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 3ad9_1_C DATA FIRST_RESID 6 DATA SEQUENCE QLRRSPAAHL AAAMEAAEVA GERAVTLREV AFTTQLGLRA VPGSTGHAAL DATA SEQUENCE AAATGVGLPA AVGEVAGDVS GTAVLWLGPD EFLLAAEENP ALLDTLQGAL DATA SEQUENCE GQEPGQVLDL SANRSVLQLE GPAAALVLRK SCPADLHPRE FGVNRAITTS DATA SEQUENCE LANIPVLLWR TGEQSWRILP RASFTEHTVH WLIDAMSEFS AAEVA 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 6 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 6 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 7 L N -2.358 118.851 121.223 -0.024 0.000 3.704 7 L HA -0.280 4.060 4.340 -0.000 0.000 0.396 7 L C 0.181 177.035 176.870 -0.028 0.000 0.713 7 L CA 2.041 56.861 54.840 -0.033 0.000 2.823 7 L CB -1.178 40.850 42.059 -0.053 0.000 0.891 7 L HN 1.003 nan 8.230 nan 0.000 0.687 8 R N -0.199 120.285 120.500 -0.027 0.000 2.739 8 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 8 R C -0.855 175.556 176.300 0.185 0.000 1.010 8 R CA -1.080 55.046 56.100 0.042 0.000 0.897 8 R CB 1.944 32.226 30.300 -0.029 0.000 1.236 8 R HN 0.014 nan 8.270 nan 0.000 0.466 9 R N 0.970 121.628 120.500 0.264 0.000 2.532 9 R HA 0.278 4.618 4.340 -0.000 0.000 0.297 9 R C -0.686 175.754 176.300 0.232 0.000 0.984 9 R CA -0.708 55.557 56.100 0.275 0.000 0.884 9 R CB 2.482 32.860 30.300 0.130 0.000 1.182 9 R HN 0.931 nan 8.270 nan 0.000 0.442 10 S N 2.454 118.193 115.700 0.065 0.000 2.585 10 S HA 0.181 4.651 4.470 -0.000 0.000 0.273 10 S C -1.549 173.023 174.600 -0.047 0.000 1.339 10 S CA -0.987 57.072 58.200 -0.236 0.000 1.028 10 S CB 0.990 63.791 63.200 -0.664 0.000 0.906 10 S HN 0.433 nan 8.310 nan 0.000 0.528 11 P HA 0.111 nan 4.420 nan 0.000 0.226 11 P C 0.644 178.020 177.300 0.126 0.000 1.153 11 P CA 0.948 64.079 63.100 0.051 0.000 0.777 11 P CB -0.158 31.568 31.700 0.045 0.000 0.794 12 A N -0.738 122.115 122.820 0.055 0.000 2.465 12 A HA 0.553 4.873 4.320 -0.000 0.000 0.255 12 A C 2.008 179.611 177.584 0.031 0.000 1.274 12 A CA 0.472 52.528 52.037 0.031 0.000 0.920 12 A CB -0.604 18.371 19.000 -0.042 0.000 1.033 12 A HN 0.130 nan 8.150 nan 0.000 0.516 13 A N 0.581 123.468 122.820 0.112 0.000 1.969 13 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 13 A C 1.903 179.552 177.584 0.109 0.000 1.169 13 A CA 1.459 53.537 52.037 0.068 0.000 0.635 13 A CB -0.866 18.172 19.000 0.064 0.000 0.810 13 A HN 0.830 nan 8.150 nan 0.000 0.445 14 H N -0.612 118.458 119.070 0.001 0.000 2.560 14 H HA 0.074 4.630 4.556 0.000 0.000 0.283 14 H C 1.067 176.404 175.328 0.014 0.000 1.028 14 H CA 1.223 57.278 56.048 0.011 0.000 1.221 14 H CB -0.479 29.292 29.762 0.014 0.000 1.363 14 H HN 0.461 nan 8.280 nan 0.000 0.594 15 L N 0.004 121.046 121.223 -0.302 0.000 2.808 15 L HA 0.377 4.717 4.340 -0.000 0.000 0.246 15 L C 2.432 179.232 176.870 -0.118 0.000 1.153 15 L CA 0.315 54.983 54.840 -0.287 0.000 0.956 15 L CB 0.251 42.061 42.059 -0.415 0.000 1.270 15 L HN 0.215 nan 8.230 nan 0.000 0.528 16 A N 0.824 123.603 122.820 -0.067 0.000 1.908 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 16 A C 2.485 180.056 177.584 -0.022 0.000 1.181 16 A CA 2.092 54.109 52.037 -0.034 0.000 0.627 16 A CB -0.357 18.638 19.000 -0.009 0.000 0.818 16 A HN 0.389 nan 8.150 nan 0.000 0.445 17 A N -0.532 122.279 122.820 -0.015 0.000 1.930 17 A HA 0.312 4.632 4.320 -0.000 0.000 0.215 17 A C 2.460 180.038 177.584 -0.010 0.000 1.176 17 A CA 1.648 53.681 52.037 -0.007 0.000 0.632 17 A CB -0.878 18.124 19.000 0.003 0.000 0.819 17 A HN 1.020 nan 8.150 nan 0.000 0.445 18 A N -0.345 122.466 122.820 -0.016 0.000 1.972 18 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 18 A C 2.217 179.795 177.584 -0.010 0.000 1.169 18 A CA 1.721 53.752 52.037 -0.008 0.000 0.635 18 A CB -0.529 18.474 19.000 0.005 0.000 0.810 18 A HN 0.534 nan 8.150 nan 0.000 0.446 19 M N -1.380 118.209 119.600 -0.019 0.000 2.200 19 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 19 M C 2.171 178.465 176.300 -0.009 0.000 1.066 19 M CA 1.643 56.935 55.300 -0.014 0.000 1.127 19 M CB -0.318 32.270 32.600 -0.021 0.000 1.379 19 M HN 0.583 nan 8.290 nan 0.000 0.420 20 E N 0.774 120.968 120.200 -0.010 0.000 2.106 20 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 20 E C 1.917 178.514 176.600 -0.005 0.000 0.984 20 E CA 1.147 57.543 56.400 -0.006 0.000 0.806 20 E CB 0.082 29.778 29.700 -0.005 0.000 0.750 20 E HN 0.464 nan 8.360 nan 0.000 0.458 21 A N 0.729 123.545 122.820 -0.006 0.000 2.121 21 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 21 A C 2.179 179.758 177.584 -0.008 0.000 1.154 21 A CA 1.199 53.232 52.037 -0.007 0.000 0.679 21 A CB -0.337 18.658 19.000 -0.008 0.000 0.795 21 A HN 0.345 nan 8.150 nan 0.000 0.458 22 A N -0.191 122.624 122.820 -0.008 0.000 2.209 22 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 22 A C 0.977 178.561 177.584 0.001 0.000 1.158 22 A CA 0.525 52.558 52.037 -0.007 0.000 0.742 22 A CB -0.436 18.559 19.000 -0.008 0.000 0.790 22 A HN 0.655 nan 8.150 nan 0.000 0.472 23 E N 0.485 120.685 120.200 0.001 0.000 2.568 23 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 23 E C -0.927 175.680 176.600 0.011 0.000 0.961 23 E CA 0.000 56.403 56.400 0.004 0.000 0.945 23 E CB 0.417 30.117 29.700 0.000 0.000 0.924 23 E HN 0.152 nan 8.360 nan 0.000 0.467 24 V N 3.198 123.123 119.914 0.018 0.000 2.667 24 V HA 0.673 4.793 4.120 -0.000 0.000 0.308 24 V C 0.209 176.313 176.094 0.016 0.000 1.048 24 V CA -0.369 61.949 62.300 0.030 0.000 0.928 24 V CB 1.399 33.264 31.823 0.071 0.000 1.004 24 V HN 0.852 nan 8.190 nan 0.000 0.444 25 A N 2.217 125.048 122.820 0.017 0.000 2.313 25 A HA 1.033 5.353 4.320 -0.000 0.000 0.323 25 A C 0.439 178.030 177.584 0.012 0.000 1.133 25 A CA 0.008 52.051 52.037 0.009 0.000 0.847 25 A CB 1.222 20.226 19.000 0.006 0.000 1.308 25 A HN 2.245 nan 8.150 nan 0.000 0.475 26 G N -0.407 108.396 108.800 0.005 0.000 2.660 26 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 26 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 26 G C 0.402 175.303 174.900 0.001 0.000 1.345 26 G CA 0.289 45.393 45.100 0.006 0.000 0.877 26 G HN 0.801 nan 8.290 nan 0.000 0.549 27 E N 0.276 120.478 120.200 0.004 0.000 2.219 27 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 27 E C 1.893 178.485 176.600 -0.014 0.000 0.998 27 E CA 1.350 57.749 56.400 -0.002 0.000 0.818 27 E CB -0.050 29.654 29.700 0.006 0.000 0.741 27 E HN 0.411 nan 8.360 nan 0.000 0.477 28 R N 0.144 120.642 120.500 -0.002 0.000 2.767 28 R HA 0.317 4.657 4.340 -0.000 0.000 0.377 28 R C -0.360 175.910 176.300 -0.049 0.000 1.151 28 R CA -0.384 55.694 56.100 -0.037 0.000 1.046 28 R CB 1.121 31.463 30.300 0.069 0.000 1.404 28 R HN -0.051 nan 8.270 nan 0.000 0.580 29 A N 0.819 123.616 122.820 -0.039 0.000 2.483 29 A HA 0.363 4.683 4.320 -0.000 0.000 0.238 29 A C -0.044 177.502 177.584 -0.063 0.000 1.070 29 A CA 0.022 52.041 52.037 -0.029 0.000 0.770 29 A CB 0.791 19.779 19.000 -0.021 0.000 1.008 29 A HN 0.194 nan 8.150 nan 0.000 0.497 30 V N 1.900 121.790 119.914 -0.039 0.000 3.000 30 V HA 0.737 4.857 4.120 -0.000 0.000 0.300 30 V C -0.301 175.785 176.094 -0.014 0.000 1.251 30 V CA 0.363 62.636 62.300 -0.046 0.000 0.972 30 V CB 2.394 34.162 31.823 -0.092 0.000 1.065 30 V HN 1.715 nan 8.190 nan 0.000 0.431 31 T N 3.902 118.450 114.554 -0.009 0.000 2.916 31 T HA 0.859 5.209 4.350 -0.000 0.000 0.292 31 T C -1.401 173.302 174.700 0.004 0.000 1.055 31 T CA -0.761 61.337 62.100 -0.002 0.000 1.009 31 T CB 1.730 70.594 68.868 -0.005 0.000 1.118 31 T HN 1.270 nan 8.240 nan 0.000 0.497 32 L N 1.741 122.966 121.223 0.003 0.000 2.470 32 L HA 0.804 5.143 4.340 -0.000 0.000 0.268 32 L C -0.759 176.111 176.870 -0.001 0.000 0.964 32 L CA -0.489 54.356 54.840 0.008 0.000 0.839 32 L CB 1.766 43.832 42.059 0.012 0.000 1.276 32 L HN 1.121 nan 8.230 nan 0.000 0.403 33 R N 2.220 122.718 120.500 -0.003 0.000 2.781 33 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 33 R C -1.246 175.045 176.300 -0.016 0.000 1.025 33 R CA -0.967 55.125 56.100 -0.013 0.000 0.914 33 R CB 1.523 31.814 30.300 -0.014 0.000 1.236 33 R HN 0.565 nan 8.270 nan 0.000 0.465 34 E N 1.166 121.348 120.200 -0.029 0.000 2.301 34 E HA 0.279 4.629 4.350 -0.000 0.000 0.275 34 E C -1.006 175.566 176.600 -0.046 0.000 1.030 34 E CA -0.806 55.569 56.400 -0.041 0.000 0.852 34 E CB 1.542 31.201 29.700 -0.068 0.000 1.060 34 E HN 0.366 nan 8.360 nan 0.000 0.401 35 V N 3.575 123.465 119.914 -0.040 0.000 2.350 35 V HA 0.511 4.631 4.120 -0.000 0.000 0.276 35 V C 0.038 176.088 176.094 -0.073 0.000 1.028 35 V CA -0.510 61.768 62.300 -0.037 0.000 0.860 35 V CB 0.700 32.517 31.823 -0.011 0.000 0.990 35 V HN 0.745 nan 8.190 nan 0.000 0.453 36 A N 3.786 126.534 122.820 -0.120 0.000 2.325 36 A HA 0.860 5.180 4.320 -0.000 0.000 0.333 36 A C -0.118 177.365 177.584 -0.168 0.000 1.155 36 A CA -0.472 51.361 52.037 -0.339 0.000 0.814 36 A CB 0.243 18.873 19.000 -0.618 0.000 1.206 36 A HN 0.935 nan 8.150 nan 0.000 0.482 37 F N -0.040 119.937 119.950 0.045 0.000 3.074 37 F HA -0.232 4.295 4.527 -0.000 0.000 0.289 37 F C 1.376 177.203 175.800 0.044 0.000 0.863 37 F CA 0.844 58.868 58.000 0.041 0.000 1.121 37 F CB -2.774 36.246 39.000 0.033 0.000 1.169 37 F HN 0.798 nan 8.300 nan 0.000 0.570 38 T N -3.285 111.371 114.554 0.169 0.000 2.754 38 T HA 0.505 4.855 4.350 -0.000 0.000 0.286 38 T C 0.619 175.398 174.700 0.132 0.000 0.997 38 T CA -0.248 61.936 62.100 0.139 0.000 0.982 38 T CB 1.373 70.312 68.868 0.119 0.000 1.027 38 T HN 0.150 nan 8.240 nan 0.000 0.529 39 T N 2.193 116.812 114.554 0.109 0.000 2.767 39 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 39 T C -0.366 174.386 174.700 0.086 0.000 0.963 39 T CA -0.516 61.637 62.100 0.089 0.000 1.019 39 T CB 0.683 69.593 68.868 0.070 0.000 0.923 39 T HN 0.589 nan 8.240 nan 0.000 0.468 40 Q N 2.892 122.738 119.800 0.077 0.000 2.304 40 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 40 Q C -1.261 174.770 176.000 0.051 0.000 1.035 40 Q CA -0.632 55.212 55.803 0.068 0.000 0.781 40 Q CB 2.367 31.149 28.738 0.074 0.000 1.261 40 Q HN 0.511 nan 8.270 nan 0.000 0.444 41 L N 1.121 122.368 121.223 0.040 0.000 2.362 41 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 41 L C 0.312 177.200 176.870 0.030 0.000 0.998 41 L CA -1.054 53.805 54.840 0.032 0.000 0.820 41 L CB 1.917 43.992 42.059 0.027 0.000 1.270 41 L HN 0.694 nan 8.230 nan 0.000 0.415 42 G N 3.829 112.643 108.800 0.024 0.000 2.339 42 G HA2 0.618 4.578 3.960 -0.000 0.000 0.287 42 G HA3 0.618 4.578 3.960 -0.000 0.000 0.287 42 G C -0.652 174.268 174.900 0.032 0.000 1.163 42 G CA -0.370 44.740 45.100 0.017 0.000 0.872 42 G HN 0.391 nan 8.290 nan 0.000 0.464 43 L N 2.961 124.226 121.223 0.070 0.000 2.346 43 L HA 0.653 4.993 4.340 -0.000 0.000 0.276 43 L C -0.122 176.822 176.870 0.124 0.000 1.006 43 L CA -1.097 53.820 54.840 0.128 0.000 0.817 43 L CB 1.944 44.126 42.059 0.205 0.000 1.272 43 L HN 0.281 nan 8.230 nan 0.000 0.421 44 R N 2.844 123.398 120.500 0.091 0.000 2.513 44 R HA 0.881 5.221 4.340 -0.000 0.000 0.301 44 R C -1.199 175.181 176.300 0.133 0.000 0.968 44 R CA -0.781 55.346 56.100 0.046 0.000 0.872 44 R CB 2.132 32.416 30.300 -0.026 0.000 1.177 44 R HN 0.791 nan 8.270 nan 0.000 0.444 45 A N 1.902 124.863 122.820 0.236 0.000 2.582 45 A HA 0.418 4.738 4.320 -0.000 0.000 0.297 45 A C -1.107 176.675 177.584 0.330 0.000 1.059 45 A CA -0.635 51.559 52.037 0.261 0.000 0.705 45 A CB 1.460 20.622 19.000 0.271 0.000 1.279 45 A HN 0.281 nan 8.150 nan 0.000 0.404 46 V N 2.693 122.708 119.914 0.169 0.000 2.530 46 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 46 V C -2.111 173.914 176.094 -0.116 0.000 1.048 46 V CA -1.241 61.094 62.300 0.058 0.000 0.997 46 V CB 1.054 32.883 31.823 0.011 0.000 0.987 46 V HN 0.741 nan 8.190 nan 0.000 0.477 47 P HA 0.198 nan 4.420 nan 0.000 0.261 47 P C 0.872 177.994 177.300 -0.296 0.000 1.183 47 P CA 1.392 64.075 63.100 -0.696 0.000 0.761 47 P CB 0.464 31.977 31.700 -0.312 0.000 0.785 48 G N 1.678 110.341 108.800 -0.227 0.000 2.179 48 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 48 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 48 G C 0.341 175.232 174.900 -0.015 0.000 0.990 48 G CA 0.200 45.260 45.100 -0.068 0.000 0.646 48 G HN 0.734 nan 8.290 nan 0.000 0.517 49 S N -0.893 114.810 115.700 0.006 0.000 2.738 49 S HA 0.707 5.177 4.470 -0.000 0.000 0.284 49 S C 1.473 176.113 174.600 0.068 0.000 1.146 49 S CA 0.846 59.069 58.200 0.040 0.000 0.997 49 S CB 1.605 64.837 63.200 0.053 0.000 1.081 49 S HN 1.241 nan 8.310 nan 0.000 0.553 50 T N -1.773 112.813 114.554 0.053 0.000 2.937 50 T HA 0.127 4.477 4.350 -0.000 0.000 0.260 50 T C 1.960 176.694 174.700 0.056 0.000 1.051 50 T CA 1.153 63.281 62.100 0.047 0.000 1.141 50 T CB -1.321 67.564 68.868 0.028 0.000 0.879 50 T HN 0.780 nan 8.240 nan 0.000 0.459 51 G N 0.787 109.625 108.800 0.064 0.000 2.446 51 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.217 51 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.217 51 G C 1.643 176.591 174.900 0.080 0.000 1.168 51 G CA 1.042 46.180 45.100 0.063 0.000 0.771 51 G HN 0.671 nan 8.290 nan 0.000 0.551 52 H N 1.304 120.384 119.070 0.018 0.000 2.353 52 H HA 0.013 4.569 4.556 -0.000 0.000 0.300 52 H C 2.748 178.059 175.328 -0.028 0.000 1.090 52 H CA 1.589 57.641 56.048 0.007 0.000 1.327 52 H CB -0.199 29.586 29.762 0.039 0.000 1.383 52 H HN 0.302 nan 8.280 nan 0.000 0.508 53 A N 0.994 123.891 122.820 0.129 0.000 1.902 53 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 53 A C 2.680 180.252 177.584 -0.020 0.000 1.181 53 A CA 1.714 53.785 52.037 0.057 0.000 0.623 53 A CB -0.953 18.084 19.000 0.063 0.000 0.818 53 A HN 0.546 nan 8.150 nan 0.000 0.443 54 A N -0.572 122.240 122.820 -0.013 0.000 2.014 54 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 54 A C 2.103 179.648 177.584 -0.064 0.000 1.163 54 A CA 1.176 53.196 52.037 -0.029 0.000 0.652 54 A CB -0.446 18.548 19.000 -0.010 0.000 0.808 54 A HN 0.464 nan 8.150 nan 0.000 0.449 55 L N -0.967 120.193 121.223 -0.105 0.000 2.072 55 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 55 L C 3.052 179.807 176.870 -0.193 0.000 1.079 55 L CA 0.910 55.664 54.840 -0.144 0.000 0.752 55 L CB -0.553 41.405 42.059 -0.168 0.000 0.906 55 L HN 0.412 nan 8.230 nan 0.000 0.436 56 A N 0.212 122.876 122.820 -0.261 0.000 1.978 56 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 56 A C 2.466 179.971 177.584 -0.132 0.000 1.170 56 A CA 1.792 53.685 52.037 -0.241 0.000 0.636 56 A CB -0.527 18.328 19.000 -0.241 0.000 0.810 56 A HN 0.413 nan 8.150 nan 0.000 0.448 57 A N -0.759 122.005 122.820 -0.094 0.000 1.970 57 A HA 0.381 4.701 4.320 -0.000 0.000 0.216 57 A C 2.251 179.804 177.584 -0.051 0.000 1.170 57 A CA 1.481 53.483 52.037 -0.057 0.000 0.645 57 A CB -0.550 18.427 19.000 -0.038 0.000 0.816 57 A HN 0.993 nan 8.150 nan 0.000 0.447 58 A N -0.418 122.367 122.820 -0.058 0.000 2.195 58 A HA 0.146 4.466 4.320 -0.000 0.000 0.210 58 A C 2.154 179.711 177.584 -0.045 0.000 1.165 58 A CA 1.573 53.584 52.037 -0.044 0.000 0.806 58 A CB -0.888 18.089 19.000 -0.038 0.000 0.847 58 A HN 0.630 nan 8.150 nan 0.000 0.482 59 T N -4.261 110.254 114.554 -0.065 0.000 2.951 59 T HA 0.291 4.641 4.350 -0.000 0.000 0.268 59 T C 1.664 176.342 174.700 -0.036 0.000 1.073 59 T CA 1.520 63.586 62.100 -0.057 0.000 1.134 59 T CB -0.191 68.624 68.868 -0.087 0.000 0.884 59 T HN 1.546 nan 8.240 nan 0.000 0.479 60 G N 0.281 109.059 108.800 -0.037 0.000 2.234 60 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 60 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 60 G C 0.864 175.750 174.900 -0.024 0.000 0.997 60 G CA 0.381 45.467 45.100 -0.023 0.000 0.623 60 G HN 1.586 nan 8.290 nan 0.000 0.514 61 V N -2.564 117.328 119.914 -0.037 0.000 3.382 61 V HA 0.688 4.808 4.120 -0.000 0.000 0.296 61 V C 1.387 177.448 176.094 -0.055 0.000 1.529 61 V CA 0.946 63.227 62.300 -0.033 0.000 1.048 61 V CB -0.019 31.793 31.823 -0.018 0.000 0.878 61 V HN 2.305 nan 8.190 nan 0.000 0.442 62 G N 1.079 109.830 108.800 -0.082 0.000 2.632 62 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.224 62 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.224 62 G C -0.910 173.885 174.900 -0.176 0.000 1.341 62 G CA -0.036 44.997 45.100 -0.112 0.000 0.880 62 G HN 0.632 nan 8.290 nan 0.000 0.566 63 L N 1.420 122.515 121.223 -0.214 0.000 2.370 63 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 63 L C -1.827 174.962 176.870 -0.135 0.000 1.002 63 L CA -1.970 52.673 54.840 -0.330 0.000 0.818 63 L CB 2.543 44.185 42.059 -0.695 0.000 1.325 63 L HN 0.597 nan 8.230 nan 0.000 0.418 64 P HA 0.134 nan 4.420 nan 0.000 0.272 64 P C -0.371 177.103 177.300 0.289 0.000 1.223 64 P CA -0.283 62.894 63.100 0.129 0.000 0.784 64 P CB 1.658 33.494 31.700 0.226 0.000 0.923 65 A N 1.126 124.039 122.820 0.154 0.000 2.324 65 A HA 0.600 4.920 4.320 -0.000 0.000 0.220 65 A C 0.795 178.365 177.584 -0.022 0.000 1.209 65 A CA 0.700 52.837 52.037 0.167 0.000 0.918 65 A CB 0.032 19.074 19.000 0.071 0.000 0.959 65 A HN 0.736 nan 8.150 nan 0.000 0.507 66 A N -1.398 121.169 122.820 -0.422 0.000 2.593 66 A HA 0.605 4.925 4.320 -0.000 0.000 0.290 66 A C -0.342 176.358 177.584 -1.473 0.000 1.126 66 A CA -0.242 51.291 52.037 -0.839 0.000 0.695 66 A CB 0.262 19.005 19.000 -0.429 0.000 1.290 66 A HN 0.947 nan 8.150 nan 0.000 0.414 67 V N 1.186 120.163 119.914 -1.563 0.000 2.681 67 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 67 V C 1.470 177.253 176.094 -0.518 0.000 1.077 67 V CA 2.737 64.378 62.300 -1.098 0.000 1.224 67 V CB 0.276 31.744 31.823 -0.592 0.000 0.879 67 V HN 2.671 nan 8.190 nan 0.000 0.494 68 G N 3.723 112.361 108.800 -0.270 0.000 2.268 68 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.240 68 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.240 68 G C 0.345 175.155 174.900 -0.150 0.000 1.010 68 G CA 0.420 45.400 45.100 -0.200 0.000 0.618 68 G HN 0.981 nan 8.290 nan 0.000 0.516 69 E N 0.451 120.548 120.200 -0.172 0.000 2.354 69 E HA 0.492 4.842 4.350 -0.000 0.000 0.269 69 E C -0.257 176.323 176.600 -0.034 0.000 1.036 69 E CA -0.357 55.983 56.400 -0.100 0.000 0.876 69 E CB 1.029 30.656 29.700 -0.122 0.000 1.009 69 E HN 0.196 nan 8.360 nan 0.000 0.416 70 V N 2.803 122.697 119.914 -0.033 0.000 2.555 70 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 70 V C -0.138 175.943 176.094 -0.022 0.000 1.038 70 V CA -0.849 61.414 62.300 -0.061 0.000 0.887 70 V CB 1.447 33.205 31.823 -0.108 0.000 0.991 70 V HN 0.816 nan 8.190 nan 0.000 0.434 71 A N 3.377 126.177 122.820 -0.033 0.000 2.309 71 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 71 A C 0.860 178.440 177.584 -0.006 0.000 1.165 71 A CA 0.535 52.558 52.037 -0.024 0.000 0.821 71 A CB 0.272 19.240 19.000 -0.052 0.000 1.102 71 A HN 2.154 nan 8.150 nan 0.000 0.500 72 G N 1.927 110.739 108.800 0.019 0.000 2.525 72 G HA2 0.170 4.130 3.960 -0.000 0.000 0.248 72 G HA3 0.170 4.130 3.960 -0.000 0.000 0.248 72 G C -0.375 174.591 174.900 0.110 0.000 1.238 72 G CA 0.959 46.090 45.100 0.051 0.000 0.926 72 G HN 2.257 nan 8.290 nan 0.000 0.574 73 D N -3.979 116.519 120.400 0.163 0.000 2.725 73 D HA 0.476 5.116 4.640 -0.000 0.000 0.292 73 D C 0.728 177.200 176.300 0.286 0.000 1.288 73 D CA 0.268 54.416 54.000 0.247 0.000 0.784 73 D CB 1.057 41.941 40.800 0.140 0.000 1.308 73 D HN 1.234 nan 8.370 nan 0.000 0.429 74 V N 0.941 120.996 119.914 0.234 0.000 2.469 74 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 74 V C 1.843 177.962 176.094 0.040 0.000 1.064 74 V CA 2.615 64.946 62.300 0.052 0.000 1.066 74 V CB -0.718 30.898 31.823 -0.344 0.000 0.667 74 V HN 0.680 nan 8.190 nan 0.000 0.461 75 S N -0.404 115.315 115.700 0.032 0.000 2.380 75 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 75 S C 1.093 175.719 174.600 0.044 0.000 1.043 75 S CA 1.536 59.750 58.200 0.025 0.000 1.038 75 S CB -0.376 62.839 63.200 0.025 0.000 0.872 75 S HN 0.846 nan 8.310 nan 0.000 0.456 76 G N -0.545 108.297 108.800 0.070 0.000 3.392 76 G HA2 0.455 4.415 3.960 -0.000 0.000 0.185 76 G HA3 0.455 4.415 3.960 -0.000 0.000 0.185 76 G C -0.803 174.151 174.900 0.091 0.000 1.206 76 G CA -0.303 44.836 45.100 0.066 0.000 0.776 76 G HN 0.236 nan 8.290 nan 0.000 0.697 77 T N 0.818 115.418 114.554 0.075 0.000 2.882 77 T HA 0.650 5.000 4.350 -0.000 0.000 0.287 77 T C -0.157 174.596 174.700 0.088 0.000 0.992 77 T CA 0.365 62.510 62.100 0.075 0.000 1.076 77 T CB 1.356 70.247 68.868 0.038 0.000 0.961 77 T HN 0.906 nan 8.240 nan 0.000 0.490 78 A N 2.186 125.059 122.820 0.087 0.000 2.498 78 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 78 A C -1.259 176.288 177.584 -0.061 0.000 1.075 78 A CA -0.679 51.382 52.037 0.041 0.000 0.714 78 A CB 1.570 20.649 19.000 0.132 0.000 1.299 78 A HN 0.643 nan 8.150 nan 0.000 0.407 79 V N 2.272 122.121 119.914 -0.108 0.000 2.577 79 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 79 V C -0.447 175.571 176.094 -0.126 0.000 1.042 79 V CA -0.368 61.870 62.300 -0.103 0.000 0.872 79 V CB 1.395 33.173 31.823 -0.075 0.000 0.998 79 V HN 0.777 nan 8.190 nan 0.000 0.423 80 L N 2.705 123.852 121.223 -0.127 0.000 2.334 80 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 80 L C -0.824 176.128 176.870 0.136 0.000 1.036 80 L CA -0.390 54.388 54.840 -0.104 0.000 0.807 80 L CB 1.737 43.668 42.059 -0.214 0.000 1.231 80 L HN 0.711 nan 8.230 nan 0.000 0.438 81 W N 2.832 124.131 121.300 -0.001 0.000 2.331 81 W HA 0.390 5.050 4.660 0.000 0.000 0.306 81 W C -0.034 176.465 176.519 -0.032 0.000 1.162 81 W CA -0.312 57.074 57.345 0.068 0.000 1.232 81 W CB 0.935 30.434 29.460 0.066 0.000 1.235 81 W HN 0.352 nan 8.180 nan 0.000 0.479 82 L N 5.253 126.242 121.223 -0.391 0.000 2.575 82 L HA 0.543 4.883 4.340 -0.000 0.000 0.228 82 L C 1.100 177.551 176.870 -0.697 0.000 1.075 82 L CA 0.670 55.300 54.840 -0.350 0.000 0.867 82 L CB -0.272 41.619 42.059 -0.281 0.000 1.097 82 L HN 0.545 nan 8.230 nan 0.000 0.485 83 G N -2.235 105.647 108.800 -1.531 0.000 2.495 83 G HA2 0.331 4.291 3.960 -0.000 0.000 0.294 83 G HA3 0.331 4.291 3.960 -0.000 0.000 0.294 83 G C -2.463 171.391 174.900 -1.743 0.000 1.397 83 G CA -0.264 43.892 45.100 -1.573 0.000 0.790 83 G HN -0.339 nan 8.290 nan 0.000 0.486 84 P HA -0.025 nan 4.420 nan 0.000 0.218 84 P C 0.438 177.584 177.300 -0.257 0.000 1.148 84 P CA 1.923 64.960 63.100 -0.105 0.000 0.822 84 P CB 0.142 31.881 31.700 0.065 0.000 0.784 85 D N -1.919 118.195 120.400 -0.476 0.000 2.720 85 D HA 0.142 4.782 4.640 -0.000 0.000 0.285 85 D C -0.180 175.606 176.300 -0.856 0.000 1.359 85 D CA -0.417 53.322 54.000 -0.435 0.000 0.818 85 D CB -0.227 40.487 40.800 -0.144 0.000 1.108 85 D HN 0.144 nan 8.370 nan 0.000 0.474 86 E N 0.340 119.671 120.200 -1.449 0.000 2.263 86 E HA 0.480 4.830 4.350 -0.000 0.000 0.268 86 E C -1.549 174.217 176.600 -1.390 0.000 0.884 86 E CA -0.649 55.063 56.400 -1.147 0.000 0.766 86 E CB 1.241 30.557 29.700 -0.639 0.000 1.196 86 E HN -0.036 nan 8.360 nan 0.000 0.416 87 F N 2.390 122.219 119.950 -0.201 0.000 2.629 87 F HA 0.574 5.101 4.527 -0.000 0.000 0.316 87 F C -0.875 174.858 175.800 -0.112 0.000 1.081 87 F CA -1.120 56.784 58.000 -0.160 0.000 0.954 87 F CB 1.237 40.171 39.000 -0.111 0.000 1.337 87 F HN 0.281 nan 8.300 nan 0.000 0.474 88 L N 2.586 123.865 121.223 0.093 0.000 2.406 88 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 88 L C -1.286 175.589 176.870 0.009 0.000 0.982 88 L CA -0.502 54.355 54.840 0.028 0.000 0.843 88 L CB 1.406 43.459 42.059 -0.010 0.000 1.225 88 L HN 0.693 nan 8.230 nan 0.000 0.412 89 L N 4.866 126.101 121.223 0.020 0.000 2.380 89 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 89 L C -0.301 176.584 176.870 0.024 0.000 1.138 89 L CA 0.110 54.953 54.840 0.004 0.000 0.832 89 L CB 1.035 43.099 42.059 0.007 0.000 1.124 89 L HN 0.835 nan 8.230 nan 0.000 0.454 90 A N 4.566 127.407 122.820 0.035 0.000 2.374 90 A HA 0.918 5.238 4.320 -0.000 0.000 0.305 90 A C -0.983 176.687 177.584 0.143 0.000 1.053 90 A CA 0.057 52.159 52.037 0.109 0.000 0.726 90 A CB 1.566 20.673 19.000 0.179 0.000 1.229 90 A HN 1.079 nan 8.150 nan 0.000 0.431 91 A N 1.427 124.326 122.820 0.132 0.000 2.612 91 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 91 A C -0.498 177.148 177.584 0.105 0.000 1.075 91 A CA -0.509 51.598 52.037 0.116 0.000 0.680 91 A CB 0.657 19.705 19.000 0.080 0.000 1.279 91 A HN 0.963 nan 8.150 nan 0.000 0.411 92 E N 1.311 121.565 120.200 0.090 0.000 2.452 92 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 92 E C -0.231 176.413 176.600 0.074 0.000 0.987 92 E CA 0.002 56.449 56.400 0.078 0.000 0.926 92 E CB 0.379 30.116 29.700 0.061 0.000 0.934 92 E HN 0.485 nan 8.360 nan 0.000 0.452 93 E N 3.013 123.263 120.200 0.084 0.000 3.131 93 E HA -0.199 4.151 4.350 -0.000 0.000 0.258 93 E C -0.545 176.086 176.600 0.052 0.000 0.901 93 E CA 0.903 57.348 56.400 0.076 0.000 0.964 93 E CB 0.174 29.920 29.700 0.076 0.000 0.903 93 E HN 0.335 nan 8.360 nan 0.000 0.537 94 N N 4.716 123.443 118.700 0.046 0.000 2.701 94 N HA 0.169 4.909 4.740 -0.000 0.000 0.258 94 N C -2.449 173.078 175.510 0.027 0.000 1.262 94 N CA -1.522 51.547 53.050 0.032 0.000 0.780 94 N CB 1.158 39.664 38.487 0.032 0.000 1.380 94 N HN 0.029 nan 8.380 nan 0.000 0.548 95 P HA 0.075 nan 4.420 nan 0.000 0.230 95 P C 0.909 178.216 177.300 0.013 0.000 1.158 95 P CA 0.444 63.554 63.100 0.016 0.000 0.769 95 P CB 0.329 32.034 31.700 0.009 0.000 0.807 96 A N -0.561 122.266 122.820 0.012 0.000 2.066 96 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 96 A C 1.929 179.517 177.584 0.008 0.000 1.157 96 A CA 0.926 52.968 52.037 0.008 0.000 0.670 96 A CB -1.242 17.762 19.000 0.007 0.000 0.804 96 A HN 0.060 nan 8.150 nan 0.000 0.453 97 L N -0.392 120.838 121.223 0.012 0.000 2.056 97 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 97 L C 2.376 179.251 176.870 0.008 0.000 1.078 97 L CA 1.230 56.076 54.840 0.010 0.000 0.749 97 L CB -1.056 41.012 42.059 0.015 0.000 0.901 97 L HN 0.439 nan 8.230 nan 0.000 0.433 98 L N -0.512 120.718 121.223 0.011 0.000 1.970 98 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 98 L C 2.307 179.181 176.870 0.006 0.000 1.071 98 L CA 2.329 57.176 54.840 0.011 0.000 0.751 98 L CB -0.384 41.683 42.059 0.013 0.000 0.889 98 L HN 0.325 nan 8.230 nan 0.000 0.432 99 D N -0.936 119.467 120.400 0.005 0.000 2.097 99 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 99 D C 1.939 178.239 176.300 0.001 0.000 0.989 99 D CA 1.858 55.860 54.000 0.003 0.000 0.827 99 D CB 0.072 40.873 40.800 0.003 0.000 0.966 99 D HN 0.254 nan 8.370 nan 0.000 0.456 100 T N 0.188 114.742 114.554 -0.000 0.000 2.653 100 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 100 T C 2.049 176.744 174.700 -0.007 0.000 1.035 100 T CA 1.302 63.399 62.100 -0.004 0.000 1.154 100 T CB -0.346 68.519 68.868 -0.005 0.000 0.862 100 T HN 0.164 nan 8.240 nan 0.000 0.441 101 L N 0.343 121.562 121.223 -0.007 0.000 2.095 101 L HA -0.040 4.300 4.340 -0.000 0.000 0.204 101 L C 2.912 179.778 176.870 -0.005 0.000 1.080 101 L CA 1.127 55.961 54.840 -0.011 0.000 0.759 101 L CB -0.492 41.560 42.059 -0.010 0.000 0.914 101 L HN 0.253 nan 8.230 nan 0.000 0.439 102 Q N -0.235 119.565 119.800 -0.000 0.000 2.124 102 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 102 Q C 2.293 178.293 176.000 0.001 0.000 0.977 102 Q CA 1.481 57.285 55.803 0.002 0.000 0.850 102 Q CB -0.402 28.338 28.738 0.004 0.000 0.901 102 Q HN 0.623 nan 8.270 nan 0.000 0.429 103 G N 0.796 109.595 108.800 -0.001 0.000 2.404 103 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 103 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 103 G C 1.527 176.425 174.900 -0.003 0.000 1.174 103 G CA 0.826 45.925 45.100 -0.001 0.000 0.780 103 G HN 0.417 nan 8.290 nan 0.000 0.537 104 A N 0.444 123.260 122.820 -0.007 0.000 1.917 104 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 104 A C 2.371 179.952 177.584 -0.006 0.000 1.182 104 A CA 1.838 53.868 52.037 -0.010 0.000 0.633 104 A CB -0.514 18.474 19.000 -0.020 0.000 0.819 104 A HN 0.408 nan 8.150 nan 0.000 0.448 105 L N -1.162 120.059 121.223 -0.003 0.000 2.093 105 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 105 L C 1.834 178.708 176.870 0.007 0.000 1.085 105 L CA 1.814 56.657 54.840 0.005 0.000 0.755 105 L CB -1.201 40.863 42.059 0.008 0.000 0.904 105 L HN 0.755 nan 8.230 nan 0.000 0.435 106 G N -0.939 107.864 108.800 0.005 0.000 2.651 106 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.315 106 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.315 106 G C 0.585 175.489 174.900 0.007 0.000 1.258 106 G CA 0.554 45.657 45.100 0.005 0.000 1.002 106 G HN 0.360 nan 8.290 nan 0.000 0.551 107 Q N 1.379 121.184 119.800 0.007 0.000 2.280 107 Q HA 0.217 4.557 4.340 -0.000 0.000 0.201 107 Q C 0.699 176.706 176.000 0.010 0.000 0.890 107 Q CA 0.252 56.059 55.803 0.008 0.000 0.947 107 Q CB 0.366 29.108 28.738 0.006 0.000 1.081 107 Q HN 0.646 nan 8.270 nan 0.000 0.502 108 E N 2.148 122.355 120.200 0.013 0.000 2.418 108 E HA 0.131 4.481 4.350 -0.000 0.000 0.261 108 E C -2.016 174.596 176.600 0.019 0.000 1.070 108 E CA -1.740 54.671 56.400 0.018 0.000 0.931 108 E CB -0.176 29.538 29.700 0.025 0.000 0.954 108 E HN 0.060 nan 8.360 nan 0.000 0.439 109 P HA 0.325 nan 4.420 nan 0.000 0.270 109 P C 0.069 177.386 177.300 0.028 0.000 1.223 109 P CA 0.060 63.171 63.100 0.020 0.000 0.785 109 P CB 0.620 32.330 31.700 0.017 0.000 0.923 110 G N 0.171 108.984 108.800 0.022 0.000 2.315 110 G HA2 0.169 4.129 3.960 -0.000 0.000 0.296 110 G HA3 0.169 4.129 3.960 -0.000 0.000 0.296 110 G C -2.022 172.889 174.900 0.018 0.000 1.289 110 G CA -0.753 44.364 45.100 0.028 0.000 0.996 110 G HN 0.569 nan 8.290 nan 0.000 0.487 111 Q N -1.624 118.189 119.800 0.022 0.000 2.391 111 Q HA 0.611 4.951 4.340 -0.000 0.000 0.279 111 Q C -1.437 174.576 176.000 0.022 0.000 1.028 111 Q CA -0.916 54.896 55.803 0.014 0.000 0.836 111 Q CB 3.268 32.008 28.738 0.003 0.000 1.414 111 Q HN 0.697 nan 8.270 nan 0.000 0.397 112 V N 3.109 123.033 119.914 0.016 0.000 2.447 112 V HA 0.542 4.662 4.120 -0.000 0.000 0.292 112 V C -0.875 175.227 176.094 0.013 0.000 1.021 112 V CA -0.455 61.855 62.300 0.017 0.000 0.850 112 V CB 1.395 33.226 31.823 0.013 0.000 1.005 112 V HN 0.584 nan 8.190 nan 0.000 0.426 113 L N 2.765 123.997 121.223 0.015 0.000 2.388 113 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 113 L C -0.583 176.298 176.870 0.019 0.000 0.998 113 L CA -0.737 54.112 54.840 0.014 0.000 0.817 113 L CB 2.486 44.550 42.059 0.010 0.000 1.338 113 L HN 0.490 nan 8.230 nan 0.000 0.414 114 D N 2.358 122.771 120.400 0.021 0.000 2.383 114 D HA 0.267 4.907 4.640 -0.000 0.000 0.252 114 D C -0.148 176.171 176.300 0.031 0.000 1.166 114 D CA 0.334 54.351 54.000 0.028 0.000 0.879 114 D CB 1.082 41.900 40.800 0.029 0.000 1.164 114 D HN 0.367 nan 8.370 nan 0.000 0.462 115 L N 2.883 124.128 121.223 0.038 0.000 3.393 115 L HA 0.106 4.446 4.340 -0.000 0.000 0.319 115 L C 1.694 178.597 176.870 0.055 0.000 1.309 115 L CA -0.245 54.619 54.840 0.040 0.000 0.962 115 L CB 0.415 42.493 42.059 0.031 0.000 1.391 115 L HN 0.204 nan 8.230 nan 0.000 0.607 116 S N 1.031 116.769 115.700 0.064 0.000 2.419 116 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 116 S C 1.821 176.477 174.600 0.093 0.000 1.019 116 S CA 1.620 59.870 58.200 0.084 0.000 0.982 116 S CB 0.110 63.366 63.200 0.093 0.000 0.789 116 S HN 0.575 nan 8.310 nan 0.000 0.490 117 A N 0.581 123.450 122.820 0.083 0.000 2.390 117 A HA 0.263 4.583 4.320 -0.000 0.000 0.232 117 A C 1.606 179.232 177.584 0.070 0.000 1.233 117 A CA -0.244 51.844 52.037 0.084 0.000 0.907 117 A CB -0.252 18.799 19.000 0.084 0.000 0.967 117 A HN 0.479 nan 8.150 nan 0.000 0.512 118 N N 0.070 118.809 118.700 0.064 0.000 2.300 118 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 118 N C 0.255 175.808 175.510 0.072 0.000 1.016 118 N CA 0.555 53.641 53.050 0.061 0.000 0.876 118 N CB 0.156 38.672 38.487 0.048 0.000 0.979 118 N HN 0.445 nan 8.380 nan 0.000 0.432 119 R N 0.056 120.599 120.500 0.072 0.000 2.795 119 R HA 0.256 4.596 4.340 -0.000 0.000 0.275 119 R C -0.383 175.961 176.300 0.073 0.000 0.981 119 R CA -0.714 55.433 56.100 0.078 0.000 0.917 119 R CB 1.996 32.339 30.300 0.072 0.000 1.202 119 R HN 0.041 nan 8.270 nan 0.000 0.469 120 S N -0.019 115.725 115.700 0.074 0.000 2.686 120 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 120 S C -0.142 174.495 174.600 0.062 0.000 1.194 120 S CA -0.638 57.594 58.200 0.052 0.000 0.990 120 S CB 1.244 64.473 63.200 0.047 0.000 1.029 120 S HN 0.227 nan 8.310 nan 0.000 0.560 121 V N 1.343 121.284 119.914 0.045 0.000 2.488 121 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 121 V C -0.912 175.206 176.094 0.041 0.000 1.027 121 V CA -0.508 61.831 62.300 0.065 0.000 0.862 121 V CB 0.892 32.758 31.823 0.072 0.000 1.008 121 V HN 0.781 nan 8.190 nan 0.000 0.428 122 L N 4.228 125.484 121.223 0.056 0.000 2.317 122 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 122 L C -0.141 176.757 176.870 0.047 0.000 1.024 122 L CA -0.381 54.484 54.840 0.042 0.000 0.810 122 L CB 1.811 43.900 42.059 0.051 0.000 1.240 122 L HN 0.643 nan 8.230 nan 0.000 0.427 123 Q N 3.450 123.265 119.800 0.025 0.000 2.322 123 Q HA 0.567 4.907 4.340 -0.000 0.000 0.265 123 Q C -1.784 174.237 176.000 0.036 0.000 0.985 123 Q CA -0.813 55.003 55.803 0.021 0.000 0.849 123 Q CB 2.248 30.976 28.738 -0.018 0.000 1.274 123 Q HN 0.565 nan 8.270 nan 0.000 0.449 124 L N 3.453 124.721 121.223 0.074 0.000 2.356 124 L HA 0.595 4.935 4.340 -0.000 0.000 0.277 124 L C -1.461 175.476 176.870 0.111 0.000 0.996 124 L CA 0.035 54.919 54.840 0.074 0.000 0.822 124 L CB 1.943 44.042 42.059 0.066 0.000 1.256 124 L HN 0.827 nan 8.230 nan 0.000 0.413 125 E N 3.455 123.691 120.200 0.059 0.000 2.366 125 E HA 0.740 5.090 4.350 -0.000 0.000 0.278 125 E C -0.965 175.646 176.600 0.018 0.000 0.923 125 E CA -0.354 56.078 56.400 0.053 0.000 0.761 125 E CB 1.994 31.698 29.700 0.007 0.000 1.231 125 E HN 1.022 nan 8.360 nan 0.000 0.443 126 G N 2.904 111.712 108.800 0.013 0.000 2.357 126 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.643 126 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.643 126 G C -2.609 172.268 174.900 -0.037 0.000 1.358 126 G CA -0.573 44.514 45.100 -0.022 0.000 0.986 126 G HN 0.393 nan 8.290 nan 0.000 0.620 127 P HA 0.050 nan 4.420 nan 0.000 0.223 127 P C 1.432 178.647 177.300 -0.141 0.000 1.144 127 P CA 2.169 65.224 63.100 -0.074 0.000 0.783 127 P CB 0.223 31.882 31.700 -0.067 0.000 0.771 128 A N -1.261 121.421 122.820 -0.230 0.000 2.430 128 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 128 A C 2.004 179.338 177.584 -0.417 0.000 1.254 128 A CA 0.532 52.287 52.037 -0.469 0.000 0.914 128 A CB -0.619 17.877 19.000 -0.841 0.000 0.998 128 A HN 0.111 nan 8.150 nan 0.000 0.515 129 A N 0.372 123.067 122.820 -0.207 0.000 1.908 129 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 129 A C 2.386 179.784 177.584 -0.309 0.000 1.181 129 A CA 1.952 53.883 52.037 -0.176 0.000 0.627 129 A CB -0.759 18.252 19.000 0.020 0.000 0.818 129 A HN 1.050 nan 8.150 nan 0.000 0.445 130 A N -0.275 122.391 122.820 -0.257 0.000 1.930 130 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 130 A C 2.082 179.539 177.584 -0.212 0.000 1.175 130 A CA 1.362 53.212 52.037 -0.311 0.000 0.627 130 A CB -0.579 18.350 19.000 -0.117 0.000 0.815 130 A HN 0.479 nan 8.150 nan 0.000 0.443 131 L N -0.539 120.558 121.223 -0.210 0.000 2.265 131 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 131 L C 2.332 179.203 176.870 0.001 0.000 1.117 131 L CA 0.623 55.389 54.840 -0.124 0.000 0.782 131 L CB -0.473 41.408 42.059 -0.296 0.000 0.914 131 L HN 0.247 nan 8.230 nan 0.000 0.441 132 V N -0.104 119.750 119.914 -0.100 0.000 2.302 132 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 132 V C 2.265 178.428 176.094 0.114 0.000 1.036 132 V CA 1.327 63.664 62.300 0.062 0.000 1.020 132 V CB -0.194 31.629 31.823 0.001 0.000 0.657 132 V HN 0.299 nan 8.190 nan 0.000 0.453 133 L N 0.675 121.869 121.223 -0.048 0.000 2.141 133 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 133 L C 2.589 179.461 176.870 0.004 0.000 1.094 133 L CA 1.552 56.362 54.840 -0.050 0.000 0.763 133 L CB -0.704 41.118 42.059 -0.395 0.000 0.908 133 L HN 0.408 nan 8.230 nan 0.000 0.437 134 R N 0.636 121.125 120.500 -0.018 0.000 2.357 134 R HA -0.123 4.217 4.340 -0.000 0.000 0.202 134 R C 1.556 177.916 176.300 0.100 0.000 1.047 134 R CA 0.882 56.992 56.100 0.017 0.000 1.034 134 R CB -0.356 29.953 30.300 0.015 0.000 0.875 134 R HN 0.299 nan 8.270 nan 0.000 0.473 135 K N 0.582 121.110 120.400 0.212 0.000 2.418 135 K HA 0.026 4.346 4.320 -0.000 0.000 0.195 135 K C 0.947 177.766 176.600 0.364 0.000 1.035 135 K CA 1.095 57.564 56.287 0.303 0.000 1.003 135 K CB 0.518 33.218 32.500 0.332 0.000 0.793 135 K HN 0.403 nan 8.250 nan 0.000 0.494 136 S N -1.891 113.913 115.700 0.173 0.000 2.700 136 S HA 0.074 4.544 4.470 -0.000 0.000 0.272 136 S C 0.051 174.571 174.600 -0.134 0.000 1.052 136 S CA -0.748 57.410 58.200 -0.070 0.000 1.317 136 S CB -0.089 62.839 63.200 -0.453 0.000 1.212 136 S HN 0.188 nan 8.310 nan 0.000 0.675 137 C N 5.148 124.389 119.300 -0.099 0.000 2.325 137 C HA 0.677 5.137 4.460 -0.000 0.000 0.347 137 C C -0.957 174.018 174.990 -0.025 0.000 1.263 137 C CA -1.607 57.359 59.018 -0.087 0.000 1.806 137 C CB 1.053 28.725 27.740 -0.113 0.000 2.405 137 C HN 0.458 nan 8.230 nan 0.000 0.537 138 P HA 0.089 nan 4.420 nan 0.000 0.231 138 P C 0.457 177.788 177.300 0.052 0.000 1.168 138 P CA 0.609 63.721 63.100 0.020 0.000 0.779 138 P CB -0.006 31.701 31.700 0.011 0.000 0.844 139 A N 0.978 123.846 122.820 0.079 0.000 2.406 139 A HA 0.122 4.441 4.320 -0.000 0.000 0.243 139 A C 0.141 177.821 177.584 0.159 0.000 1.082 139 A CA -0.116 52.011 52.037 0.149 0.000 0.786 139 A CB -0.368 18.793 19.000 0.269 0.000 1.029 139 A HN -0.012 nan 8.150 nan 0.000 0.495 140 D N 1.257 121.775 120.400 0.196 0.000 2.352 140 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 140 D C 0.473 176.973 176.300 0.333 0.000 1.224 140 D CA 0.102 54.226 54.000 0.207 0.000 0.879 140 D CB 0.213 41.112 40.800 0.165 0.000 1.057 140 D HN 0.379 nan 8.370 nan 0.000 0.491 141 L N 3.354 124.724 121.223 0.245 0.000 2.628 141 L HA 0.102 4.442 4.340 -0.000 0.000 0.229 141 L C 1.340 178.377 176.870 0.279 0.000 1.137 141 L CA -0.343 54.635 54.840 0.230 0.000 0.909 141 L CB -0.357 41.663 42.059 -0.065 0.000 1.137 141 L HN 0.464 nan 8.230 nan 0.000 0.470 142 H N 2.750 121.931 119.070 0.186 0.000 2.897 142 H HA 0.019 4.575 4.556 -0.000 0.000 0.347 142 H C -1.580 173.858 175.328 0.184 0.000 1.068 142 H CA -0.960 55.178 56.048 0.149 0.000 1.426 142 H CB 1.689 31.517 29.762 0.109 0.000 1.410 142 H HN -0.110 nan 8.280 nan 0.000 0.597 143 P HA -0.107 nan 4.420 nan 0.000 0.216 143 P C 1.260 178.678 177.300 0.196 0.000 1.150 143 P CA 1.381 64.513 63.100 0.054 0.000 0.837 143 P CB 0.109 31.755 31.700 -0.090 0.000 0.786 144 R N -0.514 120.222 120.500 0.394 0.000 2.241 144 R HA -0.101 4.239 4.340 -0.000 0.000 0.224 144 R C 1.701 178.119 176.300 0.198 0.000 1.101 144 R CA 0.941 57.205 56.100 0.273 0.000 0.995 144 R CB -0.134 30.311 30.300 0.241 0.000 0.870 144 R HN 0.278 nan 8.270 nan 0.000 0.463 145 E N -1.444 118.905 120.200 0.250 0.000 2.399 145 E HA 0.074 4.424 4.350 -0.000 0.000 0.206 145 E C -0.341 176.373 176.600 0.191 0.000 0.812 145 E CA 0.153 56.660 56.400 0.178 0.000 1.138 145 E CB 0.436 30.243 29.700 0.179 0.000 1.140 145 E HN 0.118 nan 8.360 nan 0.000 0.536 146 F N 2.078 122.110 119.950 0.136 0.000 2.307 146 F HA 0.478 5.005 4.527 -0.000 0.000 0.369 146 F C 0.677 176.521 175.800 0.075 0.000 1.076 146 F CA -0.757 57.326 58.000 0.138 0.000 1.149 146 F CB 0.714 39.863 39.000 0.249 0.000 1.410 146 F HN -0.130 nan 8.300 nan 0.000 0.481 147 G N 3.074 112.020 108.800 0.243 0.000 2.634 147 G HA2 0.324 4.284 3.960 -0.000 0.000 0.255 147 G HA3 0.324 4.284 3.960 -0.000 0.000 0.255 147 G C -0.509 174.483 174.900 0.152 0.000 1.205 147 G CA -0.578 44.611 45.100 0.149 0.000 0.884 147 G HN 0.378 nan 8.290 nan 0.000 0.549 148 V N 1.651 121.593 119.914 0.046 0.000 2.637 148 V HA 0.103 4.223 4.120 -0.000 0.000 0.296 148 V C 0.932 177.062 176.094 0.059 0.000 1.046 148 V CA 0.410 62.703 62.300 -0.013 0.000 1.066 148 V CB 0.909 32.698 31.823 -0.056 0.000 0.968 148 V HN 0.998 nan 8.190 nan 0.000 0.483 149 N N 2.886 121.651 118.700 0.108 0.000 2.814 149 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 149 N C -0.459 175.205 175.510 0.257 0.000 1.089 149 N CA 0.566 53.771 53.050 0.257 0.000 0.682 149 N CB -0.466 38.131 38.487 0.183 0.000 0.970 149 N HN 0.709 nan 8.380 nan 0.000 0.554 150 R N -0.245 120.452 120.500 0.327 0.000 2.744 150 R HA 0.906 5.246 4.340 -0.000 0.000 0.279 150 R C -0.793 175.717 176.300 0.350 0.000 0.977 150 R CA -0.325 55.883 56.100 0.180 0.000 0.906 150 R CB 1.896 32.183 30.300 -0.022 0.000 1.197 150 R HN 0.217 nan 8.270 nan 0.000 0.463 151 A N 2.653 125.553 122.820 0.133 0.000 2.520 151 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 151 A C -0.729 176.943 177.584 0.147 0.000 1.051 151 A CA -0.786 51.390 52.037 0.231 0.000 0.690 151 A CB 1.395 20.366 19.000 -0.048 0.000 1.281 151 A HN 0.733 nan 8.150 nan 0.000 0.402 152 I N -1.230 119.487 120.570 0.245 0.000 3.074 152 I HA 0.806 4.976 4.170 -0.000 0.000 0.310 152 I C 0.009 176.230 176.117 0.173 0.000 1.153 152 I CA -0.848 60.557 61.300 0.175 0.000 0.993 152 I CB 2.335 40.419 38.000 0.141 0.000 1.237 152 I HN 0.599 nan 8.210 nan 0.000 0.443 153 T N 0.366 114.998 114.554 0.130 0.000 2.884 153 T HA 0.569 4.919 4.350 -0.000 0.000 0.298 153 T C -0.073 174.677 174.700 0.084 0.000 0.998 153 T CA -0.185 61.965 62.100 0.083 0.000 1.124 153 T CB 1.498 70.395 68.868 0.049 0.000 0.931 153 T HN 0.959 nan 8.240 nan 0.000 0.531 154 T N 0.659 115.248 114.554 0.059 0.000 2.627 154 T HA 0.586 4.936 4.350 -0.000 0.000 0.294 154 T C -1.418 173.273 174.700 -0.015 0.000 1.230 154 T CA -0.521 61.604 62.100 0.041 0.000 1.084 154 T CB 1.180 70.101 68.868 0.088 0.000 1.693 154 T HN 0.859 nan 8.240 nan 0.000 0.465 155 S N 0.626 116.302 115.700 -0.040 0.000 2.548 155 S HA 0.859 5.329 4.470 -0.000 0.000 0.286 155 S C -1.894 172.614 174.600 -0.153 0.000 1.098 155 S CA -0.674 57.467 58.200 -0.098 0.000 0.930 155 S CB 1.084 64.228 63.200 -0.094 0.000 1.070 155 S HN 0.649 nan 8.310 nan 0.000 0.480 156 L N 3.142 124.230 121.223 -0.225 0.000 2.513 156 L HA 0.585 4.925 4.340 -0.000 0.000 0.261 156 L C 0.183 176.745 176.870 -0.513 0.000 0.945 156 L CA 0.239 54.846 54.840 -0.388 0.000 0.848 156 L CB 1.530 43.412 42.059 -0.295 0.000 1.334 156 L HN 1.288 nan 8.230 nan 0.000 0.407 157 A N 3.783 125.999 122.820 -1.007 0.000 2.832 157 A HA -0.238 4.082 4.320 -0.000 0.000 0.280 157 A C 0.834 178.264 177.584 -0.257 0.000 1.464 157 A CA 1.288 52.747 52.037 -0.964 0.000 0.804 157 A CB -1.900 16.776 19.000 -0.540 0.000 1.020 157 A HN 1.120 nan 8.150 nan 0.000 0.563 158 N N -2.829 115.723 118.700 -0.248 0.000 2.800 158 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 158 N C 0.036 175.470 175.510 -0.127 0.000 1.078 158 N CA 2.037 55.018 53.050 -0.116 0.000 0.804 158 N CB -2.015 36.458 38.487 -0.024 0.000 1.135 158 N HN 1.773 nan 8.380 nan 0.000 0.565 159 I N -4.307 116.160 120.570 -0.172 0.000 2.934 159 I HA 0.687 4.857 4.170 -0.000 0.000 0.306 159 I C -2.733 173.251 176.117 -0.221 0.000 1.110 159 I CA -2.510 58.648 61.300 -0.237 0.000 1.019 159 I CB 2.541 40.334 38.000 -0.345 0.000 1.227 159 I HN -0.356 nan 8.210 nan 0.000 0.434 160 P HA 0.205 nan 4.420 nan 0.000 0.271 160 P C -0.645 176.557 177.300 -0.164 0.000 1.226 160 P CA -0.054 62.938 63.100 -0.180 0.000 0.765 160 P CB 0.891 32.479 31.700 -0.187 0.000 0.835 161 V N 1.673 121.535 119.914 -0.087 0.000 3.130 161 V HA 0.554 4.674 4.120 -0.000 0.000 0.310 161 V C -0.705 175.402 176.094 0.022 0.000 1.158 161 V CA -1.270 61.009 62.300 -0.035 0.000 1.029 161 V CB 1.885 33.697 31.823 -0.019 0.000 1.057 161 V HN 0.170 nan 8.190 nan 0.000 0.436 162 L N 2.461 123.722 121.223 0.063 0.000 2.312 162 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 162 L C -0.623 176.360 176.870 0.190 0.000 1.070 162 L CA -0.491 54.421 54.840 0.120 0.000 0.805 162 L CB 1.465 43.592 42.059 0.115 0.000 1.174 162 L HN 0.611 nan 8.230 nan 0.000 0.434 163 L N 3.209 124.591 121.223 0.266 0.000 2.362 163 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 163 L C -1.587 175.614 176.870 0.552 0.000 0.998 163 L CA -0.091 54.962 54.840 0.356 0.000 0.820 163 L CB 1.770 44.005 42.059 0.294 0.000 1.270 163 L HN 0.566 nan 8.230 nan 0.000 0.415 164 W N 6.598 128.082 121.300 0.306 0.000 2.647 164 W HA 0.487 5.147 4.660 -0.000 0.000 0.328 164 W C -1.019 175.576 176.519 0.127 0.000 1.018 164 W CA -1.159 56.336 57.345 0.249 0.000 1.245 164 W CB 1.078 30.633 29.460 0.158 0.000 1.356 164 W HN 0.624 nan 8.180 nan 0.000 0.443 165 R N 3.711 124.367 120.500 0.259 0.000 2.216 165 R HA 0.212 4.552 4.340 -0.000 0.000 0.332 165 R C 1.082 177.164 176.300 -0.363 0.000 1.056 165 R CA 0.879 56.647 56.100 -0.552 0.000 0.901 165 R CB 0.877 30.651 30.300 -0.876 0.000 1.039 165 R HN 0.633 nan 8.270 nan 0.000 0.456 166 T N 0.010 114.211 114.554 -0.589 0.000 3.037 166 T HA 0.273 4.623 4.350 -0.000 0.000 0.252 166 T C 0.778 175.271 174.700 -0.345 0.000 1.073 166 T CA 0.265 62.040 62.100 -0.542 0.000 1.091 166 T CB 0.695 69.126 68.868 -0.728 0.000 0.935 166 T HN 0.539 nan 8.240 nan 0.000 0.488 167 G N -0.183 108.386 108.800 -0.385 0.000 2.687 167 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 167 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 167 G C 0.053 174.771 174.900 -0.302 0.000 1.420 167 G CA -0.194 44.745 45.100 -0.269 0.000 0.796 167 G HN 0.017 nan 8.290 nan 0.000 0.485 168 E N -1.153 118.933 120.200 -0.189 0.000 2.114 168 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 168 E C 0.725 177.232 176.600 -0.155 0.000 1.008 168 E CA 1.500 57.810 56.400 -0.150 0.000 0.810 168 E CB 0.174 29.822 29.700 -0.087 0.000 0.739 168 E HN 0.202 nan 8.360 nan 0.000 0.456 169 Q N 0.244 119.962 119.800 -0.137 0.000 2.366 169 Q HA 0.181 4.521 4.340 -0.000 0.000 0.356 169 Q C -1.647 174.319 176.000 -0.056 0.000 0.866 169 Q CA -0.255 55.528 55.803 -0.032 0.000 1.109 169 Q CB 1.334 30.104 28.738 0.052 0.000 1.361 169 Q HN 0.143 nan 8.270 nan 0.000 0.404 170 S N -1.276 114.242 115.700 -0.303 0.000 2.536 170 S HA 0.865 5.335 4.470 -0.000 0.000 0.298 170 S C -0.865 173.470 174.600 -0.441 0.000 1.083 170 S CA -0.723 57.350 58.200 -0.211 0.000 0.995 170 S CB 1.487 64.586 63.200 -0.168 0.000 1.058 170 S HN 0.266 nan 8.310 nan 0.000 0.488 171 W N 0.399 121.611 121.300 -0.148 0.000 3.138 171 W HA 0.585 5.245 4.660 -0.000 0.000 0.331 171 W C -0.146 176.306 176.519 -0.111 0.000 1.166 171 W CA -0.778 56.488 57.345 -0.132 0.000 1.212 171 W CB 1.807 31.204 29.460 -0.106 0.000 1.399 171 W HN 0.493 nan 8.180 nan 0.000 0.514 172 R N 2.225 122.806 120.500 0.134 0.000 2.589 172 R HA 0.766 5.106 4.340 -0.000 0.000 0.293 172 R C -1.093 175.346 176.300 0.233 0.000 0.963 172 R CA -1.094 55.085 56.100 0.131 0.000 0.905 172 R CB 1.913 32.252 30.300 0.065 0.000 1.144 172 R HN 0.409 nan 8.270 nan 0.000 0.459 173 I N 3.176 123.849 120.570 0.172 0.000 2.433 173 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 173 I C -0.972 175.224 176.117 0.132 0.000 1.001 173 I CA -0.640 60.750 61.300 0.149 0.000 1.119 173 I CB 1.734 39.794 38.000 0.099 0.000 1.289 173 I HN 0.282 nan 8.210 nan 0.000 0.438 174 L N 8.552 129.851 121.223 0.127 0.000 2.454 174 L HA 0.496 4.836 4.340 -0.000 0.000 0.258 174 L C -2.481 174.429 176.870 0.067 0.000 1.025 174 L CA -1.098 53.807 54.840 0.108 0.000 0.901 174 L CB 1.214 43.354 42.059 0.135 0.000 1.210 174 L HN 0.322 nan 8.230 nan 0.000 0.457 175 P HA 0.391 nan 4.420 nan 0.000 0.285 175 P C -0.514 176.832 177.300 0.076 0.000 1.269 175 P CA -0.880 62.238 63.100 0.030 0.000 0.844 175 P CB 1.150 32.888 31.700 0.063 0.000 1.094 176 R N 0.557 121.100 120.500 0.071 0.000 2.698 176 R HA 0.180 4.520 4.340 -0.000 0.000 0.266 176 R C 1.725 178.182 176.300 0.261 0.000 1.026 176 R CA 0.235 56.440 56.100 0.174 0.000 1.102 176 R CB -0.117 30.313 30.300 0.216 0.000 0.978 176 R HN 0.516 nan 8.270 nan 0.000 0.436 177 A N 1.774 124.696 122.820 0.170 0.000 1.883 177 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 177 A C 2.080 179.729 177.584 0.109 0.000 1.186 177 A CA 2.130 54.239 52.037 0.121 0.000 0.624 177 A CB -0.826 18.221 19.000 0.079 0.000 0.822 177 A HN 0.848 nan 8.150 nan 0.000 0.444 178 S N -1.293 114.445 115.700 0.063 0.000 2.500 178 S HA -0.064 4.406 4.470 -0.000 0.000 0.239 178 S C 1.154 175.666 174.600 -0.146 0.000 0.989 178 S CA 1.147 59.301 58.200 -0.078 0.000 0.951 178 S CB -0.709 62.370 63.200 -0.202 0.000 0.759 178 S HN 0.403 nan 8.310 nan 0.000 0.523 179 F N 1.744 121.710 119.950 0.027 0.000 2.693 179 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 179 F C 2.252 178.099 175.800 0.078 0.000 1.097 179 F CA 0.003 58.027 58.000 0.040 0.000 1.330 179 F CB -0.399 38.606 39.000 0.007 0.000 1.067 179 F HN 0.142 nan 8.300 nan 0.000 0.565 180 T N -0.487 114.182 114.554 0.193 0.000 2.708 180 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 180 T C 1.949 176.688 174.700 0.065 0.000 1.037 180 T CA 1.645 63.822 62.100 0.129 0.000 1.146 180 T CB -0.140 68.787 68.868 0.098 0.000 0.865 180 T HN 0.382 nan 8.240 nan 0.000 0.435 181 E N 0.288 120.509 120.200 0.034 0.000 2.051 181 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 181 E C 2.154 178.619 176.600 -0.226 0.000 0.991 181 E CA 0.960 57.263 56.400 -0.162 0.000 0.799 181 E CB -0.201 29.461 29.700 -0.063 0.000 0.748 181 E HN 0.586 nan 8.360 nan 0.000 0.449 182 H N -0.002 119.046 119.070 -0.038 0.000 2.289 182 H HA -0.140 4.416 4.556 0.000 0.000 0.294 182 H C 1.805 177.224 175.328 0.152 0.000 1.095 182 H CA 2.278 58.388 56.048 0.103 0.000 1.256 182 H CB -0.113 29.754 29.762 0.175 0.000 1.359 182 H HN 0.218 nan 8.280 nan 0.000 0.487 183 T N 0.474 115.160 114.554 0.222 0.000 2.821 183 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 183 T C 2.360 177.145 174.700 0.141 0.000 1.046 183 T CA 1.073 63.285 62.100 0.186 0.000 1.139 183 T CB -0.332 68.644 68.868 0.179 0.000 0.871 183 T HN 0.131 nan 8.240 nan 0.000 0.454 184 V N 1.086 121.022 119.914 0.037 0.000 2.358 184 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 184 V C 2.476 178.608 176.094 0.064 0.000 1.047 184 V CA 1.530 63.837 62.300 0.012 0.000 1.035 184 V CB -0.599 31.166 31.823 -0.097 0.000 0.658 184 V HN 0.496 nan 8.190 nan 0.000 0.452 185 H N -1.800 117.276 119.070 0.011 0.000 2.319 185 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 185 H C 1.897 177.192 175.328 -0.054 0.000 1.092 185 H CA 1.816 57.845 56.048 -0.032 0.000 1.302 185 H CB -0.614 29.127 29.762 -0.036 0.000 1.373 185 H HN 0.625 nan 8.280 nan 0.000 0.497 186 W N 1.341 122.609 121.300 -0.053 0.000 2.318 186 W HA -0.202 4.458 4.660 -0.000 0.000 0.313 186 W C 2.252 178.750 176.519 -0.035 0.000 1.221 186 W CA 1.527 58.817 57.345 -0.092 0.000 1.266 186 W CB -0.611 28.749 29.460 -0.167 0.000 1.150 186 W HN 0.085 nan 8.180 nan 0.000 0.496 187 L N -0.094 121.247 121.223 0.196 0.000 2.093 187 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 187 L C 2.401 179.200 176.870 -0.119 0.000 1.085 187 L CA 1.355 56.231 54.840 0.060 0.000 0.755 187 L CB -0.678 41.492 42.059 0.186 0.000 0.904 187 L HN 0.041 nan 8.230 nan 0.000 0.435 188 I N -0.382 120.150 120.570 -0.063 0.000 2.286 188 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 188 I C 2.127 178.158 176.117 -0.142 0.000 1.104 188 I CA 1.355 62.616 61.300 -0.065 0.000 1.397 188 I CB -0.222 37.772 38.000 -0.010 0.000 1.072 188 I HN 0.274 nan 8.210 nan 0.000 0.417 189 D N 1.067 121.341 120.400 -0.209 0.000 2.123 189 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 189 D C 2.151 178.223 176.300 -0.379 0.000 0.992 189 D CA 1.573 55.399 54.000 -0.291 0.000 0.833 189 D CB 0.098 40.699 40.800 -0.331 0.000 0.954 189 D HN 0.318 nan 8.370 nan 0.000 0.455 190 A N -0.468 122.011 122.820 -0.569 0.000 2.014 190 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 190 A C 2.156 179.629 177.584 -0.185 0.000 1.163 190 A CA 0.955 52.667 52.037 -0.541 0.000 0.652 190 A CB -0.497 17.927 19.000 -0.959 0.000 0.808 190 A HN 0.314 nan 8.150 nan 0.000 0.449 191 M N 0.386 119.925 119.600 -0.101 0.000 2.349 191 M HA -0.099 4.381 4.480 -0.000 0.000 0.266 191 M C 2.260 178.579 176.300 0.030 0.000 1.076 191 M CA 1.307 56.661 55.300 0.091 0.000 1.126 191 M CB -0.215 32.411 32.600 0.043 0.000 1.392 191 M HN 0.552 nan 8.290 nan 0.000 0.440 192 S N 0.495 116.128 115.700 -0.110 0.000 2.383 192 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 192 S C 1.717 176.192 174.600 -0.207 0.000 1.030 192 S CA 1.650 59.772 58.200 -0.129 0.000 1.002 192 S CB -0.718 62.399 63.200 -0.138 0.000 0.829 192 S HN 0.610 nan 8.310 nan 0.000 0.467 193 E N 1.078 121.038 120.200 -0.401 0.000 2.114 193 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 193 E C 1.380 177.669 176.600 -0.519 0.000 1.008 193 E CA 1.506 57.569 56.400 -0.562 0.000 0.810 193 E CB -0.339 28.795 29.700 -0.944 0.000 0.739 193 E HN 0.717 nan 8.360 nan 0.000 0.456 194 F N 0.639 120.553 119.950 -0.060 0.000 2.502 194 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 194 F C 2.642 178.419 175.800 -0.038 0.000 1.111 194 F CA 0.812 58.785 58.000 -0.045 0.000 1.445 194 F CB -0.015 38.958 39.000 -0.044 0.000 1.081 194 F HN 0.081 nan 8.300 nan 0.000 0.558 195 S N -0.131 115.599 115.700 0.050 0.000 2.470 195 S HA 0.279 4.749 4.470 -0.000 0.000 0.225 195 S C 1.208 175.802 174.600 -0.009 0.000 1.006 195 S CA 0.034 58.248 58.200 0.023 0.000 0.934 195 S CB -0.573 62.630 63.200 0.005 0.000 0.778 195 S HN 0.149 nan 8.310 nan 0.000 0.517 196 A N 1.842 124.634 122.820 -0.047 0.000 2.346 196 A HA 0.726 5.046 4.320 -0.000 0.000 0.252 196 A C 0.730 178.294 177.584 -0.034 0.000 1.089 196 A CA -0.140 51.866 52.037 -0.053 0.000 0.797 196 A CB -0.380 18.567 19.000 -0.087 0.000 1.047 196 A HN 0.823 nan 8.150 nan 0.000 0.494 197 A N 0.581 123.383 122.820 -0.029 0.000 2.466 197 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 197 A C 0.429 177.999 177.584 -0.024 0.000 1.074 197 A CA -0.101 51.926 52.037 -0.018 0.000 0.774 197 A CB -0.131 18.859 19.000 -0.017 0.000 1.015 197 A HN 0.830 nan 8.150 nan 0.000 0.498 198 E N -0.125 120.070 120.200 -0.009 0.000 2.390 198 E HA 0.265 4.615 4.350 -0.000 0.000 0.261 198 E C 0.129 176.719 176.600 -0.017 0.000 1.076 198 E CA -0.349 56.045 56.400 -0.009 0.000 0.905 198 E CB 1.094 30.800 29.700 0.011 0.000 0.984 198 E HN 0.588 nan 8.360 nan 0.000 0.427 199 V N 0.950 120.851 119.914 -0.021 0.000 2.655 199 V HA 0.469 4.589 4.120 -0.000 0.000 0.300 199 V C 0.026 176.113 176.094 -0.012 0.000 1.044 199 V CA 0.716 63.003 62.300 -0.021 0.000 1.095 199 V CB -0.378 31.429 31.823 -0.026 0.000 0.952 199 V HN 0.945 nan 8.190 nan 0.000 0.485 200 A N 0.000 122.813 122.820 -0.012 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 200 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486