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 2rhm_1_D DATA FIRST_RESID 2 DATA SEQUENCE QTPALIIVTG HPATGKTTLS QALATGLRLP LLSKDAFKEV XFDGLGWSDR DATA SEQUENCE EWSRRVGATA IXXLYHTAAT ILQSGQSLIX ESNFRVDLDT ERXQNLHTIA DATA SEQUENCE PFTPIQIRCV ASGDVLVERI LSRIAQGARH PGHCDDRSPA DLELVRSRGD DATA SEQUENCE IPPLPLGGPL LTVDTTFPEQ IDXNAIVQWV RQHLQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 2 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 2 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 3 T N 4.582 119.133 114.554 -0.004 0.000 2.814 3 T HA 0.583 4.933 4.350 -0.001 0.000 0.297 3 T C -1.866 172.847 174.700 0.021 0.000 0.956 3 T CA -0.345 61.755 62.100 -0.001 0.000 1.123 3 T CB 0.672 69.537 68.868 -0.005 0.000 0.902 3 T HN 0.679 nan 8.240 nan 0.000 0.528 4 P HA 0.433 nan 4.420 nan 0.000 0.274 4 P C -1.012 176.337 177.300 0.081 0.000 1.246 4 P CA -0.696 62.430 63.100 0.044 0.000 0.795 4 P CB 0.624 32.346 31.700 0.037 0.000 1.006 5 A N 1.558 124.411 122.820 0.056 0.000 2.310 5 A HA 0.499 4.818 4.320 -0.001 0.000 0.299 5 A C -0.694 176.907 177.584 0.029 0.000 1.147 5 A CA -0.462 51.613 52.037 0.063 0.000 0.818 5 A CB 0.011 19.027 19.000 0.026 0.000 1.096 5 A HN 0.525 nan 8.150 nan 0.000 0.495 6 L N 3.511 124.742 121.223 0.014 0.000 2.316 6 L HA 0.576 4.915 4.340 -0.001 0.000 0.280 6 L C -0.956 175.846 176.870 -0.113 0.000 1.006 6 L CA -0.240 54.505 54.840 -0.158 0.000 0.836 6 L CB 0.676 42.407 42.059 -0.547 0.000 1.221 6 L HN 0.560 nan 8.230 nan 0.000 0.418 7 I N 6.393 126.911 120.570 -0.086 0.000 2.297 7 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 7 I C -0.468 175.610 176.117 -0.066 0.000 1.033 7 I CA -0.170 61.107 61.300 -0.039 0.000 1.253 7 I CB 0.940 38.941 38.000 0.002 0.000 1.396 7 I HN 0.468 nan 8.210 nan 0.000 0.476 8 I N 7.625 128.148 120.570 -0.078 0.000 2.312 8 I HA 0.213 4.382 4.170 -0.001 0.000 0.290 8 I C -0.223 175.898 176.117 0.007 0.000 1.008 8 I CA -0.310 60.922 61.300 -0.113 0.000 1.226 8 I CB 1.251 39.083 38.000 -0.281 0.000 1.371 8 I HN 0.172 nan 8.210 nan 0.000 0.468 9 V N 5.594 125.565 119.914 0.094 0.000 2.328 9 V HA 0.486 4.605 4.120 -0.001 0.000 0.278 9 V C 0.238 176.436 176.094 0.173 0.000 1.021 9 V CA -0.314 62.044 62.300 0.096 0.000 0.838 9 V CB 1.185 33.041 31.823 0.055 0.000 0.999 9 V HN 0.798 nan 8.190 nan 0.000 0.447 10 T N 3.008 117.640 114.554 0.130 0.000 2.910 10 T HA 0.936 5.285 4.350 -0.001 0.000 0.287 10 T C -0.209 174.496 174.700 0.009 0.000 1.050 10 T CA 0.201 62.388 62.100 0.146 0.000 1.011 10 T CB 1.889 70.892 68.868 0.225 0.000 1.195 10 T HN 1.302 nan 8.240 nan 0.000 0.540 11 G N 1.268 110.039 108.800 -0.049 0.000 2.358 11 G HA2 0.305 4.264 3.960 -0.001 0.000 0.303 11 G HA3 0.305 4.264 3.960 -0.001 0.000 0.303 11 G C -1.529 173.300 174.900 -0.118 0.000 1.537 11 G CA -0.897 44.142 45.100 -0.102 0.000 0.928 11 G HN 0.837 nan 8.290 nan 0.000 0.656 12 H N 0.304 119.355 119.070 -0.031 0.000 2.745 12 H HA 0.275 4.830 4.556 -0.001 0.000 0.373 12 H C -1.833 173.459 175.328 -0.060 0.000 1.226 12 H CA -0.685 55.337 56.048 -0.044 0.000 1.435 12 H CB 0.594 30.333 29.762 -0.038 0.000 1.461 12 H HN 0.183 nan 8.280 nan 0.000 0.616 13 P HA -0.010 nan 4.420 nan 0.000 0.264 13 P C 0.193 177.486 177.300 -0.012 0.000 1.183 13 P CA 1.465 64.559 63.100 -0.009 0.000 0.763 13 P CB 0.361 32.038 31.700 -0.039 0.000 0.807 14 A N 2.234 125.033 122.820 -0.034 0.000 3.021 14 A HA -0.217 4.103 4.320 -0.001 0.000 0.257 14 A C 1.468 179.034 177.584 -0.030 0.000 1.277 14 A CA 1.739 53.754 52.037 -0.036 0.000 1.012 14 A CB -2.929 16.046 19.000 -0.042 0.000 1.147 14 A HN 0.589 nan 8.150 nan 0.000 0.861 15 T N -3.169 111.374 114.554 -0.019 0.000 3.160 15 T HA 0.422 4.771 4.350 -0.001 0.000 0.257 15 T C 2.324 177.006 174.700 -0.031 0.000 1.147 15 T CA 1.618 63.705 62.100 -0.021 0.000 1.064 15 T CB 0.113 68.976 68.868 -0.009 0.000 0.949 15 T HN 2.470 nan 8.240 nan 0.000 0.526 16 G N 2.323 111.105 108.800 -0.030 0.000 2.179 16 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.220 16 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.220 16 G C 0.797 175.683 174.900 -0.024 0.000 0.990 16 G CA 0.330 45.413 45.100 -0.027 0.000 0.646 16 G HN 0.713 nan 8.290 nan 0.000 0.517 17 K N -0.214 120.170 120.400 -0.028 0.000 2.152 17 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 17 K C 2.104 178.689 176.600 -0.024 0.000 1.048 17 K CA 1.929 58.200 56.287 -0.025 0.000 0.933 17 K CB -0.629 31.852 32.500 -0.033 0.000 0.721 17 K HN 0.262 nan 8.250 nan 0.000 0.447 18 T N 1.360 115.896 114.554 -0.030 0.000 2.643 18 T HA -0.128 4.221 4.350 -0.001 0.000 0.264 18 T C 1.971 176.665 174.700 -0.010 0.000 1.045 18 T CA 2.133 64.218 62.100 -0.024 0.000 1.155 18 T CB -0.594 68.259 68.868 -0.025 0.000 0.863 18 T HN 0.392 nan 8.240 nan 0.000 0.420 19 T N 2.444 116.993 114.554 -0.008 0.000 2.746 19 T HA 0.006 4.355 4.350 -0.001 0.000 0.267 19 T C 1.978 176.680 174.700 0.003 0.000 1.039 19 T CA 0.921 63.021 62.100 -0.001 0.000 1.142 19 T CB -0.545 68.322 68.868 -0.002 0.000 0.866 19 T HN 0.187 nan 8.240 nan 0.000 0.444 20 L N 1.453 122.677 121.223 0.000 0.000 2.012 20 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 20 L C 2.734 179.611 176.870 0.013 0.000 1.073 20 L CA 1.913 56.756 54.840 0.006 0.000 0.748 20 L CB -0.513 41.546 42.059 0.000 0.000 0.891 20 L HN 0.393 nan 8.230 nan 0.000 0.431 21 S N -1.107 114.597 115.700 0.008 0.000 2.368 21 S HA -0.277 4.192 4.470 -0.001 0.000 0.225 21 S C 1.838 176.446 174.600 0.013 0.000 1.030 21 S CA 1.365 59.572 58.200 0.011 0.000 0.999 21 S CB -0.611 62.589 63.200 0.001 0.000 0.844 21 S HN 0.616 nan 8.310 nan 0.000 0.459 22 Q N 1.163 120.970 119.800 0.011 0.000 2.124 22 Q HA 0.063 4.402 4.340 -0.001 0.000 0.202 22 Q C 2.601 178.612 176.000 0.018 0.000 0.977 22 Q CA 1.408 57.220 55.803 0.015 0.000 0.850 22 Q CB -0.525 28.221 28.738 0.014 0.000 0.901 22 Q HN 0.794 nan 8.270 nan 0.000 0.429 23 A N 0.637 123.468 122.820 0.019 0.000 1.969 23 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 23 A C 2.021 179.622 177.584 0.029 0.000 1.169 23 A CA 0.853 52.904 52.037 0.023 0.000 0.635 23 A CB -0.481 18.533 19.000 0.023 0.000 0.810 23 A HN 0.265 nan 8.150 nan 0.000 0.445 24 L N -0.830 120.413 121.223 0.033 0.000 2.056 24 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 24 L C 3.106 179.995 176.870 0.031 0.000 1.078 24 L CA 1.016 55.880 54.840 0.040 0.000 0.749 24 L CB -0.514 41.574 42.059 0.048 0.000 0.901 24 L HN 0.432 nan 8.230 nan 0.000 0.433 25 A N -0.580 122.255 122.820 0.024 0.000 1.902 25 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 25 A C 2.364 179.960 177.584 0.020 0.000 1.181 25 A CA 2.417 54.466 52.037 0.020 0.000 0.623 25 A CB -0.899 18.112 19.000 0.018 0.000 0.818 25 A HN 0.367 nan 8.150 nan 0.000 0.443 26 T N -0.537 114.030 114.554 0.021 0.000 2.777 26 T HA 0.001 4.350 4.350 -0.001 0.000 0.266 26 T C 1.938 176.651 174.700 0.021 0.000 1.040 26 T CA 1.438 63.550 62.100 0.020 0.000 1.141 26 T CB -0.507 68.373 68.868 0.020 0.000 0.868 26 T HN 0.577 nan 8.240 nan 0.000 0.444 27 G N 0.862 109.677 108.800 0.025 0.000 2.403 27 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.216 27 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.216 27 G C 1.340 176.255 174.900 0.025 0.000 1.154 27 G CA 0.291 45.407 45.100 0.027 0.000 0.784 27 G HN 0.453 nan 8.290 nan 0.000 0.538 28 L N -0.995 120.243 121.223 0.025 0.000 2.529 28 L HA 0.287 4.627 4.340 -0.001 0.000 0.223 28 L C 0.809 177.687 176.870 0.014 0.000 1.113 28 L CA -0.250 54.602 54.840 0.020 0.000 0.861 28 L CB 0.095 42.167 42.059 0.022 0.000 1.012 28 L HN 0.108 nan 8.230 nan 0.000 0.461 29 R N 1.080 121.589 120.500 0.015 0.000 3.152 29 R HA -0.137 4.202 4.340 -0.001 0.000 0.252 29 R C -1.000 175.306 176.300 0.011 0.000 0.930 29 R CA 0.352 56.459 56.100 0.012 0.000 0.642 29 R CB -1.861 28.445 30.300 0.010 0.000 1.205 29 R HN 0.293 nan 8.270 nan 0.000 0.452 30 L N 0.486 121.716 121.223 0.011 0.000 2.354 30 L HA 0.622 4.961 4.340 -0.001 0.000 0.264 30 L C -2.016 174.860 176.870 0.010 0.000 1.008 30 L CA -2.530 52.315 54.840 0.008 0.000 0.819 30 L CB 2.049 44.111 42.059 0.005 0.000 1.339 30 L HN -0.071 nan 8.230 nan 0.000 0.420 31 P HA 0.195 nan 4.420 nan 0.000 0.271 31 P C -1.158 176.148 177.300 0.011 0.000 1.218 31 P CA -0.294 62.815 63.100 0.015 0.000 0.780 31 P CB 0.828 32.538 31.700 0.016 0.000 0.901 32 L N 3.429 124.666 121.223 0.023 0.000 2.376 32 L HA 0.450 4.790 4.340 -0.001 0.000 0.275 32 L C -1.455 175.428 176.870 0.022 0.000 0.987 32 L CA -0.373 54.474 54.840 0.010 0.000 0.828 32 L CB 1.023 43.090 42.059 0.014 0.000 1.249 32 L HN 0.175 nan 8.230 nan 0.000 0.409 33 L N 4.450 125.644 121.223 -0.049 0.000 2.294 33 L HA 0.588 4.927 4.340 -0.001 0.000 0.283 33 L C -0.049 176.636 176.870 -0.307 0.000 1.015 33 L CA -0.421 54.319 54.840 -0.167 0.000 0.831 33 L CB 1.599 43.513 42.059 -0.243 0.000 1.217 33 L HN 0.703 nan 8.230 nan 0.000 0.420 34 S N 2.453 117.963 115.700 -0.317 0.000 2.454 34 S HA 0.262 4.732 4.470 -0.001 0.000 0.306 34 S C 0.805 175.166 174.600 -0.398 0.000 1.100 34 S CA -0.689 57.347 58.200 -0.272 0.000 1.087 34 S CB 1.870 65.016 63.200 -0.091 0.000 1.019 34 S HN 0.760 nan 8.310 nan 0.000 0.480 35 K N 2.998 123.168 120.400 -0.384 0.000 2.009 35 K HA -0.144 4.175 4.320 -0.001 0.000 0.210 35 K C 0.728 177.249 176.600 -0.131 0.000 1.049 35 K CA 2.111 58.203 56.287 -0.324 0.000 0.929 35 K CB -0.279 32.031 32.500 -0.317 0.000 0.714 35 K HN 0.667 nan 8.250 nan 0.000 0.440 36 D N 0.174 120.524 120.400 -0.083 0.000 2.178 36 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 36 D C 1.712 178.071 176.300 0.099 0.000 0.980 36 D CA 1.170 55.198 54.000 0.047 0.000 0.842 36 D CB -0.124 40.677 40.800 0.001 0.000 0.948 36 D HN 0.389 nan 8.370 nan 0.000 0.472 37 A N 0.238 123.111 122.820 0.088 0.000 1.898 37 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 37 A C 1.920 179.627 177.584 0.205 0.000 1.181 37 A CA 0.835 52.961 52.037 0.149 0.000 0.620 37 A CB -0.770 18.331 19.000 0.169 0.000 0.819 37 A HN 0.095 nan 8.150 nan 0.000 0.442 38 F N 0.462 120.360 119.950 -0.087 0.000 2.186 38 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 38 F C 2.231 177.902 175.800 -0.214 0.000 1.090 38 F CA 1.311 59.239 58.000 -0.120 0.000 1.307 38 F CB -0.523 38.409 39.000 -0.112 0.000 1.019 38 F HN 0.182 nan 8.300 nan 0.000 0.489 39 K N 0.133 120.488 120.400 -0.075 0.000 2.063 39 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 39 K C 1.901 178.095 176.600 -0.677 0.000 1.048 39 K CA 1.738 57.743 56.287 -0.470 0.000 0.928 39 K CB -0.300 31.950 32.500 -0.417 0.000 0.713 39 K HN 0.335 nan 8.250 nan 0.000 0.442 40 E N 0.605 120.628 120.200 -0.294 0.000 2.106 40 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 40 E C 0.841 177.379 176.600 -0.105 0.000 0.984 40 E CA 0.382 56.660 56.400 -0.204 0.000 0.806 40 E CB 0.075 29.793 29.700 0.030 0.000 0.750 40 E HN -0.012 nan 8.360 nan 0.000 0.458 44 D N 0.606 121.203 120.400 0.329 0.000 2.183 44 D HA 0.025 4.664 4.640 -0.001 0.000 0.203 44 D C 2.332 178.749 176.300 0.195 0.000 0.969 44 D CA 1.683 55.855 54.000 0.288 0.000 0.842 44 D CB -0.364 40.572 40.800 0.227 0.000 0.957 44 D HN 0.429 nan 8.370 nan 0.000 0.484 45 G N -0.219 108.672 108.800 0.150 0.000 2.492 45 G HA2 0.006 3.965 3.960 -0.001 0.000 0.214 45 G HA3 0.006 3.965 3.960 -0.001 0.000 0.214 45 G C 1.530 176.505 174.900 0.124 0.000 1.147 45 G CA -0.017 45.147 45.100 0.107 0.000 0.809 45 G HN 0.230 nan 8.290 nan 0.000 0.533 46 L N -0.349 120.990 121.223 0.194 0.000 2.609 46 L HA 0.400 4.739 4.340 -0.001 0.000 0.230 46 L C 1.297 178.272 176.870 0.174 0.000 1.087 46 L CA 0.343 55.307 54.840 0.207 0.000 0.874 46 L CB 0.136 42.410 42.059 0.357 0.000 1.114 46 L HN 0.388 nan 8.230 nan 0.000 0.488 47 G N 0.093 109.050 108.800 0.261 0.000 2.710 47 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.668 47 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.668 47 G C -1.337 173.799 174.900 0.392 0.000 1.320 47 G CA -0.247 44.947 45.100 0.155 0.000 0.860 47 G HN 0.208 nan 8.290 nan 0.000 0.538 48 W N -1.171 120.173 121.300 0.072 0.000 3.038 48 W HA 0.800 5.459 4.660 -0.001 0.000 0.347 48 W C 0.546 177.010 176.519 -0.091 0.000 1.219 48 W CA -0.218 57.182 57.345 0.091 0.000 1.142 48 W CB 0.745 30.141 29.460 -0.107 0.000 1.484 48 W HN 1.713 nan 8.180 nan 0.000 0.586 49 S N -0.259 115.647 115.700 0.344 0.000 5.830 49 S HA 0.203 4.672 4.470 -0.001 0.000 0.119 49 S C -0.460 174.324 174.600 0.308 0.000 1.116 49 S CA 0.675 58.953 58.200 0.129 0.000 1.371 49 S CB 0.406 63.551 63.200 -0.091 0.000 2.079 49 S HN 0.616 nan 8.310 nan 0.000 0.649 50 D N 0.367 120.942 120.400 0.291 0.000 2.687 50 D HA 0.707 5.347 4.640 -0.001 0.000 0.264 50 D C 1.232 177.680 176.300 0.247 0.000 1.091 50 D CA -0.128 54.012 54.000 0.233 0.000 1.123 50 D CB 0.529 41.423 40.800 0.158 0.000 1.407 50 D HN 0.461 nan 8.370 nan 0.000 0.591 51 R N -0.152 120.450 120.500 0.171 0.000 2.092 51 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 51 R C 1.769 178.164 176.300 0.159 0.000 1.119 51 R CA 1.976 58.163 56.100 0.145 0.000 0.970 51 R CB -1.642 28.717 30.300 0.098 0.000 0.864 51 R HN 0.693 nan 8.270 nan 0.000 0.440 52 E N -0.184 120.118 120.200 0.169 0.000 2.085 52 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 52 E C 1.933 178.671 176.600 0.230 0.000 0.994 52 E CA 1.442 57.943 56.400 0.167 0.000 0.801 52 E CB -0.390 29.406 29.700 0.159 0.000 0.743 52 E HN 0.796 nan 8.360 nan 0.000 0.453 53 W N 1.055 122.423 121.300 0.114 0.000 2.355 53 W HA -0.184 4.476 4.660 -0.001 0.000 0.309 53 W C 2.377 179.024 176.519 0.214 0.000 1.206 53 W CA 1.742 59.178 57.345 0.152 0.000 1.284 53 W CB -0.416 29.147 29.460 0.173 0.000 1.145 53 W HN 0.123 nan 8.180 nan 0.000 0.502 54 S N 0.799 116.637 115.700 0.231 0.000 2.370 54 S HA -0.229 4.240 4.470 -0.001 0.000 0.226 54 S C 1.943 176.567 174.600 0.041 0.000 1.033 54 S CA 1.634 59.956 58.200 0.202 0.000 1.011 54 S CB -0.362 62.983 63.200 0.241 0.000 0.852 54 S HN 0.316 nan 8.310 nan 0.000 0.457 55 R N 0.231 120.754 120.500 0.039 0.000 2.081 55 R HA -0.003 4.336 4.340 -0.001 0.000 0.235 55 R C 2.793 179.049 176.300 -0.074 0.000 1.131 55 R CA 1.397 57.498 56.100 0.001 0.000 0.960 55 R CB -0.341 29.977 30.300 0.030 0.000 0.856 55 R HN 0.389 nan 8.270 nan 0.000 0.436 56 R N 0.512 120.938 120.500 -0.123 0.000 2.073 56 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 56 R C 2.186 178.279 176.300 -0.344 0.000 1.134 56 R CA 1.342 57.322 56.100 -0.200 0.000 0.952 56 R CB -0.163 30.018 30.300 -0.198 0.000 0.850 56 R HN 0.060 nan 8.270 nan 0.000 0.433 57 V N 0.063 119.642 119.914 -0.557 0.000 2.343 57 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 57 V C 2.369 178.254 176.094 -0.348 0.000 1.051 57 V CA 2.060 64.008 62.300 -0.586 0.000 1.036 57 V CB -0.848 30.460 31.823 -0.858 0.000 0.654 57 V HN 0.625 nan 8.190 nan 0.000 0.451 58 G N -0.371 108.290 108.800 -0.231 0.000 2.418 58 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 58 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 58 G C 1.775 176.614 174.900 -0.100 0.000 1.158 58 G CA 1.051 46.072 45.100 -0.131 0.000 0.771 58 G HN 0.610 nan 8.290 nan 0.000 0.545 59 A N 0.179 122.945 122.820 -0.090 0.000 1.933 59 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 59 A C 2.532 180.091 177.584 -0.041 0.000 1.175 59 A CA 2.451 54.459 52.037 -0.048 0.000 0.628 59 A CB -0.834 18.141 19.000 -0.042 0.000 0.814 59 A HN 0.309 nan 8.150 nan 0.000 0.444 60 T N 0.159 114.661 114.554 -0.087 0.000 2.812 60 T HA 0.066 4.415 4.350 -0.001 0.000 0.264 60 T C 2.240 176.927 174.700 -0.022 0.000 1.042 60 T CA 1.327 63.387 62.100 -0.067 0.000 1.140 60 T CB -0.411 68.382 68.868 -0.125 0.000 0.870 60 T HN 0.580 nan 8.240 nan 0.000 0.445 61 A N 1.077 123.868 122.820 -0.048 0.000 1.940 61 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 61 A C 1.328 178.920 177.584 0.014 0.000 1.176 61 A CA 0.819 52.875 52.037 0.031 0.000 0.631 61 A CB -0.777 18.204 19.000 -0.032 0.000 0.814 61 A HN 0.494 nan 8.150 nan 0.000 0.446 66 Y N -0.280 120.057 120.300 0.062 0.000 2.314 66 Y HA -0.163 4.386 4.550 -0.002 0.000 0.293 66 Y C 2.739 178.690 175.900 0.084 0.000 1.129 66 Y CA 2.149 60.285 58.100 0.059 0.000 1.201 66 Y CB -0.351 38.148 38.460 0.066 0.000 0.999 66 Y HN 0.431 nan 8.280 nan 0.000 0.541 67 H N -0.568 118.615 119.070 0.189 0.000 2.321 67 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 67 H C 2.032 177.422 175.328 0.103 0.000 1.087 67 H CA 2.429 58.556 56.048 0.132 0.000 1.319 67 H CB -0.213 29.618 29.762 0.116 0.000 1.379 67 H HN 0.122 nan 8.280 nan 0.000 0.501 68 T N 0.324 114.950 114.554 0.120 0.000 2.857 68 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 68 T C 2.242 176.938 174.700 -0.007 0.000 1.048 68 T CA 1.023 63.161 62.100 0.063 0.000 1.139 68 T CB -0.650 68.356 68.868 0.230 0.000 0.874 68 T HN 0.542 nan 8.240 nan 0.000 0.455 69 A N 1.751 124.565 122.820 -0.010 0.000 1.908 69 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 69 A C 2.659 180.224 177.584 -0.032 0.000 1.181 69 A CA 2.007 54.015 52.037 -0.048 0.000 0.627 69 A CB -1.220 17.717 19.000 -0.105 0.000 0.818 69 A HN 0.510 nan 8.150 nan 0.000 0.445 70 A N -1.544 121.264 122.820 -0.019 0.000 1.883 70 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 70 A C 2.422 179.977 177.584 -0.049 0.000 1.186 70 A CA 2.623 54.650 52.037 -0.017 0.000 0.624 70 A CB -1.379 17.607 19.000 -0.024 0.000 0.822 70 A HN 0.489 nan 8.150 nan 0.000 0.444 71 T N -0.826 113.669 114.554 -0.099 0.000 2.867 71 T HA -0.029 4.320 4.350 -0.001 0.000 0.268 71 T C 1.747 176.424 174.700 -0.038 0.000 1.057 71 T CA 1.377 63.430 62.100 -0.077 0.000 1.136 71 T CB -0.476 68.329 68.868 -0.104 0.000 0.874 71 T HN 0.382 nan 8.240 nan 0.000 0.466 72 I N 0.509 121.060 120.570 -0.031 0.000 2.202 72 I HA -0.097 4.072 4.170 -0.001 0.000 0.242 72 I C 2.290 178.400 176.117 -0.012 0.000 1.091 72 I CA 1.146 62.436 61.300 -0.017 0.000 1.368 72 I CB -0.287 37.705 38.000 -0.013 0.000 1.058 72 I HN 0.234 nan 8.210 nan 0.000 0.410 73 L N -0.030 121.187 121.223 -0.010 0.000 2.131 73 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 73 L C 2.534 179.407 176.870 0.005 0.000 1.092 73 L CA 1.319 56.164 54.840 0.008 0.000 0.759 73 L CB -0.556 41.526 42.059 0.038 0.000 0.903 73 L HN 0.299 nan 8.230 nan 0.000 0.435 74 Q N -0.544 119.253 119.800 -0.004 0.000 2.291 74 Q HA -0.154 4.186 4.340 -0.001 0.000 0.205 74 Q C 2.265 178.259 176.000 -0.010 0.000 0.970 74 Q CA 1.557 57.354 55.803 -0.010 0.000 0.876 74 Q CB -0.057 28.672 28.738 -0.015 0.000 0.935 74 Q HN 0.564 nan 8.270 nan 0.000 0.455 75 S N -1.280 114.414 115.700 -0.009 0.000 2.603 75 S HA 0.125 4.595 4.470 -0.001 0.000 0.220 75 S C 1.408 176.005 174.600 -0.004 0.000 0.967 75 S CA 0.475 58.671 58.200 -0.007 0.000 0.920 75 S CB 0.332 63.528 63.200 -0.006 0.000 0.773 75 S HN 0.501 nan 8.310 nan 0.000 0.529 76 G N 0.249 109.047 108.800 -0.003 0.000 2.157 76 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 76 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 76 G C -0.165 174.736 174.900 0.002 0.000 0.979 76 G CA 0.247 45.346 45.100 -0.001 0.000 0.650 76 G HN 0.824 nan 8.290 nan 0.000 0.529 77 Q N 1.184 120.984 119.800 0.001 0.000 2.235 77 Q HA 0.718 5.058 4.340 -0.001 0.000 0.250 77 Q C 0.437 176.437 176.000 -0.000 0.000 0.909 77 Q CA -0.098 55.705 55.803 0.000 0.000 0.910 77 Q CB 1.093 29.830 28.738 -0.001 0.000 1.223 77 Q HN 0.232 nan 8.270 nan 0.000 0.432 78 S N 2.733 118.433 115.700 -0.001 0.000 2.617 78 S HA 0.721 5.190 4.470 -0.001 0.000 0.269 78 S C -0.672 173.918 174.600 -0.016 0.000 1.292 78 S CA -0.465 57.733 58.200 -0.005 0.000 1.010 78 S CB 0.366 63.566 63.200 -0.001 0.000 0.944 78 S HN 0.608 nan 8.310 nan 0.000 0.536 79 L N -0.762 120.441 121.223 -0.033 0.000 2.720 79 L HA 0.757 5.096 4.340 -0.001 0.000 0.261 79 L C -1.269 175.568 176.870 -0.055 0.000 1.046 79 L CA -0.785 54.031 54.840 -0.040 0.000 0.886 79 L CB 0.771 42.801 42.059 -0.048 0.000 1.493 79 L HN 0.559 nan 8.230 nan 0.000 0.407 83 S N 2.678 118.046 115.700 -0.555 0.000 2.636 83 S HA 0.340 4.809 4.470 -0.001 0.000 0.266 83 S C -1.611 172.614 174.600 -0.625 0.000 1.147 83 S CA -0.546 57.155 58.200 -0.831 0.000 0.815 83 S CB 0.688 63.029 63.200 -1.432 0.000 1.119 83 S HN 0.546 nan 8.310 nan 0.000 0.470 84 N N 2.211 120.655 118.700 -0.427 0.000 3.188 84 N HA 0.223 4.962 4.740 -0.001 0.000 0.279 84 N C -0.829 174.576 175.510 -0.175 0.000 1.213 84 N CA -0.178 52.746 53.050 -0.209 0.000 1.138 84 N CB -1.016 37.415 38.487 -0.093 0.000 1.417 84 N HN 0.362 nan 8.380 nan 0.000 0.526 85 F N 0.944 120.861 119.950 -0.055 0.000 2.553 85 F HA 0.180 4.706 4.527 -0.001 0.000 0.356 85 F C 1.458 177.246 175.800 -0.019 0.000 1.142 85 F CA -0.179 57.806 58.000 -0.025 0.000 1.322 85 F CB 0.714 39.702 39.000 -0.019 0.000 1.126 85 F HN 0.027 nan 8.300 nan 0.000 0.599 86 R N 1.675 122.296 120.500 0.202 0.000 2.387 86 R HA 0.364 4.703 4.340 -0.001 0.000 0.314 86 R C 0.496 176.859 176.300 0.104 0.000 0.958 86 R CA -0.664 55.505 56.100 0.115 0.000 0.846 86 R CB 1.648 31.998 30.300 0.084 0.000 1.147 86 R HN 0.531 nan 8.270 nan 0.000 0.447 87 V N 2.140 122.095 119.914 0.068 0.000 2.392 87 V HA -0.272 3.847 4.120 -0.001 0.000 0.249 87 V C 1.764 177.882 176.094 0.040 0.000 1.059 87 V CA 2.365 64.692 62.300 0.046 0.000 1.051 87 V CB -0.484 31.356 31.823 0.028 0.000 0.658 87 V HN 0.849 nan 8.190 nan 0.000 0.455 88 D N -0.785 119.638 120.400 0.040 0.000 2.348 88 D HA -0.111 4.528 4.640 -0.001 0.000 0.216 88 D C 1.649 177.966 176.300 0.027 0.000 0.970 88 D CA 1.129 55.146 54.000 0.029 0.000 0.889 88 D CB -0.020 40.796 40.800 0.027 0.000 0.912 88 D HN 0.466 nan 8.370 nan 0.000 0.524 89 L N -0.689 120.558 121.223 0.041 0.000 2.694 89 L HA 0.167 4.506 4.340 -0.001 0.000 0.228 89 L C 1.432 178.324 176.870 0.036 0.000 1.048 89 L CA 0.139 54.999 54.840 0.033 0.000 0.887 89 L CB 0.416 42.501 42.059 0.044 0.000 1.265 89 L HN -0.198 nan 8.230 nan 0.000 0.492 90 D N -0.144 120.310 120.400 0.090 0.000 2.289 90 D HA -0.064 4.575 4.640 -0.001 0.000 0.207 90 D C 1.835 178.172 176.300 0.061 0.000 0.966 90 D CA 1.052 55.132 54.000 0.133 0.000 0.868 90 D CB 0.328 41.307 40.800 0.298 0.000 0.943 90 D HN 0.199 nan 8.370 nan 0.000 0.514 91 T N 0.958 115.533 114.554 0.036 0.000 2.684 91 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 91 T C 1.845 176.546 174.700 0.003 0.000 1.036 91 T CA 1.226 63.336 62.100 0.017 0.000 1.148 91 T CB -0.101 68.773 68.868 0.010 0.000 0.863 91 T HN 0.261 nan 8.240 nan 0.000 0.436 92 E N 0.910 121.101 120.200 -0.015 0.000 2.106 92 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 92 E C 1.147 177.703 176.600 -0.072 0.000 0.984 92 E CA 0.483 56.863 56.400 -0.033 0.000 0.806 92 E CB 0.163 29.843 29.700 -0.034 0.000 0.750 92 E HN 0.406 nan 8.360 nan 0.000 0.458 96 N N 1.565 120.292 118.700 0.045 0.000 2.120 96 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 96 N C 1.693 177.261 175.510 0.097 0.000 1.024 96 N CA 1.138 54.210 53.050 0.037 0.000 0.852 96 N CB -0.062 38.411 38.487 -0.022 0.000 1.003 96 N HN 0.128 nan 8.380 nan 0.000 0.424 97 L N 1.106 122.427 121.223 0.162 0.000 2.042 97 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 97 L C 2.261 179.317 176.870 0.310 0.000 1.076 97 L CA 1.829 56.827 54.840 0.264 0.000 0.749 97 L CB -0.913 41.380 42.059 0.390 0.000 0.893 97 L HN 0.327 nan 8.230 nan 0.000 0.432 98 H N -1.014 118.207 119.070 0.252 0.000 2.421 98 H HA -0.130 4.425 4.556 -0.001 0.000 0.298 98 H C 1.790 177.086 175.328 -0.053 0.000 1.087 98 H CA 1.853 57.874 56.048 -0.044 0.000 1.330 98 H CB 0.101 29.624 29.762 -0.399 0.000 1.388 98 H HN 0.393 nan 8.280 nan 0.000 0.526 99 T N 1.640 116.271 114.554 0.128 0.000 2.788 99 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 99 T C 2.079 176.789 174.700 0.017 0.000 1.044 99 T CA 1.665 63.807 62.100 0.069 0.000 1.139 99 T CB -0.187 68.714 68.868 0.056 0.000 0.867 99 T HN 0.637 nan 8.240 nan 0.000 0.454 100 I N -1.942 118.644 120.570 0.027 0.000 3.941 100 I HA 0.569 4.739 4.170 -0.001 0.000 0.321 100 I C 0.741 176.857 176.117 -0.002 0.000 1.284 100 I CA -0.289 61.019 61.300 0.014 0.000 1.226 100 I CB 0.355 38.373 38.000 0.030 0.000 1.045 100 I HN 0.026 nan 8.210 nan 0.000 0.420 101 A N 2.521 125.338 122.820 -0.005 0.000 3.005 101 A HA 0.595 4.915 4.320 -0.001 0.000 0.308 101 A C -2.882 174.657 177.584 -0.075 0.000 1.173 101 A CA -1.036 50.998 52.037 -0.004 0.000 0.796 101 A CB -0.127 18.912 19.000 0.064 0.000 1.325 101 A HN -0.013 nan 8.150 nan 0.000 0.467 102 P HA 0.375 nan 4.420 nan 0.000 0.264 102 P C -0.603 176.510 177.300 -0.312 0.000 1.183 102 P CA 0.638 63.304 63.100 -0.724 0.000 0.763 102 P CB 0.002 31.412 31.700 -0.484 0.000 0.807 103 F N -1.423 118.343 119.950 -0.308 0.000 2.662 103 F HA 0.659 5.185 4.527 -0.001 0.000 0.312 103 F C -0.979 174.873 175.800 0.087 0.000 1.113 103 F CA -1.072 56.900 58.000 -0.047 0.000 0.951 103 F CB 0.655 39.647 39.000 -0.013 0.000 1.344 103 F HN -0.029 nan 8.300 nan 0.000 0.462 104 T N 3.308 118.052 114.554 0.318 0.000 2.756 104 T HA 0.471 4.820 4.350 -0.001 0.000 0.290 104 T C -2.853 172.026 174.700 0.299 0.000 0.985 104 T CA -1.266 60.968 62.100 0.224 0.000 0.955 104 T CB 1.235 70.166 68.868 0.105 0.000 0.930 104 T HN 0.411 nan 8.240 nan 0.000 0.451 105 P HA 0.494 nan 4.420 nan 0.000 0.285 105 P C -0.885 176.462 177.300 0.078 0.000 1.259 105 P CA -0.513 62.714 63.100 0.212 0.000 0.794 105 P CB 1.001 32.845 31.700 0.240 0.000 0.940 106 I N 2.217 122.809 120.570 0.037 0.000 2.499 106 I HA 0.348 4.518 4.170 -0.001 0.000 0.288 106 I C 0.067 176.226 176.117 0.070 0.000 1.048 106 I CA -0.628 60.686 61.300 0.024 0.000 1.062 106 I CB 2.432 40.418 38.000 -0.023 0.000 1.238 106 I HN 0.286 nan 8.210 nan 0.000 0.426 107 Q N 6.443 126.318 119.800 0.125 0.000 2.353 107 Q HA 0.696 5.035 4.340 -0.001 0.000 0.268 107 Q C -1.618 174.449 176.000 0.111 0.000 1.045 107 Q CA -0.656 55.194 55.803 0.080 0.000 0.811 107 Q CB 2.512 31.262 28.738 0.020 0.000 1.305 107 Q HN 0.607 nan 8.270 nan 0.000 0.447 108 I N 3.340 123.944 120.570 0.056 0.000 2.436 108 I HA 0.456 4.626 4.170 -0.001 0.000 0.289 108 I C -0.612 175.491 176.117 -0.023 0.000 1.010 108 I CA -0.655 60.639 61.300 -0.009 0.000 1.098 108 I CB 1.938 39.945 38.000 0.012 0.000 1.266 108 I HN 0.484 nan 8.210 nan 0.000 0.434 109 R N 5.949 126.413 120.500 -0.059 0.000 2.343 109 R HA 0.607 4.946 4.340 -0.001 0.000 0.320 109 R C -1.406 174.857 176.300 -0.062 0.000 0.956 109 R CA -0.334 55.735 56.100 -0.051 0.000 0.836 109 R CB 1.199 31.465 30.300 -0.057 0.000 1.151 109 R HN 0.681 nan 8.270 nan 0.000 0.450 110 C N 5.051 124.321 119.300 -0.050 0.000 2.350 110 C HA 0.647 5.107 4.460 -0.001 0.000 0.348 110 C C 0.124 175.087 174.990 -0.044 0.000 1.260 110 C CA -0.554 58.436 59.018 -0.047 0.000 1.966 110 C CB 0.606 28.324 27.740 -0.036 0.000 2.380 110 C HN 0.667 nan 8.230 nan 0.000 0.535 111 V N 0.279 120.169 119.914 -0.039 0.000 3.130 111 V HA 1.077 5.196 4.120 -0.001 0.000 0.310 111 V C -0.466 175.607 176.094 -0.035 0.000 1.158 111 V CA -0.482 61.803 62.300 -0.026 0.000 1.029 111 V CB 1.583 33.391 31.823 -0.024 0.000 1.057 111 V HN 1.412 nan 8.190 nan 0.000 0.436 112 A N 1.258 124.058 122.820 -0.033 0.000 2.608 112 A HA 0.870 5.189 4.320 -0.001 0.000 0.292 112 A C -0.253 177.292 177.584 -0.067 0.000 1.066 112 A CA -0.098 51.898 52.037 -0.070 0.000 0.676 112 A CB 1.101 20.050 19.000 -0.085 0.000 1.277 112 A HN 2.419 nan 8.150 nan 0.000 0.413 113 S N 0.270 115.907 115.700 -0.105 0.000 2.568 113 S HA 0.390 4.859 4.470 -0.001 0.000 0.282 113 S C 1.366 175.923 174.600 -0.071 0.000 1.338 113 S CA 0.350 58.499 58.200 -0.085 0.000 1.045 113 S CB 0.912 64.045 63.200 -0.112 0.000 0.873 113 S HN 2.117 nan 8.310 nan 0.000 0.516 114 G N 1.542 110.311 108.800 -0.051 0.000 2.440 114 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 114 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 114 G C 0.965 175.832 174.900 -0.054 0.000 1.154 114 G CA 0.962 46.032 45.100 -0.049 0.000 0.767 114 G HN 0.778 nan 8.290 nan 0.000 0.552 115 D N 0.059 120.427 120.400 -0.054 0.000 2.123 115 D HA -0.092 4.547 4.640 -0.001 0.000 0.196 115 D C 2.765 179.027 176.300 -0.062 0.000 0.992 115 D CA 0.756 54.726 54.000 -0.051 0.000 0.833 115 D CB -0.490 40.284 40.800 -0.044 0.000 0.954 115 D HN 0.194 nan 8.370 nan 0.000 0.455 116 V N 0.903 120.765 119.914 -0.086 0.000 2.343 116 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 116 V C 2.601 178.650 176.094 -0.075 0.000 1.051 116 V CA 1.080 63.321 62.300 -0.098 0.000 1.036 116 V CB -0.414 31.317 31.823 -0.155 0.000 0.654 116 V HN 0.210 nan 8.190 nan 0.000 0.451 117 L N -0.649 120.533 121.223 -0.068 0.000 2.046 117 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 117 L C 2.484 179.323 176.870 -0.052 0.000 1.077 117 L CA 1.136 55.943 54.840 -0.056 0.000 0.747 117 L CB -0.735 41.294 42.059 -0.050 0.000 0.896 117 L HN 0.192 nan 8.230 nan 0.000 0.432 118 V N 0.002 119.886 119.914 -0.050 0.000 2.295 118 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 118 V C 2.403 178.473 176.094 -0.039 0.000 1.049 118 V CA 1.912 64.186 62.300 -0.044 0.000 1.024 118 V CB -0.509 31.290 31.823 -0.040 0.000 0.648 118 V HN 0.463 nan 8.190 nan 0.000 0.447 119 E N -0.161 120.015 120.200 -0.039 0.000 2.070 119 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 119 E C 2.461 179.041 176.600 -0.034 0.000 1.004 119 E CA 1.610 57.989 56.400 -0.035 0.000 0.805 119 E CB -0.231 29.447 29.700 -0.037 0.000 0.744 119 E HN 0.539 nan 8.360 nan 0.000 0.451 120 R N 0.253 120.729 120.500 -0.040 0.000 2.075 120 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 120 R C 2.449 178.726 176.300 -0.037 0.000 1.126 120 R CA 1.014 57.092 56.100 -0.038 0.000 0.963 120 R CB -0.254 30.021 30.300 -0.042 0.000 0.858 120 R HN 0.195 nan 8.270 nan 0.000 0.435 121 I N 0.808 121.354 120.570 -0.041 0.000 2.179 121 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 121 I C 2.209 178.304 176.117 -0.036 0.000 1.088 121 I CA 1.338 62.613 61.300 -0.043 0.000 1.357 121 I CB -0.202 37.771 38.000 -0.046 0.000 1.051 121 I HN 0.154 nan 8.210 nan 0.000 0.409 122 L N -0.296 120.908 121.223 -0.032 0.000 2.017 122 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 122 L C 2.762 179.618 176.870 -0.024 0.000 1.073 122 L CA 1.582 56.407 54.840 -0.027 0.000 0.745 122 L CB -0.616 41.429 42.059 -0.024 0.000 0.894 122 L HN 0.270 nan 8.230 nan 0.000 0.432 123 S N -0.045 115.640 115.700 -0.024 0.000 2.368 123 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 123 S C 2.132 176.720 174.600 -0.021 0.000 1.030 123 S CA 1.213 59.401 58.200 -0.020 0.000 0.999 123 S CB -0.084 63.104 63.200 -0.019 0.000 0.844 123 S HN 0.314 nan 8.310 nan 0.000 0.459 124 R N 0.163 120.648 120.500 -0.024 0.000 2.096 124 R HA 0.070 4.409 4.340 -0.001 0.000 0.235 124 R C 2.305 178.590 176.300 -0.025 0.000 1.127 124 R CA 1.672 57.758 56.100 -0.024 0.000 0.968 124 R CB -0.437 29.845 30.300 -0.030 0.000 0.861 124 R HN 0.475 nan 8.270 nan 0.000 0.440 125 I N 0.415 120.968 120.570 -0.029 0.000 2.163 125 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 125 I C 2.620 178.719 176.117 -0.030 0.000 1.081 125 I CA 1.231 62.512 61.300 -0.032 0.000 1.353 125 I CB -0.440 37.541 38.000 -0.032 0.000 1.054 125 I HN 0.186 nan 8.210 nan 0.000 0.407 126 A N 0.279 123.085 122.820 -0.023 0.000 1.883 126 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 126 A C 2.163 179.736 177.584 -0.018 0.000 1.186 126 A CA 1.664 53.690 52.037 -0.019 0.000 0.624 126 A CB -0.719 18.272 19.000 -0.015 0.000 0.822 126 A HN 0.518 nan 8.150 nan 0.000 0.444 127 Q N -1.571 118.219 119.800 -0.017 0.000 2.482 127 Q HA 0.245 4.584 4.340 -0.001 0.000 0.209 127 Q C 1.112 177.102 176.000 -0.018 0.000 0.961 127 Q CA 0.374 56.168 55.803 -0.014 0.000 0.945 127 Q CB -0.011 28.721 28.738 -0.011 0.000 1.012 127 Q HN 0.938 nan 8.270 nan 0.000 0.515 128 G N 0.236 109.020 108.800 -0.025 0.000 2.159 128 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.256 128 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.256 128 G C 0.857 175.741 174.900 -0.027 0.000 0.977 128 G CA 0.344 45.423 45.100 -0.036 0.000 0.652 128 G HN 0.473 nan 8.290 nan 0.000 0.531 129 A N -0.157 122.654 122.820 -0.014 0.000 1.902 129 A HA 0.297 4.616 4.320 -0.001 0.000 0.217 129 A C 1.632 179.227 177.584 0.018 0.000 1.181 129 A CA 2.058 54.095 52.037 0.001 0.000 0.623 129 A CB -0.134 18.864 19.000 -0.002 0.000 0.818 129 A HN 0.804 nan 8.150 nan 0.000 0.443 130 R N 0.758 121.264 120.500 0.009 0.000 2.267 130 R HA 0.125 4.464 4.340 -0.001 0.000 0.319 130 R C -0.023 176.327 176.300 0.082 0.000 1.067 130 R CA -0.403 55.724 56.100 0.044 0.000 0.936 130 R CB -0.300 29.997 30.300 -0.005 0.000 1.006 130 R HN 0.503 nan 8.270 nan 0.000 0.452 131 H N 6.723 125.859 119.070 0.111 0.000 3.034 131 H HA 0.012 4.567 4.556 -0.001 0.000 0.324 131 H C -1.567 173.628 175.328 -0.223 0.000 1.015 131 H CA -1.163 54.877 56.048 -0.015 0.000 1.429 131 H CB 1.355 31.137 29.762 0.033 0.000 1.429 131 H HN 0.544 nan 8.280 nan 0.000 0.585 132 P HA -0.096 nan 4.420 nan 0.000 0.220 132 P C 1.419 178.041 177.300 -1.129 0.000 1.148 132 P CA 1.411 64.095 63.100 -0.693 0.000 0.803 132 P CB -0.138 31.072 31.700 -0.816 0.000 0.782 133 G N -0.163 107.823 108.800 -1.358 0.000 2.462 133 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 133 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 133 G C 1.455 175.597 174.900 -1.263 0.000 1.121 133 G CA 0.543 44.533 45.100 -1.850 0.000 0.758 133 G HN 0.346 nan 8.290 nan 0.000 0.559 134 H N -0.632 118.094 119.070 -0.574 0.000 2.456 134 H HA -0.046 4.509 4.556 -0.001 0.000 0.296 134 H C 1.639 176.908 175.328 -0.100 0.000 1.079 134 H CA 1.073 57.047 56.048 -0.124 0.000 1.322 134 H CB -0.331 29.428 29.762 -0.004 0.000 1.388 134 H HN 0.260 nan 8.280 nan 0.000 0.538 135 C N 2.877 122.137 119.300 -0.068 0.000 4.300 135 C HA -0.132 4.327 4.460 -0.001 0.000 0.304 135 C C -0.182 174.822 174.990 0.023 0.000 1.367 135 C CA -0.387 58.620 59.018 -0.019 0.000 2.032 135 C CB -2.230 25.537 27.740 0.045 0.000 1.285 135 C HN 0.454 nan 8.230 nan 0.000 0.737 136 D N 1.245 121.653 120.400 0.013 0.000 2.425 136 D HA 0.381 5.020 4.640 -0.001 0.000 0.247 136 D C 0.406 176.706 176.300 0.000 0.000 1.147 136 D CA 1.338 55.341 54.000 0.005 0.000 0.879 136 D CB 0.709 41.499 40.800 -0.017 0.000 1.179 136 D HN 0.759 nan 8.370 nan 0.000 0.456 137 D N 1.367 121.769 120.400 0.003 0.000 2.277 137 D HA 0.224 4.864 4.640 -0.001 0.000 0.249 137 D C 1.012 177.306 176.300 -0.009 0.000 1.134 137 D CA -0.795 53.206 54.000 0.002 0.000 0.863 137 D CB 0.337 41.141 40.800 0.007 0.000 1.143 137 D HN 0.471 nan 8.370 nan 0.000 0.458 138 R N 0.760 121.255 120.500 -0.009 0.000 2.700 138 R HA 0.327 4.666 4.340 -0.001 0.000 0.377 138 R C 0.471 176.764 176.300 -0.012 0.000 1.130 138 R CA -0.235 55.857 56.100 -0.015 0.000 1.055 138 R CB -0.275 30.015 30.300 -0.016 0.000 1.387 138 R HN 0.376 nan 8.270 nan 0.000 0.580 139 S N 0.337 116.032 115.700 -0.009 0.000 2.584 139 S HA 0.202 4.671 4.470 -0.001 0.000 0.270 139 S C -1.558 173.035 174.600 -0.011 0.000 1.346 139 S CA -1.035 57.161 58.200 -0.007 0.000 1.018 139 S CB 1.148 64.346 63.200 -0.003 0.000 0.899 139 S HN -0.033 nan 8.310 nan 0.000 0.542 140 P HA -0.087 nan 4.420 nan 0.000 0.216 140 P C 1.535 178.826 177.300 -0.015 0.000 1.150 140 P CA 1.953 65.045 63.100 -0.012 0.000 0.843 140 P CB -0.268 31.427 31.700 -0.009 0.000 0.787 141 A N -0.285 122.528 122.820 -0.013 0.000 1.930 141 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 141 A C 2.082 179.652 177.584 -0.022 0.000 1.175 141 A CA 1.796 53.824 52.037 -0.016 0.000 0.627 141 A CB -1.281 17.712 19.000 -0.011 0.000 0.815 141 A HN 0.112 nan 8.150 nan 0.000 0.443 142 D N 0.129 120.516 120.400 -0.022 0.000 2.117 142 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 142 D C 1.970 178.246 176.300 -0.039 0.000 0.987 142 D CA 1.298 55.280 54.000 -0.029 0.000 0.829 142 D CB -0.187 40.599 40.800 -0.023 0.000 0.961 142 D HN 0.458 nan 8.370 nan 0.000 0.460 143 L N 0.689 121.891 121.223 -0.034 0.000 2.093 143 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 143 L C 2.489 179.335 176.870 -0.041 0.000 1.085 143 L CA 0.741 55.558 54.840 -0.038 0.000 0.755 143 L CB -0.317 41.724 42.059 -0.030 0.000 0.904 143 L HN -0.066 nan 8.230 nan 0.000 0.435 144 E N 1.019 121.199 120.200 -0.034 0.000 2.110 144 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 144 E C 2.008 178.582 176.600 -0.044 0.000 0.988 144 E CA 1.237 57.617 56.400 -0.033 0.000 0.804 144 E CB -0.267 29.418 29.700 -0.025 0.000 0.745 144 E HN 0.260 nan 8.360 nan 0.000 0.458 145 L N -0.263 120.930 121.223 -0.050 0.000 2.017 145 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 145 L C 2.296 179.106 176.870 -0.099 0.000 1.073 145 L CA 1.553 56.353 54.840 -0.067 0.000 0.745 145 L CB -0.748 41.272 42.059 -0.065 0.000 0.894 145 L HN 0.113 nan 8.230 nan 0.000 0.432 146 V N 0.132 119.985 119.914 -0.101 0.000 2.287 146 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 146 V C 2.808 178.844 176.094 -0.097 0.000 1.053 146 V CA 2.299 64.526 62.300 -0.122 0.000 1.027 146 V CB -0.790 30.979 31.823 -0.091 0.000 0.646 146 V HN 0.528 nan 8.190 nan 0.000 0.447 147 R N 0.156 120.615 120.500 -0.068 0.000 2.148 147 R HA -0.115 4.225 4.340 -0.001 0.000 0.227 147 R C 2.229 178.502 176.300 -0.046 0.000 1.103 147 R CA 1.646 57.715 56.100 -0.052 0.000 0.983 147 R CB -0.035 30.241 30.300 -0.041 0.000 0.874 147 R HN 0.689 nan 8.270 nan 0.000 0.451 148 S N -0.569 115.102 115.700 -0.050 0.000 2.520 148 S HA 0.013 4.482 4.470 -0.001 0.000 0.219 148 S C 1.618 176.197 174.600 -0.036 0.000 1.028 148 S CA -0.472 57.706 58.200 -0.036 0.000 0.921 148 S CB 0.108 63.290 63.200 -0.030 0.000 0.844 148 S HN 0.430 nan 8.310 nan 0.000 0.495 149 R N 1.802 122.265 120.500 -0.061 0.000 2.280 149 R HA 0.360 4.699 4.340 -0.001 0.000 0.207 149 R C 1.319 177.620 176.300 0.001 0.000 1.043 149 R CA 0.684 56.752 56.100 -0.053 0.000 1.006 149 R CB -1.113 29.110 30.300 -0.128 0.000 0.885 149 R HN 0.492 nan 8.270 nan 0.000 0.467 150 G N 1.157 109.963 108.800 0.010 0.000 2.698 150 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.233 150 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.233 150 G C -1.374 173.610 174.900 0.139 0.000 1.352 150 G CA -0.081 45.050 45.100 0.051 0.000 0.879 150 G HN 0.399 nan 8.290 nan 0.000 0.567 151 D N -0.240 120.220 120.400 0.100 0.000 2.304 151 D HA 0.426 5.065 4.640 -0.001 0.000 0.247 151 D C 0.916 177.232 176.300 0.026 0.000 1.089 151 D CA -0.270 53.778 54.000 0.079 0.000 0.910 151 D CB 1.414 42.221 40.800 0.013 0.000 1.199 151 D HN 0.594 nan 8.370 nan 0.000 0.426 152 I N 2.125 122.567 120.570 -0.214 0.000 2.618 152 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 152 I C -2.124 173.908 176.117 -0.143 0.000 1.146 152 I CA -1.474 59.581 61.300 -0.409 0.000 1.425 152 I CB 0.794 38.379 38.000 -0.692 0.000 1.383 152 I HN 0.037 nan 8.210 nan 0.000 0.562 153 P HA 0.148 nan 4.420 nan 0.000 0.267 153 P C -2.423 174.857 177.300 -0.034 0.000 1.205 153 P CA -0.735 62.346 63.100 -0.032 0.000 0.765 153 P CB 0.069 31.767 31.700 -0.004 0.000 0.828 154 P HA 0.133 nan 4.420 nan 0.000 0.274 154 P C -0.430 176.862 177.300 -0.014 0.000 1.246 154 P CA -0.190 62.896 63.100 -0.022 0.000 0.795 154 P CB 0.785 32.470 31.700 -0.025 0.000 1.006 155 L N 2.220 123.428 121.223 -0.025 0.000 2.416 155 L HA 0.193 4.532 4.340 -0.001 0.000 0.272 155 L C -1.558 175.300 176.870 -0.021 0.000 1.161 155 L CA -1.679 53.144 54.840 -0.029 0.000 0.845 155 L CB 0.120 42.132 42.059 -0.080 0.000 1.119 155 L HN 0.245 nan 8.230 nan 0.000 0.464 156 P HA 0.134 nan 4.420 nan 0.000 0.231 156 P C 0.300 177.594 177.300 -0.010 0.000 1.811 156 P CA 0.050 63.144 63.100 -0.009 0.000 1.051 156 P CB 0.159 31.854 31.700 -0.008 0.000 1.951 157 L N 0.296 121.516 121.223 -0.004 0.000 2.664 157 L HA 0.326 4.666 4.340 -0.001 0.000 0.233 157 L C 1.288 178.157 176.870 -0.002 0.000 1.113 157 L CA 0.245 55.090 54.840 0.009 0.000 0.896 157 L CB -0.377 41.709 42.059 0.046 0.000 1.163 157 L HN 0.379 nan 8.230 nan 0.000 0.497 158 G N 0.211 109.008 108.800 -0.005 0.000 2.782 158 G HA2 0.149 4.108 3.960 -0.001 0.000 0.228 158 G HA3 0.149 4.108 3.960 -0.001 0.000 0.228 158 G C 0.229 175.134 174.900 0.008 0.000 1.372 158 G CA -0.376 44.720 45.100 -0.006 0.000 0.862 158 G HN 0.784 nan 8.290 nan 0.000 0.547 159 G N -1.305 107.499 108.800 0.006 0.000 2.796 159 G HA2 0.302 4.261 3.960 -0.001 0.000 0.571 159 G HA3 0.302 4.261 3.960 -0.001 0.000 0.571 159 G C -1.790 173.111 174.900 0.002 0.000 1.370 159 G CA 0.367 45.471 45.100 0.007 0.000 0.856 159 G HN 1.524 nan 8.290 nan 0.000 0.538 160 P HA 0.535 nan 4.420 nan 0.000 0.269 160 P C -0.398 176.985 177.300 0.139 0.000 1.209 160 P CA -0.177 62.896 63.100 -0.044 0.000 0.776 160 P CB 1.011 32.438 31.700 -0.455 0.000 0.876 161 L N 3.437 124.778 121.223 0.195 0.000 2.464 161 L HA 0.651 4.990 4.340 -0.001 0.000 0.266 161 L C -1.844 174.993 176.870 -0.055 0.000 0.965 161 L CA -0.796 54.107 54.840 0.105 0.000 0.833 161 L CB 1.959 44.033 42.059 0.024 0.000 1.296 161 L HN 0.176 nan 8.230 nan 0.000 0.405 162 L N 3.625 124.667 121.223 -0.301 0.000 2.385 162 L HA 0.742 5.081 4.340 -0.001 0.000 0.273 162 L C -0.698 175.982 176.870 -0.318 0.000 0.990 162 L CA 0.225 54.726 54.840 -0.565 0.000 0.821 162 L CB 2.330 43.605 42.059 -1.307 0.000 1.279 162 L HN 0.707 nan 8.230 nan 0.000 0.412 163 T N 4.158 118.572 114.554 -0.232 0.000 2.795 163 T HA 0.632 4.981 4.350 -0.001 0.000 0.282 163 T C -0.728 173.882 174.700 -0.150 0.000 0.980 163 T CA -0.339 61.670 62.100 -0.152 0.000 1.012 163 T CB 1.302 70.110 68.868 -0.100 0.000 0.936 163 T HN 0.341 nan 8.240 nan 0.000 0.457 164 V N 3.642 123.485 119.914 -0.119 0.000 2.409 164 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 164 V C -0.248 175.810 176.094 -0.060 0.000 1.020 164 V CA -0.956 61.288 62.300 -0.095 0.000 0.848 164 V CB 1.723 33.491 31.823 -0.092 0.000 0.990 164 V HN 0.800 nan 8.190 nan 0.000 0.430 165 D N 3.506 123.881 120.400 -0.042 0.000 2.313 165 D HA 0.218 4.857 4.640 -0.001 0.000 0.239 165 D C 1.039 177.325 176.300 -0.023 0.000 1.142 165 D CA -0.088 53.894 54.000 -0.029 0.000 0.847 165 D CB 1.923 42.718 40.800 -0.007 0.000 1.082 165 D HN 0.695 nan 8.370 nan 0.000 0.480 166 T N -0.276 114.251 114.554 -0.045 0.000 3.145 166 T HA 0.040 4.390 4.350 -0.001 0.000 0.255 166 T C 1.481 176.120 174.700 -0.101 0.000 1.039 166 T CA -0.174 61.898 62.100 -0.045 0.000 0.928 166 T CB -0.049 68.794 68.868 -0.042 0.000 1.029 166 T HN 0.218 nan 8.240 nan 0.000 0.554 167 T N 1.960 116.406 114.554 -0.181 0.000 2.737 167 T HA -0.010 4.339 4.350 -0.001 0.000 0.269 167 T C -0.137 174.173 174.700 -0.650 0.000 1.040 167 T CA 1.208 63.042 62.100 -0.444 0.000 1.142 167 T CB -0.427 68.088 68.868 -0.588 0.000 0.861 167 T HN 0.559 nan 8.240 nan 0.000 0.456 168 F N 0.619 120.562 119.950 -0.011 0.000 2.451 168 F HA 0.377 4.903 4.527 -0.001 0.000 0.367 168 F C -2.065 173.729 175.800 -0.010 0.000 1.100 168 F CA -2.850 55.144 58.000 -0.010 0.000 1.171 168 F CB 1.502 40.496 39.000 -0.010 0.000 1.405 168 F HN -0.088 nan 8.300 nan 0.000 0.482 169 P HA -0.223 nan 4.420 nan 0.000 0.218 169 P C 1.619 178.960 177.300 0.068 0.000 1.148 169 P CA 1.362 64.497 63.100 0.059 0.000 0.822 169 P CB 0.176 31.893 31.700 0.029 0.000 0.784 170 E N 0.735 120.987 120.200 0.087 0.000 2.267 170 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 170 E C 1.405 178.035 176.600 0.050 0.000 0.998 170 E CA 1.325 57.761 56.400 0.060 0.000 0.830 170 E CB -0.987 28.747 29.700 0.057 0.000 0.751 170 E HN 0.423 nan 8.360 nan 0.000 0.491 171 Q N 0.014 119.857 119.800 0.072 0.000 2.425 171 Q HA 0.138 4.477 4.340 -0.001 0.000 0.204 171 Q C 0.144 176.166 176.000 0.038 0.000 0.933 171 Q CA -0.025 55.808 55.803 0.049 0.000 0.939 171 Q CB 0.476 29.253 28.738 0.065 0.000 1.044 171 Q HN 0.226 nan 8.270 nan 0.000 0.513 172 I N 1.695 122.288 120.570 0.038 0.000 2.342 172 I HA 0.124 4.293 4.170 -0.001 0.000 0.291 172 I C 0.314 176.442 176.117 0.019 0.000 1.010 172 I CA -0.440 60.873 61.300 0.023 0.000 1.308 172 I CB 0.738 38.748 38.000 0.018 0.000 1.400 172 I HN 0.008 nan 8.210 nan 0.000 0.488 176 A N 1.121 123.978 122.820 0.062 0.000 1.940 176 A HA 0.052 4.372 4.320 -0.001 0.000 0.219 176 A C 1.972 179.633 177.584 0.128 0.000 1.176 176 A CA 1.410 53.496 52.037 0.083 0.000 0.631 176 A CB -0.771 18.263 19.000 0.056 0.000 0.814 176 A HN 0.410 nan 8.150 nan 0.000 0.446 177 I N -0.741 119.890 120.570 0.102 0.000 2.286 177 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 177 I C 2.310 178.558 176.117 0.217 0.000 1.104 177 I CA 0.846 62.227 61.300 0.137 0.000 1.397 177 I CB -0.301 37.733 38.000 0.057 0.000 1.072 177 I HN 0.140 nan 8.210 nan 0.000 0.417 178 V N 0.515 120.515 119.914 0.143 0.000 2.287 178 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 178 V C 2.541 178.716 176.094 0.134 0.000 1.053 178 V CA 1.653 64.028 62.300 0.125 0.000 1.027 178 V CB -0.681 31.189 31.823 0.077 0.000 0.646 178 V HN 0.442 nan 8.190 nan 0.000 0.447 179 Q N -1.475 118.403 119.800 0.130 0.000 2.124 179 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 179 Q C 1.858 177.946 176.000 0.146 0.000 0.977 179 Q CA 1.944 57.812 55.803 0.108 0.000 0.850 179 Q CB -0.598 28.195 28.738 0.092 0.000 0.901 179 Q HN 0.846 nan 8.270 nan 0.000 0.429 180 W N 1.072 122.405 121.300 0.055 0.000 2.335 180 W HA -0.209 4.451 4.660 -0.001 0.000 0.311 180 W C 1.978 178.594 176.519 0.161 0.000 1.213 180 W CA 1.658 59.068 57.345 0.107 0.000 1.274 180 W CB -0.307 29.211 29.460 0.096 0.000 1.148 180 W HN -0.100 nan 8.180 nan 0.000 0.498 181 V N 1.633 121.659 119.914 0.186 0.000 2.332 181 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 181 V C 2.498 178.526 176.094 -0.110 0.000 1.055 181 V CA 2.405 64.682 62.300 -0.040 0.000 1.038 181 V CB -1.004 30.886 31.823 0.111 0.000 0.651 181 V HN 0.203 nan 8.190 nan 0.000 0.450 182 R N -0.128 120.343 120.500 -0.047 0.000 2.091 182 R HA -0.259 4.080 4.340 -0.001 0.000 0.238 182 R C 2.388 178.599 176.300 -0.149 0.000 1.136 182 R CA 1.837 57.894 56.100 -0.071 0.000 0.959 182 R CB -0.424 29.858 30.300 -0.031 0.000 0.856 182 R HN 0.513 nan 8.270 nan 0.000 0.437 183 Q N 0.049 119.718 119.800 -0.219 0.000 2.297 183 Q HA -0.172 4.167 4.340 -0.001 0.000 0.208 183 Q C 0.994 176.630 176.000 -0.606 0.000 0.981 183 Q CA 1.516 57.093 55.803 -0.376 0.000 0.876 183 Q CB 0.059 28.550 28.738 -0.411 0.000 0.921 183 Q HN 0.492 nan 8.270 nan 0.000 0.446 184 H N -1.329 117.526 119.070 -0.359 0.000 2.755 184 H HA 0.232 4.787 4.556 -0.001 0.000 0.273 184 H C -0.235 174.968 175.328 -0.209 0.000 1.055 184 H CA -0.205 55.641 56.048 -0.336 0.000 1.191 184 H CB 0.479 29.904 29.762 -0.560 0.000 1.536 184 H HN 0.186 nan 8.280 nan 0.000 0.529 185 L N 2.173 123.339 121.223 -0.094 0.000 2.410 185 L HA 0.208 4.548 4.340 -0.001 0.000 0.273 185 L C 0.986 177.824 176.870 -0.054 0.000 1.152 185 L CA 0.152 54.959 54.840 -0.056 0.000 0.855 185 L CB 0.620 42.651 42.059 -0.047 0.000 1.129 185 L HN 0.291 nan 8.230 nan 0.000 0.463 186 Q N 0.000 119.782 119.800 -0.031 0.000 2.315 186 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 186 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 186 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 186 Q HN 0.000 nan 8.270 nan 0.000 0.481