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 3k41_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTcDLVGEKG KESEKQLALL KRLTPLFQKS FESTVGQSPD MYSYVFRVcR DATA SEQUENCE EAGQHSSGAG LVQIQKSNGK ETVVGRFNET QIFQGSNWIM LIYKGGDEYD DATA SEQUENCE NHcGREQRRA VVMIScNRHT LADNFNPVSE ERGMVQDcFY LFEMDSSLAc DATA SEQUENCE S 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.600 176.600 -0.001 0.000 0.988 4 K CA 0.000 56.330 56.287 0.072 0.000 0.838 4 K CB 0.000 32.508 32.500 0.013 0.000 1.064 5 T N -0.400 114.165 114.554 0.018 0.000 2.693 5 T HA 0.462 4.783 4.350 -0.049 0.000 0.278 5 T C -0.749 173.971 174.700 0.034 0.000 0.994 5 T CA -0.500 61.480 62.100 -0.199 0.000 1.033 5 T CB 1.234 69.984 68.868 -0.197 0.000 1.342 5 T HN 0.298 nan 8.240 nan 0.000 0.538 6 c N 2.696 121.249 118.600 -0.079 0.000 2.657 6 c HA 0.404 4.945 4.570 -0.049 0.000 0.420 6 c C -0.114 174.055 174.090 0.131 0.000 1.323 6 c CA -0.281 56.133 56.329 0.140 0.000 1.894 6 c CB -0.866 41.700 42.510 0.093 0.000 2.681 6 c HN 0.654 nan 8.230 nan 0.000 0.613 7 D N 2.507 122.994 120.400 0.145 0.000 2.505 7 D HA 0.435 5.045 4.640 -0.049 0.000 0.249 7 D C -0.400 175.946 176.300 0.077 0.000 1.082 7 D CA -0.155 53.894 54.000 0.082 0.000 0.839 7 D CB 1.496 42.326 40.800 0.050 0.000 1.317 7 D HN 0.390 nan 8.370 nan 0.000 0.497 8 L N 1.246 122.501 121.223 0.053 0.000 2.395 8 L HA 0.439 4.750 4.340 -0.049 0.000 0.269 8 L C 0.307 177.199 176.870 0.037 0.000 1.133 8 L CA -0.816 54.048 54.840 0.040 0.000 0.812 8 L CB 1.204 43.271 42.059 0.013 0.000 1.125 8 L HN 0.148 nan 8.230 nan 0.000 0.452 9 V N -0.722 119.217 119.914 0.041 0.000 2.769 9 V HA 1.068 5.158 4.120 -0.049 0.000 0.312 9 V C 0.107 176.228 176.094 0.045 0.000 1.061 9 V CA -0.041 62.286 62.300 0.045 0.000 0.931 9 V CB 1.066 32.925 31.823 0.060 0.000 1.010 9 V HN 1.038 nan 8.190 nan 0.000 0.433 10 G N 2.978 111.805 108.800 0.045 0.000 2.343 10 G HA2 0.105 4.036 3.960 -0.049 0.000 0.562 10 G HA3 0.105 4.036 3.960 -0.049 0.000 0.562 10 G C -0.795 174.128 174.900 0.039 0.000 1.269 10 G CA -0.362 44.769 45.100 0.051 0.000 1.011 10 G HN 1.430 nan 8.290 nan 0.000 0.498 11 E N 0.601 120.826 120.200 0.042 0.000 2.316 11 E HA 0.456 4.776 4.350 -0.049 0.000 0.275 11 E C 0.342 176.958 176.600 0.026 0.000 1.029 11 E CA -0.654 55.766 56.400 0.033 0.000 0.871 11 E CB 0.995 30.716 29.700 0.036 0.000 1.022 11 E HN 0.613 nan 8.360 nan 0.000 0.418 12 K N 2.479 122.892 120.400 0.021 0.000 2.298 12 K HA 0.538 4.828 4.320 -0.049 0.000 0.280 12 K C 0.124 176.734 176.600 0.016 0.000 1.032 12 K CA -0.096 56.200 56.287 0.016 0.000 0.958 12 K CB 1.303 33.812 32.500 0.014 0.000 0.978 12 K HN 0.832 nan 8.250 nan 0.000 0.472 13 G N 2.070 110.878 108.800 0.013 0.000 2.367 13 G HA2 -0.033 3.897 3.960 -0.049 0.000 0.272 13 G HA3 -0.033 3.897 3.960 -0.049 0.000 0.272 13 G C -0.157 174.750 174.900 0.011 0.000 1.271 13 G CA -0.555 44.553 45.100 0.013 0.000 0.893 13 G HN 0.376 nan 8.290 nan 0.000 0.485 14 K N 0.105 120.513 120.400 0.012 0.000 2.063 14 K HA -0.089 4.201 4.320 -0.049 0.000 0.208 14 K C 2.096 178.702 176.600 0.009 0.000 1.048 14 K CA 1.726 58.019 56.287 0.010 0.000 0.928 14 K CB -0.043 32.464 32.500 0.012 0.000 0.713 14 K HN 0.375 nan 8.250 nan 0.000 0.442 15 E N 0.632 120.841 120.200 0.015 0.000 2.072 15 E HA -0.130 4.191 4.350 -0.049 0.000 0.191 15 E C 2.112 178.706 176.600 -0.009 0.000 0.985 15 E CA 0.848 57.257 56.400 0.014 0.000 0.801 15 E CB -0.401 29.322 29.700 0.038 0.000 0.750 15 E HN 0.150 nan 8.360 nan 0.000 0.452 16 S N 0.886 116.583 115.700 -0.006 0.000 2.370 16 S HA -0.199 4.241 4.470 -0.049 0.000 0.226 16 S C 1.888 176.479 174.600 -0.015 0.000 1.033 16 S CA 1.522 59.713 58.200 -0.016 0.000 1.011 16 S CB -0.061 63.138 63.200 -0.001 0.000 0.852 16 S HN 0.238 nan 8.310 nan 0.000 0.457 17 E N 1.048 121.245 120.200 -0.005 0.000 2.110 17 E HA -0.179 4.141 4.350 -0.049 0.000 0.193 17 E C 1.846 178.442 176.600 -0.007 0.000 0.988 17 E CA 1.270 57.669 56.400 -0.003 0.000 0.804 17 E CB -0.225 29.476 29.700 0.001 0.000 0.745 17 E HN 0.573 nan 8.360 nan 0.000 0.458 18 K N 0.007 120.400 120.400 -0.012 0.000 2.097 18 K HA -0.102 4.189 4.320 -0.049 0.000 0.205 18 K C 2.466 179.050 176.600 -0.028 0.000 1.050 18 K CA 1.267 57.544 56.287 -0.016 0.000 0.938 18 K CB -0.054 32.439 32.500 -0.012 0.000 0.718 18 K HN 0.195 nan 8.250 nan 0.000 0.442 19 Q N 0.585 120.355 119.800 -0.050 0.000 2.167 19 Q HA -0.064 4.246 4.340 -0.049 0.000 0.202 19 Q C 2.066 178.050 176.000 -0.027 0.000 0.970 19 Q CA 0.879 56.638 55.803 -0.074 0.000 0.855 19 Q CB -0.009 28.651 28.738 -0.130 0.000 0.911 19 Q HN 0.305 nan 8.270 nan 0.000 0.438 20 L N 0.018 121.235 121.223 -0.009 0.000 2.093 20 L HA -0.154 4.156 4.340 -0.049 0.000 0.208 20 L C 2.482 179.366 176.870 0.023 0.000 1.085 20 L CA 0.849 55.698 54.840 0.016 0.000 0.755 20 L CB -0.544 41.524 42.059 0.016 0.000 0.904 20 L HN 0.218 nan 8.230 nan 0.000 0.435 21 A N 0.189 123.014 122.820 0.009 0.000 1.902 21 A HA -0.174 4.116 4.320 -0.049 0.000 0.217 21 A C 2.236 179.826 177.584 0.011 0.000 1.181 21 A CA 1.386 53.427 52.037 0.007 0.000 0.623 21 A CB -0.645 18.354 19.000 -0.002 0.000 0.818 21 A HN 0.354 nan 8.150 nan 0.000 0.443 22 L N -0.712 120.517 121.223 0.009 0.000 2.046 22 L HA -0.176 4.135 4.340 -0.049 0.000 0.208 22 L C 2.576 179.476 176.870 0.050 0.000 1.077 22 L CA 1.071 55.922 54.840 0.019 0.000 0.747 22 L CB -0.596 41.468 42.059 0.008 0.000 0.896 22 L HN 0.380 nan 8.230 nan 0.000 0.432 23 L N -0.110 121.156 121.223 0.072 0.000 2.046 23 L HA -0.232 4.079 4.340 -0.049 0.000 0.208 23 L C 2.689 179.661 176.870 0.171 0.000 1.077 23 L CA 1.123 56.055 54.840 0.153 0.000 0.747 23 L CB -0.475 41.675 42.059 0.150 0.000 0.896 23 L HN 0.212 nan 8.230 nan 0.000 0.432 24 K N 0.751 121.205 120.400 0.091 0.000 2.063 24 K HA -0.212 4.078 4.320 -0.049 0.000 0.208 24 K C 2.223 178.790 176.600 -0.054 0.000 1.048 24 K CA 1.445 57.750 56.287 0.030 0.000 0.928 24 K CB -0.248 32.262 32.500 0.017 0.000 0.713 24 K HN 0.021 nan 8.250 nan 0.000 0.442 25 R N 0.149 120.631 120.500 -0.029 0.000 2.152 25 R HA -0.029 4.282 4.340 -0.049 0.000 0.232 25 R C 1.525 177.772 176.300 -0.087 0.000 1.117 25 R CA 1.237 57.306 56.100 -0.051 0.000 0.981 25 R CB -0.156 30.133 30.300 -0.019 0.000 0.870 25 R HN 0.277 nan 8.270 nan 0.000 0.451 26 L N 0.103 121.285 121.223 -0.069 0.000 2.599 26 L HA 0.017 4.327 4.340 -0.049 0.000 0.230 26 L C 1.683 178.281 176.870 -0.454 0.000 1.141 26 L CA 0.199 54.991 54.840 -0.080 0.000 0.877 26 L CB -0.144 41.995 42.059 0.133 0.000 1.009 26 L HN 0.163 nan 8.230 nan 0.000 0.447 27 T N 1.145 115.224 114.554 -0.792 0.000 2.653 27 T HA -0.133 4.188 4.350 -0.049 0.000 0.268 27 T C -0.417 173.749 174.700 -0.891 0.000 1.035 27 T CA 1.673 62.890 62.100 -1.472 0.000 1.154 27 T CB -1.056 67.372 68.868 -0.733 0.000 0.862 27 T HN 0.335 nan 8.240 nan 0.000 0.441 28 P HA 0.009 nan 4.420 nan 0.000 0.223 28 P C 1.212 178.432 177.300 -0.134 0.000 1.144 28 P CA 0.910 63.879 63.100 -0.218 0.000 0.783 28 P CB -0.279 31.345 31.700 -0.127 0.000 0.771 29 L N -2.816 118.337 121.223 -0.116 0.000 2.477 29 L HA 0.048 4.359 4.340 -0.049 0.000 0.220 29 L C 2.355 179.308 176.870 0.138 0.000 1.106 29 L CA 0.223 55.105 54.840 0.070 0.000 0.851 29 L CB -0.782 41.386 42.059 0.182 0.000 0.994 29 L HN -0.168 nan 8.230 nan 0.000 0.462 30 F N 1.295 121.193 119.950 -0.086 0.000 2.087 30 F HA -0.257 4.240 4.527 -0.051 0.000 0.299 30 F C 2.673 178.363 175.800 -0.183 0.000 1.100 30 F CA 1.055 58.967 58.000 -0.146 0.000 1.226 30 F CB -1.097 37.824 39.000 -0.132 0.000 0.983 30 F HN 0.241 nan 8.300 nan 0.000 0.479 31 Q N 0.817 120.642 119.800 0.042 0.000 2.437 31 Q HA -0.069 4.241 4.340 -0.049 0.000 0.210 31 Q C 0.650 176.561 176.000 -0.149 0.000 0.972 31 Q CA 0.678 56.447 55.803 -0.056 0.000 0.903 31 Q CB -0.415 28.293 28.738 -0.049 0.000 0.967 31 Q HN 0.409 nan 8.270 nan 0.000 0.486 32 K N 0.650 120.920 120.400 -0.218 0.000 2.102 32 K HA 0.383 4.673 4.320 -0.049 0.000 0.244 32 K C -0.148 176.078 176.600 -0.622 0.000 1.021 32 K CA -0.218 55.809 56.287 -0.434 0.000 0.913 32 K CB 0.920 33.079 32.500 -0.568 0.000 1.062 32 K HN -0.141 nan 8.250 nan 0.000 0.485 33 S N 0.980 116.211 115.700 -0.781 0.000 2.575 33 S HA 0.582 5.022 4.470 -0.049 0.000 0.278 33 S C -1.699 172.436 174.600 -0.775 0.000 1.139 33 S CA -0.818 56.985 58.200 -0.660 0.000 0.954 33 S CB 0.330 63.334 63.200 -0.327 0.000 1.054 33 S HN 0.375 nan 8.310 nan 0.000 0.483 34 F N 2.806 122.629 119.950 -0.212 0.000 2.495 34 F HA 0.671 5.172 4.527 -0.044 0.000 0.327 34 F C 0.252 176.006 175.800 -0.076 0.000 1.103 34 F CA -0.658 57.250 58.000 -0.153 0.000 0.949 34 F CB 1.851 40.667 39.000 -0.306 0.000 1.142 34 F HN 0.639 nan 8.300 nan 0.000 0.457 35 E N 0.662 121.067 120.200 0.343 0.000 2.367 35 E HA 0.741 5.062 4.350 -0.049 0.000 0.273 35 E C -1.463 175.454 176.600 0.529 0.000 0.903 35 E CA -0.878 55.770 56.400 0.412 0.000 0.764 35 E CB 2.275 32.109 29.700 0.224 0.000 1.252 35 E HN 0.401 nan 8.360 nan 0.000 0.446 36 S N 1.155 117.166 115.700 0.518 0.000 2.562 36 S HA 0.535 4.975 4.470 -0.049 0.000 0.274 36 S C -1.412 173.384 174.600 0.327 0.000 1.160 36 S CA -0.610 57.806 58.200 0.360 0.000 0.933 36 S CB 1.397 64.739 63.200 0.238 0.000 1.100 36 S HN 0.543 nan 8.310 nan 0.000 0.468 37 T N 3.967 118.659 114.554 0.229 0.000 2.797 37 T HA 0.714 5.034 4.350 -0.049 0.000 0.279 37 T C -0.189 174.618 174.700 0.180 0.000 0.991 37 T CA -0.422 61.799 62.100 0.203 0.000 0.979 37 T CB 1.111 70.060 68.868 0.135 0.000 0.943 37 T HN 1.092 nan 8.240 nan 0.000 0.444 38 V N -0.072 119.972 119.914 0.216 0.000 3.160 38 V HA 1.072 5.163 4.120 -0.049 0.000 0.310 38 V C 0.069 176.250 176.094 0.145 0.000 1.181 38 V CA -0.268 62.134 62.300 0.170 0.000 1.047 38 V CB 1.152 33.089 31.823 0.190 0.000 1.068 38 V HN 1.372 nan 8.190 nan 0.000 0.441 39 G N 1.047 109.902 108.800 0.092 0.000 2.746 39 G HA2 0.017 3.947 3.960 -0.049 0.000 0.685 39 G HA3 0.017 3.947 3.960 -0.049 0.000 0.685 39 G C -1.038 173.860 174.900 -0.003 0.000 1.350 39 G CA -0.060 45.066 45.100 0.045 0.000 0.837 39 G HN 1.196 nan 8.290 nan 0.000 0.564 40 Q N -0.420 119.363 119.800 -0.028 0.000 2.348 40 Q HA 0.655 4.965 4.340 -0.049 0.000 0.271 40 Q C 0.270 176.230 176.000 -0.066 0.000 1.067 40 Q CA -0.714 55.068 55.803 -0.035 0.000 0.839 40 Q CB 1.904 30.631 28.738 -0.020 0.000 1.354 40 Q HN 0.706 nan 8.270 nan 0.000 0.447 41 S N 2.749 118.414 115.700 -0.058 0.000 2.558 41 S HA 0.017 4.458 4.470 -0.049 0.000 0.287 41 S C -1.534 173.031 174.600 -0.058 0.000 1.321 41 S CA -0.564 57.596 58.200 -0.067 0.000 1.048 41 S CB 0.166 63.340 63.200 -0.044 0.000 0.844 41 S HN 0.548 nan 8.310 nan 0.000 0.512 42 P HA 0.189 nan 4.420 nan 0.000 0.257 42 P C -0.608 176.598 177.300 -0.157 0.000 1.325 42 P CA 0.192 63.243 63.100 -0.082 0.000 0.850 42 P CB 0.177 31.848 31.700 -0.049 0.000 1.324 43 D N 0.569 120.848 120.400 -0.202 0.000 2.895 43 D HA 0.138 4.749 4.640 -0.049 0.000 0.258 43 D C 0.174 176.131 176.300 -0.572 0.000 1.311 43 D CA -0.126 53.625 54.000 -0.414 0.000 0.843 43 D CB 0.251 40.915 40.800 -0.227 0.000 1.055 43 D HN 0.260 nan 8.370 nan 0.000 0.486 44 M N 1.200 120.551 119.600 -0.413 0.000 2.146 44 M HA 0.194 4.644 4.480 -0.049 0.000 0.352 44 M C -1.482 174.626 176.300 -0.319 0.000 1.343 44 M CA -0.062 55.082 55.300 -0.261 0.000 1.115 44 M CB 0.432 32.965 32.600 -0.113 0.000 1.657 44 M HN -0.127 nan 8.290 nan 0.000 0.471 45 Y N 2.097 122.410 120.300 0.021 0.000 2.485 45 Y HA 0.520 5.038 4.550 -0.054 0.000 0.345 45 Y C -0.115 175.750 175.900 -0.057 0.000 0.998 45 Y CA -1.008 57.050 58.100 -0.072 0.000 1.059 45 Y CB 2.250 40.618 38.460 -0.155 0.000 1.234 45 Y HN 0.613 nan 8.280 nan 0.000 0.461 46 S N 2.269 117.997 115.700 0.047 0.000 2.552 46 S HA 0.620 5.060 4.470 -0.049 0.000 0.314 46 S C -1.748 172.834 174.600 -0.031 0.000 1.099 46 S CA -0.437 57.814 58.200 0.084 0.000 1.070 46 S CB 0.074 63.328 63.200 0.089 0.000 0.998 46 S HN 0.467 nan 8.310 nan 0.000 0.474 47 Y N 2.916 123.388 120.300 0.287 0.000 2.341 47 Y HA 0.577 5.103 4.550 -0.040 0.000 0.337 47 Y C 0.015 176.128 175.900 0.356 0.000 1.014 47 Y CA -0.771 57.521 58.100 0.320 0.000 1.111 47 Y CB 1.741 40.476 38.460 0.458 0.000 1.194 47 Y HN 0.381 nan 8.280 nan 0.000 0.462 48 V N 5.085 125.193 119.914 0.322 0.000 2.448 48 V HA 0.360 4.450 4.120 -0.049 0.000 0.295 48 V C -1.018 175.150 176.094 0.123 0.000 1.025 48 V CA -0.917 61.489 62.300 0.177 0.000 0.859 48 V CB 1.379 33.245 31.823 0.071 0.000 0.988 48 V HN 0.558 nan 8.190 nan 0.000 0.431 49 F N 5.819 125.613 119.950 -0.260 0.000 2.520 49 F HA 0.829 5.331 4.527 -0.042 0.000 0.322 49 F C -0.268 175.480 175.800 -0.088 0.000 1.103 49 F CA -0.874 56.947 58.000 -0.297 0.000 0.926 49 F CB 1.590 40.067 39.000 -0.871 0.000 1.154 49 F HN 0.414 nan 8.300 nan 0.000 0.453 50 R N 3.552 123.702 120.500 -0.584 0.000 2.808 50 R HA 0.662 4.972 4.340 -0.049 0.000 0.272 50 R C -1.805 174.133 176.300 -0.604 0.000 0.995 50 R CA -1.310 54.421 56.100 -0.615 0.000 0.917 50 R CB 2.454 32.551 30.300 -0.339 0.000 1.217 50 R HN 0.461 nan 8.270 nan 0.000 0.471 51 V N 1.774 121.446 119.914 -0.403 0.000 2.334 51 V HA 0.076 4.167 4.120 -0.049 0.000 0.267 51 V C 0.400 176.260 176.094 -0.391 0.000 1.040 51 V CA -0.485 61.728 62.300 -0.144 0.000 0.866 51 V CB 0.753 32.644 31.823 0.114 0.000 1.019 51 V HN 1.048 nan 8.190 nan 0.000 0.468 52 c N 4.427 122.747 118.600 -0.466 0.000 4.297 52 c HA -0.134 4.407 4.570 -0.049 0.000 0.290 52 c C 0.891 174.075 174.090 -1.510 0.000 1.444 52 c CA 0.467 56.172 56.329 -1.040 0.000 1.982 52 c CB -2.561 39.243 42.510 -1.178 0.000 1.276 52 c HN 0.876 nan 8.230 nan 0.000 0.797 53 R N -0.062 119.715 120.500 -1.206 0.000 2.836 53 R HA 0.533 4.843 4.340 -0.049 0.000 0.269 53 R C -0.322 175.725 176.300 -0.421 0.000 1.010 53 R CA -0.827 54.767 56.100 -0.844 0.000 0.930 53 R CB 0.674 30.702 30.300 -0.454 0.000 1.218 53 R HN 0.280 nan 8.270 nan 0.000 0.473 54 E N 1.057 121.205 120.200 -0.086 0.000 2.383 54 E HA 0.110 4.430 4.350 -0.049 0.000 0.257 54 E C 0.162 176.747 176.600 -0.024 0.000 1.079 54 E CA 0.342 56.796 56.400 0.091 0.000 0.934 54 E CB 0.624 30.362 29.700 0.062 0.000 0.978 54 E HN 0.629 nan 8.360 nan 0.000 0.462 55 A N 3.925 126.742 122.820 -0.005 0.000 2.267 55 A HA 0.345 4.636 4.320 -0.049 0.000 0.213 55 A C 1.038 178.598 177.584 -0.039 0.000 1.192 55 A CA 0.453 52.464 52.037 -0.043 0.000 0.851 55 A CB 0.151 19.141 19.000 -0.017 0.000 0.881 55 A HN 0.592 nan 8.150 nan 0.000 0.494 56 G N -1.595 107.183 108.800 -0.037 0.000 2.531 56 G HA2 0.449 4.380 3.960 -0.049 0.000 0.313 56 G HA3 0.449 4.380 3.960 -0.049 0.000 0.313 56 G C 0.087 174.913 174.900 -0.123 0.000 1.238 56 G CA -0.328 44.731 45.100 -0.068 0.000 0.994 56 G HN 0.269 nan 8.290 nan 0.000 0.493 57 Q N -1.002 118.651 119.800 -0.245 0.000 2.247 57 Q HA 0.141 4.452 4.340 -0.049 0.000 0.204 57 Q C 0.037 175.723 176.000 -0.523 0.000 0.872 57 Q CA 0.155 55.726 55.803 -0.387 0.000 0.951 57 Q CB 0.464 28.908 28.738 -0.490 0.000 1.099 57 Q HN 0.546 nan 8.270 nan 0.000 0.501 58 H N -1.098 117.959 119.070 -0.022 0.000 2.649 58 H HA 0.180 4.707 4.556 -0.049 0.000 0.258 58 H C 0.133 175.443 175.328 -0.029 0.000 1.165 58 H CA -0.179 55.855 56.048 -0.024 0.000 1.006 58 H CB 0.997 30.744 29.762 -0.025 0.000 1.743 58 H HN 0.070 nan 8.280 nan 0.000 0.609 59 S N 0.795 116.522 115.700 0.045 0.000 3.614 59 S HA -0.202 4.238 4.470 -0.049 0.000 0.360 59 S C 0.973 175.571 174.600 -0.004 0.000 1.023 59 S CA 0.751 58.962 58.200 0.018 0.000 1.114 59 S CB -1.458 61.754 63.200 0.019 0.000 0.907 59 S HN 0.502 nan 8.310 nan 0.000 0.470 60 S N 0.029 115.720 115.700 -0.014 0.000 2.548 60 S HA 0.440 4.880 4.470 -0.049 0.000 0.215 60 S C 1.663 176.173 174.600 -0.149 0.000 0.976 60 S CA 0.481 58.647 58.200 -0.057 0.000 0.908 60 S CB 0.425 63.607 63.200 -0.030 0.000 0.781 60 S HN 1.983 nan 8.310 nan 0.000 0.519 61 G N 1.629 110.322 108.800 -0.179 0.000 2.137 61 G HA2 -0.169 3.761 3.960 -0.049 0.000 0.237 61 G HA3 -0.169 3.761 3.960 -0.049 0.000 0.237 61 G C 0.130 174.733 174.900 -0.495 0.000 1.002 61 G CA -0.132 44.698 45.100 -0.450 0.000 0.702 61 G HN 0.827 nan 8.290 nan 0.000 0.515 62 A N -0.112 122.598 122.820 -0.183 0.000 2.477 62 A HA 0.652 4.943 4.320 -0.049 0.000 0.246 62 A C 1.576 179.154 177.584 -0.010 0.000 1.078 62 A CA 1.296 53.261 52.037 -0.120 0.000 0.770 62 A CB 0.708 19.676 19.000 -0.054 0.000 1.011 62 A HN 1.504 nan 8.150 nan 0.000 0.494 63 G N 0.893 109.621 108.800 -0.120 0.000 2.762 63 G HA2 0.414 4.345 3.960 -0.049 0.000 0.209 63 G HA3 0.414 4.345 3.960 -0.049 0.000 0.209 63 G C 0.100 175.100 174.900 0.166 0.000 1.134 63 G CA 0.292 45.295 45.100 -0.163 0.000 0.781 63 G HN 0.687 nan 8.290 nan 0.000 0.528 64 L N 1.031 122.340 121.223 0.143 0.000 2.526 64 L HA 0.574 4.884 4.340 -0.049 0.000 0.263 64 L C -1.054 175.861 176.870 0.074 0.000 0.943 64 L CA -1.037 53.909 54.840 0.178 0.000 0.859 64 L CB 2.346 44.518 42.059 0.189 0.000 1.313 64 L HN 0.013 nan 8.230 nan 0.000 0.406 65 V N 1.249 121.207 119.914 0.073 0.000 3.074 65 V HA 0.647 4.737 4.120 -0.049 0.000 0.314 65 V C -1.136 174.966 176.094 0.013 0.000 1.117 65 V CA -0.629 61.681 62.300 0.015 0.000 1.014 65 V CB 1.842 33.659 31.823 -0.010 0.000 1.057 65 V HN 0.900 nan 8.190 nan 0.000 0.438 66 Q N 1.748 121.478 119.800 -0.117 0.000 2.331 66 Q HA 0.692 5.003 4.340 -0.049 0.000 0.267 66 Q C -1.728 174.146 176.000 -0.209 0.000 1.006 66 Q CA -0.740 54.848 55.803 -0.358 0.000 0.818 66 Q CB 2.041 30.484 28.738 -0.493 0.000 1.276 66 Q HN 0.880 nan 8.270 nan 0.000 0.450 67 I N 3.377 123.850 120.570 -0.161 0.000 2.389 67 I HA 0.171 4.311 4.170 -0.049 0.000 0.288 67 I C -0.514 175.662 176.117 0.098 0.000 0.999 67 I CA -0.927 60.364 61.300 -0.015 0.000 1.129 67 I CB 1.962 39.959 38.000 -0.004 0.000 1.288 67 I HN 0.594 nan 8.210 nan 0.000 0.444 68 Q N 6.421 126.312 119.800 0.152 0.000 2.286 68 Q HA 0.088 4.399 4.340 -0.049 0.000 0.265 68 Q C 0.793 176.822 176.000 0.049 0.000 1.080 68 Q CA 0.274 56.173 55.803 0.161 0.000 0.906 68 Q CB 0.767 29.591 28.738 0.143 0.000 1.227 68 Q HN 0.355 nan 8.270 nan 0.000 0.409 69 K N 2.055 122.460 120.400 0.008 0.000 2.044 69 K HA -0.181 4.110 4.320 -0.049 0.000 0.210 69 K C 1.712 178.307 176.600 -0.007 0.000 1.049 69 K CA 1.767 58.054 56.287 -0.001 0.000 0.927 69 K CB -0.634 31.857 32.500 -0.014 0.000 0.713 69 K HN 0.828 nan 8.250 nan 0.000 0.443 70 S N 2.173 117.857 115.700 -0.026 0.000 2.377 70 S HA -0.175 4.265 4.470 -0.049 0.000 0.224 70 S C 0.845 175.445 174.600 -0.000 0.000 1.042 70 S CA 1.304 59.494 58.200 -0.018 0.000 1.086 70 S CB -0.746 62.437 63.200 -0.028 0.000 0.995 70 S HN 0.430 nan 8.310 nan 0.000 0.428 71 N N 0.914 119.619 118.700 0.009 0.000 2.483 71 N HA 0.342 5.052 4.740 -0.049 0.000 0.267 71 N C 0.401 175.929 175.510 0.030 0.000 0.998 71 N CA -0.065 52.997 53.050 0.019 0.000 0.918 71 N CB 1.427 39.928 38.487 0.023 0.000 1.215 71 N HN 0.358 nan 8.380 nan 0.000 0.500 72 G N 1.696 110.512 108.800 0.028 0.000 3.241 72 G HA2 -0.274 3.657 3.960 -0.049 0.000 0.197 72 G HA3 -0.274 3.657 3.960 -0.049 0.000 0.197 72 G C 0.519 175.444 174.900 0.042 0.000 1.198 72 G CA 0.175 45.294 45.100 0.031 0.000 1.156 72 G HN 0.729 nan 8.290 nan 0.000 0.516 73 K N 0.630 121.061 120.400 0.051 0.000 2.447 73 K HA 0.102 4.393 4.320 -0.049 0.000 0.281 73 K C -0.050 176.581 176.600 0.051 0.000 1.031 73 K CA -0.156 56.166 56.287 0.058 0.000 1.019 73 K CB 0.335 32.873 32.500 0.064 0.000 0.918 73 K HN 0.313 nan 8.250 nan 0.000 0.476 74 E N 3.251 123.483 120.200 0.053 0.000 2.156 74 E HA 0.171 4.492 4.350 -0.049 0.000 0.279 74 E C -1.287 175.323 176.600 0.017 0.000 0.965 74 E CA -0.633 55.784 56.400 0.028 0.000 0.789 74 E CB 1.414 31.134 29.700 0.034 0.000 1.098 74 E HN 0.531 nan 8.360 nan 0.000 0.397 75 T N 3.119 117.656 114.554 -0.028 0.000 2.807 75 T HA 0.267 4.587 4.350 -0.049 0.000 0.279 75 T C -0.595 174.059 174.700 -0.076 0.000 0.993 75 T CA -0.593 61.476 62.100 -0.052 0.000 0.970 75 T CB 1.367 70.187 68.868 -0.081 0.000 0.950 75 T HN 0.225 nan 8.240 nan 0.000 0.441 76 V N 4.572 124.446 119.914 -0.066 0.000 2.427 76 V HA 0.094 4.185 4.120 -0.049 0.000 0.268 76 V C 1.267 177.297 176.094 -0.106 0.000 1.046 76 V CA 0.004 62.262 62.300 -0.070 0.000 0.970 76 V CB 1.064 32.853 31.823 -0.056 0.000 1.001 76 V HN 0.849 nan 8.190 nan 0.000 0.476 77 V N 4.176 124.022 119.914 -0.114 0.000 2.535 77 V HA 0.317 4.407 4.120 -0.049 0.000 0.246 77 V C 1.096 177.184 176.094 -0.010 0.000 1.045 77 V CA 1.500 63.698 62.300 -0.169 0.000 1.058 77 V CB -0.050 31.630 31.823 -0.239 0.000 0.689 77 V HN 0.959 nan 8.190 nan 0.000 0.461 78 G N -0.482 108.338 108.800 0.034 0.000 2.703 78 G HA2 0.598 4.528 3.960 -0.049 0.000 0.294 78 G HA3 0.598 4.528 3.960 -0.049 0.000 0.294 78 G C -1.391 173.475 174.900 -0.057 0.000 1.451 78 G CA -0.845 44.307 45.100 0.086 0.000 0.869 78 G HN 0.055 nan 8.290 nan 0.000 0.516 79 R N 0.461 120.886 120.500 -0.124 0.000 2.514 79 R HA 0.353 4.664 4.340 -0.049 0.000 0.301 79 R C 0.729 176.774 176.300 -0.425 0.000 0.962 79 R CA -0.892 55.008 56.100 -0.333 0.000 0.882 79 R CB 1.375 31.497 30.300 -0.298 0.000 1.143 79 R HN 0.614 nan 8.270 nan 0.000 0.452 80 F N 1.142 120.754 119.950 -0.563 0.000 2.771 80 F HA -0.023 4.474 4.527 -0.051 0.000 0.299 80 F C 1.333 177.045 175.800 -0.146 0.000 1.177 80 F CA 0.018 57.722 58.000 -0.493 0.000 1.450 80 F CB -0.253 38.433 39.000 -0.524 0.000 1.114 80 F HN 0.402 nan 8.300 nan 0.000 0.587 81 N N 1.007 119.513 118.700 -0.325 0.000 2.461 81 N HA -0.084 4.626 4.740 -0.049 0.000 0.188 81 N C -0.314 175.174 175.510 -0.036 0.000 1.134 81 N CA 0.335 53.295 53.050 -0.149 0.000 0.878 81 N CB -0.483 37.854 38.487 -0.251 0.000 0.972 81 N HN 0.599 nan 8.380 nan 0.000 0.456 82 E N 0.296 120.501 120.200 0.008 0.000 3.666 82 E HA 0.196 4.516 4.350 -0.049 0.000 0.230 82 E C -0.963 175.739 176.600 0.169 0.000 1.235 82 E CA -0.253 56.188 56.400 0.069 0.000 1.096 82 E CB 0.799 30.526 29.700 0.045 0.000 1.287 82 E HN 0.087 nan 8.360 nan 0.000 0.406 83 T N 1.221 115.889 114.554 0.190 0.000 2.902 83 T HA 0.389 4.709 4.350 -0.049 0.000 0.283 83 T C -0.183 174.587 174.700 0.117 0.000 1.009 83 T CA -0.502 61.743 62.100 0.243 0.000 1.051 83 T CB 1.659 70.706 68.868 0.298 0.000 0.999 83 T HN 0.171 nan 8.240 nan 0.000 0.474 84 Q N 1.497 121.349 119.800 0.087 0.000 2.372 84 Q HA 0.749 5.060 4.340 -0.049 0.000 0.273 84 Q C -1.284 174.634 176.000 -0.137 0.000 1.078 84 Q CA -0.727 55.054 55.803 -0.036 0.000 0.806 84 Q CB 3.123 31.952 28.738 0.153 0.000 1.332 84 Q HN 0.590 nan 8.270 nan 0.000 0.435 85 I N 1.611 121.879 120.570 -0.503 0.000 2.692 85 I HA 0.560 4.700 4.170 -0.049 0.000 0.293 85 I C -1.952 173.741 176.117 -0.707 0.000 1.200 85 I CA -0.762 60.334 61.300 -0.341 0.000 1.036 85 I CB 1.484 39.414 38.000 -0.117 0.000 1.258 85 I HN 0.572 nan 8.210 nan 0.000 0.421 86 F N 4.689 124.706 119.950 0.111 0.000 2.578 86 F HA 0.465 4.962 4.527 -0.049 0.000 0.311 86 F C -0.412 175.452 175.800 0.108 0.000 1.094 86 F CA -0.688 57.380 58.000 0.113 0.000 0.923 86 F CB 1.790 40.885 39.000 0.158 0.000 1.230 86 F HN 0.313 nan 8.300 nan 0.000 0.450 87 Q N 1.787 121.675 119.800 0.148 0.000 2.340 87 Q HA 0.637 4.948 4.340 -0.049 0.000 0.259 87 Q C -0.191 175.642 176.000 -0.278 0.000 0.964 87 Q CA -0.226 55.558 55.803 -0.032 0.000 0.900 87 Q CB 1.439 30.150 28.738 -0.045 0.000 1.228 87 Q HN 0.862 nan 8.270 nan 0.000 0.449 88 G N 1.424 109.775 108.800 -0.749 0.000 2.531 88 G HA2 0.285 4.216 3.960 -0.049 0.000 0.313 88 G HA3 0.285 4.216 3.960 -0.049 0.000 0.313 88 G C 0.301 174.712 174.900 -0.816 0.000 1.238 88 G CA -0.392 43.898 45.100 -1.351 0.000 0.994 88 G HN 0.687 nan 8.290 nan 0.000 0.493 89 S N 0.151 115.452 115.700 -0.665 0.000 2.359 89 S HA -0.111 4.330 4.470 -0.049 0.000 0.224 89 S C 1.437 175.864 174.600 -0.288 0.000 1.035 89 S CA 1.198 59.188 58.200 -0.351 0.000 1.018 89 S CB -0.105 62.964 63.200 -0.218 0.000 0.876 89 S HN 0.608 nan 8.310 nan 0.000 0.448 90 N N -0.000 118.497 118.700 -0.338 0.000 2.291 90 N HA 0.189 4.899 4.740 -0.049 0.000 0.244 90 N C -0.548 174.992 175.510 0.050 0.000 1.216 90 N CA -0.060 52.931 53.050 -0.097 0.000 0.879 90 N CB 0.706 39.207 38.487 0.023 0.000 1.167 90 N HN 0.613 nan 8.380 nan 0.000 0.515 91 W N -0.345 120.969 121.300 0.024 0.000 3.005 91 W HA 0.574 5.214 4.660 -0.034 0.000 0.343 91 W C -1.976 174.566 176.519 0.039 0.000 1.243 91 W CA -0.725 56.636 57.345 0.028 0.000 1.186 91 W CB 0.548 30.020 29.460 0.021 0.000 1.453 91 W HN -0.376 nan 8.180 nan 0.000 0.575 92 I N 2.646 123.544 120.570 0.546 0.000 2.498 92 I HA 0.320 4.460 4.170 -0.049 0.000 0.290 92 I C -0.406 175.989 176.117 0.463 0.000 1.032 92 I CA -1.053 60.510 61.300 0.438 0.000 1.073 92 I CB 2.395 40.525 38.000 0.217 0.000 1.251 92 I HN 0.376 nan 8.210 nan 0.000 0.426 93 M N 7.533 127.439 119.600 0.510 0.000 2.088 93 M HA 0.467 4.918 4.480 -0.049 0.000 0.346 93 M C -1.860 174.585 176.300 0.243 0.000 1.111 93 M CA -0.710 54.760 55.300 0.284 0.000 1.017 93 M CB 1.312 34.066 32.600 0.256 0.000 1.568 93 M HN 0.485 nan 8.290 nan 0.000 0.445 94 L N 7.285 128.563 121.223 0.091 0.000 2.313 94 L HA 0.680 4.991 4.340 -0.049 0.000 0.283 94 L C -1.594 175.232 176.870 -0.074 0.000 1.013 94 L CA -0.230 54.608 54.840 -0.003 0.000 0.816 94 L CB 1.442 43.456 42.059 -0.075 0.000 1.236 94 L HN 0.742 nan 8.230 nan 0.000 0.419 95 I N 5.120 125.673 120.570 -0.029 0.000 2.509 95 I HA 0.337 4.478 4.170 -0.049 0.000 0.293 95 I C -1.349 174.820 176.117 0.086 0.000 1.020 95 I CA -0.724 60.591 61.300 0.026 0.000 1.088 95 I CB 1.797 39.880 38.000 0.138 0.000 1.267 95 I HN 0.447 nan 8.210 nan 0.000 0.430 96 Y N 5.322 125.705 120.300 0.139 0.000 2.338 96 Y HA 0.464 4.986 4.550 -0.047 0.000 0.328 96 Y C 0.138 176.105 175.900 0.112 0.000 0.965 96 Y CA -1.155 57.022 58.100 0.128 0.000 1.208 96 Y CB 1.376 39.919 38.460 0.139 0.000 1.132 96 Y HN 0.407 nan 8.280 nan 0.000 0.469 97 K N 0.479 121.028 120.400 0.248 0.000 2.526 97 K HA 0.607 4.898 4.320 -0.049 0.000 0.256 97 K C 0.587 177.248 176.600 0.101 0.000 1.035 97 K CA -0.370 56.017 56.287 0.166 0.000 1.011 97 K CB 0.713 33.294 32.500 0.134 0.000 1.343 97 K HN 0.754 nan 8.250 nan 0.000 0.510 98 G N 0.263 109.107 108.800 0.074 0.000 2.221 98 G HA2 -0.224 3.707 3.960 -0.049 0.000 0.265 98 G HA3 -0.224 3.707 3.960 -0.049 0.000 0.265 98 G C 0.349 175.249 174.900 0.000 0.000 1.041 98 G CA 0.199 45.315 45.100 0.026 0.000 0.807 98 G HN 0.746 nan 8.290 nan 0.000 0.502 99 G N -0.952 107.860 108.800 0.020 0.000 2.553 99 G HA2 0.483 4.414 3.960 -0.049 0.000 0.278 99 G HA3 0.483 4.414 3.960 -0.049 0.000 0.278 99 G C -0.065 174.811 174.900 -0.040 0.000 1.349 99 G CA -0.175 44.913 45.100 -0.020 0.000 1.037 99 G HN 0.244 nan 8.290 nan 0.000 0.508 100 D N 0.287 120.645 120.400 -0.070 0.000 2.399 100 D HA 0.160 4.770 4.640 -0.049 0.000 0.241 100 D C 0.544 176.789 176.300 -0.091 0.000 1.133 100 D CA 0.484 54.444 54.000 -0.067 0.000 0.890 100 D CB 0.942 41.701 40.800 -0.069 0.000 1.201 100 D HN 0.316 nan 8.370 nan 0.000 0.432 101 E N 0.598 120.777 120.200 -0.035 0.000 2.383 101 E HA 0.063 4.384 4.350 -0.049 0.000 0.264 101 E C -0.392 176.218 176.600 0.016 0.000 1.050 101 E CA -0.104 56.302 56.400 0.010 0.000 0.896 101 E CB 0.481 30.215 29.700 0.056 0.000 0.982 101 E HN 0.298 nan 8.360 nan 0.000 0.424 102 Y N 1.407 121.762 120.300 0.093 0.000 2.326 102 Y HA -0.016 4.503 4.550 -0.052 0.000 0.333 102 Y C 1.199 177.154 175.900 0.092 0.000 1.240 102 Y CA 0.161 58.326 58.100 0.109 0.000 1.365 102 Y CB 0.700 39.237 38.460 0.129 0.000 1.289 102 Y HN 0.576 nan 8.280 nan 0.000 0.548 103 D N -0.175 120.395 120.400 0.282 0.000 2.338 103 D HA -0.056 4.554 4.640 -0.049 0.000 0.224 103 D C 0.794 177.173 176.300 0.132 0.000 0.967 103 D CA 0.967 55.067 54.000 0.166 0.000 0.896 103 D CB 0.337 41.215 40.800 0.130 0.000 1.028 103 D HN 0.595 nan 8.370 nan 0.000 0.493 104 N N -0.439 118.350 118.700 0.147 0.000 2.606 104 N HA -0.003 4.708 4.740 -0.049 0.000 0.208 104 N C 0.353 175.819 175.510 -0.074 0.000 1.046 104 N CA 0.124 53.179 53.050 0.009 0.000 0.891 104 N CB 0.443 38.885 38.487 -0.074 0.000 1.344 104 N HN 0.184 nan 8.380 nan 0.000 0.437 105 H N 0.295 119.311 119.070 -0.090 0.000 2.660 105 H HA 0.193 4.720 4.556 -0.047 0.000 0.374 105 H C 0.881 175.992 175.328 -0.361 0.000 1.291 105 H CA -0.123 55.749 56.048 -0.293 0.000 1.437 105 H CB 0.434 29.859 29.762 -0.562 0.000 1.509 105 H HN 0.150 nan 8.280 nan 0.000 0.614 106 c N 1.389 119.859 118.600 -0.217 0.000 4.114 106 c HA -0.136 4.404 4.570 -0.049 0.000 0.300 106 c C 1.732 175.812 174.090 -0.016 0.000 1.423 106 c CA 0.909 57.139 56.329 -0.165 0.000 2.034 106 c CB -2.708 39.603 42.510 -0.332 0.000 1.299 106 c HN 1.378 nan 8.230 nan 0.000 0.727 107 G N 0.297 109.093 108.800 -0.008 0.000 2.212 107 G HA2 -0.361 3.569 3.960 -0.049 0.000 0.267 107 G HA3 -0.361 3.569 3.960 -0.049 0.000 0.267 107 G C 0.591 175.533 174.900 0.070 0.000 1.002 107 G CA 0.918 46.034 45.100 0.028 0.000 0.729 107 G HN 1.322 nan 8.290 nan 0.000 0.517 108 R N -1.637 118.928 120.500 0.108 0.000 3.770 108 R HA -0.215 4.096 4.340 -0.049 0.000 0.305 108 R C 0.957 177.372 176.300 0.191 0.000 1.184 108 R CA 1.600 57.802 56.100 0.169 0.000 0.823 108 R CB -2.230 28.135 30.300 0.108 0.000 1.285 108 R HN 0.994 nan 8.270 nan 0.000 0.499 109 E N 1.187 121.522 120.200 0.225 0.000 2.397 109 E HA 0.153 4.473 4.350 -0.049 0.000 0.254 109 E C -0.383 176.357 176.600 0.233 0.000 1.231 109 E CA -0.739 55.783 56.400 0.203 0.000 0.954 109 E CB 0.527 30.341 29.700 0.191 0.000 1.024 109 E HN 0.156 nan 8.360 nan 0.000 0.481 110 Q N 0.747 120.638 119.800 0.152 0.000 2.352 110 Q HA 0.183 4.493 4.340 -0.049 0.000 0.260 110 Q C -0.195 175.878 176.000 0.121 0.000 0.976 110 Q CA -0.201 55.658 55.803 0.094 0.000 0.881 110 Q CB 0.881 29.660 28.738 0.068 0.000 1.235 110 Q HN 0.315 nan 8.270 nan 0.000 0.419 111 R N 1.199 121.703 120.500 0.007 0.000 2.774 111 R HA 0.304 4.614 4.340 -0.049 0.000 0.269 111 R C 0.043 176.450 176.300 0.178 0.000 1.068 111 R CA 0.096 56.234 56.100 0.063 0.000 1.180 111 R CB 0.538 30.791 30.300 -0.078 0.000 1.077 111 R HN 0.511 nan 8.270 nan 0.000 0.513 112 R N -0.202 120.484 120.500 0.310 0.000 2.668 112 R HA 0.516 4.827 4.340 -0.049 0.000 0.272 112 R C -2.017 174.527 176.300 0.406 0.000 1.019 112 R CA -0.530 55.755 56.100 0.308 0.000 0.894 112 R CB 2.029 32.506 30.300 0.295 0.000 1.228 112 R HN 0.695 nan 8.270 nan 0.000 0.460 113 A N 3.003 126.034 122.820 0.353 0.000 2.331 113 A HA 0.631 4.921 4.320 -0.049 0.000 0.320 113 A C -1.203 176.545 177.584 0.274 0.000 1.138 113 A CA -0.603 51.676 52.037 0.403 0.000 0.790 113 A CB 1.802 20.987 19.000 0.308 0.000 1.206 113 A HN 0.353 nan 8.150 nan 0.000 0.470 114 V N 3.378 123.477 119.914 0.307 0.000 2.407 114 V HA 0.418 4.508 4.120 -0.049 0.000 0.291 114 V C -0.576 175.593 176.094 0.125 0.000 1.018 114 V CA -0.446 61.928 62.300 0.125 0.000 0.842 114 V CB 1.467 33.303 31.823 0.022 0.000 0.996 114 V HN 0.648 nan 8.190 nan 0.000 0.426 115 V N 5.918 125.819 119.914 -0.023 0.000 2.378 115 V HA 0.475 4.565 4.120 -0.049 0.000 0.288 115 V C -0.056 175.998 176.094 -0.067 0.000 1.016 115 V CA -0.615 61.637 62.300 -0.080 0.000 0.840 115 V CB 1.721 33.317 31.823 -0.378 0.000 0.994 115 V HN 0.715 nan 8.190 nan 0.000 0.431 116 M N 6.093 125.654 119.600 -0.065 0.000 2.094 116 M HA 0.483 4.933 4.480 -0.049 0.000 0.348 116 M C -0.442 175.850 176.300 -0.012 0.000 1.267 116 M CA -0.280 54.966 55.300 -0.090 0.000 1.125 116 M CB 0.590 33.069 32.600 -0.202 0.000 1.527 116 M HN 0.422 nan 8.290 nan 0.000 0.447 117 I N 2.376 122.986 120.570 0.067 0.000 2.287 117 I HA 0.189 4.329 4.170 -0.049 0.000 0.290 117 I C 0.364 176.578 176.117 0.161 0.000 1.069 117 I CA -0.173 61.187 61.300 0.100 0.000 1.237 117 I CB 0.501 38.571 38.000 0.117 0.000 1.418 117 I HN 0.533 nan 8.210 nan 0.000 0.481 118 S N 4.738 120.515 115.700 0.128 0.000 2.586 118 S HA 0.171 4.612 4.470 -0.049 0.000 0.274 118 S C -0.056 174.625 174.600 0.135 0.000 1.281 118 S CA -0.648 57.653 58.200 0.168 0.000 1.035 118 S CB 1.443 64.714 63.200 0.118 0.000 0.962 118 S HN 0.785 nan 8.310 nan 0.000 0.512 119 c N 3.938 122.622 118.600 0.140 0.000 2.653 119 c HA 0.411 4.952 4.570 -0.049 0.000 0.421 119 c C 0.026 174.174 174.090 0.096 0.000 1.334 119 c CA -0.268 56.121 56.329 0.099 0.000 1.885 119 c CB -1.027 41.529 42.510 0.077 0.000 2.645 119 c HN 0.852 nan 8.230 nan 0.000 0.601 120 N N 4.311 123.068 118.700 0.094 0.000 2.629 120 N HA 0.251 4.961 4.740 -0.049 0.000 0.277 120 N C 0.659 176.241 175.510 0.121 0.000 1.188 120 N CA -0.516 52.611 53.050 0.129 0.000 0.835 120 N CB 0.712 39.273 38.487 0.123 0.000 1.420 120 N HN 0.773 nan 8.380 nan 0.000 0.542 121 R N 1.410 121.966 120.500 0.095 0.000 2.200 121 R HA -0.098 4.213 4.340 -0.049 0.000 0.234 121 R C 0.326 176.559 176.300 -0.111 0.000 1.127 121 R CA 1.149 57.222 56.100 -0.045 0.000 0.989 121 R CB -0.326 29.881 30.300 -0.155 0.000 0.869 121 R HN 0.616 nan 8.270 nan 0.000 0.459 122 H N -1.064 118.022 119.070 0.027 0.000 2.548 122 H HA 0.114 4.641 4.556 -0.048 0.000 0.268 122 H C 0.397 175.744 175.328 0.033 0.000 0.975 122 H CA 0.700 56.764 56.048 0.027 0.000 1.195 122 H CB 0.503 30.281 29.762 0.028 0.000 1.397 122 H HN -0.026 nan 8.280 nan 0.000 0.572 123 T N -0.897 113.740 114.554 0.137 0.000 2.932 123 T HA 0.186 4.506 4.350 -0.049 0.000 0.318 123 T C 0.459 175.208 174.700 0.082 0.000 1.265 123 T CA -0.740 61.423 62.100 0.104 0.000 1.036 123 T CB 1.146 70.082 68.868 0.113 0.000 1.209 123 T HN 0.048 nan 8.240 nan 0.000 0.484 124 L N 3.794 125.063 121.223 0.076 0.000 2.156 124 L HA 0.647 4.957 4.340 -0.049 0.000 0.208 124 L C 0.640 177.567 176.870 0.094 0.000 1.095 124 L CA 1.847 56.729 54.840 0.071 0.000 0.770 124 L CB -0.372 41.725 42.059 0.063 0.000 0.914 124 L HN 0.871 nan 8.230 nan 0.000 0.439 125 A N -1.248 121.646 122.820 0.123 0.000 2.560 125 A HA 0.617 4.907 4.320 -0.049 0.000 0.300 125 A C -1.449 176.231 177.584 0.161 0.000 1.062 125 A CA -0.698 51.415 52.037 0.126 0.000 0.767 125 A CB 0.747 19.902 19.000 0.258 0.000 1.288 125 A HN 0.091 nan 8.150 nan 0.000 0.396 126 D N 0.640 121.093 120.400 0.088 0.000 2.755 126 D HA 0.287 4.898 4.640 -0.049 0.000 0.277 126 D C -0.745 175.620 176.300 0.108 0.000 1.261 126 D CA 0.072 54.153 54.000 0.135 0.000 0.759 126 D CB 1.071 41.946 40.800 0.124 0.000 1.279 126 D HN 0.615 nan 8.370 nan 0.000 0.420 127 N N 0.441 119.226 118.700 0.141 0.000 2.735 127 N HA -0.248 4.462 4.740 -0.049 0.000 0.248 127 N C -0.233 175.358 175.510 0.136 0.000 1.083 127 N CA 0.447 53.568 53.050 0.118 0.000 0.703 127 N CB -1.876 36.651 38.487 0.067 0.000 1.005 127 N HN 0.329 nan 8.380 nan 0.000 0.550 128 F N 1.716 121.695 119.950 0.048 0.000 2.543 128 F HA 0.314 4.822 4.527 -0.031 0.000 0.375 128 F C 0.366 176.228 175.800 0.103 0.000 1.075 128 F CA -0.186 57.844 58.000 0.049 0.000 1.225 128 F CB 0.387 39.461 39.000 0.124 0.000 1.099 128 F HN 0.023 nan 8.300 nan 0.000 0.561 129 N N 6.482 124.843 118.700 -0.565 0.000 2.371 129 N HA 0.326 5.037 4.740 -0.049 0.000 0.280 129 N C -3.047 172.190 175.510 -0.456 0.000 1.084 129 N CA -1.439 51.335 53.050 -0.460 0.000 0.892 129 N CB 2.876 41.254 38.487 -0.181 0.000 1.653 129 N HN 0.204 nan 8.380 nan 0.000 0.480 130 P HA 0.182 nan 4.420 nan 0.000 0.275 130 P C 0.435 177.499 177.300 -0.393 0.000 1.227 130 P CA -0.306 62.511 63.100 -0.472 0.000 0.781 130 P CB 1.454 32.869 31.700 -0.476 0.000 0.906 131 V N 1.103 120.736 119.914 -0.469 0.000 2.627 131 V HA 0.127 4.218 4.120 -0.049 0.000 0.239 131 V C 0.747 176.665 176.094 -0.294 0.000 1.077 131 V CA 1.445 63.565 62.300 -0.300 0.000 1.103 131 V CB -0.041 31.639 31.823 -0.239 0.000 0.802 131 V HN 0.805 nan 8.190 nan 0.000 0.482 132 S N -0.974 114.492 115.700 -0.390 0.000 2.611 132 S HA 0.405 4.845 4.470 -0.049 0.000 0.270 132 S C -1.281 173.047 174.600 -0.454 0.000 1.131 132 S CA -0.757 57.236 58.200 -0.344 0.000 0.826 132 S CB 2.205 65.246 63.200 -0.265 0.000 1.095 132 S HN 0.339 nan 8.310 nan 0.000 0.461 133 E N 0.409 120.339 120.200 -0.450 0.000 2.145 133 E HA 0.392 4.712 4.350 -0.049 0.000 0.262 133 E C -1.158 175.082 176.600 -0.600 0.000 0.883 133 E CA -0.322 55.698 56.400 -0.633 0.000 0.748 133 E CB 1.230 30.495 29.700 -0.726 0.000 1.140 133 E HN 0.581 nan 8.360 nan 0.000 0.417 134 E N 4.698 124.423 120.200 -0.791 0.000 1.941 134 E HA 0.055 4.376 4.350 -0.049 0.000 0.275 134 E C -0.004 176.285 176.600 -0.519 0.000 1.113 134 E CA -0.078 55.900 56.400 -0.703 0.000 0.878 134 E CB 0.201 29.224 29.700 -1.130 0.000 1.070 134 E HN 0.570 nan 8.360 nan 0.000 0.399 135 R N 2.609 122.868 120.500 -0.400 0.000 2.629 135 R HA 0.327 4.638 4.340 -0.049 0.000 0.386 135 R C 0.799 176.978 176.300 -0.203 0.000 1.071 135 R CA -0.014 55.854 56.100 -0.386 0.000 1.104 135 R CB 0.398 30.364 30.300 -0.556 0.000 1.370 135 R HN 0.383 nan 8.270 nan 0.000 0.574 136 G N 0.696 109.397 108.800 -0.165 0.000 3.189 136 G HA2 0.189 4.120 3.960 -0.049 0.000 0.225 136 G HA3 0.189 4.120 3.960 -0.049 0.000 0.225 136 G C 0.291 175.145 174.900 -0.075 0.000 1.159 136 G CA -0.195 44.852 45.100 -0.089 0.000 0.763 136 G HN 0.044 nan 8.290 nan 0.000 0.549 137 M N 0.490 120.039 119.600 -0.085 0.000 2.573 137 M HA 0.244 4.694 4.480 -0.049 0.000 0.309 137 M C 1.624 177.894 176.300 -0.051 0.000 1.202 137 M CA -0.711 54.560 55.300 -0.049 0.000 0.975 137 M CB 1.549 34.138 32.600 -0.018 0.000 1.600 137 M HN -0.014 nan 8.290 nan 0.000 0.479 138 V N -1.255 118.642 119.914 -0.028 0.000 3.406 138 V HA 0.070 4.161 4.120 -0.049 0.000 0.263 138 V C 0.277 176.369 176.094 -0.004 0.000 1.172 138 V CA 0.698 62.983 62.300 -0.025 0.000 1.140 138 V CB -0.937 30.876 31.823 -0.016 0.000 0.784 138 V HN 0.979 nan 8.190 nan 0.000 0.467 139 Q N -1.438 118.368 119.800 0.011 0.000 2.702 139 Q HA 0.340 4.651 4.340 -0.049 0.000 0.289 139 Q C -0.608 175.434 176.000 0.069 0.000 0.923 139 Q CA -0.146 55.683 55.803 0.043 0.000 0.787 139 Q CB 0.700 29.465 28.738 0.044 0.000 1.476 139 Q HN 0.068 nan 8.270 nan 0.000 0.402 140 D N -0.675 119.789 120.400 0.107 0.000 2.835 140 D HA -0.135 4.476 4.640 -0.049 0.000 0.230 140 D C -0.958 175.491 176.300 0.249 0.000 1.130 140 D CA 0.698 54.788 54.000 0.150 0.000 0.738 140 D CB -1.233 39.633 40.800 0.109 0.000 1.090 140 D HN 0.713 nan 8.370 nan 0.000 0.433 141 c N 0.125 118.854 118.600 0.215 0.000 2.553 141 c HA 0.840 5.381 4.570 -0.049 0.000 0.345 141 c C 0.427 174.753 174.090 0.392 0.000 1.369 141 c CA -0.138 56.294 56.329 0.173 0.000 2.447 141 c CB 0.067 42.583 42.510 0.010 0.000 2.358 141 c HN 0.407 nan 8.230 nan 0.000 0.676 142 F N -1.926 118.058 119.950 0.056 0.000 2.769 142 F HA 0.529 5.021 4.527 -0.057 0.000 0.313 142 F C -1.844 173.972 175.800 0.026 0.000 1.146 142 F CA -1.529 56.544 58.000 0.123 0.000 0.934 142 F CB 0.279 39.334 39.000 0.091 0.000 1.283 142 F HN 0.447 nan 8.300 nan 0.000 0.443 143 Y N 2.295 122.675 120.300 0.134 0.000 2.328 143 Y HA 0.667 5.186 4.550 -0.052 0.000 0.337 143 Y C -0.471 175.362 175.900 -0.112 0.000 1.008 143 Y CA -0.810 57.214 58.100 -0.126 0.000 1.129 143 Y CB 1.761 40.233 38.460 0.020 0.000 1.185 143 Y HN 0.713 nan 8.280 nan 0.000 0.476 144 L N 4.826 125.875 121.223 -0.290 0.000 2.317 144 L HA 0.694 5.004 4.340 -0.049 0.000 0.281 144 L C -1.632 174.864 176.870 -0.624 0.000 1.024 144 L CA -0.560 54.177 54.840 -0.171 0.000 0.810 144 L CB 0.305 42.363 42.059 -0.002 0.000 1.240 144 L HN 0.420 nan 8.230 nan 0.000 0.427 145 F N 1.746 121.623 119.950 -0.122 0.000 2.650 145 F HA 0.679 5.183 4.527 -0.039 0.000 0.320 145 F C -0.346 175.334 175.800 -0.200 0.000 1.091 145 F CA -0.703 57.158 58.000 -0.232 0.000 0.962 145 F CB 1.793 40.639 39.000 -0.257 0.000 1.363 145 F HN 0.541 nan 8.300 nan 0.000 0.482 146 E N 0.931 121.123 120.200 -0.013 0.000 2.393 146 E HA 0.777 5.098 4.350 -0.049 0.000 0.273 146 E C -1.518 175.091 176.600 0.014 0.000 0.918 146 E CA -1.085 55.297 56.400 -0.029 0.000 0.773 146 E CB 3.519 33.181 29.700 -0.064 0.000 1.275 146 E HN 0.711 nan 8.360 nan 0.000 0.451 147 M N 1.369 120.990 119.600 0.035 0.000 2.562 147 M HA 0.305 4.755 4.480 -0.049 0.000 0.281 147 M C -2.259 174.065 176.300 0.039 0.000 1.195 147 M CA -0.646 54.691 55.300 0.060 0.000 0.888 147 M CB 2.518 35.165 32.600 0.078 0.000 1.731 147 M HN 0.603 nan 8.290 nan 0.000 0.493 148 D N 1.725 122.147 120.400 0.037 0.000 2.181 148 D HA 0.680 5.290 4.640 -0.049 0.000 0.248 148 D C -1.362 174.965 176.300 0.046 0.000 1.020 148 D CA 0.155 54.187 54.000 0.052 0.000 0.891 148 D CB 2.142 42.979 40.800 0.062 0.000 1.187 148 D HN 0.513 nan 8.370 nan 0.000 0.443 149 S N -0.556 115.182 115.700 0.063 0.000 2.563 149 S HA 0.171 4.611 4.470 -0.049 0.000 0.279 149 S C 0.717 175.355 174.600 0.063 0.000 1.155 149 S CA -0.483 57.753 58.200 0.061 0.000 0.928 149 S CB 0.962 64.195 63.200 0.055 0.000 1.107 149 S HN 0.302 nan 8.310 nan 0.000 0.462 150 S N 4.182 119.915 115.700 0.054 0.000 2.447 150 S HA 0.001 4.442 4.470 -0.049 0.000 0.233 150 S C 1.634 176.250 174.600 0.028 0.000 1.006 150 S CA 0.603 58.826 58.200 0.038 0.000 0.957 150 S CB -0.629 62.586 63.200 0.024 0.000 0.773 150 S HN 0.715 nan 8.310 nan 0.000 0.507 151 L N 0.655 121.897 121.223 0.032 0.000 2.456 151 L HA 0.111 4.422 4.340 -0.049 0.000 0.224 151 L C 2.682 179.569 176.870 0.030 0.000 1.148 151 L CA 0.843 55.696 54.840 0.023 0.000 0.825 151 L CB -0.519 41.553 42.059 0.022 0.000 0.937 151 L HN 0.490 nan 8.230 nan 0.000 0.450 152 A N -1.409 121.439 122.820 0.047 0.000 2.195 152 A HA 0.067 4.357 4.320 -0.049 0.000 0.210 152 A C 1.072 178.671 177.584 0.025 0.000 1.165 152 A CA -0.240 51.829 52.037 0.053 0.000 0.806 152 A CB -0.399 18.663 19.000 0.103 0.000 0.847 152 A HN 0.391 nan 8.150 nan 0.000 0.482 153 c N 1.532 120.145 118.600 0.020 0.000 2.657 153 c HA 0.470 5.010 4.570 -0.049 0.000 0.404 153 c C 1.589 175.670 174.090 -0.015 0.000 1.291 153 c CA -0.280 56.052 56.329 0.005 0.000 2.218 153 c CB 0.360 42.876 42.510 0.009 0.000 2.687 153 c HN 0.672 nan 8.230 nan 0.000 0.634 154 S N 0.000 115.686 115.700 -0.024 0.000 2.498 154 S HA 0.000 4.440 4.470 -0.049 0.000 0.327 154 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 154 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517