 18 I CB 1.460 39.394 38.000 -0.110 0.000 1.289 18 I HN 0.610 nan 8.210 nan 0.000 0.438 19 H N 5.551 124.435 119.070 -0.309 0.000 2.529 19 H HA 0.588 5.144 4.556 0.000 0.000 0.348 19 H C -1.249 173.821 175.328 -0.431 0.000 1.152 19 H CA -0.325 55.605 56.048 -0.197 0.000 1.202 19 H CB 2.273 31.995 29.762 -0.066 0.000 1.562 19 H HN 0.285 nan 8.280 nan 0.000 0.515 20 F N 0.374 120.419 119.950 0.158 0.000 2.565 20 F HA 0.309 4.837 4.527 0.000 0.000 0.313 20 F C 0.210 176.064 175.800 0.091 0.000 1.091 20 F CA -0.749 57.315 58.000 0.105 0.000 0.915 20 F CB 2.289 41.331 39.000 0.069 0.000 1.208 20 F HN 0.440 nan 8.300 nan 0.000 0.453 21 E N 1.403 121.744 120.200 0.235 0.000 2.278 21 E HA 0.693 5.043 4.350 0.000 0.000 0.272 21 E C -1.423 175.252 176.600 0.124 0.000 0.890 21 E CA -0.942 55.547 56.400 0.149 0.000 0.770 21 E CB 1.777 31.534 29.700 0.094 0.000 1.212 21 E HN 0.788 nan 8.360 nan 0.000 0.415 22 A N 5.431 128.312 122.820 0.101 0.000 2.457 22 A HA 0.240 4.560 4.320 0.000 0.000 0.298 22 A C -0.351 177.268 177.584 0.058 0.000 1.288 22 A CA 0.042 52.126 52.037 0.078 0.000 0.956 22 A CB 0.079 19.118 19.000 0.065 0.000 1.135 22 A HN 0.421 nan 8.150 nan 0.000 0.535 23 K N 2.527 122.959 120.400 0.053 0.000 2.450 23 K HA 0.521 4.841 4.320 0.000 0.000 0.257 23 K C 0.876 177.495 176.600 0.032 0.000 0.953 23 K CA 0.361 56.671 56.287 0.039 0.000 0.844 23 K CB 1.765 34.287 32.500 0.035 0.000 1.103 23 K HN 1.208 nan 8.250 nan 0.000 0.429 24 G N 3.510 112.325 108.800 0.026 0.000 2.583 24 G HA2 -0.311 3.649 3.960 0.000 0.000 0.292 24 G HA3 -0.311 3.649 3.960 0.000 0.000 0.292 24 G C 0.115 175.029 174.900 0.023 0.000 1.203 24 G CA 0.320 45.432 45.100 0.021 0.000 0.987 24 G HN 0.694 nan 8.290 nan 0.000 0.554 25 D N 0.892 121.303 120.400 0.018 0.000 2.363 25 D HA 0.284 4.924 4.640 0.000 0.000 0.214 25 D C 0.987 177.298 176.300 0.018 0.000 1.093 25 D CA 1.080 55.091 54.000 0.017 0.000 0.837 25 D CB 0.685 41.490 40.800 0.008 0.000 0.948 25 D HN 0.377 nan 8.370 nan 0.000 0.507 26 T N -0.208 114.361 114.554 0.025 0.000 2.938 26 T HA 0.476 4.826 4.350 0.000 0.000 0.285 26 T C -0.738 173.996 174.700 0.057 0.000 1.028 26 T CA -0.550 61.569 62.100 0.031 0.000 1.005 26 T CB 1.968 70.851 68.868 0.025 0.000 1.157 26 T HN -0.325 nan 8.240 nan 0.000 0.550 27 V N 2.536 122.496 119.914 0.077 0.000 2.448 27 V HA 0.495 4.615 4.120 0.000 0.000 0.295 27 V C -0.326 175.840 176.094 0.120 0.000 1.025 27 V CA -0.755 61.618 62.300 0.121 0.000 0.859 27 V CB 1.635 33.560 31.823 0.169 0.000 0.988 27 V HN 0.689 nan 8.190 nan 0.000 0.431 28 V N 5.830 125.811 119.914 0.110 0.000 2.383 28 V HA 0.405 4.525 4.120 0.000 0.000 0.275 28 V C -0.081 176.052 176.094 0.065 0.000 1.036 28 V CA -0.410 61.935 62.300 0.076 0.000 0.889 28 V CB 1.702 33.554 31.823 0.049 0.000 0.985 28 V HN 0.627 nan 8.190 nan 0.000 0.459 29 V N 5.146 125.076 119.914 0.027 0.000 2.357 29 V HA 0.687 4.807 4.120 0.000 0.000 0.284 29 V C 0.263 176.305 176.094 -0.085 0.000 1.018 29 V CA -0.267 61.976 62.300 -0.095 0.000 0.841 29 V CB 1.595 33.421 31.823 0.006 0.000 0.991 29 V HN 1.047 nan 8.190 nan 0.000 0.437 30 T N 1.093 115.569 114.554 -0.129 0.000 2.838 30 T HA 1.004 5.354 4.350 0.000 0.000 0.292 30 T C 0.018 174.690 174.700 -0.048 0.000 1.113 30 T CA -0.147 61.915 62.100 -0.063 0.000 1.008 30 T CB 2.260 71.113 68.868 -0.026 0.000 1.259 30 T HN 1.631 nan 8.240 nan 0.000 0.520 31 G N 0.290 109.080 108.800 -0.018 0.000 2.270 31 G HA2 0.462 4.422 3.960 0.000 0.000 0.268 31 G HA3 0.462 4.422 3.960 0.000 0.000 0.268 31 G C -0.747 174.124 174.900 -0.048 0.000 1.312 31 G CA 0.059 45.166 45.100 0.013 0.000 1.050 31 G HN 2.160 nan 8.290 nan 0.000 0.474 32 S N -1.430 114.237 115.700 -0.055 0.000 2.547 32 S HA 0.788 5.258 4.470 0.000 0.000 0.270 32 S C -1.232 173.318 174.600 -0.083 0.000 1.150 32 S CA -0.698 57.453 58.200 -0.081 0.000 0.850 32 S CB 1.915 65.084 63.200 -0.051 0.000 1.118 32 S HN 1.266 nan 8.310 nan 0.000 0.461 33 I N 2.054 122.559 120.570 -0.109 0.000 2.533 33 I HA 0.550 4.720 4.170 0.000 0.000 0.290 33 I C 0.101 176.162 176.117 -0.094 0.000 1.056 33 I CA -0.448 60.793 61.300 -0.099 0.000 1.057 33 I CB 2.607 40.526 38.000 -0.134 0.000 1.240 33 I HN 0.961 nan 8.210 nan 0.000 0.423 34 T N 0.666 115.176 114.554 -0.073 0.000 2.949 34 T HA 0.692 5.042 4.350 0.000 0.000 0.287 34 T C 0.845 175.502 174.700 -0.072 0.000 1.034 34 T CA -0.118 61.943 62.100 -0.065 0.000 1.018 34 T CB 1.703 70.546 68.868 -0.042 0.000 1.135 34 T HN 1.114 nan 8.240 nan 0.000 0.532 35 G N 0.150 108.915 108.800 -0.060 0.000 2.148 35 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 35 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 35 G C -0.103 174.753 174.900 -0.073 0.000 0.981 35 G CA 0.223 45.291 45.100 -0.053 0.000 0.670 35 G HN 0.840 nan 8.290 nan 0.000 0.528 36 L N 1.190 122.346 121.223 -0.111 0.000 2.421 36 L HA 0.587 4.927 4.340 0.000 0.000 0.263 36 L C 1.553 178.405 176.870 -0.030 0.000 1.122 36 L CA -0.283 54.449 54.840 -0.180 0.000 0.804 36 L CB 1.016 42.852 42.059 -0.372 0.000 1.150 36 L HN 0.347 nan 8.230 nan 0.000 0.457 37 T N -1.783 112.817 114.554 0.076 0.000 2.918 37 T HA 0.116 4.467 4.350 0.000 0.000 0.302 37 T C 0.044 174.881 174.700 0.228 0.000 1.045 37 T CA -0.755 61.438 62.100 0.155 0.000 1.114 37 T CB 0.913 69.885 68.868 0.173 0.000 0.965 37 T HN 0.615 nan 8.240 nan 0.000 0.540 38 E N 0.882 121.152 120.200 0.117 0.000 2.481 38 E HA 0.385 4.735 4.350 0.000 0.000 0.263 38 E C 0.863 177.509 176.600 0.077 0.000 0.992 38 E CA 1.039 57.491 56.400 0.088 0.000 0.938 38 E CB -0.375 29.350 29.700 0.042 0.000 0.933 38 E HN 1.169 nan 8.360 nan 0.000 0.453 39 G N 3.487 112.321 108.800 0.057 0.000 2.549 39 G HA2 -0.174 3.786 3.960 0.000 0.000 0.404 39 G HA3 -0.174 3.786 3.960 0.000 0.000 0.404 39 G C -1.203 173.678 174.900 -0.032 0.000 1.292 39 G CA -0.437 44.658 45.100 -0.009 0.000 0.935 39 G HN 0.616 nan 8.290 nan 0.000 0.512 40 D N 0.627 120.962 120.400 -0.109 0.000 2.372 40 D HA 0.592 5.232 4.640 0.000 0.000 0.243 40 D C 0.211 176.323 176.300 -0.313 0.000 1.121 40 D CA 0.689 54.632 54.000 -0.095 0.000 0.898 40 D CB 0.670 41.443 40.800 -0.045 0.000 1.202 40 D HN 0.518 nan 8.370 nan 0.000 0.428 41 H N -0.867 118.226 119.070 0.038 0.000 2.934 41 H HA 0.462 5.019 4.556 0.001 0.000 0.340 41 H C 0.461 175.850 175.328 0.101 0.000 1.008 41 H CA -0.775 55.318 56.048 0.075 0.000 1.317 41 H CB 1.590 31.385 29.762 0.055 0.000 1.670 41 H HN 0.419 nan 8.280 nan 0.000 0.516 42 G N 1.835 110.763 108.800 0.213 0.000 2.368 42 G HA2 0.170 4.130 3.960 0.000 0.000 0.233 42 G HA3 0.170 4.130 3.960 0.000 0.000 0.233 42 G C -0.917 174.005 174.900 0.037 0.000 1.267 42 G CA 0.284 45.439 45.100 0.092 0.000 0.873 42 G HN 0.431 nan 8.290 nan 0.000 0.539 43 F N 2.781 122.423 119.950 -0.514 0.000 2.671 43 F HA 0.509 5.036 4.527 0.000 0.000 0.332 43 F C -0.490 175.114 175.800 -0.326 0.000 1.189 43 F CA -0.971 56.857 58.000 -0.286 0.000 0.988 43 F CB 1.180 40.138 39.000 -0.071 0.000 1.258 43 F HN 0.654 nan 8.300 nan 0.000 0.471 44 H N 2.901 121.907 119.070 -0.105 0.000 2.961 44 H HA 0.644 5.200 4.556 0.000 0.000 0.371 44 H C -1.274 174.002 175.328 -0.088 0.000 1.190 44 H CA -1.450 54.504 56.048 -0.156 0.000 1.138 44 H CB 2.022 31.569 29.762 -0.358 0.000 1.816 44 H HN 0.241 nan 8.280 nan 0.000 0.551 45 V N 2.607 122.559 119.914 0.064 0.000 2.432 45 V HA 0.100 4.220 4.120 0.000 0.000 0.271 45 V C 0.263 176.445 176.094 0.146 0.000 1.046 45 V CA -0.337 62.020 62.300 0.095 0.000 0.945 45 V CB 0.040 31.914 31.823 0.084 0.000 0.992 45 V HN 0.706 nan 8.190 nan 0.000 0.471 46 H N 2.981 122.082 119.070 0.052 0.000 2.483 46 H HA 0.204 4.760 4.556 0.000 0.000 0.338 46 H C 0.708 175.989 175.328 -0.077 0.000 1.152 46 H CA -0.384 55.708 56.048 0.073 0.000 1.264 46 H CB 2.257 32.085 29.762 0.110 0.000 1.510 46 H HN 0.692 nan 8.280 nan 0.000 0.530 47 Q N 2.050 121.773 119.800 -0.129 0.000 2.050 47 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 47 Q C -0.392 175.283 176.000 -0.542 0.000 0.980 47 Q CA 1.461 56.994 55.803 -0.449 0.000 0.840 47 Q CB 0.225 28.445 28.738 -0.863 0.000 0.898 47 Q HN 0.331 nan 8.270 nan 0.000 0.424 48 F N -0.774 119.191 119.950 0.025 0.000 2.399 48 F HA 0.420 4.948 4.527 0.000 0.000 0.334 48 F C 0.916 176.699 175.800 -0.029 0.000 1.097 48 F CA -0.892 57.100 58.000 -0.015 0.000 1.076 48 F CB 1.260 40.262 39.000 0.003 0.000 1.162 48 F HN -0.066 nan 8.300 nan 0.000 0.495 49 G N 1.389 110.264 108.800 0.125 0.000 3.541 49 G HA2 0.153 4.114 3.960 0.000 0.000 0.253 49 G HA3 0.153 4.114 3.960 0.000 0.000 0.253 49 G C -0.891 174.044 174.900 0.058 0.000 1.017 49 G CA -0.133 44.995 45.100 0.046 0.000 1.832 49 G HN 0.520 nan 8.290 nan 0.000 0.649 50 D N 0.482 120.936 120.400 0.090 0.000 2.469 50 D HA 0.125 4.765 4.640 0.000 0.000 0.251 50 D C 0.031 176.353 176.300 0.036 0.000 1.173 50 D CA -0.711 53.321 54.000 0.053 0.000 0.882 50 D CB 1.209 42.041 40.800 0.053 0.000 1.129 50 D HN 0.111 nan 8.370 nan 0.000 0.549 51 N N 1.916 120.624 118.700 0.013 0.000 2.273 51 N HA -0.017 4.723 4.740 0.000 0.000 0.231 51 N C 1.281 176.789 175.510 -0.002 0.000 1.134 51 N CA 0.305 53.357 53.050 0.004 0.000 0.856 51 N CB 0.386 38.871 38.487 -0.003 0.000 1.068 51 N HN 0.367 nan 8.380 nan 0.000 0.510 52 T N -2.544 112.008 114.554 -0.004 0.000 2.867 52 T HA -0.086 4.264 4.350 0.000 0.000 0.268 52 T C 0.867 175.562 174.700 -0.008 0.000 1.057 52 T CA 1.072 63.166 62.100 -0.010 0.000 1.136 52 T CB -0.103 68.754 68.868 -0.018 0.000 0.874 52 T HN 0.220 nan 8.240 nan 0.000 0.466 53 Q N 1.310 121.108 119.800 -0.003 0.000 2.462 53 Q HA 0.498 4.838 4.340 0.000 0.000 0.395 53 Q C 0.929 176.930 176.000 0.002 0.000 0.911 53 Q CA -0.276 55.526 55.803 -0.000 0.000 1.112 53 Q CB 0.763 29.503 28.738 0.002 0.000 1.350 53 Q HN 0.656 nan 8.270 nan 0.000 0.407 54 G N 0.261 109.059 108.800 -0.003 0.000 2.564 54 G HA2 -0.360 3.600 3.960 0.000 0.000 0.273 54 G HA3 -0.360 3.600 3.960 0.000 0.000 0.273 54 G C 0.760 175.653 174.900 -0.011 0.000 1.242 54 G CA -0.047 45.048 45.100 -0.008 0.000 0.951 54 G HN 0.494 nan 8.290 nan 0.000 0.564 55 c N 0.543 119.127 118.600 -0.026 0.000 2.456 55 c HA 0.164 4.734 4.570 0.000 0.000 0.279 55 c C 3.100 177.173 174.090 -0.029 0.000 1.427 55 c CA 1.666 57.963 56.329 -0.053 0.000 1.778 55 c CB -1.590 40.861 42.510 -0.098 0.000 1.842 55 c HN 0.824 nan 8.230 nan 0.000 0.531 56 T N 1.670 116.226 114.554 0.003 0.000 2.746 56 T HA -0.153 4.197 4.350 0.000 0.000 0.267 56 T C 1.897 176.638 174.700 0.069 0.000 1.039 56 T CA 2.077 64.198 62.100 0.036 0.000 1.142 56 T CB -0.358 68.530 68.868 0.033 0.000 0.866 56 T HN 0.759 nan 8.240 nan 0.000 0.444 57 S N 1.571 117.306 115.700 0.057 0.000 2.603 57 S HA 0.241 4.711 4.470 0.000 0.000 0.229 57 S C 2.161 176.864 174.600 0.171 0.000 0.972 57 S CA 0.466 58.714 58.200 0.080 0.000 0.935 57 S CB -0.407 62.810 63.200 0.029 0.000 0.769 57 S HN 0.499 nan 8.310 nan 0.000 0.536 58 A N 1.570 124.484 122.820 0.157 0.000 2.125 58 A HA 0.448 4.768 4.320 0.000 0.000 0.219 58 A C 1.620 179.406 177.584 0.337 0.000 1.156 58 A CA 0.795 52.961 52.037 0.214 0.000 0.671 58 A CB -1.339 17.708 19.000 0.077 0.000 0.794 58 A HN 1.426 nan 8.150 nan 0.000 0.459 59 G N -1.074 107.941 108.800 0.358 0.000 2.642 59 G HA2 -0.150 3.811 3.960 0.000 0.000 0.231 59 G HA3 -0.150 3.811 3.960 0.000 0.000 0.231 59 G C -2.441 172.609 174.900 0.249 0.000 1.338 59 G CA -0.212 45.100 45.100 0.354 0.000 0.883 59 G HN 0.501 nan 8.290 nan 0.000 0.570 60 P HA 0.293 nan 4.420 nan 0.000 0.297 60 P C -0.017 177.148 177.300 -0.225 0.000 1.303 60 P CA -0.417 62.624 63.100 -0.098 0.000 0.753 60 P CB 0.239 31.831 31.700 -0.180 0.000 1.281 61 H N -1.413 117.357 119.070 -0.499 0.000 2.790 61 H HA 0.047 4.603 4.556 0.000 0.000 0.358 61 H C 0.116 175.265 175.328 -0.297 0.000 1.103 61 H CA -0.699 55.044 56.048 -0.509 0.000 1.426 61 H CB -0.073 29.451 29.762 -0.398 0.000 1.424 61 H HN 0.271 nan 8.280 nan 0.000 0.599 62 F N 3.191 123.042 119.950 -0.164 0.000 2.590 62 F HA -0.039 4.489 4.527 0.000 0.000 0.389 62 F C 0.180 175.915 175.800 -0.109 0.000 1.049 62 F CA -0.355 57.550 58.000 -0.157 0.000 1.199 62 F CB -0.133 38.808 39.000 -0.099 0.000 1.058 62 F HN 0.504 nan 8.300 nan 0.000 0.556 63 N N 7.722 126.205 118.700 -0.362 0.000 2.673 63 N HA 0.302 5.042 4.740 0.000 0.000 0.265 63 N C -2.209 173.125 175.510 -0.293 0.000 1.709 63 N CA -1.277 51.573 53.050 -0.333 0.000 0.792 63 N CB 0.488 38.786 38.487 -0.314 0.000 1.286 63 N HN 0.260 nan 8.380 nan 0.000 0.506 64 P HA -0.023 nan 4.420 nan 0.000 0.226 64 P C 0.941 178.153 177.300 -0.148 0.000 1.153 64 P CA 0.651 63.587 63.100 -0.273 0.000 0.777 64 P CB 0.622 32.085 31.700 -0.395 0.000 0.794 65 L N -0.974 120.190 121.223 -0.098 0.000 2.592 65 L HA 0.131 4.471 4.340 0.000 0.000 0.227 65 L C 0.441 177.304 176.870 -0.012 0.000 1.127 65 L CA 0.067 54.894 54.840 -0.021 0.000 0.884 65 L CB -0.535 41.542 42.059 0.030 0.000 1.065 65 L HN -0.159 nan 8.230 nan 0.000 0.457 66 S N 0.421 116.109 115.700 -0.020 0.000 3.706 66 S HA -0.162 4.308 4.470 0.000 0.000 0.363 66 S C 0.201 174.824 174.600 0.038 0.000 0.999 66 S CA 0.826 59.027 58.200 0.002 0.000 1.143 66 S CB -1.244 61.953 63.200 -0.006 0.000 0.902 66 S HN 0.443 nan 8.310 nan 0.000 0.476 67 K N 0.426 120.878 120.400 0.088 0.000 2.288 67 K HA 0.495 4.815 4.320 0.000 0.000 0.234 67 K C 0.368 177.034 176.600 0.111 0.000 1.037 67 K CA -0.975 55.353 56.287 0.068 0.000 0.914 67 K CB 1.026 33.535 32.500 0.015 0.000 1.197 67 K HN 0.078 nan 8.250 nan 0.000 0.471 68 K N 0.807 121.197 120.400 -0.016 0.000 2.107 68 K HA 0.094 4.414 4.320 0.000 0.000 0.251 68 K C -0.207 176.139 176.600 -0.424 0.000 1.012 68 K CA -0.413 55.834 56.287 -0.068 0.000 0.920 68 K CB 0.498 32.971 32.500 -0.044 0.000 1.033 68 K HN 0.463 nan 8.250 nan 0.000 0.478 69 H N -0.598 118.089 119.070 -0.637 0.000 2.815 69 H HA 0.245 4.801 4.556 0.000 0.000 0.350 69 H C 0.021 175.145 175.328 -0.340 0.000 1.080 69 H CA 1.111 56.709 56.048 -0.749 0.000 1.433 69 H CB 0.592 30.176 29.762 -0.297 0.000 1.432 69 H HN 0.660 nan 8.280 nan 0.000 0.592 70 G N 1.710 109.974 108.800 -0.894 0.000 2.749 70 G HA2 0.493 4.453 3.960 0.000 0.000 0.300 70 G HA3 0.493 4.453 3.960 0.000 0.000 0.300 70 G C -0.438 174.158 174.900 -0.507 0.000 1.352 70 G CA -0.535 44.255 45.100 -0.518 0.000 0.789 70 G HN 0.885 nan 8.290 nan 0.000 0.509 71 G N -0.784 107.882 108.800 -0.224 0.000 2.504 71 G HA2 0.533 4.493 3.960 0.000 0.000 0.288 71 G HA3 0.533 4.493 3.960 0.000 0.000 0.288 71 G C -1.071 173.776 174.900 -0.089 0.000 1.182 71 G CA -0.951 44.079 45.100 -0.116 0.000 0.894 71 G HN 0.313 nan 8.290 nan 0.000 0.521 72 P HA -0.066 nan 4.420 nan 0.000 0.219 72 P C 1.085 178.370 177.300 -0.025 0.000 1.146 72 P CA 1.203 64.296 63.100 -0.013 0.000 0.808 72 P CB 0.264 31.983 31.700 0.032 0.000 0.779 73 K N -0.893 119.492 120.400 -0.025 0.000 2.444 73 K HA 0.062 4.382 4.320 0.000 0.000 0.193 73 K C 0.189 176.766 176.600 -0.039 0.000 1.024 73 K CA 0.061 56.333 56.287 -0.026 0.000 1.077 73 K CB -0.057 32.433 32.500 -0.017 0.000 0.833 73 K HN 0.196 nan 8.250 nan 0.000 0.517 74 D N 0.803 121.168 120.400 -0.057 0.000 2.253 74 D HA -0.012 4.628 4.640 0.000 0.000 0.249 74 D C 0.953 177.213 176.300 -0.067 0.000 1.049 74 D CA -0.083 53.878 54.000 -0.065 0.000 0.929 74 D CB 1.727 42.473 40.800 -0.089 0.000 1.176 74 D HN -0.087 nan 8.370 nan 0.000 0.437 75 E N 0.878 121.043 120.200 -0.057 0.000 2.072 75 E HA -0.195 4.155 4.350 0.000 0.000 0.191 75 E C 0.150 176.710 176.600 -0.066 0.000 0.985 75 E CA 1.096 57.464 56.400 -0.054 0.000 0.801 75 E CB 0.122 29.797 29.700 -0.042 0.000 0.750 75 E HN 0.351 nan 8.360 nan 0.000 0.452 76 E N 0.716 120.871 120.200 -0.076 0.000 1.963 76 E HA 0.185 4.536 4.350 0.000 0.000 0.274 76 E C -0.840 175.669 176.600 -0.151 0.000 1.061 76 E CA -0.296 56.049 56.400 -0.092 0.000 0.847 76 E CB -0.023 29.630 29.700 -0.077 0.000 1.083 76 E HN 0.238 nan 8.360 nan 0.000 0.402 77 R N 1.847 122.250 120.500 -0.162 0.000 2.734 77 R HA 0.452 4.793 4.340 0.000 0.000 0.271 77 R C -0.904 175.297 176.300 -0.166 0.000 1.021 77 R CA -0.974 54.975 56.100 -0.251 0.000 0.893 77 R CB 0.669 30.849 30.300 -0.200 0.000 1.244 77 R HN 0.348 nan 8.270 nan 0.000 0.464 78 H N -0.197 118.817 119.070 -0.092 0.000 2.629 78 H HA 0.118 4.675 4.556 0.000 0.000 0.357 78 H C 1.070 176.342 175.328 -0.093 0.000 1.121 78 H CA -0.648 55.358 56.048 -0.070 0.000 1.406 78 H CB 1.715 31.488 29.762 0.019 0.000 1.456 78 H HN 0.286 nan 8.280 nan 0.000 0.579 79 V N 2.591 122.492 119.914 -0.022 0.000 2.380 79 V HA -0.240 3.880 4.120 0.000 0.000 0.251 79 V C 2.352 178.477 176.094 0.051 0.000 1.063 79 V CA 2.369 64.630 62.300 -0.064 0.000 1.055 79 V CB -0.768 30.898 31.823 -0.261 0.000 0.657 79 V HN 1.093 nan 8.190 nan 0.000 0.455 80 G N -0.679 108.177 108.800 0.095 0.000 2.708 80 G HA2 -0.123 3.837 3.960 0.000 0.000 0.210 80 G HA3 -0.123 3.837 3.960 0.000 0.000 0.210 80 G C 0.333 175.273 174.900 0.066 0.000 1.141 80 G CA 0.109 45.291 45.100 0.138 0.000 0.788 80 G HN 0.469 nan 8.290 nan 0.000 0.531 81 D N 0.823 121.260 120.400 0.061 0.000 2.455 81 D HA 0.169 4.809 4.640 0.000 0.000 0.234 81 D C 1.168 177.532 176.300 0.105 0.000 1.224 81 D CA 0.033 54.067 54.000 0.057 0.000 0.999 81 D CB 0.740 41.475 40.800 -0.108 0.000 1.072 81 D HN 0.152 nan 8.370 nan 0.000 0.514 82 L N 1.083 122.414 121.223 0.180 0.000 2.685 82 L HA 0.222 4.562 4.340 0.000 0.000 0.233 82 L C 1.581 178.589 176.870 0.231 0.000 1.173 82 L CA -0.268 54.683 54.840 0.185 0.000 0.961 82 L CB -0.489 41.682 42.059 0.187 0.000 1.217 82 L HN 0.486 nan 8.230 nan 0.000 0.478 83 G N 1.001 109.936 108.800 0.224 0.000 2.514 83 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 83 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 83 G C -0.167 174.853 174.900 0.200 0.000 1.150 83 G CA -0.398 44.816 45.100 0.190 0.000 0.959 83 G HN 0.329 nan 8.290 nan 0.000 0.556 84 N N 0.223 119.009 118.700 0.143 0.000 2.272 84 N HA 0.583 5.324 4.740 0.000 0.000 0.305 84 N C -0.011 175.523 175.510 0.041 0.000 1.103 84 N CA 0.237 53.353 53.050 0.110 0.000 0.791 84 N CB 2.370 40.901 38.487 0.072 0.000 1.356 84 N HN 1.183 nan 8.380 nan 0.000 0.486 85 V N -0.999 118.901 119.914 -0.023 0.000 2.612 85 V HA 0.677 4.797 4.120 0.000 0.000 0.301 85 V C 0.126 176.211 176.094 -0.015 0.000 1.046 85 V CA -0.350 61.864 62.300 -0.143 0.000 0.946 85 V CB 1.483 33.058 31.823 -0.413 0.000 1.003 85 V HN 0.546 nan 8.190 nan 0.000 0.459 86 T N 3.714 118.253 114.554 -0.026 0.000 2.791 86 T HA 0.738 5.089 4.350 0.000 0.000 0.288 86 T C 0.127 174.841 174.700 0.024 0.000 0.999 86 T CA 0.102 62.216 62.100 0.023 0.000 0.952 86 T CB 1.136 70.005 68.868 0.001 0.000 0.938 86 T HN 1.306 nan 8.240 nan 0.000 0.444 87 A N 3.529 126.400 122.820 0.086 0.000 2.327 87 A HA 0.611 4.931 4.320 0.000 0.000 0.283 87 A C 0.420 178.024 177.584 0.033 0.000 1.127 87 A CA -0.819 51.245 52.037 0.045 0.000 0.810 87 A CB 0.232 19.269 19.000 0.062 0.000 1.066 87 A HN 0.860 nan 8.150 nan 0.000 0.492 88 D N 0.900 121.305 120.400 0.009 0.000 2.440 88 D HA 0.130 4.771 4.640 0.000 0.000 0.269 88 D C 0.783 177.090 176.300 0.012 0.000 1.249 88 D CA -0.382 53.622 54.000 0.007 0.000 1.055 88 D CB 0.371 41.169 40.800 -0.004 0.000 1.104 88 D HN 0.430 nan 8.370 nan 0.000 0.561 89 K N -1.265 119.140 120.400 0.008 0.000 2.283 89 K HA -0.032 4.289 4.320 0.000 0.000 0.202 89 K C 0.843 177.446 176.600 0.005 0.000 1.048 89 K CA 0.649 56.942 56.287 0.009 0.000 0.948 89 K CB -0.011 32.492 32.500 0.006 0.000 0.742 89 K HN 0.267 nan 8.250 nan 0.000 0.458 90 N N -0.456 118.244 118.700 -0.000 0.000 2.398 90 N HA 0.020 4.760 4.740 0.000 0.000 0.188 90 N C 0.786 176.291 175.510 -0.009 0.000 1.122 90 N CA 1.021 54.068 53.050 -0.005 0.000 0.866 90 N CB 1.018 39.500 38.487 -0.008 0.000 0.970 90 N HN 0.355 nan 8.380 nan 0.000 0.462 91 G N -0.270 108.526 108.800 -0.007 0.000 2.157 91 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 91 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 91 G C -0.245 174.631 174.900 -0.040 0.000 0.982 91 G CA 0.088 45.177 45.100 -0.019 0.000 0.650 91 G HN 0.181 nan 8.290 nan 0.000 0.527 92 V N 1.003 120.897 119.914 -0.033 0.000 2.370 92 V HA 0.760 4.880 4.120 0.000 0.000 0.279 92 V C 0.605 176.668 176.094 -0.051 0.000 1.029 92 V CA -0.148 62.124 62.300 -0.046 0.000 0.870 92 V CB 1.400 33.202 31.823 -0.036 0.000 0.984 92 V HN 1.130 nan 8.190 nan 0.000 0.451 93 A N 6.756 129.528 122.820 -0.080 0.000 2.271 93 A HA 0.766 5.087 4.320 0.000 0.000 0.317 93 A C -0.494 177.017 177.584 -0.121 0.000 1.245 93 A CA -0.538 51.441 52.037 -0.097 0.000 0.857 93 A CB 0.406 19.332 19.000 -0.124 0.000 1.175 93 A HN 0.620 nan 8.150 nan 0.000 0.512 94 I N 3.631 124.140 120.570 -0.101 0.000 2.325 94 I HA 0.181 4.351 4.170 0.000 0.000 0.291 94 I C 0.094 176.128 176.117 -0.137 0.000 1.019 94 I CA -0.291 60.949 61.300 -0.100 0.000 1.302 94 I CB 1.016 38.977 38.000 -0.065 0.000 1.401 94 I HN 0.286 nan 8.210 nan 0.000 0.485 95 V N 6.313 126.126 119.914 -0.168 0.000 2.461 95 V HA 0.254 4.374 4.120 0.000 0.000 0.275 95 V C -0.074 175.955 176.094 -0.108 0.000 1.047 95 V CA -0.159 62.016 62.300 -0.208 0.000 0.955 95 V CB 1.400 33.057 31.823 -0.277 0.000 0.988 95 V HN 0.741 nan 8.190 nan 0.000 0.471 96 D N 4.786 125.140 120.400 -0.077 0.000 2.411 96 D HA 0.468 5.108 4.640 0.000 0.000 0.239 96 D C -1.044 175.253 176.300 -0.006 0.000 1.307 96 D CA -0.110 53.869 54.000 -0.036 0.000 0.930 96 D CB 0.507 41.287 40.800 -0.034 0.000 1.395 96 D HN 0.409 nan 8.370 nan 0.000 0.536 97 I N 1.973 122.555 120.570 0.019 0.000 2.647 97 I HA 0.506 4.676 4.170 0.000 0.000 0.295 97 I C -0.666 175.485 176.117 0.056 0.000 1.078 97 I CA -1.181 60.152 61.300 0.055 0.000 1.048 97 I CB 2.511 40.582 38.000 0.118 0.000 1.239 97 I HN -0.008 nan 8.210 nan 0.000 0.421 98 V N 3.489 123.434 119.914 0.052 0.000 2.487 98 V HA 0.416 4.536 4.120 0.000 0.000 0.298 98 V C -1.060 175.066 176.094 0.054 0.000 1.028 98 V CA -0.460 61.871 62.300 0.052 0.000 0.860 98 V CB 1.826 33.669 31.823 0.033 0.000 0.991 98 V HN 0.694 nan 8.190 nan 0.000 0.427 99 D N 5.345 125.785 120.400 0.066 0.000 2.505 99 D HA 0.556 5.196 4.640 0.000 0.000 0.249 99 D C -1.731 174.585 176.300 0.027 0.000 1.082 99 D CA -1.660 52.373 54.000 0.055 0.000 0.839 99 D CB 3.141 43.994 40.800 0.087 0.000 1.317 99 D HN 0.280 nan 8.370 nan 0.000 0.497 100 P HA 0.037 nan 4.420 nan 0.000 0.236 100 P C 0.929 178.168 177.300 -0.100 0.000 1.177 100 P CA 0.411 63.485 63.100 -0.044 0.000 0.773 100 P CB 0.680 32.350 31.700 -0.049 0.000 0.878 101 L N -0.550 120.620 121.223 -0.089 0.000 2.388 101 L HA 0.208 4.548 4.340 0.000 0.000 0.209 101 L C 1.666 178.477 176.870 -0.097 0.000 1.061 101 L CA -0.068 54.665 54.840 -0.178 0.000 0.834 101 L CB -0.236 41.746 42.059 -0.128 0.000 1.029 101 L HN -0.126 nan 8.230 nan 0.000 0.473 102 I N -2.601 117.999 120.570 0.050 0.000 3.004 102 I HA 0.291 4.461 4.170 0.000 0.000 0.287 102 I C 0.221 176.418 176.117 0.134 0.000 1.144 102 I CA 0.105 61.503 61.300 0.162 0.000 1.353 102 I CB 1.121 39.226 38.000 0.174 0.000 1.417 102 I HN -0.105 nan 8.210 nan 0.000 0.602 103 S N 2.467 118.273 115.700 0.176 0.000 2.607 103 S HA 0.574 5.044 4.470 0.000 0.000 0.273 103 S C -0.096 174.551 174.600 0.078 0.000 1.148 103 S CA -0.896 57.386 58.200 0.137 0.000 0.833 103 S CB 1.664 64.988 63.200 0.207 0.000 1.130 103 S HN 0.698 nan 8.310 nan 0.000 0.470 104 L N 2.273 123.528 121.223 0.055 0.000 2.769 104 L HA 0.384 4.724 4.340 0.000 0.000 0.240 104 L C 0.036 176.913 176.870 0.012 0.000 1.163 104 L CA -0.114 54.731 54.840 0.008 0.000 0.962 104 L CB 0.143 42.212 42.059 0.018 0.000 1.258 104 L HN 0.655 nan 8.230 nan 0.000 0.513 105 S N -1.699 114.026 115.700 0.041 0.000 2.547 105 S HA 0.787 5.257 4.470 0.000 0.000 0.270 105 S C -0.130 174.508 174.600 0.063 0.000 1.150 105 S CA -0.194 58.028 58.200 0.036 0.000 0.850 105 S CB 2.229 65.449 63.200 0.032 0.000 1.118 105 S HN 0.348 nan 8.310 nan 0.000 0.461 106 G N 2.191 111.016 108.800 0.041 0.000 2.542 106 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 106 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 106 G C 0.498 175.412 174.900 0.023 0.000 1.286 106 G CA 1.043 46.167 45.100 0.041 0.000 0.904 106 G HN 1.387 nan 8.290 nan 0.000 0.577 107 E N -0.714 119.470 120.200 -0.025 0.000 2.097 107 E HA -0.119 4.232 4.350 0.000 0.000 0.196 107 E C 1.962 178.418 176.600 -0.239 0.000 1.000 107 E CA 2.731 59.008 56.400 -0.205 0.000 0.804 107 E CB -0.292 29.167 29.700 -0.401 0.000 0.740 107 E HN 0.614 nan 8.360 nan 0.000 0.454 108 Y N 0.106 120.497 120.300 0.151 0.000 2.468 108 Y HA 0.326 4.877 4.550 0.000 0.000 0.268 108 Y C 0.739 176.808 175.900 0.281 0.000 1.177 108 Y CA 0.151 58.402 58.100 0.252 0.000 1.265 108 Y CB 0.100 38.633 38.460 0.123 0.000 1.103 108 Y HN -0.112 nan 8.280 nan 0.000 0.522 109 S N 1.574 117.395 115.700 0.202 0.000 2.552 109 S HA 0.051 4.521 4.470 0.000 0.000 0.289 109 S C 1.191 175.704 174.600 -0.145 0.000 1.304 109 S CA -0.283 57.939 58.200 0.037 0.000 1.063 109 S CB 0.076 63.259 63.200 -0.028 0.000 0.848 109 S HN 0.505 nan 8.310 nan 0.000 0.499 110 I N 3.225 123.683 120.570 -0.186 0.000 3.956 110 I HA 0.376 4.547 4.170 0.000 0.000 0.333 110 I C -0.177 175.723 176.117 -0.361 0.000 1.302 110 I CA -0.544 60.535 61.300 -0.369 0.000 1.122 110 I CB 0.024 37.844 38.000 -0.300 0.000 1.013 110 I HN 0.374 nan 8.210 nan 0.000 0.405 111 I N 3.679 124.089 120.570 -0.267 0.000 2.618 111 I HA 0.127 4.297 4.170 0.000 0.000 0.284 111 I C 1.547 177.551 176.117 -0.188 0.000 1.146 111 I CA 1.339 62.511 61.300 -0.212 0.000 1.425 111 I CB -0.061 37.859 38.000 -0.133 0.000 1.383 111 I HN 0.604 nan 8.210 nan 0.000 0.562 112 G N 6.136 114.842 108.800 -0.157 0.000 2.179 112 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 112 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 112 G C 0.648 175.468 174.900 -0.134 0.000 0.977 112 G CA -0.099 44.932 45.100 -0.116 0.000 0.641 112 G HN 0.593 nan 8.290 nan 0.000 0.533 113 R N -0.582 119.794 120.500 -0.207 0.000 2.730 113 R HA 0.710 5.050 4.340 0.000 0.000 0.228 113 R C -0.474 175.748 176.300 -0.130 0.000 1.312 113 R CA -0.199 55.775 56.100 -0.210 0.000 1.093 113 R CB 0.559 30.619 30.300 -0.399 0.000 1.583 113 R HN 0.127 nan 8.270 nan 0.000 0.535 114 T N 1.295 115.804 114.554 -0.076 0.000 2.824 114 T HA 0.311 4.661 4.350 0.000 0.000 0.282 114 T C -0.723 173.973 174.700 -0.007 0.000 0.993 114 T CA -0.594 61.490 62.100 -0.028 0.000 0.967 114 T CB 1.401 70.273 68.868 0.007 0.000 0.960 114 T HN 0.223 nan 8.240 nan 0.000 0.441 115 M N 4.236 123.823 119.600 -0.021 0.000 2.180 115 M HA 0.537 5.017 4.480 0.000 0.000 0.358 115 M C -1.256 175.003 176.300 -0.067 0.000 1.233 115 M CA -0.304 54.969 55.300 -0.045 0.000 1.114 115 M CB 0.468 33.090 32.600 0.036 0.000 1.594 115 M HN 0.365 nan 8.290 nan 0.000 0.467 116 V N 5.436 125.288 119.914 -0.103 0.000 2.638 116 V HA 0.595 4.715 4.120 0.000 0.000 0.306 116 V C -1.179 174.861 176.094 -0.090 0.000 1.052 116 V CA -0.930 61.267 62.300 -0.172 0.000 0.885 116 V CB 1.999 33.564 31.823 -0.431 0.000 0.999 116 V HN 0.647 nan 8.190 nan 0.000 0.424 117 V N 5.046 124.937 119.914 -0.038 0.000 2.483 117 V HA 0.612 4.732 4.120 0.000 0.000 0.295 117 V C -0.470 175.590 176.094 -0.056 0.000 1.035 117 V CA -0.178 62.183 62.300 0.103 0.000 0.896 117 V CB 1.494 33.421 31.823 0.174 0.000 0.986 117 V HN 0.909 nan 8.190 nan 0.000 0.447 118 H N 3.792 122.955 119.070 0.154 0.000 2.676 118 H HA 0.321 4.877 4.556 0.001 0.000 0.352 118 H C 0.611 176.092 175.328 0.254 0.000 1.193 118 H CA 0.190 56.343 56.048 0.175 0.000 1.243 118 H CB 1.954 31.838 29.762 0.203 0.000 1.751 118 H HN 0.851 nan 8.280 nan 0.000 0.567 119 E N 1.063 121.471 120.200 0.346 0.000 2.106 119 E HA -0.061 4.289 4.350 0.000 0.000 0.192 119 E C -0.215 176.537 176.600 0.255 0.000 0.984 119 E CA 1.061 57.642 56.400 0.302 0.000 0.806 119 E CB 0.406 30.215 29.700 0.181 0.000 0.750 119 E HN 0.306 nan 8.360 nan 0.000 0.458 120 K N 0.707 121.204 120.400 0.162 0.000 2.295 120 K HA 0.408 4.729 4.320 0.000 0.000 0.239 120 K C -2.701 173.889 176.600 -0.015 0.000 0.991 120 K CA -2.909 53.384 56.287 0.010 0.000 0.845 120 K CB 1.750 34.268 32.500 0.031 0.000 1.197 120 K HN -0.161 nan 8.250 nan 0.000 0.441 121 P HA -0.100 nan 4.420 nan 0.000 0.266 121 P C -1.059 176.269 177.300 0.047 0.000 1.195 121 P CA 0.140 63.223 63.100 -0.027 0.000 0.768 121 P CB 0.381 32.058 31.700 -0.039 0.000 0.838 122 D N 2.166 122.629 120.400 0.104 0.000 2.317 122 D HA -0.001 4.639 4.640 0.000 0.000 0.252 122 D C 0.472 176.854 176.300 0.137 0.000 1.174 122 D CA -0.251 53.854 54.000 0.174 0.000 0.866 122 D CB 0.439 41.435 40.800 0.327 0.000 1.127 122 D HN 0.307 nan 8.370 nan 0.000 0.467 123 D N 3.398 123.866 120.400 0.113 0.000 2.363 123 D HA -0.108 4.533 4.640 0.000 0.000 0.226 123 D C 0.944 177.306 176.300 0.103 0.000 1.020 123 D CA -0.252 53.799 54.000 0.085 0.000 0.892 123 D CB -0.149 40.683 40.800 0.054 0.000 0.900 123 D HN 0.242 nan 8.370 nan 0.000 0.531 124 L N -0.668 120.658 121.223 0.171 0.000 4.040 124 L HA -0.121 4.219 4.340 0.000 0.000 0.410 124 L C 1.497 178.400 176.870 0.053 0.000 1.187 124 L CA 0.842 55.736 54.840 0.090 0.000 0.956 124 L CB -2.195 39.886 42.059 0.036 0.000 2.022 124 L HN 0.558 nan 8.230 nan 0.000 0.897 125 G N -1.070 107.839 108.800 0.182 0.000 2.159 125 G HA2 -0.385 3.575 3.960 0.000 0.000 0.256 125 G HA3 -0.385 3.575 3.960 0.000 0.000 0.256 125 G C 1.001 175.929 174.900 0.048 0.000 0.977 125 G CA 0.489 45.665 45.100 0.126 0.000 0.652 125 G HN 0.484 nan 8.290 nan 0.000 0.531 126 R N 0.046 120.571 120.500 0.042 0.000 2.507 126 R HA 0.326 4.666 4.340 0.000 0.000 0.298 126 R C 2.379 178.691 176.300 0.019 0.000 0.999 126 R CA 0.491 56.603 56.100 0.020 0.000 1.082 126 R CB 0.222 30.530 30.300 0.013 0.000 1.246 126 R HN 0.284 nan 8.270 nan 0.000 0.553 127 G N -0.094 108.721 108.800 0.024 0.000 2.448 127 G HA2 -0.006 3.954 3.960 0.000 0.000 0.218 127 G HA3 -0.006 3.954 3.960 0.000 0.000 0.218 127 G C 1.086 175.992 174.900 0.009 0.000 1.135 127 G CA 0.688 45.798 45.100 0.016 0.000 0.784 127 G HN 0.432 nan 8.290 nan 0.000 0.543 128 G N -0.128 108.677 108.800 0.008 0.000 2.176 128 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 128 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 128 G C 0.282 175.183 174.900 0.002 0.000 0.979 128 G CA 0.550 45.652 45.100 0.004 0.000 0.641 128 G HN 0.999 nan 8.290 nan 0.000 0.530 129 N N -0.350 118.351 118.700 0.001 0.000 2.592 129 N HA 0.475 5.215 4.740 0.000 0.000 0.292 129 N C 0.848 176.355 175.510 -0.004 0.000 1.260 129 N CA -0.382 52.667 53.050 -0.002 0.000 0.910 129 N CB 0.694 39.180 38.487 -0.002 0.000 1.257 129 N HN 0.105 nan 8.380 nan 0.000 0.569 130 E N -0.584 119.613 120.200 -0.006 0.000 2.106 130 E HA -0.227 4.124 4.350 0.000 0.000 0.192 130 E C 0.780 177.369 176.600 -0.018 0.000 0.984 130 E CA 0.944 57.339 56.400 -0.008 0.000 0.806 130 E CB 0.096 29.792 29.700 -0.007 0.000 0.750 130 E HN 0.638 nan 8.360 nan 0.000 0.458 131 E N 0.530 120.716 120.200 -0.023 0.000 2.118 131 E HA -0.176 4.174 4.350 0.000 0.000 0.195 131 E C 1.921 178.483 176.600 -0.064 0.000 0.992 131 E CA 1.324 57.698 56.400 -0.044 0.000 0.804 131 E CB -0.462 29.217 29.700 -0.035 0.000 0.741 131 E HN 0.114 nan 8.360 nan 0.000 0.458 132 S N -1.063 114.616 115.700 -0.034 0.000 2.383 132 S HA -0.177 4.293 4.470 0.000 0.000 0.229 132 S C 1.932 176.535 174.600 0.006 0.000 1.030 132 S CA 2.085 60.275 58.200 -0.016 0.000 1.002 132 S CB -0.664 62.544 63.200 0.013 0.000 0.829 132 S HN 0.598 nan 8.310 nan 0.000 0.467 133 T N -2.122 112.434 114.554 0.003 0.000 3.148 133 T HA 0.251 4.601 4.350 0.000 0.000 0.253 133 T C 1.350 176.074 174.700 0.039 0.000 1.134 133 T CA 0.382 62.499 62.100 0.028 0.000 1.051 133 T CB -0.034 68.841 68.868 0.011 0.000 0.959 133 T HN 0.419 nan 8.240 nan 0.000 0.525 134 K N 0.709 121.086 120.400 -0.038 0.000 2.286 134 K HA 0.155 4.475 4.320 0.000 0.000 0.203 134 K C 1.918 178.324 176.600 -0.323 0.000 1.078 134 K CA 1.022 57.269 56.287 -0.067 0.000 0.957 134 K CB 0.675 33.113 32.500 -0.104 0.000 1.018 134 K HN 0.454 nan 8.250 nan 0.000 0.484 135 T N -4.019 110.216 114.554 -0.533 0.000 3.130 135 T HA 0.214 4.564 4.350 0.000 0.000 0.288 135 T C 1.138 175.375 174.700 -0.772 0.000 0.936 135 T CA 0.266 61.927 62.100 -0.732 0.000 0.897 135 T CB 1.030 69.675 68.868 -0.371 0.000 1.178 135 T HN 0.249 nan 8.240 nan 0.000 0.543 136 G N 2.912 111.336 108.800 -0.626 0.000 2.179 136 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 136 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 136 G C 0.409 175.278 174.900 -0.051 0.000 1.010 136 G CA 0.208 45.224 45.100 -0.140 0.000 0.736 136 G HN 0.705 nan 8.290 nan 0.000 0.513 137 N N -2.448 116.199 118.700 -0.088 0.000 2.725 137 N HA -0.283 4.457 4.740 0.000 0.000 0.249 137 N C 1.466 176.968 175.510 -0.013 0.000 1.103 137 N CA 1.433 54.461 53.050 -0.037 0.000 0.707 137 N CB -1.327 37.154 38.487 -0.010 0.000 1.043 137 N HN 1.485 nan 8.380 nan 0.000 0.553 138 A N -0.072 122.722 122.820 -0.044 0.000 2.119 138 A HA 0.406 4.726 4.320 0.000 0.000 0.216 138 A C 1.603 179.225 177.584 0.064 0.000 1.152 138 A CA 1.938 53.968 52.037 -0.012 0.000 0.708 138 A CB -0.149 18.796 19.000 -0.092 0.000 0.805 138 A HN 1.178 nan 8.150 nan 0.000 0.460 139 G N -0.498 108.340 108.800 0.064 0.000 2.512 139 G HA2 -0.118 3.842 3.960 0.000 0.000 0.240 139 G HA3 -0.118 3.842 3.960 0.000 0.000 0.240 139 G C 0.397 175.466 174.900 0.282 0.000 1.246 139 G CA 0.424 45.608 45.100 0.140 0.000 0.919 139 G HN 1.728 nan 8.290 nan 0.000 0.577 140 S N -0.013 115.822 115.700 0.224 0.000 2.600 140 S HA 0.581 5.051 4.470 0.000 0.000 0.265 140 S C 0.404 175.122 174.600 0.197 0.000 1.325 140 S CA 0.281 58.597 58.200 0.193 0.000 1.002 140 S CB 1.024 64.288 63.200 0.107 0.000 0.921 140 S HN 0.815 nan 8.310 nan 0.000 0.554 141 R N 1.495 122.021 120.500 0.043 0.000 2.198 141 R HA 0.354 4.695 4.340 0.000 0.000 0.339 141 R C 0.479 176.725 176.300 -0.090 0.000 1.020 141 R CA -0.351 55.647 56.100 -0.170 0.000 0.864 141 R CB 0.456 30.623 30.300 -0.221 0.000 1.105 141 R HN 0.640 nan 8.270 nan 0.000 0.463 142 L N 1.457 122.633 121.223 -0.078 0.000 2.131 142 L HA 0.158 4.498 4.340 0.000 0.000 0.206 142 L C 0.864 177.701 176.870 -0.056 0.000 1.087 142 L CA 0.737 55.552 54.840 -0.041 0.000 0.767 142 L CB 0.011 42.053 42.059 -0.027 0.000 0.917 142 L HN 0.612 nan 8.230 nan 0.000 0.441 143 A N -1.048 121.727 122.820 -0.076 0.000 2.574 143 A HA 0.620 4.941 4.320 0.000 0.000 0.297 143 A C -1.106 176.435 177.584 -0.072 0.000 1.062 143 A CA -0.651 51.351 52.037 -0.058 0.000 0.686 143 A CB 1.276 20.253 19.000 -0.037 0.000 1.285 143 A HN 0.251 nan 8.150 nan 0.000 0.403 144 c N -0.632 117.933 118.600 -0.058 0.000 3.241 144 c HA 1.056 5.626 4.570 0.000 0.000 0.312 144 c C 0.108 174.182 174.090 -0.027 0.000 1.350 144 c CA -0.101 56.193 56.329 -0.059 0.000 1.415 144 c CB 1.243 43.692 42.510 -0.102 0.000 1.770 144 c HN 2.236 nan 8.230 nan 0.000 0.466 145 G N 0.199 108.990 108.800 -0.015 0.000 2.733 145 G HA2 0.612 4.573 3.960 0.000 0.000 0.297 145 G HA3 0.612 4.573 3.960 0.000 0.000 0.297 145 G C -1.330 173.564 174.900 -0.009 0.000 1.422 145 G CA -0.528 44.569 45.100 -0.005 0.000 0.942 145 G HN 1.219 nan 8.290 nan 0.000 0.510 146 V N 1.864 121.770 119.914 -0.014 0.000 2.637 146 V HA 0.185 4.305 4.120 0.000 0.000 0.296 146 V C 0.646 176.717 176.094 -0.039 0.000 1.046 146 V CA -0.047 62.235 62.300 -0.029 0.000 1.066 146 V CB 0.952 32.761 31.823 -0.024 0.000 0.968 146 V HN 0.527 nan 8.190 nan 0.000 0.483 147 I N 4.271 124.788 120.570 -0.089 0.000 2.396 147 I HA 0.491 4.661 4.170 0.000 0.000 0.289 147 I C 0.929 176.978 176.117 -0.113 0.000 1.056 147 I CA 0.578 61.797 61.300 -0.136 0.000 1.365 147 I CB 0.789 38.577 38.000 -0.354 0.000 1.407 147 I HN 0.757 nan 8.210 nan 0.000 0.509 148 G N 6.295 115.062 108.800 -0.056 0.000 2.537 148 G HA2 0.669 4.629 3.960 0.000 0.000 0.308 148 G HA3 0.669 4.629 3.960 0.000 0.000 0.308 148 G C -0.532 174.360 174.900 -0.012 0.000 1.237 148 G CA -0.847 44.233 45.100 -0.034 0.000 0.968 148 G HN 0.462 nan 8.290 nan 0.000 0.481 149 I N 1.180 121.745 120.570 -0.008 0.000 2.618 149 I HA 0.304 4.475 4.170 0.000 0.000 0.284 149 I C 0.941 177.080 176.117 0.037 0.000 1.146 149 I CA 0.219 61.526 61.300 0.012 0.000 1.425 149 I CB 0.991 38.994 38.000 0.005 0.000 1.383 149 I HN 0.499 nan 8.210 nan 0.000 0.562 150 A N 7.063 129.921 122.820 0.063 0.000 2.330 150 A HA 0.538 4.858 4.320 0.000 0.000 0.329 150 A C -0.155 177.469 177.584 0.067 0.000 1.135 150 A CA -0.782 51.305 52.037 0.083 0.000 0.817 150 A CB 1.196 20.281 19.000 0.141 0.000 1.269 150 A HN 0.736 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.437 120.400 0.061 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.314 56.287 0.045 0.000 0.838 151 K CB 0.000 32.522 32.500 0.037 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543