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 3nap_1_B DATA FIRST_RESID 9 DATA SEQUENCE KQMNVNSSQD TTFEQRSQEK VQAGEINESI EFRNQITTFV HDNPIITEQL DATA SEQUENCE IGDSPQPSGD VRSVSDARTH SIIDFLERPQ FIGSFLWNTS DIENKEIFSL DATA SEQUENCE KLPDALMSPM IREKLSGFTS FSASTVFHIQ VNAHPFQCGR LVLAAVPVPD DATA SEQUENCE ILPLHRLNML SFDVSNVITL PHVQLDISKE TEVLLKIPYV SPFVQYDLVT DATA SEQUENCE KFTPWAAFLA HVYAPLNTPS AASLQVNVFA HFEDIKLGFP TSAIVAQ 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.567 176.600 -0.055 0.000 0.988 9 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 9 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 10 Q N 2.095 121.866 119.800 -0.049 0.000 2.291 10 Q HA 0.179 4.519 4.340 0.000 0.000 0.211 10 Q C 0.555 176.535 176.000 -0.033 0.000 0.925 10 Q CA 0.356 56.140 55.803 -0.031 0.000 0.949 10 Q CB 0.197 28.919 28.738 -0.026 0.000 1.015 10 Q HN 0.432 nan 8.270 nan 0.000 0.477 11 M N 0.521 120.091 119.600 -0.050 0.000 2.626 11 M HA 0.117 4.597 4.480 0.000 0.000 0.262 11 M C 0.170 176.471 176.300 0.002 0.000 1.256 11 M CA -0.068 55.206 55.300 -0.043 0.000 0.981 11 M CB -0.851 31.684 32.600 -0.109 0.000 1.492 11 M HN 0.418 nan 8.290 nan 0.000 0.474 12 N N 1.289 119.993 118.700 0.008 0.000 2.708 12 N HA -0.163 4.577 4.740 0.000 0.000 0.251 12 N C -0.956 174.586 175.510 0.053 0.000 1.017 12 N CA 0.088 53.155 53.050 0.027 0.000 0.742 12 N CB -0.347 38.158 38.487 0.031 0.000 0.943 12 N HN 0.206 nan 8.380 nan 0.000 0.539 13 V N 2.147 122.091 119.914 0.049 0.000 2.521 13 V HA 0.042 4.162 4.120 0.000 0.000 0.286 13 V C 1.733 177.879 176.094 0.085 0.000 1.034 13 V CA -0.034 62.326 62.300 0.099 0.000 1.045 13 V CB 1.068 32.931 31.823 0.067 0.000 0.974 13 V HN 0.396 nan 8.190 nan 0.000 0.480 14 N N 2.798 121.557 118.700 0.098 0.000 2.244 14 N HA -0.054 4.686 4.740 0.000 0.000 0.183 14 N C 0.371 175.919 175.510 0.064 0.000 1.016 14 N CA 1.124 54.213 53.050 0.065 0.000 0.866 14 N CB 0.238 38.756 38.487 0.051 0.000 0.980 14 N HN 0.778 nan 8.380 nan 0.000 0.430 15 S N -1.496 114.259 115.700 0.092 0.000 2.565 15 S HA 0.453 4.923 4.470 0.000 0.000 0.274 15 S C -1.183 173.497 174.600 0.134 0.000 1.144 15 S CA -0.885 57.366 58.200 0.085 0.000 0.849 15 S CB 2.549 65.787 63.200 0.063 0.000 1.103 15 S HN -0.061 nan 8.310 nan 0.000 0.455 16 S N 0.377 116.145 115.700 0.112 0.000 2.536 16 S HA 0.737 5.207 4.470 0.000 0.000 0.271 16 S C -2.094 172.570 174.600 0.106 0.000 1.134 16 S CA -0.291 57.995 58.200 0.142 0.000 0.897 16 S CB 1.800 65.052 63.200 0.087 0.000 1.094 16 S HN 0.923 nan 8.310 nan 0.000 0.473 17 Q N 2.837 122.712 119.800 0.124 0.000 2.275 17 Q HA 0.326 4.666 4.340 0.000 0.000 0.258 17 Q C -1.810 174.253 176.000 0.104 0.000 0.960 17 Q CA -0.441 55.419 55.803 0.095 0.000 0.801 17 Q CB 1.545 30.329 28.738 0.077 0.000 1.302 17 Q HN 0.671 nan 8.270 nan 0.000 0.433 18 D N 2.307 122.765 120.400 0.096 0.000 2.343 18 D HA 0.097 4.737 4.640 0.000 0.000 0.255 18 D C 0.140 176.499 176.300 0.098 0.000 1.187 18 D CA 0.258 54.318 54.000 0.100 0.000 0.875 18 D CB 1.130 41.993 40.800 0.106 0.000 1.136 18 D HN 0.683 nan 8.370 nan 0.000 0.469 19 T N -0.093 114.506 114.554 0.074 0.000 3.145 19 T HA 0.041 4.391 4.350 0.000 0.000 0.255 19 T C 1.551 176.257 174.700 0.011 0.000 1.039 19 T CA -0.252 61.882 62.100 0.056 0.000 0.928 19 T CB 0.036 68.929 68.868 0.042 0.000 1.029 19 T HN 0.247 nan 8.240 nan 0.000 0.554 20 T N 1.879 116.412 114.554 -0.037 0.000 2.685 20 T HA -0.076 4.274 4.350 0.000 0.000 0.268 20 T C 0.620 175.057 174.700 -0.439 0.000 1.034 20 T CA 1.536 63.475 62.100 -0.268 0.000 1.149 20 T CB -0.447 68.178 68.868 -0.406 0.000 0.860 20 T HN 0.590 nan 8.240 nan 0.000 0.449 21 F N 0.337 120.300 119.950 0.022 0.000 2.653 21 F HA 0.347 4.874 4.527 0.000 0.000 0.304 21 F C 1.921 177.731 175.800 0.017 0.000 1.092 21 F CA -0.672 57.339 58.000 0.018 0.000 1.279 21 F CB -0.062 38.947 39.000 0.016 0.000 1.044 21 F HN 0.129 nan 8.300 nan 0.000 0.564 22 E N 0.748 121.026 120.200 0.131 0.000 2.130 22 E HA -0.313 4.037 4.350 0.000 0.000 0.196 22 E C 1.952 178.595 176.600 0.071 0.000 0.998 22 E CA 1.411 57.866 56.400 0.091 0.000 0.806 22 E CB 0.061 29.796 29.700 0.058 0.000 0.738 22 E HN 0.268 nan 8.360 nan 0.000 0.459 23 Q N 0.357 120.189 119.800 0.053 0.000 2.437 23 Q HA -0.033 4.307 4.340 0.000 0.000 0.210 23 Q C 1.398 177.432 176.000 0.057 0.000 0.972 23 Q CA 0.869 56.697 55.803 0.041 0.000 0.903 23 Q CB 0.104 28.854 28.738 0.020 0.000 0.967 23 Q HN 0.158 nan 8.270 nan 0.000 0.486 24 R N -0.841 119.715 120.500 0.092 0.000 2.310 24 R HA 0.115 4.455 4.340 0.000 0.000 0.202 24 R C 0.677 177.021 176.300 0.072 0.000 0.933 24 R CA 0.816 56.975 56.100 0.097 0.000 1.054 24 R CB 0.450 30.846 30.300 0.161 0.000 0.985 24 R HN 0.199 nan 8.270 nan 0.000 0.489 25 S N -0.315 115.423 115.700 0.064 0.000 2.711 25 S HA 0.220 4.690 4.470 0.000 0.000 0.247 25 S C 0.005 174.626 174.600 0.034 0.000 1.079 25 S CA -0.701 57.527 58.200 0.045 0.000 1.050 25 S CB 0.548 63.776 63.200 0.047 0.000 0.885 25 S HN -0.092 nan 8.310 nan 0.000 0.498 26 Q N 2.077 121.896 119.800 0.032 0.000 2.271 26 Q HA 0.298 4.638 4.340 0.000 0.000 0.258 26 Q C 1.020 177.032 176.000 0.020 0.000 0.936 26 Q CA -0.218 55.599 55.803 0.024 0.000 0.909 26 Q CB 1.743 30.495 28.738 0.023 0.000 1.253 26 Q HN 0.771 nan 8.270 nan 0.000 0.440 27 E N 1.919 122.128 120.200 0.016 0.000 2.106 27 E HA -0.142 4.208 4.350 0.000 0.000 0.192 27 E C 0.386 176.993 176.600 0.013 0.000 0.984 27 E CA 1.246 57.654 56.400 0.014 0.000 0.806 27 E CB 0.118 29.825 29.700 0.011 0.000 0.750 27 E HN 0.350 nan 8.360 nan 0.000 0.458 28 K N 0.732 121.139 120.400 0.012 0.000 2.404 28 K HA 0.172 4.492 4.320 0.000 0.000 0.194 28 K C -0.522 176.085 176.600 0.011 0.000 1.023 28 K CA -0.072 56.221 56.287 0.010 0.000 1.094 28 K CB 1.112 33.617 32.500 0.008 0.000 0.841 28 K HN 0.007 nan 8.250 nan 0.000 0.523 29 V N 1.943 121.865 119.914 0.014 0.000 2.398 29 V HA 0.186 4.306 4.120 0.000 0.000 0.286 29 V C -0.349 175.755 176.094 0.018 0.000 1.026 29 V CA -0.747 61.562 62.300 0.015 0.000 0.868 29 V CB 1.529 33.362 31.823 0.018 0.000 0.982 29 V HN 0.065 nan 8.190 nan 0.000 0.443 30 Q N 2.678 122.488 119.800 0.017 0.000 2.309 30 Q HA 0.759 5.099 4.340 0.000 0.000 0.264 30 Q C 0.340 176.352 176.000 0.021 0.000 1.008 30 Q CA 0.149 55.963 55.803 0.018 0.000 0.853 30 Q CB 1.607 30.354 28.738 0.014 0.000 1.314 30 Q HN 1.145 nan 8.270 nan 0.000 0.448 31 A N 1.528 124.363 122.820 0.025 0.000 2.745 31 A HA -0.109 4.211 4.320 0.000 0.000 0.296 31 A C 0.733 178.335 177.584 0.030 0.000 1.500 31 A CA 0.680 52.735 52.037 0.028 0.000 0.766 31 A CB -2.089 16.924 19.000 0.022 0.000 1.030 31 A HN 0.830 nan 8.150 nan 0.000 0.489 32 G N -0.612 108.209 108.800 0.035 0.000 2.559 32 G HA2 0.355 4.315 3.960 0.000 0.000 0.235 32 G HA3 0.355 4.315 3.960 0.000 0.000 0.235 32 G C 0.024 174.941 174.900 0.028 0.000 1.266 32 G CA 0.392 45.511 45.100 0.032 0.000 0.847 32 G HN 0.904 nan 8.290 nan 0.000 0.583 33 E N 0.355 120.562 120.200 0.011 0.000 2.376 33 E HA 0.086 4.436 4.350 0.000 0.000 0.266 33 E C 0.023 176.602 176.600 -0.034 0.000 1.009 33 E CA -0.212 56.183 56.400 -0.008 0.000 0.902 33 E CB 0.344 30.035 29.700 -0.015 0.000 0.972 33 E HN 0.288 nan 8.360 nan 0.000 0.439 34 I N 5.288 125.821 120.570 -0.062 0.000 2.301 34 I HA 0.127 4.297 4.170 0.000 0.000 0.292 34 I C 0.214 176.218 176.117 -0.188 0.000 1.046 34 I CA -0.080 61.109 61.300 -0.183 0.000 1.282 34 I CB 0.487 38.387 38.000 -0.167 0.000 1.409 34 I HN 0.438 nan 8.210 nan 0.000 0.484 35 N N 6.268 124.841 118.700 -0.211 0.000 2.540 35 N HA 0.186 4.926 4.740 0.000 0.000 0.275 35 N C -0.831 174.590 175.510 -0.148 0.000 1.053 35 N CA -0.642 52.325 53.050 -0.139 0.000 0.876 35 N CB 1.137 39.578 38.487 -0.076 0.000 1.284 35 N HN 0.464 nan 8.380 nan 0.000 0.518 36 E N 1.630 121.749 120.200 -0.134 0.000 2.585 36 E HA 0.060 4.410 4.350 0.000 0.000 0.252 36 E C -0.536 176.045 176.600 -0.032 0.000 0.981 36 E CA 0.584 56.927 56.400 -0.095 0.000 0.943 36 E CB 0.458 30.121 29.700 -0.061 0.000 0.923 36 E HN 0.614 nan 8.360 nan 0.000 0.486 37 S N 2.391 118.089 115.700 -0.004 0.000 2.597 37 S HA 0.643 5.113 4.470 0.000 0.000 0.274 37 S C -1.050 173.603 174.600 0.088 0.000 1.132 37 S CA -1.115 57.119 58.200 0.055 0.000 0.835 37 S CB 0.809 64.031 63.200 0.036 0.000 1.092 37 S HN 0.471 nan 8.310 nan 0.000 0.457 38 I N 0.416 121.077 120.570 0.151 0.000 2.752 38 I HA 0.611 4.781 4.170 0.000 0.000 0.295 38 I C -1.643 174.582 176.117 0.179 0.000 1.219 38 I CA -0.349 61.059 61.300 0.179 0.000 1.030 38 I CB 2.040 40.175 38.000 0.225 0.000 1.259 38 I HN 1.001 nan 8.210 nan 0.000 0.423 39 E N 6.974 127.267 120.200 0.156 0.000 2.210 39 E HA 0.593 4.943 4.350 0.000 0.000 0.266 39 E C -1.983 174.733 176.600 0.193 0.000 0.883 39 E CA -0.604 55.831 56.400 0.057 0.000 0.761 39 E CB 1.704 31.409 29.700 0.008 0.000 1.156 39 E HN 0.448 nan 8.360 nan 0.000 0.412 40 F N 1.433 121.387 119.950 0.006 0.000 2.619 40 F HA 0.572 5.099 4.527 0.000 0.000 0.308 40 F C -1.098 174.746 175.800 0.074 0.000 1.097 40 F CA -1.238 56.789 58.000 0.044 0.000 0.953 40 F CB 1.157 40.192 39.000 0.058 0.000 1.287 40 F HN 0.348 nan 8.300 nan 0.000 0.446 41 R N 2.129 122.745 120.500 0.194 0.000 2.589 41 R HA 0.550 4.890 4.340 0.000 0.000 0.293 41 R C -1.661 174.743 176.300 0.174 0.000 0.963 41 R CA -0.680 55.467 56.100 0.080 0.000 0.905 41 R CB 1.363 31.672 30.300 0.014 0.000 1.144 41 R HN 0.865 nan 8.270 nan 0.000 0.459 42 N N 3.490 122.264 118.700 0.123 0.000 2.576 42 N HA 0.094 4.834 4.740 0.000 0.000 0.269 42 N C -0.682 174.852 175.510 0.039 0.000 1.058 42 N CA -0.227 52.910 53.050 0.144 0.000 0.860 42 N CB 1.727 40.376 38.487 0.270 0.000 1.249 42 N HN 0.757 nan 8.380 nan 0.000 0.525 43 Q N 0.447 120.258 119.800 0.019 0.000 1.786 43 Q HA -0.263 4.077 4.340 0.000 0.000 0.369 43 Q C 0.837 176.798 176.000 -0.066 0.000 0.796 43 Q CA 2.391 58.180 55.803 -0.023 0.000 0.877 43 Q CB -1.166 27.561 28.738 -0.019 0.000 3.276 43 Q HN 0.741 nan 8.270 nan 0.000 0.718 44 I N -1.673 118.838 120.570 -0.097 0.000 3.812 44 I HA 0.336 4.506 4.170 0.000 0.000 0.320 44 I C 0.058 176.080 176.117 -0.158 0.000 1.276 44 I CA 0.542 61.765 61.300 -0.129 0.000 1.164 44 I CB 0.348 38.258 38.000 -0.151 0.000 1.009 44 I HN 0.123 nan 8.210 nan 0.000 0.431 45 T N 1.442 115.878 114.554 -0.196 0.000 2.797 45 T HA 0.419 4.769 4.350 0.000 0.000 0.279 45 T C -0.124 174.315 174.700 -0.435 0.000 0.991 45 T CA -0.161 61.730 62.100 -0.348 0.000 0.979 45 T CB 1.898 70.487 68.868 -0.465 0.000 0.943 45 T HN 0.116 nan 8.240 nan 0.000 0.444 46 T N 3.573 117.842 114.554 -0.476 0.000 2.779 46 T HA 0.532 4.882 4.350 0.000 0.000 0.280 46 T C -0.658 173.641 174.700 -0.668 0.000 0.987 46 T CA -0.410 61.419 62.100 -0.450 0.000 0.966 46 T CB 0.285 68.999 68.868 -0.257 0.000 0.933 46 T HN 0.338 nan 8.240 nan 0.000 0.442 47 F N 2.056 121.625 119.950 -0.635 0.000 2.405 47 F HA 0.465 4.992 4.527 0.000 0.000 0.355 47 F C 0.254 175.578 175.800 -0.795 0.000 1.121 47 F CA -0.887 56.622 58.000 -0.820 0.000 1.112 47 F CB 1.154 39.330 39.000 -1.373 0.000 1.126 47 F HN 0.176 nan 8.300 nan 0.000 0.481 48 V N 4.520 124.237 119.914 -0.328 0.000 2.257 48 V HA 0.209 4.329 4.120 0.000 0.000 0.269 48 V C -0.319 175.738 176.094 -0.062 0.000 1.040 48 V CA -0.763 61.423 62.300 -0.191 0.000 0.813 48 V CB -0.120 31.646 31.823 -0.095 0.000 1.065 48 V HN 0.555 nan 8.190 nan 0.000 0.457 49 H N 2.518 121.620 119.070 0.052 0.000 2.580 49 H HA 0.301 4.857 4.556 0.000 0.000 0.322 49 H C 0.183 175.540 175.328 0.049 0.000 1.082 49 H CA -0.683 55.408 56.048 0.072 0.000 1.383 49 H CB 1.453 31.293 29.762 0.130 0.000 1.450 49 H HN 0.483 nan 8.280 nan 0.000 0.505 50 D N 2.134 122.641 120.400 0.180 0.000 2.738 50 D HA 0.098 4.738 4.640 0.000 0.000 0.246 50 D C -0.420 175.908 176.300 0.048 0.000 1.270 50 D CA -0.072 53.979 54.000 0.085 0.000 0.833 50 D CB -0.155 40.678 40.800 0.056 0.000 1.040 50 D HN 0.440 nan 8.370 nan 0.000 0.487 51 N N -0.807 117.926 118.700 0.055 0.000 3.465 51 N HA 0.240 4.980 4.740 0.000 0.000 0.244 51 N C -2.746 172.775 175.510 0.019 0.000 1.454 51 N CA -0.839 52.220 53.050 0.015 0.000 0.865 51 N CB 0.673 39.154 38.487 -0.009 0.000 1.439 51 N HN -0.234 nan 8.380 nan 0.000 0.480 52 P HA 0.365 nan 4.420 nan 0.000 0.270 52 P C -0.705 176.580 177.300 -0.025 0.000 1.223 52 P CA -0.046 63.054 63.100 -0.001 0.000 0.785 52 P CB 0.433 32.127 31.700 -0.010 0.000 0.923 53 I N -1.936 118.625 120.570 -0.015 0.000 2.934 53 I HA 0.633 4.803 4.170 0.000 0.000 0.306 53 I C -1.095 174.995 176.117 -0.045 0.000 1.110 53 I CA -1.297 59.974 61.300 -0.048 0.000 1.019 53 I CB 2.266 40.254 38.000 -0.019 0.000 1.227 53 I HN 0.087 nan 8.210 nan 0.000 0.434 54 I N 2.409 122.944 120.570 -0.058 0.000 2.509 54 I HA 0.414 4.584 4.170 0.000 0.000 0.293 54 I C -0.494 175.582 176.117 -0.068 0.000 1.020 54 I CA -0.537 60.730 61.300 -0.054 0.000 1.088 54 I CB 2.452 40.425 38.000 -0.045 0.000 1.267 54 I HN 0.722 nan 8.210 nan 0.000 0.430 55 T N 1.097 115.608 114.554 -0.072 0.000 2.864 55 T HA 0.568 4.918 4.350 0.000 0.000 0.310 55 T C -0.640 174.023 174.700 -0.062 0.000 1.040 55 T CA -0.751 61.298 62.100 -0.085 0.000 0.977 55 T CB 1.489 70.285 68.868 -0.120 0.000 0.976 55 T HN 0.538 nan 8.240 nan 0.000 0.459 56 E N 2.875 123.044 120.200 -0.051 0.000 2.235 56 E HA 0.658 5.008 4.350 0.000 0.000 0.265 56 E C -0.435 176.145 176.600 -0.034 0.000 0.940 56 E CA -0.537 55.840 56.400 -0.038 0.000 0.819 56 E CB 1.542 31.223 29.700 -0.033 0.000 1.206 56 E HN 0.813 nan 8.360 nan 0.000 0.409 57 Q N 1.120 120.904 119.800 -0.026 0.000 2.854 57 Q HA 0.457 4.797 4.340 0.000 0.000 0.331 57 Q C -0.566 175.425 176.000 -0.016 0.000 0.859 57 Q CA -1.065 54.725 55.803 -0.021 0.000 0.787 57 Q CB 0.693 29.418 28.738 -0.021 0.000 1.410 57 Q HN 0.401 nan 8.270 nan 0.000 0.510 58 L N 1.294 122.509 121.223 -0.013 0.000 2.467 58 L HA 0.262 4.602 4.340 0.000 0.000 0.270 58 L C 0.154 177.018 176.870 -0.010 0.000 1.205 58 L CA -0.390 54.443 54.840 -0.010 0.000 0.828 58 L CB 0.048 42.103 42.059 -0.008 0.000 1.101 58 L HN 0.486 nan 8.230 nan 0.000 0.479 59 I N 1.761 122.325 120.570 -0.009 0.000 2.683 59 I HA -0.018 4.152 4.170 0.000 0.000 0.286 59 I C 1.311 177.424 176.117 -0.008 0.000 1.175 59 I CA 0.860 62.155 61.300 -0.009 0.000 1.429 59 I CB 0.376 38.371 38.000 -0.008 0.000 1.371 59 I HN 0.909 nan 8.210 nan 0.000 0.569 60 G N 4.332 113.127 108.800 -0.008 0.000 2.225 60 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 60 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 60 G C 0.314 175.210 174.900 -0.006 0.000 1.024 60 G CA 0.124 45.220 45.100 -0.006 0.000 0.784 60 G HN 0.829 nan 8.290 nan 0.000 0.507 61 D N 0.285 120.680 120.400 -0.008 0.000 2.648 61 D HA 0.216 4.856 4.640 0.000 0.000 0.229 61 D C 0.031 176.328 176.300 -0.005 0.000 1.119 61 D CA 1.325 55.320 54.000 -0.007 0.000 0.850 61 D CB 0.284 41.078 40.800 -0.010 0.000 1.169 61 D HN 0.186 nan 8.370 nan 0.000 0.489 62 S N 4.133 119.831 115.700 -0.003 0.000 2.677 62 S HA 0.374 4.844 4.470 0.000 0.000 0.283 62 S C -2.176 172.424 174.600 -0.000 0.000 1.159 62 S CA -1.014 57.185 58.200 -0.002 0.000 1.001 62 S CB 2.164 65.364 63.200 -0.001 0.000 1.032 62 S HN 0.448 nan 8.310 nan 0.000 0.487 63 P HA 0.069 nan 4.420 nan 0.000 0.270 63 P C -0.537 176.766 177.300 0.004 0.000 1.223 63 P CA -0.484 62.618 63.100 0.003 0.000 0.785 63 P CB 0.428 32.131 31.700 0.004 0.000 0.923 64 Q N 2.157 121.960 119.800 0.006 0.000 2.269 64 Q HA 0.053 4.393 4.340 0.000 0.000 0.300 64 Q C -1.703 174.301 176.000 0.007 0.000 1.070 64 Q CA -1.171 54.636 55.803 0.006 0.000 0.957 64 Q CB -0.010 28.733 28.738 0.008 0.000 1.131 64 Q HN 0.286 nan 8.270 nan 0.000 0.377 65 P HA 0.009 nan 4.420 nan 0.000 0.271 65 P C -0.125 177.180 177.300 0.008 0.000 1.216 65 P CA -0.021 63.083 63.100 0.006 0.000 0.771 65 P CB 1.213 32.916 31.700 0.005 0.000 0.864 66 S N 2.627 118.333 115.700 0.009 0.000 2.383 66 S HA -0.124 4.346 4.470 0.000 0.000 0.229 66 S C 2.143 176.749 174.600 0.010 0.000 1.030 66 S CA 1.728 59.934 58.200 0.011 0.000 1.002 66 S CB -0.862 62.344 63.200 0.011 0.000 0.829 66 S HN 0.797 nan 8.310 nan 0.000 0.467 67 G N 1.338 110.143 108.800 0.008 0.000 2.448 67 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 67 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 67 G C 0.931 175.836 174.900 0.008 0.000 1.127 67 G CA 0.958 46.062 45.100 0.008 0.000 0.766 67 G HN 0.398 nan 8.290 nan 0.000 0.552 68 D N -0.059 120.346 120.400 0.008 0.000 2.182 68 D HA -0.112 4.528 4.640 0.000 0.000 0.201 68 D C 2.711 179.017 176.300 0.010 0.000 0.986 68 D CA 1.354 55.359 54.000 0.008 0.000 0.847 68 D CB -0.094 40.711 40.800 0.008 0.000 0.942 68 D HN 0.372 nan 8.370 nan 0.000 0.467 69 V N -2.090 117.831 119.914 0.012 0.000 3.649 69 V HA 0.191 4.311 4.120 0.000 0.000 0.275 69 V C 1.748 177.851 176.094 0.016 0.000 1.281 69 V CA 0.155 62.464 62.300 0.015 0.000 1.143 69 V CB -0.252 31.582 31.823 0.019 0.000 0.892 69 V HN -0.038 nan 8.190 nan 0.000 0.441 70 R N 0.776 121.285 120.500 0.013 0.000 2.127 70 R HA -0.097 4.243 4.340 0.000 0.000 0.238 70 R C 2.434 178.742 176.300 0.013 0.000 1.134 70 R CA 1.630 57.738 56.100 0.013 0.000 0.975 70 R CB -0.427 29.879 30.300 0.010 0.000 0.865 70 R HN 0.591 nan 8.270 nan 0.000 0.447 71 S N -0.276 115.430 115.700 0.011 0.000 2.442 71 S HA -0.085 4.385 4.470 0.000 0.000 0.236 71 S C 1.679 176.285 174.600 0.011 0.000 1.007 71 S CA 1.110 59.316 58.200 0.009 0.000 0.965 71 S CB 0.269 63.474 63.200 0.007 0.000 0.773 71 S HN 0.220 nan 8.310 nan 0.000 0.504 72 V N 0.370 120.293 119.914 0.014 0.000 3.350 72 V HA 0.214 4.334 4.120 0.000 0.000 0.246 72 V C 0.593 176.702 176.094 0.024 0.000 1.363 72 V CA 0.619 62.929 62.300 0.016 0.000 1.162 72 V CB 0.499 32.331 31.823 0.015 0.000 0.947 72 V HN 0.479 nan 8.190 nan 0.000 0.454 73 S N 1.237 116.954 115.700 0.029 0.000 2.576 73 S HA 0.200 4.670 4.470 0.000 0.000 0.276 73 S C -0.232 174.397 174.600 0.047 0.000 1.339 73 S CA -0.206 58.020 58.200 0.043 0.000 1.039 73 S CB 0.975 64.201 63.200 0.043 0.000 0.902 73 S HN 0.448 nan 8.310 nan 0.000 0.516 74 D N 1.268 121.712 120.400 0.074 0.000 2.304 74 D HA 0.437 5.077 4.640 0.000 0.000 0.250 74 D C 1.067 177.401 176.300 0.058 0.000 1.107 74 D CA 0.009 54.060 54.000 0.085 0.000 0.885 74 D CB 1.379 42.286 40.800 0.178 0.000 1.192 74 D HN 0.636 nan 8.370 nan 0.000 0.436 75 A N 4.830 127.669 122.820 0.033 0.000 2.015 75 A HA -0.110 4.210 4.320 0.000 0.000 0.219 75 A C 1.418 178.995 177.584 -0.011 0.000 1.163 75 A CA 0.748 52.792 52.037 0.011 0.000 0.646 75 A CB -0.157 18.846 19.000 0.004 0.000 0.806 75 A HN 0.603 nan 8.150 nan 0.000 0.448 76 R N 0.856 121.342 120.500 -0.023 0.000 2.490 76 R HA 0.329 4.669 4.340 0.000 0.000 0.278 76 R C -0.177 175.994 176.300 -0.216 0.000 1.069 76 R CA 0.480 56.507 56.100 -0.123 0.000 1.080 76 R CB 0.511 30.723 30.300 -0.145 0.000 1.030 76 R HN 0.345 nan 8.270 nan 0.000 0.491 77 T N 0.487 114.873 114.554 -0.280 0.000 2.943 77 T HA 0.387 4.737 4.350 0.000 0.000 0.284 77 T C -0.555 173.854 174.700 -0.484 0.000 1.015 77 T CA -0.793 61.169 62.100 -0.229 0.000 1.042 77 T CB 1.346 70.173 68.868 -0.068 0.000 1.055 77 T HN 0.639 nan 8.240 nan 0.000 0.500 78 H N 1.042 120.169 119.070 0.095 0.000 2.823 78 H HA 0.516 5.072 4.556 0.000 0.000 0.332 78 H C -0.191 175.267 175.328 0.215 0.000 0.980 78 H CA -0.723 55.425 56.048 0.166 0.000 1.286 78 H CB 1.765 31.658 29.762 0.217 0.000 1.541 78 H HN 0.900 nan 8.280 nan 0.000 0.521 79 S N 1.840 117.706 115.700 0.278 0.000 2.786 79 S HA 0.439 4.909 4.470 0.000 0.000 0.307 79 S C 1.371 176.108 174.600 0.228 0.000 1.121 79 S CA -0.866 57.450 58.200 0.193 0.000 0.975 79 S CB 1.091 64.360 63.200 0.114 0.000 1.220 79 S HN 0.481 nan 8.310 nan 0.000 0.550 80 I N 0.592 121.228 120.570 0.110 0.000 2.179 80 I HA -0.151 4.019 4.170 0.000 0.000 0.242 80 I C 2.002 178.188 176.117 0.114 0.000 1.088 80 I CA 1.082 62.421 61.300 0.065 0.000 1.357 80 I CB -0.354 37.665 38.000 0.031 0.000 1.051 80 I HN 0.558 nan 8.210 nan 0.000 0.409 81 I N 0.728 121.348 120.570 0.085 0.000 2.208 81 I HA -0.314 3.856 4.170 0.000 0.000 0.245 81 I C 2.209 178.418 176.117 0.155 0.000 1.097 81 I CA 1.753 63.105 61.300 0.087 0.000 1.363 81 I CB -1.347 36.690 38.000 0.062 0.000 1.051 81 I HN 0.312 nan 8.210 nan 0.000 0.413 82 D N 0.454 120.964 120.400 0.183 0.000 2.123 82 D HA -0.205 4.435 4.640 0.000 0.000 0.196 82 D C 2.227 178.657 176.300 0.217 0.000 0.992 82 D CA 1.279 55.388 54.000 0.180 0.000 0.833 82 D CB -0.344 40.562 40.800 0.177 0.000 0.954 82 D HN 0.227 nan 8.370 nan 0.000 0.455 83 F N 1.070 121.079 119.950 0.098 0.000 2.102 83 F HA -0.088 4.439 4.527 0.000 0.000 0.298 83 F C 2.458 178.316 175.800 0.097 0.000 1.105 83 F CA 0.756 58.807 58.000 0.085 0.000 1.239 83 F CB -0.478 38.558 39.000 0.060 0.000 0.991 83 F HN -0.078 nan 8.300 nan 0.000 0.474 84 L N -0.585 120.819 121.223 0.302 0.000 2.275 84 L HA -0.162 4.178 4.340 0.000 0.000 0.215 84 L C 1.623 178.705 176.870 0.354 0.000 1.119 84 L CA 1.200 56.224 54.840 0.305 0.000 0.790 84 L CB -0.666 41.518 42.059 0.208 0.000 0.919 84 L HN 0.219 nan 8.230 nan 0.000 0.443 85 E N 0.049 120.404 120.200 0.258 0.000 2.489 85 E HA 0.042 4.392 4.350 0.000 0.000 0.193 85 E C 0.291 176.950 176.600 0.099 0.000 1.057 85 E CA -0.188 56.358 56.400 0.242 0.000 0.866 85 E CB 0.291 30.098 29.700 0.178 0.000 0.916 85 E HN 0.411 nan 8.360 nan 0.000 0.500 86 R N 2.033 122.572 120.500 0.066 0.000 2.442 86 R HA 0.140 4.480 4.340 0.000 0.000 0.291 86 R C -2.416 173.879 176.300 -0.007 0.000 1.069 86 R CA -1.674 54.408 56.100 -0.031 0.000 1.022 86 R CB 0.103 30.362 30.300 -0.068 0.000 0.976 86 R HN -0.112 nan 8.270 nan 0.000 0.443 87 P HA -0.034 nan 4.420 nan 0.000 0.268 87 P C -0.983 176.376 177.300 0.098 0.000 1.205 87 P CA 0.245 63.358 63.100 0.022 0.000 0.771 87 P CB 0.692 32.340 31.700 -0.087 0.000 0.858 88 Q N 1.386 121.236 119.800 0.083 0.000 2.372 88 Q HA 0.401 4.741 4.340 0.000 0.000 0.273 88 Q C -1.122 174.750 176.000 -0.212 0.000 1.078 88 Q CA -0.787 55.009 55.803 -0.012 0.000 0.806 88 Q CB 2.010 30.689 28.738 -0.098 0.000 1.332 88 Q HN 0.353 nan 8.270 nan 0.000 0.435 89 F N 3.749 123.384 119.950 -0.526 0.000 2.434 89 F HA 0.130 4.657 4.527 0.000 0.000 0.358 89 F C 0.447 175.916 175.800 -0.553 0.000 1.136 89 F CA -0.227 57.190 58.000 -0.972 0.000 1.157 89 F CB 0.403 38.904 39.000 -0.832 0.000 1.167 89 F HN 0.580 nan 8.300 nan 0.000 0.539 90 I N 4.260 124.314 120.570 -0.860 0.000 2.716 90 I HA 0.229 4.399 4.170 0.000 0.000 0.259 90 I C 1.254 177.020 176.117 -0.585 0.000 1.172 90 I CA 0.703 61.646 61.300 -0.594 0.000 1.478 90 I CB -1.410 36.239 38.000 -0.585 0.000 1.104 90 I HN 0.647 nan 8.210 nan 0.000 0.439 91 G N -0.617 107.593 108.800 -0.984 0.000 2.355 91 G HA2 0.303 4.263 3.960 0.000 0.000 0.296 91 G HA3 0.303 4.263 3.960 0.000 0.000 0.296 91 G C -1.435 172.822 174.900 -1.071 0.000 1.507 91 G CA -0.427 44.132 45.100 -0.901 0.000 0.823 91 G HN -0.092 nan 8.290 nan 0.000 0.569 92 S N -0.210 114.921 115.700 -0.948 0.000 2.707 92 S HA 0.789 5.259 4.470 0.000 0.000 0.312 92 S C -1.169 173.023 174.600 -0.681 0.000 1.116 92 S CA -0.642 57.268 58.200 -0.484 0.000 1.078 92 S CB 0.041 63.220 63.200 -0.035 0.000 0.997 92 S HN 0.473 nan 8.310 nan 0.000 0.477 93 F N 3.410 123.399 119.950 0.065 0.000 2.480 93 F HA 0.557 5.084 4.527 0.000 0.000 0.329 93 F C 0.030 175.932 175.800 0.169 0.000 1.091 93 F CA -1.135 56.939 58.000 0.124 0.000 0.972 93 F CB 1.142 40.260 39.000 0.197 0.000 1.150 93 F HN 0.376 nan 8.300 nan 0.000 0.467 94 L N 3.495 124.903 121.223 0.309 0.000 2.380 94 L HA 0.295 4.635 4.340 0.000 0.000 0.273 94 L C -1.287 175.797 176.870 0.357 0.000 1.138 94 L CA -0.101 54.900 54.840 0.269 0.000 0.832 94 L CB 0.432 42.602 42.059 0.186 0.000 1.124 94 L HN 0.674 nan 8.230 nan 0.000 0.454 95 W N 6.952 128.322 121.300 0.116 0.000 2.756 95 W HA 0.469 5.129 4.660 0.000 0.000 0.333 95 W C -1.290 175.269 176.519 0.067 0.000 1.025 95 W CA -1.259 56.141 57.345 0.091 0.000 1.246 95 W CB 0.997 30.514 29.460 0.096 0.000 1.358 95 W HN 0.746 nan 8.180 nan 0.000 0.444 96 N N 0.990 119.840 118.700 0.249 0.000 2.629 96 N HA 0.431 5.171 4.740 0.000 0.000 0.279 96 N C 0.666 176.148 175.510 -0.047 0.000 1.344 96 N CA -0.107 52.935 53.050 -0.014 0.000 0.789 96 N CB 1.145 39.654 38.487 0.038 0.000 1.508 96 N HN 0.164 nan 8.380 nan 0.000 0.516 97 T N -3.316 111.179 114.554 -0.099 0.000 2.897 97 T HA -0.218 4.132 4.350 0.000 0.000 0.271 97 T C 1.470 176.178 174.700 0.014 0.000 1.084 97 T CA 1.546 63.606 62.100 -0.067 0.000 1.123 97 T CB -0.799 68.028 68.868 -0.069 0.000 0.865 97 T HN 0.650 nan 8.240 nan 0.000 0.496 98 S N 0.521 116.245 115.700 0.039 0.000 2.527 98 S HA 0.055 4.525 4.470 0.000 0.000 0.222 98 S C 0.255 174.905 174.600 0.084 0.000 0.985 98 S CA -0.424 57.808 58.200 0.053 0.000 0.921 98 S CB -0.340 62.887 63.200 0.045 0.000 0.772 98 S HN 0.400 nan 8.310 nan 0.000 0.529 99 D N 2.877 123.359 120.400 0.138 0.000 2.390 99 D HA 0.333 4.973 4.640 0.000 0.000 0.249 99 D C 0.613 177.001 176.300 0.148 0.000 1.144 99 D CA -0.089 54.006 54.000 0.159 0.000 0.880 99 D CB 1.054 42.010 40.800 0.261 0.000 1.182 99 D HN 0.584 nan 8.370 nan 0.000 0.451 100 I N -2.084 118.541 120.570 0.092 0.000 3.210 100 I HA 0.372 4.542 4.170 0.000 0.000 0.316 100 I C 0.592 176.752 176.117 0.072 0.000 1.067 100 I CA -1.036 60.312 61.300 0.081 0.000 1.047 100 I CB 0.841 38.874 38.000 0.054 0.000 1.352 100 I HN 0.135 nan 8.210 nan 0.000 0.565 101 E N 1.986 122.230 120.200 0.073 0.000 2.608 101 E HA -0.168 4.182 4.350 0.000 0.000 0.259 101 E C 0.117 176.743 176.600 0.045 0.000 0.951 101 E CA 0.738 57.184 56.400 0.078 0.000 0.945 101 E CB 0.050 29.802 29.700 0.086 0.000 0.916 101 E HN 0.821 nan 8.360 nan 0.000 0.477 102 N N 1.986 120.705 118.700 0.032 0.000 2.965 102 N HA -0.192 4.548 4.740 0.000 0.000 0.232 102 N C -0.899 174.487 175.510 -0.208 0.000 0.913 102 N CA 1.014 54.053 53.050 -0.018 0.000 0.981 102 N CB -0.585 37.923 38.487 0.035 0.000 1.077 102 N HN 0.480 nan 8.380 nan 0.000 0.589 103 K N 1.883 122.188 120.400 -0.159 0.000 2.489 103 K HA -0.051 4.269 4.320 0.000 0.000 0.278 103 K C -0.195 176.163 176.600 -0.404 0.000 1.000 103 K CA 0.234 56.396 56.287 -0.209 0.000 1.012 103 K CB 0.324 32.778 32.500 -0.076 0.000 0.903 103 K HN 0.381 nan 8.250 nan 0.000 0.485 104 E N 5.247 125.158 120.200 -0.483 0.000 2.180 104 E HA 0.009 4.359 4.350 0.000 0.000 0.283 104 E C 0.996 177.427 176.600 -0.282 0.000 1.061 104 E CA -0.474 55.597 56.400 -0.549 0.000 0.861 104 E CB 0.478 29.901 29.700 -0.461 0.000 1.056 104 E HN 0.448 nan 8.360 nan 0.000 0.407 105 I N 5.151 125.535 120.570 -0.312 0.000 2.333 105 I HA -0.002 4.168 4.170 0.000 0.000 0.246 105 I C 0.685 176.687 176.117 -0.192 0.000 1.106 105 I CA 1.108 62.283 61.300 -0.208 0.000 1.411 105 I CB -1.099 36.733 38.000 -0.279 0.000 1.082 105 I HN 0.488 nan 8.210 nan 0.000 0.420 106 F N -1.763 117.987 119.950 -0.334 0.000 2.770 106 F HA 0.608 5.135 4.527 0.000 0.000 0.313 106 F C -0.796 174.835 175.800 -0.282 0.000 1.154 106 F CA -1.688 55.994 58.000 -0.530 0.000 0.923 106 F CB 1.186 39.357 39.000 -1.381 0.000 1.301 106 F HN -0.331 nan 8.300 nan 0.000 0.449 107 S N 2.006 117.791 115.700 0.142 0.000 2.720 107 S HA 0.767 5.237 4.470 0.000 0.000 0.278 107 S C -1.900 172.781 174.600 0.135 0.000 1.172 107 S CA -0.502 57.771 58.200 0.122 0.000 1.019 107 S CB 0.596 63.804 63.200 0.012 0.000 1.049 107 S HN 0.794 nan 8.310 nan 0.000 0.483 108 L N 4.776 126.104 121.223 0.175 0.000 2.349 108 L HA 0.569 4.909 4.340 0.000 0.000 0.278 108 L C 0.040 176.935 176.870 0.041 0.000 0.996 108 L CA -0.794 54.110 54.840 0.106 0.000 0.825 108 L CB 1.887 44.041 42.059 0.158 0.000 1.243 108 L HN 0.490 nan 8.230 nan 0.000 0.412 109 K N 3.469 123.861 120.400 -0.014 0.000 2.154 109 K HA 0.606 4.926 4.320 0.000 0.000 0.264 109 K C -0.901 175.600 176.600 -0.165 0.000 1.008 109 K CA -0.448 55.777 56.287 -0.104 0.000 0.937 109 K CB 1.205 33.652 32.500 -0.087 0.000 1.002 109 K HN 0.418 nan 8.250 nan 0.000 0.469 110 L N 3.616 124.610 121.223 -0.383 0.000 2.346 110 L HA 0.297 4.637 4.340 0.000 0.000 0.276 110 L C -1.545 174.693 176.870 -1.054 0.000 1.006 110 L CA -2.032 52.417 54.840 -0.652 0.000 0.817 110 L CB 1.926 43.459 42.059 -0.876 0.000 1.272 110 L HN 0.492 nan 8.230 nan 0.000 0.421 111 P HA -0.117 nan 4.420 nan 0.000 0.216 111 P C 0.451 177.710 177.300 -0.069 0.000 1.153 111 P CA 0.940 63.901 63.100 -0.232 0.000 0.844 111 P CB 0.375 32.163 31.700 0.147 0.000 0.787 112 D N 0.923 121.260 120.400 -0.106 0.000 4.735 112 D HA -0.309 4.331 4.640 0.000 0.000 0.484 112 D C 1.937 178.249 176.300 0.021 0.000 1.489 112 D CA 3.069 57.064 54.000 -0.008 0.000 1.338 112 D CB -1.611 39.177 40.800 -0.019 0.000 0.466 112 D HN 0.250 nan 8.370 nan 0.000 0.814 113 A N -1.020 121.806 122.820 0.009 0.000 2.070 113 A HA -0.051 4.269 4.320 0.000 0.000 0.220 113 A C 1.937 179.498 177.584 -0.038 0.000 1.159 113 A CA 1.188 53.225 52.037 0.001 0.000 0.656 113 A CB -0.254 18.765 19.000 0.032 0.000 0.800 113 A HN 0.268 nan 8.150 nan 0.000 0.453 114 L N -0.820 120.397 121.223 -0.010 0.000 2.640 114 L HA 0.222 4.562 4.340 0.000 0.000 0.230 114 L C 0.870 177.784 176.870 0.073 0.000 1.123 114 L CA 0.290 55.104 54.840 -0.043 0.000 0.900 114 L CB 0.090 42.032 42.059 -0.195 0.000 1.146 114 L HN 0.257 nan 8.230 nan 0.000 0.484 115 M N 0.843 120.504 119.600 0.101 0.000 3.706 115 M HA 0.150 4.630 4.480 0.000 0.000 0.204 115 M C 0.743 177.089 176.300 0.076 0.000 1.455 115 M CA 0.109 55.480 55.300 0.119 0.000 1.659 115 M CB -1.204 31.475 32.600 0.131 0.000 1.076 115 M HN 0.254 nan 8.290 nan 0.000 0.577 116 S N 1.239 116.974 115.700 0.060 0.000 2.634 116 S HA 0.389 4.859 4.470 0.000 0.000 0.261 116 S C -1.424 173.210 174.600 0.056 0.000 1.271 116 S CA -1.010 57.215 58.200 0.042 0.000 0.985 116 S CB 0.304 63.522 63.200 0.029 0.000 0.968 116 S HN 0.294 nan 8.310 nan 0.000 0.568 117 P HA -0.168 nan 4.420 nan 0.000 0.217 117 P C 1.706 179.044 177.300 0.063 0.000 1.150 117 P CA 1.154 64.283 63.100 0.049 0.000 0.832 117 P CB -0.105 31.618 31.700 0.039 0.000 0.787 118 M N -0.756 118.893 119.600 0.082 0.000 2.080 118 M HA -0.141 4.339 4.480 0.000 0.000 0.260 118 M C 1.773 178.156 176.300 0.139 0.000 1.068 118 M CA 1.960 57.340 55.300 0.134 0.000 1.109 118 M CB -0.376 32.323 32.600 0.165 0.000 1.342 118 M HN -0.214 nan 8.290 nan 0.000 0.405 119 I N 0.420 121.063 120.570 0.120 0.000 2.252 119 I HA -0.229 3.941 4.170 0.000 0.000 0.245 119 I C 2.389 178.535 176.117 0.048 0.000 1.102 119 I CA 1.405 62.767 61.300 0.105 0.000 1.385 119 I CB -1.355 36.729 38.000 0.139 0.000 1.064 119 I HN 0.386 nan 8.210 nan 0.000 0.414 120 R N 0.753 121.289 120.500 0.060 0.000 2.081 120 R HA -0.170 4.170 4.340 0.000 0.000 0.235 120 R C 2.112 178.434 176.300 0.037 0.000 1.131 120 R CA 1.289 57.422 56.100 0.055 0.000 0.960 120 R CB -0.317 30.023 30.300 0.067 0.000 0.856 120 R HN 0.456 nan 8.270 nan 0.000 0.436 121 E N 0.494 120.709 120.200 0.025 0.000 2.118 121 E HA -0.157 4.193 4.350 0.000 0.000 0.195 121 E C 1.803 178.385 176.600 -0.030 0.000 0.992 121 E CA 0.975 57.373 56.400 -0.003 0.000 0.804 121 E CB 0.152 29.843 29.700 -0.016 0.000 0.741 121 E HN 0.122 nan 8.360 nan 0.000 0.458 122 K N 0.239 120.611 120.400 -0.047 0.000 2.243 122 K HA 0.017 4.337 4.320 0.000 0.000 0.201 122 K C 1.996 178.622 176.600 0.043 0.000 1.051 122 K CA 0.525 56.770 56.287 -0.069 0.000 0.970 122 K CB 0.082 32.497 32.500 -0.143 0.000 0.755 122 K HN 0.212 nan 8.250 nan 0.000 0.465 123 L N 0.968 122.207 121.223 0.027 0.000 2.418 123 L HA 0.049 4.389 4.340 0.000 0.000 0.218 123 L C 1.110 178.132 176.870 0.252 0.000 1.125 123 L CA -0.105 54.788 54.840 0.089 0.000 0.835 123 L CB -0.077 41.935 42.059 -0.079 0.000 0.953 123 L HN -0.048 nan 8.230 nan 0.000 0.454 124 S N 0.094 115.872 115.700 0.130 0.000 2.563 124 S HA 0.238 4.708 4.470 0.000 0.000 0.294 124 S C 1.158 175.777 174.600 0.031 0.000 1.279 124 S CA 0.825 59.074 58.200 0.081 0.000 1.069 124 S CB 0.368 63.586 63.200 0.030 0.000 0.828 124 S HN 0.619 nan 8.310 nan 0.000 0.497 125 G N 3.502 112.289 108.800 -0.023 0.000 2.195 125 G HA2 -0.186 3.774 3.960 0.000 0.000 0.224 125 G HA3 -0.186 3.774 3.960 0.000 0.000 0.224 125 G C -0.100 174.594 174.900 -0.343 0.000 0.990 125 G CA -0.137 44.839 45.100 -0.207 0.000 0.639 125 G HN 0.625 nan 8.290 nan 0.000 0.514 126 F N 0.757 120.719 119.950 0.020 0.000 2.522 126 F HA 0.529 5.056 4.527 0.000 0.000 0.324 126 F C 1.835 177.681 175.800 0.077 0.000 1.077 126 F CA 0.042 58.070 58.000 0.047 0.000 0.944 126 F CB 1.846 40.872 39.000 0.043 0.000 1.175 126 F HN 0.049 nan 8.300 nan 0.000 0.468 127 T N -2.330 112.405 114.554 0.302 0.000 2.904 127 T HA 0.107 4.457 4.350 0.000 0.000 0.267 127 T C 0.484 175.289 174.700 0.175 0.000 1.059 127 T CA 1.044 63.259 62.100 0.191 0.000 1.137 127 T CB -0.274 68.692 68.868 0.165 0.000 0.879 127 T HN 0.623 nan 8.240 nan 0.000 0.467 128 S N 0.008 115.850 115.700 0.237 0.000 2.669 128 S HA 0.631 5.101 4.470 0.000 0.000 0.266 128 S C -1.509 173.249 174.600 0.263 0.000 1.149 128 S CA -1.174 57.156 58.200 0.216 0.000 0.842 128 S CB 1.116 64.356 63.200 0.068 0.000 1.160 128 S HN 0.970 nan 8.310 nan 0.000 0.487 129 F N -0.896 119.013 119.950 -0.069 0.000 2.770 129 F HA 0.844 5.371 4.527 0.000 0.000 0.313 129 F C -1.210 174.353 175.800 -0.394 0.000 1.154 129 F CA -0.282 57.579 58.000 -0.231 0.000 0.923 129 F CB 0.989 39.834 39.000 -0.259 0.000 1.301 129 F HN 1.178 nan 8.300 nan 0.000 0.449 130 S N 1.761 116.968 115.700 -0.822 0.000 2.595 130 S HA 1.022 5.492 4.470 0.000 0.000 0.281 130 S C -1.063 173.056 174.600 -0.801 0.000 1.117 130 S CA -0.263 57.099 58.200 -1.398 0.000 0.873 130 S CB 1.639 63.854 63.200 -1.642 0.000 1.108 130 S HN 2.200 nan 8.310 nan 0.000 0.477 131 A N 0.993 123.388 122.820 -0.708 0.000 2.597 131 A HA 0.772 5.092 4.320 0.000 0.000 0.292 131 A C -0.473 177.192 177.584 0.134 0.000 1.057 131 A CA -0.786 51.165 52.037 -0.144 0.000 0.674 131 A CB 0.832 19.835 19.000 0.005 0.000 1.278 131 A HN 0.892 nan 8.150 nan 0.000 0.416 132 S N 0.110 115.951 115.700 0.235 0.000 2.617 132 S HA 0.758 5.228 4.470 0.000 0.000 0.269 132 S C -0.044 174.849 174.600 0.487 0.000 1.292 132 S CA -0.068 58.319 58.200 0.311 0.000 1.010 132 S CB 1.022 64.347 63.200 0.209 0.000 0.944 132 S HN 0.795 nan 8.310 nan 0.000 0.536 133 T N 1.445 116.290 114.554 0.484 0.000 2.886 133 T HA 0.506 4.856 4.350 0.000 0.000 0.292 133 T C -1.021 173.835 174.700 0.260 0.000 1.012 133 T CA -0.509 61.862 62.100 0.453 0.000 0.982 133 T CB 1.408 70.661 68.868 0.643 0.000 1.018 133 T HN 0.299 nan 8.240 nan 0.000 0.451 134 V N 3.460 123.361 119.914 -0.022 0.000 2.448 134 V HA 0.589 4.709 4.120 0.000 0.000 0.295 134 V C -1.075 174.991 176.094 -0.047 0.000 1.025 134 V CA -0.743 61.506 62.300 -0.086 0.000 0.859 134 V CB 1.121 32.750 31.823 -0.324 0.000 0.988 134 V HN 0.766 nan 8.190 nan 0.000 0.431 135 F N 3.178 122.919 119.950 -0.348 0.000 2.469 135 F HA 0.580 5.107 4.527 0.000 0.000 0.332 135 F C 0.469 176.246 175.800 -0.039 0.000 1.103 135 F CA -0.558 57.226 58.000 -0.361 0.000 0.979 135 F CB 1.514 39.962 39.000 -0.919 0.000 1.137 135 F HN 0.464 nan 8.300 nan 0.000 0.463 136 H N 5.043 124.101 119.070 -0.019 0.000 2.505 136 H HA 0.533 5.089 4.556 0.000 0.000 0.338 136 H C -0.594 174.804 175.328 0.116 0.000 1.057 136 H CA -0.869 55.226 56.048 0.077 0.000 1.202 136 H CB 2.198 32.018 29.762 0.098 0.000 1.466 136 H HN 0.504 nan 8.280 nan 0.000 0.499 137 I N 0.474 121.210 120.570 0.277 0.000 2.377 137 I HA 0.404 4.574 4.170 0.000 0.000 0.293 137 I C -0.710 175.557 176.117 0.250 0.000 0.987 137 I CA -0.893 60.572 61.300 0.274 0.000 1.185 137 I CB 1.718 39.898 38.000 0.301 0.000 1.341 137 I HN 0.407 nan 8.210 nan 0.000 0.455 138 Q N 5.100 125.055 119.800 0.258 0.000 2.333 138 Q HA 0.754 5.094 4.340 0.000 0.000 0.267 138 Q C -1.297 174.847 176.000 0.238 0.000 1.012 138 Q CA -0.985 54.963 55.803 0.241 0.000 0.824 138 Q CB 3.423 32.324 28.738 0.272 0.000 1.290 138 Q HN 0.628 nan 8.270 nan 0.000 0.449 139 V N 2.260 122.303 119.914 0.216 0.000 2.686 139 V HA 0.331 4.451 4.120 0.000 0.000 0.306 139 V C -0.708 175.488 176.094 0.169 0.000 1.065 139 V CA -0.875 61.561 62.300 0.227 0.000 0.894 139 V CB 2.181 34.180 31.823 0.294 0.000 1.004 139 V HN 0.773 nan 8.190 nan 0.000 0.424 140 N N 3.299 122.087 118.700 0.147 0.000 2.800 140 N HA 0.549 5.289 4.740 0.000 0.000 0.240 140 N C -0.225 175.331 175.510 0.076 0.000 1.096 140 N CA -0.008 53.104 53.050 0.104 0.000 0.877 140 N CB 1.958 40.505 38.487 0.099 0.000 1.138 140 N HN 0.846 nan 8.380 nan 0.000 0.509 141 A N 1.742 124.587 122.820 0.043 0.000 2.279 141 A HA 0.338 4.658 4.320 0.000 0.000 0.303 141 A C 0.217 177.783 177.584 -0.030 0.000 1.108 141 A CA -0.637 51.374 52.037 -0.042 0.000 0.830 141 A CB 0.443 19.386 19.000 -0.095 0.000 1.106 141 A HN 0.665 nan 8.150 nan 0.000 0.493 142 H N -0.469 118.583 119.070 -0.030 0.000 2.495 142 H HA 0.338 4.894 4.556 0.000 0.000 0.350 142 H C -2.336 172.900 175.328 -0.153 0.000 1.202 142 H CA -1.788 54.216 56.048 -0.074 0.000 1.322 142 H CB 0.209 29.948 29.762 -0.038 0.000 1.544 142 H HN 0.308 nan 8.280 nan 0.000 0.565 143 P HA -0.128 nan 4.420 nan 0.000 0.222 143 P C 0.295 177.354 177.300 -0.402 0.000 1.142 143 P CA 1.347 64.229 63.100 -0.363 0.000 0.788 143 P CB -0.157 31.220 31.700 -0.538 0.000 0.767 144 F N -1.320 118.731 119.950 0.167 0.000 2.660 144 F HA 0.186 4.713 4.527 0.000 0.000 0.302 144 F C 1.078 176.829 175.800 -0.082 0.000 1.103 144 F CA -0.341 57.711 58.000 0.086 0.000 1.340 144 F CB -0.075 39.048 39.000 0.206 0.000 1.048 144 F HN -0.129 nan 8.300 nan 0.000 0.551 145 Q N 0.690 120.394 119.800 -0.160 0.000 2.309 145 Q HA 0.570 4.910 4.340 0.000 0.000 0.264 145 Q C -0.696 175.228 176.000 -0.127 0.000 1.008 145 Q CA -0.989 54.685 55.803 -0.215 0.000 0.853 145 Q CB 2.658 31.140 28.738 -0.427 0.000 1.314 145 Q HN 0.314 nan 8.270 nan 0.000 0.448 146 C N -1.053 118.191 119.300 -0.093 0.000 2.971 146 C HA 1.056 5.516 4.460 0.000 0.000 0.310 146 C C 0.199 175.174 174.990 -0.025 0.000 1.285 146 C CA -0.434 58.562 59.018 -0.037 0.000 1.593 146 C CB 1.094 28.831 27.740 -0.004 0.000 2.076 146 C HN 1.060 nan 8.230 nan 0.000 0.472 147 G N 0.739 109.582 108.800 0.071 0.000 2.321 147 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 147 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 147 G C -2.143 172.942 174.900 0.308 0.000 1.385 147 G CA -0.841 44.387 45.100 0.213 0.000 0.856 147 G HN 1.071 nan 8.290 nan 0.000 0.584 148 R N -0.446 120.281 120.500 0.378 0.000 2.535 148 R HA 0.646 4.986 4.340 0.000 0.000 0.274 148 R C -1.266 175.114 176.300 0.134 0.000 1.090 148 R CA -0.734 55.505 56.100 0.231 0.000 0.930 148 R CB 1.463 31.826 30.300 0.106 0.000 1.223 148 R HN 0.533 nan 8.270 nan 0.000 0.441 149 L N 3.273 124.518 121.223 0.037 0.000 2.303 149 L HA 0.723 5.063 4.340 0.000 0.000 0.266 149 L C -0.657 176.201 176.870 -0.019 0.000 1.011 149 L CA -1.341 53.424 54.840 -0.125 0.000 0.818 149 L CB 2.299 44.185 42.059 -0.289 0.000 1.326 149 L HN 0.298 nan 8.230 nan 0.000 0.435 150 V N 1.838 121.679 119.914 -0.120 0.000 2.540 150 V HA 0.436 4.556 4.120 0.000 0.000 0.302 150 V C -0.667 175.327 176.094 -0.166 0.000 1.035 150 V CA -0.617 61.591 62.300 -0.153 0.000 0.873 150 V CB 1.985 33.594 31.823 -0.357 0.000 0.992 150 V HN 0.457 nan 8.190 nan 0.000 0.428 151 L N 4.533 125.723 121.223 -0.054 0.000 2.298 151 L HA 0.964 5.304 4.340 0.000 0.000 0.284 151 L C 0.015 176.892 176.870 0.011 0.000 1.013 151 L CA -0.050 54.779 54.840 -0.019 0.000 0.824 151 L CB 0.817 42.947 42.059 0.119 0.000 1.221 151 L HN 0.906 nan 8.230 nan 0.000 0.418 152 A N 4.041 126.806 122.820 -0.090 0.000 2.435 152 A HA 1.018 5.338 4.320 0.000 0.000 0.296 152 A C -1.192 176.238 177.584 -0.256 0.000 1.147 152 A CA -0.231 51.729 52.037 -0.128 0.000 0.775 152 A CB 1.599 20.463 19.000 -0.227 0.000 1.340 152 A HN 1.173 nan 8.150 nan 0.000 0.427 153 A N -0.306 122.301 122.820 -0.355 0.000 2.371 153 A HA 0.719 5.039 4.320 0.000 0.000 0.311 153 A C -1.210 176.127 177.584 -0.411 0.000 1.068 153 A CA -0.554 51.119 52.037 -0.606 0.000 0.744 153 A CB 1.463 19.951 19.000 -0.853 0.000 1.239 153 A HN 1.970 nan 8.150 nan 0.000 0.435 154 V N 4.081 123.756 119.914 -0.398 0.000 2.656 154 V HA 0.756 4.876 4.120 0.000 0.000 0.307 154 V C -2.538 173.397 176.094 -0.264 0.000 1.051 154 V CA -2.130 60.000 62.300 -0.283 0.000 0.893 154 V CB 2.604 34.278 31.823 -0.248 0.000 0.999 154 V HN 0.856 nan 8.190 nan 0.000 0.426 155 P HA 0.221 nan 4.420 nan 0.000 0.279 155 P C 0.305 177.524 177.300 -0.135 0.000 1.252 155 P CA 0.414 63.419 63.100 -0.159 0.000 0.811 155 P CB 1.307 32.928 31.700 -0.131 0.000 1.035 156 V N -1.998 117.855 119.914 -0.102 0.000 5.620 156 V HA -0.179 3.941 4.120 0.000 0.000 0.192 156 V C -1.155 174.885 176.094 -0.090 0.000 0.714 156 V CA 0.518 62.770 62.300 -0.079 0.000 0.544 156 V CB -2.485 29.298 31.823 -0.068 0.000 0.189 156 V HN 0.581 nan 8.190 nan 0.000 0.450 157 P HA -0.145 nan 4.420 nan 0.000 0.216 157 P C 1.053 178.314 177.300 -0.066 0.000 1.150 157 P CA 2.090 65.127 63.100 -0.104 0.000 0.843 157 P CB 0.164 31.792 31.700 -0.121 0.000 0.787 158 D N -0.258 120.119 120.400 -0.038 0.000 2.347 158 D HA -0.007 4.633 4.640 0.000 0.000 0.215 158 D C 1.703 178.021 176.300 0.029 0.000 0.976 158 D CA 0.700 54.704 54.000 0.006 0.000 0.884 158 D CB -0.186 40.642 40.800 0.047 0.000 0.915 158 D HN 0.440 nan 8.370 nan 0.000 0.526 159 I N -3.207 117.365 120.570 0.004 0.000 4.147 159 I HA 0.216 4.386 4.170 0.000 0.000 0.329 159 I C 0.167 176.278 176.117 -0.011 0.000 1.424 159 I CA -0.332 60.986 61.300 0.030 0.000 1.127 159 I CB 0.313 38.349 38.000 0.060 0.000 1.128 159 I HN -0.264 nan 8.210 nan 0.000 0.417 160 L N 2.925 124.117 121.223 -0.051 0.000 2.452 160 L HA 0.374 4.714 4.340 0.000 0.000 0.267 160 L C -1.878 174.934 176.870 -0.097 0.000 1.188 160 L CA -1.349 53.437 54.840 -0.089 0.000 0.821 160 L CB 0.413 42.392 42.059 -0.133 0.000 1.102 160 L HN -0.052 nan 8.230 nan 0.000 0.470 161 P HA 0.008 nan 4.420 nan 0.000 0.266 161 P C 0.778 177.966 177.300 -0.186 0.000 1.195 161 P CA -0.112 62.924 63.100 -0.108 0.000 0.768 161 P CB 0.538 32.189 31.700 -0.082 0.000 0.838 162 L N 1.824 122.999 121.223 -0.080 0.000 2.127 162 L HA -0.242 4.098 4.340 0.000 0.000 0.211 162 L C 2.384 179.187 176.870 -0.112 0.000 1.089 162 L CA 1.802 56.592 54.840 -0.083 0.000 0.757 162 L CB -1.109 40.941 42.059 -0.015 0.000 0.899 162 L HN 0.651 nan 8.230 nan 0.000 0.434 163 H N -0.216 118.832 119.070 -0.037 0.000 2.387 163 H HA -0.219 4.337 4.556 0.000 0.000 0.299 163 H C 2.284 177.568 175.328 -0.073 0.000 1.099 163 H CA 1.625 57.654 56.048 -0.031 0.000 1.315 163 H CB -0.344 29.420 29.762 0.003 0.000 1.380 163 H HN 0.059 nan 8.280 nan 0.000 0.513 164 R N 1.037 121.073 120.500 -0.773 0.000 2.066 164 R HA 0.015 4.355 4.340 0.000 0.000 0.232 164 R C 2.285 178.408 176.300 -0.295 0.000 1.131 164 R CA 1.649 57.454 56.100 -0.491 0.000 0.955 164 R CB -0.797 29.193 30.300 -0.515 0.000 0.851 164 R HN 0.511 nan 8.270 nan 0.000 0.432 165 L N 0.630 121.686 121.223 -0.278 0.000 2.083 165 L HA -0.185 4.155 4.340 0.000 0.000 0.209 165 L C 1.938 178.628 176.870 -0.299 0.000 1.083 165 L CA 1.386 56.085 54.840 -0.234 0.000 0.752 165 L CB -0.618 41.331 42.059 -0.184 0.000 0.899 165 L HN 0.251 nan 8.230 nan 0.000 0.433 166 N N -0.412 118.064 118.700 -0.373 0.000 2.120 166 N HA -0.156 4.584 4.740 0.000 0.000 0.188 166 N C 1.862 176.784 175.510 -0.979 0.000 1.024 166 N CA 1.242 53.847 53.050 -0.742 0.000 0.852 166 N CB -0.217 37.847 38.487 -0.705 0.000 1.003 166 N HN 0.204 nan 8.380 nan 0.000 0.424 167 M N 0.739 120.067 119.600 -0.452 0.000 2.144 167 M HA -0.093 4.387 4.480 0.000 0.000 0.260 167 M C 2.038 178.246 176.300 -0.154 0.000 1.067 167 M CA 1.031 56.236 55.300 -0.160 0.000 1.095 167 M CB -0.979 31.616 32.600 -0.008 0.000 1.365 167 M HN 0.141 nan 8.290 nan 0.000 0.406 168 L N -0.372 120.730 121.223 -0.201 0.000 2.141 168 L HA -0.178 4.162 4.340 0.000 0.000 0.209 168 L C 2.508 179.355 176.870 -0.039 0.000 1.094 168 L CA 1.506 56.265 54.840 -0.135 0.000 0.763 168 L CB -0.824 41.132 42.059 -0.171 0.000 0.908 168 L HN 0.401 nan 8.230 nan 0.000 0.437 169 S N -1.113 114.489 115.700 -0.163 0.000 2.496 169 S HA 0.001 4.471 4.470 0.000 0.000 0.224 169 S C 1.689 176.311 174.600 0.038 0.000 0.996 169 S CA 0.161 58.305 58.200 -0.094 0.000 0.927 169 S CB -0.265 62.824 63.200 -0.185 0.000 0.774 169 S HN 0.206 nan 8.310 nan 0.000 0.524 170 F N 2.045 121.996 119.950 0.002 0.000 2.270 170 F HA 0.407 4.934 4.527 0.000 0.000 0.295 170 F C 0.825 176.625 175.800 0.001 0.000 1.087 170 F CA -0.263 57.737 58.000 -0.001 0.000 1.365 170 F CB -0.343 38.658 39.000 0.001 0.000 1.056 170 F HN 0.249 nan 8.300 nan 0.000 0.506 171 D N -1.054 119.471 120.400 0.208 0.000 2.970 171 D HA 0.110 4.750 4.640 0.000 0.000 0.230 171 D C 0.489 176.820 176.300 0.051 0.000 1.276 171 D CA -0.130 53.939 54.000 0.115 0.000 0.910 171 D CB 2.099 42.965 40.800 0.110 0.000 1.590 171 D HN -0.113 nan 8.370 nan 0.000 0.551 172 V N 3.490 123.425 119.914 0.035 0.000 2.867 172 V HA -0.137 3.983 4.120 0.000 0.000 0.260 172 V C 1.944 177.956 176.094 -0.137 0.000 1.099 172 V CA 2.471 64.744 62.300 -0.046 0.000 1.122 172 V CB -0.191 31.616 31.823 -0.027 0.000 0.708 172 V HN 0.636 nan 8.190 nan 0.000 0.490 173 S N 0.773 116.437 115.700 -0.060 0.000 2.399 173 S HA -0.167 4.303 4.470 0.000 0.000 0.231 173 S C 1.652 176.193 174.600 -0.098 0.000 1.022 173 S CA 1.755 59.913 58.200 -0.069 0.000 0.983 173 S CB -0.455 62.740 63.200 -0.008 0.000 0.803 173 S HN 0.810 nan 8.310 nan 0.000 0.480 174 N N 0.648 119.299 118.700 -0.080 0.000 2.467 174 N HA 0.059 4.799 4.740 0.000 0.000 0.184 174 N C 1.354 176.765 175.510 -0.165 0.000 1.106 174 N CA 0.513 53.508 53.050 -0.091 0.000 0.892 174 N CB 0.168 38.625 38.487 -0.049 0.000 0.969 174 N HN 0.306 nan 8.380 nan 0.000 0.454 175 V N 1.037 120.809 119.914 -0.237 0.000 2.685 175 V HA 0.012 4.132 4.120 0.000 0.000 0.244 175 V C 2.108 177.958 176.094 -0.406 0.000 1.054 175 V CA 0.549 62.642 62.300 -0.346 0.000 1.076 175 V CB 0.026 31.575 31.823 -0.457 0.000 0.725 175 V HN 0.133 nan 8.190 nan 0.000 0.467 176 I N 1.754 122.046 120.570 -0.463 0.000 2.614 176 I HA -0.153 4.017 4.170 0.000 0.000 0.258 176 I C 2.572 178.553 176.117 -0.226 0.000 1.189 176 I CA 2.112 63.047 61.300 -0.609 0.000 1.462 176 I CB -1.615 36.089 38.000 -0.493 0.000 1.092 176 I HN 0.521 nan 8.210 nan 0.000 0.442 177 T N -1.557 112.921 114.554 -0.127 0.000 3.055 177 T HA 0.106 4.456 4.350 0.000 0.000 0.265 177 T C 1.041 175.736 174.700 -0.007 0.000 1.111 177 T CA 0.092 62.172 62.100 -0.033 0.000 1.118 177 T CB -0.347 68.496 68.868 -0.041 0.000 0.909 177 T HN 0.066 nan 8.240 nan 0.000 0.501 178 L N 1.285 122.485 121.223 -0.038 0.000 2.475 178 L HA 0.361 4.701 4.340 0.000 0.000 0.253 178 L C -2.236 174.659 176.870 0.042 0.000 1.198 178 L CA -2.566 52.247 54.840 -0.045 0.000 0.814 178 L CB -0.011 41.972 42.059 -0.126 0.000 1.134 178 L HN -0.111 nan 8.230 nan 0.000 0.478 179 P HA 0.063 nan 4.420 nan 0.000 0.267 179 P C -1.172 176.113 177.300 -0.025 0.000 1.209 179 P CA 0.536 63.595 63.100 -0.068 0.000 0.763 179 P CB 0.272 31.912 31.700 -0.101 0.000 0.816 180 H N 0.630 119.647 119.070 -0.088 0.000 2.932 180 H HA 0.668 5.224 4.556 0.000 0.000 0.307 180 H C -2.049 173.254 175.328 -0.041 0.000 1.391 180 H CA -1.014 54.984 56.048 -0.083 0.000 1.130 180 H CB 0.855 30.534 29.762 -0.138 0.000 1.836 180 H HN 0.262 nan 8.280 nan 0.000 0.522 181 V N 0.861 120.822 119.914 0.078 0.000 2.888 181 V HA 0.352 4.472 4.120 0.000 0.000 0.309 181 V C -1.293 174.912 176.094 0.185 0.000 1.114 181 V CA -0.467 61.864 62.300 0.051 0.000 0.940 181 V CB 2.296 34.137 31.823 0.030 0.000 1.021 181 V HN 0.886 nan 8.190 nan 0.000 0.426 182 Q N 3.883 123.788 119.800 0.175 0.000 2.274 182 Q HA 0.613 4.953 4.340 0.000 0.000 0.260 182 Q C -1.364 174.715 176.000 0.131 0.000 0.974 182 Q CA -0.749 55.159 55.803 0.174 0.000 0.876 182 Q CB 2.635 31.514 28.738 0.235 0.000 1.297 182 Q HN 0.615 nan 8.270 nan 0.000 0.446 183 L N 2.440 123.737 121.223 0.124 0.000 2.319 183 L HA 0.360 4.700 4.340 0.000 0.000 0.281 183 L C -1.264 175.688 176.870 0.136 0.000 1.005 183 L CA -0.306 54.605 54.840 0.119 0.000 0.828 183 L CB 1.386 43.515 42.059 0.116 0.000 1.227 183 L HN 0.488 nan 8.230 nan 0.000 0.415 184 D N 4.993 125.465 120.400 0.120 0.000 2.412 184 D HA 0.150 4.790 4.640 0.000 0.000 0.224 184 D C 1.409 177.778 176.300 0.113 0.000 1.093 184 D CA -0.366 53.701 54.000 0.112 0.000 0.850 184 D CB 0.893 41.740 40.800 0.078 0.000 1.046 184 D HN 0.670 nan 8.370 nan 0.000 0.507 185 I N 1.486 122.145 120.570 0.147 0.000 2.850 185 I HA -0.145 4.025 4.170 0.000 0.000 0.266 185 I C 1.303 177.454 176.117 0.057 0.000 1.257 185 I CA 0.915 62.289 61.300 0.125 0.000 1.465 185 I CB -0.244 37.849 38.000 0.156 0.000 1.091 185 I HN 0.193 nan 8.210 nan 0.000 0.467 186 S N -0.223 115.501 115.700 0.040 0.000 2.548 186 S HA 0.193 4.663 4.470 0.000 0.000 0.215 186 S C 1.669 176.277 174.600 0.014 0.000 0.976 186 S CA -0.369 57.835 58.200 0.008 0.000 0.908 186 S CB 0.140 63.340 63.200 -0.000 0.000 0.781 186 S HN 0.422 nan 8.310 nan 0.000 0.519 187 K N 0.519 120.938 120.400 0.033 0.000 2.362 187 K HA 0.370 4.690 4.320 0.000 0.000 0.203 187 K C -0.164 176.458 176.600 0.037 0.000 1.198 187 K CA 0.616 56.921 56.287 0.031 0.000 0.908 187 K CB 0.055 32.575 32.500 0.034 0.000 1.236 187 K HN 0.346 nan 8.250 nan 0.000 0.487 188 E N 0.227 120.459 120.200 0.052 0.000 2.214 188 E HA 0.145 4.495 4.350 0.000 0.000 0.274 188 E C 0.456 177.096 176.600 0.067 0.000 0.977 188 E CA -0.109 56.325 56.400 0.056 0.000 0.827 188 E CB 2.009 31.747 29.700 0.063 0.000 1.130 188 E HN -0.057 nan 8.360 nan 0.000 0.394 189 T N 0.860 115.452 114.554 0.064 0.000 3.031 189 T HA 0.067 4.417 4.350 0.000 0.000 0.254 189 T C 0.049 174.809 174.700 0.101 0.000 1.060 189 T CA 0.638 62.783 62.100 0.075 0.000 1.135 189 T CB 0.170 69.073 68.868 0.059 0.000 0.896 189 T HN 0.425 nan 8.240 nan 0.000 0.472 190 E N -0.534 119.724 120.200 0.095 0.000 2.430 190 E HA 0.573 4.923 4.350 0.000 0.000 0.279 190 E C -2.170 174.484 176.600 0.089 0.000 1.003 190 E CA -0.756 55.714 56.400 0.117 0.000 0.801 190 E CB 2.497 32.273 29.700 0.127 0.000 1.313 190 E HN 0.023 nan 8.360 nan 0.000 0.459 191 V N 2.987 122.957 119.914 0.093 0.000 2.888 191 V HA 0.504 4.624 4.120 0.000 0.000 0.309 191 V C -1.168 174.943 176.094 0.028 0.000 1.114 191 V CA -0.606 61.728 62.300 0.058 0.000 0.940 191 V CB 1.903 33.776 31.823 0.083 0.000 1.021 191 V HN 0.500 nan 8.190 nan 0.000 0.426 192 L N 5.154 126.359 121.223 -0.030 0.000 2.354 192 L HA 0.692 5.032 4.340 0.000 0.000 0.269 192 L C -1.015 175.862 176.870 0.011 0.000 1.005 192 L CA -0.737 54.055 54.840 -0.079 0.000 0.819 192 L CB 2.202 44.107 42.059 -0.257 0.000 1.311 192 L HN 0.385 nan 8.230 nan 0.000 0.423 193 L N 2.910 124.180 121.223 0.079 0.000 2.409 193 L HA 0.492 4.832 4.340 0.000 0.000 0.272 193 L C -0.795 176.203 176.870 0.213 0.000 0.980 193 L CA -0.473 54.464 54.840 0.162 0.000 0.826 193 L CB 2.380 44.620 42.059 0.302 0.000 1.268 193 L HN 0.679 nan 8.230 nan 0.000 0.407 194 K N 5.150 125.647 120.400 0.162 0.000 2.244 194 K HA 0.546 4.866 4.320 0.000 0.000 0.260 194 K C -1.426 175.288 176.600 0.190 0.000 0.951 194 K CA -0.681 55.715 56.287 0.181 0.000 0.826 194 K CB 1.649 34.213 32.500 0.107 0.000 1.108 194 K HN 0.385 nan 8.250 nan 0.000 0.433 195 I N 6.413 127.140 120.570 0.261 0.000 2.436 195 I HA 0.385 4.555 4.170 0.000 0.000 0.289 195 I C -2.218 174.020 176.117 0.201 0.000 1.010 195 I CA -2.809 58.593 61.300 0.169 0.000 1.098 195 I CB 1.434 39.486 38.000 0.088 0.000 1.266 195 I HN 0.637 nan 8.210 nan 0.000 0.434 196 P HA 0.119 nan 4.420 nan 0.000 0.276 196 P C -0.910 176.457 177.300 0.112 0.000 1.261 196 P CA -0.370 62.802 63.100 0.120 0.000 0.800 196 P CB 0.839 32.576 31.700 0.061 0.000 1.066 197 Y N 1.141 121.383 120.300 -0.097 0.000 2.402 197 Y HA 0.325 4.875 4.550 0.000 0.000 0.333 197 Y C -0.728 175.036 175.900 -0.227 0.000 1.076 197 Y CA 0.424 58.312 58.100 -0.353 0.000 1.299 197 Y CB 0.252 38.349 38.460 -0.604 0.000 1.197 197 Y HN 0.022 nan 8.280 nan 0.000 0.517 198 V N 6.037 125.536 119.914 -0.691 0.000 2.569 198 V HA 0.601 4.721 4.120 0.000 0.000 0.301 198 V C -0.763 175.005 176.094 -0.544 0.000 1.044 198 V CA -0.521 61.517 62.300 -0.437 0.000 0.874 198 V CB 1.473 33.178 31.823 -0.197 0.000 1.002 198 V HN 0.789 nan 8.190 nan 0.000 0.424 199 S N 5.042 120.499 115.700 -0.404 0.000 2.597 199 S HA 0.544 5.014 4.470 0.000 0.000 0.274 199 S C -2.355 172.155 174.600 -0.149 0.000 1.132 199 S CA -0.418 57.626 58.200 -0.260 0.000 0.835 199 S CB 2.167 65.193 63.200 -0.290 0.000 1.092 199 S HN 0.473 nan 8.310 nan 0.000 0.457 200 P HA 0.121 nan 4.420 nan 0.000 0.220 200 P C 0.107 177.181 177.300 -0.377 0.000 1.148 200 P CA 0.857 63.752 63.100 -0.341 0.000 0.803 200 P CB -0.174 31.223 31.700 -0.505 0.000 0.782 201 F N 0.480 120.444 119.950 0.023 0.000 2.396 201 F HA 0.079 4.606 4.527 0.000 0.000 0.343 201 F C 2.029 177.901 175.800 0.120 0.000 1.104 201 F CA -0.897 57.138 58.000 0.059 0.000 1.161 201 F CB 0.978 40.014 39.000 0.059 0.000 1.146 201 F HN -0.320 nan 8.300 nan 0.000 0.522 202 V N -0.196 119.850 119.914 0.221 0.000 2.913 202 V HA -0.036 4.084 4.120 0.000 0.000 0.260 202 V C 0.334 176.390 176.094 -0.064 0.000 1.098 202 V CA 1.310 63.675 62.300 0.109 0.000 1.121 202 V CB -0.913 30.930 31.823 0.034 0.000 0.714 202 V HN 0.837 nan 8.190 nan 0.000 0.487 203 Q N -1.544 118.233 119.800 -0.039 0.000 2.534 203 Q HA 0.397 4.737 4.340 0.000 0.000 0.290 203 Q C -1.800 174.167 176.000 -0.054 0.000 0.991 203 Q CA -0.882 54.726 55.803 -0.325 0.000 0.783 203 Q CB 2.473 31.060 28.738 -0.252 0.000 1.470 203 Q HN 0.433 nan 8.270 nan 0.000 0.406 204 Y N 1.533 121.673 120.300 -0.267 0.000 2.377 204 Y HA 0.045 4.595 4.550 0.000 0.000 0.330 204 Y C -0.159 175.742 175.900 0.000 0.000 1.108 204 Y CA -0.037 58.053 58.100 -0.016 0.000 1.308 204 Y CB 0.694 39.206 38.460 0.087 0.000 1.216 204 Y HN 0.477 nan 8.280 nan 0.000 0.518 205 D N 6.726 126.631 120.400 -0.825 0.000 2.383 205 D HA 0.026 4.666 4.640 0.000 0.000 0.245 205 D C 0.686 176.590 176.300 -0.661 0.000 1.263 205 D CA 0.415 54.050 54.000 -0.608 0.000 0.936 205 D CB 0.398 40.882 40.800 -0.528 0.000 1.053 205 D HN 0.865 nan 8.370 nan 0.000 0.507 206 L N 3.156 124.275 121.223 -0.174 0.000 2.376 206 L HA -0.103 4.237 4.340 0.000 0.000 0.219 206 L C 2.156 179.055 176.870 0.049 0.000 1.133 206 L CA 0.252 55.148 54.840 0.094 0.000 0.816 206 L CB 0.093 42.306 42.059 0.255 0.000 0.933 206 L HN 0.307 nan 8.230 nan 0.000 0.449 207 V N -0.991 118.911 119.914 -0.019 0.000 2.379 207 V HA -0.151 3.969 4.120 0.000 0.000 0.243 207 V C 2.382 178.468 176.094 -0.014 0.000 1.035 207 V CA 2.128 64.428 62.300 -0.000 0.000 1.035 207 V CB -0.429 31.391 31.823 -0.005 0.000 0.673 207 V HN 0.613 nan 8.190 nan 0.000 0.457 208 T N -4.166 110.353 114.554 -0.060 0.000 3.040 208 T HA 0.119 4.469 4.350 0.000 0.000 0.250 208 T C 0.957 175.653 174.700 -0.006 0.000 1.058 208 T CA 0.060 62.142 62.100 -0.031 0.000 0.988 208 T CB 0.009 68.852 68.868 -0.041 0.000 0.993 208 T HN 0.431 nan 8.240 nan 0.000 0.519 209 K N -0.020 120.329 120.400 -0.084 0.000 3.349 209 K HA -0.186 4.134 4.320 0.000 0.000 0.310 209 K C -0.415 176.190 176.600 0.009 0.000 1.267 209 K CA 0.528 56.804 56.287 -0.018 0.000 0.920 209 K CB -2.270 30.334 32.500 0.173 0.000 1.240 209 K HN 0.527 nan 8.250 nan 0.000 0.453 210 F N 3.126 122.919 119.950 -0.262 0.000 2.490 210 F HA 0.110 4.637 4.527 0.000 0.000 0.357 210 F C 0.467 176.114 175.800 -0.255 0.000 1.166 210 F CA 0.842 58.711 58.000 -0.219 0.000 1.116 210 F CB 0.115 38.971 39.000 -0.240 0.000 1.171 210 F HN 0.173 nan 8.300 nan 0.000 0.576 211 T N 6.023 120.323 114.554 -0.423 0.000 0.709 211 T HA -0.115 4.235 4.350 0.000 0.000 0.756 211 T C -2.690 172.113 174.700 0.171 0.000 0.989 211 T CA -0.663 61.276 62.100 -0.269 0.000 3.990 211 T CB -0.505 67.920 68.868 -0.738 0.000 2.255 211 T HN 0.431 nan 8.240 nan 0.000 0.391 212 P HA 0.130 nan 4.420 nan 0.000 0.267 212 P C 0.642 177.969 177.300 0.044 0.000 1.205 212 P CA -0.157 62.976 63.100 0.056 0.000 0.765 212 P CB 0.275 31.927 31.700 -0.081 0.000 0.828 213 W N 3.802 125.072 121.300 -0.050 0.000 2.905 213 W HA 0.475 5.135 4.660 0.000 0.000 0.251 213 W C -0.286 176.119 176.519 -0.190 0.000 1.305 213 W CA 0.412 57.663 57.345 -0.157 0.000 1.465 213 W CB -0.037 29.234 29.460 -0.315 0.000 1.122 213 W HN 0.487 nan 8.180 nan 0.000 0.659 214 A N 0.358 122.934 122.820 -0.407 0.000 2.540 214 A HA 0.812 5.132 4.320 0.000 0.000 0.291 214 A C -1.591 175.759 177.584 -0.390 0.000 1.083 214 A CA -0.668 51.150 52.037 -0.365 0.000 0.650 214 A CB 0.312 19.090 19.000 -0.370 0.000 1.292 214 A HN 0.796 nan 8.150 nan 0.000 0.435 215 A N -0.245 122.349 122.820 -0.377 0.000 2.486 215 A HA 0.795 5.115 4.320 0.000 0.000 0.300 215 A C -1.546 175.795 177.584 -0.406 0.000 1.048 215 A CA -0.365 51.497 52.037 -0.291 0.000 0.696 215 A CB 0.764 19.647 19.000 -0.194 0.000 1.278 215 A HN 1.025 nan 8.150 nan 0.000 0.405 216 F N 1.404 121.130 119.950 -0.373 0.000 2.421 216 F HA 0.664 5.191 4.527 0.000 0.000 0.337 216 F C 0.203 175.910 175.800 -0.155 0.000 1.105 216 F CA -0.316 57.436 58.000 -0.413 0.000 1.049 216 F CB 1.869 40.284 39.000 -0.974 0.000 1.139 216 F HN 0.605 nan 8.300 nan 0.000 0.479 217 L N 1.484 122.653 121.223 -0.089 0.000 2.388 217 L HA 1.045 5.385 4.340 0.000 0.000 0.264 217 L C -1.084 175.460 176.870 -0.544 0.000 0.998 217 L CA -1.148 53.514 54.840 -0.296 0.000 0.817 217 L CB 2.068 43.937 42.059 -0.317 0.000 1.338 217 L HN 0.555 nan 8.230 nan 0.000 0.414 218 A N 0.681 122.933 122.820 -0.946 0.000 2.335 218 A HA 0.836 5.156 4.320 0.000 0.000 0.304 218 A C -1.381 175.986 177.584 -0.362 0.000 1.118 218 A CA -0.355 51.209 52.037 -0.788 0.000 0.757 218 A CB 0.597 18.848 19.000 -1.249 0.000 1.188 218 A HN 0.802 nan 8.150 nan 0.000 0.460 219 H N 0.383 119.179 119.070 -0.456 0.000 2.679 219 H HA 0.507 5.063 4.556 0.000 0.000 0.367 219 H C -0.298 174.827 175.328 -0.338 0.000 1.162 219 H CA -1.049 54.785 56.048 -0.357 0.000 1.181 219 H CB 1.762 31.359 29.762 -0.274 0.000 1.693 219 H HN 0.364 nan 8.280 nan 0.000 0.538 220 V N 3.468 123.265 119.914 -0.194 0.000 2.521 220 V HA -0.106 4.014 4.120 0.000 0.000 0.286 220 V C 0.613 176.730 176.094 0.040 0.000 1.034 220 V CA 0.338 62.526 62.300 -0.187 0.000 1.045 220 V CB 0.160 31.926 31.823 -0.095 0.000 0.974 220 V HN 0.717 nan 8.190 nan 0.000 0.480 221 Y N 4.881 125.128 120.300 -0.087 0.000 2.353 221 Y HA 0.523 5.073 4.550 0.000 0.000 0.294 221 Y C 0.900 176.813 175.900 0.021 0.000 1.135 221 Y CA 0.275 58.354 58.100 -0.036 0.000 1.176 221 Y CB 0.260 38.691 38.460 -0.048 0.000 1.124 221 Y HN 0.569 nan 8.280 nan 0.000 0.537 222 A N 2.293 125.194 122.820 0.136 0.000 2.359 222 A HA 0.584 4.904 4.320 0.000 0.000 0.303 222 A C -2.737 174.982 177.584 0.226 0.000 1.066 222 A CA -1.727 50.356 52.037 0.076 0.000 0.730 222 A CB 0.803 19.782 19.000 -0.035 0.000 1.211 222 A HN 0.023 nan 8.150 nan 0.000 0.439 223 P HA 0.061 nan 4.420 nan 0.000 0.267 223 P C -0.076 177.358 177.300 0.223 0.000 1.201 223 P CA -0.137 63.137 63.100 0.290 0.000 0.775 223 P CB 0.463 32.262 31.700 0.164 0.000 0.854 224 L N 2.778 124.062 121.223 0.102 0.000 2.534 224 L HA 0.119 4.459 4.340 0.000 0.000 0.271 224 L C 0.094 176.864 176.870 -0.166 0.000 1.178 224 L CA 0.546 55.172 54.840 -0.357 0.000 0.907 224 L CB -1.175 40.314 42.059 -0.950 0.000 1.164 224 L HN 0.304 nan 8.230 nan 0.000 0.482 225 N N 3.151 121.777 118.700 -0.124 0.000 2.518 225 N HA 0.527 5.267 4.740 0.000 0.000 0.254 225 N C -1.203 174.266 175.510 -0.069 0.000 0.979 225 N CA -0.063 52.949 53.050 -0.065 0.000 0.930 225 N CB 0.954 39.427 38.487 -0.022 0.000 1.152 225 N HN 0.782 nan 8.380 nan 0.000 0.505 226 T N 0.346 114.865 114.554 -0.059 0.000 2.896 226 T HA 0.513 4.863 4.350 0.000 0.000 0.297 226 T C -1.656 173.036 174.700 -0.013 0.000 1.108 226 T CA -1.212 60.868 62.100 -0.034 0.000 1.004 226 T CB 1.628 70.466 68.868 -0.051 0.000 1.159 226 T HN 0.188 nan 8.240 nan 0.000 0.499 227 P HA 0.031 nan 4.420 nan 0.000 0.218 227 P C 0.419 177.717 177.300 -0.003 0.000 1.148 227 P CA 0.619 63.718 63.100 -0.001 0.000 0.822 227 P CB 0.005 31.704 31.700 -0.003 0.000 0.784 228 S N -1.531 114.169 115.700 -0.000 0.000 2.667 228 S HA 0.696 5.166 4.470 0.000 0.000 0.292 228 S C -0.410 174.186 174.600 -0.007 0.000 1.126 228 S CA -0.866 57.332 58.200 -0.002 0.000 0.881 228 S CB 1.484 64.685 63.200 0.002 0.000 1.132 228 S HN 0.253 nan 8.310 nan 0.000 0.492 229 A N 0.305 123.121 122.820 -0.007 0.000 2.565 229 A HA 0.573 4.893 4.320 0.000 0.000 0.237 229 A C 0.449 178.024 177.584 -0.016 0.000 1.053 229 A CA 0.475 52.505 52.037 -0.013 0.000 0.755 229 A CB -0.917 18.081 19.000 -0.004 0.000 0.980 229 A HN 1.802 nan 8.150 nan 0.000 0.506 230 A N 1.623 124.419 122.820 -0.039 0.000 2.602 230 A HA 0.878 5.198 4.320 0.000 0.000 0.290 230 A C -0.270 177.269 177.584 -0.076 0.000 1.114 230 A CA 0.104 52.114 52.037 -0.045 0.000 0.683 230 A CB 0.994 19.960 19.000 -0.057 0.000 1.281 230 A HN 2.382 nan 8.150 nan 0.000 0.416 231 S N -0.503 115.163 115.700 -0.058 0.000 2.556 231 S HA 0.851 5.321 4.470 0.000 0.000 0.271 231 S C -1.258 173.323 174.600 -0.032 0.000 1.135 231 S CA -0.639 57.528 58.200 -0.055 0.000 0.858 231 S CB 1.164 64.372 63.200 0.015 0.000 1.114 231 S HN 0.903 nan 8.310 nan 0.000 0.468 232 L N 1.201 122.421 121.223 -0.005 0.000 2.371 232 L HA 0.572 4.912 4.340 0.000 0.000 0.262 232 L C -0.747 176.240 176.870 0.196 0.000 1.006 232 L CA -0.960 53.923 54.840 0.071 0.000 0.818 232 L CB 2.229 44.304 42.059 0.027 0.000 1.354 232 L HN 0.599 nan 8.230 nan 0.000 0.415 233 Q N 1.745 121.657 119.800 0.188 0.000 2.256 233 Q HA 0.395 4.735 4.340 0.000 0.000 0.254 233 Q C -0.843 175.324 176.000 0.279 0.000 0.916 233 Q CA -0.429 55.502 55.803 0.214 0.000 0.932 233 Q CB 2.345 31.176 28.738 0.154 0.000 1.207 233 Q HN 0.292 nan 8.270 nan 0.000 0.426 234 V N 4.310 124.426 119.914 0.335 0.000 2.328 234 V HA 0.255 4.375 4.120 0.000 0.000 0.278 234 V C -0.141 176.145 176.094 0.320 0.000 1.021 234 V CA -0.787 61.731 62.300 0.363 0.000 0.838 234 V CB 1.019 33.085 31.823 0.405 0.000 0.999 234 V HN 0.584 nan 8.190 nan 0.000 0.447 235 N N 3.284 122.123 118.700 0.232 0.000 2.487 235 N HA 0.624 5.364 4.740 0.000 0.000 0.292 235 N C -0.697 174.797 175.510 -0.026 0.000 1.108 235 N CA -0.341 52.746 53.050 0.063 0.000 0.956 235 N CB 2.282 40.899 38.487 0.217 0.000 1.176 235 N HN 0.362 nan 8.380 nan 0.000 0.484 236 V N 2.313 121.988 119.914 -0.398 0.000 2.487 236 V HA 0.501 4.621 4.120 0.000 0.000 0.298 236 V C -0.760 174.936 176.094 -0.663 0.000 1.028 236 V CA -0.649 61.398 62.300 -0.422 0.000 0.860 236 V CB 0.790 32.265 31.823 -0.579 0.000 0.991 236 V HN 0.454 nan 8.190 nan 0.000 0.427 237 F N 2.496 122.185 119.950 -0.434 0.000 2.508 237 F HA 0.875 5.402 4.527 0.000 0.000 0.325 237 F C 0.355 175.812 175.800 -0.571 0.000 1.090 237 F CA -0.293 57.431 58.000 -0.461 0.000 0.945 237 F CB 2.234 40.949 39.000 -0.476 0.000 1.156 237 F HN 0.631 nan 8.300 nan 0.000 0.463 238 A N 2.511 125.118 122.820 -0.356 0.000 2.587 238 A HA 0.802 5.122 4.320 0.000 0.000 0.293 238 A C -1.620 175.850 177.584 -0.190 0.000 1.087 238 A CA -0.542 51.212 52.037 -0.472 0.000 0.692 238 A CB 1.747 20.097 19.000 -1.083 0.000 1.291 238 A HN 0.915 nan 8.150 nan 0.000 0.407 239 H N -0.689 118.247 119.070 -0.223 0.000 3.042 239 H HA 0.630 5.186 4.556 0.000 0.000 0.346 239 H C -1.911 173.373 175.328 -0.073 0.000 1.294 239 H CA -0.820 55.125 56.048 -0.172 0.000 1.141 239 H CB 0.728 30.478 29.762 -0.019 0.000 1.872 239 H HN 0.455 nan 8.280 nan 0.000 0.541 240 F N 0.510 120.614 119.950 0.257 0.000 2.378 240 F HA 0.497 5.024 4.527 0.000 0.000 0.325 240 F C 0.619 176.577 175.800 0.264 0.000 1.097 240 F CA -0.264 57.891 58.000 0.258 0.000 1.079 240 F CB 1.557 40.755 39.000 0.329 0.000 1.240 240 F HN 0.500 nan 8.300 nan 0.000 0.519 241 E N -0.534 119.934 120.200 0.446 0.000 2.445 241 E HA 0.156 4.506 4.350 0.000 0.000 0.279 241 E C -1.567 175.161 176.600 0.212 0.000 1.018 241 E CA -0.919 55.658 56.400 0.296 0.000 0.816 241 E CB 1.757 31.606 29.700 0.248 0.000 1.356 241 E HN 0.510 nan 8.360 nan 0.000 0.462 242 D N 0.884 121.369 120.400 0.142 0.000 2.686 242 D HA -0.198 4.442 4.640 0.000 0.000 0.235 242 D C -0.440 175.887 176.300 0.045 0.000 1.160 242 D CA 0.950 54.998 54.000 0.081 0.000 0.645 242 D CB -1.375 39.468 40.800 0.072 0.000 1.039 242 D HN 0.327 nan 8.370 nan 0.000 0.423 243 I N 0.260 120.867 120.570 0.062 0.000 2.556 243 I HA 0.027 4.197 4.170 0.000 0.000 0.284 243 I C 1.017 177.112 176.117 -0.037 0.000 1.114 243 I CA 0.554 61.869 61.300 0.025 0.000 1.418 243 I CB 0.598 38.635 38.000 0.061 0.000 1.394 243 I HN -0.224 nan 8.210 nan 0.000 0.552 244 K N 7.122 127.467 120.400 -0.092 0.000 2.463 244 K HA 0.583 4.903 4.320 0.000 0.000 0.255 244 K C -1.159 175.366 176.600 -0.125 0.000 0.942 244 K CA -0.626 55.592 56.287 -0.115 0.000 0.814 244 K CB 2.107 34.516 32.500 -0.153 0.000 1.122 244 K HN 0.433 nan 8.250 nan 0.000 0.425 245 L N 1.424 122.557 121.223 -0.150 0.000 2.399 245 L HA 0.459 4.799 4.340 0.000 0.000 0.265 245 L C 1.182 178.018 176.870 -0.056 0.000 1.089 245 L CA -0.479 54.209 54.840 -0.254 0.000 0.802 245 L CB 1.164 42.861 42.059 -0.604 0.000 1.180 245 L HN 0.796 nan 8.230 nan 0.000 0.454 246 G N 0.200 109.035 108.800 0.058 0.000 2.735 246 G HA2 0.198 4.158 3.960 0.000 0.000 0.192 246 G HA3 0.198 4.158 3.960 0.000 0.000 0.192 246 G C -1.168 173.978 174.900 0.411 0.000 1.547 246 G CA -0.168 45.076 45.100 0.240 0.000 1.080 246 G HN 0.345 nan 8.290 nan 0.000 0.569 247 F N 0.501 120.581 119.950 0.217 0.000 2.492 247 F HA 0.555 5.082 4.527 0.000 0.000 0.327 247 F C -2.079 173.755 175.800 0.057 0.000 1.079 247 F CA -2.259 55.820 58.000 0.132 0.000 0.967 247 F CB 2.344 41.380 39.000 0.060 0.000 1.169 247 F HN 0.069 nan 8.300 nan 0.000 0.472 248 P HA 0.113 nan 4.420 nan 0.000 0.263 248 P C -0.918 176.400 177.300 0.030 0.000 1.195 248 P CA 0.419 63.368 63.100 -0.252 0.000 0.762 248 P CB 0.835 32.299 31.700 -0.392 0.000 0.799 249 T N 0.538 115.076 114.554 -0.025 0.000 2.821 249 T HA 0.367 4.717 4.350 0.000 0.000 0.306 249 T C 0.776 175.465 174.700 -0.018 0.000 1.313 249 T CA -0.277 61.842 62.100 0.033 0.000 1.012 249 T CB 0.716 69.632 68.868 0.079 0.000 1.298 249 T HN 0.185 nan 8.240 nan 0.000 0.502 250 S N 1.001 116.698 115.700 -0.004 0.000 2.556 250 S HA 0.483 4.953 4.470 0.000 0.000 0.216 250 S C 1.037 175.637 174.600 0.000 0.000 0.970 250 S CA 0.132 58.324 58.200 -0.013 0.000 0.912 250 S CB -0.184 63.009 63.200 -0.013 0.000 0.790 250 S HN 1.035 nan 8.310 nan 0.000 0.504 251 A N 2.703 125.531 122.820 0.013 0.000 2.498 251 A HA 0.435 4.755 4.320 0.000 0.000 0.239 251 A C 0.434 178.034 177.584 0.027 0.000 1.068 251 A CA -0.283 51.766 52.037 0.020 0.000 0.766 251 A CB -0.219 18.797 19.000 0.026 0.000 1.003 251 A HN 0.393 nan 8.150 nan 0.000 0.497 252 I N 2.505 123.092 120.570 0.028 0.000 2.588 252 I HA 0.038 4.208 4.170 0.000 0.000 0.283 252 I C 0.481 176.631 176.117 0.056 0.000 1.119 252 I CA -0.041 61.280 61.300 0.036 0.000 1.419 252 I CB 1.006 39.024 38.000 0.030 0.000 1.394 252 I HN 0.311 nan 8.210 nan 0.000 0.562 253 V N 7.154 127.110 119.914 0.071 0.000 2.403 253 V HA 0.126 4.246 4.120 0.000 0.000 0.265 253 V C 0.986 177.138 176.094 0.096 0.000 1.034 253 V CA -0.608 61.753 62.300 0.103 0.000 1.036 253 V CB 0.470 32.363 31.823 0.117 0.000 1.032 253 V HN 0.896 nan 8.190 nan 0.000 0.478 254 A N 6.413 129.293 122.820 0.099 0.000 2.531 254 A HA 0.221 4.541 4.320 0.000 0.000 0.236 254 A C 0.671 178.316 177.584 0.103 0.000 1.062 254 A CA -0.116 51.975 52.037 0.089 0.000 0.760 254 A CB 0.111 19.162 19.000 0.085 0.000 0.995 254 A HN 0.762 nan 8.150 nan 0.000 0.501 255 Q N 0.000 119.848 119.800 0.081 0.000 2.315 255 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 255 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 255 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481