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 2z7u_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 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 T N -1.933 112.645 114.554 0.039 0.000 3.023 2 T HA 0.381 4.728 4.350 -0.005 0.000 0.253 2 T C 0.473 175.218 174.700 0.074 0.000 1.038 2 T CA 0.351 62.482 62.100 0.052 0.000 0.962 2 T CB -0.008 68.887 68.868 0.044 0.000 1.018 2 T HN 0.503 nan 8.240 nan 0.000 0.521 3 K N 0.608 121.056 120.400 0.080 0.000 2.469 3 K HA 0.812 5.130 4.320 -0.005 0.000 0.254 3 K C -1.408 175.269 176.600 0.129 0.000 0.939 3 K CA -0.875 55.483 56.287 0.120 0.000 0.812 3 K CB 2.671 35.235 32.500 0.107 0.000 1.301 3 K HN 0.215 nan 8.250 nan 0.000 0.433 4 A N 1.027 123.974 122.820 0.211 0.000 2.594 4 A HA 0.807 5.124 4.320 -0.005 0.000 0.291 4 A C -1.691 176.098 177.584 0.342 0.000 1.105 4 A CA -0.729 51.426 52.037 0.197 0.000 0.694 4 A CB 2.082 21.116 19.000 0.057 0.000 1.291 4 A HN 0.399 nan 8.150 nan 0.000 0.410 5 V N -0.619 119.439 119.914 0.241 0.000 3.049 5 V HA 0.723 4.840 4.120 -0.005 0.000 0.309 5 V C -1.467 174.719 176.094 0.153 0.000 1.148 5 V CA -0.300 62.095 62.300 0.158 0.000 0.990 5 V CB 1.821 33.667 31.823 0.037 0.000 1.039 5 V HN 1.774 nan 8.190 nan 0.000 0.430 6 C N 5.454 124.818 119.300 0.106 0.000 2.516 6 C HA 0.750 5.207 4.460 -0.005 0.000 0.338 6 C C -0.886 174.114 174.990 0.017 0.000 1.132 6 C CA -0.338 58.744 59.018 0.107 0.000 1.310 6 C CB 0.662 28.552 27.740 0.250 0.000 1.898 6 C HN 0.823 nan 8.230 nan 0.000 0.452 7 V N 7.756 127.674 119.914 0.007 0.000 2.364 7 V HA 0.348 4.465 4.120 -0.005 0.000 0.272 7 V C 0.132 176.229 176.094 0.004 0.000 1.036 7 V CA -0.178 62.117 62.300 -0.009 0.000 0.880 7 V CB 1.151 32.968 31.823 -0.010 0.000 0.991 7 V HN 0.743 nan 8.190 nan 0.000 0.460 8 L N 6.085 127.312 121.223 0.006 0.000 2.281 8 L HA 0.542 4.880 4.340 -0.005 0.000 0.285 8 L C 0.119 176.984 176.870 -0.007 0.000 1.074 8 L CA -0.071 54.774 54.840 0.008 0.000 0.817 8 L CB 0.604 42.679 42.059 0.025 0.000 1.168 8 L HN 0.568 nan 8.230 nan 0.000 0.434 9 K N 1.718 122.111 120.400 -0.012 0.000 2.469 9 K HA 0.802 5.119 4.320 -0.005 0.000 0.254 9 K C -0.315 176.273 176.600 -0.020 0.000 0.939 9 K CA -0.621 55.657 56.287 -0.016 0.000 0.812 9 K CB 2.676 35.169 32.500 -0.012 0.000 1.301 9 K HN 0.692 nan 8.250 nan 0.000 0.433 10 G N 0.082 108.870 108.800 -0.020 0.000 2.911 10 G HA2 0.145 4.102 3.960 -0.005 0.000 0.299 10 G HA3 0.145 4.102 3.960 -0.005 0.000 0.299 10 G C -0.626 174.265 174.900 -0.014 0.000 1.283 10 G CA -0.403 44.685 45.100 -0.020 0.000 0.805 10 G HN 0.499 nan 8.290 nan 0.000 0.548 11 D N -0.373 120.020 120.400 -0.011 0.000 2.289 11 D HA 0.158 4.795 4.640 -0.005 0.000 0.207 11 D C 1.565 177.862 176.300 -0.006 0.000 0.966 11 D CA 1.087 55.083 54.000 -0.006 0.000 0.868 11 D CB 0.317 41.116 40.800 -0.003 0.000 0.943 11 D HN 0.425 nan 8.370 nan 0.000 0.514 12 G N 0.721 109.517 108.800 -0.008 0.000 2.782 12 G HA2 0.305 4.262 3.960 -0.005 0.000 0.201 12 G HA3 0.305 4.262 3.960 -0.005 0.000 0.201 12 G C -1.572 173.321 174.900 -0.012 0.000 1.374 12 G CA -0.444 44.652 45.100 -0.007 0.000 1.039 12 G HN -0.052 nan 8.290 nan 0.000 0.576 13 P HA 0.145 nan 4.420 nan 0.000 0.251 13 P C 0.112 177.394 177.300 -0.030 0.000 1.223 13 P CA 0.014 63.102 63.100 -0.019 0.000 0.796 13 P CB 0.315 32.005 31.700 -0.016 0.000 1.068 14 V N 2.952 122.843 119.914 -0.038 0.000 2.508 14 V HA 0.121 4.238 4.120 -0.005 0.000 0.281 14 V C 0.612 176.680 176.094 -0.044 0.000 1.041 14 V CA 0.329 62.596 62.300 -0.055 0.000 1.016 14 V CB 0.264 32.044 31.823 -0.072 0.000 0.984 14 V HN 0.319 nan 8.190 nan 0.000 0.478 15 Q N 3.811 123.583 119.800 -0.046 0.000 2.590 15 Q HA 0.873 5.210 4.340 -0.005 0.000 0.295 15 Q C -0.501 175.476 176.000 -0.039 0.000 0.973 15 Q CA -0.927 54.856 55.803 -0.034 0.000 0.768 15 Q CB 2.801 31.523 28.738 -0.025 0.000 1.479 15 Q HN 0.859 nan 8.270 nan 0.000 0.419 16 G N -0.006 108.777 108.800 -0.029 0.000 2.355 16 G HA2 0.463 4.420 3.960 -0.005 0.000 0.296 16 G HA3 0.463 4.420 3.960 -0.005 0.000 0.296 16 G C -1.617 173.263 174.900 -0.032 0.000 1.507 16 G CA -0.526 44.554 45.100 -0.034 0.000 0.823 16 G HN 0.483 nan 8.290 nan 0.000 0.569 17 T N 1.358 115.882 114.554 -0.050 0.000 2.812 17 T HA 0.610 4.958 4.350 -0.005 0.000 0.282 17 T C -0.256 174.340 174.700 -0.173 0.000 0.990 17 T CA -0.436 61.599 62.100 -0.110 0.000 0.960 17 T CB 1.067 69.874 68.868 -0.101 0.000 0.948 17 T HN 0.431 nan 8.240 nan 0.000 0.438 18 I N 3.390 123.824 120.570 -0.228 0.000 2.441 18 I HA 0.442 4.609 4.170 -0.005 0.000 0.295 18 I C -0.153 175.640 176.117 -0.539 0.000 0.994 18 I CA -0.806 60.325 61.300 -0.281 0.000 1.144 18 I CB 1.501 39.426 38.000 -0.125 0.000 1.314 18 I HN 0.690 nan 8.210 nan 0.000 0.445 19 H N 5.192 124.050 119.070 -0.352 0.000 2.569 19 H HA 0.678 5.231 4.556 -0.005 0.000 0.357 19 H C -1.202 173.823 175.328 -0.505 0.000 1.153 19 H CA -0.300 55.596 56.048 -0.253 0.000 1.193 19 H CB 1.845 31.550 29.762 -0.094 0.000 1.602 19 H HN 0.300 nan 8.280 nan 0.000 0.523 20 F N 0.273 120.315 119.950 0.154 0.000 2.540 20 F HA 0.380 4.905 4.527 -0.004 0.000 0.317 20 F C -0.119 175.734 175.800 0.089 0.000 1.104 20 F CA -0.739 57.322 58.000 0.102 0.000 0.913 20 F CB 2.145 41.184 39.000 0.066 0.000 1.170 20 F HN 0.467 nan 8.300 nan 0.000 0.450 21 E N 1.618 121.955 120.200 0.229 0.000 2.278 21 E HA 0.697 5.044 4.350 -0.005 0.000 0.272 21 E C -1.513 175.159 176.600 0.120 0.000 0.890 21 E CA -0.955 55.533 56.400 0.147 0.000 0.770 21 E CB 1.828 31.583 29.700 0.091 0.000 1.212 21 E HN 0.770 nan 8.360 nan 0.000 0.415 22 A N 4.700 127.579 122.820 0.098 0.000 2.396 22 A HA 0.346 4.664 4.320 -0.005 0.000 0.279 22 A C -0.515 177.103 177.584 0.057 0.000 1.165 22 A CA -0.021 52.062 52.037 0.076 0.000 0.824 22 A CB 0.146 19.184 19.000 0.063 0.000 1.100 22 A HN 0.513 nan 8.150 nan 0.000 0.516 23 K N 2.507 122.938 120.400 0.051 0.000 2.545 23 K HA 0.549 4.866 4.320 -0.005 0.000 0.252 23 K C 0.789 177.407 176.600 0.030 0.000 0.948 23 K CA 0.224 56.533 56.287 0.037 0.000 0.827 23 K CB 1.773 34.293 32.500 0.034 0.000 1.128 23 K HN 1.317 nan 8.250 nan 0.000 0.429 24 G N 2.913 111.728 108.800 0.025 0.000 2.561 24 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.289 24 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.289 24 G C 0.096 175.010 174.900 0.023 0.000 1.169 24 G CA 0.378 45.490 45.100 0.020 0.000 0.980 24 G HN 0.682 nan 8.290 nan 0.000 0.550 25 D N 0.965 121.377 120.400 0.019 0.000 2.363 25 D HA 0.328 4.965 4.640 -0.005 0.000 0.214 25 D C 1.015 177.326 176.300 0.019 0.000 1.093 25 D CA 1.202 55.212 54.000 0.018 0.000 0.837 25 D CB 0.767 41.573 40.800 0.009 0.000 0.948 25 D HN 0.407 nan 8.370 nan 0.000 0.507 26 T N -0.617 113.953 114.554 0.026 0.000 2.807 26 T HA 0.520 4.867 4.350 -0.005 0.000 0.277 26 T C -1.098 173.635 174.700 0.055 0.000 1.006 26 T CA -0.562 61.558 62.100 0.033 0.000 1.006 26 T CB 1.889 70.773 68.868 0.027 0.000 1.274 26 T HN -0.337 nan 8.240 nan 0.000 0.569 27 V N 2.116 122.074 119.914 0.072 0.000 2.487 27 V HA 0.540 4.658 4.120 -0.005 0.000 0.298 27 V C -0.471 175.693 176.094 0.115 0.000 1.028 27 V CA -0.699 61.668 62.300 0.112 0.000 0.860 27 V CB 1.731 33.644 31.823 0.149 0.000 0.991 27 V HN 0.700 nan 8.190 nan 0.000 0.427 28 V N 5.789 125.768 119.914 0.109 0.000 2.407 28 V HA 0.452 4.569 4.120 -0.005 0.000 0.278 28 V C -0.124 176.012 176.094 0.071 0.000 1.037 28 V CA -0.488 61.859 62.300 0.077 0.000 0.900 28 V CB 1.777 33.629 31.823 0.048 0.000 0.983 28 V HN 0.612 nan 8.190 nan 0.000 0.459 29 V N 4.915 124.852 119.914 0.037 0.000 2.384 29 V HA 0.727 4.844 4.120 -0.005 0.000 0.287 29 V C 0.284 176.337 176.094 -0.068 0.000 1.020 29 V CA -0.246 62.009 62.300 -0.075 0.000 0.850 29 V CB 1.537 33.368 31.823 0.012 0.000 0.987 29 V HN 1.066 nan 8.190 nan 0.000 0.436 30 T N 0.924 115.414 114.554 -0.107 0.000 2.838 30 T HA 0.997 5.344 4.350 -0.005 0.000 0.292 30 T C 0.013 174.706 174.700 -0.012 0.000 1.113 30 T CA -0.194 61.881 62.100 -0.043 0.000 1.008 30 T CB 2.092 70.949 68.868 -0.018 0.000 1.259 30 T HN 1.756 nan 8.240 nan 0.000 0.520 31 G N 0.196 109.005 108.800 0.015 0.000 2.298 31 G HA2 0.451 4.408 3.960 -0.005 0.000 0.309 31 G HA3 0.451 4.408 3.960 -0.005 0.000 0.309 31 G C -0.641 174.237 174.900 -0.037 0.000 1.279 31 G CA 0.112 45.237 45.100 0.042 0.000 1.042 31 G HN 2.198 nan 8.290 nan 0.000 0.480 32 S N -1.485 114.185 115.700 -0.049 0.000 2.570 32 S HA 0.807 5.274 4.470 -0.005 0.000 0.270 32 S C -1.106 173.440 174.600 -0.090 0.000 1.149 32 S CA -0.677 57.475 58.200 -0.081 0.000 0.837 32 S CB 1.946 65.115 63.200 -0.052 0.000 1.124 32 S HN 1.275 nan 8.310 nan 0.000 0.465 33 I N 2.016 122.516 120.570 -0.117 0.000 2.545 33 I HA 0.589 4.756 4.170 -0.005 0.000 0.292 33 I C 0.008 176.064 176.117 -0.102 0.000 1.040 33 I CA -0.507 60.725 61.300 -0.113 0.000 1.068 33 I CB 2.605 40.510 38.000 -0.159 0.000 1.251 33 I HN 0.976 nan 8.210 nan 0.000 0.424 34 T N 0.375 114.879 114.554 -0.082 0.000 2.926 34 T HA 0.694 5.041 4.350 -0.005 0.000 0.289 34 T C 0.718 175.372 174.700 -0.076 0.000 1.054 34 T CA -0.138 61.919 62.100 -0.071 0.000 1.015 34 T CB 1.776 70.616 68.868 -0.048 0.000 1.167 34 T HN 1.103 nan 8.240 nan 0.000 0.526 35 G N 0.220 108.981 108.800 -0.064 0.000 2.143 35 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.249 35 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.249 35 G C -0.089 174.763 174.900 -0.079 0.000 0.981 35 G CA 0.207 45.273 45.100 -0.057 0.000 0.665 35 G HN 0.855 nan 8.290 nan 0.000 0.528 36 L N 1.300 122.451 121.223 -0.120 0.000 2.421 36 L HA 0.571 4.908 4.340 -0.005 0.000 0.263 36 L C 1.501 178.342 176.870 -0.049 0.000 1.122 36 L CA -0.245 54.477 54.840 -0.197 0.000 0.804 36 L CB 1.053 42.878 42.059 -0.389 0.000 1.150 36 L HN 0.346 nan 8.230 nan 0.000 0.457 37 T N -1.779 112.816 114.554 0.068 0.000 2.913 37 T HA 0.135 4.483 4.350 -0.005 0.000 0.297 37 T C -0.044 174.791 174.700 0.225 0.000 1.029 37 T CA -0.814 61.379 62.100 0.155 0.000 1.104 37 T CB 1.144 70.121 68.868 0.181 0.000 0.964 37 T HN 0.619 nan 8.240 nan 0.000 0.532 38 E N 0.948 121.217 120.200 0.115 0.000 2.452 38 E HA 0.407 4.754 4.350 -0.005 0.000 0.261 38 E C 0.744 177.393 176.600 0.081 0.000 0.987 38 E CA 0.701 57.153 56.400 0.087 0.000 0.926 38 E CB -0.466 29.260 29.700 0.043 0.000 0.934 38 E HN 1.139 nan 8.360 nan 0.000 0.452 39 G N 3.794 112.637 108.800 0.071 0.000 2.362 39 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.517 39 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.517 39 G C -1.308 173.597 174.900 0.009 0.000 1.256 39 G CA -0.461 44.647 45.100 0.013 0.000 1.027 39 G HN 0.609 nan 8.290 nan 0.000 0.491 40 D N 0.605 120.956 120.400 -0.081 0.000 2.304 40 D HA 0.646 5.283 4.640 -0.005 0.000 0.247 40 D C -0.018 176.104 176.300 -0.297 0.000 1.089 40 D CA 0.522 54.477 54.000 -0.076 0.000 0.910 40 D CB 0.886 41.666 40.800 -0.034 0.000 1.199 40 D HN 0.495 nan 8.370 nan 0.000 0.426 41 H N -0.928 118.163 119.070 0.036 0.000 2.877 41 H HA 0.487 5.041 4.556 -0.005 0.000 0.347 41 H C 0.426 175.811 175.328 0.095 0.000 1.042 41 H CA -0.798 55.291 56.048 0.069 0.000 1.276 41 H CB 1.641 31.429 29.762 0.045 0.000 1.681 41 H HN 0.405 nan 8.280 nan 0.000 0.521 42 G N 1.603 110.538 108.800 0.225 0.000 2.414 42 G HA2 0.213 4.171 3.960 -0.005 0.000 0.236 42 G HA3 0.213 4.171 3.960 -0.005 0.000 0.236 42 G C -0.981 173.973 174.900 0.089 0.000 1.293 42 G CA 0.163 45.332 45.100 0.114 0.000 0.869 42 G HN 0.425 nan 8.290 nan 0.000 0.556 43 F N 2.649 122.316 119.950 -0.472 0.000 2.659 43 F HA 0.494 5.019 4.527 -0.004 0.000 0.342 43 F C -0.356 175.220 175.800 -0.373 0.000 1.168 43 F CA -1.048 56.787 58.000 -0.276 0.000 1.003 43 F CB 0.994 39.947 39.000 -0.078 0.000 1.267 43 F HN 0.627 nan 8.300 nan 0.000 0.463 44 H N 2.547 121.594 119.070 -0.038 0.000 2.946 44 H HA 0.715 5.268 4.556 -0.005 0.000 0.365 44 H C -1.275 174.004 175.328 -0.082 0.000 1.197 44 H CA -1.453 54.509 56.048 -0.143 0.000 1.131 44 H CB 2.192 31.767 29.762 -0.312 0.000 1.849 44 H HN 0.195 nan 8.280 nan 0.000 0.555 45 V N 2.432 122.384 119.914 0.063 0.000 2.370 45 V HA 0.130 4.247 4.120 -0.005 0.000 0.279 45 V C 0.082 176.261 176.094 0.142 0.000 1.029 45 V CA -0.537 61.812 62.300 0.082 0.000 0.870 45 V CB 0.410 32.261 31.823 0.048 0.000 0.984 45 V HN 0.708 nan 8.190 nan 0.000 0.451 46 H N 2.865 121.968 119.070 0.056 0.000 2.488 46 H HA 0.192 4.744 4.556 -0.005 0.000 0.347 46 H C 0.756 176.053 175.328 -0.052 0.000 1.174 46 H CA -0.339 55.762 56.048 0.088 0.000 1.307 46 H CB 2.000 31.834 29.762 0.120 0.000 1.517 46 H HN 0.672 nan 8.280 nan 0.000 0.554 47 Q N 1.715 121.470 119.800 -0.075 0.000 2.096 47 Q HA -0.116 4.222 4.340 -0.005 0.000 0.204 47 Q C -0.436 175.215 176.000 -0.582 0.000 0.982 47 Q CA 1.518 57.077 55.803 -0.408 0.000 0.850 47 Q CB 0.238 28.545 28.738 -0.719 0.000 0.901 47 Q HN 0.322 nan 8.270 nan 0.000 0.422 48 F N -1.557 118.412 119.950 0.031 0.000 2.458 48 F HA 0.458 4.982 4.527 -0.005 0.000 0.330 48 F C 0.869 176.657 175.800 -0.021 0.000 1.082 48 F CA -0.886 57.108 58.000 -0.011 0.000 0.995 48 F CB 1.517 40.522 39.000 0.008 0.000 1.170 48 F HN -0.128 nan 8.300 nan 0.000 0.478 49 G N 0.749 109.644 108.800 0.157 0.000 3.943 49 G HA2 0.111 4.068 3.960 -0.005 0.000 0.275 49 G HA3 0.111 4.068 3.960 -0.005 0.000 0.275 49 G C -0.900 174.035 174.900 0.059 0.000 1.234 49 G CA -0.148 44.988 45.100 0.060 0.000 1.522 49 G HN 0.481 nan 8.290 nan 0.000 0.636 50 D N 0.420 120.872 120.400 0.087 0.000 2.427 50 D HA 0.131 4.768 4.640 -0.005 0.000 0.226 50 D C 0.241 176.557 176.300 0.027 0.000 1.076 50 D CA -0.591 53.433 54.000 0.039 0.000 0.849 50 D CB 1.141 41.953 40.800 0.021 0.000 1.052 50 D HN 0.146 nan 8.370 nan 0.000 0.515 51 N N 1.761 120.465 118.700 0.008 0.000 2.238 51 N HA -0.046 4.691 4.740 -0.005 0.000 0.222 51 N C 1.389 176.896 175.510 -0.005 0.000 1.133 51 N CA 0.258 53.308 53.050 0.000 0.000 0.854 51 N CB 0.361 38.845 38.487 -0.005 0.000 1.041 51 N HN 0.342 nan 8.380 nan 0.000 0.510 52 T N -2.419 112.131 114.554 -0.007 0.000 2.881 52 T HA -0.138 4.209 4.350 -0.005 0.000 0.270 52 T C 0.954 175.648 174.700 -0.009 0.000 1.068 52 T CA 1.171 63.264 62.100 -0.011 0.000 1.131 52 T CB -0.120 68.736 68.868 -0.019 0.000 0.871 52 T HN 0.257 nan 8.240 nan 0.000 0.479 53 Q N 0.927 120.724 119.800 -0.005 0.000 2.182 53 Q HA 0.495 4.832 4.340 -0.005 0.000 0.305 53 Q C 0.904 176.903 176.000 -0.001 0.000 0.880 53 Q CA -0.220 55.581 55.803 -0.002 0.000 1.131 53 Q CB 0.920 29.658 28.738 0.000 0.000 1.237 53 Q HN 0.672 nan 8.270 nan 0.000 0.447 54 G N 0.233 109.029 108.800 -0.005 0.000 2.498 54 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.245 54 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.245 54 G C 0.594 175.484 174.900 -0.016 0.000 1.204 54 G CA -0.168 44.926 45.100 -0.010 0.000 0.933 54 G HN 0.397 nan 8.290 nan 0.000 0.574 55 c N 0.886 119.469 118.600 -0.029 0.000 2.539 55 c HA 0.260 4.827 4.570 -0.005 0.000 0.268 55 c C 3.024 177.087 174.090 -0.045 0.000 1.395 55 c CA 1.568 57.863 56.329 -0.057 0.000 1.757 55 c CB -1.455 40.999 42.510 -0.094 0.000 1.851 55 c HN 0.819 nan 8.230 nan 0.000 0.545 56 T N 1.923 116.473 114.554 -0.007 0.000 2.674 56 T HA -0.161 4.187 4.350 -0.005 0.000 0.265 56 T C 1.950 176.682 174.700 0.053 0.000 1.039 56 T CA 2.196 64.312 62.100 0.026 0.000 1.150 56 T CB -0.408 68.477 68.868 0.027 0.000 0.864 56 T HN 0.740 nan 8.240 nan 0.000 0.427 57 S N 1.875 117.600 115.700 0.041 0.000 2.537 57 S HA 0.073 4.540 4.470 -0.005 0.000 0.240 57 S C 2.187 176.861 174.600 0.123 0.000 0.981 57 S CA 0.635 58.869 58.200 0.056 0.000 0.948 57 S CB -0.517 62.694 63.200 0.019 0.000 0.759 57 S HN 0.532 nan 8.310 nan 0.000 0.531 58 A N 1.555 124.451 122.820 0.128 0.000 2.121 58 A HA 0.461 4.779 4.320 -0.005 0.000 0.218 58 A C 1.615 179.412 177.584 0.354 0.000 1.154 58 A CA 0.811 52.970 52.037 0.202 0.000 0.679 58 A CB -1.274 17.766 19.000 0.067 0.000 0.795 58 A HN 1.395 nan 8.150 nan 0.000 0.458 59 G N -0.892 108.108 108.800 0.334 0.000 2.642 59 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.231 59 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.231 59 G C -2.486 172.604 174.900 0.317 0.000 1.338 59 G CA -0.219 45.087 45.100 0.344 0.000 0.883 59 G HN 0.514 nan 8.290 nan 0.000 0.570 60 P HA 0.250 nan 4.420 nan 0.000 0.275 60 P C -0.094 177.085 177.300 -0.201 0.000 1.266 60 P CA -0.261 62.788 63.100 -0.085 0.000 0.793 60 P CB 0.261 31.880 31.700 -0.136 0.000 1.074 61 H N -0.991 117.812 119.070 -0.445 0.000 2.790 61 H HA 0.038 4.591 4.556 -0.005 0.000 0.358 61 H C 0.169 175.335 175.328 -0.270 0.000 1.103 61 H CA -0.694 55.081 56.048 -0.455 0.000 1.426 61 H CB -0.025 29.540 29.762 -0.328 0.000 1.424 61 H HN 0.291 nan 8.280 nan 0.000 0.599 62 F N 3.267 123.122 119.950 -0.158 0.000 2.571 62 F HA -0.052 4.474 4.527 -0.002 0.000 0.390 62 F C 0.211 175.936 175.800 -0.125 0.000 1.043 62 F CA -0.320 57.584 58.000 -0.162 0.000 1.164 62 F CB -0.211 38.726 39.000 -0.105 0.000 1.049 62 F HN 0.498 nan 8.300 nan 0.000 0.552 63 N N 7.964 126.433 118.700 -0.385 0.000 2.687 63 N HA 0.301 5.038 4.740 -0.005 0.000 0.275 63 N C -2.089 173.218 175.510 -0.338 0.000 1.789 63 N CA -1.430 51.398 53.050 -0.371 0.000 0.806 63 N CB 0.559 38.827 38.487 -0.364 0.000 1.256 63 N HN 0.264 nan 8.380 nan 0.000 0.500 64 P HA -0.060 nan 4.420 nan 0.000 0.222 64 P C 0.760 177.965 177.300 -0.158 0.000 1.147 64 P CA 0.743 63.655 63.100 -0.313 0.000 0.790 64 P CB 0.604 32.044 31.700 -0.434 0.000 0.780 65 L N -0.662 120.495 121.223 -0.109 0.000 2.628 65 L HA 0.151 4.488 4.340 -0.005 0.000 0.229 65 L C 0.384 177.242 176.870 -0.020 0.000 1.137 65 L CA -0.062 54.759 54.840 -0.031 0.000 0.909 65 L CB -0.544 41.524 42.059 0.016 0.000 1.137 65 L HN -0.167 nan 8.230 nan 0.000 0.470 66 S N 0.276 115.957 115.700 -0.032 0.000 3.628 66 S HA -0.188 4.279 4.470 -0.005 0.000 0.373 66 S C 0.260 174.880 174.600 0.033 0.000 0.968 66 S CA 0.916 59.112 58.200 -0.005 0.000 1.215 66 S CB -1.422 61.772 63.200 -0.010 0.000 0.912 66 S HN 0.465 nan 8.310 nan 0.000 0.495 67 K N 0.409 120.859 120.400 0.083 0.000 2.288 67 K HA 0.505 4.822 4.320 -0.005 0.000 0.234 67 K C 0.360 177.029 176.600 0.114 0.000 1.037 67 K CA -0.971 55.358 56.287 0.069 0.000 0.914 67 K CB 1.049 33.561 32.500 0.019 0.000 1.197 67 K HN 0.092 nan 8.250 nan 0.000 0.471 68 K N 0.694 121.082 120.400 -0.020 0.000 2.090 68 K HA 0.118 4.435 4.320 -0.005 0.000 0.250 68 K C -0.278 176.067 176.600 -0.425 0.000 1.004 68 K CA -0.473 55.769 56.287 -0.076 0.000 0.919 68 K CB 0.613 33.087 32.500 -0.043 0.000 1.045 68 K HN 0.455 nan 8.250 nan 0.000 0.471 69 H N -0.643 118.068 119.070 -0.598 0.000 2.790 69 H HA 0.285 4.838 4.556 -0.005 0.000 0.358 69 H C 0.042 175.175 175.328 -0.325 0.000 1.103 69 H CA 1.193 56.823 56.048 -0.696 0.000 1.426 69 H CB 0.627 30.212 29.762 -0.295 0.000 1.424 69 H HN 0.661 nan 8.280 nan 0.000 0.599 70 G N 1.501 109.792 108.800 -0.847 0.000 2.682 70 G HA2 0.477 4.434 3.960 -0.005 0.000 0.303 70 G HA3 0.477 4.434 3.960 -0.005 0.000 0.303 70 G C -0.521 174.098 174.900 -0.467 0.000 1.341 70 G CA -0.497 44.324 45.100 -0.465 0.000 0.784 70 G HN 0.889 nan 8.290 nan 0.000 0.497 71 G N -0.758 107.917 108.800 -0.207 0.000 2.502 71 G HA2 0.576 4.533 3.960 -0.005 0.000 0.305 71 G HA3 0.576 4.533 3.960 -0.005 0.000 0.305 71 G C -0.882 173.965 174.900 -0.087 0.000 1.190 71 G CA -0.894 44.142 45.100 -0.106 0.000 0.933 71 G HN 0.372 nan 8.290 nan 0.000 0.503 72 P HA -0.061 nan 4.420 nan 0.000 0.225 72 P C 0.899 178.185 177.300 -0.024 0.000 1.148 72 P CA 0.925 64.017 63.100 -0.014 0.000 0.779 72 P CB 0.351 32.070 31.700 0.032 0.000 0.780 73 K N -0.401 119.984 120.400 -0.025 0.000 2.374 73 K HA 0.139 4.456 4.320 -0.005 0.000 0.196 73 K C 0.335 176.912 176.600 -0.038 0.000 1.023 73 K CA 0.154 56.426 56.287 -0.025 0.000 1.103 73 K CB -0.035 32.456 32.500 -0.015 0.000 0.848 73 K HN 0.267 nan 8.250 nan 0.000 0.528 74 D N 1.083 121.450 120.400 -0.055 0.000 2.283 74 D HA -0.008 4.629 4.640 -0.005 0.000 0.248 74 D C 1.235 177.495 176.300 -0.066 0.000 1.072 74 D CA -0.060 53.903 54.000 -0.062 0.000 0.929 74 D CB 1.535 42.286 40.800 -0.083 0.000 1.182 74 D HN -0.075 nan 8.370 nan 0.000 0.433 75 E N 0.863 121.029 120.200 -0.057 0.000 2.046 75 E HA -0.188 4.159 4.350 -0.005 0.000 0.190 75 E C 0.165 176.726 176.600 -0.065 0.000 0.982 75 E CA 1.065 57.433 56.400 -0.054 0.000 0.800 75 E CB 0.105 29.780 29.700 -0.042 0.000 0.756 75 E HN 0.349 nan 8.360 nan 0.000 0.449 76 E N 0.772 120.928 120.200 -0.073 0.000 2.001 76 E HA 0.219 4.566 4.350 -0.005 0.000 0.279 76 E C -0.827 175.687 176.600 -0.144 0.000 1.045 76 E CA -0.290 56.057 56.400 -0.088 0.000 0.833 76 E CB 0.056 29.711 29.700 -0.074 0.000 1.077 76 E HN 0.271 nan 8.360 nan 0.000 0.397 77 R N 1.929 122.334 120.500 -0.159 0.000 2.728 77 R HA 0.444 4.781 4.340 -0.005 0.000 0.274 77 R C -0.922 175.280 176.300 -0.164 0.000 1.030 77 R CA -0.964 54.985 56.100 -0.251 0.000 0.876 77 R CB 0.682 30.859 30.300 -0.203 0.000 1.259 77 R HN 0.375 nan 8.270 nan 0.000 0.468 78 H N -0.432 118.577 119.070 -0.103 0.000 2.505 78 H HA 0.179 4.732 4.556 -0.004 0.000 0.351 78 H C 0.983 176.253 175.328 -0.097 0.000 1.151 78 H CA -0.813 55.188 56.048 -0.080 0.000 1.339 78 H CB 1.946 31.709 29.762 0.001 0.000 1.483 78 H HN 0.269 nan 8.280 nan 0.000 0.558 79 V N 2.285 122.191 119.914 -0.013 0.000 2.392 79 V HA -0.211 3.906 4.120 -0.005 0.000 0.249 79 V C 2.249 178.383 176.094 0.066 0.000 1.059 79 V CA 2.360 64.636 62.300 -0.041 0.000 1.051 79 V CB -0.672 31.027 31.823 -0.206 0.000 0.658 79 V HN 1.072 nan 8.190 nan 0.000 0.455 80 G N -0.755 108.108 108.800 0.105 0.000 2.848 80 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.208 80 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.208 80 G C 0.220 175.148 174.900 0.046 0.000 1.152 80 G CA -0.052 45.119 45.100 0.118 0.000 0.789 80 G HN 0.460 nan 8.290 nan 0.000 0.531 81 D N 0.986 121.410 120.400 0.039 0.000 2.455 81 D HA 0.163 4.800 4.640 -0.005 0.000 0.234 81 D C 1.153 177.514 176.300 0.101 0.000 1.224 81 D CA 0.026 54.045 54.000 0.032 0.000 0.999 81 D CB 0.830 41.536 40.800 -0.157 0.000 1.072 81 D HN 0.157 nan 8.370 nan 0.000 0.514 82 L N 1.051 122.391 121.223 0.196 0.000 2.685 82 L HA 0.215 4.552 4.340 -0.005 0.000 0.233 82 L C 1.619 178.623 176.870 0.223 0.000 1.173 82 L CA -0.302 54.644 54.840 0.177 0.000 0.961 82 L CB -0.507 41.645 42.059 0.156 0.000 1.217 82 L HN 0.475 nan 8.230 nan 0.000 0.478 83 G N 1.148 110.089 108.800 0.235 0.000 2.556 83 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.283 83 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.283 83 G C -0.069 174.950 174.900 0.198 0.000 1.177 83 G CA -0.258 44.966 45.100 0.207 0.000 0.978 83 G HN 0.360 nan 8.290 nan 0.000 0.554 84 N N 0.154 118.940 118.700 0.145 0.000 2.319 84 N HA 0.607 5.344 4.740 -0.005 0.000 0.305 84 N C 0.061 175.603 175.510 0.053 0.000 1.103 84 N CA 0.243 53.358 53.050 0.110 0.000 0.815 84 N CB 2.259 40.792 38.487 0.077 0.000 1.288 84 N HN 1.170 nan 8.380 nan 0.000 0.493 85 V N -1.397 118.519 119.914 0.002 0.000 2.850 85 V HA 0.726 4.843 4.120 -0.005 0.000 0.315 85 V C 0.038 176.128 176.094 -0.007 0.000 1.064 85 V CA -0.460 61.776 62.300 -0.106 0.000 0.979 85 V CB 1.651 33.269 31.823 -0.341 0.000 1.039 85 V HN 0.554 nan 8.190 nan 0.000 0.452 86 T N 2.843 117.385 114.554 -0.021 0.000 2.815 86 T HA 0.755 5.102 4.350 -0.005 0.000 0.289 86 T C -0.011 174.698 174.700 0.015 0.000 1.000 86 T CA 0.064 62.177 62.100 0.022 0.000 0.958 86 T CB 1.192 70.063 68.868 0.006 0.000 0.944 86 T HN 1.308 nan 8.240 nan 0.000 0.442 87 A N 3.470 126.329 122.820 0.065 0.000 2.309 87 A HA 0.639 4.956 4.320 -0.005 0.000 0.298 87 A C 0.365 177.965 177.584 0.026 0.000 1.165 87 A CA -0.838 51.216 52.037 0.028 0.000 0.821 87 A CB 0.257 19.281 19.000 0.040 0.000 1.102 87 A HN 0.860 nan 8.150 nan 0.000 0.500 88 D N 1.236 121.638 120.400 0.003 0.000 2.440 88 D HA 0.150 4.787 4.640 -0.005 0.000 0.269 88 D C 0.893 177.199 176.300 0.009 0.000 1.249 88 D CA -0.411 53.592 54.000 0.004 0.000 1.055 88 D CB 0.337 41.133 40.800 -0.005 0.000 1.104 88 D HN 0.353 nan 8.370 nan 0.000 0.561 89 K N -0.758 119.646 120.400 0.007 0.000 2.280 89 K HA -0.065 4.252 4.320 -0.005 0.000 0.202 89 K C 0.766 177.369 176.600 0.004 0.000 1.047 89 K CA 1.084 57.376 56.287 0.008 0.000 0.942 89 K CB -0.305 32.198 32.500 0.006 0.000 0.739 89 K HN 0.282 nan 8.250 nan 0.000 0.457 90 N N 0.058 118.757 118.700 -0.002 0.000 2.461 90 N HA 0.068 4.805 4.740 -0.005 0.000 0.188 90 N C 0.493 175.996 175.510 -0.012 0.000 1.134 90 N CA 0.966 54.012 53.050 -0.007 0.000 0.878 90 N CB 0.653 39.134 38.487 -0.010 0.000 0.972 90 N HN 0.447 nan 8.380 nan 0.000 0.456 91 G N -0.232 108.562 108.800 -0.010 0.000 2.143 91 G HA2 -0.253 3.705 3.960 -0.005 0.000 0.249 91 G HA3 -0.253 3.705 3.960 -0.005 0.000 0.249 91 G C -0.178 174.695 174.900 -0.046 0.000 0.981 91 G CA 0.180 45.267 45.100 -0.023 0.000 0.665 91 G HN 0.183 nan 8.290 nan 0.000 0.528 92 V N 0.545 120.436 119.914 -0.038 0.000 2.427 92 V HA 0.809 4.926 4.120 -0.005 0.000 0.286 92 V C 0.539 176.599 176.094 -0.056 0.000 1.034 92 V CA -0.129 62.140 62.300 -0.051 0.000 0.893 92 V CB 1.638 33.437 31.823 -0.039 0.000 0.982 92 V HN 1.198 nan 8.190 nan 0.000 0.452 93 A N 6.196 128.966 122.820 -0.084 0.000 2.318 93 A HA 0.812 5.129 4.320 -0.005 0.000 0.317 93 A C -0.751 176.765 177.584 -0.114 0.000 1.159 93 A CA -0.553 51.425 52.037 -0.098 0.000 0.799 93 A CB 0.726 19.646 19.000 -0.135 0.000 1.194 93 A HN 0.609 nan 8.150 nan 0.000 0.479 94 I N 3.392 123.906 120.570 -0.095 0.000 2.331 94 I HA 0.263 4.430 4.170 -0.005 0.000 0.292 94 I C -0.076 175.970 176.117 -0.117 0.000 0.998 94 I CA -0.389 60.857 61.300 -0.089 0.000 1.267 94 I CB 1.078 39.043 38.000 -0.058 0.000 1.386 94 I HN 0.287 nan 8.210 nan 0.000 0.476 95 V N 5.984 125.816 119.914 -0.136 0.000 2.439 95 V HA 0.397 4.514 4.120 -0.005 0.000 0.282 95 V C -0.127 175.920 176.094 -0.078 0.000 1.039 95 V CA -0.289 61.917 62.300 -0.156 0.000 0.913 95 V CB 1.666 33.354 31.823 -0.225 0.000 0.983 95 V HN 0.784 nan 8.190 nan 0.000 0.460 96 D N 5.112 125.482 120.400 -0.050 0.000 2.354 96 D HA 0.428 5.065 4.640 -0.005 0.000 0.230 96 D C -1.245 175.059 176.300 0.007 0.000 1.361 96 D CA -0.156 53.833 54.000 -0.020 0.000 0.992 96 D CB 0.852 41.639 40.800 -0.022 0.000 1.409 96 D HN 0.427 nan 8.370 nan 0.000 0.573 97 I N 1.967 122.556 120.570 0.032 0.000 2.802 97 I HA 0.472 4.639 4.170 -0.005 0.000 0.298 97 I C -0.786 175.370 176.117 0.064 0.000 1.176 97 I CA -1.116 60.222 61.300 0.064 0.000 1.025 97 I CB 2.714 40.790 38.000 0.126 0.000 1.243 97 I HN 0.101 nan 8.210 nan 0.000 0.424 98 V N 3.548 123.498 119.914 0.059 0.000 2.531 98 V HA 0.419 4.536 4.120 -0.005 0.000 0.301 98 V C -1.276 174.853 176.094 0.058 0.000 1.034 98 V CA -0.388 61.946 62.300 0.056 0.000 0.865 98 V CB 2.134 33.979 31.823 0.037 0.000 0.995 98 V HN 0.720 nan 8.190 nan 0.000 0.424 99 D N 5.202 125.643 120.400 0.067 0.000 2.787 99 D HA 0.566 5.203 4.640 -0.005 0.000 0.246 99 D C -1.743 174.573 176.300 0.026 0.000 1.150 99 D CA -1.480 52.552 54.000 0.053 0.000 0.864 99 D CB 3.143 43.992 40.800 0.081 0.000 1.481 99 D HN 0.285 nan 8.370 nan 0.000 0.509 100 P HA 0.030 nan 4.420 nan 0.000 0.236 100 P C 0.920 178.160 177.300 -0.099 0.000 1.177 100 P CA 0.446 63.520 63.100 -0.043 0.000 0.773 100 P CB 0.679 32.350 31.700 -0.048 0.000 0.878 101 L N -0.497 120.671 121.223 -0.091 0.000 2.388 101 L HA 0.216 4.553 4.340 -0.005 0.000 0.209 101 L C 1.690 178.500 176.870 -0.099 0.000 1.061 101 L CA -0.079 54.653 54.840 -0.180 0.000 0.834 101 L CB -0.269 41.707 42.059 -0.139 0.000 1.029 101 L HN -0.121 nan 8.230 nan 0.000 0.473 102 I N -1.379 119.213 120.570 0.037 0.000 2.945 102 I HA 0.384 4.551 4.170 -0.005 0.000 0.292 102 I C 0.342 176.528 176.117 0.116 0.000 1.093 102 I CA -0.175 61.206 61.300 0.136 0.000 1.336 102 I CB 1.161 39.241 38.000 0.133 0.000 1.435 102 I HN 0.057 nan 8.210 nan 0.000 0.593 103 S N 3.824 119.614 115.700 0.149 0.000 2.656 103 S HA 0.535 5.002 4.470 -0.005 0.000 0.273 103 S C -0.289 174.345 174.600 0.056 0.000 1.168 103 S CA -0.957 57.310 58.200 0.113 0.000 0.817 103 S CB 1.643 64.939 63.200 0.160 0.000 1.146 103 S HN 0.726 nan 8.310 nan 0.000 0.475 104 L N 0.964 122.211 121.223 0.040 0.000 2.857 104 L HA 0.484 4.821 4.340 -0.005 0.000 0.249 104 L C 0.468 177.340 176.870 0.004 0.000 1.172 104 L CA 0.032 54.870 54.840 -0.004 0.000 0.980 104 L CB 0.642 42.708 42.059 0.012 0.000 1.299 104 L HN 0.780 nan 8.230 nan 0.000 0.535 105 S N -0.504 115.215 115.700 0.031 0.000 2.548 105 S HA 0.656 5.123 4.470 -0.005 0.000 0.278 105 S C -0.254 174.374 174.600 0.047 0.000 1.150 105 S CA 0.259 58.475 58.200 0.027 0.000 0.907 105 S CB 1.505 64.721 63.200 0.028 0.000 1.108 105 S HN 0.511 nan 8.310 nan 0.000 0.459 106 G N 3.976 112.791 108.800 0.025 0.000 2.545 106 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.216 106 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.216 106 G C 0.399 175.296 174.900 -0.004 0.000 1.314 106 G CA 0.902 46.014 45.100 0.020 0.000 0.906 106 G HN 1.140 nan 8.290 nan 0.000 0.563 107 E N -0.743 119.418 120.200 -0.065 0.000 2.097 107 E HA -0.138 4.209 4.350 -0.005 0.000 0.196 107 E C 1.843 178.284 176.600 -0.265 0.000 1.000 107 E CA 2.732 58.996 56.400 -0.227 0.000 0.804 107 E CB -0.278 29.171 29.700 -0.419 0.000 0.740 107 E HN 0.604 nan 8.360 nan 0.000 0.454 108 Y N 0.244 120.623 120.300 0.132 0.000 2.493 108 Y HA 0.331 4.879 4.550 -0.004 0.000 0.275 108 Y C 0.639 176.675 175.900 0.226 0.000 1.183 108 Y CA 0.092 58.323 58.100 0.218 0.000 1.258 108 Y CB 0.059 38.583 38.460 0.106 0.000 1.108 108 Y HN -0.105 nan 8.280 nan 0.000 0.521 109 S N 1.488 117.289 115.700 0.169 0.000 2.549 109 S HA 0.101 4.568 4.470 -0.005 0.000 0.286 109 S C 1.137 175.654 174.600 -0.138 0.000 1.314 109 S CA -0.350 57.864 58.200 0.024 0.000 1.062 109 S CB 0.092 63.275 63.200 -0.029 0.000 0.865 109 S HN 0.505 nan 8.310 nan 0.000 0.498 110 I N 3.094 123.551 120.570 -0.188 0.000 3.928 110 I HA 0.392 4.559 4.170 -0.005 0.000 0.335 110 I C -0.191 175.723 176.117 -0.338 0.000 1.325 110 I CA -0.585 60.508 61.300 -0.344 0.000 1.107 110 I CB 0.041 37.862 38.000 -0.299 0.000 1.014 110 I HN 0.360 nan 8.210 nan 0.000 0.400 111 I N 3.444 123.862 120.570 -0.253 0.000 2.648 111 I HA 0.144 4.311 4.170 -0.005 0.000 0.284 111 I C 1.579 177.589 176.117 -0.180 0.000 1.153 111 I CA 1.272 62.452 61.300 -0.200 0.000 1.426 111 I CB 0.029 37.954 38.000 -0.125 0.000 1.381 111 I HN 0.594 nan 8.210 nan 0.000 0.571 112 G N 6.023 114.738 108.800 -0.142 0.000 2.179 112 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.260 112 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.260 112 G C 0.554 175.384 174.900 -0.117 0.000 0.977 112 G CA -0.084 44.952 45.100 -0.106 0.000 0.641 112 G HN 0.605 nan 8.290 nan 0.000 0.533 113 R N -0.502 119.890 120.500 -0.180 0.000 2.810 113 R HA 0.686 5.023 4.340 -0.005 0.000 0.245 113 R C -0.519 175.718 176.300 -0.105 0.000 1.168 113 R CA -0.386 55.607 56.100 -0.179 0.000 1.096 113 R CB 0.850 30.938 30.300 -0.354 0.000 1.259 113 R HN 0.116 nan 8.270 nan 0.000 0.518 114 T N 1.497 116.024 114.554 -0.045 0.000 2.794 114 T HA 0.306 4.653 4.350 -0.005 0.000 0.280 114 T C -0.441 174.265 174.700 0.010 0.000 0.987 114 T CA -0.558 61.536 62.100 -0.009 0.000 0.993 114 T CB 1.072 69.948 68.868 0.013 0.000 0.939 114 T HN 0.119 nan 8.240 nan 0.000 0.449 115 M N 3.906 123.503 119.600 -0.004 0.000 2.233 115 M HA 0.515 4.992 4.480 -0.005 0.000 0.355 115 M C -0.998 175.285 176.300 -0.029 0.000 1.191 115 M CA -1.050 54.238 55.300 -0.019 0.000 1.101 115 M CB 0.719 33.351 32.600 0.053 0.000 1.592 115 M HN 0.355 nan 8.290 nan 0.000 0.461 116 V N 4.554 124.441 119.914 -0.046 0.000 2.709 116 V HA 0.648 4.765 4.120 -0.005 0.000 0.308 116 V C -1.214 174.868 176.094 -0.019 0.000 1.062 116 V CA -0.977 61.261 62.300 -0.103 0.000 0.901 116 V CB 2.247 33.894 31.823 -0.293 0.000 1.003 116 V HN 0.598 nan 8.190 nan 0.000 0.425 117 V N 4.707 124.611 119.914 -0.018 0.000 2.448 117 V HA 0.571 4.688 4.120 -0.005 0.000 0.295 117 V C -0.302 175.765 176.094 -0.046 0.000 1.025 117 V CA -0.261 62.101 62.300 0.103 0.000 0.859 117 V CB 1.320 33.215 31.823 0.120 0.000 0.988 117 V HN 0.911 nan 8.190 nan 0.000 0.431 118 H N 3.537 122.708 119.070 0.169 0.000 2.499 118 H HA 0.273 4.826 4.556 -0.004 0.000 0.352 118 H C 0.700 176.183 175.328 0.259 0.000 1.237 118 H CA 0.212 56.372 56.048 0.186 0.000 1.343 118 H CB 1.801 31.682 29.762 0.199 0.000 1.578 118 H HN 0.830 nan 8.280 nan 0.000 0.577 119 E N 0.884 121.292 120.200 0.347 0.000 2.107 119 E HA -0.060 4.287 4.350 -0.005 0.000 0.191 119 E C -0.315 176.405 176.600 0.201 0.000 0.982 119 E CA 0.979 57.552 56.400 0.288 0.000 0.809 119 E CB 0.410 30.218 29.700 0.180 0.000 0.756 119 E HN 0.411 nan 8.360 nan 0.000 0.459 120 K N 0.131 120.610 120.400 0.132 0.000 2.346 120 K HA 0.412 4.730 4.320 -0.005 0.000 0.238 120 K C -2.695 173.893 176.600 -0.021 0.000 1.039 120 K CA -2.394 53.885 56.287 -0.014 0.000 0.861 120 K CB 1.652 34.161 32.500 0.015 0.000 1.278 120 K HN -0.181 nan 8.250 nan 0.000 0.460 121 P HA -0.061 nan 4.420 nan 0.000 0.269 121 P C -1.121 176.209 177.300 0.050 0.000 1.209 121 P CA 0.082 63.172 63.100 -0.017 0.000 0.776 121 P CB 0.406 32.088 31.700 -0.031 0.000 0.876 122 D N 1.869 122.333 120.400 0.108 0.000 2.295 122 D HA 0.020 4.657 4.640 -0.005 0.000 0.248 122 D C 0.281 176.667 176.300 0.143 0.000 1.154 122 D CA -0.306 53.804 54.000 0.183 0.000 0.857 122 D CB 0.490 41.498 40.800 0.346 0.000 1.117 122 D HN 0.296 nan 8.370 nan 0.000 0.468 123 D N 3.837 124.306 120.400 0.116 0.000 2.324 123 D HA -0.045 4.592 4.640 -0.005 0.000 0.235 123 D C 1.059 177.422 176.300 0.104 0.000 1.095 123 D CA -0.163 53.888 54.000 0.085 0.000 0.871 123 D CB -0.639 40.191 40.800 0.050 0.000 0.906 123 D HN 0.554 nan 8.370 nan 0.000 0.522 124 L N -1.207 120.116 121.223 0.167 0.000 3.843 124 L HA -0.241 4.096 4.340 -0.005 0.000 0.411 124 L C 1.340 178.254 176.870 0.073 0.000 1.205 124 L CA 0.211 55.110 54.840 0.098 0.000 0.945 124 L CB -2.258 39.823 42.059 0.037 0.000 1.929 124 L HN 0.437 nan 8.230 nan 0.000 0.934 125 G N -0.277 108.648 108.800 0.209 0.000 2.148 125 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.254 125 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.254 125 G C 0.701 175.633 174.900 0.053 0.000 0.981 125 G CA 0.641 45.829 45.100 0.146 0.000 0.670 125 G HN 0.567 nan 8.290 nan 0.000 0.528 126 R N 0.004 120.531 120.500 0.044 0.000 2.468 126 R HA 0.320 4.657 4.340 -0.005 0.000 0.280 126 R C 2.402 178.713 176.300 0.018 0.000 0.963 126 R CA 0.439 56.552 56.100 0.021 0.000 1.083 126 R CB 0.240 30.549 30.300 0.015 0.000 1.200 126 R HN 0.278 nan 8.270 nan 0.000 0.541 127 G N 0.178 108.991 108.800 0.022 0.000 2.471 127 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.219 127 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.219 127 G C 1.119 176.022 174.900 0.006 0.000 1.125 127 G CA 0.778 45.886 45.100 0.013 0.000 0.775 127 G HN 0.452 nan 8.290 nan 0.000 0.548 128 G N -0.261 108.542 108.800 0.005 0.000 2.175 128 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.244 128 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.244 128 G C 0.267 175.167 174.900 -0.000 0.000 0.982 128 G CA 0.530 45.632 45.100 0.002 0.000 0.641 128 G HN 1.023 nan 8.290 nan 0.000 0.527 129 N N -0.170 118.529 118.700 -0.002 0.000 2.525 129 N HA 0.506 5.243 4.740 -0.005 0.000 0.288 129 N C 0.782 176.288 175.510 -0.008 0.000 1.242 129 N CA -0.352 52.695 53.050 -0.005 0.000 0.905 129 N CB 0.882 39.365 38.487 -0.006 0.000 1.258 129 N HN 0.152 nan 8.380 nan 0.000 0.551 130 E N -0.399 119.796 120.200 -0.009 0.000 2.077 130 E HA -0.278 4.069 4.350 -0.005 0.000 0.193 130 E C 0.876 177.463 176.600 -0.021 0.000 0.989 130 E CA 1.201 57.595 56.400 -0.011 0.000 0.800 130 E CB 0.057 29.752 29.700 -0.009 0.000 0.746 130 E HN 0.664 nan 8.360 nan 0.000 0.452 131 E N 0.380 120.563 120.200 -0.028 0.000 2.118 131 E HA -0.184 4.163 4.350 -0.005 0.000 0.195 131 E C 1.923 178.478 176.600 -0.074 0.000 0.992 131 E CA 1.356 57.727 56.400 -0.049 0.000 0.804 131 E CB -0.434 29.241 29.700 -0.041 0.000 0.741 131 E HN 0.150 nan 8.360 nan 0.000 0.458 132 S N -1.039 114.634 115.700 -0.045 0.000 2.383 132 S HA -0.173 4.294 4.470 -0.005 0.000 0.229 132 S C 1.965 176.553 174.600 -0.019 0.000 1.030 132 S CA 2.018 60.196 58.200 -0.035 0.000 1.002 132 S CB -0.723 62.479 63.200 0.004 0.000 0.829 132 S HN 0.613 nan 8.310 nan 0.000 0.467 133 T N -1.610 112.940 114.554 -0.007 0.000 3.113 133 T HA 0.166 4.513 4.350 -0.005 0.000 0.263 133 T C 1.378 176.099 174.700 0.034 0.000 1.143 133 T CA 0.577 62.689 62.100 0.021 0.000 1.090 133 T CB -0.105 68.769 68.868 0.010 0.000 0.922 133 T HN 0.447 nan 8.240 nan 0.000 0.521 134 K N 0.540 120.912 120.400 -0.046 0.000 2.325 134 K HA 0.131 4.448 4.320 -0.005 0.000 0.203 134 K C 2.067 178.480 176.600 -0.312 0.000 1.128 134 K CA 1.087 57.336 56.287 -0.063 0.000 0.931 134 K CB 0.528 32.969 32.500 -0.098 0.000 1.125 134 K HN 0.460 nan 8.250 nan 0.000 0.487 135 T N -3.314 110.959 114.554 -0.468 0.000 3.058 135 T HA 0.222 4.569 4.350 -0.005 0.000 0.278 135 T C 1.148 175.421 174.700 -0.713 0.000 0.974 135 T CA 0.447 62.166 62.100 -0.634 0.000 0.893 135 T CB 1.001 69.666 68.868 -0.338 0.000 1.138 135 T HN 0.297 nan 8.240 nan 0.000 0.529 136 G N 2.468 110.887 108.800 -0.635 0.000 2.179 136 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.257 136 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.257 136 G C 0.349 175.195 174.900 -0.090 0.000 1.010 136 G CA 0.192 45.154 45.100 -0.230 0.000 0.736 136 G HN 0.803 nan 8.290 nan 0.000 0.513 137 N N -2.218 116.414 118.700 -0.114 0.000 2.693 137 N HA -0.239 4.498 4.740 -0.005 0.000 0.249 137 N C 1.553 177.042 175.510 -0.035 0.000 1.119 137 N CA 1.419 54.436 53.050 -0.055 0.000 0.717 137 N CB -1.043 37.430 38.487 -0.023 0.000 1.071 137 N HN 1.422 nan 8.380 nan 0.000 0.555 138 A N -0.089 122.686 122.820 -0.075 0.000 2.168 138 A HA 0.433 4.751 4.320 -0.005 0.000 0.215 138 A C 1.731 179.331 177.584 0.028 0.000 1.152 138 A CA 1.484 53.489 52.037 -0.053 0.000 0.716 138 A CB -0.422 18.472 19.000 -0.178 0.000 0.794 138 A HN 1.085 nan 8.150 nan 0.000 0.465 139 G N -0.560 108.261 108.800 0.036 0.000 2.593 139 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.237 139 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.237 139 G C 0.372 175.449 174.900 0.295 0.000 1.312 139 G CA 0.382 45.563 45.100 0.137 0.000 0.896 139 G HN 1.764 nan 8.290 nan 0.000 0.574 140 S N -0.301 115.534 115.700 0.224 0.000 2.589 140 S HA 0.518 4.985 4.470 -0.005 0.000 0.265 140 S C 0.487 175.213 174.600 0.209 0.000 1.342 140 S CA 0.531 58.851 58.200 0.200 0.000 1.005 140 S CB 0.817 64.083 63.200 0.110 0.000 0.909 140 S HN 0.832 nan 8.310 nan 0.000 0.555 141 R N 1.491 122.023 120.500 0.053 0.000 2.196 141 R HA 0.354 4.691 4.340 -0.005 0.000 0.340 141 R C 0.607 176.869 176.300 -0.064 0.000 1.043 141 R CA -0.344 55.675 56.100 -0.135 0.000 0.883 141 R CB 0.408 30.591 30.300 -0.195 0.000 1.078 141 R HN 0.629 nan 8.270 nan 0.000 0.462 142 L N 1.437 122.630 121.223 -0.050 0.000 2.179 142 L HA 0.136 4.474 4.340 -0.005 0.000 0.208 142 L C 0.786 177.631 176.870 -0.042 0.000 1.096 142 L CA 0.679 55.505 54.840 -0.023 0.000 0.779 142 L CB 0.010 42.064 42.059 -0.008 0.000 0.922 142 L HN 0.668 nan 8.230 nan 0.000 0.443 143 A N -1.110 121.673 122.820 -0.062 0.000 2.594 143 A HA 0.580 4.897 4.320 -0.005 0.000 0.296 143 A C -1.094 176.456 177.584 -0.057 0.000 1.061 143 A CA -0.635 51.373 52.037 -0.048 0.000 0.689 143 A CB 1.088 20.068 19.000 -0.034 0.000 1.280 143 A HN 0.223 nan 8.150 nan 0.000 0.406 144 c N -0.642 117.931 118.600 -0.046 0.000 3.318 144 c HA 1.073 5.640 4.570 -0.005 0.000 0.322 144 c C 0.124 174.203 174.090 -0.019 0.000 1.398 144 c CA -0.110 56.192 56.329 -0.046 0.000 1.339 144 c CB 1.240 43.696 42.510 -0.089 0.000 1.668 144 c HN 2.471 nan 8.230 nan 0.000 0.462 145 G N -0.127 108.668 108.800 -0.009 0.000 2.703 145 G HA2 0.596 4.554 3.960 -0.005 0.000 0.294 145 G HA3 0.596 4.554 3.960 -0.005 0.000 0.294 145 G C -1.691 173.209 174.900 0.001 0.000 1.451 145 G CA -0.476 44.625 45.100 0.001 0.000 0.869 145 G HN 1.202 nan 8.290 nan 0.000 0.516 146 V N 1.650 121.561 119.914 -0.004 0.000 2.530 146 V HA 0.282 4.399 4.120 -0.005 0.000 0.282 146 V C 0.620 176.701 176.094 -0.021 0.000 1.048 146 V CA -0.304 61.985 62.300 -0.017 0.000 0.997 146 V CB 1.221 33.034 31.823 -0.016 0.000 0.987 146 V HN 0.545 nan 8.190 nan 0.000 0.477 147 I N 4.518 125.050 120.570 -0.062 0.000 2.452 147 I HA 0.410 4.578 4.170 -0.005 0.000 0.287 147 I C 0.976 177.044 176.117 -0.081 0.000 1.079 147 I CA 0.602 61.846 61.300 -0.092 0.000 1.387 147 I CB 0.607 38.442 38.000 -0.274 0.000 1.404 147 I HN 0.738 nan 8.210 nan 0.000 0.522 148 G N 6.455 115.238 108.800 -0.029 0.000 2.511 148 G HA2 0.672 4.629 3.960 -0.005 0.000 0.318 148 G HA3 0.672 4.629 3.960 -0.005 0.000 0.318 148 G C -0.473 174.426 174.900 -0.000 0.000 1.210 148 G CA -0.845 44.243 45.100 -0.019 0.000 0.969 148 G HN 0.468 nan 8.290 nan 0.000 0.484 149 I N 1.119 121.688 120.570 -0.001 0.000 2.618 149 I HA 0.335 4.502 4.170 -0.005 0.000 0.284 149 I C 0.902 177.042 176.117 0.038 0.000 1.146 149 I CA 0.136 61.445 61.300 0.015 0.000 1.425 149 I CB 1.072 39.076 38.000 0.006 0.000 1.383 149 I HN 0.496 nan 8.210 nan 0.000 0.562 150 A N 7.067 129.924 122.820 0.061 0.000 2.350 150 A HA 0.548 4.865 4.320 -0.005 0.000 0.318 150 A C -0.221 177.400 177.584 0.063 0.000 1.132 150 A CA -0.774 51.307 52.037 0.075 0.000 0.811 150 A CB 1.292 20.364 19.000 0.120 0.000 1.313 150 A HN 0.732 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 151 K CA 0.000 56.313 56.287 0.043 0.000 0.838 151 K CB 0.000 32.521 32.500 0.035 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543