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 1xnq_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.333 176.300 0.055 0.000 2.045 5 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 5 D CB 0.000 40.684 40.800 -0.194 0.000 0.688 6 F N 1.529 121.478 119.950 -0.002 0.000 2.580 6 F HA 0.041 4.568 4.527 0.000 0.000 0.398 6 F C 1.351 177.152 175.800 0.001 0.000 1.023 6 F CA 0.522 58.521 58.000 -0.001 0.000 1.188 6 F CB 0.329 39.327 39.000 -0.003 0.000 1.005 6 F HN 0.181 nan 8.300 nan 0.000 0.546 7 E N 4.655 124.975 120.200 0.201 0.000 2.191 7 E HA 0.254 4.604 4.350 0.000 0.000 0.274 7 E C -1.114 175.516 176.600 0.050 0.000 0.948 7 E CA -0.833 55.626 56.400 0.098 0.000 0.802 7 E CB 1.333 31.076 29.700 0.070 0.000 1.137 7 E HN 0.683 nan 8.360 nan 0.000 0.397 8 E N 3.266 123.486 120.200 0.033 0.000 2.187 8 E HA 0.458 4.808 4.350 0.000 0.000 0.268 8 E C -1.143 175.462 176.600 0.009 0.000 0.896 8 E CA -1.055 55.349 56.400 0.007 0.000 0.766 8 E CB 2.018 31.724 29.700 0.011 0.000 1.142 8 E HN 0.107 nan 8.360 nan 0.000 0.408 9 K N 2.850 123.251 120.400 0.001 0.000 2.316 9 K HA 0.356 4.676 4.320 0.000 0.000 0.251 9 K C -1.095 175.510 176.600 0.008 0.000 0.934 9 K CA -0.749 55.540 56.287 0.004 0.000 0.802 9 K CB 1.883 34.382 32.500 -0.001 0.000 1.171 9 K HN 0.720 nan 8.250 nan 0.000 0.426 10 M N 7.414 127.022 119.600 0.013 0.000 2.080 10 M HA 0.161 4.641 4.480 0.000 0.000 0.350 10 M C -0.027 176.283 176.300 0.017 0.000 1.143 10 M CA -0.644 54.670 55.300 0.023 0.000 1.064 10 M CB 0.433 33.049 32.600 0.027 0.000 1.429 10 M HN 0.721 nan 8.290 nan 0.000 0.418 11 I N 4.672 125.248 120.570 0.010 0.000 2.069 11 I HA -0.175 3.995 4.170 0.000 0.000 0.237 11 I C 0.787 176.906 176.117 0.002 0.000 1.053 11 I CA 1.388 62.683 61.300 -0.008 0.000 1.311 11 I CB -1.015 36.963 38.000 -0.038 0.000 1.030 11 I HN 0.657 nan 8.210 nan 0.000 0.398 12 L N -0.860 120.378 121.223 0.026 0.000 2.724 12 L HA 0.550 4.890 4.340 0.000 0.000 0.258 12 L C -1.112 175.815 176.870 0.094 0.000 0.967 12 L CA -1.408 53.457 54.840 0.042 0.000 0.891 12 L CB 1.273 43.342 42.059 0.016 0.000 1.456 12 L HN 0.154 nan 8.230 nan 0.000 0.416 13 I N 0.249 120.880 120.570 0.101 0.000 2.498 13 I HA 0.883 5.053 4.170 0.000 0.000 0.290 13 I C -0.314 175.896 176.117 0.155 0.000 1.032 13 I CA -0.447 60.944 61.300 0.151 0.000 1.073 13 I CB 2.090 40.172 38.000 0.137 0.000 1.251 13 I HN 0.913 nan 8.210 nan 0.000 0.426 14 R N 4.763 125.372 120.500 0.181 0.000 2.888 14 R HA 0.656 4.996 4.340 0.000 0.000 0.266 14 R C -0.054 176.280 176.300 0.058 0.000 1.020 14 R CA -1.035 55.134 56.100 0.115 0.000 0.963 14 R CB 1.823 32.178 30.300 0.091 0.000 1.197 14 R HN 0.735 nan 8.270 nan 0.000 0.481 15 R N 0.697 121.142 120.500 -0.090 0.000 2.051 15 R HA 0.014 4.354 4.340 0.000 0.000 0.218 15 R C -0.432 175.687 176.300 -0.303 0.000 1.188 15 R CA 2.023 57.860 56.100 -0.437 0.000 0.992 15 R CB -0.301 29.753 30.300 -0.410 0.000 0.883 15 R HN 1.051 nan 8.270 nan 0.000 0.444 16 T N -1.521 112.976 114.554 -0.096 0.000 0.541 16 T HA -0.087 4.263 4.350 0.000 0.000 0.774 16 T C -0.804 173.917 174.700 0.034 0.000 0.992 16 T CA 0.375 62.466 62.100 -0.016 0.000 4.077 16 T CB -1.043 67.816 68.868 -0.015 0.000 2.303 16 T HN 0.662 nan 8.240 nan 0.000 0.398 17 A N 3.467 126.300 122.820 0.022 0.000 2.556 17 A HA 0.949 5.269 4.320 0.000 0.000 0.294 17 A C -0.027 177.495 177.584 -0.103 0.000 1.091 17 A CA -0.431 51.561 52.037 -0.074 0.000 0.704 17 A CB 1.802 20.702 19.000 -0.166 0.000 1.300 17 A HN 1.561 nan 8.150 nan 0.000 0.406 18 R N 0.818 121.226 120.500 -0.155 0.000 2.892 18 R HA 0.842 5.182 4.340 0.000 0.000 0.265 18 R C -1.143 175.070 176.300 -0.145 0.000 1.025 18 R CA -0.778 55.256 56.100 -0.111 0.000 0.982 18 R CB 1.212 31.463 30.300 -0.081 0.000 1.185 18 R HN 0.538 nan 8.270 nan 0.000 0.484 19 M N 1.582 121.121 119.600 -0.101 0.000 2.472 19 M HA 0.433 4.913 4.480 0.000 0.000 0.331 19 M C -0.713 175.540 176.300 -0.079 0.000 1.170 19 M CA -0.634 54.607 55.300 -0.099 0.000 1.009 19 M CB 1.864 34.420 32.600 -0.072 0.000 1.672 19 M HN 0.670 nan 8.290 nan 0.000 0.453 20 Q N 0.228 119.981 119.800 -0.078 0.000 2.534 20 Q HA 0.663 5.003 4.340 0.000 0.000 0.290 20 Q C -0.970 175.000 176.000 -0.049 0.000 0.991 20 Q CA -0.703 55.066 55.803 -0.057 0.000 0.783 20 Q CB 2.016 30.719 28.738 -0.058 0.000 1.470 20 Q HN 0.862 nan 8.270 nan 0.000 0.406 21 A N -0.119 122.679 122.820 -0.035 0.000 2.492 21 A HA 0.422 4.742 4.320 0.000 0.000 0.236 21 A C 1.270 178.835 177.584 -0.031 0.000 1.078 21 A CA 1.475 53.495 52.037 -0.028 0.000 0.773 21 A CB -0.640 18.347 19.000 -0.021 0.000 1.023 21 A HN 1.237 nan 8.150 nan 0.000 0.504 22 G N -0.039 108.746 108.800 -0.025 0.000 2.480 22 G HA2 0.159 4.119 3.960 0.000 0.000 0.246 22 G HA3 0.159 4.119 3.960 0.000 0.000 0.246 22 G C 1.490 176.370 174.900 -0.033 0.000 1.073 22 G CA 1.269 46.355 45.100 -0.023 0.000 0.643 22 G HN 2.940 nan 8.290 nan 0.000 0.525 23 G N -1.283 107.485 108.800 -0.053 0.000 2.327 23 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 23 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 23 G C -0.623 174.193 174.900 -0.141 0.000 1.290 23 G CA 0.191 45.243 45.100 -0.080 0.000 0.857 23 G HN 1.222 nan 8.290 nan 0.000 0.520 24 R N -0.098 120.269 120.500 -0.222 0.000 2.357 24 R HA 0.779 5.119 4.340 0.000 0.000 0.296 24 R C -0.848 175.093 176.300 -0.599 0.000 1.052 24 R CA -0.693 55.165 56.100 -0.402 0.000 0.988 24 R CB 1.124 31.131 30.300 -0.488 0.000 1.025 24 R HN 0.288 nan 8.270 nan 0.000 0.469 25 R N 3.596 123.773 120.500 -0.538 0.000 2.388 25 R HA 0.276 4.616 4.340 0.000 0.000 0.314 25 R C -0.900 175.167 176.300 -0.389 0.000 0.959 25 R CA -0.737 55.118 56.100 -0.409 0.000 0.851 25 R CB 0.647 30.846 30.300 -0.168 0.000 1.168 25 R HN 0.539 nan 8.270 nan 0.000 0.472 26 F N 1.850 121.766 119.950 -0.056 0.000 2.406 26 F HA 0.453 4.981 4.527 0.000 0.000 0.327 26 F C 1.420 177.139 175.800 -0.136 0.000 1.153 26 F CA -0.280 57.636 58.000 -0.139 0.000 1.218 26 F CB 0.562 39.436 39.000 -0.210 0.000 1.215 26 F HN 0.066 nan 8.300 nan 0.000 0.570 27 R N 0.344 120.808 120.500 -0.060 0.000 3.121 27 R HA 0.675 5.015 4.340 0.000 0.000 0.242 27 R C -1.733 174.347 176.300 -0.367 0.000 1.402 27 R CA -1.420 54.656 56.100 -0.039 0.000 1.042 27 R CB 1.266 31.562 30.300 -0.005 0.000 1.410 27 R HN 0.596 nan 8.270 nan 0.000 0.494 28 F N -1.538 118.434 119.950 0.036 0.000 2.628 28 F HA 0.530 5.057 4.527 0.000 0.000 0.309 28 F C 0.180 175.963 175.800 -0.028 0.000 1.108 28 F CA -0.724 57.288 58.000 0.020 0.000 0.971 28 F CB 2.658 41.666 39.000 0.012 0.000 1.279 28 F HN 0.556 nan 8.300 nan 0.000 0.441 29 G N 0.935 109.838 108.800 0.172 0.000 2.566 29 G HA2 0.737 4.697 3.960 0.000 0.000 0.311 29 G HA3 0.737 4.697 3.960 0.000 0.000 0.311 29 G C -1.887 173.112 174.900 0.164 0.000 1.322 29 G CA -0.905 44.198 45.100 0.006 0.000 0.969 29 G HN 0.852 nan 8.290 nan 0.000 0.490 30 A N 2.649 125.513 122.820 0.073 0.000 2.330 30 A HA 0.718 5.038 4.320 0.000 0.000 0.313 30 A C -0.740 177.060 177.584 0.359 0.000 1.124 30 A CA -0.563 51.591 52.037 0.195 0.000 0.774 30 A CB 1.320 20.386 19.000 0.108 0.000 1.198 30 A HN 0.690 nan 8.150 nan 0.000 0.465 31 L N 3.895 125.325 121.223 0.344 0.000 2.272 31 L HA 0.645 4.985 4.340 0.000 0.000 0.289 31 L C -1.226 175.720 176.870 0.126 0.000 1.032 31 L CA -0.433 54.565 54.840 0.264 0.000 0.810 31 L CB 1.365 43.433 42.059 0.015 0.000 1.205 31 L HN 0.502 nan 8.230 nan 0.000 0.422 32 V N 4.826 124.809 119.914 0.115 0.000 2.760 32 V HA 0.418 4.538 4.120 0.000 0.000 0.309 32 V C -0.409 175.699 176.094 0.024 0.000 1.077 32 V CA -0.738 61.599 62.300 0.061 0.000 0.910 32 V CB 2.599 34.464 31.823 0.069 0.000 1.008 32 V HN 0.514 nan 8.190 nan 0.000 0.424 33 V N 2.727 122.638 119.914 -0.006 0.000 2.417 33 V HA 0.837 4.957 4.120 0.000 0.000 0.291 33 V C -0.467 175.591 176.094 -0.060 0.000 1.024 33 V CA -0.751 61.527 62.300 -0.036 0.000 0.861 33 V CB 1.551 33.353 31.823 -0.035 0.000 0.985 33 V HN 0.628 nan 8.190 nan 0.000 0.436 34 V N 4.515 124.355 119.914 -0.124 0.000 2.495 34 V HA 1.021 5.141 4.120 0.000 0.000 0.298 34 V C 0.337 176.280 176.094 -0.252 0.000 1.031 34 V CA 0.720 62.901 62.300 -0.198 0.000 0.871 34 V CB 1.354 32.979 31.823 -0.329 0.000 0.988 34 V HN 1.474 nan 8.190 nan 0.000 0.432 35 G N 3.697 112.424 108.800 -0.121 0.000 2.698 35 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 35 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 35 G C -0.596 174.418 174.900 0.189 0.000 1.437 35 G CA 0.091 45.185 45.100 -0.010 0.000 0.852 35 G HN 0.813 nan 8.290 nan 0.000 0.499 36 D N -1.186 119.378 120.400 0.275 0.000 2.339 36 D HA 0.073 4.713 4.640 0.000 0.000 0.217 36 D C 1.188 177.552 176.300 0.106 0.000 1.050 36 D CA -0.455 53.682 54.000 0.228 0.000 0.856 36 D CB 0.204 41.122 40.800 0.196 0.000 0.922 36 D HN 0.508 nan 8.370 nan 0.000 0.518 37 R N -1.102 119.447 120.500 0.081 0.000 3.953 37 R HA -0.239 4.101 4.340 0.000 0.000 0.340 37 R C -0.058 176.264 176.300 0.037 0.000 1.195 37 R CA 1.164 57.291 56.100 0.046 0.000 0.929 37 R CB -2.084 28.238 30.300 0.037 0.000 1.402 37 R HN 0.465 nan 8.270 nan 0.000 0.540 38 Q N -1.212 118.615 119.800 0.045 0.000 2.458 38 Q HA 0.287 4.627 4.340 0.000 0.000 0.332 38 Q C 0.526 176.546 176.000 0.032 0.000 0.825 38 Q CA 0.577 56.398 55.803 0.030 0.000 1.076 38 Q CB 0.960 29.711 28.738 0.022 0.000 1.394 38 Q HN 0.411 nan 8.270 nan 0.000 0.393 39 G N 1.228 110.048 108.800 0.033 0.000 2.278 39 G HA2 -0.211 3.749 3.960 0.000 0.000 0.210 39 G HA3 -0.211 3.749 3.960 0.000 0.000 0.210 39 G C -0.042 174.884 174.900 0.043 0.000 1.000 39 G CA -0.409 44.709 45.100 0.029 0.000 0.635 39 G HN 0.312 nan 8.290 nan 0.000 0.495 40 R N 0.224 120.770 120.500 0.078 0.000 2.437 40 R HA 0.653 4.993 4.340 0.000 0.000 0.310 40 R C -0.611 175.725 176.300 0.060 0.000 0.955 40 R CA -0.459 55.700 56.100 0.097 0.000 0.851 40 R CB 2.592 33.014 30.300 0.204 0.000 1.161 40 R HN 0.297 nan 8.270 nan 0.000 0.446 41 V N -0.153 119.759 119.914 -0.003 0.000 2.876 41 V HA 0.887 5.007 4.120 0.000 0.000 0.312 41 V C 0.047 176.084 176.094 -0.094 0.000 1.085 41 V CA -1.092 61.174 62.300 -0.057 0.000 0.945 41 V CB 2.198 34.000 31.823 -0.035 0.000 1.017 41 V HN 0.891 nan 8.190 nan 0.000 0.428 42 G N 1.836 110.550 108.800 -0.144 0.000 2.701 42 G HA2 0.656 4.616 3.960 0.000 0.000 0.300 42 G HA3 0.656 4.616 3.960 0.000 0.000 0.300 42 G C -1.760 173.089 174.900 -0.085 0.000 1.410 42 G CA -0.643 44.378 45.100 -0.132 0.000 1.014 42 G HN 0.730 nan 8.290 nan 0.000 0.509 43 L N 1.709 122.914 121.223 -0.029 0.000 2.307 43 L HA 0.811 5.151 4.340 0.000 0.000 0.284 43 L C 0.312 177.228 176.870 0.076 0.000 1.023 43 L CA -0.695 54.155 54.840 0.018 0.000 0.810 43 L CB 1.785 43.871 42.059 0.045 0.000 1.231 43 L HN 0.679 nan 8.230 nan 0.000 0.423 44 G N 3.219 112.084 108.800 0.108 0.000 2.687 44 G HA2 0.513 4.473 3.960 0.000 0.000 0.301 44 G HA3 0.513 4.473 3.960 0.000 0.000 0.301 44 G C -2.012 173.058 174.900 0.284 0.000 1.416 44 G CA -0.261 44.958 45.100 0.198 0.000 1.005 44 G HN 0.344 nan 8.290 nan 0.000 0.509 45 F N 2.714 122.719 119.950 0.091 0.000 2.500 45 F HA 0.714 5.241 4.527 0.000 0.000 0.349 45 F C 0.129 175.958 175.800 0.048 0.000 1.127 45 F CA -1.352 56.678 58.000 0.050 0.000 0.998 45 F CB 1.795 40.803 39.000 0.012 0.000 1.237 45 F HN 0.633 nan 8.300 nan 0.000 0.439 46 G N 4.690 113.395 108.800 -0.160 0.000 2.530 46 G HA2 0.583 4.543 3.960 0.000 0.000 0.316 46 G HA3 0.583 4.543 3.960 0.000 0.000 0.316 46 G C -1.552 173.204 174.900 -0.240 0.000 1.298 46 G CA -0.817 44.238 45.100 -0.074 0.000 0.948 46 G HN 0.411 nan 8.290 nan 0.000 0.486 47 K N 0.289 120.557 120.400 -0.220 0.000 2.164 47 K HA 0.855 5.175 4.320 0.000 0.000 0.258 47 K C -0.109 176.493 176.600 0.002 0.000 0.951 47 K CA -0.249 55.950 56.287 -0.146 0.000 0.844 47 K CB 2.304 34.691 32.500 -0.189 0.000 1.099 47 K HN 0.839 nan 8.250 nan 0.000 0.435 48 A N 2.191 125.051 122.820 0.067 0.000 2.608 48 A HA 0.484 4.804 4.320 0.000 0.000 0.292 48 A C -2.320 175.368 177.584 0.173 0.000 1.066 48 A CA -1.184 50.906 52.037 0.089 0.000 0.676 48 A CB 0.853 19.884 19.000 0.053 0.000 1.277 48 A HN 0.513 nan 8.150 nan 0.000 0.413 49 P HA -0.060 nan 4.420 nan 0.000 0.222 49 P C 0.161 177.600 177.300 0.232 0.000 1.142 49 P CA 1.573 64.794 63.100 0.203 0.000 0.788 49 P CB 0.355 32.124 31.700 0.116 0.000 0.767 50 E N -1.593 118.646 120.200 0.064 0.000 2.290 50 E HA 0.235 4.585 4.350 0.000 0.000 0.274 50 E C 0.872 177.277 176.600 -0.326 0.000 0.889 50 E CA -0.691 55.591 56.400 -0.198 0.000 0.760 50 E CB 1.317 30.936 29.700 -0.136 0.000 1.206 50 E HN -0.391 nan 8.360 nan 0.000 0.419 51 V N 5.801 125.276 119.914 -0.733 0.000 2.233 51 V HA -0.286 3.834 4.120 0.000 0.000 0.256 51 V C -1.131 174.846 176.094 -0.196 0.000 1.069 51 V CA 2.791 64.811 62.300 -0.467 0.000 1.054 51 V CB -1.368 30.165 31.823 -0.484 0.000 0.664 51 V HN 0.691 nan 8.190 nan 0.000 0.453 52 P HA -0.159 nan 4.420 nan 0.000 0.213 52 P C 1.821 179.082 177.300 -0.066 0.000 1.176 52 P CA 1.470 64.512 63.100 -0.096 0.000 0.919 52 P CB -0.202 31.444 31.700 -0.091 0.000 0.791 53 L N -0.828 120.354 121.223 -0.068 0.000 2.089 53 L HA -0.244 4.096 4.340 0.000 0.000 0.213 53 L C 2.463 179.320 176.870 -0.021 0.000 1.079 53 L CA 2.396 57.210 54.840 -0.043 0.000 0.758 53 L CB -1.999 40.039 42.059 -0.035 0.000 0.891 53 L HN -0.060 nan 8.230 nan 0.000 0.433 54 A N -0.404 122.406 122.820 -0.016 0.000 1.841 54 A HA -0.169 4.151 4.320 0.000 0.000 0.216 54 A C 2.380 179.982 177.584 0.030 0.000 1.199 54 A CA 2.214 54.263 52.037 0.020 0.000 0.621 54 A CB -1.157 17.868 19.000 0.041 0.000 0.835 54 A HN 0.174 nan 8.150 nan 0.000 0.445 55 V N -0.277 119.647 119.914 0.016 0.000 2.252 55 V HA -0.365 3.755 4.120 0.000 0.000 0.249 55 V C 2.733 178.848 176.094 0.035 0.000 1.056 55 V CA 2.529 64.847 62.300 0.031 0.000 1.022 55 V CB -1.133 30.696 31.823 0.010 0.000 0.641 55 V HN 0.589 nan 8.190 nan 0.000 0.445 56 Q N 0.084 119.889 119.800 0.009 0.000 2.029 56 Q HA -0.250 4.090 4.340 0.000 0.000 0.209 56 Q C 2.320 178.326 176.000 0.010 0.000 0.999 56 Q CA 2.196 58.001 55.803 0.003 0.000 0.857 56 Q CB -0.515 28.208 28.738 -0.026 0.000 0.926 56 Q HN 0.588 nan 8.270 nan 0.000 0.415 57 K N -0.762 119.634 120.400 -0.006 0.000 2.063 57 K HA -0.190 4.130 4.320 0.000 0.000 0.208 57 K C 1.899 178.559 176.600 0.100 0.000 1.048 57 K CA 1.191 57.455 56.287 -0.039 0.000 0.928 57 K CB -0.256 32.275 32.500 0.051 0.000 0.713 57 K HN 0.250 nan 8.250 nan 0.000 0.442 58 A N 0.830 123.766 122.820 0.193 0.000 1.849 58 A HA -0.168 4.152 4.320 0.000 0.000 0.217 58 A C 2.353 180.056 177.584 0.198 0.000 1.202 58 A CA 2.293 54.486 52.037 0.261 0.000 0.629 58 A CB -1.628 17.472 19.000 0.168 0.000 0.834 58 A HN 0.531 nan 8.150 nan 0.000 0.447 59 G N -1.492 107.373 108.800 0.108 0.000 2.553 59 G HA2 -0.386 3.574 3.960 0.000 0.000 0.218 59 G HA3 -0.386 3.574 3.960 0.000 0.000 0.218 59 G C 1.537 176.462 174.900 0.042 0.000 1.195 59 G CA 1.650 46.784 45.100 0.058 0.000 0.779 59 G HN 0.668 nan 8.290 nan 0.000 0.577 60 Y N 0.778 121.029 120.300 -0.081 0.000 2.030 60 Y HA -0.322 4.228 4.550 0.000 0.000 0.272 60 Y C 2.713 178.549 175.900 -0.106 0.000 1.185 60 Y CA 2.264 60.276 58.100 -0.146 0.000 1.120 60 Y CB -0.621 37.660 38.460 -0.299 0.000 0.955 60 Y HN 0.287 nan 8.280 nan 0.000 0.495 61 Y N -0.163 120.167 120.300 0.050 0.000 2.274 61 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 61 Y C 2.646 178.487 175.900 -0.097 0.000 1.145 61 Y CA 1.010 59.090 58.100 -0.033 0.000 1.203 61 Y CB -1.276 37.246 38.460 0.104 0.000 0.984 61 Y HN 0.297 nan 8.280 nan 0.000 0.533 62 A N 0.661 123.525 122.820 0.073 0.000 1.858 62 A HA -0.203 4.117 4.320 0.000 0.000 0.216 62 A C 2.277 179.778 177.584 -0.138 0.000 1.190 62 A CA 1.668 53.693 52.037 -0.020 0.000 0.617 62 A CB -0.592 18.386 19.000 -0.036 0.000 0.827 62 A HN 0.399 nan 8.150 nan 0.000 0.443 63 R N -0.761 119.615 120.500 -0.207 0.000 2.241 63 R HA -0.048 4.292 4.340 0.000 0.000 0.224 63 R C 1.493 177.687 176.300 -0.177 0.000 1.101 63 R CA 0.864 56.815 56.100 -0.249 0.000 0.995 63 R CB -0.200 29.997 30.300 -0.171 0.000 0.870 63 R HN 0.372 nan 8.270 nan 0.000 0.463 64 R N 0.492 120.871 120.500 -0.201 0.000 2.300 64 R HA 0.043 4.383 4.340 0.000 0.000 0.199 64 R C 0.226 176.487 176.300 -0.066 0.000 0.920 64 R CA 0.242 56.251 56.100 -0.152 0.000 1.046 64 R CB -0.270 29.902 30.300 -0.214 0.000 0.984 64 R HN 0.098 nan 8.270 nan 0.000 0.493 65 N N 0.806 119.469 118.700 -0.062 0.000 2.841 65 N HA 0.124 4.864 4.740 0.000 0.000 0.257 65 N C -0.894 174.585 175.510 -0.052 0.000 1.396 65 N CA -0.103 52.926 53.050 -0.034 0.000 0.823 65 N CB 0.422 38.907 38.487 -0.004 0.000 1.162 65 N HN -0.230 nan 8.380 nan 0.000 0.503 66 M N 1.604 121.178 119.600 -0.043 0.000 2.363 66 M HA 0.467 4.947 4.480 0.000 0.000 0.343 66 M C -0.541 175.750 176.300 -0.016 0.000 1.165 66 M CA -1.001 54.276 55.300 -0.039 0.000 1.046 66 M CB 1.474 34.072 32.600 -0.004 0.000 1.648 66 M HN -0.003 nan 8.290 nan 0.000 0.452 67 V N 1.838 121.742 119.914 -0.017 0.000 2.680 67 V HA 0.366 4.486 4.120 0.000 0.000 0.309 67 V C -0.467 175.630 176.094 0.004 0.000 1.052 67 V CA -0.698 61.597 62.300 -0.007 0.000 0.908 67 V CB 2.260 34.074 31.823 -0.014 0.000 1.001 67 V HN 0.792 nan 8.190 nan 0.000 0.431 68 E N 2.846 123.050 120.200 0.008 0.000 2.063 68 E HA 0.391 4.741 4.350 0.000 0.000 0.265 68 E C -0.866 175.734 176.600 0.001 0.000 0.919 68 E CA -0.310 56.097 56.400 0.012 0.000 0.756 68 E CB 1.267 30.976 29.700 0.015 0.000 1.120 68 E HN 0.428 nan 8.360 nan 0.000 0.414 69 V N 7.505 127.419 119.914 -0.000 0.000 2.421 69 V HA 0.155 4.275 4.120 0.000 0.000 0.271 69 V C -1.855 174.228 176.094 -0.018 0.000 1.031 69 V CA -1.197 61.095 62.300 -0.012 0.000 1.032 69 V CB 0.763 32.580 31.823 -0.010 0.000 1.009 69 V HN 0.686 nan 8.190 nan 0.000 0.477 70 P HA 0.183 nan 4.420 nan 0.000 0.231 70 P C 0.339 177.614 177.300 -0.042 0.000 1.756 70 P CA -0.050 63.028 63.100 -0.038 0.000 0.990 70 P CB -0.068 31.598 31.700 -0.056 0.000 1.973 71 L N 0.497 121.704 121.223 -0.027 0.000 2.453 71 L HA -0.043 4.297 4.340 0.000 0.000 0.283 71 L C 0.959 177.815 176.870 -0.024 0.000 1.284 71 L CA 0.875 55.701 54.840 -0.024 0.000 0.822 71 L CB 0.038 42.089 42.059 -0.012 0.000 1.081 71 L HN 0.281 nan 8.230 nan 0.000 0.562 72 Q N 1.520 121.308 119.800 -0.019 0.000 3.091 72 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 72 Q C -0.676 175.319 176.000 -0.009 0.000 0.768 72 Q CA -0.214 55.580 55.803 -0.015 0.000 0.955 72 Q CB 0.747 29.473 28.738 -0.019 0.000 1.533 72 Q HN 0.746 nan 8.270 nan 0.000 0.472 73 N N 1.086 119.782 118.700 -0.006 0.000 2.758 73 N HA -0.259 4.481 4.740 0.000 0.000 0.248 73 N C 0.558 176.066 175.510 -0.003 0.000 1.076 73 N CA 0.735 53.783 53.050 -0.003 0.000 0.696 73 N CB -0.615 37.871 38.487 -0.002 0.000 0.979 73 N HN 1.064 nan 8.380 nan 0.000 0.550 74 G N -1.627 107.171 108.800 -0.004 0.000 2.162 74 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 74 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 74 G C 0.175 175.071 174.900 -0.006 0.000 0.976 74 G CA 1.224 46.321 45.100 -0.004 0.000 0.655 74 G HN 0.697 nan 8.290 nan 0.000 0.533 75 T N -0.961 113.588 114.554 -0.009 0.000 2.645 75 T HA 0.735 5.085 4.350 0.000 0.000 0.273 75 T C -0.285 174.401 174.700 -0.024 0.000 0.960 75 T CA -0.474 61.619 62.100 -0.011 0.000 1.051 75 T CB 1.193 70.058 68.868 -0.006 0.000 1.366 75 T HN 0.343 nan 8.240 nan 0.000 0.536 76 I N 2.725 123.278 120.570 -0.029 0.000 2.460 76 I HA 0.345 4.515 4.170 0.000 0.000 0.298 76 I C -1.183 174.886 176.117 -0.081 0.000 0.989 76 I CA -2.572 58.691 61.300 -0.062 0.000 1.173 76 I CB 2.557 40.522 38.000 -0.060 0.000 1.338 76 I HN 0.554 nan 8.210 nan 0.000 0.456 77 P HA -0.176 nan 4.420 nan 0.000 0.219 77 P C -0.431 176.818 177.300 -0.085 0.000 1.144 77 P CA 1.811 64.817 63.100 -0.157 0.000 0.806 77 P CB -0.090 31.459 31.700 -0.251 0.000 0.771 78 H N -4.095 114.978 119.070 0.005 0.000 2.886 78 H HA 0.517 5.073 4.556 0.000 0.000 0.259 78 H C -1.241 174.090 175.328 0.005 0.000 1.492 78 H CA -1.158 54.893 56.048 0.005 0.000 1.163 78 H CB -0.566 29.199 29.762 0.005 0.000 1.872 78 H HN -0.296 nan 8.280 nan 0.000 0.631 79 E N 0.425 120.814 120.200 0.314 0.000 2.231 79 E HA 0.582 4.932 4.350 0.000 0.000 0.277 79 E C -0.602 176.103 176.600 0.175 0.000 0.999 79 E CA -0.625 55.881 56.400 0.177 0.000 0.827 79 E CB 1.416 31.157 29.700 0.068 0.000 1.101 79 E HN 0.604 nan 8.360 nan 0.000 0.393 80 I N -1.736 118.912 120.570 0.130 0.000 2.827 80 I HA 0.475 4.645 4.170 0.000 0.000 0.298 80 I C -0.815 175.336 176.117 0.057 0.000 1.235 80 I CA -0.983 60.372 61.300 0.092 0.000 1.021 80 I CB 2.032 40.113 38.000 0.136 0.000 1.259 80 I HN 0.325 nan 8.210 nan 0.000 0.427 81 E N 2.857 123.081 120.200 0.040 0.000 2.218 81 E HA 0.708 5.058 4.350 0.000 0.000 0.263 81 E C -1.567 175.058 176.600 0.042 0.000 0.879 81 E CA -0.798 55.623 56.400 0.035 0.000 0.762 81 E CB 2.937 32.651 29.700 0.023 0.000 1.166 81 E HN 0.445 nan 8.360 nan 0.000 0.415 82 V N 3.332 123.278 119.914 0.052 0.000 2.540 82 V HA 0.237 4.357 4.120 0.000 0.000 0.302 82 V C -0.576 175.569 176.094 0.086 0.000 1.035 82 V CA -0.647 61.695 62.300 0.069 0.000 0.873 82 V CB 1.966 33.836 31.823 0.079 0.000 0.992 82 V HN 0.625 nan 8.190 nan 0.000 0.428 83 E N 4.273 124.525 120.200 0.086 0.000 2.133 83 E HA 0.374 4.724 4.350 0.000 0.000 0.274 83 E C -1.454 175.229 176.600 0.138 0.000 0.930 83 E CA -0.401 56.053 56.400 0.089 0.000 0.770 83 E CB 2.122 31.846 29.700 0.040 0.000 1.104 83 E HN 0.525 nan 8.360 nan 0.000 0.403 84 F N 3.445 123.407 119.950 0.020 0.000 2.430 84 F HA 0.453 4.980 4.527 0.000 0.000 0.362 84 F C 0.688 176.505 175.800 0.030 0.000 1.103 84 F CA 0.274 58.291 58.000 0.028 0.000 1.045 84 F CB 0.515 39.549 39.000 0.056 0.000 1.276 84 F HN 0.709 nan 8.300 nan 0.000 0.444 85 G N 3.963 112.540 108.800 -0.370 0.000 2.523 85 G HA2 -0.252 3.708 3.960 0.000 0.000 0.271 85 G HA3 -0.252 3.708 3.960 0.000 0.000 0.271 85 G C 0.681 175.535 174.900 -0.076 0.000 1.146 85 G CA 0.168 45.117 45.100 -0.252 0.000 0.961 85 G HN 1.462 nan 8.290 nan 0.000 0.549 86 A N -0.258 122.551 122.820 -0.017 0.000 2.308 86 A HA 0.672 4.992 4.320 0.000 0.000 0.217 86 A C 1.202 178.804 177.584 0.031 0.000 1.216 86 A CA 1.634 53.672 52.037 0.002 0.000 0.864 86 A CB -0.013 18.988 19.000 0.001 0.000 0.902 86 A HN 1.396 nan 8.150 nan 0.000 0.499 87 S N 0.361 116.104 115.700 0.072 0.000 2.508 87 S HA 0.505 4.975 4.470 0.000 0.000 0.284 87 S C -0.255 174.402 174.600 0.095 0.000 1.192 87 S CA -0.547 57.706 58.200 0.087 0.000 1.070 87 S CB 1.392 64.664 63.200 0.120 0.000 1.004 87 S HN 0.440 nan 8.310 nan 0.000 0.493 88 K N 2.812 123.250 120.400 0.064 0.000 2.507 88 K HA 0.472 4.792 4.320 0.000 0.000 0.252 88 K C -1.488 175.140 176.600 0.046 0.000 0.943 88 K CA -0.590 55.732 56.287 0.058 0.000 0.808 88 K CB 0.862 33.385 32.500 0.038 0.000 1.142 88 K HN 0.418 nan 8.250 nan 0.000 0.426 89 I N 4.350 124.950 120.570 0.049 0.000 2.607 89 I HA 0.439 4.609 4.170 0.000 0.000 0.305 89 I C -1.059 175.078 176.117 0.032 0.000 0.995 89 I CA -1.103 60.218 61.300 0.034 0.000 1.148 89 I CB 2.037 40.055 38.000 0.030 0.000 1.323 89 I HN 0.416 nan 8.210 nan 0.000 0.461 90 V N 7.433 127.362 119.914 0.025 0.000 2.524 90 V HA 0.440 4.560 4.120 0.000 0.000 0.297 90 V C -0.427 175.682 176.094 0.025 0.000 1.035 90 V CA -0.604 61.711 62.300 0.026 0.000 0.867 90 V CB 1.925 33.761 31.823 0.021 0.000 1.004 90 V HN 0.430 nan 8.190 nan 0.000 0.426 91 L N 4.595 125.837 121.223 0.033 0.000 2.341 91 L HA 0.687 5.027 4.340 0.000 0.000 0.278 91 L C -0.309 176.586 176.870 0.041 0.000 1.005 91 L CA -0.521 54.337 54.840 0.031 0.000 0.818 91 L CB 1.935 44.012 42.059 0.030 0.000 1.259 91 L HN 0.520 nan 8.230 nan 0.000 0.418 92 K N 4.963 125.382 120.400 0.032 0.000 2.426 92 K HA 0.510 4.830 4.320 0.000 0.000 0.254 92 K C -2.642 173.974 176.600 0.028 0.000 0.936 92 K CA -1.782 54.526 56.287 0.035 0.000 0.801 92 K CB 2.538 35.053 32.500 0.026 0.000 1.139 92 K HN 0.197 nan 8.250 nan 0.000 0.424 93 P HA 0.110 nan 4.420 nan 0.000 0.271 93 P C -1.242 176.068 177.300 0.016 0.000 1.218 93 P CA -0.160 62.952 63.100 0.021 0.000 0.780 93 P CB 1.494 33.209 31.700 0.026 0.000 0.901 94 A N 2.033 124.859 122.820 0.010 0.000 2.486 94 A HA 0.796 5.116 4.320 0.000 0.000 0.289 94 A C -0.628 176.960 177.584 0.006 0.000 1.176 94 A CA -0.637 51.405 52.037 0.009 0.000 0.757 94 A CB 1.227 20.231 19.000 0.007 0.000 1.337 94 A HN 0.579 nan 8.150 nan 0.000 0.423 95 A N 0.019 122.842 122.820 0.006 0.000 2.256 95 A HA 0.803 5.123 4.320 0.000 0.000 0.318 95 A C -2.683 174.903 177.584 0.003 0.000 1.103 95 A CA -1.814 50.226 52.037 0.005 0.000 0.860 95 A CB -0.257 18.746 19.000 0.005 0.000 1.182 95 A HN 0.502 nan 8.150 nan 0.000 0.501 96 P HA 0.269 nan 4.420 nan 0.000 0.266 96 P C 0.995 178.296 177.300 0.002 0.000 1.195 96 P CA 2.068 65.169 63.100 0.002 0.000 0.768 96 P CB 0.663 32.364 31.700 0.002 0.000 0.838 97 G N 1.545 110.346 108.800 0.002 0.000 2.317 97 G HA2 -0.313 3.647 3.960 0.000 0.000 0.227 97 G HA3 -0.313 3.647 3.960 0.000 0.000 0.227 97 G C 1.346 176.247 174.900 0.002 0.000 1.042 97 G CA 0.596 45.697 45.100 0.002 0.000 0.623 97 G HN 0.459 nan 8.290 nan 0.000 0.509 98 T N 0.839 115.395 114.554 0.003 0.000 2.607 98 T HA 0.294 4.644 4.350 0.000 0.000 0.267 98 T C 2.021 176.722 174.700 0.002 0.000 1.049 98 T CA 3.006 65.108 62.100 0.003 0.000 1.162 98 T CB -0.761 68.109 68.868 0.004 0.000 0.863 98 T HN 2.432 nan 8.240 nan 0.000 0.424 99 G N -0.534 108.267 108.800 0.002 0.000 2.483 99 G HA2 -0.057 3.903 3.960 0.000 0.000 0.521 99 G HA3 -0.057 3.903 3.960 0.000 0.000 0.521 99 G C -0.821 174.080 174.900 0.001 0.000 1.278 99 G CA -0.581 44.520 45.100 0.002 0.000 0.965 99 G HN 0.591 nan 8.290 nan 0.000 0.504 100 V N 0.943 120.857 119.914 0.001 0.000 2.247 100 V HA 0.405 4.525 4.120 0.000 0.000 0.262 100 V C 0.792 176.886 176.094 -0.000 0.000 1.096 100 V CA -0.319 61.981 62.300 -0.000 0.000 0.895 100 V CB 0.504 32.327 31.823 -0.001 0.000 1.141 100 V HN 0.556 nan 8.190 nan 0.000 0.478 101 I N 4.391 124.961 120.570 0.001 0.000 2.311 101 I HA 0.615 4.785 4.170 0.000 0.000 0.297 101 I C 0.621 176.739 176.117 0.000 0.000 1.131 101 I CA 0.493 61.793 61.300 0.001 0.000 1.289 101 I CB 0.203 38.204 38.000 0.002 0.000 1.446 101 I HN 0.694 nan 8.210 nan 0.000 0.524 102 A N 4.576 127.395 122.820 -0.001 0.000 2.540 102 A HA 0.758 5.078 4.320 0.000 0.000 0.291 102 A C -0.308 177.273 177.584 -0.005 0.000 1.083 102 A CA -0.426 51.610 52.037 -0.003 0.000 0.650 102 A CB 0.433 19.431 19.000 -0.004 0.000 1.292 102 A HN 0.589 nan 8.150 nan 0.000 0.435 103 G N -1.054 107.742 108.800 -0.007 0.000 2.599 103 G HA2 0.583 4.543 3.960 0.000 0.000 0.264 103 G HA3 0.583 4.543 3.960 0.000 0.000 0.264 103 G C 1.135 176.027 174.900 -0.014 0.000 1.200 103 G CA 0.426 45.520 45.100 -0.010 0.000 0.896 103 G HN 1.897 nan 8.290 nan 0.000 0.536 104 A N 0.015 122.826 122.820 -0.015 0.000 1.978 104 A HA -0.043 4.277 4.320 0.000 0.000 0.220 104 A C 2.449 180.018 177.584 -0.024 0.000 1.170 104 A CA 2.036 54.063 52.037 -0.016 0.000 0.636 104 A CB -0.450 18.541 19.000 -0.015 0.000 0.810 104 A HN 0.514 nan 8.150 nan 0.000 0.448 105 V N 0.145 120.039 119.914 -0.033 0.000 2.302 105 V HA -0.104 4.016 4.120 0.000 0.000 0.243 105 V C -0.260 175.809 176.094 -0.041 0.000 1.036 105 V CA 2.149 64.421 62.300 -0.047 0.000 1.020 105 V CB -1.419 30.364 31.823 -0.067 0.000 0.657 105 V HN 0.378 nan 8.190 nan 0.000 0.453 106 P HA -0.124 nan 4.420 nan 0.000 0.220 106 P C 1.572 178.860 177.300 -0.020 0.000 1.148 106 P CA 1.232 64.317 63.100 -0.026 0.000 0.803 106 P CB -0.000 31.690 31.700 -0.017 0.000 0.782 107 R N 0.438 120.928 120.500 -0.017 0.000 2.107 107 R HA -0.103 4.237 4.340 0.000 0.000 0.223 107 R C 2.171 178.463 176.300 -0.013 0.000 1.138 107 R CA 1.871 57.964 56.100 -0.012 0.000 0.900 107 R CB -1.269 29.025 30.300 -0.010 0.000 0.814 107 R HN -0.004 nan 8.270 nan 0.000 0.437 108 A N 1.381 124.192 122.820 -0.015 0.000 1.923 108 A HA -0.254 4.066 4.320 0.000 0.000 0.222 108 A C 2.263 179.837 177.584 -0.017 0.000 1.258 108 A CA 2.338 54.366 52.037 -0.014 0.000 0.670 108 A CB -1.076 17.914 19.000 -0.017 0.000 0.834 108 A HN 0.560 nan 8.150 nan 0.000 0.470 109 I N -1.020 119.535 120.570 -0.025 0.000 2.916 109 I HA -0.160 4.010 4.170 0.000 0.000 0.267 109 I C 1.889 177.994 176.117 -0.020 0.000 1.263 109 I CA 0.764 62.047 61.300 -0.028 0.000 1.471 109 I CB -0.219 37.759 38.000 -0.037 0.000 1.089 109 I HN 0.315 nan 8.210 nan 0.000 0.468 110 L N -0.545 120.669 121.223 -0.015 0.000 2.537 110 L HA 0.063 4.403 4.340 0.000 0.000 0.224 110 L C 2.218 179.084 176.870 -0.005 0.000 1.065 110 L CA 0.307 55.141 54.840 -0.010 0.000 0.860 110 L CB -0.008 42.046 42.059 -0.009 0.000 1.086 110 L HN 0.127 nan 8.230 nan 0.000 0.482 111 E N 0.690 120.888 120.200 -0.004 0.000 2.016 111 E HA -0.143 4.207 4.350 0.000 0.000 0.190 111 E C 2.143 178.747 176.600 0.006 0.000 0.985 111 E CA 1.017 57.417 56.400 0.001 0.000 0.802 111 E CB -0.012 29.689 29.700 0.001 0.000 0.762 111 E HN 0.346 nan 8.360 nan 0.000 0.448 112 L N 0.763 121.990 121.223 0.005 0.000 2.265 112 L HA -0.094 4.246 4.340 0.000 0.000 0.215 112 L C 2.446 179.325 176.870 0.015 0.000 1.117 112 L CA 0.601 55.449 54.840 0.014 0.000 0.782 112 L CB -0.652 41.409 42.059 0.004 0.000 0.914 112 L HN 0.139 nan 8.230 nan 0.000 0.441 113 A N 0.086 122.909 122.820 0.004 0.000 2.125 113 A HA 0.078 4.398 4.320 0.000 0.000 0.219 113 A C 1.953 179.544 177.584 0.011 0.000 1.156 113 A CA 1.264 53.303 52.037 0.003 0.000 0.671 113 A CB -0.477 18.520 19.000 -0.006 0.000 0.794 113 A HN 0.570 nan 8.150 nan 0.000 0.459 114 G N -2.471 106.337 108.800 0.013 0.000 2.176 114 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 114 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 114 G C 0.217 175.121 174.900 0.005 0.000 0.986 114 G CA 0.105 45.213 45.100 0.013 0.000 0.643 114 G HN 0.744 nan 8.290 nan 0.000 0.522 115 V N 0.226 120.141 119.914 0.001 0.000 2.732 115 V HA 0.675 4.795 4.120 0.000 0.000 0.297 115 V C 1.316 177.410 176.094 -0.000 0.000 1.060 115 V CA 1.231 63.530 62.300 -0.002 0.000 1.038 115 V CB 1.618 33.438 31.823 -0.005 0.000 1.003 115 V HN 0.302 nan 8.190 nan 0.000 0.481 116 T N 0.633 115.186 114.554 -0.001 0.000 3.028 116 T HA 0.167 4.517 4.350 0.000 0.000 0.262 116 T C -0.241 174.459 174.700 0.000 0.000 0.916 116 T CA 0.037 62.137 62.100 0.000 0.000 0.873 116 T CB 0.159 69.027 68.868 0.001 0.000 1.232 116 T HN 0.724 nan 8.240 nan 0.000 0.529 117 D N 1.336 121.735 120.400 -0.000 0.000 2.476 117 D HA 0.511 5.151 4.640 0.000 0.000 0.251 117 D C -1.192 175.109 176.300 0.001 0.000 1.291 117 D CA -0.114 53.886 54.000 0.001 0.000 0.939 117 D CB 2.033 42.834 40.800 0.001 0.000 1.221 117 D HN 0.334 nan 8.370 nan 0.000 0.567 118 I N 1.258 121.830 120.570 0.002 0.000 2.828 118 I HA 0.309 4.479 4.170 0.000 0.000 0.295 118 I C -1.790 174.330 176.117 0.005 0.000 1.459 118 I CA -0.655 60.647 61.300 0.004 0.000 1.015 118 I CB 2.317 40.318 38.000 0.002 0.000 1.345 118 I HN 0.128 nan 8.210 nan 0.000 0.449 119 L N 5.516 126.744 121.223 0.009 0.000 2.296 119 L HA 0.576 4.916 4.340 0.000 0.000 0.286 119 L C -0.400 176.476 176.870 0.010 0.000 1.023 119 L CA -0.263 54.582 54.840 0.009 0.000 0.812 119 L CB 1.818 43.884 42.059 0.011 0.000 1.223 119 L HN 0.550 nan 8.230 nan 0.000 0.421 120 T N 2.222 116.780 114.554 0.008 0.000 2.907 120 T HA 0.611 4.961 4.350 0.000 0.000 0.292 120 T C -1.161 173.543 174.700 0.007 0.000 1.043 120 T CA -0.652 61.453 62.100 0.008 0.000 1.003 120 T CB 2.013 70.883 68.868 0.004 0.000 1.084 120 T HN 0.319 nan 8.240 nan 0.000 0.483 121 K N 2.427 122.832 120.400 0.009 0.000 2.588 121 K HA 0.319 4.639 4.320 0.000 0.000 0.250 121 K C -1.299 175.307 176.600 0.009 0.000 0.972 121 K CA -0.381 55.911 56.287 0.008 0.000 0.821 121 K CB 1.254 33.760 32.500 0.009 0.000 1.249 121 K HN 0.564 nan 8.250 nan 0.000 0.442 122 E N 4.327 124.531 120.200 0.007 0.000 2.229 122 E HA 0.396 4.746 4.350 0.000 0.000 0.283 122 E C -0.433 176.173 176.600 0.010 0.000 1.030 122 E CA -0.547 55.858 56.400 0.008 0.000 0.836 122 E CB 1.115 30.817 29.700 0.003 0.000 1.068 122 E HN 0.386 nan 8.360 nan 0.000 0.401 123 L N 1.741 122.973 121.223 0.015 0.000 2.371 123 L HA 0.609 4.949 4.340 0.000 0.000 0.262 123 L C 0.645 177.525 176.870 0.017 0.000 1.006 123 L CA -0.642 54.207 54.840 0.014 0.000 0.818 123 L CB 1.912 43.979 42.059 0.014 0.000 1.354 123 L HN 0.868 nan 8.230 nan 0.000 0.415 124 G N 1.212 110.020 108.800 0.013 0.000 2.553 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 124 G C -0.080 174.828 174.900 0.013 0.000 1.277 124 G CA -0.022 45.086 45.100 0.013 0.000 0.910 124 G HN 0.849 nan 8.290 nan 0.000 0.576 125 S N 0.178 115.888 115.700 0.016 0.000 2.555 125 S HA 0.234 4.704 4.470 0.000 0.000 0.293 125 S C 1.304 175.913 174.600 0.015 0.000 1.248 125 S CA 0.757 58.966 58.200 0.015 0.000 1.096 125 S CB 0.132 63.344 63.200 0.020 0.000 0.881 125 S HN 0.667 nan 8.310 nan 0.000 0.498 126 R N 3.635 124.138 120.500 0.006 0.000 2.541 126 R HA 0.106 4.446 4.340 0.000 0.000 0.245 126 R C 0.560 176.853 176.300 -0.011 0.000 1.154 126 R CA -0.207 55.892 56.100 -0.001 0.000 1.179 126 R CB -0.286 30.012 30.300 -0.004 0.000 1.189 126 R HN 0.647 nan 8.270 nan 0.000 0.526 127 N N 1.971 120.667 118.700 -0.008 0.000 2.468 127 N HA -0.017 4.723 4.740 0.000 0.000 0.265 127 N C -1.632 173.842 175.510 -0.060 0.000 1.199 127 N CA -1.268 51.766 53.050 -0.028 0.000 0.928 127 N CB 1.229 39.705 38.487 -0.019 0.000 1.059 127 N HN -0.030 nan 8.380 nan 0.000 0.467 128 P HA -0.202 nan 4.420 nan 0.000 0.208 128 P C 1.668 178.834 177.300 -0.222 0.000 1.180 128 P CA 1.136 64.160 63.100 -0.127 0.000 0.935 128 P CB 0.180 31.811 31.700 -0.114 0.000 0.785 129 I N 0.581 120.961 120.570 -0.316 0.000 2.121 129 I HA -0.305 3.865 4.170 0.000 0.000 0.243 129 I C 2.218 178.017 176.117 -0.530 0.000 1.047 129 I CA 1.891 62.850 61.300 -0.568 0.000 1.308 129 I CB -1.334 36.278 38.000 -0.647 0.000 1.015 129 I HN 0.011 nan 8.210 nan 0.000 0.410 130 N N -0.098 118.481 118.700 -0.201 0.000 2.381 130 N HA -0.073 4.667 4.740 0.000 0.000 0.182 130 N C 1.838 177.353 175.510 0.008 0.000 1.025 130 N CA 0.990 54.071 53.050 0.052 0.000 0.888 130 N CB -0.046 38.601 38.487 0.266 0.000 0.965 130 N HN 0.310 nan 8.380 nan 0.000 0.438 131 I N 1.291 121.820 120.570 -0.067 0.000 2.286 131 I HA -0.099 4.071 4.170 0.000 0.000 0.245 131 I C 2.386 178.438 176.117 -0.108 0.000 1.104 131 I CA 0.445 61.716 61.300 -0.048 0.000 1.397 131 I CB -1.295 36.676 38.000 -0.049 0.000 1.072 131 I HN -0.023 nan 8.210 nan 0.000 0.417 132 A N 0.495 123.200 122.820 -0.193 0.000 1.865 132 A HA -0.260 4.060 4.320 0.000 0.000 0.217 132 A C 2.339 179.812 177.584 -0.185 0.000 1.191 132 A CA 1.609 53.521 52.037 -0.208 0.000 0.623 132 A CB -1.304 17.510 19.000 -0.309 0.000 0.826 132 A HN 0.437 nan 8.150 nan 0.000 0.444 133 Y N -0.432 119.622 120.300 -0.410 0.000 2.165 133 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 133 Y C 3.021 178.549 175.900 -0.620 0.000 1.155 133 Y CA 0.479 58.154 58.100 -0.707 0.000 1.164 133 Y CB -0.244 37.329 38.460 -1.478 0.000 0.978 133 Y HN 0.418 nan 8.280 nan 0.000 0.513 134 A N -0.038 122.632 122.820 -0.250 0.000 1.883 134 A HA -0.216 4.104 4.320 0.000 0.000 0.217 134 A C 2.204 179.775 177.584 -0.022 0.000 1.186 134 A CA 2.273 54.295 52.037 -0.025 0.000 0.624 134 A CB -1.273 17.784 19.000 0.096 0.000 0.822 134 A HN 0.387 nan 8.150 nan 0.000 0.444 135 T N 0.340 114.870 114.554 -0.039 0.000 2.607 135 T HA -0.217 4.133 4.350 0.000 0.000 0.267 135 T C 2.017 176.702 174.700 -0.026 0.000 1.049 135 T CA 1.920 64.005 62.100 -0.025 0.000 1.162 135 T CB -0.334 68.512 68.868 -0.036 0.000 0.863 135 T HN 0.329 nan 8.240 nan 0.000 0.424 136 M N 1.052 120.626 119.600 -0.043 0.000 2.089 136 M HA -0.124 4.356 4.480 0.000 0.000 0.257 136 M C 2.307 178.590 176.300 -0.028 0.000 1.071 136 M CA 1.556 56.835 55.300 -0.036 0.000 1.096 136 M CB -1.210 31.367 32.600 -0.039 0.000 1.330 136 M HN 0.179 nan 8.290 nan 0.000 0.403 137 E N 0.055 120.235 120.200 -0.033 0.000 2.110 137 E HA -0.070 4.280 4.350 0.000 0.000 0.193 137 E C 2.086 178.701 176.600 0.025 0.000 0.988 137 E CA 1.382 57.786 56.400 0.006 0.000 0.804 137 E CB -0.242 29.487 29.700 0.049 0.000 0.745 137 E HN 0.477 nan 8.360 nan 0.000 0.458 138 A N 1.269 124.104 122.820 0.025 0.000 1.851 138 A HA -0.198 4.122 4.320 0.000 0.000 0.216 138 A C 2.438 180.039 177.584 0.028 0.000 1.195 138 A CA 1.578 53.636 52.037 0.036 0.000 0.622 138 A CB -0.945 18.074 19.000 0.031 0.000 0.831 138 A HN 0.234 nan 8.150 nan 0.000 0.444 139 L N -1.134 120.094 121.223 0.009 0.000 1.956 139 L HA -0.252 4.088 4.340 0.000 0.000 0.216 139 L C 2.764 179.635 176.870 0.000 0.000 1.073 139 L CA 2.082 56.920 54.840 -0.003 0.000 0.762 139 L CB -0.692 41.361 42.059 -0.011 0.000 0.889 139 L HN 0.507 nan 8.230 nan 0.000 0.433 140 R N 0.148 120.649 120.500 0.001 0.000 2.244 140 R HA -0.241 4.099 4.340 0.000 0.000 0.252 140 R C 2.030 178.340 176.300 0.017 0.000 1.177 140 R CA 1.699 57.802 56.100 0.005 0.000 1.004 140 R CB -0.082 30.219 30.300 0.002 0.000 0.873 140 R HN 0.564 nan 8.270 nan 0.000 0.469 141 Q N -0.094 119.725 119.800 0.032 0.000 2.402 141 Q HA 0.120 4.460 4.340 0.000 0.000 0.206 141 Q C 0.328 176.374 176.000 0.077 0.000 0.919 141 Q CA -0.129 55.707 55.803 0.054 0.000 0.923 141 Q CB 0.323 29.102 28.738 0.068 0.000 1.048 141 Q HN 0.331 nan 8.270 nan 0.000 0.515 142 L N 2.107 123.353 121.223 0.038 0.000 2.543 142 L HA -0.066 4.274 4.340 0.000 0.000 0.285 142 L C 0.656 177.514 176.870 -0.020 0.000 1.236 142 L CA 0.526 55.340 54.840 -0.043 0.000 0.871 142 L CB 0.010 41.980 42.059 -0.148 0.000 1.121 142 L HN 0.054 nan 8.230 nan 0.000 0.501 143 R N 1.074 121.570 120.500 -0.007 0.000 3.018 143 R HA 0.690 5.030 4.340 0.000 0.000 0.243 143 R C -0.751 175.540 176.300 -0.015 0.000 1.315 143 R CA -0.761 55.369 56.100 0.049 0.000 1.039 143 R CB 1.945 32.337 30.300 0.152 0.000 1.315 143 R HN 0.511 nan 8.270 nan 0.000 0.492 144 T N 0.068 114.636 114.554 0.023 0.000 2.900 144 T HA 0.170 4.520 4.350 0.000 0.000 0.303 144 T C 0.706 175.426 174.700 0.033 0.000 1.142 144 T CA -0.597 61.510 62.100 0.012 0.000 1.007 144 T CB 2.348 71.211 68.868 -0.007 0.000 1.156 144 T HN 0.401 nan 8.240 nan 0.000 0.490 145 K N 2.183 122.602 120.400 0.032 0.000 2.052 145 K HA -0.182 4.138 4.320 0.000 0.000 0.215 145 K C 2.146 178.759 176.600 0.022 0.000 1.053 145 K CA 2.534 58.839 56.287 0.030 0.000 0.934 145 K CB -0.750 31.764 32.500 0.022 0.000 0.717 145 K HN 0.629 nan 8.250 nan 0.000 0.450 146 A N 1.050 123.879 122.820 0.015 0.000 1.842 146 A HA -0.280 4.040 4.320 0.000 0.000 0.217 146 A C 1.897 179.490 177.584 0.015 0.000 1.206 146 A CA 2.535 54.580 52.037 0.012 0.000 0.630 146 A CB -1.382 17.622 19.000 0.008 0.000 0.839 146 A HN 0.556 nan 8.150 nan 0.000 0.447 147 D N -0.402 120.008 120.400 0.016 0.000 2.154 147 D HA -0.170 4.470 4.640 0.000 0.000 0.190 147 D C 1.888 178.202 176.300 0.023 0.000 1.003 147 D CA 1.774 55.785 54.000 0.019 0.000 0.849 147 D CB -0.710 40.103 40.800 0.022 0.000 0.942 147 D HN 0.231 nan 8.370 nan 0.000 0.446 148 V N 0.384 120.316 119.914 0.030 0.000 2.261 148 V HA -0.256 3.864 4.120 0.000 0.000 0.246 148 V C 2.412 178.518 176.094 0.021 0.000 1.047 148 V CA 2.076 64.394 62.300 0.030 0.000 1.015 148 V CB -0.640 31.206 31.823 0.038 0.000 0.642 148 V HN 0.221 nan 8.190 nan 0.000 0.446 149 E N 0.044 120.255 120.200 0.019 0.000 2.085 149 E HA -0.274 4.076 4.350 0.000 0.000 0.194 149 E C 2.510 179.117 176.600 0.012 0.000 0.994 149 E CA 1.212 57.620 56.400 0.014 0.000 0.801 149 E CB -0.112 29.596 29.700 0.013 0.000 0.743 149 E HN 0.270 nan 8.360 nan 0.000 0.453 150 R N 0.646 121.153 120.500 0.012 0.000 2.103 150 R HA -0.172 4.168 4.340 0.000 0.000 0.234 150 R C 2.532 178.838 176.300 0.010 0.000 1.132 150 R CA 1.592 57.698 56.100 0.010 0.000 0.925 150 R CB -1.097 29.209 30.300 0.011 0.000 0.842 150 R HN 0.323 nan 8.270 nan 0.000 0.430 151 L N 0.605 121.836 121.223 0.012 0.000 2.137 151 L HA -0.213 4.127 4.340 0.000 0.000 0.213 151 L C 2.320 179.195 176.870 0.010 0.000 1.085 151 L CA 1.760 56.607 54.840 0.012 0.000 0.760 151 L CB -0.141 41.926 42.059 0.015 0.000 0.893 151 L HN 0.226 nan 8.230 nan 0.000 0.434 152 R N -1.306 119.199 120.500 0.009 0.000 2.334 152 R HA 0.007 4.347 4.340 0.000 0.000 0.216 152 R C 1.760 178.064 176.300 0.006 0.000 0.905 152 R CA -0.120 55.985 56.100 0.008 0.000 1.064 152 R CB 0.063 30.367 30.300 0.008 0.000 1.046 152 R HN 0.277 nan 8.270 nan 0.000 0.508 153 K N 1.489 121.893 120.400 0.007 0.000 1.970 153 K HA -0.138 4.182 4.320 0.000 0.000 0.225 153 K C 0.837 177.440 176.600 0.005 0.000 1.045 153 K CA 1.831 58.122 56.287 0.006 0.000 1.002 153 K CB -0.436 32.068 32.500 0.006 0.000 0.743 153 K HN 0.226 nan 8.250 nan 0.000 0.445 154 G N 0.000 108.803 108.800 0.005 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.102 45.100 0.004 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925