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 3oas_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 K N 0.103 120.523 120.400 0.033 0.000 1.966 2 K HA 0.554 4.874 4.320 0.000 0.000 0.252 2 K C -0.159 176.461 176.600 0.033 0.000 1.033 2 K CA -0.799 55.509 56.287 0.035 0.000 1.000 2 K CB 0.856 33.384 32.500 0.047 0.000 1.778 2 K HN 0.656 nan 8.250 nan 0.000 0.750 3 K N 0.208 120.632 120.400 0.041 0.000 2.646 3 K HA 0.564 4.884 4.320 0.000 0.000 0.270 3 K C -0.853 175.767 176.600 0.034 0.000 1.026 3 K CA -0.756 55.550 56.287 0.031 0.000 1.043 3 K CB 1.129 33.650 32.500 0.035 0.000 1.383 3 K HN 0.133 nan 8.250 nan 0.000 0.513 4 V N -0.316 119.594 119.914 -0.006 0.000 3.278 4 V HA 0.081 4.201 4.120 0.000 0.000 0.288 4 V C -1.690 174.293 176.094 -0.184 0.000 1.514 4 V CA -0.436 61.800 62.300 -0.107 0.000 1.051 4 V CB 2.265 33.985 31.823 -0.171 0.000 1.163 4 V HN 0.806 nan 8.190 nan 0.000 0.458 5 Q N 2.837 122.357 119.800 -0.466 0.000 2.084 5 Q HA 0.581 4.921 4.340 0.000 0.000 0.230 5 Q C 0.383 176.149 176.000 -0.390 0.000 0.806 5 Q CA 0.310 55.941 55.803 -0.286 0.000 1.083 5 Q CB 1.427 30.184 28.738 0.032 0.000 1.208 5 Q HN 1.616 nan 8.270 nan 0.000 0.462 6 A N 0.513 123.013 122.820 -0.533 0.000 2.800 6 A HA -0.226 4.095 4.320 0.000 0.000 0.292 6 A C -0.548 176.902 177.584 -0.222 0.000 1.474 6 A CA 0.714 52.562 52.037 -0.313 0.000 0.744 6 A CB -2.544 16.367 19.000 -0.148 0.000 1.044 6 A HN 0.514 nan 8.150 nan 0.000 0.489 7 Y N -1.916 118.385 120.300 0.001 0.000 2.545 7 Y HA 0.775 5.325 4.550 0.000 0.000 0.324 7 Y C 0.875 176.776 175.900 0.002 0.000 1.220 7 Y CA -1.190 56.906 58.100 -0.007 0.000 1.290 7 Y CB 0.044 38.499 38.460 -0.008 0.000 1.355 7 Y HN 0.883 nan 8.280 nan 0.000 0.516 8 V N -0.838 119.211 119.914 0.224 0.000 3.463 8 V HA 0.763 4.883 4.120 0.000 0.000 0.302 8 V C -1.049 175.132 176.094 0.146 0.000 1.097 8 V CA -1.565 60.817 62.300 0.136 0.000 1.003 8 V CB 1.468 33.335 31.823 0.074 0.000 1.229 8 V HN 0.963 nan 8.190 nan 0.000 0.444 9 K N 1.139 121.602 120.400 0.105 0.000 2.618 9 K HA 0.496 4.816 4.320 0.000 0.000 0.322 9 K C -1.585 175.059 176.600 0.074 0.000 1.267 9 K CA -0.602 55.743 56.287 0.096 0.000 1.083 9 K CB 0.214 32.778 32.500 0.108 0.000 1.386 9 K HN 0.651 nan 8.250 nan 0.000 0.509 10 L N 1.363 122.628 121.223 0.070 0.000 2.849 10 L HA 0.496 4.836 4.340 0.000 0.000 0.230 10 L C -0.414 176.484 176.870 0.047 0.000 1.589 10 L CA -1.020 53.853 54.840 0.055 0.000 1.664 10 L CB 0.924 43.016 42.059 0.056 0.000 2.392 10 L HN 0.702 nan 8.230 nan 0.000 0.586 11 Q N -0.397 119.425 119.800 0.036 0.000 2.520 11 Q HA 0.640 4.980 4.340 0.000 0.000 0.237 11 Q C -1.945 174.065 176.000 0.016 0.000 0.875 11 Q CA -0.534 55.283 55.803 0.024 0.000 1.028 11 Q CB 1.455 30.205 28.738 0.020 0.000 1.534 11 Q HN 0.248 nan 8.270 nan 0.000 0.471 12 V N 0.518 120.437 119.914 0.008 0.000 3.188 12 V HA 0.844 4.964 4.120 0.000 0.000 0.305 12 V C -0.204 175.883 176.094 -0.012 0.000 1.232 12 V CA -0.730 61.571 62.300 0.001 0.000 1.043 12 V CB 2.043 33.870 31.823 0.007 0.000 1.068 12 V HN 0.980 nan 8.190 nan 0.000 0.439 13 A N 1.156 123.968 122.820 -0.013 0.000 2.573 13 A HA 0.428 4.748 4.320 0.000 0.000 0.250 13 A C 1.407 178.970 177.584 -0.034 0.000 1.049 13 A CA 0.641 52.664 52.037 -0.022 0.000 0.767 13 A CB -0.038 18.951 19.000 -0.018 0.000 0.965 13 A HN 1.777 nan 8.150 nan 0.000 0.514 14 A N 2.593 125.385 122.820 -0.047 0.000 2.248 14 A HA 0.234 4.554 4.320 0.000 0.000 0.210 14 A C 1.745 179.289 177.584 -0.067 0.000 1.174 14 A CA 1.551 53.547 52.037 -0.069 0.000 0.750 14 A CB -0.429 18.519 19.000 -0.087 0.000 0.780 14 A HN 1.295 nan 8.150 nan 0.000 0.478 15 G N -2.199 106.572 108.800 -0.048 0.000 2.743 15 G HA2 0.246 4.206 3.960 0.000 0.000 0.206 15 G HA3 0.246 4.206 3.960 0.000 0.000 0.206 15 G C 0.614 175.496 174.900 -0.031 0.000 1.115 15 G CA -0.169 44.907 45.100 -0.041 0.000 0.782 15 G HN 0.304 nan 8.290 nan 0.000 0.524 16 M N 2.397 121.982 119.600 -0.025 0.000 2.664 16 M HA 0.570 5.050 4.480 0.000 0.000 0.332 16 M C 0.818 177.111 176.300 -0.012 0.000 1.354 16 M CA -0.650 54.641 55.300 -0.015 0.000 1.399 16 M CB 0.564 33.158 32.600 -0.009 0.000 1.224 16 M HN 0.188 nan 8.290 nan 0.000 0.479 17 A N 3.253 126.065 122.820 -0.012 0.000 1.993 17 A HA 0.046 4.366 4.320 0.000 0.000 0.202 17 A C 1.684 179.279 177.584 0.019 0.000 1.461 17 A CA 0.589 52.623 52.037 -0.005 0.000 0.824 17 A CB -0.233 18.748 19.000 -0.031 0.000 1.024 17 A HN 0.607 nan 8.150 nan 0.000 0.507 18 N N 1.040 119.748 118.700 0.014 0.000 2.049 18 N HA -0.087 4.653 4.740 0.000 0.000 0.198 18 N C -1.449 174.076 175.510 0.025 0.000 1.030 18 N CA 1.970 55.033 53.050 0.022 0.000 0.870 18 N CB -1.355 37.140 38.487 0.014 0.000 1.045 18 N HN 0.321 nan 8.380 nan 0.000 0.434 19 P HA 0.001 nan 4.420 nan 0.000 0.281 19 P C 0.645 177.959 177.300 0.022 0.000 1.274 19 P CA 0.037 63.147 63.100 0.017 0.000 0.794 19 P CB 0.159 31.866 31.700 0.012 0.000 1.201 20 S N -0.867 114.844 115.700 0.018 0.000 2.427 20 S HA 0.082 4.552 4.470 0.000 0.000 0.224 20 S C -0.923 173.688 174.600 0.019 0.000 1.047 20 S CA 0.504 58.714 58.200 0.018 0.000 0.953 20 S CB -1.847 61.359 63.200 0.011 0.000 0.824 20 S HN 0.257 nan 8.310 nan 0.000 0.502 21 P HA -0.049 nan 4.420 nan 0.000 0.216 21 P C -1.525 175.789 177.300 0.023 0.000 1.153 21 P CA 1.194 64.303 63.100 0.016 0.000 0.858 21 P CB -1.024 30.684 31.700 0.012 0.000 0.789 22 P HA -0.054 nan 4.420 nan 0.000 0.262 22 P C 1.137 178.474 177.300 0.061 0.000 1.339 22 P CA 0.624 63.747 63.100 0.038 0.000 0.706 22 P CB -0.767 30.953 31.700 0.033 0.000 1.424 23 V N -3.175 116.799 119.914 0.101 0.000 4.224 23 V HA 0.437 4.557 4.120 0.000 0.000 0.263 23 V C 1.674 177.827 176.094 0.099 0.000 0.901 23 V CA 0.450 62.848 62.300 0.163 0.000 0.760 23 V CB -1.545 30.516 31.823 0.396 0.000 1.135 23 V HN 0.886 nan 8.190 nan 0.000 0.360 24 G N -0.178 108.671 108.800 0.081 0.000 2.677 24 G HA2 -0.272 3.688 3.960 0.000 0.000 0.321 24 G HA3 -0.272 3.688 3.960 0.000 0.000 0.321 24 G C -0.966 173.915 174.900 -0.030 0.000 1.181 24 G CA 0.529 45.628 45.100 -0.001 0.000 0.965 24 G HN 0.806 nan 8.290 nan 0.000 0.548 25 P HA 0.245 nan 4.420 nan 0.000 0.236 25 P C 1.306 178.599 177.300 -0.011 0.000 1.172 25 P CA 2.154 65.246 63.100 -0.014 0.000 0.759 25 P CB -0.213 31.485 31.700 -0.003 0.000 0.843 26 A N 0.046 122.862 122.820 -0.006 0.000 1.919 26 A HA 0.076 4.396 4.320 0.000 0.000 0.211 26 A C 1.365 178.941 177.584 -0.014 0.000 1.310 26 A CA 0.635 52.672 52.037 0.000 0.000 0.651 26 A CB -1.009 18.003 19.000 0.021 0.000 0.996 26 A HN 0.193 nan 8.150 nan 0.000 0.479 27 L N -0.862 120.345 121.223 -0.026 0.000 2.653 27 L HA 0.489 4.829 4.340 0.000 0.000 0.232 27 L C 1.247 178.042 176.870 -0.125 0.000 1.169 27 L CA 0.150 54.955 54.840 -0.058 0.000 0.951 27 L CB -1.224 40.808 42.059 -0.044 0.000 1.181 27 L HN 0.190 nan 8.230 nan 0.000 0.460 28 G N -1.143 107.590 108.800 -0.111 0.000 2.961 28 G HA2 -0.039 3.921 3.960 0.000 0.000 0.150 28 G HA3 -0.039 3.921 3.960 0.000 0.000 0.150 28 G C 0.045 174.887 174.900 -0.097 0.000 1.864 28 G CA -0.430 44.590 45.100 -0.132 0.000 0.992 28 G HN 0.326 nan 8.290 nan 0.000 0.458 29 Q N 0.696 120.455 119.800 -0.068 0.000 2.290 29 Q HA -0.247 4.093 4.340 0.000 0.000 0.356 29 Q C 0.990 176.963 176.000 -0.045 0.000 1.183 29 Q CA 1.684 57.458 55.803 -0.047 0.000 1.184 29 Q CB -0.560 28.159 28.738 -0.032 0.000 1.368 29 Q HN 0.860 nan 8.270 nan 0.000 0.295 30 Q N -1.670 118.099 119.800 -0.052 0.000 2.036 30 Q HA 0.139 4.479 4.340 0.000 0.000 0.154 30 Q C 0.409 176.390 176.000 -0.032 0.000 0.671 30 Q CA 0.420 56.200 55.803 -0.037 0.000 0.878 30 Q CB 0.054 28.770 28.738 -0.036 0.000 1.138 30 Q HN 0.283 nan 8.270 nan 0.000 0.321 31 G N 0.416 109.177 108.800 -0.066 0.000 4.180 31 G HA2 0.477 4.437 3.960 0.000 0.000 0.234 31 G HA3 0.477 4.437 3.960 0.000 0.000 0.234 31 G C -1.360 173.416 174.900 -0.207 0.000 3.778 31 G CA 0.209 45.288 45.100 -0.035 0.000 0.598 31 G HN 0.350 nan 8.290 nan 0.000 0.220 32 V N 1.146 120.862 119.914 -0.329 0.000 2.623 32 V HA 0.543 4.663 4.120 0.000 0.000 0.304 32 V C -1.151 174.637 176.094 -0.510 0.000 1.054 32 V CA -1.236 60.668 62.300 -0.660 0.000 0.882 32 V CB 2.033 33.464 31.823 -0.653 0.000 1.002 32 V HN 0.393 nan 8.190 nan 0.000 0.424 33 N N 4.443 122.803 118.700 -0.567 0.000 2.372 33 N HA 0.510 5.250 4.740 0.000 0.000 0.291 33 N C -0.790 174.612 175.510 -0.180 0.000 1.024 33 N CA -0.601 52.320 53.050 -0.214 0.000 0.873 33 N CB 2.385 40.906 38.487 0.056 0.000 1.206 33 N HN 0.432 nan 8.380 nan 0.000 0.486 34 I N 2.827 123.350 120.570 -0.077 0.000 2.308 34 I HA 0.216 4.386 4.170 0.000 0.000 0.293 34 I C 0.864 177.060 176.117 0.131 0.000 1.078 34 I CA 0.350 61.693 61.300 0.072 0.000 1.292 34 I CB 0.084 38.132 38.000 0.081 0.000 1.423 34 I HN 0.701 nan 8.210 nan 0.000 0.493 35 M N 4.522 124.243 119.600 0.201 0.000 1.561 35 M HA 0.027 4.507 4.480 0.000 0.000 0.298 35 M C 0.716 177.128 176.300 0.187 0.000 2.184 35 M CA -0.078 55.322 55.300 0.165 0.000 0.702 35 M CB 0.270 32.955 32.600 0.142 0.000 2.358 35 M HN 0.393 nan 8.290 nan 0.000 0.645 36 E N 1.432 121.765 120.200 0.221 0.000 2.511 36 E HA -0.100 4.250 4.350 0.000 0.000 0.196 36 E C 1.130 177.899 176.600 0.281 0.000 1.066 36 E CA 0.636 57.177 56.400 0.236 0.000 0.871 36 E CB -0.570 29.290 29.700 0.267 0.000 0.863 36 E HN 0.608 nan 8.360 nan 0.000 0.520 37 F N 1.231 121.253 119.950 0.120 0.000 2.558 37 F HA -0.004 4.523 4.527 0.000 0.000 0.298 37 F C 1.590 177.413 175.800 0.039 0.000 1.119 37 F CA 1.077 59.103 58.000 0.044 0.000 1.451 37 F CB 0.157 39.150 39.000 -0.010 0.000 1.091 37 F HN 0.227 nan 8.300 nan 0.000 0.563 38 C N -2.631 116.600 119.300 -0.113 0.000 4.015 38 C HA 0.434 4.894 4.460 0.000 0.000 0.323 38 C C 1.570 176.522 174.990 -0.063 0.000 1.724 38 C CA -0.552 58.346 59.018 -0.200 0.000 1.828 38 C CB -0.604 27.036 27.740 -0.167 0.000 3.083 38 C HN 0.259 nan 8.230 nan 0.000 0.640 39 K N 2.105 122.513 120.400 0.014 0.000 2.312 39 K HA 0.475 4.795 4.320 0.000 0.000 0.230 39 K C 2.155 178.768 176.600 0.022 0.000 1.048 39 K CA 0.954 57.253 56.287 0.021 0.000 0.938 39 K CB -0.303 32.229 32.500 0.053 0.000 1.139 39 K HN 0.170 nan 8.250 nan 0.000 0.461 40 A N 0.483 123.347 122.820 0.073 0.000 2.209 40 A HA -0.065 4.255 4.320 0.000 0.000 0.212 40 A C 1.564 179.202 177.584 0.091 0.000 1.158 40 A CA 0.900 52.985 52.037 0.081 0.000 0.742 40 A CB -0.459 18.614 19.000 0.121 0.000 0.790 40 A HN 0.405 nan 8.150 nan 0.000 0.472 41 F N -0.254 119.620 119.950 -0.126 0.000 2.746 41 F HA 0.219 4.746 4.527 0.000 0.000 0.297 41 F C 1.513 177.157 175.800 -0.261 0.000 1.113 41 F CA 0.508 58.342 58.000 -0.277 0.000 1.367 41 F CB 0.141 38.777 39.000 -0.606 0.000 1.111 41 F HN 0.232 nan 8.300 nan 0.000 0.590 42 N N 0.531 119.071 118.700 -0.268 0.000 2.422 42 N HA 0.071 4.811 4.740 0.000 0.000 0.181 42 N C 1.654 177.021 175.510 -0.237 0.000 1.080 42 N CA 0.893 53.759 53.050 -0.306 0.000 0.893 42 N CB 0.225 38.598 38.487 -0.189 0.000 0.973 42 N HN 0.337 nan 8.380 nan 0.000 0.456 43 A N 0.195 122.909 122.820 -0.177 0.000 2.072 43 A HA 0.018 4.338 4.320 0.000 0.000 0.216 43 A C 2.108 179.600 177.584 -0.155 0.000 1.156 43 A CA 0.623 52.585 52.037 -0.125 0.000 0.701 43 A CB -0.149 18.814 19.000 -0.062 0.000 0.816 43 A HN 0.041 nan 8.150 nan 0.000 0.458 44 K N -0.218 120.038 120.400 -0.240 0.000 2.228 44 K HA -0.040 4.280 4.320 0.000 0.000 0.202 44 K C 1.577 177.973 176.600 -0.339 0.000 1.051 44 K CA 1.430 57.558 56.287 -0.265 0.000 0.960 44 K CB -0.367 31.947 32.500 -0.310 0.000 0.743 44 K HN 0.363 nan 8.250 nan 0.000 0.458 45 T N 1.730 116.020 114.554 -0.440 0.000 2.915 45 T HA -0.078 4.272 4.350 0.000 0.000 0.269 45 T C 0.844 175.420 174.700 -0.207 0.000 1.071 45 T CA 1.322 63.211 62.100 -0.352 0.000 1.132 45 T CB -0.018 68.630 68.868 -0.367 0.000 0.878 45 T HN 0.266 nan 8.240 nan 0.000 0.479 46 D N 0.649 120.945 120.400 -0.173 0.000 2.249 46 D HA 0.074 4.714 4.640 0.000 0.000 0.205 46 D C 1.629 177.874 176.300 -0.092 0.000 0.962 46 D CA 0.586 54.517 54.000 -0.114 0.000 0.860 46 D CB -0.064 40.680 40.800 -0.094 0.000 0.955 46 D HN 0.222 nan 8.370 nan 0.000 0.505 47 S N 0.146 115.787 115.700 -0.099 0.000 2.660 47 S HA 0.183 4.653 4.470 0.000 0.000 0.227 47 S C 1.644 176.204 174.600 -0.067 0.000 0.948 47 S CA -0.227 57.931 58.200 -0.069 0.000 0.948 47 S CB 0.042 63.209 63.200 -0.055 0.000 0.779 47 S HN 0.416 nan 8.310 nan 0.000 0.487 48 I N -1.222 119.298 120.570 -0.083 0.000 4.193 48 I HA 0.447 4.617 4.170 0.000 0.000 0.287 48 I C -0.259 175.822 176.117 -0.061 0.000 1.175 48 I CA -0.487 60.771 61.300 -0.070 0.000 1.320 48 I CB 0.543 38.491 38.000 -0.087 0.000 1.523 48 I HN 0.109 nan 8.210 nan 0.000 0.450 49 E N 1.877 122.033 120.200 -0.075 0.000 2.354 49 E HA 0.439 4.789 4.350 0.000 0.000 0.283 49 E C -1.461 175.099 176.600 -0.067 0.000 0.938 49 E CA -0.946 55.417 56.400 -0.061 0.000 0.777 49 E CB 1.904 31.572 29.700 -0.054 0.000 1.222 49 E HN -0.021 nan 8.360 nan 0.000 0.423 50 K N 1.990 122.358 120.400 -0.053 0.000 2.682 50 K HA 0.408 4.728 4.320 0.000 0.000 0.189 50 K C -0.402 176.173 176.600 -0.041 0.000 1.062 50 K CA -0.314 55.942 56.287 -0.051 0.000 0.997 50 K CB 1.287 33.759 32.500 -0.046 0.000 1.405 50 K HN 0.869 nan 8.250 nan 0.000 0.588 51 G N 1.487 110.262 108.800 -0.042 0.000 3.937 51 G HA2 0.214 4.174 3.960 0.000 0.000 0.232 51 G HA3 0.214 4.174 3.960 0.000 0.000 0.232 51 G C -1.304 173.576 174.900 -0.032 0.000 3.605 51 G CA -0.550 44.529 45.100 -0.034 0.000 0.702 51 G HN 0.267 nan 8.290 nan 0.000 0.296 52 L N -0.735 120.465 121.223 -0.038 0.000 4.168 52 L HA 0.443 4.783 4.340 0.000 0.000 0.240 52 L C -2.577 174.267 176.870 -0.043 0.000 1.025 52 L CA -0.611 54.209 54.840 -0.034 0.000 1.024 52 L CB 1.062 43.104 42.059 -0.028 0.000 1.660 52 L HN 0.018 nan 8.230 nan 0.000 0.427 53 P HA 0.325 nan 4.420 nan 0.000 0.265 53 P C -0.975 176.295 177.300 -0.050 0.000 1.187 53 P CA 0.325 63.398 63.100 -0.044 0.000 0.766 53 P CB 0.279 31.961 31.700 -0.029 0.000 0.820 54 I N 5.078 125.606 120.570 -0.071 0.000 2.406 54 I HA 0.336 4.506 4.170 0.000 0.000 0.290 54 I C -1.765 174.326 176.117 -0.044 0.000 0.999 54 I CA -2.328 58.926 61.300 -0.077 0.000 1.124 54 I CB 1.049 38.958 38.000 -0.152 0.000 1.289 54 I HN 0.298 nan 8.210 nan 0.000 0.441 55 P HA 0.166 nan 4.420 nan 0.000 0.272 55 P C -0.892 176.477 177.300 0.114 0.000 1.254 55 P CA -0.208 62.921 63.100 0.048 0.000 0.795 55 P CB 1.184 32.921 31.700 0.061 0.000 1.022 56 V N -0.216 119.773 119.914 0.124 0.000 2.971 56 V HA 0.484 4.604 4.120 0.000 0.000 0.309 56 V C -0.434 175.730 176.094 0.117 0.000 1.130 56 V CA -0.623 61.763 62.300 0.142 0.000 0.964 56 V CB 2.316 34.152 31.823 0.022 0.000 1.029 56 V HN 0.364 nan 8.190 nan 0.000 0.427 57 V N 5.390 125.355 119.914 0.085 0.000 3.145 57 V HA 0.762 4.882 4.120 0.000 0.000 0.311 57 V C -0.544 175.667 176.094 0.194 0.000 1.238 57 V CA -0.899 61.468 62.300 0.112 0.000 1.066 57 V CB 2.138 33.992 31.823 0.052 0.000 1.144 57 V HN 0.834 nan 8.190 nan 0.000 0.465 58 I N -0.047 120.492 120.570 -0.053 0.000 2.660 58 I HA 0.294 4.464 4.170 0.000 0.000 0.290 58 I C -1.569 174.421 176.117 -0.212 0.000 1.735 58 I CA 0.096 61.286 61.300 -0.183 0.000 1.042 58 I CB 2.335 40.135 38.000 -0.333 0.000 1.565 58 I HN 0.773 nan 8.210 nan 0.000 0.479 59 T N 4.824 119.270 114.554 -0.179 0.000 3.071 59 T HA 0.347 4.697 4.350 0.000 0.000 0.311 59 T C -0.561 173.865 174.700 -0.456 0.000 1.042 59 T CA -0.481 61.480 62.100 -0.232 0.000 1.028 59 T CB 2.333 71.018 68.868 -0.305 0.000 1.068 59 T HN 0.188 nan 8.240 nan 0.000 0.451 60 V N 4.621 124.444 119.914 -0.151 0.000 2.540 60 V HA 0.155 4.275 4.120 0.000 0.000 0.297 60 V C -0.252 175.612 176.094 -0.382 0.000 1.024 60 V CA 0.707 62.860 62.300 -0.244 0.000 1.105 60 V CB -0.489 31.336 31.823 0.004 0.000 0.938 60 V HN 0.782 nan 8.190 nan 0.000 0.482 61 Y N 3.062 123.212 120.300 -0.251 0.000 2.502 61 Y HA 0.649 5.199 4.550 0.000 0.000 0.106 61 Y C 1.439 177.237 175.900 -0.170 0.000 0.968 61 Y CA 0.158 58.148 58.100 -0.183 0.000 1.766 61 Y CB -0.692 37.643 38.460 -0.209 0.000 1.112 61 Y HN 0.534 nan 8.280 nan 0.000 0.272 62 A N 0.212 123.053 122.820 0.034 0.000 3.470 62 A HA 0.139 4.459 4.320 0.000 0.000 0.174 62 A C -0.486 177.048 177.584 -0.084 0.000 1.652 62 A CA 0.884 52.901 52.037 -0.034 0.000 0.777 62 A CB -0.820 18.157 19.000 -0.039 0.000 1.128 62 A HN 0.517 nan 8.150 nan 0.000 0.452 63 D N 0.390 120.737 120.400 -0.090 0.000 2.461 63 D HA 0.484 5.124 4.640 0.000 0.000 0.240 63 D C -1.053 175.177 176.300 -0.117 0.000 1.094 63 D CA -0.084 53.862 54.000 -0.091 0.000 0.868 63 D CB 0.755 41.526 40.800 -0.048 0.000 1.062 63 D HN 0.394 nan 8.370 nan 0.000 0.530 64 R N 0.421 120.811 120.500 -0.185 0.000 3.055 64 R HA -0.129 4.211 4.340 0.000 0.000 0.265 64 R C -0.707 175.449 176.300 -0.240 0.000 0.947 64 R CA 0.315 56.315 56.100 -0.168 0.000 0.652 64 R CB -1.822 28.462 30.300 -0.025 0.000 1.367 64 R HN 0.302 nan 8.270 nan 0.000 0.441 65 S N 1.505 116.851 115.700 -0.590 0.000 2.616 65 S HA 0.643 5.113 4.470 0.000 0.000 0.276 65 S C -1.363 172.814 174.600 -0.706 0.000 1.159 65 S CA -0.820 57.141 58.200 -0.398 0.000 1.000 65 S CB 0.702 63.815 63.200 -0.146 0.000 1.117 65 S HN 0.285 nan 8.310 nan 0.000 0.464 66 F N 2.364 122.203 119.950 -0.184 0.000 2.518 66 F HA 0.486 5.013 4.527 0.000 0.000 0.323 66 F C 0.593 175.988 175.800 -0.675 0.000 1.129 66 F CA -0.626 57.097 58.000 -0.461 0.000 0.920 66 F CB 2.426 41.154 39.000 -0.453 0.000 1.160 66 F HN 0.305 nan 8.300 nan 0.000 0.440 67 T N 3.851 118.250 114.554 -0.258 0.000 2.829 67 T HA 0.611 4.961 4.350 0.000 0.000 0.282 67 T C -0.432 173.950 174.700 -0.531 0.000 0.990 67 T CA -0.341 61.541 62.100 -0.363 0.000 1.028 67 T CB 0.631 69.555 68.868 0.094 0.000 0.951 67 T HN 0.226 nan 8.240 nan 0.000 0.460 68 F N 0.826 120.760 119.950 -0.027 0.000 2.535 68 F HA 0.773 5.300 4.527 0.000 0.000 0.367 68 F C 0.481 176.281 175.800 0.000 0.000 1.096 68 F CA -1.258 56.677 58.000 -0.109 0.000 1.088 68 F CB 0.801 39.609 39.000 -0.320 0.000 1.387 68 F HN 0.264 nan 8.300 nan 0.000 0.494 69 V N 0.798 120.856 119.914 0.240 0.000 3.333 69 V HA 0.194 4.314 4.120 0.000 0.000 0.288 69 V C -0.886 175.307 176.094 0.165 0.000 0.895 69 V CA -0.176 62.227 62.300 0.172 0.000 1.226 69 V CB 0.182 32.060 31.823 0.092 0.000 0.873 69 V HN 0.813 nan 8.190 nan 0.000 0.492 70 T N 6.209 120.892 114.554 0.215 0.000 2.888 70 T HA 0.286 4.636 4.350 0.000 0.000 0.301 70 T C 0.540 175.295 174.700 0.092 0.000 1.001 70 T CA 0.517 62.713 62.100 0.160 0.000 1.147 70 T CB 0.901 69.857 68.868 0.147 0.000 0.931 70 T HN 0.905 nan 8.240 nan 0.000 0.541 71 K N 1.852 122.294 120.400 0.071 0.000 3.705 71 K HA 0.574 4.894 4.320 0.000 0.000 0.259 71 K C 0.238 176.856 176.600 0.031 0.000 0.995 71 K CA -0.770 55.546 56.287 0.049 0.000 1.722 71 K CB 0.176 32.706 32.500 0.050 0.000 3.149 71 K HN 0.412 nan 8.250 nan 0.000 0.897 72 T N 2.470 117.040 114.554 0.026 0.000 2.792 72 T HA 0.387 4.737 4.350 0.000 0.000 0.280 72 T C -2.598 172.111 174.700 0.016 0.000 0.990 72 T CA -2.250 59.859 62.100 0.015 0.000 0.960 72 T CB 1.091 69.967 68.868 0.012 0.000 0.939 72 T HN 0.359 nan 8.240 nan 0.000 0.439 73 P HA 0.277 nan 4.420 nan 0.000 0.269 73 P C -2.711 174.594 177.300 0.009 0.000 1.215 73 P CA -1.284 61.821 63.100 0.009 0.000 0.780 73 P CB -0.729 30.971 31.700 -0.000 0.000 0.898 74 P HA -0.012 nan 4.420 nan 0.000 0.261 74 P C 0.406 177.710 177.300 0.007 0.000 1.183 74 P CA 0.469 63.575 63.100 0.011 0.000 0.761 74 P CB 0.033 31.740 31.700 0.012 0.000 0.785 75 A N 3.631 126.456 122.820 0.007 0.000 2.251 75 A HA 0.259 4.579 4.320 0.000 0.000 0.209 75 A C 1.796 179.383 177.584 0.005 0.000 1.187 75 A CA 1.010 53.050 52.037 0.005 0.000 0.823 75 A CB -0.627 18.376 19.000 0.005 0.000 0.846 75 A HN 0.518 nan 8.150 nan 0.000 0.486 76 A N -0.290 122.534 122.820 0.006 0.000 2.030 76 A HA 0.216 4.536 4.320 0.000 0.000 0.215 76 A C 1.758 179.345 177.584 0.005 0.000 1.164 76 A CA 1.285 53.326 52.037 0.006 0.000 0.697 76 A CB -0.411 18.594 19.000 0.008 0.000 0.827 76 A HN 1.072 nan 8.150 nan 0.000 0.457 77 V N -2.988 116.929 119.914 0.005 0.000 3.542 77 V HA 0.303 4.423 4.120 0.000 0.000 0.296 77 V C 1.461 177.556 176.094 0.001 0.000 1.364 77 V CA 0.426 62.728 62.300 0.003 0.000 1.118 77 V CB -0.476 31.350 31.823 0.004 0.000 0.972 77 V HN 0.363 nan 8.190 nan 0.000 0.430 78 L N -0.380 120.843 121.223 0.001 0.000 2.202 78 L HA 0.230 4.570 4.340 0.000 0.000 0.205 78 L C 2.028 178.897 176.870 -0.002 0.000 1.083 78 L CA 0.891 55.730 54.840 -0.001 0.000 0.790 78 L CB -0.087 41.971 42.059 -0.002 0.000 0.942 78 L HN 0.296 nan 8.230 nan 0.000 0.452 79 L N 0.284 121.507 121.223 -0.000 0.000 2.737 79 L HA -0.067 4.273 4.340 0.000 0.000 0.246 79 L C 1.413 178.282 176.870 -0.001 0.000 1.153 79 L CA 0.388 55.228 54.840 -0.001 0.000 0.920 79 L CB -0.469 41.590 42.059 0.000 0.000 1.090 79 L HN 0.198 nan 8.230 nan 0.000 0.430 80 K N 1.304 121.703 120.400 -0.001 0.000 2.551 80 K HA -0.037 4.283 4.320 0.000 0.000 0.192 80 K C 0.771 177.370 176.600 -0.002 0.000 1.027 80 K CA 0.420 56.706 56.287 -0.001 0.000 1.059 80 K CB 0.056 32.555 32.500 -0.001 0.000 0.831 80 K HN 0.402 nan 8.250 nan 0.000 0.508 81 K N -1.873 118.525 120.400 -0.003 0.000 2.788 81 K HA 0.290 4.610 4.320 0.000 0.000 0.190 81 K C 0.311 176.909 176.600 -0.003 0.000 1.143 81 K CA -0.167 56.118 56.287 -0.003 0.000 1.099 81 K CB 1.032 33.529 32.500 -0.005 0.000 0.767 81 K HN -0.054 nan 8.250 nan 0.000 0.466 82 A N 0.469 123.288 122.820 -0.002 0.000 2.465 82 A HA 0.692 5.012 4.320 0.000 0.000 0.255 82 A C 1.259 178.842 177.584 -0.002 0.000 1.274 82 A CA 0.500 52.536 52.037 -0.002 0.000 0.920 82 A CB 0.213 19.212 19.000 -0.001 0.000 1.033 82 A HN 0.477 nan 8.150 nan 0.000 0.516 83 A N -2.915 119.904 122.820 -0.002 0.000 1.480 83 A HA 0.502 4.822 4.320 0.000 0.000 0.207 83 A C 1.285 178.868 177.584 -0.002 0.000 1.923 83 A CA 0.984 53.020 52.037 -0.002 0.000 1.531 83 A CB -0.372 18.627 19.000 -0.001 0.000 1.476 83 A HN 1.626 nan 8.150 nan 0.000 0.317 84 G N 0.083 108.882 108.800 -0.002 0.000 3.732 84 G HA2 0.147 4.107 3.960 0.000 0.000 0.220 84 G HA3 0.147 4.107 3.960 0.000 0.000 0.220 84 G C 0.237 175.136 174.900 -0.002 0.000 0.903 84 G CA -0.037 45.062 45.100 -0.002 0.000 0.896 84 G HN 1.284 nan 8.290 nan 0.000 0.685 85 I N -0.493 120.077 120.570 -0.001 0.000 2.648 85 I HA 0.418 4.588 4.170 0.000 0.000 0.284 85 I C 0.585 176.701 176.117 -0.001 0.000 1.153 85 I CA -0.147 61.153 61.300 -0.001 0.000 1.426 85 I CB 0.948 38.948 38.000 -0.000 0.000 1.381 85 I HN -0.025 nan 8.210 nan 0.000 0.571 86 K N 5.774 126.173 120.400 -0.001 0.000 2.243 86 K HA 0.209 4.529 4.320 0.000 0.000 0.232 86 K C -0.170 176.429 176.600 -0.001 0.000 1.237 86 K CA 0.164 56.450 56.287 -0.001 0.000 1.161 86 K CB -0.244 32.255 32.500 -0.001 0.000 1.505 86 K HN 1.018 nan 8.250 nan 0.000 0.271 87 S N -0.355 115.345 115.700 -0.001 0.000 3.598 87 S HA -0.192 4.278 4.470 0.000 0.000 0.633 87 S C 0.528 175.128 174.600 0.001 0.000 2.409 87 S CA 0.134 58.334 58.200 -0.000 0.000 2.818 87 S CB -1.370 61.830 63.200 0.000 0.000 0.322 87 S HN 0.848 nan 8.310 nan 0.000 1.609 88 G N 0.841 109.641 108.800 0.001 0.000 2.559 88 G HA2 0.376 4.336 3.960 0.000 0.000 0.235 88 G HA3 0.376 4.336 3.960 0.000 0.000 0.235 88 G C 0.963 175.863 174.900 0.001 0.000 1.266 88 G CA 0.424 45.525 45.100 0.002 0.000 0.847 88 G HN 1.462 nan 8.290 nan 0.000 0.583 89 S N 0.281 115.982 115.700 0.002 0.000 2.524 89 S HA 0.312 4.782 4.470 0.000 0.000 0.216 89 S C 2.029 176.630 174.600 0.002 0.000 0.987 89 S CA 0.828 59.029 58.200 0.001 0.000 0.909 89 S CB 0.118 63.318 63.200 0.001 0.000 0.781 89 S HN 2.216 nan 8.310 nan 0.000 0.521 90 G N 2.161 110.962 108.800 0.002 0.000 2.990 90 G HA2 -0.323 3.637 3.960 0.000 0.000 0.225 90 G HA3 -0.323 3.637 3.960 0.000 0.000 0.225 90 G C 0.025 174.927 174.900 0.002 0.000 1.304 90 G CA 0.303 45.404 45.100 0.002 0.000 0.816 90 G HN 0.582 nan 8.290 nan 0.000 0.528 91 K N 2.411 122.812 120.400 0.002 0.000 2.316 91 K HA 0.423 4.743 4.320 0.000 0.000 0.289 91 K C -2.576 174.025 176.600 0.002 0.000 1.070 91 K CA -1.433 54.856 56.287 0.002 0.000 0.928 91 K CB 1.370 33.871 32.500 0.002 0.000 1.039 91 K HN 0.111 nan 8.250 nan 0.000 0.480 92 P HA 0.018 nan 4.420 nan 0.000 0.249 92 P C -0.412 176.889 177.300 0.002 0.000 1.737 92 P CA 0.273 63.374 63.100 0.003 0.000 1.128 92 P CB -0.188 31.514 31.700 0.003 0.000 1.942 93 N N 0.924 119.625 118.700 0.002 0.000 2.979 93 N HA -0.195 4.545 4.740 0.000 0.000 0.234 93 N C 0.952 176.463 175.510 0.002 0.000 0.938 93 N CA 0.323 53.374 53.050 0.002 0.000 0.961 93 N CB -0.472 38.016 38.487 0.002 0.000 1.089 93 N HN 0.226 nan 8.380 nan 0.000 0.576 94 K N 0.181 120.582 120.400 0.002 0.000 2.097 94 K HA -0.097 4.223 4.320 0.000 0.000 0.205 94 K C 0.867 177.468 176.600 0.001 0.000 1.050 94 K CA 1.421 57.709 56.287 0.001 0.000 0.938 94 K CB -0.048 32.453 32.500 0.001 0.000 0.718 94 K HN 0.300 nan 8.250 nan 0.000 0.442 95 D N -0.638 119.763 120.400 0.001 0.000 2.570 95 D HA 0.129 4.769 4.640 0.000 0.000 0.266 95 D C -0.254 176.046 176.300 0.001 0.000 1.182 95 D CA -0.277 53.723 54.000 0.001 0.000 1.088 95 D CB 0.839 41.640 40.800 0.001 0.000 1.186 95 D HN -0.334 nan 8.370 nan 0.000 0.618 96 K N -0.341 120.060 120.400 0.001 0.000 2.792 96 K HA 0.316 4.636 4.320 0.000 0.000 0.207 96 K C 0.531 177.131 176.600 0.001 0.000 1.103 96 K CA -0.016 56.272 56.287 0.001 0.000 1.048 96 K CB 0.101 32.601 32.500 0.001 0.000 0.777 96 K HN 0.176 nan 8.250 nan 0.000 0.468 97 V N 0.098 120.013 119.914 0.001 0.000 2.370 97 V HA -0.194 3.926 4.120 0.000 0.000 0.252 97 V C 1.341 177.435 176.094 0.001 0.000 1.068 97 V CA 1.824 64.124 62.300 0.001 0.000 1.061 97 V CB -0.845 30.978 31.823 0.001 0.000 0.656 97 V HN 0.536 nan 8.190 nan 0.000 0.455 98 G N 1.314 110.114 108.800 0.001 0.000 2.299 98 G HA2 0.263 4.223 3.960 0.000 0.000 0.256 98 G HA3 0.263 4.223 3.960 0.000 0.000 0.256 98 G C -0.046 174.855 174.900 0.001 0.000 1.259 98 G CA -0.001 45.099 45.100 0.001 0.000 0.943 98 G HN 0.241 nan 8.290 nan 0.000 0.479 99 K N 3.365 123.765 120.400 0.000 0.000 2.723 99 K HA 0.227 4.547 4.320 0.000 0.000 0.229 99 K C -0.860 175.740 176.600 -0.000 0.000 1.022 99 K CA -0.527 55.760 56.287 0.000 0.000 1.045 99 K CB 1.432 33.932 32.500 -0.000 0.000 1.227 99 K HN 0.291 nan 8.250 nan 0.000 0.516 100 I N 1.910 122.480 120.570 0.000 0.000 2.404 100 I HA 0.227 4.397 4.170 0.000 0.000 0.293 100 I C 0.973 177.090 176.117 -0.000 0.000 0.992 100 I CA -0.785 60.515 61.300 -0.000 0.000 1.149 100 I CB 1.524 39.524 38.000 0.000 0.000 1.315 100 I HN 0.371 nan 8.210 nan 0.000 0.446 101 S N 5.260 120.959 115.700 -0.000 0.000 2.562 101 S HA 0.159 4.629 4.470 0.000 0.000 0.281 101 S C 1.020 175.620 174.600 -0.000 0.000 1.333 101 S CA -0.403 57.797 58.200 -0.001 0.000 1.052 101 S CB 1.297 64.497 63.200 -0.001 0.000 0.884 101 S HN 0.615 nan 8.310 nan 0.000 0.506 102 R N 2.425 122.925 120.500 -0.000 0.000 2.293 102 R HA 0.027 4.367 4.340 0.000 0.000 0.219 102 R C 2.037 178.337 176.300 0.000 0.000 1.091 102 R CA 1.371 57.471 56.100 0.000 0.000 1.004 102 R CB -1.201 29.099 30.300 0.000 0.000 0.865 102 R HN 0.880 nan 8.270 nan 0.000 0.469 103 A N -0.493 122.326 122.820 -0.000 0.000 2.066 103 A HA -0.071 4.249 4.320 0.000 0.000 0.218 103 A C 1.586 179.169 177.584 -0.001 0.000 1.157 103 A CA 0.969 53.006 52.037 -0.001 0.000 0.670 103 A CB -0.086 18.913 19.000 -0.001 0.000 0.804 103 A HN 0.439 nan 8.150 nan 0.000 0.453 104 Q N -1.506 118.293 119.800 -0.001 0.000 2.247 104 Q HA 0.324 4.664 4.340 0.000 0.000 0.211 104 Q C 1.126 177.126 176.000 0.000 0.000 0.861 104 Q CA -0.125 55.678 55.803 -0.001 0.000 0.949 104 Q CB 0.404 29.141 28.738 -0.001 0.000 1.115 104 Q HN 0.619 nan 8.270 nan 0.000 0.507 105 L N 0.362 121.586 121.223 0.001 0.000 2.592 105 L HA 0.036 4.376 4.340 0.000 0.000 0.227 105 L C 1.483 178.354 176.870 0.001 0.000 1.127 105 L CA 0.561 55.402 54.840 0.001 0.000 0.884 105 L CB 0.551 42.611 42.059 0.001 0.000 1.065 105 L HN 0.065 nan 8.230 nan 0.000 0.457 106 Q N -1.297 118.503 119.800 0.001 0.000 2.179 106 Q HA -0.014 4.327 4.340 0.000 0.000 0.244 106 Q C 1.590 177.590 176.000 0.001 0.000 0.808 106 Q CA 0.362 56.166 55.803 0.001 0.000 0.955 106 Q CB 0.458 29.197 28.738 0.001 0.000 1.141 106 Q HN 0.382 nan 8.270 nan 0.000 0.485 107 E N 0.643 120.843 120.200 0.000 0.000 2.015 107 E HA -0.090 4.260 4.350 0.000 0.000 0.191 107 E C 1.288 177.888 176.600 -0.000 0.000 0.991 107 E CA 1.854 58.254 56.400 -0.001 0.000 0.802 107 E CB -0.036 29.663 29.700 -0.002 0.000 0.759 107 E HN 0.612 nan 8.360 nan 0.000 0.447 108 I N -2.417 118.153 120.570 0.000 0.000 3.806 108 I HA 0.377 4.547 4.170 0.000 0.000 0.321 108 I C 0.705 176.823 176.117 0.003 0.000 1.315 108 I CA 0.247 61.548 61.300 0.001 0.000 1.148 108 I CB 0.414 38.415 38.000 0.001 0.000 1.028 108 I HN 0.031 nan 8.210 nan 0.000 0.415 109 A N 1.144 123.966 122.820 0.002 0.000 2.705 109 A HA 0.351 4.671 4.320 0.000 0.000 0.294 109 A C 0.909 178.495 177.584 0.003 0.000 1.039 109 A CA -0.270 51.769 52.037 0.003 0.000 1.005 109 A CB 0.109 19.111 19.000 0.003 0.000 1.192 109 A HN 0.542 nan 8.150 nan 0.000 0.513 110 Q N -1.815 117.986 119.800 0.003 0.000 1.907 110 Q HA 0.065 4.405 4.340 0.000 0.000 0.195 110 Q C 0.668 176.669 176.000 0.003 0.000 0.742 110 Q CA 0.938 56.742 55.803 0.002 0.000 0.877 110 Q CB 0.773 29.511 28.738 0.001 0.000 1.216 110 Q HN 0.422 nan 8.270 nan 0.000 0.417 111 T N -0.157 114.399 114.554 0.003 0.000 3.085 111 T HA 0.196 4.546 4.350 0.000 0.000 0.241 111 T C 0.336 175.039 174.700 0.005 0.000 0.988 111 T CA 0.067 62.169 62.100 0.003 0.000 1.117 111 T CB 0.249 69.118 68.868 0.001 0.000 0.978 111 T HN -0.034 nan 8.240 nan 0.000 0.454 112 K N 2.448 122.852 120.400 0.006 0.000 2.449 112 K HA 0.492 4.812 4.320 0.000 0.000 0.237 112 K C -0.166 176.440 176.600 0.009 0.000 1.265 112 K CA -0.225 56.068 56.287 0.009 0.000 1.193 112 K CB -0.028 32.478 32.500 0.009 0.000 1.515 112 K HN 0.255 nan 8.250 nan 0.000 0.259 113 A N 0.674 123.499 122.820 0.009 0.000 3.241 113 A HA 0.505 4.825 4.320 0.000 0.000 0.198 113 A C 0.291 177.880 177.584 0.009 0.000 1.003 113 A CA -0.076 51.966 52.037 0.009 0.000 1.134 113 A CB 0.388 19.392 19.000 0.007 0.000 1.289 113 A HN 0.433 nan 8.150 nan 0.000 0.623 114 A N -0.044 122.783 122.820 0.011 0.000 1.660 114 A HA 0.311 4.631 4.320 0.000 0.000 0.204 114 A C 1.217 178.810 177.584 0.014 0.000 1.880 114 A CA 1.042 53.086 52.037 0.012 0.000 1.437 114 A CB 0.033 19.039 19.000 0.010 0.000 1.444 114 A HN 0.426 nan 8.150 nan 0.000 0.360 115 D N 0.062 120.472 120.400 0.017 0.000 2.349 115 D HA 0.132 4.772 4.640 0.000 0.000 0.215 115 D C 1.059 177.372 176.300 0.022 0.000 1.016 115 D CA 0.245 54.258 54.000 0.021 0.000 0.870 115 D CB -0.112 40.703 40.800 0.024 0.000 0.917 115 D HN 0.482 nan 8.370 nan 0.000 0.524 116 M N 0.009 119.620 119.600 0.019 0.000 2.088 116 M HA 0.223 4.703 4.480 0.000 0.000 0.197 116 M C -0.101 176.209 176.300 0.017 0.000 1.105 116 M CA 0.051 55.362 55.300 0.019 0.000 1.275 116 M CB 0.644 33.255 32.600 0.017 0.000 1.111 116 M HN -0.317 nan 8.290 nan 0.000 0.664 117 T N 0.366 114.929 114.554 0.015 0.000 3.226 117 T HA 0.419 4.769 4.350 0.000 0.000 0.378 117 T C 0.258 174.965 174.700 0.011 0.000 1.380 117 T CA -0.516 61.592 62.100 0.013 0.000 1.396 117 T CB 0.525 69.401 68.868 0.014 0.000 1.044 117 T HN 0.849 nan 8.240 nan 0.000 0.586 118 G N 0.455 109.261 108.800 0.010 0.000 2.826 118 G HA2 0.504 4.465 3.960 0.000 0.000 0.197 118 G HA3 0.504 4.465 3.960 0.000 0.000 0.197 118 G C 1.012 175.917 174.900 0.008 0.000 1.072 118 G CA 0.533 45.639 45.100 0.009 0.000 0.733 118 G HN 0.886 nan 8.290 nan 0.000 0.674 119 A N 0.431 123.256 122.820 0.008 0.000 4.453 119 A HA -0.244 4.076 4.320 0.000 0.000 0.327 119 A C 0.629 178.216 177.584 0.006 0.000 1.888 119 A CA 1.603 53.644 52.037 0.007 0.000 0.787 119 A CB -1.949 17.055 19.000 0.007 0.000 1.389 119 A HN 0.391 nan 8.150 nan 0.000 0.476 120 D N 0.044 120.447 120.400 0.006 0.000 2.384 120 D HA 0.470 5.110 4.640 0.000 0.000 0.244 120 D C 1.075 177.378 176.300 0.005 0.000 1.251 120 D CA 0.343 54.346 54.000 0.005 0.000 0.961 120 D CB 0.041 40.844 40.800 0.004 0.000 1.116 120 D HN 0.516 nan 8.370 nan 0.000 0.484 121 I N 0.495 121.068 120.570 0.004 0.000 3.688 121 I HA -0.039 4.131 4.170 0.000 0.000 0.307 121 I C 0.861 176.980 176.117 0.004 0.000 1.287 121 I CA 0.477 61.780 61.300 0.004 0.000 1.192 121 I CB -0.271 37.731 38.000 0.003 0.000 1.043 121 I HN 0.135 nan 8.210 nan 0.000 0.442 122 E N 1.191 121.394 120.200 0.004 0.000 2.421 122 E HA 0.217 4.567 4.350 0.000 0.000 0.209 122 E C 1.788 178.391 176.600 0.005 0.000 0.871 122 E CA 0.283 56.685 56.400 0.004 0.000 1.064 122 E CB 0.374 30.076 29.700 0.004 0.000 1.075 122 E HN 0.341 nan 8.360 nan 0.000 0.513 123 A N -0.159 122.664 122.820 0.006 0.000 2.423 123 A HA 0.292 4.612 4.320 0.000 0.000 0.246 123 A C 1.365 178.954 177.584 0.007 0.000 1.278 123 A CA 0.149 52.190 52.037 0.007 0.000 0.903 123 A CB -0.160 18.844 19.000 0.007 0.000 0.997 123 A HN 0.113 nan 8.150 nan 0.000 0.510 124 M N -1.520 118.084 119.600 0.007 0.000 3.058 124 M HA 0.028 4.508 4.480 0.000 0.000 0.242 124 M C 2.396 178.700 176.300 0.006 0.000 1.512 124 M CA 1.471 56.775 55.300 0.007 0.000 1.274 124 M CB -0.253 32.351 32.600 0.007 0.000 1.179 124 M HN 0.431 nan 8.290 nan 0.000 0.573 125 T N -0.219 114.338 114.554 0.005 0.000 2.643 125 T HA -0.076 4.274 4.350 0.000 0.000 0.264 125 T C 1.863 176.566 174.700 0.005 0.000 1.045 125 T CA 1.105 63.208 62.100 0.005 0.000 1.155 125 T CB -0.661 68.209 68.868 0.004 0.000 0.863 125 T HN 0.250 nan 8.240 nan 0.000 0.420 126 R N 1.338 121.841 120.500 0.005 0.000 2.159 126 R HA -0.012 4.328 4.340 0.000 0.000 0.237 126 R C 2.902 179.205 176.300 0.006 0.000 1.131 126 R CA 1.335 57.438 56.100 0.005 0.000 0.982 126 R CB -0.643 29.660 30.300 0.005 0.000 0.868 126 R HN 0.421 nan 8.270 nan 0.000 0.453 127 S N 0.798 116.501 115.700 0.006 0.000 2.400 127 S HA -0.082 4.388 4.470 0.000 0.000 0.232 127 S C 1.762 176.367 174.600 0.007 0.000 1.025 127 S CA 0.951 59.155 58.200 0.007 0.000 0.993 127 S CB -0.048 63.157 63.200 0.009 0.000 0.808 127 S HN 0.238 nan 8.310 nan 0.000 0.478 128 I N 1.036 121.610 120.570 0.007 0.000 3.228 128 I HA 0.101 4.271 4.170 0.000 0.000 0.279 128 I C 1.944 178.064 176.117 0.005 0.000 1.221 128 I CA 0.487 61.791 61.300 0.006 0.000 1.458 128 I CB -1.279 36.724 38.000 0.005 0.000 1.105 128 I HN 0.302 nan 8.210 nan 0.000 0.445 129 E N 1.493 121.696 120.200 0.005 0.000 2.204 129 E HA -0.086 4.264 4.350 0.000 0.000 0.194 129 E C 2.268 178.871 176.600 0.004 0.000 0.989 129 E CA 1.063 57.465 56.400 0.004 0.000 0.824 129 E CB -0.083 29.619 29.700 0.004 0.000 0.756 129 E HN 0.547 nan 8.360 nan 0.000 0.477 130 G N 1.227 110.030 108.800 0.005 0.000 2.430 130 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 130 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 130 G C 1.725 176.629 174.900 0.006 0.000 1.146 130 G CA 1.175 46.279 45.100 0.006 0.000 0.793 130 G HN 0.343 nan 8.290 nan 0.000 0.537 131 T N -1.930 112.628 114.554 0.006 0.000 3.160 131 T HA 0.513 4.863 4.350 0.000 0.000 0.257 131 T C 1.991 176.694 174.700 0.006 0.000 1.147 131 T CA 1.164 63.268 62.100 0.007 0.000 1.064 131 T CB 0.337 69.209 68.868 0.008 0.000 0.949 131 T HN 0.233 nan 8.240 nan 0.000 0.526 132 A N 2.002 124.825 122.820 0.005 0.000 1.944 132 A HA 0.354 4.674 4.320 0.000 0.000 0.207 132 A C 2.198 179.784 177.584 0.004 0.000 1.265 132 A CA -0.191 51.848 52.037 0.004 0.000 0.712 132 A CB -0.084 18.918 19.000 0.003 0.000 0.915 132 A HN 0.419 nan 8.150 nan 0.000 0.470 133 R N 0.613 121.116 120.500 0.004 0.000 2.391 133 R HA 0.166 4.506 4.340 0.000 0.000 0.225 133 R C 1.108 177.410 176.300 0.004 0.000 1.079 133 R CA 0.462 56.564 56.100 0.004 0.000 1.147 133 R CB -0.097 30.205 30.300 0.003 0.000 1.103 133 R HN 0.468 nan 8.270 nan 0.000 0.499 134 S N 1.179 116.882 115.700 0.004 0.000 2.357 134 S HA -0.047 4.423 4.470 0.000 0.000 0.209 134 S C 1.944 176.547 174.600 0.004 0.000 1.023 134 S CA 0.580 58.783 58.200 0.005 0.000 0.933 134 S CB 0.018 63.221 63.200 0.006 0.000 0.897 134 S HN 0.396 nan 8.310 nan 0.000 0.529 135 M N 0.878 120.481 119.600 0.004 0.000 2.374 135 M HA 0.203 4.683 4.480 0.000 0.000 0.264 135 M C 0.831 177.132 176.300 0.003 0.000 1.067 135 M CA 1.597 56.900 55.300 0.004 0.000 1.103 135 M CB -0.625 31.977 32.600 0.004 0.000 1.402 135 M HN 0.372 nan 8.290 nan 0.000 0.444 136 G N 2.092 110.894 108.800 0.003 0.000 2.867 136 G HA2 0.083 4.044 3.960 0.000 0.000 0.182 136 G HA3 0.083 4.044 3.960 0.000 0.000 0.182 136 G C -0.904 173.997 174.900 0.002 0.000 1.029 136 G CA -0.548 44.554 45.100 0.002 0.000 1.093 136 G HN 0.408 nan 8.290 nan 0.000 0.585 137 L N -0.570 120.654 121.223 0.002 0.000 2.293 137 L HA 0.939 5.279 4.340 0.000 0.000 0.264 137 L C 1.123 177.994 176.870 0.002 0.000 1.029 137 L CA -1.083 53.758 54.840 0.002 0.000 0.897 137 L CB 1.744 43.804 42.059 0.002 0.000 1.497 137 L HN 0.568 nan 8.230 nan 0.000 0.495 138 V N -2.150 117.765 119.914 0.002 0.000 3.554 138 V HA 0.822 4.942 4.120 0.000 0.000 0.309 138 V C -0.638 175.457 176.094 0.002 0.000 1.435 138 V CA -0.249 62.052 62.300 0.002 0.000 0.978 138 V CB 1.543 33.366 31.823 0.001 0.000 1.144 138 V HN 0.599 nan 8.190 nan 0.000 0.479 139 V N -2.898 117.017 119.914 0.001 0.000 3.112 139 V HA 1.021 5.141 4.120 0.000 0.000 0.310 139 V C -0.938 175.156 176.094 0.001 0.000 1.364 139 V CA -0.323 61.978 62.300 0.001 0.000 1.058 139 V CB 1.638 33.462 31.823 0.002 0.000 1.079 139 V HN 1.457 nan 8.190 nan 0.000 0.463 140 E N 0.274 120.475 120.200 0.001 0.000 2.529 140 E HA 0.231 4.581 4.350 0.000 0.000 0.334 140 E C -0.883 175.718 176.600 0.001 0.000 1.071 140 E CA -0.225 56.175 56.400 0.001 0.000 0.656 140 E CB -0.113 29.587 29.700 0.001 0.000 1.364 140 E HN 0.858 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683