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 2iyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.650 177.584 0.111 0.000 1.274 2 A CA 0.000 52.140 52.037 0.172 0.000 0.836 2 A CB 0.000 19.087 19.000 0.144 0.000 0.831 3 P HA 0.230 nan 4.420 nan 0.000 0.269 3 P C 0.480 177.824 177.300 0.073 0.000 1.215 3 P CA -0.015 63.128 63.100 0.071 0.000 0.780 3 P CB 0.596 32.359 31.700 0.105 0.000 0.898 4 K N 0.924 121.344 120.400 0.033 0.000 2.147 4 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 4 K C 0.580 177.213 176.600 0.055 0.000 1.049 4 K CA 1.183 57.491 56.287 0.035 0.000 0.936 4 K CB 0.008 32.516 32.500 0.015 0.000 0.722 4 K HN 0.567 nan 8.250 nan 0.000 0.446 5 A N 0.166 123.026 122.820 0.066 0.000 2.566 5 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 5 A C -1.462 176.165 177.584 0.072 0.000 1.059 5 A CA -0.773 51.306 52.037 0.071 0.000 0.691 5 A CB 1.709 20.746 19.000 0.061 0.000 1.282 5 A HN -0.109 nan 8.150 nan 0.000 0.401 6 V N 2.932 122.886 119.914 0.067 0.000 2.378 6 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 6 V C -0.362 175.766 176.094 0.056 0.000 1.016 6 V CA -0.309 62.019 62.300 0.047 0.000 0.840 6 V CB 1.249 33.081 31.823 0.015 0.000 0.994 6 V HN 0.724 nan 8.190 nan 0.000 0.431 7 L N 6.376 127.629 121.223 0.050 0.000 2.275 7 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 7 L C -0.113 176.787 176.870 0.050 0.000 1.046 7 L CA -0.579 54.292 54.840 0.052 0.000 0.805 7 L CB 1.498 43.582 42.059 0.042 0.000 1.193 7 L HN 0.603 nan 8.230 nan 0.000 0.426 8 V N 0.069 120.016 119.914 0.056 0.000 3.001 8 V HA 1.115 5.235 4.120 -0.000 0.000 0.314 8 V C -0.060 175.977 176.094 -0.095 0.000 1.099 8 V CA -0.145 62.175 62.300 0.033 0.000 0.989 8 V CB 1.720 33.606 31.823 0.105 0.000 1.040 8 V HN 0.948 nan 8.190 nan 0.000 0.434 9 G N 0.892 109.466 108.800 -0.377 0.000 2.368 9 G HA2 0.286 4.246 3.960 -0.000 0.000 0.302 9 G HA3 0.286 4.246 3.960 -0.000 0.000 0.302 9 G C -1.370 173.279 174.900 -0.418 0.000 1.329 9 G CA -0.701 43.966 45.100 -0.722 0.000 0.935 9 G HN 1.038 nan 8.290 nan 0.000 0.590 10 L N 1.845 122.913 121.223 -0.258 0.000 2.473 10 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 10 L C -1.363 175.523 176.870 0.025 0.000 1.215 10 L CA -1.348 53.484 54.840 -0.014 0.000 0.823 10 L CB 0.522 42.569 42.059 -0.020 0.000 1.099 10 L HN 0.349 nan 8.230 nan 0.000 0.483 11 P HA -0.062 nan 4.420 nan 0.000 0.261 11 P C 0.662 178.063 177.300 0.169 0.000 1.173 11 P CA 0.951 64.097 63.100 0.076 0.000 0.760 11 P CB 0.485 32.218 31.700 0.056 0.000 0.783 12 G N 2.889 111.756 108.800 0.111 0.000 2.184 12 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 12 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 12 G C 1.112 176.054 174.900 0.070 0.000 0.975 12 G CA 0.587 45.744 45.100 0.094 0.000 0.642 12 G HN 0.616 nan 8.290 nan 0.000 0.536 13 S N -0.581 115.156 115.700 0.062 0.000 2.481 13 S HA 0.377 4.847 4.470 -0.000 0.000 0.231 13 S C 2.087 176.687 174.600 -0.001 0.000 0.996 13 S CA 1.434 59.646 58.200 0.020 0.000 0.942 13 S CB 0.128 63.321 63.200 -0.012 0.000 0.768 13 S HN 2.381 nan 8.310 nan 0.000 0.520 14 G N 1.065 109.870 108.800 0.008 0.000 2.145 14 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.145 14 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.145 14 G C 0.566 175.471 174.900 0.009 0.000 1.017 14 G CA 0.099 45.201 45.100 0.005 0.000 0.682 14 G HN 0.449 nan 8.290 nan 0.000 0.504 15 K N 0.479 120.887 120.400 0.013 0.000 2.032 15 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 15 K C 2.573 179.185 176.600 0.020 0.000 1.048 15 K CA 1.734 58.032 56.287 0.019 0.000 0.927 15 K CB -0.222 32.293 32.500 0.024 0.000 0.712 15 K HN 0.288 nan 8.250 nan 0.000 0.441 16 S N 0.322 116.034 115.700 0.020 0.000 2.383 16 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 16 S C 2.014 176.623 174.600 0.016 0.000 1.026 16 S CA 1.534 59.745 58.200 0.018 0.000 0.981 16 S CB -0.187 63.023 63.200 0.017 0.000 0.818 16 S HN 0.346 nan 8.310 nan 0.000 0.472 17 T N 2.651 117.213 114.554 0.014 0.000 2.770 17 T HA 0.084 4.434 4.350 -0.000 0.000 0.258 17 T C 1.770 176.478 174.700 0.013 0.000 1.039 17 T CA 0.755 62.861 62.100 0.011 0.000 1.143 17 T CB -0.226 68.646 68.868 0.007 0.000 0.866 17 T HN 0.196 nan 8.240 nan 0.000 0.428 18 I N 1.821 122.399 120.570 0.013 0.000 2.286 18 I HA -0.067 4.102 4.170 -0.000 0.000 0.248 18 I C 2.857 178.988 176.117 0.024 0.000 1.115 18 I CA 1.304 62.615 61.300 0.017 0.000 1.392 18 I CB -1.909 36.100 38.000 0.015 0.000 1.065 18 I HN 0.311 nan 8.210 nan 0.000 0.418 19 G N 0.801 109.617 108.800 0.026 0.000 2.446 19 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 19 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 19 G C 1.904 176.824 174.900 0.034 0.000 1.168 19 G CA 0.917 46.037 45.100 0.033 0.000 0.771 19 G HN 0.320 nan 8.290 nan 0.000 0.551 20 R N 0.337 120.853 120.500 0.026 0.000 2.083 20 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 20 R C 2.748 179.063 176.300 0.025 0.000 1.137 20 R CA 1.442 57.558 56.100 0.025 0.000 0.951 20 R CB -0.252 30.060 30.300 0.019 0.000 0.851 20 R HN 0.304 nan 8.270 nan 0.000 0.434 21 R N 0.038 120.551 120.500 0.022 0.000 2.092 21 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 21 R C 2.336 178.650 176.300 0.023 0.000 1.119 21 R CA 1.157 57.269 56.100 0.020 0.000 0.970 21 R CB -0.431 29.879 30.300 0.016 0.000 0.864 21 R HN 0.205 nan 8.270 nan 0.000 0.440 22 L N 0.823 122.063 121.223 0.028 0.000 2.056 22 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 22 L C 2.232 179.121 176.870 0.032 0.000 1.078 22 L CA 1.819 56.678 54.840 0.031 0.000 0.749 22 L CB -0.603 41.478 42.059 0.037 0.000 0.901 22 L HN 0.120 nan 8.230 nan 0.000 0.433 23 A N -0.623 122.221 122.820 0.039 0.000 1.877 23 A HA -0.261 4.058 4.320 -0.000 0.000 0.216 23 A C 2.451 180.054 177.584 0.031 0.000 1.186 23 A CA 1.923 53.986 52.037 0.044 0.000 0.620 23 A CB -0.650 18.386 19.000 0.059 0.000 0.822 23 A HN 0.470 nan 8.150 nan 0.000 0.443 24 K N -0.373 120.044 120.400 0.027 0.000 2.074 24 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 24 K C 2.145 178.755 176.600 0.017 0.000 1.048 24 K CA 1.341 57.641 56.287 0.021 0.000 0.926 24 K CB -0.310 32.201 32.500 0.018 0.000 0.713 24 K HN 0.410 nan 8.250 nan 0.000 0.444 25 A N 0.958 123.788 122.820 0.018 0.000 1.873 25 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 25 A C 2.016 179.608 177.584 0.012 0.000 1.186 25 A CA 1.171 53.216 52.037 0.015 0.000 0.616 25 A CB -0.503 18.507 19.000 0.016 0.000 0.823 25 A HN 0.310 nan 8.150 nan 0.000 0.442 26 L N -0.785 120.447 121.223 0.014 0.000 2.465 26 L HA 0.106 4.446 4.340 -0.000 0.000 0.224 26 L C 1.579 178.453 176.870 0.007 0.000 1.145 26 L CA 0.493 55.339 54.840 0.010 0.000 0.834 26 L CB -0.482 41.583 42.059 0.011 0.000 0.944 26 L HN 0.605 nan 8.230 nan 0.000 0.451 27 G N 1.075 109.881 108.800 0.010 0.000 2.295 27 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.287 27 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.287 27 G C 0.068 174.972 174.900 0.006 0.000 1.055 27 G CA 0.408 45.513 45.100 0.009 0.000 0.922 27 G HN 0.307 nan 8.290 nan 0.000 0.503 28 V N -3.005 116.915 119.914 0.011 0.000 3.181 28 V HA 1.045 5.165 4.120 -0.000 0.000 0.314 28 V C 0.874 176.993 176.094 0.041 0.000 1.173 28 V CA -0.464 61.840 62.300 0.006 0.000 1.052 28 V CB 1.644 33.454 31.823 -0.021 0.000 1.123 28 V HN 1.276 nan 8.190 nan 0.000 0.454 29 G N 0.094 108.937 108.800 0.071 0.000 2.425 29 G HA2 0.562 4.522 3.960 -0.000 0.000 0.302 29 G HA3 0.562 4.522 3.960 -0.000 0.000 0.302 29 G C -1.091 173.962 174.900 0.255 0.000 1.159 29 G CA -0.570 44.624 45.100 0.155 0.000 0.865 29 G HN 0.967 nan 8.290 nan 0.000 0.515 30 L N 1.676 122.990 121.223 0.152 0.000 2.275 30 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 30 L C -0.759 176.081 176.870 -0.050 0.000 1.046 30 L CA -0.919 53.975 54.840 0.089 0.000 0.805 30 L CB 1.430 43.514 42.059 0.043 0.000 1.193 30 L HN 0.323 nan 8.230 nan 0.000 0.426 31 L N 5.470 126.540 121.223 -0.256 0.000 2.294 31 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 31 L C -1.009 175.754 176.870 -0.178 0.000 1.015 31 L CA -0.065 54.557 54.840 -0.364 0.000 0.831 31 L CB 1.093 42.650 42.059 -0.837 0.000 1.217 31 L HN 0.626 nan 8.230 nan 0.000 0.420 32 D N 2.373 122.715 120.400 -0.096 0.000 2.329 32 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 32 D C 1.127 177.408 176.300 -0.032 0.000 1.088 32 D CA 0.191 54.167 54.000 -0.040 0.000 0.835 32 D CB 1.739 42.532 40.800 -0.011 0.000 1.078 32 D HN 0.744 nan 8.370 nan 0.000 0.495 33 T N 0.686 115.228 114.554 -0.021 0.000 2.915 33 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 33 T C 1.107 175.823 174.700 0.028 0.000 1.071 33 T CA 0.748 62.837 62.100 -0.017 0.000 1.132 33 T CB 0.105 68.959 68.868 -0.023 0.000 0.878 33 T HN 0.204 nan 8.240 nan 0.000 0.479 34 D N 1.318 121.762 120.400 0.073 0.000 2.097 34 D HA -0.046 4.594 4.640 -0.000 0.000 0.195 34 D C 2.337 178.691 176.300 0.091 0.000 0.989 34 D CA 0.825 54.904 54.000 0.131 0.000 0.827 34 D CB -0.541 40.335 40.800 0.127 0.000 0.966 34 D HN 0.312 nan 8.370 nan 0.000 0.456 35 V N 1.520 121.463 119.914 0.048 0.000 2.255 35 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 35 V C 2.561 178.667 176.094 0.021 0.000 1.051 35 V CA 1.946 64.263 62.300 0.030 0.000 1.018 35 V CB -0.919 30.910 31.823 0.010 0.000 0.641 35 V HN 0.196 nan 8.190 nan 0.000 0.445 36 A N -0.292 122.528 122.820 0.000 0.000 1.940 36 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 36 A C 2.186 179.767 177.584 -0.004 0.000 1.176 36 A CA 2.128 54.155 52.037 -0.016 0.000 0.631 36 A CB -0.609 18.366 19.000 -0.042 0.000 0.814 36 A HN 0.528 nan 8.150 nan 0.000 0.446 37 I N -0.523 120.053 120.570 0.010 0.000 2.226 37 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 37 I C 2.525 178.674 176.117 0.052 0.000 1.100 37 I CA 1.638 62.949 61.300 0.017 0.000 1.374 37 I CB -0.347 37.675 38.000 0.036 0.000 1.057 37 I HN 0.426 nan 8.210 nan 0.000 0.413 38 E N 0.438 120.682 120.200 0.073 0.000 2.106 38 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 38 E C 2.125 178.750 176.600 0.040 0.000 0.984 38 E CA 1.290 57.731 56.400 0.069 0.000 0.806 38 E CB -0.154 29.587 29.700 0.068 0.000 0.750 38 E HN 0.636 nan 8.360 nan 0.000 0.458 39 Q N 0.929 120.745 119.800 0.027 0.000 2.378 39 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 39 Q C 2.074 178.080 176.000 0.011 0.000 0.954 39 Q CA 0.615 56.427 55.803 0.016 0.000 0.901 39 Q CB -0.053 28.691 28.738 0.010 0.000 0.981 39 Q HN 0.096 nan 8.270 nan 0.000 0.483 40 R N 1.520 122.024 120.500 0.007 0.000 2.055 40 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 40 R C 2.253 178.557 176.300 0.006 0.000 1.143 40 R CA 2.163 58.263 56.100 -0.000 0.000 0.945 40 R CB -0.433 29.860 30.300 -0.013 0.000 0.841 40 R HN 0.431 nan 8.270 nan 0.000 0.429 41 T N -3.228 111.335 114.554 0.015 0.000 2.985 41 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 41 T C 1.499 176.213 174.700 0.024 0.000 1.076 41 T CA 0.956 63.069 62.100 0.021 0.000 1.135 41 T CB 0.009 68.900 68.868 0.038 0.000 0.890 41 T HN 0.550 nan 8.240 nan 0.000 0.480 42 G N 1.296 110.112 108.800 0.026 0.000 2.176 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 42 G C 0.146 175.066 174.900 0.032 0.000 0.979 42 G CA 0.051 45.166 45.100 0.025 0.000 0.641 42 G HN 0.742 nan 8.290 nan 0.000 0.530 43 R N 0.085 120.613 120.500 0.046 0.000 2.892 43 R HA 0.709 5.049 4.340 -0.000 0.000 0.265 43 R C 0.589 176.931 176.300 0.069 0.000 1.025 43 R CA -0.023 56.109 56.100 0.054 0.000 0.982 43 R CB 1.376 31.714 30.300 0.063 0.000 1.185 43 R HN 0.431 nan 8.270 nan 0.000 0.484 44 S N 0.281 116.020 115.700 0.064 0.000 2.601 44 S HA 0.200 4.670 4.470 -0.000 0.000 0.271 44 S C 1.359 176.018 174.600 0.098 0.000 1.305 44 S CA -0.668 57.571 58.200 0.065 0.000 1.022 44 S CB 0.540 63.762 63.200 0.037 0.000 0.940 44 S HN 0.605 nan 8.310 nan 0.000 0.525 45 I N 1.801 122.430 120.570 0.098 0.000 2.226 45 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 45 I C 2.898 179.065 176.117 0.084 0.000 1.100 45 I CA 1.561 62.933 61.300 0.120 0.000 1.374 45 I CB -1.003 37.006 38.000 0.015 0.000 1.057 45 I HN 0.887 nan 8.210 nan 0.000 0.413 46 A N 0.662 123.474 122.820 -0.013 0.000 1.948 46 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 46 A C 1.855 179.480 177.584 0.068 0.000 1.177 46 A CA 2.410 54.429 52.037 -0.029 0.000 0.636 46 A CB -0.636 18.333 19.000 -0.052 0.000 0.815 46 A HN 0.371 nan 8.150 nan 0.000 0.449 47 D N -0.394 120.051 120.400 0.074 0.000 2.194 47 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 47 D C 1.783 178.144 176.300 0.101 0.000 0.964 47 D CA 0.787 54.832 54.000 0.075 0.000 0.846 47 D CB -0.242 40.591 40.800 0.055 0.000 0.962 47 D HN 0.543 nan 8.370 nan 0.000 0.490 48 I N -0.201 120.454 120.570 0.142 0.000 2.202 48 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 48 I C 1.884 178.069 176.117 0.114 0.000 1.091 48 I CA 0.796 62.181 61.300 0.143 0.000 1.368 48 I CB -0.249 37.892 38.000 0.236 0.000 1.058 48 I HN -0.091 nan 8.210 nan 0.000 0.410 49 F N 1.169 121.106 119.950 -0.023 0.000 2.126 49 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 49 F C 2.608 178.394 175.800 -0.024 0.000 1.096 49 F CA 1.718 59.686 58.000 -0.053 0.000 1.255 49 F CB -0.655 38.261 39.000 -0.139 0.000 0.997 49 F HN 0.013 nan 8.300 nan 0.000 0.479 50 A N -0.819 122.102 122.820 0.168 0.000 1.873 50 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 50 A C 2.215 179.834 177.584 0.058 0.000 1.186 50 A CA 2.325 54.418 52.037 0.092 0.000 0.616 50 A CB -1.185 17.853 19.000 0.064 0.000 0.823 50 A HN 0.361 nan 8.150 nan 0.000 0.442 51 T N -0.229 114.355 114.554 0.051 0.000 2.781 51 T HA -0.034 4.316 4.350 -0.000 0.000 0.252 51 T C 1.280 175.991 174.700 0.018 0.000 1.039 51 T CA 1.294 63.412 62.100 0.031 0.000 1.147 51 T CB -0.306 68.581 68.868 0.031 0.000 0.865 51 T HN 0.414 nan 8.240 nan 0.000 0.423 52 D N 0.540 120.947 120.400 0.012 0.000 2.305 52 D HA 0.313 4.953 4.640 -0.000 0.000 0.206 52 D C 1.210 177.484 176.300 -0.043 0.000 0.974 52 D CA 0.788 54.781 54.000 -0.012 0.000 0.871 52 D CB -0.185 40.609 40.800 -0.009 0.000 0.947 52 D HN 0.538 nan 8.370 nan 0.000 0.516 53 G N 1.406 110.168 108.800 -0.064 0.000 2.733 53 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 53 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 53 G C 0.557 175.275 174.900 -0.303 0.000 1.373 53 G CA 0.045 45.074 45.100 -0.117 0.000 0.838 53 G HN 0.129 nan 8.290 nan 0.000 0.588 54 E N 0.026 119.987 120.200 -0.398 0.000 2.097 54 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 54 E C 2.294 178.756 176.600 -0.229 0.000 1.000 54 E CA 2.212 58.280 56.400 -0.554 0.000 0.804 54 E CB -0.079 29.509 29.700 -0.188 0.000 0.740 54 E HN 0.567 nan 8.360 nan 0.000 0.454 55 Q N 0.230 119.957 119.800 -0.123 0.000 2.124 55 Q HA -0.217 4.122 4.340 -0.000 0.000 0.202 55 Q C 1.856 177.812 176.000 -0.073 0.000 0.977 55 Q CA 1.932 57.694 55.803 -0.069 0.000 0.850 55 Q CB -0.047 28.661 28.738 -0.049 0.000 0.901 55 Q HN 0.276 nan 8.270 nan 0.000 0.429 56 E N -0.761 119.390 120.200 -0.082 0.000 2.072 56 E HA -0.164 4.185 4.350 -0.000 0.000 0.190 56 E C 1.490 178.042 176.600 -0.079 0.000 0.982 56 E CA 0.973 57.331 56.400 -0.070 0.000 0.803 56 E CB -0.461 29.206 29.700 -0.054 0.000 0.755 56 E HN 0.394 nan 8.360 nan 0.000 0.453 57 F N 1.423 121.221 119.950 -0.254 0.000 2.091 57 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 57 F C 1.993 177.705 175.800 -0.148 0.000 1.103 57 F CA 1.788 59.639 58.000 -0.248 0.000 1.228 57 F CB -0.059 38.621 39.000 -0.532 0.000 0.984 57 F HN -0.016 nan 8.300 nan 0.000 0.477 58 R N 0.298 120.739 120.500 -0.098 0.000 2.096 58 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 58 R C 2.404 178.603 176.300 -0.168 0.000 1.127 58 R CA 1.466 57.496 56.100 -0.116 0.000 0.968 58 R CB -1.024 29.270 30.300 -0.010 0.000 0.861 58 R HN 0.387 nan 8.270 nan 0.000 0.440 59 R N 0.848 121.264 120.500 -0.141 0.000 2.066 59 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 59 R C 2.308 178.515 176.300 -0.154 0.000 1.131 59 R CA 1.160 57.188 56.100 -0.119 0.000 0.955 59 R CB -0.221 30.028 30.300 -0.085 0.000 0.851 59 R HN 0.126 nan 8.270 nan 0.000 0.432 60 I N 0.930 121.377 120.570 -0.204 0.000 2.179 60 I HA -0.270 3.899 4.170 -0.000 0.000 0.242 60 I C 2.621 178.575 176.117 -0.271 0.000 1.088 60 I CA 1.649 62.820 61.300 -0.215 0.000 1.357 60 I CB -0.430 37.437 38.000 -0.222 0.000 1.051 60 I HN 0.410 nan 8.210 nan 0.000 0.409 61 E N 1.165 121.102 120.200 -0.438 0.000 2.058 61 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 61 E C 2.121 178.597 176.600 -0.207 0.000 0.997 61 E CA 1.727 57.884 56.400 -0.405 0.000 0.801 61 E CB -0.080 29.269 29.700 -0.585 0.000 0.746 61 E HN 0.472 nan 8.360 nan 0.000 0.450 62 E N 0.209 120.311 120.200 -0.163 0.000 2.110 62 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 62 E C 1.917 178.467 176.600 -0.084 0.000 0.988 62 E CA 1.401 57.742 56.400 -0.099 0.000 0.804 62 E CB -0.093 29.561 29.700 -0.078 0.000 0.745 62 E HN 0.265 nan 8.360 nan 0.000 0.458 63 D N -0.094 120.250 120.400 -0.092 0.000 2.078 63 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 63 D C 2.052 178.312 176.300 -0.066 0.000 0.990 63 D CA 1.464 55.421 54.000 -0.070 0.000 0.827 63 D CB -0.176 40.582 40.800 -0.071 0.000 0.975 63 D HN 0.113 nan 8.370 nan 0.000 0.451 64 V N 0.597 120.460 119.914 -0.084 0.000 2.278 64 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 64 V C 2.831 178.884 176.094 -0.068 0.000 1.062 64 V CA 1.523 63.777 62.300 -0.076 0.000 1.038 64 V CB -0.569 31.196 31.823 -0.096 0.000 0.646 64 V HN 0.110 nan 8.190 nan 0.000 0.447 65 V N -0.493 119.376 119.914 -0.074 0.000 2.307 65 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 65 V C 2.577 178.637 176.094 -0.056 0.000 1.045 65 V CA 2.151 64.412 62.300 -0.066 0.000 1.024 65 V CB -0.737 31.048 31.823 -0.063 0.000 0.651 65 V HN 0.460 nan 8.190 nan 0.000 0.449 66 R N -0.035 120.438 120.500 -0.044 0.000 2.091 66 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 66 R C 2.428 178.721 176.300 -0.013 0.000 1.136 66 R CA 1.551 57.637 56.100 -0.025 0.000 0.959 66 R CB -0.611 29.679 30.300 -0.017 0.000 0.856 66 R HN 0.547 nan 8.270 nan 0.000 0.437 67 A N 1.106 123.916 122.820 -0.017 0.000 1.877 67 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 67 A C 2.358 179.945 177.584 0.005 0.000 1.186 67 A CA 1.711 53.745 52.037 -0.005 0.000 0.620 67 A CB -0.668 18.324 19.000 -0.013 0.000 0.822 67 A HN 0.408 nan 8.150 nan 0.000 0.443 68 A N -0.377 122.436 122.820 -0.012 0.000 1.930 68 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 68 A C 2.127 179.727 177.584 0.028 0.000 1.175 68 A CA 1.366 53.405 52.037 0.004 0.000 0.627 68 A CB -0.600 18.369 19.000 -0.050 0.000 0.815 68 A HN 0.466 nan 8.150 nan 0.000 0.443 69 L N -0.984 120.219 121.223 -0.033 0.000 2.127 69 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 69 L C 2.942 179.848 176.870 0.059 0.000 1.089 69 L CA 1.062 55.850 54.840 -0.086 0.000 0.757 69 L CB -0.377 41.552 42.059 -0.217 0.000 0.899 69 L HN 0.478 nan 8.230 nan 0.000 0.434 70 A N -0.798 122.062 122.820 0.066 0.000 1.911 70 A HA -0.097 4.222 4.320 -0.000 0.000 0.212 70 A C 1.767 179.392 177.584 0.069 0.000 1.189 70 A CA 1.181 53.267 52.037 0.080 0.000 0.639 70 A CB -0.124 18.910 19.000 0.056 0.000 0.839 70 A HN 0.283 nan 8.150 nan 0.000 0.449 71 D N -1.596 118.844 120.400 0.067 0.000 2.355 71 D HA 0.107 4.747 4.640 -0.000 0.000 0.206 71 D C 0.153 176.512 176.300 0.099 0.000 1.010 71 D CA 0.492 54.532 54.000 0.068 0.000 0.875 71 D CB -0.123 40.712 40.800 0.058 0.000 0.966 71 D HN 0.544 nan 8.370 nan 0.000 0.512 72 H N 0.905 119.981 119.070 0.009 0.000 2.517 72 H HA 0.189 4.744 4.556 -0.000 0.000 0.317 72 H C 0.132 175.471 175.328 0.018 0.000 1.080 72 H CA -0.055 55.998 56.048 0.008 0.000 1.301 72 H CB 0.892 30.653 29.762 -0.002 0.000 1.425 72 H HN -0.290 nan 8.280 nan 0.000 0.471 73 D N 2.705 122.832 120.400 -0.456 0.000 2.379 73 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 73 D C 1.321 177.407 176.300 -0.356 0.000 1.065 73 D CA 0.423 54.257 54.000 -0.277 0.000 0.848 73 D CB 0.727 41.429 40.800 -0.163 0.000 0.949 73 D HN 0.764 nan 8.370 nan 0.000 0.509 74 G N 0.416 108.745 108.800 -0.786 0.000 2.928 74 G HA2 0.327 4.287 3.960 -0.000 0.000 0.163 74 G HA3 0.327 4.287 3.960 -0.000 0.000 0.163 74 G C -0.027 174.863 174.900 -0.016 0.000 1.573 74 G CA -0.165 44.729 45.100 -0.344 0.000 1.084 74 G HN -0.008 nan 8.290 nan 0.000 0.569 75 V N 0.364 120.402 119.914 0.207 0.000 2.481 75 V HA 0.513 4.632 4.120 -0.000 0.000 0.286 75 V C -0.612 175.622 176.094 0.233 0.000 1.042 75 V CA -0.469 61.942 62.300 0.185 0.000 0.928 75 V CB 1.360 33.248 31.823 0.109 0.000 0.986 75 V HN 0.475 nan 8.190 nan 0.000 0.462 76 L N 4.368 125.673 121.223 0.136 0.000 2.376 76 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 76 L C -0.135 176.748 176.870 0.021 0.000 0.987 76 L CA 0.364 55.231 54.840 0.045 0.000 0.828 76 L CB 2.073 44.160 42.059 0.048 0.000 1.249 76 L HN 0.605 nan 8.230 nan 0.000 0.409 77 S N 5.820 121.520 115.700 0.000 0.000 2.438 77 S HA 0.624 5.094 4.470 -0.000 0.000 0.316 77 S C -0.256 174.352 174.600 0.013 0.000 1.084 77 S CA -0.548 57.661 58.200 0.015 0.000 1.107 77 S CB 0.600 63.810 63.200 0.016 0.000 0.981 77 S HN 0.526 nan 8.310 nan 0.000 0.466 78 L N 2.360 123.600 121.223 0.029 0.000 2.399 78 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 78 L C 1.348 178.262 176.870 0.074 0.000 1.114 78 L CA -0.807 54.058 54.840 0.042 0.000 0.804 78 L CB 0.283 42.371 42.059 0.049 0.000 1.146 78 L HN 0.697 nan 8.230 nan 0.000 0.451 79 G N 0.401 109.263 108.800 0.102 0.000 2.630 79 G HA2 0.181 4.141 3.960 -0.000 0.000 0.236 79 G HA3 0.181 4.141 3.960 -0.000 0.000 0.236 79 G C 1.024 176.016 174.900 0.153 0.000 1.248 79 G CA 0.098 45.289 45.100 0.151 0.000 0.844 79 G HN 0.913 nan 8.290 nan 0.000 0.588 80 G N 0.171 109.056 108.800 0.142 0.000 2.448 80 G HA2 0.080 4.040 3.960 -0.000 0.000 0.219 80 G HA3 0.080 4.040 3.960 -0.000 0.000 0.219 80 G C 1.319 176.345 174.900 0.210 0.000 1.127 80 G CA 1.154 46.351 45.100 0.162 0.000 0.766 80 G HN 1.027 nan 8.290 nan 0.000 0.552 81 G N -0.242 108.661 108.800 0.172 0.000 3.393 81 G HA2 0.404 4.364 3.960 -0.000 0.000 0.255 81 G HA3 0.404 4.364 3.960 -0.000 0.000 0.255 81 G C 1.497 176.466 174.900 0.115 0.000 1.097 81 G CA 0.997 46.176 45.100 0.131 0.000 0.780 81 G HN 0.461 nan 8.290 nan 0.000 0.540 82 A N 0.852 123.748 122.820 0.127 0.000 1.933 82 A HA -0.016 4.303 4.320 -0.000 0.000 0.218 82 A C 2.545 180.140 177.584 0.020 0.000 1.175 82 A CA 1.958 54.040 52.037 0.074 0.000 0.628 82 A CB -0.564 18.473 19.000 0.063 0.000 0.814 82 A HN 0.905 nan 8.150 nan 0.000 0.444 83 V N -1.471 118.441 119.914 -0.004 0.000 3.078 83 V HA -0.134 3.986 4.120 -0.000 0.000 0.265 83 V C 2.178 178.202 176.094 -0.116 0.000 1.122 83 V CA 2.215 64.467 62.300 -0.079 0.000 1.141 83 V CB -2.036 29.686 31.823 -0.168 0.000 0.735 83 V HN 0.693 nan 8.190 nan 0.000 0.498 84 T N -2.141 112.359 114.554 -0.091 0.000 2.995 84 T HA 0.028 4.378 4.350 -0.000 0.000 0.269 84 T C 1.061 175.735 174.700 -0.044 0.000 1.091 84 T CA 0.950 63.006 62.100 -0.074 0.000 1.128 84 T CB -0.543 68.301 68.868 -0.041 0.000 0.891 84 T HN 0.495 nan 8.240 nan 0.000 0.492 85 S N 3.583 119.264 115.700 -0.031 0.000 2.448 85 S HA 0.306 4.776 4.470 -0.000 0.000 0.279 85 S C -1.649 172.932 174.600 -0.032 0.000 1.195 85 S CA -1.181 57.002 58.200 -0.028 0.000 1.051 85 S CB 1.471 64.655 63.200 -0.027 0.000 0.948 85 S HN 0.269 nan 8.310 nan 0.000 0.493 86 P HA -0.052 nan 4.420 nan 0.000 0.218 86 P C 1.604 178.892 177.300 -0.021 0.000 1.149 86 P CA 0.771 63.855 63.100 -0.027 0.000 0.817 86 P CB -0.016 31.670 31.700 -0.024 0.000 0.785 87 G N -0.384 108.403 108.800 -0.021 0.000 2.422 87 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 87 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 87 G C 1.599 176.490 174.900 -0.015 0.000 1.140 87 G CA 0.429 45.519 45.100 -0.017 0.000 0.775 87 G HN 0.164 nan 8.290 nan 0.000 0.545 88 V N 0.679 120.581 119.914 -0.021 0.000 2.307 88 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 88 V C 2.916 179.005 176.094 -0.007 0.000 1.045 88 V CA 1.795 64.084 62.300 -0.018 0.000 1.024 88 V CB -0.433 31.376 31.823 -0.022 0.000 0.651 88 V HN 0.319 nan 8.190 nan 0.000 0.449 89 R N 0.277 120.770 120.500 -0.012 0.000 2.105 89 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 89 R C 2.382 178.687 176.300 0.010 0.000 1.135 89 R CA 1.547 57.642 56.100 -0.007 0.000 0.967 89 R CB -0.594 29.692 30.300 -0.023 0.000 0.861 89 R HN 0.542 nan 8.270 nan 0.000 0.442 90 A N 1.224 124.048 122.820 0.007 0.000 1.930 90 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 90 A C 2.358 179.965 177.584 0.038 0.000 1.175 90 A CA 1.399 53.445 52.037 0.016 0.000 0.627 90 A CB -0.457 18.547 19.000 0.007 0.000 0.815 90 A HN 0.373 nan 8.150 nan 0.000 0.443 91 A N -0.381 122.461 122.820 0.037 0.000 2.019 91 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 91 A C 2.007 179.674 177.584 0.138 0.000 1.164 91 A CA 1.288 53.363 52.037 0.064 0.000 0.644 91 A CB -0.495 18.522 19.000 0.028 0.000 0.805 91 A HN 0.465 nan 8.150 nan 0.000 0.449 92 L N -0.485 120.801 121.223 0.105 0.000 2.478 92 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 92 L C 1.525 178.517 176.870 0.203 0.000 1.140 92 L CA -0.009 54.927 54.840 0.159 0.000 0.842 92 L CB -0.481 41.620 42.059 0.070 0.000 0.953 92 L HN 0.384 nan 8.230 nan 0.000 0.452 93 A N 0.182 123.074 122.820 0.120 0.000 2.548 93 A HA 0.348 4.668 4.320 -0.000 0.000 0.247 93 A C 1.416 179.015 177.584 0.025 0.000 1.067 93 A CA 0.803 52.878 52.037 0.063 0.000 0.757 93 A CB -0.281 18.739 19.000 0.033 0.000 0.996 93 A HN 0.567 nan 8.150 nan 0.000 0.504 94 G N 1.551 110.347 108.800 -0.007 0.000 2.258 94 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.233 94 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.233 94 G C 0.390 175.210 174.900 -0.133 0.000 1.006 94 G CA 0.369 45.415 45.100 -0.090 0.000 0.620 94 G HN 0.999 nan 8.290 nan 0.000 0.511 95 H N 0.982 120.064 119.070 0.020 0.000 2.607 95 H HA 0.415 4.971 4.556 -0.000 0.000 0.367 95 H C 0.165 175.511 175.328 0.030 0.000 1.181 95 H CA 0.952 57.015 56.048 0.025 0.000 1.402 95 H CB 0.708 30.487 29.762 0.029 0.000 1.474 95 H HN 0.111 nan 8.280 nan 0.000 0.596 96 T N 2.934 117.593 114.554 0.175 0.000 2.738 96 T HA 0.240 4.590 4.350 -0.000 0.000 0.294 96 T C 0.082 174.852 174.700 0.117 0.000 0.914 96 T CA -0.473 61.695 62.100 0.113 0.000 1.052 96 T CB -0.284 68.636 68.868 0.087 0.000 0.897 96 T HN 0.179 nan 8.240 nan 0.000 0.522 97 V N 4.927 124.905 119.914 0.107 0.000 2.378 97 V HA 0.348 4.468 4.120 -0.000 0.000 0.288 97 V C -0.026 176.135 176.094 0.112 0.000 1.016 97 V CA -0.872 61.490 62.300 0.103 0.000 0.840 97 V CB 1.744 33.628 31.823 0.101 0.000 0.994 97 V HN 0.633 nan 8.190 nan 0.000 0.431 98 V N 5.552 125.531 119.914 0.109 0.000 2.333 98 V HA 0.291 4.411 4.120 -0.000 0.000 0.274 98 V C -0.574 175.616 176.094 0.160 0.000 1.028 98 V CA -0.708 61.665 62.300 0.121 0.000 0.851 98 V CB 1.108 32.985 31.823 0.091 0.000 1.000 98 V HN 0.749 nan 8.190 nan 0.000 0.456 99 Y N 6.575 126.880 120.300 0.008 0.000 2.425 99 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 99 Y C -0.229 175.634 175.900 -0.062 0.000 0.976 99 Y CA -1.701 56.376 58.100 -0.039 0.000 1.190 99 Y CB 0.741 39.202 38.460 0.002 0.000 1.136 99 Y HN 0.528 nan 8.280 nan 0.000 0.517 100 L N 7.090 128.337 121.223 0.040 0.000 2.283 100 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 100 L C 0.244 176.941 176.870 -0.289 0.000 1.073 100 L CA -0.080 54.683 54.840 -0.128 0.000 0.822 100 L CB 0.391 42.419 42.059 -0.053 0.000 1.186 100 L HN 0.525 nan 8.230 nan 0.000 0.436 101 E N 3.382 123.312 120.200 -0.450 0.000 2.266 101 E HA 0.568 4.918 4.350 -0.000 0.000 0.277 101 E C -0.970 175.516 176.600 -0.189 0.000 1.018 101 E CA -0.728 55.393 56.400 -0.465 0.000 0.840 101 E CB 2.811 32.186 29.700 -0.542 0.000 1.082 101 E HN 0.276 nan 8.360 nan 0.000 0.395 102 I N 1.005 121.526 120.570 -0.083 0.000 2.752 102 I HA 0.085 4.255 4.170 -0.000 0.000 0.295 102 I C -0.505 175.635 176.117 0.038 0.000 1.219 102 I CA -0.411 60.880 61.300 -0.016 0.000 1.030 102 I CB 2.009 40.025 38.000 0.025 0.000 1.259 102 I HN 0.565 nan 8.210 nan 0.000 0.423 103 S N 5.549 121.257 115.700 0.013 0.000 2.584 103 S HA 0.519 4.988 4.470 -0.000 0.000 0.270 103 S C 1.244 175.875 174.600 0.052 0.000 1.346 103 S CA 0.158 58.377 58.200 0.031 0.000 1.018 103 S CB 1.227 64.425 63.200 -0.004 0.000 0.899 103 S HN 1.016 nan 8.310 nan 0.000 0.542 104 A N 2.355 125.225 122.820 0.083 0.000 1.930 104 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 104 A C 2.416 179.903 177.584 -0.161 0.000 1.175 104 A CA 1.627 53.702 52.037 0.064 0.000 0.627 104 A CB -1.645 17.452 19.000 0.162 0.000 0.815 104 A HN 1.378 nan 8.150 nan 0.000 0.443 105 A N -0.339 122.428 122.820 -0.088 0.000 1.902 105 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 105 A C 2.006 179.501 177.584 -0.149 0.000 1.181 105 A CA 2.176 54.149 52.037 -0.108 0.000 0.623 105 A CB -0.414 18.549 19.000 -0.061 0.000 0.818 105 A HN 0.511 nan 8.150 nan 0.000 0.443 106 E N -0.101 120.023 120.200 -0.128 0.000 2.076 106 E HA 0.022 4.371 4.350 -0.000 0.000 0.190 106 E C 2.020 178.509 176.600 -0.185 0.000 0.979 106 E CA 1.356 57.683 56.400 -0.122 0.000 0.807 106 E CB -0.827 28.828 29.700 -0.075 0.000 0.761 106 E HN 0.370 nan 8.360 nan 0.000 0.454 107 G N 0.290 108.930 108.800 -0.266 0.000 2.440 107 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 107 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 107 G C 1.728 176.225 174.900 -0.672 0.000 1.154 107 G CA 1.124 45.983 45.100 -0.402 0.000 0.767 107 G HN 0.252 nan 8.290 nan 0.000 0.552 108 V N 0.693 120.105 119.914 -0.836 0.000 2.287 108 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 108 V C 2.953 178.896 176.094 -0.252 0.000 1.053 108 V CA 2.315 64.297 62.300 -0.531 0.000 1.027 108 V CB -0.475 31.134 31.823 -0.356 0.000 0.646 108 V HN 0.325 nan 8.190 nan 0.000 0.447 109 R N -0.611 119.770 120.500 -0.199 0.000 2.115 109 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 109 R C 2.500 178.745 176.300 -0.092 0.000 1.111 109 R CA 1.012 57.041 56.100 -0.117 0.000 0.976 109 R CB -0.283 29.961 30.300 -0.093 0.000 0.870 109 R HN 0.460 nan 8.270 nan 0.000 0.445 110 R N -0.184 120.256 120.500 -0.100 0.000 2.115 110 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 110 R C 1.809 178.087 176.300 -0.037 0.000 1.111 110 R CA 1.750 57.816 56.100 -0.057 0.000 0.976 110 R CB -0.123 30.151 30.300 -0.042 0.000 0.870 110 R HN 0.324 nan 8.270 nan 0.000 0.445 111 T N -3.517 111.011 114.554 -0.044 0.000 3.086 111 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 111 T C 1.809 176.497 174.700 -0.019 0.000 1.074 111 T CA 0.361 62.457 62.100 -0.008 0.000 0.988 111 T CB 0.704 69.600 68.868 0.046 0.000 0.988 111 T HN 0.214 nan 8.240 nan 0.000 0.530 112 G N 1.771 110.548 108.800 -0.038 0.000 2.442 112 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 112 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 112 G C 1.520 176.406 174.900 -0.024 0.000 1.141 112 G CA 0.521 45.600 45.100 -0.035 0.000 0.763 112 G HN 0.618 nan 8.290 nan 0.000 0.554 113 G N -0.425 108.362 108.800 -0.021 0.000 2.712 113 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.212 113 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.212 113 G C 0.731 175.622 174.900 -0.016 0.000 1.142 113 G CA -0.160 44.930 45.100 -0.018 0.000 0.789 113 G HN 0.408 nan 8.290 nan 0.000 0.535 114 N N 0.901 119.592 118.700 -0.015 0.000 2.472 114 N HA 0.156 4.896 4.740 -0.000 0.000 0.277 114 N C 0.632 176.128 175.510 -0.022 0.000 1.081 114 N CA 0.432 53.473 53.050 -0.016 0.000 0.973 114 N CB 1.424 39.904 38.487 -0.011 0.000 1.105 114 N HN 0.032 nan 8.380 nan 0.000 0.470 115 T N -0.636 113.902 114.554 -0.028 0.000 3.200 115 T HA 0.108 4.457 4.350 -0.000 0.000 0.284 115 T C 1.089 175.758 174.700 -0.051 0.000 1.009 115 T CA -0.166 61.912 62.100 -0.036 0.000 0.907 115 T CB -0.705 68.147 68.868 -0.027 0.000 1.120 115 T HN 0.231 nan 8.240 nan 0.000 0.534 116 V N -1.736 118.144 119.914 -0.056 0.000 3.621 116 V HA 0.515 4.634 4.120 -0.000 0.000 0.285 116 V C 0.514 176.532 176.094 -0.126 0.000 1.346 116 V CA -0.691 61.565 62.300 -0.073 0.000 1.104 116 V CB -0.774 31.020 31.823 -0.047 0.000 0.913 116 V HN 0.270 nan 8.190 nan 0.000 0.432 117 R N 1.353 121.771 120.500 -0.137 0.000 2.247 117 R HA 0.396 4.736 4.340 -0.000 0.000 0.329 117 R C -1.957 174.185 176.300 -0.263 0.000 1.014 117 R CA -1.778 54.197 56.100 -0.209 0.000 0.907 117 R CB 1.311 31.533 30.300 -0.129 0.000 1.146 117 R HN 0.178 nan 8.270 nan 0.000 0.499 118 P HA -0.200 nan 4.420 nan 0.000 0.217 118 P C 0.807 177.924 177.300 -0.305 0.000 1.151 118 P CA 1.388 64.226 63.100 -0.436 0.000 0.849 118 P CB 0.266 31.430 31.700 -0.894 0.000 0.787 119 L N -2.466 118.562 121.223 -0.324 0.000 2.554 119 L HA 0.053 4.393 4.340 -0.000 0.000 0.226 119 L C 2.018 178.832 176.870 -0.093 0.000 1.137 119 L CA 0.459 55.199 54.840 -0.166 0.000 0.863 119 L CB -0.233 41.743 42.059 -0.139 0.000 0.985 119 L HN 0.025 nan 8.230 nan 0.000 0.451 120 L N -1.071 120.099 121.223 -0.090 0.000 2.685 120 L HA 0.328 4.668 4.340 -0.000 0.000 0.235 120 L C 1.489 178.346 176.870 -0.021 0.000 1.070 120 L CA -0.205 54.621 54.840 -0.023 0.000 0.888 120 L CB 0.250 42.319 42.059 0.017 0.000 1.203 120 L HN 0.113 nan 8.230 nan 0.000 0.499 121 A N 0.422 123.210 122.820 -0.052 0.000 2.567 121 A HA 0.365 4.685 4.320 -0.000 0.000 0.236 121 A C 1.101 178.671 177.584 -0.025 0.000 1.088 121 A CA 0.969 52.980 52.037 -0.042 0.000 0.776 121 A CB -0.677 18.286 19.000 -0.062 0.000 1.033 121 A HN 0.505 nan 8.150 nan 0.000 0.513 122 G N 0.178 108.966 108.800 -0.020 0.000 2.593 122 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.237 122 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.237 122 G C -2.210 172.686 174.900 -0.007 0.000 1.312 122 G CA -0.005 45.087 45.100 -0.013 0.000 0.896 122 G HN 1.151 nan 8.290 nan 0.000 0.574 123 P HA 0.490 nan 4.420 nan 0.000 0.284 123 P C -0.369 176.934 177.300 0.005 0.000 1.292 123 P CA 0.467 63.567 63.100 -0.001 0.000 0.800 123 P CB 0.508 32.207 31.700 -0.001 0.000 1.188 124 D N -1.602 118.802 120.400 0.007 0.000 2.870 124 D HA -0.142 4.498 4.640 -0.000 0.000 0.228 124 D C 1.249 177.564 176.300 0.025 0.000 1.147 124 D CA 0.570 54.578 54.000 0.013 0.000 0.757 124 D CB -1.104 39.704 40.800 0.013 0.000 1.091 124 D HN 0.424 nan 8.370 nan 0.000 0.429 125 R N 0.108 120.622 120.500 0.024 0.000 2.092 125 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 125 R C 2.336 178.681 176.300 0.076 0.000 1.119 125 R CA 1.435 57.563 56.100 0.046 0.000 0.970 125 R CB -0.154 30.163 30.300 0.029 0.000 0.864 125 R HN 0.290 nan 8.270 nan 0.000 0.440 126 A N 1.499 124.344 122.820 0.042 0.000 1.902 126 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 126 A C 1.894 179.530 177.584 0.087 0.000 1.181 126 A CA 1.568 53.632 52.037 0.046 0.000 0.623 126 A CB -0.267 18.736 19.000 0.005 0.000 0.818 126 A HN 0.264 nan 8.150 nan 0.000 0.443 127 E N 0.063 120.300 120.200 0.062 0.000 2.047 127 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 127 E C 2.014 178.655 176.600 0.069 0.000 0.987 127 E CA 1.507 57.941 56.400 0.057 0.000 0.799 127 E CB -0.181 29.541 29.700 0.035 0.000 0.752 127 E HN 0.605 nan 8.360 nan 0.000 0.449 128 K N -0.318 120.123 120.400 0.068 0.000 2.063 128 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 128 K C 2.089 178.731 176.600 0.070 0.000 1.048 128 K CA 1.336 57.656 56.287 0.055 0.000 0.928 128 K CB -0.255 32.271 32.500 0.044 0.000 0.713 128 K HN 0.131 nan 8.250 nan 0.000 0.442 129 Y N 1.548 121.852 120.300 0.008 0.000 2.163 129 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 129 Y C 2.124 178.040 175.900 0.027 0.000 1.136 129 Y CA 1.450 59.560 58.100 0.017 0.000 1.147 129 Y CB 0.106 38.572 38.460 0.011 0.000 0.987 129 Y HN -0.071 nan 8.280 nan 0.000 0.509 130 R N -0.351 120.288 120.500 0.232 0.000 2.081 130 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 130 R C 2.469 178.806 176.300 0.062 0.000 1.131 130 R CA 1.189 57.377 56.100 0.147 0.000 0.960 130 R CB -0.645 29.723 30.300 0.112 0.000 0.856 130 R HN 0.405 nan 8.270 nan 0.000 0.436 131 A N 0.961 123.805 122.820 0.040 0.000 1.933 131 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 131 A C 2.010 179.583 177.584 -0.018 0.000 1.175 131 A CA 1.078 53.122 52.037 0.012 0.000 0.628 131 A CB -0.340 18.666 19.000 0.010 0.000 0.814 131 A HN 0.109 nan 8.150 nan 0.000 0.444 132 L N -0.849 120.340 121.223 -0.057 0.000 2.046 132 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 132 L C 2.641 179.468 176.870 -0.072 0.000 1.077 132 L CA 2.329 57.111 54.840 -0.097 0.000 0.747 132 L CB -0.702 41.241 42.059 -0.193 0.000 0.896 132 L HN 0.611 nan 8.230 nan 0.000 0.432 133 M N -1.344 118.216 119.600 -0.067 0.000 2.117 133 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 133 M C 2.128 178.456 176.300 0.047 0.000 1.065 133 M CA 2.120 57.435 55.300 0.026 0.000 1.114 133 M CB -0.102 32.545 32.600 0.079 0.000 1.361 133 M HN 0.198 nan 8.290 nan 0.000 0.408 134 A N 0.643 123.480 122.820 0.029 0.000 1.930 134 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 134 A C 2.059 179.642 177.584 -0.001 0.000 1.175 134 A CA 1.774 53.826 52.037 0.025 0.000 0.627 134 A CB -0.525 18.489 19.000 0.023 0.000 0.815 134 A HN 0.612 nan 8.150 nan 0.000 0.443 135 K N -0.516 119.871 120.400 -0.022 0.000 2.025 135 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 135 K C 2.119 178.664 176.600 -0.092 0.000 1.049 135 K CA 1.484 57.742 56.287 -0.049 0.000 0.933 135 K CB -0.178 32.291 32.500 -0.053 0.000 0.714 135 K HN 0.396 nan 8.250 nan 0.000 0.438 136 R N 0.351 120.780 120.500 -0.119 0.000 2.210 136 R HA 0.136 4.476 4.340 -0.000 0.000 0.203 136 R C 2.304 178.429 176.300 -0.291 0.000 1.010 136 R CA 0.550 56.470 56.100 -0.299 0.000 1.008 136 R CB -0.106 29.948 30.300 -0.411 0.000 0.923 136 R HN 0.132 nan 8.270 nan 0.000 0.469 137 A N 2.648 125.467 122.820 -0.003 0.000 1.917 137 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 137 A C -0.443 177.157 177.584 0.026 0.000 1.182 137 A CA 1.239 53.364 52.037 0.146 0.000 0.633 137 A CB -1.268 17.847 19.000 0.192 0.000 0.819 137 A HN 0.146 nan 8.150 nan 0.000 0.448 138 P HA -0.126 nan 4.420 nan 0.000 0.216 138 P C 1.423 178.664 177.300 -0.098 0.000 1.150 138 P CA 0.883 63.960 63.100 -0.038 0.000 0.837 138 P CB -0.158 31.519 31.700 -0.037 0.000 0.786 139 L N -2.790 118.313 121.223 -0.200 0.000 2.044 139 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 139 L C 2.537 179.236 176.870 -0.284 0.000 1.075 139 L CA 1.504 56.189 54.840 -0.257 0.000 0.747 139 L CB -1.292 40.556 42.059 -0.351 0.000 0.903 139 L HN -0.048 nan 8.230 nan 0.000 0.435 140 Y N 0.476 120.588 120.300 -0.313 0.000 2.165 140 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 140 Y C 2.801 178.384 175.900 -0.528 0.000 1.155 140 Y CA 1.039 58.778 58.100 -0.602 0.000 1.164 140 Y CB -0.639 37.054 38.460 -1.278 0.000 0.978 140 Y HN 0.038 nan 8.280 nan 0.000 0.513 141 R N -0.251 120.144 120.500 -0.175 0.000 2.115 141 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 141 R C 2.379 178.691 176.300 0.019 0.000 1.111 141 R CA 1.165 57.278 56.100 0.021 0.000 0.976 141 R CB -0.272 30.092 30.300 0.107 0.000 0.870 141 R HN 0.307 nan 8.270 nan 0.000 0.445 142 R N 0.975 121.461 120.500 -0.023 0.000 2.075 142 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 142 R C 2.157 178.458 176.300 0.002 0.000 1.126 142 R CA 1.605 57.698 56.100 -0.010 0.000 0.963 142 R CB 0.027 30.308 30.300 -0.032 0.000 0.858 142 R HN 0.228 nan 8.270 nan 0.000 0.435 143 V N -1.971 117.938 119.914 -0.008 0.000 3.235 143 V HA 0.330 4.450 4.120 -0.000 0.000 0.259 143 V C 0.863 176.987 176.094 0.050 0.000 1.133 143 V CA 0.440 62.752 62.300 0.020 0.000 1.128 143 V CB -0.378 31.455 31.823 0.016 0.000 0.757 143 V HN 0.218 nan 8.190 nan 0.000 0.469 144 A N 1.507 124.363 122.820 0.059 0.000 2.388 144 A HA 0.519 4.839 4.320 -0.000 0.000 0.257 144 A C 1.300 178.945 177.584 0.101 0.000 1.095 144 A CA 0.495 52.597 52.037 0.109 0.000 0.791 144 A CB 0.527 19.639 19.000 0.188 0.000 1.029 144 A HN 0.703 nan 8.150 nan 0.000 0.489 145 T N -0.485 114.129 114.554 0.100 0.000 3.015 145 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 145 T C 0.438 175.190 174.700 0.086 0.000 1.057 145 T CA 0.401 62.550 62.100 0.082 0.000 1.066 145 T CB -0.144 68.766 68.868 0.070 0.000 0.959 145 T HN 0.502 nan 8.240 nan 0.000 0.488 146 M N 1.154 120.818 119.600 0.107 0.000 2.386 146 M HA 0.509 4.989 4.480 -0.000 0.000 0.293 146 M C -1.183 175.196 176.300 0.131 0.000 1.120 146 M CA -0.656 54.707 55.300 0.106 0.000 0.909 146 M CB 3.273 35.929 32.600 0.094 0.000 1.661 146 M HN -0.061 nan 8.290 nan 0.000 0.452 147 R N 1.570 122.133 120.500 0.105 0.000 2.514 147 R HA 0.804 5.144 4.340 -0.000 0.000 0.301 147 R C -1.432 174.859 176.300 -0.014 0.000 0.962 147 R CA -0.878 55.245 56.100 0.038 0.000 0.882 147 R CB 2.246 32.556 30.300 0.017 0.000 1.143 147 R HN 0.430 nan 8.270 nan 0.000 0.452 148 V N 1.939 121.786 119.914 -0.113 0.000 2.482 148 V HA 0.102 4.222 4.120 -0.000 0.000 0.295 148 V C -0.656 175.299 176.094 -0.232 0.000 1.026 148 V CA -0.957 61.246 62.300 -0.161 0.000 0.856 148 V CB 1.748 33.512 31.823 -0.099 0.000 1.001 148 V HN 0.651 nan 8.190 nan 0.000 0.424 149 D N 3.458 123.717 120.400 -0.236 0.000 2.339 149 D HA 0.173 4.812 4.640 -0.000 0.000 0.256 149 D C 1.250 177.443 176.300 -0.179 0.000 1.214 149 D CA 0.386 54.266 54.000 -0.201 0.000 0.877 149 D CB 1.790 42.496 40.800 -0.158 0.000 1.111 149 D HN 0.757 nan 8.370 nan 0.000 0.478 150 T N 0.514 114.979 114.554 -0.147 0.000 3.069 150 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 150 T C 1.239 175.889 174.700 -0.082 0.000 1.053 150 T CA -0.236 61.798 62.100 -0.110 0.000 0.964 150 T CB -0.035 68.780 68.868 -0.088 0.000 1.005 150 T HN 0.189 nan 8.240 nan 0.000 0.532 151 N N 2.512 121.164 118.700 -0.080 0.000 2.120 151 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 151 N C 1.577 177.055 175.510 -0.053 0.000 1.024 151 N CA 1.115 54.129 53.050 -0.060 0.000 0.852 151 N CB -0.073 38.382 38.487 -0.054 0.000 1.003 151 N HN 0.545 nan 8.380 nan 0.000 0.424 152 R N 0.117 120.584 120.500 -0.056 0.000 2.509 152 R HA 0.258 4.598 4.340 -0.000 0.000 0.300 152 R C 0.047 176.319 176.300 -0.046 0.000 0.985 152 R CA -0.145 55.928 56.100 -0.046 0.000 1.092 152 R CB 0.926 31.201 30.300 -0.041 0.000 1.237 152 R HN 0.008 nan 8.270 nan 0.000 0.546 153 R N 1.248 121.715 120.500 -0.055 0.000 2.393 153 R HA 0.244 4.584 4.340 -0.000 0.000 0.310 153 R C -0.547 175.730 176.300 -0.039 0.000 0.968 153 R CA -0.561 55.508 56.100 -0.051 0.000 0.867 153 R CB 1.430 31.684 30.300 -0.078 0.000 1.124 153 R HN 0.148 nan 8.270 nan 0.000 0.450 154 N N 3.222 121.906 118.700 -0.026 0.000 2.444 154 N HA 0.048 4.788 4.740 -0.000 0.000 0.255 154 N C -1.822 173.679 175.510 -0.015 0.000 1.255 154 N CA -1.156 51.883 53.050 -0.019 0.000 0.933 154 N CB 0.529 39.009 38.487 -0.012 0.000 1.143 154 N HN 0.253 nan 8.380 nan 0.000 0.453 155 P HA -0.104 nan 4.420 nan 0.000 0.218 155 P C 1.194 178.496 177.300 0.002 0.000 1.148 155 P CA 1.045 64.141 63.100 -0.006 0.000 0.822 155 P CB 0.034 31.733 31.700 -0.003 0.000 0.784 156 G N -0.065 108.737 108.800 0.004 0.000 2.421 156 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 156 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 156 G C 1.624 176.534 174.900 0.017 0.000 1.143 156 G CA 0.740 45.847 45.100 0.010 0.000 0.784 156 G HN 0.319 nan 8.290 nan 0.000 0.541 157 A N 0.261 123.088 122.820 0.012 0.000 1.930 157 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 157 A C 2.566 180.171 177.584 0.034 0.000 1.175 157 A CA 1.585 53.635 52.037 0.021 0.000 0.627 157 A CB -0.489 18.514 19.000 0.005 0.000 0.815 157 A HN 0.217 nan 8.150 nan 0.000 0.443 158 V N -0.329 119.591 119.914 0.010 0.000 2.295 158 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 158 V C 2.577 178.709 176.094 0.063 0.000 1.049 158 V CA 2.037 64.344 62.300 0.012 0.000 1.024 158 V CB -0.858 30.954 31.823 -0.018 0.000 0.648 158 V HN 0.369 nan 8.190 nan 0.000 0.447 159 V N -0.071 119.870 119.914 0.045 0.000 2.287 159 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 159 V C 2.601 178.729 176.094 0.056 0.000 1.053 159 V CA 2.266 64.594 62.300 0.045 0.000 1.027 159 V CB -0.792 31.049 31.823 0.030 0.000 0.646 159 V HN 0.474 nan 8.190 nan 0.000 0.447 160 R N -0.980 119.554 120.500 0.057 0.000 2.096 160 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 160 R C 2.318 178.657 176.300 0.065 0.000 1.127 160 R CA 1.761 57.891 56.100 0.049 0.000 0.968 160 R CB -0.530 29.794 30.300 0.040 0.000 0.861 160 R HN 0.669 nan 8.270 nan 0.000 0.440 161 H N 0.782 119.851 119.070 -0.002 0.000 2.352 161 H HA -0.081 4.475 4.556 0.000 0.000 0.299 161 H C 1.873 177.202 175.328 0.001 0.000 1.097 161 H CA 1.969 58.016 56.048 -0.003 0.000 1.311 161 H CB -0.016 29.741 29.762 -0.008 0.000 1.377 161 H HN 0.086 nan 8.280 nan 0.000 0.504 162 I N -0.258 120.385 120.570 0.121 0.000 2.163 162 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 162 I C 2.292 178.410 176.117 0.002 0.000 1.081 162 I CA 0.918 62.255 61.300 0.061 0.000 1.353 162 I CB -0.279 37.769 38.000 0.080 0.000 1.054 162 I HN 0.258 nan 8.210 nan 0.000 0.407 163 L N 0.113 121.343 121.223 0.010 0.000 2.051 163 L HA -0.270 4.069 4.340 -0.000 0.000 0.214 163 L C 2.529 179.385 176.870 -0.024 0.000 1.076 163 L CA 1.445 56.285 54.840 -0.001 0.000 0.758 163 L CB -0.507 41.555 42.059 0.006 0.000 0.890 163 L HN 0.220 nan 8.230 nan 0.000 0.433 164 S N -1.143 114.527 115.700 -0.050 0.000 2.489 164 S HA -0.045 4.424 4.470 -0.000 0.000 0.228 164 S C 1.837 176.385 174.600 -0.086 0.000 0.995 164 S CA 0.718 58.877 58.200 -0.069 0.000 0.934 164 S CB -0.043 63.105 63.200 -0.086 0.000 0.771 164 S HN 0.346 nan 8.310 nan 0.000 0.522 165 R N -0.025 120.414 120.500 -0.101 0.000 2.334 165 R HA 0.327 4.667 4.340 -0.000 0.000 0.212 165 R C -0.061 176.216 176.300 -0.038 0.000 0.897 165 R CA -0.041 56.006 56.100 -0.088 0.000 1.056 165 R CB 0.216 30.440 30.300 -0.127 0.000 1.046 165 R HN 0.277 nan 8.270 nan 0.000 0.513 166 L N 1.425 122.634 121.223 -0.023 0.000 2.439 166 L HA 0.169 4.509 4.340 -0.000 0.000 0.261 166 L C 0.403 177.269 176.870 -0.007 0.000 1.153 166 L CA -0.271 54.566 54.840 -0.005 0.000 0.808 166 L CB 0.740 42.801 42.059 0.004 0.000 1.126 166 L HN 0.221 nan 8.230 nan 0.000 0.460 167 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 167 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 167 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 167 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481