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 2zho_1_D DATA FIRST_RESID 6 DATA SEQUENCE AVTGVALDLD HAQIGLIGIP DQPGIAAKVF QALAERGIAV DMIIQGVPXX DATA SEQUENCE XPSRQQMAFT VKKDFAQEAL EALEPVLAEI GGEAILRPDI AKVSIVGVGL DATA SEQUENCE ASTPEVPAKM FQAVASTGAN IEMIATSEVR ISVIIPAEYA EAALRAVHQA DATA SEQUENCE FE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.467 177.584 -0.196 0.000 1.274 6 A CA 0.000 51.958 52.037 -0.131 0.000 0.836 6 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 7 V N 0.958 120.704 119.914 -0.280 0.000 2.532 7 V HA 0.723 4.842 4.120 -0.002 0.000 0.295 7 V C 0.023 175.998 176.094 -0.198 0.000 1.041 7 V CA 0.334 62.435 62.300 -0.331 0.000 0.926 7 V CB 0.976 32.412 31.823 -0.646 0.000 0.992 7 V HN 1.033 nan 8.190 nan 0.000 0.457 8 T N -0.127 114.334 114.554 -0.155 0.000 3.410 8 T HA 0.735 5.084 4.350 -0.002 0.000 0.328 8 T C 0.202 174.848 174.700 -0.090 0.000 1.567 8 T CA 0.065 62.104 62.100 -0.101 0.000 1.626 8 T CB -0.165 68.661 68.868 -0.071 0.000 0.939 8 T HN 2.303 nan 8.240 nan 0.000 0.656 9 G N 0.851 109.585 108.800 -0.110 0.000 2.570 9 G HA2 0.343 4.302 3.960 -0.002 0.000 0.686 9 G HA3 0.343 4.302 3.960 -0.002 0.000 0.686 9 G C -0.908 173.947 174.900 -0.074 0.000 1.257 9 G CA -0.421 44.626 45.100 -0.089 0.000 0.846 9 G HN 1.700 nan 8.290 nan 0.000 0.627 10 V N -2.496 117.397 119.914 -0.036 0.000 3.114 10 V HA 1.043 5.162 4.120 -0.002 0.000 0.308 10 V C 0.197 176.324 176.094 0.055 0.000 1.168 10 V CA -0.464 61.847 62.300 0.019 0.000 1.015 10 V CB 1.643 33.498 31.823 0.054 0.000 1.050 10 V HN 2.785 nan 8.190 nan 0.000 0.433 11 A N 2.255 125.111 122.820 0.061 0.000 2.411 11 A HA 0.743 5.062 4.320 -0.002 0.000 0.285 11 A C -0.069 177.558 177.584 0.071 0.000 1.129 11 A CA -0.344 51.731 52.037 0.063 0.000 0.736 11 A CB 1.589 20.614 19.000 0.043 0.000 1.186 11 A HN 1.385 nan 8.150 nan 0.000 0.445 12 L N 2.123 123.394 121.223 0.079 0.000 2.095 12 L HA 0.068 4.407 4.340 -0.002 0.000 0.204 12 L C 0.969 177.880 176.870 0.068 0.000 1.080 12 L CA 1.392 56.278 54.840 0.077 0.000 0.759 12 L CB -0.380 41.726 42.059 0.078 0.000 0.914 12 L HN 0.799 nan 8.230 nan 0.000 0.439 13 D N 1.970 122.408 120.400 0.065 0.000 7.219 13 D HA -0.173 4.466 4.640 -0.002 0.000 0.206 13 D C -0.009 176.330 176.300 0.065 0.000 1.487 13 D CA 0.515 54.554 54.000 0.064 0.000 0.905 13 D CB -0.280 40.552 40.800 0.053 0.000 1.584 13 D HN 0.350 nan 8.370 nan 0.000 0.920 14 L N 1.281 122.558 121.223 0.089 0.000 2.506 14 L HA 0.203 4.542 4.340 -0.002 0.000 0.281 14 L C 0.798 177.695 176.870 0.046 0.000 1.228 14 L CA 0.078 54.975 54.840 0.095 0.000 0.850 14 L CB 0.341 42.486 42.059 0.142 0.000 1.110 14 L HN 0.083 nan 8.230 nan 0.000 0.496 15 D N -0.142 120.236 120.400 -0.037 0.000 2.387 15 D HA 0.126 4.765 4.640 -0.002 0.000 0.251 15 D C 0.228 176.522 176.300 -0.010 0.000 1.141 15 D CA -0.384 53.479 54.000 -0.228 0.000 0.987 15 D CB 0.871 41.564 40.800 -0.178 0.000 1.116 15 D HN 0.699 nan 8.370 nan 0.000 0.491 16 H N 0.357 119.448 119.070 0.035 0.000 2.296 16 H HA 0.378 4.933 4.556 -0.002 0.000 0.328 16 H C -0.174 175.168 175.328 0.025 0.000 1.162 16 H CA 0.311 56.380 56.048 0.034 0.000 1.717 16 H CB -0.545 29.244 29.762 0.046 0.000 1.514 16 H HN 0.399 nan 8.280 nan 0.000 0.621 17 A N 0.930 123.847 122.820 0.162 0.000 2.371 17 A HA 0.370 4.689 4.320 -0.002 0.000 0.311 17 A C -0.568 177.022 177.584 0.010 0.000 1.068 17 A CA -0.601 51.479 52.037 0.072 0.000 0.744 17 A CB 1.679 20.719 19.000 0.067 0.000 1.239 17 A HN 0.369 nan 8.150 nan 0.000 0.435 18 Q N 2.498 122.278 119.800 -0.033 0.000 2.331 18 Q HA 0.432 4.771 4.340 -0.002 0.000 0.257 18 Q C -1.354 174.528 176.000 -0.196 0.000 0.957 18 Q CA -0.367 55.372 55.803 -0.107 0.000 0.923 18 Q CB 0.897 29.589 28.738 -0.077 0.000 1.212 18 Q HN 0.713 nan 8.270 nan 0.000 0.443 19 I N 4.615 124.949 120.570 -0.392 0.000 2.428 19 I HA 0.505 4.674 4.170 -0.002 0.000 0.279 19 I C -0.769 174.895 176.117 -0.755 0.000 1.040 19 I CA -0.037 60.966 61.300 -0.496 0.000 1.171 19 I CB 0.485 38.241 38.000 -0.406 0.000 1.312 19 I HN 0.717 nan 8.210 nan 0.000 0.470 20 G N 7.681 116.250 108.800 -0.386 0.000 2.417 20 G HA2 0.588 4.547 3.960 -0.002 0.000 0.334 20 G HA3 0.588 4.547 3.960 -0.002 0.000 0.334 20 G C -0.981 173.847 174.900 -0.120 0.000 1.150 20 G CA -0.565 44.383 45.100 -0.253 0.000 0.923 20 G HN 0.411 nan 8.290 nan 0.000 0.485 21 L N 2.159 123.368 121.223 -0.023 0.000 2.282 21 L HA 0.503 4.842 4.340 -0.002 0.000 0.288 21 L C -0.060 176.822 176.870 0.021 0.000 1.033 21 L CA -1.093 53.760 54.840 0.021 0.000 0.807 21 L CB 0.989 43.097 42.059 0.083 0.000 1.209 21 L HN 0.241 nan 8.230 nan 0.000 0.423 22 I N 1.726 122.303 120.570 0.011 0.000 2.525 22 I HA 0.486 4.655 4.170 -0.002 0.000 0.301 22 I C 1.080 177.207 176.117 0.016 0.000 0.992 22 I CA -0.255 61.051 61.300 0.011 0.000 1.162 22 I CB 1.590 39.591 38.000 0.001 0.000 1.332 22 I HN 0.805 nan 8.210 nan 0.000 0.458 23 G N 4.878 113.688 108.800 0.016 0.000 2.198 23 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.257 23 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.257 23 G C -0.108 174.804 174.900 0.021 0.000 1.042 23 G CA 0.414 45.524 45.100 0.016 0.000 0.791 23 G HN 0.640 nan 8.290 nan 0.000 0.502 24 I N -1.855 118.732 120.570 0.028 0.000 2.577 24 I HA 0.791 4.960 4.170 -0.002 0.000 0.300 24 I C -1.820 174.314 176.117 0.028 0.000 0.990 24 I CA -3.417 57.903 61.300 0.033 0.000 1.283 24 I CB 0.968 38.996 38.000 0.047 0.000 1.411 24 I HN -0.060 nan 8.210 nan 0.000 0.515 25 P HA 0.075 nan 4.420 nan 0.000 0.275 25 P C -0.802 176.512 177.300 0.023 0.000 1.228 25 P CA -0.055 63.058 63.100 0.021 0.000 0.786 25 P CB 0.722 32.433 31.700 0.019 0.000 0.927 26 D N 2.456 122.867 120.400 0.018 0.000 2.845 26 D HA 0.070 4.709 4.640 -0.002 0.000 0.235 26 D C -0.381 175.928 176.300 0.014 0.000 1.158 26 D CA 0.260 54.270 54.000 0.017 0.000 0.990 26 D CB -0.270 40.539 40.800 0.014 0.000 1.094 26 D HN 0.113 nan 8.370 nan 0.000 0.486 27 Q N 1.016 120.826 119.800 0.016 0.000 2.377 27 Q HA 0.439 4.778 4.340 -0.002 0.000 0.271 27 Q C -2.287 173.720 176.000 0.012 0.000 1.077 27 Q CA -2.157 53.654 55.803 0.012 0.000 0.820 27 Q CB 1.390 30.135 28.738 0.013 0.000 1.347 27 Q HN 0.150 nan 8.270 nan 0.000 0.444 28 P HA -0.037 nan 4.420 nan 0.000 0.266 28 P C 0.623 177.926 177.300 0.006 0.000 1.180 28 P CA 1.311 64.413 63.100 0.003 0.000 0.765 28 P CB 0.314 32.015 31.700 0.000 0.000 0.806 29 G N 1.465 110.267 108.800 0.003 0.000 2.166 29 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.260 29 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.260 29 G C 0.852 175.764 174.900 0.020 0.000 0.986 29 G CA 0.307 45.411 45.100 0.007 0.000 0.683 29 G HN 0.438 nan 8.290 nan 0.000 0.527 30 I N 1.146 121.732 120.570 0.026 0.000 2.193 30 I HA 0.130 4.299 4.170 -0.002 0.000 0.240 30 I C 3.024 179.179 176.117 0.064 0.000 1.084 30 I CA 2.199 63.524 61.300 0.042 0.000 1.365 30 I CB -0.564 37.463 38.000 0.044 0.000 1.064 30 I HN 0.331 nan 8.210 nan 0.000 0.410 31 A N 0.163 123.022 122.820 0.065 0.000 2.024 31 A HA -0.134 4.185 4.320 -0.002 0.000 0.220 31 A C 2.463 180.121 177.584 0.123 0.000 1.164 31 A CA 1.768 53.871 52.037 0.110 0.000 0.643 31 A CB -0.982 18.041 19.000 0.038 0.000 0.806 31 A HN 0.421 nan 8.150 nan 0.000 0.451 32 A N 0.126 122.976 122.820 0.051 0.000 1.855 32 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 32 A C 2.119 179.748 177.584 0.076 0.000 1.191 32 A CA 1.661 53.723 52.037 0.042 0.000 0.613 32 A CB -0.421 18.586 19.000 0.010 0.000 0.829 32 A HN 0.513 nan 8.150 nan 0.000 0.442 33 K N -0.257 120.179 120.400 0.060 0.000 2.057 33 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 33 K C 1.945 178.576 176.600 0.051 0.000 1.049 33 K CA 1.440 57.756 56.287 0.049 0.000 0.931 33 K CB -0.518 32.005 32.500 0.038 0.000 0.714 33 K HN 0.327 nan 8.250 nan 0.000 0.440 34 V N 1.041 120.995 119.914 0.067 0.000 2.233 34 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 34 V C 2.087 178.136 176.094 -0.075 0.000 1.050 34 V CA 1.882 64.188 62.300 0.009 0.000 1.010 34 V CB -0.606 31.234 31.823 0.028 0.000 0.637 34 V HN 0.145 nan 8.190 nan 0.000 0.444 35 F N 0.149 120.019 119.950 -0.135 0.000 2.365 35 F HA -0.152 4.374 4.527 -0.002 0.000 0.300 35 F C 2.500 178.246 175.800 -0.090 0.000 1.090 35 F CA 1.665 59.574 58.000 -0.151 0.000 1.408 35 F CB -0.490 38.426 39.000 -0.140 0.000 1.060 35 F HN 0.181 nan 8.300 nan 0.000 0.534 36 Q N 0.882 120.739 119.800 0.095 0.000 2.020 36 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 36 Q C 2.236 178.245 176.000 0.015 0.000 0.982 36 Q CA 2.219 58.051 55.803 0.049 0.000 0.838 36 Q CB -0.598 28.163 28.738 0.039 0.000 0.899 36 Q HN 0.275 nan 8.270 nan 0.000 0.423 37 A N -0.134 122.686 122.820 -0.002 0.000 2.015 37 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 37 A C 1.985 179.556 177.584 -0.022 0.000 1.163 37 A CA 1.156 53.189 52.037 -0.006 0.000 0.646 37 A CB -0.525 18.475 19.000 -0.001 0.000 0.806 37 A HN 0.469 nan 8.150 nan 0.000 0.448 38 L N -1.380 119.798 121.223 -0.075 0.000 2.492 38 L HA 0.043 4.382 4.340 -0.002 0.000 0.223 38 L C 2.675 179.515 176.870 -0.049 0.000 1.132 38 L CA 0.528 55.310 54.840 -0.096 0.000 0.850 38 L CB -0.101 41.792 42.059 -0.276 0.000 0.966 38 L HN 0.428 nan 8.230 nan 0.000 0.454 39 A N -0.461 122.348 122.820 -0.019 0.000 1.887 39 A HA -0.064 4.255 4.320 -0.002 0.000 0.212 39 A C 2.075 179.670 177.584 0.018 0.000 1.198 39 A CA 0.435 52.478 52.037 0.009 0.000 0.628 39 A CB -0.120 18.896 19.000 0.028 0.000 0.847 39 A HN 0.249 nan 8.150 nan 0.000 0.449 40 E N 0.514 120.725 120.200 0.018 0.000 2.108 40 E HA -0.249 4.100 4.350 -0.002 0.000 0.203 40 E C 1.852 178.473 176.600 0.034 0.000 1.022 40 E CA 1.351 57.764 56.400 0.023 0.000 0.823 40 E CB -0.368 29.343 29.700 0.019 0.000 0.744 40 E HN 0.444 nan 8.360 nan 0.000 0.456 41 R N -0.558 119.968 120.500 0.043 0.000 2.240 41 R HA 0.053 4.392 4.340 -0.002 0.000 0.203 41 R C 1.117 177.480 176.300 0.105 0.000 1.011 41 R CA 0.745 56.891 56.100 0.075 0.000 1.007 41 R CB -0.118 30.237 30.300 0.091 0.000 0.911 41 R HN 0.280 nan 8.270 nan 0.000 0.468 42 G N 2.392 111.230 108.800 0.063 0.000 2.353 42 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.294 42 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.294 42 G C -0.175 174.734 174.900 0.014 0.000 1.077 42 G CA -0.029 45.095 45.100 0.039 0.000 1.098 42 G HN 0.265 nan 8.290 nan 0.000 0.511 43 I N 0.538 121.106 120.570 -0.004 0.000 2.378 43 I HA 0.639 4.808 4.170 -0.002 0.000 0.291 43 I C 0.892 176.943 176.117 -0.110 0.000 0.992 43 I CA -0.830 60.425 61.300 -0.073 0.000 1.154 43 I CB 1.816 39.874 38.000 0.095 0.000 1.315 43 I HN 0.416 nan 8.210 nan 0.000 0.448 44 A N 5.782 128.500 122.820 -0.169 0.000 2.466 44 A HA 0.452 4.771 4.320 -0.002 0.000 0.238 44 A C -0.117 177.432 177.584 -0.059 0.000 1.074 44 A CA -0.090 51.883 52.037 -0.106 0.000 0.774 44 A CB 0.410 19.334 19.000 -0.128 0.000 1.015 44 A HN 0.522 nan 8.150 nan 0.000 0.498 45 V N 2.926 122.830 119.914 -0.016 0.000 2.325 45 V HA 0.122 4.241 4.120 -0.002 0.000 0.280 45 V C 0.646 176.777 176.094 0.062 0.000 1.016 45 V CA 0.077 62.394 62.300 0.028 0.000 0.818 45 V CB 0.924 32.760 31.823 0.021 0.000 1.019 45 V HN 1.136 nan 8.190 nan 0.000 0.434 46 D N 4.274 124.701 120.400 0.047 0.000 2.123 46 D HA 0.018 4.657 4.640 -0.002 0.000 0.200 46 D C 0.700 177.034 176.300 0.056 0.000 0.976 46 D CA 1.674 55.691 54.000 0.028 0.000 0.831 46 D CB 0.307 41.102 40.800 -0.008 0.000 0.974 46 D HN 0.439 nan 8.370 nan 0.000 0.469 47 M N -0.269 119.386 119.600 0.092 0.000 2.631 47 M HA 0.378 4.857 4.480 -0.002 0.000 0.288 47 M C -1.471 174.933 176.300 0.174 0.000 1.260 47 M CA -0.993 54.370 55.300 0.104 0.000 0.842 47 M CB 3.292 35.935 32.600 0.072 0.000 1.743 47 M HN -0.175 nan 8.290 nan 0.000 0.461 48 I N 2.193 122.858 120.570 0.159 0.000 2.743 48 I HA 0.524 4.693 4.170 -0.002 0.000 0.292 48 I C -2.105 174.095 176.117 0.139 0.000 1.343 48 I CA -0.473 60.954 61.300 0.212 0.000 1.038 48 I CB 2.207 40.361 38.000 0.255 0.000 1.311 48 I HN 0.529 nan 8.210 nan 0.000 0.426 49 I N 6.150 126.809 120.570 0.148 0.000 2.722 49 I HA 0.364 4.533 4.170 -0.002 0.000 0.295 49 I C 0.130 176.305 176.117 0.096 0.000 1.161 49 I CA -0.366 60.988 61.300 0.090 0.000 1.032 49 I CB 2.299 40.333 38.000 0.057 0.000 1.244 49 I HN 0.599 nan 8.210 nan 0.000 0.421 50 Q N 2.696 122.533 119.800 0.063 0.000 3.081 50 Q HA 0.736 5.075 4.340 -0.002 0.000 0.214 50 Q C 0.231 176.254 176.000 0.039 0.000 1.170 50 Q CA -0.379 55.458 55.803 0.057 0.000 0.310 50 Q CB 1.595 30.358 28.738 0.041 0.000 5.825 50 Q HN 0.897 nan 8.270 nan 0.000 0.316 51 G N -0.599 108.216 108.800 0.026 0.000 2.356 51 G HA2 0.238 4.197 3.960 -0.002 0.000 0.300 51 G HA3 0.238 4.197 3.960 -0.002 0.000 0.300 51 G C -2.052 172.856 174.900 0.013 0.000 1.331 51 G CA -0.115 44.995 45.100 0.017 0.000 0.905 51 G HN 0.364 nan 8.290 nan 0.000 0.587 52 V N 1.962 121.882 119.914 0.009 0.000 2.791 52 V HA 0.506 4.625 4.120 -0.002 0.000 0.258 52 V C -1.688 174.410 176.094 0.006 0.000 0.875 52 V CA -0.747 61.558 62.300 0.007 0.000 0.922 52 V CB 0.026 31.852 31.823 0.005 0.000 1.034 52 V HN 0.868 nan 8.190 nan 0.000 0.492 58 S N -0.114 115.591 115.700 0.007 0.000 2.478 58 S HA 0.436 4.905 4.470 -0.002 0.000 0.222 58 S C 1.377 175.984 174.600 0.011 0.000 1.008 58 S CA 1.241 59.446 58.200 0.009 0.000 0.928 58 S CB -0.212 62.992 63.200 0.008 0.000 0.781 58 S HN 0.506 nan 8.310 nan 0.000 0.518 59 R N 0.507 121.013 120.500 0.011 0.000 2.643 59 R HA 0.852 5.191 4.340 -0.002 0.000 0.272 59 R C -0.259 176.051 176.300 0.015 0.000 0.995 59 R CA -0.586 55.523 56.100 0.013 0.000 1.032 59 R CB 0.252 30.559 30.300 0.012 0.000 1.126 59 R HN 0.535 nan 8.270 nan 0.000 0.505 60 Q N -0.291 119.521 119.800 0.020 0.000 2.707 60 Q HA 0.428 4.767 4.340 -0.002 0.000 0.307 60 Q C -1.720 174.298 176.000 0.030 0.000 0.934 60 Q CA -0.681 55.137 55.803 0.024 0.000 0.753 60 Q CB 2.349 31.104 28.738 0.028 0.000 1.478 60 Q HN 0.804 nan 8.270 nan 0.000 0.458 61 Q N 1.025 120.847 119.800 0.036 0.000 2.386 61 Q HA 0.503 4.842 4.340 -0.002 0.000 0.274 61 Q C -1.717 174.320 176.000 0.060 0.000 1.011 61 Q CA -0.418 55.410 55.803 0.041 0.000 0.867 61 Q CB 1.726 30.479 28.738 0.025 0.000 1.409 61 Q HN 0.732 nan 8.270 nan 0.000 0.395 62 M N 0.820 120.469 119.600 0.082 0.000 2.775 62 M HA 0.966 5.445 4.480 -0.002 0.000 0.296 62 M C -1.276 175.084 176.300 0.101 0.000 1.248 62 M CA -0.875 54.502 55.300 0.129 0.000 0.800 62 M CB 2.780 35.511 32.600 0.218 0.000 1.765 62 M HN 0.917 nan 8.290 nan 0.000 0.472 63 A N 1.754 124.661 122.820 0.146 0.000 2.508 63 A HA 0.609 4.928 4.320 -0.002 0.000 0.297 63 A C -1.659 175.992 177.584 0.113 0.000 1.036 63 A CA -0.665 51.387 52.037 0.026 0.000 0.957 63 A CB 0.282 19.276 19.000 -0.009 0.000 1.428 63 A HN 0.740 nan 8.150 nan 0.000 0.393 64 F N 0.264 120.219 119.950 0.009 0.000 2.611 64 F HA 0.938 5.464 4.527 -0.002 0.000 0.324 64 F C 0.182 175.978 175.800 -0.007 0.000 1.061 64 F CA -0.501 57.502 58.000 0.006 0.000 0.954 64 F CB 1.788 40.774 39.000 -0.023 0.000 1.301 64 F HN 0.494 nan 8.300 nan 0.000 0.482 65 T N 0.593 115.262 114.554 0.192 0.000 2.807 65 T HA 0.746 5.095 4.350 -0.002 0.000 0.279 65 T C -0.684 174.093 174.700 0.129 0.000 0.993 65 T CA -0.380 61.774 62.100 0.091 0.000 0.970 65 T CB 1.139 70.036 68.868 0.048 0.000 0.950 65 T HN 1.331 nan 8.240 nan 0.000 0.441 66 V N -1.274 118.704 119.914 0.107 0.000 3.164 66 V HA 1.034 5.153 4.120 -0.002 0.000 0.313 66 V C 0.276 176.438 176.094 0.113 0.000 1.188 66 V CA -1.202 61.162 62.300 0.107 0.000 1.058 66 V CB 0.583 32.504 31.823 0.164 0.000 1.110 66 V HN 1.267 nan 8.190 nan 0.000 0.453 67 K N 0.392 120.879 120.400 0.145 0.000 2.295 67 K HA 0.392 4.711 4.320 -0.002 0.000 0.270 67 K C 0.843 177.655 176.600 0.354 0.000 1.011 67 K CA 0.153 56.635 56.287 0.325 0.000 0.953 67 K CB -0.093 32.592 32.500 0.308 0.000 0.956 67 K HN 0.809 nan 8.250 nan 0.000 0.477 68 K N 0.974 121.581 120.400 0.344 0.000 1.977 68 K HA -0.142 4.177 4.320 -0.002 0.000 0.218 68 K C 1.263 177.926 176.600 0.106 0.000 1.051 68 K CA 2.103 58.457 56.287 0.110 0.000 0.953 68 K CB -0.154 32.275 32.500 -0.118 0.000 0.727 68 K HN 0.988 nan 8.250 nan 0.000 0.445 69 D N -0.567 119.894 120.400 0.102 0.000 2.368 69 D HA -0.107 4.532 4.640 -0.002 0.000 0.250 69 D C 0.845 177.173 176.300 0.045 0.000 1.142 69 D CA 0.467 54.499 54.000 0.055 0.000 0.925 69 D CB -0.457 40.364 40.800 0.037 0.000 0.896 69 D HN 0.135 nan 8.370 nan 0.000 0.525 70 F N -0.448 119.532 119.950 0.049 0.000 2.880 70 F HA 0.418 4.944 4.527 -0.002 0.000 0.346 70 F C 2.291 178.117 175.800 0.043 0.000 1.054 70 F CA -0.187 57.841 58.000 0.046 0.000 1.151 70 F CB 0.396 39.431 39.000 0.058 0.000 1.066 70 F HN 0.041 nan 8.300 nan 0.000 0.566 71 A N -0.179 122.751 122.820 0.183 0.000 1.972 71 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 71 A C 2.149 179.767 177.584 0.057 0.000 1.169 71 A CA 1.401 53.505 52.037 0.112 0.000 0.635 71 A CB -0.297 18.750 19.000 0.079 0.000 0.810 71 A HN 0.241 nan 8.150 nan 0.000 0.446 72 Q N -0.339 119.474 119.800 0.022 0.000 1.965 72 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 72 Q C 1.989 177.986 176.000 -0.006 0.000 0.981 72 Q CA 1.692 57.491 55.803 -0.007 0.000 0.834 72 Q CB -0.749 27.969 28.738 -0.033 0.000 0.900 72 Q HN 0.854 nan 8.270 nan 0.000 0.426 73 E N 0.156 120.336 120.200 -0.033 0.000 2.219 73 E HA -0.200 4.149 4.350 -0.002 0.000 0.198 73 E C 1.646 178.269 176.600 0.037 0.000 0.998 73 E CA 0.940 57.325 56.400 -0.026 0.000 0.818 73 E CB 0.119 29.760 29.700 -0.099 0.000 0.741 73 E HN 0.302 nan 8.360 nan 0.000 0.477 74 A N 1.102 123.969 122.820 0.079 0.000 1.832 74 A HA -0.052 4.267 4.320 -0.002 0.000 0.214 74 A C 2.632 180.268 177.584 0.087 0.000 1.204 74 A CA 1.704 53.809 52.037 0.112 0.000 0.606 74 A CB -1.299 17.801 19.000 0.166 0.000 0.849 74 A HN 0.322 nan 8.150 nan 0.000 0.445 75 L N -0.493 120.766 121.223 0.060 0.000 2.187 75 L HA -0.127 4.212 4.340 -0.002 0.000 0.213 75 L C 2.362 179.250 176.870 0.029 0.000 1.100 75 L CA 2.880 57.742 54.840 0.036 0.000 0.765 75 L CB -1.453 40.609 42.059 0.004 0.000 0.904 75 L HN 0.638 nan 8.230 nan 0.000 0.437 76 E N -0.126 120.088 120.200 0.024 0.000 2.028 76 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 76 E C 2.515 179.128 176.600 0.022 0.000 0.984 76 E CA 1.276 57.685 56.400 0.015 0.000 0.800 76 E CB -0.056 29.646 29.700 0.004 0.000 0.758 76 E HN 0.708 nan 8.360 nan 0.000 0.448 77 A N 1.319 124.157 122.820 0.031 0.000 2.070 77 A HA -0.111 4.208 4.320 -0.002 0.000 0.220 77 A C 1.908 179.511 177.584 0.031 0.000 1.159 77 A CA 0.589 52.644 52.037 0.030 0.000 0.656 77 A CB -0.344 18.678 19.000 0.036 0.000 0.800 77 A HN 0.226 nan 8.150 nan 0.000 0.453 78 L N -0.186 121.063 121.223 0.045 0.000 2.749 78 L HA 0.087 4.426 4.340 -0.002 0.000 0.245 78 L C 0.562 177.455 176.870 0.037 0.000 1.156 78 L CA 1.014 55.885 54.840 0.051 0.000 0.890 78 L CB -1.497 40.611 42.059 0.083 0.000 1.036 78 L HN 0.558 nan 8.230 nan 0.000 0.441 79 E N -0.720 119.496 120.200 0.027 0.000 2.224 79 E HA 0.281 4.630 4.350 -0.002 0.000 0.265 79 E C -1.490 175.120 176.600 0.017 0.000 0.878 79 E CA -1.559 54.853 56.400 0.020 0.000 0.759 79 E CB 1.916 31.625 29.700 0.016 0.000 1.164 79 E HN -0.096 nan 8.360 nan 0.000 0.414 80 P HA -0.275 nan 4.420 nan 0.000 0.211 80 P C 1.165 178.478 177.300 0.022 0.000 0.906 80 P CA 2.023 65.133 63.100 0.017 0.000 1.017 80 P CB -0.091 31.619 31.700 0.016 0.000 0.717 81 V N -4.307 115.622 119.914 0.026 0.000 3.235 81 V HA -0.023 4.096 4.120 -0.002 0.000 0.259 81 V C 2.150 178.260 176.094 0.027 0.000 1.133 81 V CA 0.794 63.109 62.300 0.025 0.000 1.128 81 V CB -1.252 30.587 31.823 0.026 0.000 0.757 81 V HN -0.071 nan 8.190 nan 0.000 0.469 82 L N 1.743 122.985 121.223 0.031 0.000 2.081 82 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 82 L C 2.892 179.775 176.870 0.022 0.000 1.080 82 L CA 2.140 56.998 54.840 0.029 0.000 0.754 82 L CB -1.659 40.419 42.059 0.031 0.000 0.893 82 L HN 0.437 nan 8.230 nan 0.000 0.433 83 A N -0.917 121.915 122.820 0.019 0.000 1.908 83 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 83 A C 2.384 179.977 177.584 0.014 0.000 1.181 83 A CA 1.951 53.996 52.037 0.015 0.000 0.627 83 A CB -0.536 18.471 19.000 0.013 0.000 0.818 83 A HN 0.540 nan 8.150 nan 0.000 0.445 84 E N -0.780 119.429 120.200 0.016 0.000 2.158 84 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 84 E C 1.675 178.285 176.600 0.017 0.000 0.982 84 E CA 0.914 57.323 56.400 0.015 0.000 0.823 84 E CB -0.045 29.664 29.700 0.015 0.000 0.766 84 E HN 0.507 nan 8.360 nan 0.000 0.468 85 I N 0.269 120.851 120.570 0.020 0.000 2.368 85 I HA 0.195 4.364 4.170 -0.002 0.000 0.238 85 I C 1.418 177.548 176.117 0.021 0.000 1.076 85 I CA 1.549 62.863 61.300 0.023 0.000 1.397 85 I CB -0.621 37.397 38.000 0.030 0.000 1.141 85 I HN 0.226 nan 8.210 nan 0.000 0.430 86 G N -0.764 108.049 108.800 0.022 0.000 2.335 86 G HA2 0.455 4.414 3.960 -0.002 0.000 0.592 86 G HA3 0.455 4.414 3.960 -0.002 0.000 0.592 86 G C -0.106 174.807 174.900 0.022 0.000 1.442 86 G CA -0.173 44.939 45.100 0.020 0.000 0.976 86 G HN 0.867 nan 8.290 nan 0.000 0.652 87 G N -0.014 108.797 108.800 0.018 0.000 2.828 87 G HA2 0.475 4.434 3.960 -0.002 0.000 0.463 87 G HA3 0.475 4.434 3.960 -0.002 0.000 0.463 87 G C -0.225 174.686 174.900 0.017 0.000 1.394 87 G CA 1.019 46.130 45.100 0.018 0.000 0.862 87 G HN 2.361 nan 8.290 nan 0.000 0.540 88 E N -0.562 119.646 120.200 0.014 0.000 2.408 88 E HA 0.722 5.071 4.350 -0.002 0.000 0.275 88 E C 0.105 176.707 176.600 0.002 0.000 0.935 88 E CA -0.505 55.900 56.400 0.009 0.000 0.775 88 E CB 1.598 31.300 29.700 0.003 0.000 1.277 88 E HN 1.836 nan 8.360 nan 0.000 0.455 89 A N 1.440 124.258 122.820 -0.003 0.000 2.313 89 A HA 0.644 4.963 4.320 -0.002 0.000 0.261 89 A C -0.039 177.520 177.584 -0.042 0.000 1.090 89 A CA -0.491 51.530 52.037 -0.027 0.000 0.807 89 A CB 0.160 19.148 19.000 -0.021 0.000 1.055 89 A HN 0.559 nan 8.150 nan 0.000 0.492 90 I N 0.950 121.475 120.570 -0.075 0.000 2.586 90 I HA 0.142 4.311 4.170 -0.002 0.000 0.281 90 I C -1.089 174.973 176.117 -0.092 0.000 1.145 90 I CA -0.383 60.875 61.300 -0.069 0.000 1.073 90 I CB 1.472 39.438 38.000 -0.057 0.000 1.238 90 I HN 0.448 nan 8.210 nan 0.000 0.461 91 L N 5.788 126.970 121.223 -0.069 0.000 2.439 91 L HA 0.698 5.037 4.340 -0.002 0.000 0.269 91 L C 0.862 177.704 176.870 -0.047 0.000 1.179 91 L CA 1.221 56.023 54.840 -0.063 0.000 0.828 91 L CB 0.584 42.620 42.059 -0.039 0.000 1.106 91 L HN 0.826 nan 8.230 nan 0.000 0.467 92 R N 1.599 122.075 120.500 -0.040 0.000 4.015 92 R HA -0.127 4.212 4.340 -0.002 0.000 0.436 92 R C -2.552 173.741 176.300 -0.011 0.000 0.243 92 R CA 0.133 56.216 56.100 -0.028 0.000 1.380 92 R CB -3.317 26.959 30.300 -0.040 0.000 1.148 92 R HN 0.601 nan 8.270 nan 0.000 0.490 93 P HA 0.368 nan 4.420 nan 0.000 0.239 93 P C 0.907 178.219 177.300 0.019 0.000 1.215 93 P CA 2.087 65.198 63.100 0.018 0.000 0.654 93 P CB -0.172 31.543 31.700 0.026 0.000 1.146 94 D N -1.312 119.103 120.400 0.025 0.000 2.811 94 D HA -0.126 4.513 4.640 -0.002 0.000 0.231 94 D C 0.037 176.364 176.300 0.044 0.000 1.157 94 D CA 1.158 55.177 54.000 0.031 0.000 0.716 94 D CB -2.579 38.235 40.800 0.023 0.000 1.077 94 D HN 0.429 nan 8.370 nan 0.000 0.428 95 I N -4.887 115.712 120.570 0.048 0.000 2.608 95 I HA 0.885 5.053 4.170 -0.002 0.000 0.295 95 I C 0.106 176.262 176.117 0.066 0.000 1.049 95 I CA -1.413 59.918 61.300 0.052 0.000 1.063 95 I CB 1.953 39.973 38.000 0.033 0.000 1.248 95 I HN 0.697 nan 8.210 nan 0.000 0.424 96 A N 4.564 127.425 122.820 0.069 0.000 2.337 96 A HA 0.793 5.112 4.320 -0.002 0.000 0.331 96 A C -0.545 177.077 177.584 0.062 0.000 1.137 96 A CA -0.834 51.247 52.037 0.074 0.000 0.807 96 A CB 1.202 20.253 19.000 0.085 0.000 1.250 96 A HN 0.806 nan 8.150 nan 0.000 0.468 97 K N 2.131 122.568 120.400 0.062 0.000 2.464 97 K HA 0.517 4.836 4.320 -0.002 0.000 0.252 97 K C -1.605 175.032 176.600 0.063 0.000 1.000 97 K CA -0.315 56.004 56.287 0.052 0.000 0.951 97 K CB 1.004 33.525 32.500 0.034 0.000 1.183 97 K HN 0.422 nan 8.250 nan 0.000 0.445 98 V N 3.633 123.592 119.914 0.075 0.000 2.385 98 V HA 0.216 4.335 4.120 -0.002 0.000 0.269 98 V C -0.286 175.862 176.094 0.090 0.000 1.043 98 V CA -0.333 62.020 62.300 0.089 0.000 0.906 98 V CB 1.213 33.100 31.823 0.107 0.000 0.995 98 V HN 0.748 nan 8.190 nan 0.000 0.467 99 S N 5.987 121.732 115.700 0.076 0.000 2.578 99 S HA 0.804 5.273 4.470 -0.002 0.000 0.301 99 S C -0.328 174.306 174.600 0.058 0.000 1.091 99 S CA -0.586 57.652 58.200 0.064 0.000 1.032 99 S CB 1.835 65.060 63.200 0.041 0.000 1.064 99 S HN 0.693 nan 8.310 nan 0.000 0.508 100 I N -0.463 120.130 120.570 0.039 0.000 2.740 100 I HA 0.918 5.087 4.170 -0.002 0.000 0.303 100 I C -0.768 175.323 176.117 -0.043 0.000 1.044 100 I CA -1.268 60.027 61.300 -0.008 0.000 1.064 100 I CB 1.863 39.846 38.000 -0.028 0.000 1.249 100 I HN 0.470 nan 8.210 nan 0.000 0.433 101 V N 1.376 121.244 119.914 -0.077 0.000 3.040 101 V HA 1.110 5.229 4.120 -0.002 0.000 0.312 101 V C 0.075 176.101 176.094 -0.115 0.000 1.115 101 V CA 0.226 62.481 62.300 -0.075 0.000 0.998 101 V CB 0.836 32.631 31.823 -0.047 0.000 1.042 101 V HN 1.467 nan 8.190 nan 0.000 0.433 102 G N 0.017 108.759 108.800 -0.096 0.000 2.373 102 G HA2 0.396 4.355 3.960 -0.002 0.000 0.250 102 G HA3 0.396 4.355 3.960 -0.002 0.000 0.250 102 G C -1.540 173.309 174.900 -0.084 0.000 1.304 102 G CA 0.081 45.117 45.100 -0.107 0.000 0.948 102 G HN 1.660 nan 8.290 nan 0.000 0.474 103 V N 1.259 121.120 119.914 -0.088 0.000 2.384 103 V HA 0.630 4.749 4.120 -0.002 0.000 0.287 103 V C 1.000 177.055 176.094 -0.065 0.000 1.020 103 V CA 1.319 63.579 62.300 -0.065 0.000 0.850 103 V CB 0.595 32.385 31.823 -0.054 0.000 0.987 103 V HN 2.724 nan 8.190 nan 0.000 0.436 104 G N 6.186 114.956 108.800 -0.050 0.000 2.352 104 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.283 104 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.283 104 G C 0.393 175.261 174.900 -0.052 0.000 0.946 104 G CA 0.845 45.920 45.100 -0.043 0.000 1.317 104 G HN 0.804 nan 8.290 nan 0.000 0.478 105 L N 0.153 121.343 121.223 -0.055 0.000 2.145 105 L HA 0.124 4.463 4.340 -0.002 0.000 0.201 105 L C 3.084 179.929 176.870 -0.042 0.000 1.075 105 L CA 1.308 56.107 54.840 -0.068 0.000 0.773 105 L CB -0.534 41.477 42.059 -0.080 0.000 0.936 105 L HN 0.528 nan 8.230 nan 0.000 0.451 106 A N -0.413 122.395 122.820 -0.019 0.000 2.067 106 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 106 A C 2.360 179.941 177.584 -0.004 0.000 1.158 106 A CA 1.866 53.903 52.037 -0.000 0.000 0.661 106 A CB -0.375 18.631 19.000 0.010 0.000 0.801 106 A HN 0.421 nan 8.150 nan 0.000 0.452 107 S N -0.385 115.307 115.700 -0.013 0.000 2.458 107 S HA 0.008 4.477 4.470 -0.002 0.000 0.223 107 S C 0.682 175.274 174.600 -0.013 0.000 1.019 107 S CA 0.813 59.006 58.200 -0.011 0.000 0.937 107 S CB -0.035 63.156 63.200 -0.014 0.000 0.788 107 S HN 0.588 nan 8.310 nan 0.000 0.511 108 T N 3.270 117.811 114.554 -0.021 0.000 3.016 108 T HA 0.260 4.609 4.350 -0.002 0.000 0.335 108 T C -2.117 172.572 174.700 -0.018 0.000 1.176 108 T CA -1.622 60.467 62.100 -0.020 0.000 0.987 108 T CB 1.130 69.982 68.868 -0.027 0.000 1.073 108 T HN 0.110 nan 8.240 nan 0.000 0.547 109 P HA -0.041 nan 4.420 nan 0.000 0.234 109 P C 0.682 177.972 177.300 -0.017 0.000 1.167 109 P CA 0.695 63.791 63.100 -0.007 0.000 0.763 109 P CB 0.313 32.016 31.700 0.005 0.000 0.835 110 E N -0.503 119.691 120.200 -0.010 0.000 2.418 110 E HA -0.047 4.302 4.350 -0.002 0.000 0.197 110 E C 1.933 178.536 176.600 0.005 0.000 1.026 110 E CA 0.343 56.740 56.400 -0.005 0.000 0.862 110 E CB -0.577 29.128 29.700 0.009 0.000 0.799 110 E HN 0.085 nan 8.360 nan 0.000 0.518 111 V N 1.780 121.693 119.914 -0.001 0.000 2.255 111 V HA -0.146 3.973 4.120 -0.002 0.000 0.243 111 V C -0.807 175.250 176.094 -0.061 0.000 1.038 111 V CA 1.763 64.080 62.300 0.028 0.000 1.008 111 V CB -1.294 30.490 31.823 -0.066 0.000 0.645 111 V HN 0.245 nan 8.190 nan 0.000 0.449 112 P HA -0.158 nan 4.420 nan 0.000 0.218 112 P C 1.558 178.362 177.300 -0.827 0.000 1.148 112 P CA 2.092 64.852 63.100 -0.567 0.000 0.822 112 P CB -0.094 31.445 31.700 -0.270 0.000 0.784 113 A N 0.768 123.389 122.820 -0.332 0.000 1.877 113 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 113 A C 2.320 179.785 177.584 -0.199 0.000 1.186 113 A CA 1.776 53.695 52.037 -0.197 0.000 0.620 113 A CB -1.100 17.859 19.000 -0.068 0.000 0.822 113 A HN 0.122 nan 8.150 nan 0.000 0.443 114 K N -1.297 119.010 120.400 -0.156 0.000 2.057 114 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 114 K C 2.192 178.668 176.600 -0.208 0.000 1.050 114 K CA 1.456 57.644 56.287 -0.166 0.000 0.935 114 K CB -0.241 32.156 32.500 -0.171 0.000 0.715 114 K HN 0.608 nan 8.250 nan 0.000 0.439 115 M N 0.246 119.718 119.600 -0.212 0.000 2.059 115 M HA -0.182 4.297 4.480 -0.002 0.000 0.259 115 M C 1.575 177.853 176.300 -0.037 0.000 1.072 115 M CA 1.865 57.086 55.300 -0.132 0.000 1.117 115 M CB -0.080 32.450 32.600 -0.117 0.000 1.320 115 M HN 0.001 nan 8.290 nan 0.000 0.408 116 F N 0.312 120.281 119.950 0.032 0.000 2.234 116 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 116 F C 2.630 178.425 175.800 -0.008 0.000 1.087 116 F CA 1.001 59.007 58.000 0.010 0.000 1.340 116 F CB -1.690 37.315 39.000 0.008 0.000 1.031 116 F HN 0.368 nan 8.300 nan 0.000 0.500 117 Q N 1.080 120.935 119.800 0.092 0.000 2.084 117 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 117 Q C 2.346 178.352 176.000 0.009 0.000 0.978 117 Q CA 1.720 57.545 55.803 0.036 0.000 0.844 117 Q CB -0.273 28.457 28.738 -0.013 0.000 0.898 117 Q HN 0.373 nan 8.270 nan 0.000 0.426 118 A N 0.250 123.055 122.820 -0.025 0.000 1.902 118 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 118 A C 2.262 179.859 177.584 0.021 0.000 1.181 118 A CA 1.497 53.515 52.037 -0.032 0.000 0.623 118 A CB -0.761 18.183 19.000 -0.094 0.000 0.818 118 A HN 0.293 nan 8.150 nan 0.000 0.443 119 V N -0.248 119.703 119.914 0.061 0.000 2.407 119 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 119 V C 2.960 179.079 176.094 0.043 0.000 1.055 119 V CA 1.947 64.294 62.300 0.078 0.000 1.049 119 V CB -0.968 30.933 31.823 0.129 0.000 0.662 119 V HN 0.614 nan 8.190 nan 0.000 0.455 120 A N -0.813 122.032 122.820 0.042 0.000 2.067 120 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 120 A C 2.395 179.986 177.584 0.012 0.000 1.156 120 A CA 1.470 53.513 52.037 0.010 0.000 0.683 120 A CB -0.460 18.555 19.000 0.024 0.000 0.808 120 A HN 0.504 nan 8.150 nan 0.000 0.455 121 S N -0.044 115.670 115.700 0.023 0.000 2.402 121 S HA -0.177 4.292 4.470 -0.002 0.000 0.233 121 S C 2.062 176.690 174.600 0.047 0.000 1.030 121 S CA 1.985 60.200 58.200 0.025 0.000 1.003 121 S CB -0.546 62.664 63.200 0.017 0.000 0.813 121 S HN 0.902 nan 8.310 nan 0.000 0.477 122 T N -1.573 113.021 114.554 0.068 0.000 3.081 122 T HA 0.365 4.714 4.350 -0.002 0.000 0.250 122 T C 1.365 176.169 174.700 0.174 0.000 1.100 122 T CA 0.883 63.067 62.100 0.141 0.000 1.038 122 T CB -0.074 68.913 68.868 0.198 0.000 0.962 122 T HN 0.592 nan 8.240 nan 0.000 0.516 123 G N 1.249 110.063 108.800 0.023 0.000 2.176 123 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.252 123 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.252 123 G C 0.201 174.829 174.900 -0.453 0.000 1.024 123 G CA -0.043 45.013 45.100 -0.074 0.000 0.755 123 G HN 1.242 nan 8.290 nan 0.000 0.507 124 A N -0.250 122.240 122.820 -0.550 0.000 2.409 124 A HA 0.619 4.938 4.320 -0.002 0.000 0.267 124 A C 0.449 177.790 177.584 -0.406 0.000 1.127 124 A CA 0.174 51.713 52.037 -0.830 0.000 0.795 124 A CB 0.238 18.991 19.000 -0.412 0.000 1.061 124 A HN 0.683 nan 8.150 nan 0.000 0.502 125 N N 1.907 120.380 118.700 -0.378 0.000 2.406 125 N HA 0.278 5.017 4.740 -0.002 0.000 0.265 125 N C -0.522 174.899 175.510 -0.148 0.000 1.203 125 N CA -0.323 52.608 53.050 -0.198 0.000 0.945 125 N CB -0.144 38.255 38.487 -0.146 0.000 1.165 125 N HN 0.491 nan 8.380 nan 0.000 0.485 126 I N 2.922 123.414 120.570 -0.131 0.000 2.578 126 I HA 0.024 4.193 4.170 -0.002 0.000 0.286 126 I C 1.398 177.440 176.117 -0.123 0.000 1.126 126 I CA 0.387 61.608 61.300 -0.130 0.000 1.380 126 I CB 0.406 38.294 38.000 -0.185 0.000 1.408 126 I HN 0.665 nan 8.210 nan 0.000 0.532 127 E N 5.030 125.173 120.200 -0.094 0.000 2.434 127 E HA 0.279 4.628 4.350 -0.002 0.000 0.207 127 E C 0.161 176.721 176.600 -0.066 0.000 0.929 127 E CA 0.063 56.419 56.400 -0.073 0.000 1.001 127 E CB 0.493 30.162 29.700 -0.052 0.000 1.016 127 E HN 0.549 nan 8.360 nan 0.000 0.502 128 M N 1.257 120.817 119.600 -0.067 0.000 2.501 128 M HA 0.495 4.974 4.480 -0.002 0.000 0.293 128 M C -1.483 174.770 176.300 -0.077 0.000 1.192 128 M CA -0.644 54.624 55.300 -0.053 0.000 0.886 128 M CB 3.075 35.665 32.600 -0.017 0.000 1.710 128 M HN -0.034 nan 8.290 nan 0.000 0.457 129 I N 1.680 122.207 120.570 -0.073 0.000 2.499 129 I HA 0.695 4.864 4.170 -0.002 0.000 0.288 129 I C -0.780 175.334 176.117 -0.005 0.000 1.048 129 I CA -0.649 60.609 61.300 -0.070 0.000 1.062 129 I CB 2.140 40.042 38.000 -0.163 0.000 1.238 129 I HN 0.749 nan 8.210 nan 0.000 0.426 130 A N 3.791 126.629 122.820 0.029 0.000 2.335 130 A HA 0.758 5.076 4.320 -0.002 0.000 0.304 130 A C -0.549 177.071 177.584 0.060 0.000 1.118 130 A CA -0.541 51.520 52.037 0.040 0.000 0.757 130 A CB 1.606 20.628 19.000 0.037 0.000 1.188 130 A HN 0.579 nan 8.150 nan 0.000 0.460 131 T N 1.271 115.860 114.554 0.058 0.000 2.824 131 T HA 0.737 5.086 4.350 -0.002 0.000 0.282 131 T C -0.280 174.442 174.700 0.037 0.000 0.993 131 T CA 0.235 62.374 62.100 0.065 0.000 0.967 131 T CB 0.720 69.643 68.868 0.092 0.000 0.960 131 T HN 1.728 nan 8.240 nan 0.000 0.441 132 S N 3.245 118.961 115.700 0.026 0.000 2.607 132 S HA 0.403 4.872 4.470 -0.002 0.000 0.273 132 S C 1.149 175.749 174.600 0.000 0.000 1.148 132 S CA -0.631 57.576 58.200 0.011 0.000 0.833 132 S CB 1.556 64.760 63.200 0.006 0.000 1.130 132 S HN 0.771 nan 8.310 nan 0.000 0.470 133 E N 0.750 120.946 120.200 -0.006 0.000 2.208 133 E HA -0.174 4.175 4.350 -0.002 0.000 0.202 133 E C 1.446 178.031 176.600 -0.024 0.000 1.014 133 E CA 1.918 58.309 56.400 -0.015 0.000 0.819 133 E CB -0.505 29.186 29.700 -0.014 0.000 0.735 133 E HN 0.543 nan 8.360 nan 0.000 0.469 134 V N -0.365 119.536 119.914 -0.022 0.000 3.484 134 V HA 0.203 4.322 4.120 -0.002 0.000 0.252 134 V C 0.488 176.565 176.094 -0.028 0.000 1.282 134 V CA 0.017 62.299 62.300 -0.030 0.000 1.104 134 V CB 0.182 31.989 31.823 -0.027 0.000 0.868 134 V HN 0.057 nan 8.190 nan 0.000 0.457 135 R N 1.294 121.786 120.500 -0.013 0.000 2.363 135 R HA 0.489 4.828 4.340 -0.002 0.000 0.297 135 R C -0.926 175.383 176.300 0.016 0.000 1.208 135 R CA -0.278 55.821 56.100 -0.002 0.000 1.121 135 R CB 1.247 31.547 30.300 0.001 0.000 1.124 135 R HN 0.496 nan 8.270 nan 0.000 0.561 136 I N 2.741 123.324 120.570 0.022 0.000 2.354 136 I HA 0.515 4.684 4.170 -0.002 0.000 0.292 136 I C -1.230 174.939 176.117 0.087 0.000 0.989 136 I CA -0.126 61.212 61.300 0.063 0.000 1.188 136 I CB 1.348 39.392 38.000 0.074 0.000 1.342 136 I HN 0.614 nan 8.210 nan 0.000 0.457 137 S N 6.868 122.632 115.700 0.105 0.000 2.572 137 S HA 0.593 5.062 4.470 -0.002 0.000 0.274 137 S C -0.579 174.081 174.600 0.100 0.000 1.150 137 S CA -0.824 57.437 58.200 0.101 0.000 0.944 137 S CB 1.173 64.410 63.200 0.062 0.000 1.071 137 S HN 0.713 nan 8.310 nan 0.000 0.479 138 V N 0.226 120.208 119.914 0.112 0.000 2.834 138 V HA 0.733 4.852 4.120 -0.002 0.000 0.313 138 V C -0.577 175.539 176.094 0.037 0.000 1.060 138 V CA -0.980 61.354 62.300 0.058 0.000 0.989 138 V CB 0.944 32.802 31.823 0.058 0.000 1.041 138 V HN 0.839 nan 8.190 nan 0.000 0.459 139 I N 5.067 125.640 120.570 0.005 0.000 2.378 139 I HA 0.555 4.724 4.170 -0.002 0.000 0.291 139 I C -0.259 175.854 176.117 -0.006 0.000 0.992 139 I CA -0.295 61.010 61.300 0.009 0.000 1.154 139 I CB 1.363 39.364 38.000 0.003 0.000 1.315 139 I HN 0.782 nan 8.210 nan 0.000 0.448 140 I N 6.232 126.811 120.570 0.015 0.000 3.145 140 I HA 0.724 4.893 4.170 -0.002 0.000 0.313 140 I C -3.086 173.058 176.117 0.046 0.000 1.122 140 I CA -2.809 58.492 61.300 0.003 0.000 0.987 140 I CB 1.658 39.655 38.000 -0.005 0.000 1.236 140 I HN 0.096 nan 8.210 nan 0.000 0.453 141 P HA 0.306 nan 4.420 nan 0.000 0.280 141 P C 0.590 177.996 177.300 0.177 0.000 1.244 141 P CA -0.071 63.099 63.100 0.117 0.000 0.784 141 P CB 0.957 32.739 31.700 0.136 0.000 0.913 142 A N 4.137 127.024 122.820 0.113 0.000 1.954 142 A HA -0.267 4.052 4.320 -0.002 0.000 0.222 142 A C 1.651 179.284 177.584 0.082 0.000 1.199 142 A CA 1.904 53.995 52.037 0.090 0.000 0.657 142 A CB -1.233 17.801 19.000 0.056 0.000 0.823 142 A HN 0.697 nan 8.150 nan 0.000 0.463 143 E N -1.438 118.800 120.200 0.063 0.000 2.510 143 E HA -0.174 4.175 4.350 -0.002 0.000 0.202 143 E C 0.373 176.819 176.600 -0.256 0.000 1.072 143 E CA 1.027 57.372 56.400 -0.091 0.000 0.883 143 E CB -0.434 29.172 29.700 -0.158 0.000 0.818 143 E HN 0.862 nan 8.360 nan 0.000 0.548 144 Y N -0.444 119.866 120.300 0.017 0.000 2.557 144 Y HA 0.434 4.984 4.550 -0.001 0.000 0.247 144 Y C 2.188 178.104 175.900 0.026 0.000 1.164 144 Y CA 0.017 58.129 58.100 0.019 0.000 1.218 144 Y CB 0.566 39.038 38.460 0.020 0.000 1.210 144 Y HN 0.113 nan 8.280 nan 0.000 0.529 145 A N 0.813 123.716 122.820 0.137 0.000 1.842 145 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 145 A C 1.907 179.542 177.584 0.084 0.000 1.206 145 A CA 2.395 54.494 52.037 0.104 0.000 0.630 145 A CB -0.471 18.575 19.000 0.076 0.000 0.839 145 A HN 0.358 nan 8.150 nan 0.000 0.447 146 E N 0.084 120.317 120.200 0.054 0.000 2.058 146 E HA -0.053 4.296 4.350 -0.002 0.000 0.194 146 E C 2.179 178.806 176.600 0.045 0.000 0.997 146 E CA 1.508 57.932 56.400 0.040 0.000 0.801 146 E CB -0.632 29.077 29.700 0.016 0.000 0.746 146 E HN 0.583 nan 8.360 nan 0.000 0.450 147 A N 0.748 123.596 122.820 0.047 0.000 1.972 147 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 147 A C 2.294 179.928 177.584 0.084 0.000 1.169 147 A CA 1.828 53.899 52.037 0.057 0.000 0.635 147 A CB -0.658 18.375 19.000 0.054 0.000 0.810 147 A HN 0.278 nan 8.150 nan 0.000 0.446 148 A N -0.460 122.425 122.820 0.109 0.000 1.874 148 A HA 0.092 4.411 4.320 -0.002 0.000 0.214 148 A C 2.146 179.788 177.584 0.096 0.000 1.189 148 A CA 1.140 53.242 52.037 0.109 0.000 0.615 148 A CB -0.605 18.470 19.000 0.125 0.000 0.830 148 A HN 0.471 nan 8.150 nan 0.000 0.443 149 L N -0.339 120.942 121.223 0.097 0.000 1.990 149 L HA -0.299 4.040 4.340 -0.002 0.000 0.213 149 L C 3.191 180.133 176.870 0.121 0.000 1.072 149 L CA 2.286 57.193 54.840 0.112 0.000 0.755 149 L CB -0.484 41.636 42.059 0.101 0.000 0.889 149 L HN 0.516 nan 8.230 nan 0.000 0.432 150 R N -0.458 120.089 120.500 0.078 0.000 2.193 150 R HA -0.043 4.296 4.340 -0.002 0.000 0.229 150 R C 1.999 178.338 176.300 0.065 0.000 1.110 150 R CA 1.462 57.594 56.100 0.054 0.000 0.988 150 R CB -1.514 28.792 30.300 0.010 0.000 0.871 150 R HN 0.690 nan 8.270 nan 0.000 0.458 151 A N -0.027 122.828 122.820 0.059 0.000 1.930 151 A HA 0.156 4.475 4.320 -0.002 0.000 0.215 151 A C 2.476 180.066 177.584 0.010 0.000 1.176 151 A CA 1.391 53.447 52.037 0.031 0.000 0.632 151 A CB -0.051 18.968 19.000 0.031 0.000 0.819 151 A HN 0.305 nan 8.150 nan 0.000 0.445 152 V N -0.951 118.994 119.914 0.051 0.000 2.407 152 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 152 V C 2.333 178.484 176.094 0.094 0.000 1.041 152 V CA 2.094 64.417 62.300 0.039 0.000 1.040 152 V CB -0.998 30.897 31.823 0.120 0.000 0.671 152 V HN 0.794 nan 8.190 nan 0.000 0.455 153 H N -0.016 119.094 119.070 0.067 0.000 2.353 153 H HA -0.256 4.300 4.556 -0.000 0.000 0.298 153 H C 2.396 177.749 175.328 0.041 0.000 1.103 153 H CA 2.290 58.385 56.048 0.079 0.000 1.293 153 H CB 0.193 29.990 29.762 0.057 0.000 1.372 153 H HN 0.416 nan 8.280 nan 0.000 0.501 154 Q N -0.745 119.151 119.800 0.161 0.000 2.378 154 Q HA -0.002 4.337 4.340 -0.002 0.000 0.205 154 Q C 1.931 177.900 176.000 -0.052 0.000 0.954 154 Q CA 0.684 56.525 55.803 0.063 0.000 0.901 154 Q CB 0.117 28.873 28.738 0.030 0.000 0.981 154 Q HN 0.586 nan 8.270 nan 0.000 0.483 155 A N -0.725 121.987 122.820 -0.180 0.000 2.178 155 A HA 0.091 4.410 4.320 -0.002 0.000 0.211 155 A C 0.447 177.647 177.584 -0.641 0.000 1.157 155 A CA 0.200 51.964 52.037 -0.455 0.000 0.780 155 A CB 0.174 18.779 19.000 -0.658 0.000 0.828 155 A HN 0.372 nan 8.150 nan 0.000 0.476 156 F N 0.157 120.094 119.950 -0.022 0.000 2.688 156 F HA 0.349 4.875 4.527 -0.002 0.000 0.376 156 F C 0.081 175.845 175.800 -0.060 0.000 1.428 156 F CA -0.789 57.181 58.000 -0.051 0.000 1.156 156 F CB 0.306 39.257 39.000 -0.081 0.000 1.141 156 F HN 0.012 nan 8.300 nan 0.000 0.521 157 E N 0.000 120.266 120.200 0.110 0.000 2.725 157 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 157 E CA 0.000 56.454 56.400 0.090 0.000 0.976 157 E CB 0.000 29.743 29.700 0.072 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440