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 3km2_1_W DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 2.956 117.513 114.554 0.005 0.000 2.806 2 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 2 T C -0.088 174.615 174.700 0.005 0.000 0.966 2 T CA -0.142 61.961 62.100 0.005 0.000 1.060 2 T CB 0.607 69.478 68.868 0.005 0.000 0.927 2 T HN 0.425 nan 8.240 nan 0.000 0.485 3 K N 3.619 124.022 120.400 0.006 0.000 2.164 3 K HA 0.602 4.922 4.320 -0.000 0.000 0.258 3 K C -0.551 176.052 176.600 0.005 0.000 0.951 3 K CA -0.878 55.412 56.287 0.005 0.000 0.844 3 K CB 2.129 34.632 32.500 0.005 0.000 1.099 3 K HN 0.434 nan 8.250 nan 0.000 0.435 4 K N 0.554 120.956 120.400 0.003 0.000 2.422 4 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 4 K C -1.312 175.289 176.600 0.002 0.000 0.933 4 K CA -0.712 55.578 56.287 0.004 0.000 0.798 4 K CB 2.418 34.920 32.500 0.004 0.000 1.238 4 K HN 0.808 nan 8.250 nan 0.000 0.428 5 A N 1.308 124.130 122.820 0.003 0.000 2.566 5 A HA 0.840 5.160 4.320 -0.000 0.000 0.292 5 A C -1.684 175.903 177.584 0.005 0.000 1.112 5 A CA -0.701 51.336 52.037 0.001 0.000 0.707 5 A CB 1.950 20.947 19.000 -0.005 0.000 1.302 5 A HN 0.417 nan 8.150 nan 0.000 0.409 6 V N -0.881 119.035 119.914 0.004 0.000 3.159 6 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 6 V C -0.941 175.158 176.094 0.007 0.000 1.190 6 V CA 0.123 62.428 62.300 0.009 0.000 1.037 6 V CB 2.130 33.956 31.823 0.005 0.000 1.060 6 V HN 2.230 nan 8.190 nan 0.000 0.437 7 A N 3.486 126.315 122.820 0.015 0.000 2.427 7 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 7 A C -1.550 176.043 177.584 0.014 0.000 1.036 7 A CA -0.446 51.599 52.037 0.013 0.000 0.701 7 A CB 1.961 20.974 19.000 0.021 0.000 1.250 7 A HN 1.070 nan 8.150 nan 0.000 0.412 8 V N 3.405 123.322 119.914 0.005 0.000 2.347 8 V HA 0.324 4.443 4.120 -0.000 0.000 0.280 8 V C -0.685 175.408 176.094 -0.001 0.000 1.021 8 V CA -0.409 61.892 62.300 0.002 0.000 0.847 8 V CB 0.968 32.789 31.823 -0.004 0.000 0.990 8 V HN 0.716 nan 8.190 nan 0.000 0.444 9 L N 6.864 128.089 121.223 0.003 0.000 2.281 9 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 9 L C 0.306 177.167 176.870 -0.015 0.000 1.074 9 L CA 0.560 55.398 54.840 -0.003 0.000 0.817 9 L CB 0.485 42.553 42.059 0.015 0.000 1.168 9 L HN 0.585 nan 8.230 nan 0.000 0.434 10 K N 1.570 121.957 120.400 -0.022 0.000 2.509 10 K HA 0.926 5.246 4.320 -0.000 0.000 0.266 10 K C -0.452 176.132 176.600 -0.028 0.000 0.987 10 K CA -1.021 55.252 56.287 -0.023 0.000 0.868 10 K CB 2.791 35.280 32.500 -0.018 0.000 1.421 10 K HN 0.668 nan 8.250 nan 0.000 0.444 11 G N 0.198 108.984 108.800 -0.024 0.000 2.428 11 G HA2 0.074 4.034 3.960 -0.000 0.000 0.304 11 G HA3 0.074 4.034 3.960 -0.000 0.000 0.304 11 G C -1.418 173.472 174.900 -0.017 0.000 1.303 11 G CA -0.736 44.349 45.100 -0.025 0.000 0.825 11 G HN 0.405 nan 8.290 nan 0.000 0.484 12 N N 1.326 120.018 118.700 -0.013 0.000 3.193 12 N HA 0.392 5.132 4.740 -0.000 0.000 0.312 12 N C 0.335 175.843 175.510 -0.003 0.000 1.261 12 N CA 0.713 53.760 53.050 -0.006 0.000 1.208 12 N CB -0.055 38.430 38.487 -0.002 0.000 1.471 12 N HN 0.857 nan 8.380 nan 0.000 0.548 13 S N -0.761 114.935 115.700 -0.006 0.000 3.178 13 S HA 0.248 4.718 4.470 -0.000 0.000 0.300 13 S C -0.294 174.301 174.600 -0.008 0.000 1.242 13 S CA -0.744 57.453 58.200 -0.004 0.000 1.291 13 S CB 0.878 64.078 63.200 -0.001 0.000 1.484 13 S HN 0.097 nan 8.310 nan 0.000 0.468 14 N N 0.285 118.979 118.700 -0.010 0.000 2.282 14 N HA 0.371 5.111 4.740 -0.000 0.000 0.240 14 N C -0.926 174.569 175.510 -0.024 0.000 1.182 14 N CA 0.146 53.187 53.050 -0.014 0.000 0.874 14 N CB 1.039 39.520 38.487 -0.010 0.000 1.126 14 N HN 0.428 nan 8.380 nan 0.000 0.516 15 V N 1.068 120.964 119.914 -0.029 0.000 2.383 15 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 15 V C 0.257 176.328 176.094 -0.038 0.000 1.036 15 V CA -0.286 61.987 62.300 -0.044 0.000 0.889 15 V CB 1.659 33.449 31.823 -0.056 0.000 0.985 15 V HN 0.065 nan 8.190 nan 0.000 0.459 16 E N 2.054 122.230 120.200 -0.040 0.000 2.392 16 E HA 0.850 5.200 4.350 -0.000 0.000 0.269 16 E C -0.149 176.429 176.600 -0.036 0.000 0.924 16 E CA -0.576 55.805 56.400 -0.032 0.000 0.784 16 E CB 2.669 32.353 29.700 -0.026 0.000 1.292 16 E HN 0.881 nan 8.360 nan 0.000 0.447 17 G N -0.329 108.455 108.800 -0.026 0.000 2.451 17 G HA2 0.468 4.428 3.960 -0.000 0.000 0.292 17 G HA3 0.468 4.428 3.960 -0.000 0.000 0.292 17 G C -1.767 173.126 174.900 -0.012 0.000 1.427 17 G CA -0.511 44.572 45.100 -0.027 0.000 0.792 17 G HN 0.324 nan 8.290 nan 0.000 0.498 18 V N -0.421 119.485 119.914 -0.014 0.000 2.735 18 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 18 V C -0.493 175.606 176.094 0.008 0.000 1.061 18 V CA -0.738 61.561 62.300 -0.001 0.000 0.913 18 V CB 1.839 33.658 31.823 -0.007 0.000 1.005 18 V HN 0.741 nan 8.190 nan 0.000 0.428 19 V N 2.950 122.884 119.914 0.033 0.000 2.577 19 V HA 0.638 4.758 4.120 -0.000 0.000 0.303 19 V C 0.040 176.161 176.094 0.044 0.000 1.042 19 V CA -0.446 61.888 62.300 0.056 0.000 0.872 19 V CB 2.248 34.158 31.823 0.146 0.000 0.998 19 V HN 1.039 nan 8.190 nan 0.000 0.423 20 T N 3.264 117.839 114.554 0.034 0.000 2.855 20 T HA 0.877 5.226 4.350 -0.000 0.000 0.281 20 T C -0.953 173.767 174.700 0.033 0.000 1.007 20 T CA -0.638 61.478 62.100 0.026 0.000 1.009 20 T CB 1.557 70.433 68.868 0.013 0.000 0.983 20 T HN 0.237 nan 8.240 nan 0.000 0.455 21 L N 2.525 123.763 121.223 0.027 0.000 2.381 21 L HA 0.820 5.160 4.340 -0.000 0.000 0.268 21 L C 0.023 176.904 176.870 0.018 0.000 0.997 21 L CA -0.560 54.297 54.840 0.027 0.000 0.818 21 L CB 2.413 44.486 42.059 0.025 0.000 1.310 21 L HN 1.070 nan 8.230 nan 0.000 0.416 22 S N 1.505 117.216 115.700 0.018 0.000 2.533 22 S HA 0.861 5.331 4.470 -0.000 0.000 0.271 22 S C -1.231 173.378 174.600 0.015 0.000 1.143 22 S CA -0.781 57.427 58.200 0.014 0.000 0.891 22 S CB 1.977 65.184 63.200 0.011 0.000 1.105 22 S HN 0.703 nan 8.310 nan 0.000 0.468 23 Q N 0.596 120.404 119.800 0.013 0.000 2.462 23 Q HA 0.719 5.059 4.340 -0.000 0.000 0.285 23 Q C -2.317 173.689 176.000 0.011 0.000 1.035 23 Q CA -0.861 54.951 55.803 0.014 0.000 0.799 23 Q CB 1.602 30.350 28.738 0.017 0.000 1.452 23 Q HN 0.636 nan 8.270 nan 0.000 0.404 24 D N 2.008 122.414 120.400 0.011 0.000 2.471 24 D HA 0.421 5.061 4.640 -0.000 0.000 0.245 24 D C -0.896 175.411 176.300 0.010 0.000 1.116 24 D CA -0.235 53.771 54.000 0.010 0.000 0.853 24 D CB 1.128 41.933 40.800 0.008 0.000 1.123 24 D HN 0.627 nan 8.370 nan 0.000 0.540 25 D N 1.645 122.051 120.400 0.011 0.000 3.555 25 D HA -0.251 4.389 4.640 -0.000 0.000 0.215 25 D C 0.601 176.909 176.300 0.013 0.000 1.480 25 D CA 0.404 54.411 54.000 0.011 0.000 1.126 25 D CB -0.743 40.063 40.800 0.010 0.000 0.676 25 D HN 0.593 nan 8.370 nan 0.000 0.824 26 D N 1.240 121.648 120.400 0.013 0.000 2.378 26 D HA 0.156 4.795 4.640 -0.000 0.000 0.227 26 D C 1.042 177.351 176.300 0.016 0.000 1.012 26 D CA 1.230 55.239 54.000 0.015 0.000 0.905 26 D CB -0.430 40.378 40.800 0.014 0.000 0.895 26 D HN 0.564 nan 8.370 nan 0.000 0.532 27 G N 0.322 109.131 108.800 0.015 0.000 2.732 27 G HA2 0.201 4.161 3.960 -0.000 0.000 0.244 27 G HA3 0.201 4.161 3.960 -0.000 0.000 0.244 27 G C -2.225 172.686 174.900 0.019 0.000 1.226 27 G CA -0.917 44.192 45.100 0.015 0.000 0.860 27 G HN 0.164 nan 8.290 nan 0.000 0.583 28 P HA 0.217 nan 4.420 nan 0.000 0.272 28 P C -0.070 177.245 177.300 0.024 0.000 1.240 28 P CA -0.023 63.091 63.100 0.023 0.000 0.791 28 P CB 0.618 32.331 31.700 0.021 0.000 0.978 29 T N 1.206 115.778 114.554 0.030 0.000 2.767 29 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 29 T C -0.114 174.607 174.700 0.034 0.000 0.973 29 T CA -0.300 61.818 62.100 0.031 0.000 0.996 29 T CB 0.049 68.939 68.868 0.035 0.000 0.927 29 T HN 0.206 nan 8.240 nan 0.000 0.456 30 T N 3.174 117.746 114.554 0.030 0.000 2.771 30 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 30 T C -0.122 174.601 174.700 0.038 0.000 0.954 30 T CA -0.509 61.609 62.100 0.030 0.000 1.045 30 T CB 0.795 69.676 68.868 0.021 0.000 0.917 30 T HN 0.320 nan 8.240 nan 0.000 0.484 31 V N 5.188 125.131 119.914 0.049 0.000 2.407 31 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 31 V C -0.274 175.845 176.094 0.042 0.000 1.018 31 V CA -1.056 61.285 62.300 0.067 0.000 0.842 31 V CB 1.346 33.244 31.823 0.124 0.000 0.996 31 V HN 0.802 nan 8.190 nan 0.000 0.426 32 N N 4.101 122.817 118.700 0.026 0.000 2.437 32 N HA 0.486 5.226 4.740 -0.000 0.000 0.259 32 N C -0.788 174.708 175.510 -0.023 0.000 0.983 32 N CA -0.208 52.839 53.050 -0.005 0.000 0.937 32 N CB 2.455 40.939 38.487 -0.005 0.000 1.122 32 N HN 0.364 nan 8.380 nan 0.000 0.499 33 V N 2.466 122.332 119.914 -0.079 0.000 2.513 33 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 33 V C 0.293 176.310 176.094 -0.129 0.000 1.035 33 V CA -0.762 61.451 62.300 -0.145 0.000 0.889 33 V CB 2.075 33.677 31.823 -0.369 0.000 0.988 33 V HN 0.582 nan 8.190 nan 0.000 0.440 34 R N 4.496 124.932 120.500 -0.106 0.000 2.518 34 R HA 0.656 4.996 4.340 -0.000 0.000 0.296 34 R C -1.963 174.283 176.300 -0.090 0.000 1.080 34 R CA -0.399 55.645 56.100 -0.093 0.000 0.922 34 R CB 1.267 31.531 30.300 -0.060 0.000 1.184 34 R HN 0.760 nan 8.270 nan 0.000 0.445 35 I N 3.294 123.798 120.570 -0.111 0.000 2.545 35 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 35 I C 0.038 176.098 176.117 -0.096 0.000 1.040 35 I CA -0.809 60.429 61.300 -0.104 0.000 1.068 35 I CB 2.545 40.461 38.000 -0.141 0.000 1.251 35 I HN 0.629 nan 8.210 nan 0.000 0.424 36 T N 0.471 114.979 114.554 -0.077 0.000 2.932 36 T HA 0.684 5.034 4.350 -0.000 0.000 0.289 36 T C 0.674 175.334 174.700 -0.067 0.000 1.039 36 T CA -0.015 62.045 62.100 -0.066 0.000 1.024 36 T CB 1.858 70.698 68.868 -0.046 0.000 1.090 36 T HN 1.089 nan 8.240 nan 0.000 0.496 37 G N 0.672 109.437 108.800 -0.057 0.000 2.157 37 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 37 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 37 G C -0.043 174.821 174.900 -0.060 0.000 0.979 37 G CA 0.097 45.168 45.100 -0.047 0.000 0.650 37 G HN 0.890 nan 8.290 nan 0.000 0.529 38 L N 0.767 121.927 121.223 -0.106 0.000 2.436 38 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 38 L C 1.320 178.176 176.870 -0.023 0.000 1.168 38 L CA -0.224 54.513 54.840 -0.171 0.000 0.815 38 L CB 0.950 42.773 42.059 -0.393 0.000 1.109 38 L HN 0.337 nan 8.230 nan 0.000 0.462 39 A N 3.562 126.445 122.820 0.105 0.000 2.440 39 A HA 0.430 4.750 4.320 -0.000 0.000 0.251 39 A C -2.265 175.456 177.584 0.228 0.000 1.089 39 A CA -1.164 50.972 52.037 0.165 0.000 0.779 39 A CB -0.414 18.694 19.000 0.179 0.000 1.022 39 A HN 0.411 nan 8.150 nan 0.000 0.492 40 P HA 0.411 nan 4.420 nan 0.000 0.266 40 P C 0.689 178.050 177.300 0.103 0.000 1.195 40 P CA 1.459 64.617 63.100 0.097 0.000 0.768 40 P CB 0.702 32.432 31.700 0.050 0.000 0.838 41 G N 0.854 109.712 108.800 0.096 0.000 2.316 41 G HA2 0.074 4.034 3.960 -0.000 0.000 0.349 41 G HA3 0.074 4.034 3.960 -0.000 0.000 0.349 41 G C -1.901 173.024 174.900 0.041 0.000 1.274 41 G CA -0.956 44.164 45.100 0.033 0.000 1.018 41 G HN 0.462 nan 8.290 nan 0.000 0.486 42 L N 1.440 122.625 121.223 -0.063 0.000 2.375 42 L HA 0.687 5.026 4.340 -0.000 0.000 0.271 42 L C 0.333 177.072 176.870 -0.218 0.000 1.107 42 L CA -0.276 54.540 54.840 -0.041 0.000 0.806 42 L CB 1.261 43.307 42.059 -0.022 0.000 1.146 42 L HN 0.623 nan 8.230 nan 0.000 0.447 43 H N 1.126 120.220 119.070 0.040 0.000 2.759 43 H HA 0.359 4.915 4.556 -0.000 0.000 0.354 43 H C -0.165 175.214 175.328 0.084 0.000 1.074 43 H CA -0.756 55.333 56.048 0.068 0.000 1.226 43 H CB 1.938 31.733 29.762 0.054 0.000 1.648 43 H HN 0.729 nan 8.280 nan 0.000 0.529 44 G N 1.618 110.549 108.800 0.218 0.000 2.398 44 G HA2 0.242 4.202 3.960 -0.000 0.000 0.246 44 G HA3 0.242 4.202 3.960 -0.000 0.000 0.246 44 G C -1.015 173.928 174.900 0.072 0.000 1.289 44 G CA 0.068 45.222 45.100 0.090 0.000 0.869 44 G HN 0.380 nan 8.290 nan 0.000 0.543 45 F N 2.890 122.562 119.950 -0.464 0.000 2.659 45 F HA 0.485 5.012 4.527 -0.000 0.000 0.342 45 F C -0.532 175.026 175.800 -0.403 0.000 1.168 45 F CA -0.957 56.868 58.000 -0.291 0.000 1.003 45 F CB 1.058 39.990 39.000 -0.113 0.000 1.267 45 F HN 0.613 nan 8.300 nan 0.000 0.463 46 H N 4.352 123.299 119.070 -0.205 0.000 2.797 46 H HA 0.551 5.107 4.556 -0.000 0.000 0.372 46 H C -1.374 173.819 175.328 -0.224 0.000 1.168 46 H CA -1.187 54.709 56.048 -0.253 0.000 1.163 46 H CB 2.528 32.044 29.762 -0.410 0.000 1.778 46 H HN 0.646 nan 8.280 nan 0.000 0.551 47 L N 3.119 124.319 121.223 -0.038 0.000 2.257 47 L HA 0.267 4.607 4.340 -0.000 0.000 0.290 47 L C -0.391 176.551 176.870 0.120 0.000 1.044 47 L CA -0.251 54.589 54.840 0.000 0.000 0.810 47 L CB -0.070 41.970 42.059 -0.031 0.000 1.193 47 L HN 0.641 nan 8.230 nan 0.000 0.425 48 H N 2.809 121.874 119.070 -0.008 0.000 2.499 48 H HA 0.094 4.650 4.556 -0.000 0.000 0.352 48 H C 0.088 175.388 175.328 -0.047 0.000 1.237 48 H CA -0.476 55.600 56.048 0.047 0.000 1.343 48 H CB 1.676 31.483 29.762 0.075 0.000 1.578 48 H HN 0.670 nan 8.280 nan 0.000 0.577 49 E N 0.534 120.730 120.200 -0.007 0.000 2.072 49 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 49 E C -0.485 175.850 176.600 -0.441 0.000 0.985 49 E CA 1.164 57.385 56.400 -0.299 0.000 0.801 49 E CB 0.327 29.596 29.700 -0.717 0.000 0.750 49 E HN 0.321 nan 8.360 nan 0.000 0.452 50 Y N -1.735 118.607 120.300 0.070 0.000 2.468 50 Y HA 0.455 5.005 4.550 0.000 0.000 0.342 50 Y C 0.881 176.782 175.900 0.002 0.000 1.021 50 Y CA -0.899 57.217 58.100 0.026 0.000 1.079 50 Y CB 1.885 40.366 38.460 0.035 0.000 1.226 50 Y HN -0.124 nan 8.280 nan 0.000 0.460 51 G N 0.641 109.533 108.800 0.154 0.000 3.379 51 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.253 51 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.253 51 G C -0.404 174.532 174.900 0.059 0.000 1.262 51 G CA -0.103 45.037 45.100 0.066 0.000 0.959 51 G HN 0.489 nan 8.290 nan 0.000 0.524 52 D N 0.919 121.373 120.400 0.090 0.000 2.280 52 D HA 0.233 4.873 4.640 -0.000 0.000 0.243 52 D C 1.060 177.376 176.300 0.027 0.000 1.129 52 D CA -0.167 53.856 54.000 0.039 0.000 0.848 52 D CB 1.272 42.080 40.800 0.013 0.000 1.107 52 D HN 0.077 nan 8.370 nan 0.000 0.471 53 T N -0.318 114.240 114.554 0.007 0.000 3.228 53 T HA 0.063 4.412 4.350 -0.000 0.000 0.278 53 T C 1.566 176.263 174.700 -0.004 0.000 1.014 53 T CA 0.054 62.154 62.100 -0.001 0.000 0.904 53 T CB -0.074 68.789 68.868 -0.008 0.000 1.110 53 T HN 0.360 nan 8.240 nan 0.000 0.541 54 T N 0.864 115.415 114.554 -0.005 0.000 2.569 54 T HA -0.171 4.179 4.350 -0.000 0.000 0.263 54 T C 1.293 175.989 174.700 -0.005 0.000 1.074 54 T CA 1.411 63.507 62.100 -0.008 0.000 1.176 54 T CB -0.806 68.054 68.868 -0.013 0.000 0.863 54 T HN 0.413 nan 8.240 nan 0.000 0.410 55 N N 2.307 121.005 118.700 -0.003 0.000 3.303 55 N HA 0.374 5.114 4.740 -0.000 0.000 0.304 55 N C 0.840 176.351 175.510 0.002 0.000 1.302 55 N CA 0.808 53.858 53.050 0.001 0.000 1.213 55 N CB -0.757 37.733 38.487 0.004 0.000 1.481 55 N HN 0.823 nan 8.380 nan 0.000 0.546 56 G N 0.635 109.433 108.800 -0.003 0.000 2.566 56 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.280 56 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.280 56 G C 1.006 175.897 174.900 -0.015 0.000 1.225 56 G CA 0.146 45.241 45.100 -0.008 0.000 0.966 56 G HN 0.494 nan 8.290 nan 0.000 0.560 57 c N 0.999 119.584 118.600 -0.025 0.000 2.539 57 c HA 0.241 4.811 4.570 -0.000 0.000 0.268 57 c C 3.000 177.071 174.090 -0.031 0.000 1.395 57 c CA 1.343 57.641 56.329 -0.052 0.000 1.757 57 c CB -1.061 41.397 42.510 -0.088 0.000 1.851 57 c HN 0.533 nan 8.230 nan 0.000 0.545 58 M N 0.942 120.545 119.600 0.006 0.000 2.319 58 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 58 M C 2.059 178.397 176.300 0.063 0.000 1.068 58 M CA 1.289 56.612 55.300 0.039 0.000 1.118 58 M CB -1.254 31.369 32.600 0.038 0.000 1.395 58 M HN 0.327 nan 8.290 nan 0.000 0.435 59 S N 0.072 115.801 115.700 0.047 0.000 2.555 59 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 59 S C 1.754 176.432 174.600 0.131 0.000 0.978 59 S CA 1.260 59.497 58.200 0.063 0.000 0.934 59 S CB -0.850 62.365 63.200 0.026 0.000 0.766 59 S HN 0.646 nan 8.310 nan 0.000 0.533 60 T N -0.814 113.816 114.554 0.127 0.000 3.118 60 T HA 0.440 4.790 4.350 -0.000 0.000 0.260 60 T C 1.274 176.159 174.700 0.308 0.000 1.139 60 T CA 0.439 62.648 62.100 0.183 0.000 1.085 60 T CB -0.540 68.353 68.868 0.041 0.000 0.934 60 T HN 0.678 nan 8.240 nan 0.000 0.518 61 G N 1.294 110.282 108.800 0.313 0.000 2.584 61 G HA2 0.203 4.163 3.960 -0.000 0.000 0.229 61 G HA3 0.203 4.163 3.960 -0.000 0.000 0.229 61 G C 0.089 175.154 174.900 0.274 0.000 1.320 61 G CA -0.283 45.002 45.100 0.308 0.000 0.891 61 G HN 1.134 nan 8.290 nan 0.000 0.573 62 A N -1.172 121.695 122.820 0.077 0.000 2.274 62 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 62 A C 0.453 177.907 177.584 -0.216 0.000 1.191 62 A CA 0.223 52.201 52.037 -0.098 0.000 0.889 62 A CB 0.093 18.972 19.000 -0.203 0.000 1.294 62 A HN 1.041 nan 8.150 nan 0.000 0.506 63 H N -0.723 118.042 119.070 -0.508 0.000 2.964 63 H HA 0.083 4.639 4.556 -0.000 0.000 0.328 63 H C -0.463 174.690 175.328 -0.293 0.000 1.030 63 H CA -0.284 55.477 56.048 -0.480 0.000 1.445 63 H CB 0.217 29.764 29.762 -0.360 0.000 1.449 63 H HN 0.484 nan 8.280 nan 0.000 0.581 64 F N 3.762 123.614 119.950 -0.163 0.000 2.549 64 F HA -0.122 4.405 4.527 -0.000 0.000 0.400 64 F C 0.321 176.045 175.800 -0.126 0.000 1.011 64 F CA 0.029 57.939 58.000 -0.151 0.000 1.148 64 F CB -0.091 38.852 39.000 -0.094 0.000 0.993 64 F HN 0.515 nan 8.300 nan 0.000 0.540 65 N N 7.602 125.942 118.700 -0.599 0.000 2.687 65 N HA 0.339 5.079 4.740 -0.000 0.000 0.275 65 N C -2.195 173.035 175.510 -0.465 0.000 1.789 65 N CA -1.593 51.170 53.050 -0.479 0.000 0.806 65 N CB 0.579 38.839 38.487 -0.378 0.000 1.256 65 N HN 0.175 nan 8.380 nan 0.000 0.500 66 P HA 0.002 nan 4.420 nan 0.000 0.218 66 P C 0.316 177.489 177.300 -0.210 0.000 1.148 66 P CA 1.073 63.923 63.100 -0.416 0.000 0.822 66 P CB 0.346 31.785 31.700 -0.435 0.000 0.784 67 N N -0.533 118.060 118.700 -0.179 0.000 2.322 67 N HA 0.040 4.779 4.740 -0.000 0.000 0.194 67 N C -0.177 175.296 175.510 -0.062 0.000 1.126 67 N CA 0.072 53.065 53.050 -0.094 0.000 0.845 67 N CB -0.250 38.194 38.487 -0.073 0.000 0.976 67 N HN 0.155 nan 8.380 nan 0.000 0.475 68 K N 0.739 121.096 120.400 -0.071 0.000 3.278 68 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 68 K C -0.359 176.245 176.600 0.006 0.000 0.955 68 K CA 0.540 56.805 56.287 -0.036 0.000 0.723 68 K CB -1.590 30.888 32.500 -0.036 0.000 1.382 68 K HN 0.305 nan 8.250 nan 0.000 0.461 69 L N -0.729 120.525 121.223 0.052 0.000 2.391 69 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 69 L C 1.277 178.198 176.870 0.086 0.000 1.035 69 L CA -1.032 53.832 54.840 0.039 0.000 0.877 69 L CB 1.198 43.251 42.059 -0.009 0.000 1.504 69 L HN 0.250 nan 8.230 nan 0.000 0.503 70 T N -3.795 110.735 114.554 -0.039 0.000 2.912 70 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 70 T C -0.282 174.132 174.700 -0.476 0.000 0.989 70 T CA -0.550 61.489 62.100 -0.100 0.000 0.995 70 T CB 1.075 69.914 68.868 -0.047 0.000 1.077 70 T HN 0.490 nan 8.240 nan 0.000 0.531 71 H N -0.670 118.037 119.070 -0.604 0.000 2.871 71 H HA 0.525 5.081 4.556 -0.000 0.000 0.355 71 H C 0.488 175.631 175.328 -0.309 0.000 1.092 71 H CA 1.587 57.255 56.048 -0.633 0.000 1.420 71 H CB -0.088 29.524 29.762 -0.250 0.000 1.400 71 H HN 1.073 nan 8.280 nan 0.000 0.604 72 G N 1.255 109.579 108.800 -0.794 0.000 2.663 72 G HA2 0.579 4.538 3.960 -0.000 0.000 0.299 72 G HA3 0.579 4.538 3.960 -0.000 0.000 0.299 72 G C -1.402 173.228 174.900 -0.451 0.000 1.372 72 G CA -0.400 44.423 45.100 -0.462 0.000 0.781 72 G HN 0.866 nan 8.290 nan 0.000 0.491 73 A N -0.287 122.406 122.820 -0.212 0.000 2.271 73 A HA 0.762 5.082 4.320 -0.000 0.000 0.288 73 A C -1.266 176.265 177.584 -0.088 0.000 1.094 73 A CA -1.111 50.856 52.037 -0.116 0.000 0.828 73 A CB 0.730 19.699 19.000 -0.052 0.000 1.091 73 A HN 0.324 nan 8.150 nan 0.000 0.493 74 P HA -0.081 nan 4.420 nan 0.000 0.216 74 P C 1.310 178.599 177.300 -0.018 0.000 1.150 74 P CA 1.903 64.995 63.100 -0.013 0.000 0.837 74 P CB 0.141 31.854 31.700 0.021 0.000 0.786 75 G N -1.604 107.185 108.800 -0.018 0.000 2.985 75 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 75 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 75 G C 0.223 175.107 174.900 -0.026 0.000 1.165 75 G CA -0.037 45.054 45.100 -0.016 0.000 0.776 75 G HN 0.183 nan 8.290 nan 0.000 0.541 76 D N -0.207 120.167 120.400 -0.043 0.000 2.360 76 D HA 0.238 4.877 4.640 -0.000 0.000 0.242 76 D C 1.229 177.500 176.300 -0.048 0.000 1.184 76 D CA -0.241 53.729 54.000 -0.051 0.000 0.930 76 D CB 1.134 41.888 40.800 -0.076 0.000 1.161 76 D HN -0.031 nan 8.370 nan 0.000 0.447 77 E N -0.029 120.144 120.200 -0.044 0.000 2.086 77 E HA 0.120 4.469 4.350 -0.000 0.000 0.190 77 E C 0.166 176.735 176.600 -0.050 0.000 0.975 77 E CA 0.544 56.921 56.400 -0.039 0.000 0.813 77 E CB 0.145 29.827 29.700 -0.031 0.000 0.768 77 E HN 0.399 nan 8.360 nan 0.000 0.457 78 I N 2.813 123.345 120.570 -0.063 0.000 2.291 78 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 78 I C -0.436 175.602 176.117 -0.131 0.000 1.050 78 I CA -0.270 60.982 61.300 -0.080 0.000 1.245 78 I CB 0.300 38.258 38.000 -0.069 0.000 1.405 78 I HN 0.029 nan 8.210 nan 0.000 0.478 79 R N 2.919 123.333 120.500 -0.143 0.000 2.690 79 R HA 0.462 4.801 4.340 -0.000 0.000 0.269 79 R C -1.266 174.950 176.300 -0.140 0.000 1.037 79 R CA -1.075 54.893 56.100 -0.221 0.000 0.877 79 R CB 0.976 31.173 30.300 -0.172 0.000 1.255 79 R HN 0.375 nan 8.270 nan 0.000 0.467 80 H N 0.086 119.114 119.070 -0.070 0.000 2.771 80 H HA 0.223 4.779 4.556 -0.000 0.000 0.364 80 H C 1.099 176.387 175.328 -0.065 0.000 1.133 80 H CA 0.151 56.161 56.048 -0.064 0.000 1.423 80 H CB 1.440 31.208 29.762 0.010 0.000 1.425 80 H HN 0.814 nan 8.280 nan 0.000 0.606 81 A N 2.643 125.478 122.820 0.026 0.000 1.972 81 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 81 A C 2.348 180.016 177.584 0.140 0.000 1.169 81 A CA 1.532 53.589 52.037 0.034 0.000 0.635 81 A CB -0.758 18.206 19.000 -0.061 0.000 0.810 81 A HN 0.869 nan 8.150 nan 0.000 0.446 82 G N -0.589 108.315 108.800 0.173 0.000 3.088 82 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 82 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 82 G C -0.497 174.449 174.900 0.076 0.000 1.173 82 G CA -0.034 45.155 45.100 0.147 0.000 0.779 82 G HN 0.334 nan 8.290 nan 0.000 0.540 83 D N 0.953 121.403 120.400 0.084 0.000 2.383 83 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 83 D C 1.317 177.677 176.300 0.100 0.000 1.263 83 D CA -0.019 54.032 54.000 0.084 0.000 0.936 83 D CB 1.283 42.038 40.800 -0.075 0.000 1.053 83 D HN 0.124 nan 8.370 nan 0.000 0.507 84 L N 1.178 122.492 121.223 0.151 0.000 2.585 84 L HA 0.225 4.565 4.340 -0.000 0.000 0.226 84 L C 1.526 178.489 176.870 0.155 0.000 1.113 84 L CA 0.057 54.982 54.840 0.141 0.000 0.876 84 L CB -0.227 41.935 42.059 0.172 0.000 1.072 84 L HN 0.575 nan 8.230 nan 0.000 0.468 85 G N 0.670 109.569 108.800 0.165 0.000 2.481 85 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.230 85 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.230 85 G C -0.445 174.530 174.900 0.126 0.000 1.210 85 G CA -0.567 44.616 45.100 0.138 0.000 0.936 85 G HN 0.194 nan 8.290 nan 0.000 0.583 86 N N -0.084 118.677 118.700 0.101 0.000 2.430 86 N HA 0.659 5.399 4.740 -0.000 0.000 0.298 86 N C -0.974 174.572 175.510 0.059 0.000 1.130 86 N CA -0.409 52.694 53.050 0.089 0.000 0.894 86 N CB 1.865 40.395 38.487 0.072 0.000 1.209 86 N HN 0.394 nan 8.380 nan 0.000 0.503 87 I N 1.320 121.921 120.570 0.050 0.000 2.441 87 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 87 I C -0.394 175.741 176.117 0.029 0.000 0.994 87 I CA -0.908 60.372 61.300 -0.032 0.000 1.144 87 I CB 1.719 39.622 38.000 -0.162 0.000 1.314 87 I HN 0.145 nan 8.210 nan 0.000 0.445 88 V N 6.310 126.225 119.914 0.001 0.000 2.394 88 V HA 0.694 4.814 4.120 -0.000 0.000 0.282 88 V C 0.304 176.413 176.094 0.025 0.000 1.031 88 V CA -0.840 61.481 62.300 0.034 0.000 0.881 88 V CB 1.168 33.001 31.823 0.016 0.000 0.982 88 V HN 0.828 nan 8.190 nan 0.000 0.451 89 A N 4.646 127.513 122.820 0.079 0.000 2.260 89 A HA 0.601 4.921 4.320 -0.000 0.000 0.308 89 A C 0.604 178.208 177.584 0.033 0.000 1.254 89 A CA -0.714 51.346 52.037 0.038 0.000 0.874 89 A CB 0.118 19.152 19.000 0.056 0.000 1.153 89 A HN 0.996 nan 8.150 nan 0.000 0.527 90 N N 2.716 121.420 118.700 0.006 0.000 2.228 90 N HA 0.152 4.892 4.740 -0.000 0.000 0.250 90 N C 1.041 176.559 175.510 0.013 0.000 1.249 90 N CA 0.771 53.825 53.050 0.006 0.000 0.884 90 N CB -0.132 38.352 38.487 -0.005 0.000 0.947 90 N HN 0.524 nan 8.380 nan 0.000 0.419 91 A N -2.301 120.524 122.820 0.007 0.000 2.147 91 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 91 A C 0.975 178.562 177.584 0.006 0.000 1.160 91 A CA 0.417 52.460 52.037 0.010 0.000 0.781 91 A CB -0.198 18.806 19.000 0.007 0.000 0.842 91 A HN 0.575 nan 8.150 nan 0.000 0.475 92 D N -0.602 119.798 120.400 -0.000 0.000 2.339 92 D HA 0.229 4.869 4.640 -0.000 0.000 0.217 92 D C 1.208 177.503 176.300 -0.008 0.000 1.050 92 D CA 1.082 55.079 54.000 -0.004 0.000 0.856 92 D CB 0.349 41.144 40.800 -0.009 0.000 0.922 92 D HN 0.540 nan 8.370 nan 0.000 0.518 93 G N 0.500 109.296 108.800 -0.006 0.000 2.132 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.228 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.228 93 G C 0.101 174.976 174.900 -0.042 0.000 1.000 93 G CA 0.035 45.125 45.100 -0.016 0.000 0.693 93 G HN 0.243 nan 8.290 nan 0.000 0.515 94 V N 0.275 120.166 119.914 -0.038 0.000 2.495 94 V HA 0.840 4.960 4.120 -0.000 0.000 0.298 94 V C 0.416 176.474 176.094 -0.060 0.000 1.031 94 V CA -0.220 62.049 62.300 -0.052 0.000 0.871 94 V CB 1.834 33.633 31.823 -0.040 0.000 0.988 94 V HN 1.254 nan 8.190 nan 0.000 0.432 95 A N 4.102 126.869 122.820 -0.088 0.000 2.285 95 A HA 0.752 5.072 4.320 -0.000 0.000 0.310 95 A C -0.406 177.112 177.584 -0.109 0.000 1.266 95 A CA -0.496 51.481 52.037 -0.099 0.000 0.832 95 A CB 0.577 19.496 19.000 -0.136 0.000 1.163 95 A HN 0.826 nan 8.150 nan 0.000 0.499 96 E N 1.035 121.184 120.200 -0.085 0.000 2.176 96 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 96 E C -1.523 175.029 176.600 -0.080 0.000 0.893 96 E CA -0.475 55.875 56.400 -0.083 0.000 0.761 96 E CB 2.313 31.979 29.700 -0.057 0.000 1.133 96 E HN 0.511 nan 8.360 nan 0.000 0.409 97 V N 2.500 122.357 119.914 -0.094 0.000 3.108 97 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 97 V C -1.526 174.527 176.094 -0.067 0.000 1.436 97 V CA -0.365 61.889 62.300 -0.077 0.000 1.001 97 V CB 2.639 34.410 31.823 -0.087 0.000 1.141 97 V HN 0.662 nan 8.190 nan 0.000 0.443 98 T N 6.875 121.407 114.554 -0.037 0.000 2.779 98 T HA 0.703 5.053 4.350 -0.000 0.000 0.280 98 T C -0.571 174.129 174.700 -0.001 0.000 0.987 98 T CA -0.205 61.885 62.100 -0.017 0.000 0.966 98 T CB 0.828 69.691 68.868 -0.009 0.000 0.933 98 T HN 0.552 nan 8.240 nan 0.000 0.442 99 L N 2.702 123.936 121.223 0.018 0.000 2.330 99 L HA 0.838 5.178 4.340 -0.000 0.000 0.271 99 L C -0.586 176.309 176.870 0.042 0.000 1.013 99 L CA -1.283 53.580 54.840 0.039 0.000 0.816 99 L CB 1.812 43.917 42.059 0.075 0.000 1.287 99 L HN 0.268 nan 8.230 nan 0.000 0.435 100 V N 0.509 120.447 119.914 0.039 0.000 2.604 100 V HA 0.507 4.627 4.120 -0.000 0.000 0.305 100 V C -1.229 174.890 176.094 0.041 0.000 1.043 100 V CA -0.369 61.953 62.300 0.036 0.000 0.888 100 V CB 2.154 33.992 31.823 0.025 0.000 0.995 100 V HN 0.775 nan 8.190 nan 0.000 0.429 101 D N 1.942 122.368 120.400 0.043 0.000 2.753 101 D HA 0.422 5.062 4.640 -0.000 0.000 0.224 101 D C 0.400 176.723 176.300 0.039 0.000 1.213 101 D CA -0.468 53.558 54.000 0.043 0.000 0.833 101 D CB 1.908 42.742 40.800 0.057 0.000 1.607 101 D HN 0.316 nan 8.370 nan 0.000 0.463 102 N N 0.426 119.147 118.700 0.035 0.000 2.395 102 N HA -0.017 4.722 4.740 -0.000 0.000 0.175 102 N C 0.494 176.030 175.510 0.043 0.000 1.029 102 N CA 0.727 53.797 53.050 0.032 0.000 0.897 102 N CB 0.309 38.810 38.487 0.023 0.000 0.991 102 N HN 0.509 nan 8.380 nan 0.000 0.441 103 Q N 0.455 120.286 119.800 0.053 0.000 2.246 103 Q HA 0.224 4.563 4.340 -0.000 0.000 0.202 103 Q C 0.179 176.255 176.000 0.126 0.000 0.883 103 Q CA 0.117 55.963 55.803 0.073 0.000 0.952 103 Q CB 0.406 29.177 28.738 0.053 0.000 1.078 103 Q HN 0.422 nan 8.270 nan 0.000 0.493 104 I N -2.461 118.172 120.570 0.103 0.000 2.833 104 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 104 I C -2.858 173.295 176.117 0.059 0.000 1.287 104 I CA -2.607 58.755 61.300 0.104 0.000 1.046 104 I CB 0.614 38.660 38.000 0.076 0.000 1.612 104 I HN -0.277 nan 8.210 nan 0.000 0.585 105 P HA 0.207 nan 4.420 nan 0.000 0.272 105 P C 0.387 177.697 177.300 0.017 0.000 1.240 105 P CA -0.171 62.953 63.100 0.040 0.000 0.791 105 P CB 1.112 32.842 31.700 0.050 0.000 0.978 106 L N -0.713 120.517 121.223 0.011 0.000 2.640 106 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 106 L C 0.604 177.474 176.870 0.000 0.000 1.123 106 L CA 0.301 55.140 54.840 -0.002 0.000 0.900 106 L CB -0.285 41.774 42.059 -0.000 0.000 1.146 106 L HN 0.491 nan 8.230 nan 0.000 0.484 107 T N -3.127 111.433 114.554 0.010 0.000 2.812 107 T HA 0.777 5.127 4.350 -0.000 0.000 0.294 107 T C 0.115 174.828 174.700 0.023 0.000 1.159 107 T CA -0.253 61.855 62.100 0.013 0.000 1.008 107 T CB 2.302 71.178 68.868 0.013 0.000 1.289 107 T HN 0.189 nan 8.240 nan 0.000 0.514 108 G N 1.040 109.854 108.800 0.023 0.000 2.725 108 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 108 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 108 G C -2.224 172.701 174.900 0.041 0.000 1.357 108 G CA -0.229 44.889 45.100 0.031 0.000 0.866 108 G HN 0.762 nan 8.290 nan 0.000 0.548 109 P HA 0.046 nan 4.420 nan 0.000 0.219 109 P C 1.172 178.536 177.300 0.106 0.000 1.150 109 P CA 1.241 64.379 63.100 0.064 0.000 0.814 109 P CB 0.014 31.746 31.700 0.053 0.000 0.787 110 N N -0.982 117.793 118.700 0.125 0.000 2.322 110 N HA 0.036 4.776 4.740 -0.000 0.000 0.216 110 N C 0.066 175.681 175.510 0.175 0.000 1.144 110 N CA 0.123 53.315 53.050 0.236 0.000 0.830 110 N CB -0.526 38.089 38.487 0.213 0.000 1.034 110 N HN -0.001 nan 8.380 nan 0.000 0.484 111 S N 0.248 115.986 115.700 0.063 0.000 2.558 111 S HA 0.026 4.496 4.470 -0.000 0.000 0.288 111 S C 1.362 175.874 174.600 -0.146 0.000 1.318 111 S CA -0.337 57.853 58.200 -0.017 0.000 1.056 111 S CB 0.536 63.727 63.200 -0.014 0.000 0.853 111 S HN 0.204 nan 8.310 nan 0.000 0.505 112 V N 3.607 123.415 119.914 -0.176 0.000 3.542 112 V HA 0.388 4.508 4.120 -0.000 0.000 0.296 112 V C 0.315 176.297 176.094 -0.188 0.000 1.364 112 V CA -0.314 61.802 62.300 -0.306 0.000 1.118 112 V CB -0.194 31.467 31.823 -0.270 0.000 0.972 112 V HN 0.554 nan 8.190 nan 0.000 0.430 113 V N 2.738 122.584 119.914 -0.114 0.000 2.585 113 V HA 0.555 4.675 4.120 -0.000 0.000 0.296 113 V C 1.702 177.751 176.094 -0.075 0.000 1.035 113 V CA 1.354 63.610 62.300 -0.072 0.000 1.084 113 V CB -0.121 31.677 31.823 -0.041 0.000 0.953 113 V HN 0.918 nan 8.190 nan 0.000 0.483 114 G N 4.013 112.779 108.800 -0.058 0.000 2.176 114 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 114 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 114 G C 0.808 175.679 174.900 -0.049 0.000 0.979 114 G CA 0.219 45.295 45.100 -0.039 0.000 0.641 114 G HN 0.517 nan 8.290 nan 0.000 0.530 115 R N 0.519 120.956 120.500 -0.105 0.000 0.606 115 R HA 0.739 5.079 4.340 -0.000 0.000 0.045 115 R C 0.733 176.995 176.300 -0.062 0.000 0.455 115 R CA 0.841 56.860 56.100 -0.134 0.000 2.173 115 R CB -0.819 29.321 30.300 -0.266 0.000 0.492 115 R HN 1.434 nan 8.270 nan 0.000 0.806 116 A N 0.147 122.927 122.820 -0.067 0.000 2.562 116 A HA 0.381 4.701 4.320 -0.000 0.000 0.305 116 A C -1.285 176.263 177.584 -0.060 0.000 1.059 116 A CA -0.668 51.343 52.037 -0.044 0.000 0.835 116 A CB 0.479 19.469 19.000 -0.016 0.000 1.299 116 A HN 0.305 nan 8.150 nan 0.000 0.392 117 L N 2.307 123.476 121.223 -0.091 0.000 2.289 117 L HA 0.709 5.048 4.340 -0.000 0.000 0.285 117 L C -0.523 176.242 176.870 -0.175 0.000 1.049 117 L CA -0.899 53.841 54.840 -0.167 0.000 0.804 117 L CB 1.738 43.712 42.059 -0.142 0.000 1.195 117 L HN 0.505 nan 8.230 nan 0.000 0.428 118 V N 3.921 123.686 119.914 -0.248 0.000 2.588 118 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 118 V C -0.390 175.580 176.094 -0.206 0.000 1.042 118 V CA -0.757 61.366 62.300 -0.296 0.000 0.877 118 V CB 2.359 33.824 31.823 -0.597 0.000 0.996 118 V HN 0.445 nan 8.190 nan 0.000 0.425 119 V N 4.796 124.652 119.914 -0.098 0.000 2.435 119 V HA 0.568 4.688 4.120 -0.000 0.000 0.290 119 V C -0.268 175.779 176.094 -0.078 0.000 1.030 119 V CA -0.149 62.190 62.300 0.065 0.000 0.881 119 V CB 1.199 33.103 31.823 0.135 0.000 0.983 119 V HN 0.916 nan 8.190 nan 0.000 0.445 120 H N 3.792 122.961 119.070 0.166 0.000 2.523 120 H HA 0.319 4.875 4.556 -0.000 0.000 0.345 120 H C 0.611 176.093 175.328 0.257 0.000 1.261 120 H CA 0.039 56.198 56.048 0.186 0.000 1.343 120 H CB 1.888 31.778 29.762 0.213 0.000 1.650 120 H HN 0.825 nan 8.280 nan 0.000 0.591 121 E N 0.856 121.261 120.200 0.342 0.000 2.112 121 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 121 E C -0.162 176.534 176.600 0.161 0.000 0.979 121 E CA 0.498 57.059 56.400 0.269 0.000 0.814 121 E CB 0.387 30.188 29.700 0.169 0.000 0.762 121 E HN 0.359 nan 8.360 nan 0.000 0.460 122 L N 0.664 121.947 121.223 0.100 0.000 2.271 122 L HA 0.376 4.715 4.340 -0.000 0.000 0.265 122 L C 0.231 177.077 176.870 -0.039 0.000 1.013 122 L CA -1.085 53.735 54.840 -0.033 0.000 0.820 122 L CB 1.261 43.316 42.059 -0.005 0.000 1.352 122 L HN -0.022 nan 8.230 nan 0.000 0.443 123 E N 0.957 121.114 120.200 -0.072 0.000 2.384 123 E HA -0.050 4.300 4.350 -0.000 0.000 0.266 123 E C -1.036 175.587 176.600 0.039 0.000 1.012 123 E CA -0.474 55.910 56.400 -0.025 0.000 0.901 123 E CB 0.850 30.532 29.700 -0.031 0.000 0.967 123 E HN 0.438 nan 8.360 nan 0.000 0.435 124 D N 3.053 123.510 120.400 0.097 0.000 2.348 124 D HA -0.037 4.602 4.640 -0.000 0.000 0.253 124 D C 0.140 176.524 176.300 0.139 0.000 1.161 124 D CA -0.363 53.739 54.000 0.170 0.000 0.876 124 D CB 1.025 42.013 40.800 0.314 0.000 1.160 124 D HN 0.496 nan 8.370 nan 0.000 0.459 125 D N 3.140 123.613 120.400 0.122 0.000 2.328 125 D HA -0.045 4.595 4.640 -0.000 0.000 0.221 125 D C 1.041 177.412 176.300 0.119 0.000 1.072 125 D CA -0.266 53.790 54.000 0.094 0.000 0.850 125 D CB -0.225 40.609 40.800 0.056 0.000 0.922 125 D HN 0.288 nan 8.370 nan 0.000 0.516 126 L N -0.876 120.464 121.223 0.195 0.000 4.429 126 L HA -0.170 4.170 4.340 -0.000 0.000 0.422 126 L C 1.672 178.572 176.870 0.049 0.000 1.149 126 L CA 1.032 55.924 54.840 0.087 0.000 0.972 126 L CB -1.870 40.210 42.059 0.035 0.000 2.059 126 L HN 0.494 nan 8.230 nan 0.000 0.870 127 G N -2.237 106.667 108.800 0.173 0.000 2.284 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.230 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.230 127 G C 0.798 175.732 174.900 0.057 0.000 1.021 127 G CA 0.182 45.347 45.100 0.108 0.000 0.619 127 G HN 0.314 nan 8.290 nan 0.000 0.510 128 K N 1.688 122.115 120.400 0.045 0.000 2.589 128 K HA 0.298 4.618 4.320 -0.000 0.000 0.204 128 K C 1.810 178.434 176.600 0.040 0.000 1.029 128 K CA 0.675 56.981 56.287 0.031 0.000 1.177 128 K CB 0.235 32.747 32.500 0.021 0.000 0.902 128 K HN 0.498 nan 8.250 nan 0.000 0.501 129 G N 0.728 109.561 108.800 0.055 0.000 2.939 129 G HA2 0.096 4.056 3.960 -0.000 0.000 0.210 129 G HA3 0.096 4.056 3.960 -0.000 0.000 0.210 129 G C 0.908 175.852 174.900 0.074 0.000 1.160 129 G CA 0.087 45.225 45.100 0.064 0.000 0.770 129 G HN 0.367 nan 8.290 nan 0.000 0.543 130 G N 0.151 108.988 108.800 0.063 0.000 2.421 130 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.300 130 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.300 130 G C 0.030 174.974 174.900 0.074 0.000 0.974 130 G CA 0.963 46.094 45.100 0.052 0.000 1.062 130 G HN 0.894 nan 8.290 nan 0.000 0.514 131 H N -1.822 117.245 119.070 -0.004 0.000 2.651 131 H HA 0.538 5.094 4.556 -0.000 0.000 0.353 131 H C 1.281 176.600 175.328 -0.015 0.000 1.178 131 H CA -0.231 55.811 56.048 -0.009 0.000 1.224 131 H CB 1.193 30.949 29.762 -0.011 0.000 1.702 131 H HN 0.105 nan 8.280 nan 0.000 0.550 132 E N 2.033 122.433 120.200 0.334 0.000 2.153 132 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 132 E C 1.121 177.821 176.600 0.166 0.000 0.988 132 E CA 1.078 57.602 56.400 0.206 0.000 0.811 132 E CB 0.119 29.898 29.700 0.133 0.000 0.746 132 E HN 0.686 nan 8.360 nan 0.000 0.466 133 L N 0.163 121.495 121.223 0.181 0.000 2.341 133 L HA -0.018 4.322 4.340 -0.000 0.000 0.214 133 L C 2.458 179.250 176.870 -0.131 0.000 1.115 133 L CA 0.155 54.938 54.840 -0.096 0.000 0.820 133 L CB -0.041 41.834 42.059 -0.308 0.000 0.944 133 L HN 0.060 nan 8.230 nan 0.000 0.452 134 S N 0.364 116.037 115.700 -0.045 0.000 2.407 134 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 134 S C 1.305 175.905 174.600 0.001 0.000 1.036 134 S CA 1.194 59.385 58.200 -0.015 0.000 1.013 134 S CB -0.163 63.073 63.200 0.060 0.000 0.820 134 S HN 0.330 nan 8.310 nan 0.000 0.476 135 L N 1.466 122.688 121.223 -0.001 0.000 3.096 135 L HA 0.297 4.637 4.340 -0.000 0.000 0.247 135 L C 0.786 177.658 176.870 0.004 0.000 1.321 135 L CA -0.012 54.839 54.840 0.019 0.000 1.044 135 L CB 0.084 42.154 42.059 0.018 0.000 1.434 135 L HN 0.327 nan 8.230 nan 0.000 0.533 136 T N -6.845 107.665 114.554 -0.073 0.000 3.339 136 T HA 0.002 4.352 4.350 -0.000 0.000 0.280 136 T C 0.878 175.366 174.700 -0.354 0.000 0.857 136 T CA 0.583 62.615 62.100 -0.113 0.000 0.838 136 T CB 0.432 69.232 68.868 -0.112 0.000 1.241 136 T HN 0.220 nan 8.240 nan 0.000 0.713 137 T N -2.605 111.612 114.554 -0.561 0.000 3.408 137 T HA 0.421 4.771 4.350 -0.000 0.000 0.274 137 T C 1.778 175.865 174.700 -1.021 0.000 0.839 137 T CA 1.072 62.660 62.100 -0.854 0.000 0.881 137 T CB -0.177 68.354 68.868 -0.562 0.000 1.210 137 T HN 1.644 nan 8.240 nan 0.000 0.644 138 G N 2.417 110.749 108.800 -0.780 0.000 2.184 138 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 138 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 138 G C 0.182 174.963 174.900 -0.199 0.000 0.995 138 G CA 0.406 45.258 45.100 -0.413 0.000 0.651 138 G HN 1.346 nan 8.290 nan 0.000 0.511 139 N N -1.146 117.395 118.700 -0.266 0.000 2.738 139 N HA -0.173 4.566 4.740 -0.000 0.000 0.249 139 N C 1.187 176.614 175.510 -0.140 0.000 1.047 139 N CA 0.890 53.789 53.050 -0.252 0.000 0.707 139 N CB -1.067 37.219 38.487 -0.335 0.000 0.937 139 N HN 1.511 nan 8.380 nan 0.000 0.545 140 A N 0.607 123.354 122.820 -0.123 0.000 2.275 140 A HA 0.507 4.827 4.320 -0.000 0.000 0.212 140 A C 1.416 179.018 177.584 0.031 0.000 1.201 140 A CA 1.392 53.407 52.037 -0.037 0.000 0.843 140 A CB -0.089 18.881 19.000 -0.049 0.000 0.873 140 A HN 1.268 nan 8.150 nan 0.000 0.492 141 G N -1.295 107.510 108.800 0.008 0.000 2.632 141 G HA2 0.217 4.177 3.960 -0.000 0.000 0.224 141 G HA3 0.217 4.177 3.960 -0.000 0.000 0.224 141 G C 0.567 175.572 174.900 0.175 0.000 1.341 141 G CA -0.314 44.830 45.100 0.072 0.000 0.880 141 G HN 1.427 nan 8.290 nan 0.000 0.566 142 G N -0.716 108.178 108.800 0.157 0.000 2.716 142 G HA2 0.485 4.445 3.960 -0.000 0.000 0.251 142 G HA3 0.485 4.445 3.960 -0.000 0.000 0.251 142 G C 0.237 175.267 174.900 0.217 0.000 1.224 142 G CA 0.036 45.234 45.100 0.163 0.000 0.891 142 G HN 0.761 nan 8.290 nan 0.000 0.561 143 R N 0.357 120.920 120.500 0.106 0.000 2.229 143 R HA 0.304 4.643 4.340 -0.000 0.000 0.332 143 R C 0.981 177.258 176.300 -0.038 0.000 0.989 143 R CA -0.517 55.560 56.100 -0.038 0.000 0.842 143 R CB 1.378 31.619 30.300 -0.099 0.000 1.119 143 R HN 0.387 nan 8.270 nan 0.000 0.456 144 L N 1.469 122.664 121.223 -0.047 0.000 2.162 144 L HA 0.227 4.567 4.340 -0.000 0.000 0.205 144 L C 0.656 177.497 176.870 -0.047 0.000 1.086 144 L CA 0.589 55.414 54.840 -0.023 0.000 0.778 144 L CB 0.168 42.223 42.059 -0.007 0.000 0.928 144 L HN 0.688 nan 8.230 nan 0.000 0.446 145 A N -1.284 121.490 122.820 -0.077 0.000 2.599 145 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 145 A C -1.241 176.289 177.584 -0.090 0.000 1.055 145 A CA -0.629 51.368 52.037 -0.066 0.000 0.683 145 A CB 0.855 19.829 19.000 -0.043 0.000 1.278 145 A HN 0.201 nan 8.150 nan 0.000 0.412 146 c N -0.677 117.877 118.600 -0.075 0.000 3.318 146 c HA 1.068 5.638 4.570 -0.000 0.000 0.322 146 c C 0.139 174.200 174.090 -0.048 0.000 1.398 146 c CA -0.141 56.137 56.329 -0.084 0.000 1.339 146 c CB 1.240 43.670 42.510 -0.132 0.000 1.668 146 c HN 2.453 nan 8.230 nan 0.000 0.462 147 G N -0.083 108.691 108.800 -0.043 0.000 2.720 147 G HA2 0.626 4.586 3.960 -0.000 0.000 0.295 147 G HA3 0.626 4.586 3.960 -0.000 0.000 0.295 147 G C -1.480 173.403 174.900 -0.027 0.000 1.437 147 G CA -0.516 44.569 45.100 -0.026 0.000 0.886 147 G HN 1.206 nan 8.290 nan 0.000 0.509 148 V N 0.615 120.517 119.914 -0.020 0.000 2.649 148 V HA 0.265 4.385 4.120 -0.000 0.000 0.292 148 V C 0.614 176.695 176.094 -0.020 0.000 1.055 148 V CA -0.576 61.713 62.300 -0.019 0.000 1.023 148 V CB 1.586 33.402 31.823 -0.012 0.000 0.992 148 V HN 0.507 nan 8.190 nan 0.000 0.480 149 V N 4.724 124.620 119.914 -0.031 0.000 2.387 149 V HA 0.475 4.595 4.120 -0.000 0.000 0.260 149 V C 0.898 176.977 176.094 -0.024 0.000 1.054 149 V CA 0.379 62.661 62.300 -0.030 0.000 0.967 149 V CB 0.490 32.283 31.823 -0.050 0.000 1.036 149 V HN 1.037 nan 8.190 nan 0.000 0.481 150 G N 4.485 113.276 108.800 -0.015 0.000 2.489 150 G HA2 0.680 4.640 3.960 -0.000 0.000 0.327 150 G HA3 0.680 4.640 3.960 -0.000 0.000 0.327 150 G C -0.677 174.218 174.900 -0.009 0.000 1.189 150 G CA -1.005 44.088 45.100 -0.012 0.000 0.962 150 G HN 0.585 nan 8.290 nan 0.000 0.486 151 L N 0.811 122.029 121.223 -0.008 0.000 2.426 151 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 151 L C 0.700 177.568 176.870 -0.003 0.000 1.169 151 L CA -0.201 54.636 54.840 -0.005 0.000 0.836 151 L CB 0.887 42.943 42.059 -0.005 0.000 1.112 151 L HN 0.625 nan 8.230 nan 0.000 0.465 152 T N -0.406 114.147 114.554 -0.002 0.000 2.887 152 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 152 T C -2.463 172.237 174.700 -0.000 0.000 1.087 152 T CA -1.459 60.640 62.100 -0.001 0.000 1.009 152 T CB 1.586 70.454 68.868 0.000 0.000 1.203 152 T HN 0.309 nan 8.240 nan 0.000 0.518 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 -0.000 0.000 0.726