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 1to5_1_C DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -3 G C 0.000 174.905 174.900 0.009 0.000 0.946 -3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -2 S N 2.026 117.733 115.700 0.011 0.000 2.422 -2 S HA 0.569 5.040 4.470 0.001 0.000 0.298 -2 S C -0.057 174.553 174.600 0.017 0.000 1.118 -2 S CA -0.709 57.499 58.200 0.013 0.000 1.083 -2 S CB 0.219 63.427 63.200 0.014 0.000 0.971 -2 S HN 0.349 nan 8.310 nan 0.000 0.478 2 K N 1.214 121.665 120.400 0.085 0.000 2.498 2 K HA 0.889 5.210 4.320 0.001 0.000 0.254 2 K C -1.258 175.416 176.600 0.123 0.000 0.933 2 K CA -0.287 56.068 56.287 0.113 0.000 0.806 2 K CB 2.964 35.514 32.500 0.083 0.000 1.301 2 K HN 0.110 nan 8.250 nan 0.000 0.432 3 A N 0.884 123.826 122.820 0.203 0.000 2.606 3 A HA 0.768 5.089 4.320 0.001 0.000 0.293 3 A C -1.635 176.159 177.584 0.350 0.000 1.082 3 A CA -0.751 51.419 52.037 0.222 0.000 0.685 3 A CB 2.012 21.094 19.000 0.137 0.000 1.284 3 A HN 0.390 nan 8.150 nan 0.000 0.408 4 V N -0.101 119.975 119.914 0.270 0.000 3.049 4 V HA 0.745 4.866 4.120 0.001 0.000 0.309 4 V C -1.354 174.873 176.094 0.221 0.000 1.148 4 V CA -0.316 62.118 62.300 0.223 0.000 0.990 4 V CB 1.767 33.653 31.823 0.105 0.000 1.039 4 V HN 1.816 nan 8.190 nan 0.000 0.430 5 C N 5.910 125.323 119.300 0.189 0.000 2.516 5 C HA 0.765 5.226 4.460 0.001 0.000 0.338 5 C C -0.853 174.178 174.990 0.069 0.000 1.132 5 C CA -0.333 58.782 59.018 0.163 0.000 1.310 5 C CB 0.590 28.499 27.740 0.280 0.000 1.898 5 C HN 0.832 nan 8.230 nan 0.000 0.452 6 V N 7.954 127.896 119.914 0.048 0.000 2.364 6 V HA 0.443 4.564 4.120 0.001 0.000 0.272 6 V C 0.161 176.274 176.094 0.033 0.000 1.036 6 V CA 0.017 62.324 62.300 0.013 0.000 0.880 6 V CB 1.236 33.064 31.823 0.008 0.000 0.991 6 V HN 0.901 nan 8.190 nan 0.000 0.460 7 M N 5.478 125.099 119.600 0.034 0.000 2.149 7 M HA 0.572 5.052 4.480 0.001 0.000 0.342 7 M C -0.012 176.324 176.300 0.060 0.000 1.068 7 M CA -0.144 55.203 55.300 0.079 0.000 0.991 7 M CB 1.942 34.654 32.600 0.186 0.000 1.596 7 M HN 0.819 nan 8.290 nan 0.000 0.439 8 T N -0.080 114.497 114.554 0.039 0.000 2.865 8 T HA 0.997 5.348 4.350 0.001 0.000 0.294 8 T C -0.208 174.497 174.700 0.010 0.000 1.119 8 T CA -0.584 61.530 62.100 0.023 0.000 1.007 8 T CB 2.314 71.189 68.868 0.012 0.000 1.225 8 T HN 0.814 nan 8.240 nan 0.000 0.515 9 G N -0.320 108.481 108.800 0.001 0.000 2.677 9 G HA2 0.526 4.487 3.960 0.001 0.000 0.283 9 G HA3 0.526 4.487 3.960 0.001 0.000 0.283 9 G C -0.048 174.848 174.900 -0.007 0.000 1.221 9 G CA 0.020 45.115 45.100 -0.008 0.000 0.851 9 G HN 1.326 nan 8.290 nan 0.000 0.504 10 T N -2.734 111.814 114.554 -0.010 0.000 3.145 10 T HA 0.532 4.883 4.350 0.001 0.000 0.281 10 T C 1.167 175.862 174.700 -0.008 0.000 1.003 10 T CA 1.180 63.276 62.100 -0.007 0.000 0.901 10 T CB 0.933 69.798 68.868 -0.005 0.000 1.112 10 T HN 1.203 nan 8.240 nan 0.000 0.535 11 A N 0.761 123.572 122.820 -0.014 0.000 2.423 11 A HA 0.716 5.037 4.320 0.001 0.000 0.246 11 A C 1.862 179.435 177.584 -0.018 0.000 1.278 11 A CA 0.108 52.135 52.037 -0.016 0.000 0.903 11 A CB -0.953 18.032 19.000 -0.024 0.000 0.997 11 A HN 1.301 nan 8.150 nan 0.000 0.510 12 G N -1.237 107.555 108.800 -0.013 0.000 2.155 12 G HA2 -0.197 3.763 3.960 0.001 0.000 0.257 12 G HA3 -0.197 3.763 3.960 0.001 0.000 0.257 12 G C 0.129 175.020 174.900 -0.015 0.000 0.983 12 G CA 0.397 45.490 45.100 -0.012 0.000 0.676 12 G HN 0.839 nan 8.290 nan 0.000 0.528 13 V N 0.886 120.788 119.914 -0.021 0.000 2.581 13 V HA 0.840 4.961 4.120 0.001 0.000 0.303 13 V C 0.351 176.457 176.094 0.021 0.000 1.041 13 V CA 0.249 62.536 62.300 -0.020 0.000 0.907 13 V CB 1.902 33.678 31.823 -0.077 0.000 0.994 13 V HN 0.761 nan 8.190 nan 0.000 0.442 14 K N 2.556 122.999 120.400 0.071 0.000 2.607 14 K HA 0.895 5.215 4.320 0.001 0.000 0.287 14 K C -0.605 176.067 176.600 0.121 0.000 0.996 14 K CA -0.705 55.634 56.287 0.087 0.000 0.876 14 K CB 2.338 34.852 32.500 0.023 0.000 1.496 14 K HN 1.024 nan 8.250 nan 0.000 0.415 15 G N -0.163 108.625 108.800 -0.019 0.000 2.441 15 G HA2 0.473 4.434 3.960 0.001 0.000 0.294 15 G HA3 0.473 4.434 3.960 0.001 0.000 0.294 15 G C -2.103 172.577 174.900 -0.367 0.000 1.393 15 G CA -0.289 44.581 45.100 -0.384 0.000 0.796 15 G HN 0.693 nan 8.290 nan 0.000 0.494 16 V N -0.450 119.167 119.914 -0.495 0.000 2.760 16 V HA 0.789 4.909 4.120 0.001 0.000 0.309 16 V C -1.051 174.826 176.094 -0.362 0.000 1.077 16 V CA -0.592 61.531 62.300 -0.295 0.000 0.910 16 V CB 1.880 33.598 31.823 -0.176 0.000 1.008 16 V HN 0.946 nan 8.190 nan 0.000 0.424 17 V N 6.333 126.111 119.914 -0.226 0.000 2.604 17 V HA 0.623 4.744 4.120 0.001 0.000 0.305 17 V C -0.330 175.566 176.094 -0.330 0.000 1.043 17 V CA -0.862 61.260 62.300 -0.296 0.000 0.888 17 V CB 1.895 33.603 31.823 -0.192 0.000 0.995 17 V HN 0.903 nan 8.190 nan 0.000 0.429 18 K N 3.734 123.895 120.400 -0.398 0.000 2.324 18 K HA 0.755 5.075 4.320 0.001 0.000 0.253 18 K C -1.653 174.710 176.600 -0.395 0.000 0.932 18 K CA -0.386 55.758 56.287 -0.238 0.000 0.799 18 K CB 2.251 34.732 32.500 -0.031 0.000 1.154 18 K HN 0.482 nan 8.250 nan 0.000 0.425 19 F N 0.396 120.413 119.950 0.110 0.000 2.551 19 F HA 0.426 4.954 4.527 0.002 0.000 0.316 19 F C 0.335 176.200 175.800 0.108 0.000 1.089 19 F CA -0.790 57.282 58.000 0.121 0.000 0.915 19 F CB 2.373 41.430 39.000 0.095 0.000 1.186 19 F HN 0.443 nan 8.300 nan 0.000 0.456 20 T N -0.076 114.668 114.554 0.316 0.000 2.912 20 T HA 0.604 4.955 4.350 0.001 0.000 0.299 20 T C -1.310 173.533 174.700 0.238 0.000 1.052 20 T CA -0.785 61.450 62.100 0.226 0.000 0.996 20 T CB 2.094 71.062 68.868 0.166 0.000 1.070 20 T HN 0.747 nan 8.240 nan 0.000 0.465 21 Q N 1.517 121.419 119.800 0.171 0.000 2.275 21 Q HA 0.284 4.625 4.340 0.001 0.000 0.258 21 Q C 0.206 176.270 176.000 0.106 0.000 0.960 21 Q CA -0.514 55.373 55.803 0.141 0.000 0.801 21 Q CB 1.795 30.594 28.738 0.102 0.000 1.302 21 Q HN 0.856 nan 8.270 nan 0.000 0.433 22 E N 1.094 121.360 120.200 0.110 0.000 2.028 22 E HA -0.066 4.285 4.350 0.001 0.000 0.191 22 E C 0.345 176.978 176.600 0.054 0.000 0.988 22 E CA 1.595 58.042 56.400 0.077 0.000 0.799 22 E CB 0.219 29.967 29.700 0.080 0.000 0.755 22 E HN 0.715 nan 8.360 nan 0.000 0.447 23 T N -1.548 113.036 114.554 0.050 0.000 2.932 23 T HA 0.212 4.563 4.350 0.001 0.000 0.289 23 T C 0.070 174.786 174.700 0.028 0.000 1.039 23 T CA -0.818 61.302 62.100 0.033 0.000 1.024 23 T CB 1.800 70.684 68.868 0.027 0.000 1.090 23 T HN -0.272 nan 8.240 nan 0.000 0.496 24 D N 1.189 121.600 120.400 0.018 0.000 2.190 24 D HA -0.124 4.517 4.640 0.001 0.000 0.200 24 D C 1.411 177.713 176.300 0.003 0.000 0.992 24 D CA 1.928 55.934 54.000 0.011 0.000 0.854 24 D CB -0.147 40.656 40.800 0.004 0.000 0.936 24 D HN 0.824 nan 8.370 nan 0.000 0.462 25 N N -0.872 117.828 118.700 -0.001 0.000 2.234 25 N HA 0.160 4.901 4.740 0.001 0.000 0.227 25 N C 0.508 176.018 175.510 0.000 0.000 1.151 25 N CA -0.244 52.798 53.050 -0.012 0.000 0.865 25 N CB 0.307 38.778 38.487 -0.026 0.000 1.066 25 N HN 0.011 nan 8.380 nan 0.000 0.515 26 G N 0.717 109.525 108.800 0.014 0.000 2.580 26 G HA2 0.431 4.392 3.960 0.001 0.000 0.278 26 G HA3 0.431 4.392 3.960 0.001 0.000 0.278 26 G C -2.422 172.487 174.900 0.016 0.000 1.212 26 G CA -1.248 43.864 45.100 0.020 0.000 0.939 26 G HN 0.138 nan 8.290 nan 0.000 0.513 27 P HA 0.253 nan 4.420 nan 0.000 0.274 27 P C -0.668 176.601 177.300 -0.053 0.000 1.246 27 P CA -0.272 62.802 63.100 -0.042 0.000 0.795 27 P CB 1.396 33.036 31.700 -0.100 0.000 1.006 28 V N 2.389 122.279 119.914 -0.039 0.000 2.459 28 V HA 0.229 4.349 4.120 0.001 0.000 0.295 28 V C 0.432 176.523 176.094 -0.005 0.000 1.029 28 V CA -0.606 61.723 62.300 0.048 0.000 0.874 28 V CB 0.744 32.656 31.823 0.148 0.000 0.985 28 V HN 0.551 nan 8.190 nan 0.000 0.438 29 H N 3.327 122.499 119.070 0.169 0.000 2.604 29 H HA 0.481 5.038 4.556 0.001 0.000 0.306 29 H C -0.673 174.762 175.328 0.178 0.000 1.075 29 H CA -0.176 55.959 56.048 0.146 0.000 1.357 29 H CB 1.874 31.694 29.762 0.096 0.000 1.426 29 H HN 0.398 nan 8.280 nan 0.000 0.470 30 V N 3.987 124.064 119.914 0.272 0.000 2.495 30 V HA 0.164 4.285 4.120 0.001 0.000 0.298 30 V C -0.309 175.923 176.094 0.228 0.000 1.031 30 V CA -0.738 61.684 62.300 0.203 0.000 0.871 30 V CB 1.630 33.663 31.823 0.350 0.000 0.988 30 V HN 0.763 nan 8.190 nan 0.000 0.432 31 H N 2.874 121.945 119.070 0.002 0.000 2.840 31 H HA 0.800 5.357 4.556 0.001 0.000 0.340 31 H C -0.629 174.666 175.328 -0.055 0.000 1.004 31 H CA 0.247 56.306 56.048 0.018 0.000 1.288 31 H CB 1.548 31.296 29.762 -0.023 0.000 1.607 31 H HN 0.989 nan 8.280 nan 0.000 0.522 32 A N 4.177 126.711 122.820 -0.476 0.000 2.454 32 A HA 0.685 5.005 4.320 0.001 0.000 0.302 32 A C -1.083 176.111 177.584 -0.650 0.000 1.079 32 A CA -0.794 50.919 52.037 -0.538 0.000 0.731 32 A CB 1.592 20.372 19.000 -0.367 0.000 1.299 32 A HN 0.779 nan 8.150 nan 0.000 0.413 33 E N 0.233 119.995 120.200 -0.731 0.000 2.275 33 E HA 0.611 4.962 4.350 0.001 0.000 0.270 33 E C -1.839 174.345 176.600 -0.695 0.000 0.882 33 E CA -0.144 55.956 56.400 -0.500 0.000 0.758 33 E CB 2.041 31.558 29.700 -0.305 0.000 1.195 33 E HN 0.498 nan 8.360 nan 0.000 0.419 34 F N 0.667 120.519 119.950 -0.163 0.000 2.620 34 F HA 0.580 5.108 4.527 0.001 0.000 0.320 34 F C 0.062 175.795 175.800 -0.112 0.000 1.069 34 F CA -0.637 57.272 58.000 -0.153 0.000 0.953 34 F CB 2.232 41.107 39.000 -0.208 0.000 1.322 34 F HN 0.374 nan 8.300 nan 0.000 0.479 35 S N -0.611 115.156 115.700 0.113 0.000 2.541 35 S HA 0.641 5.112 4.470 0.001 0.000 0.271 35 S C -0.107 174.502 174.600 0.015 0.000 1.133 35 S CA -0.267 57.956 58.200 0.037 0.000 0.876 35 S CB 1.568 64.774 63.200 0.010 0.000 1.105 35 S HN 1.827 nan 8.310 nan 0.000 0.470 36 G N 0.700 109.497 108.800 -0.006 0.000 2.157 36 G HA2 -0.187 3.773 3.960 0.001 0.000 0.248 36 G HA3 -0.187 3.773 3.960 0.001 0.000 0.248 36 G C -0.213 174.655 174.900 -0.054 0.000 0.979 36 G CA 0.164 45.252 45.100 -0.021 0.000 0.650 36 G HN 0.884 nan 8.290 nan 0.000 0.529 37 L N 0.638 121.810 121.223 -0.086 0.000 2.375 37 L HA 0.428 4.769 4.340 0.001 0.000 0.271 37 L C 1.070 177.917 176.870 -0.040 0.000 1.107 37 L CA -0.912 53.821 54.840 -0.180 0.000 0.806 37 L CB 1.002 42.858 42.059 -0.338 0.000 1.146 37 L HN -0.018 nan 8.230 nan 0.000 0.447 38 K N 2.924 123.347 120.400 0.038 0.000 2.412 38 K HA 0.228 4.548 4.320 0.001 0.000 0.281 38 K C -0.321 176.405 176.600 0.210 0.000 1.027 38 K CA -0.262 56.105 56.287 0.132 0.000 0.989 38 K CB 1.148 33.746 32.500 0.164 0.000 0.935 38 K HN 0.666 nan 8.250 nan 0.000 0.475 39 A N 3.004 125.887 122.820 0.105 0.000 2.587 39 A HA 0.373 4.693 4.320 0.001 0.000 0.235 39 A C 0.760 178.384 177.584 0.067 0.000 1.044 39 A CA 1.144 53.231 52.037 0.082 0.000 0.754 39 A CB -0.650 18.375 19.000 0.042 0.000 0.968 39 A HN 1.060 nan 8.150 nan 0.000 0.509 40 G N 1.778 110.609 108.800 0.052 0.000 2.343 40 G HA2 0.101 4.062 3.960 0.001 0.000 0.562 40 G HA3 0.101 4.062 3.960 0.001 0.000 0.562 40 G C -0.724 174.131 174.900 -0.076 0.000 1.269 40 G CA -0.419 44.660 45.100 -0.036 0.000 1.011 40 G HN 0.862 nan 8.290 nan 0.000 0.498 41 K N 0.451 120.750 120.400 -0.169 0.000 2.144 41 K HA 0.618 4.939 4.320 0.001 0.000 0.270 41 K C -0.690 175.680 176.600 -0.384 0.000 1.005 41 K CA -0.590 55.616 56.287 -0.135 0.000 0.932 41 K CB 0.906 33.379 32.500 -0.046 0.000 1.021 41 K HN 0.555 nan 8.250 nan 0.000 0.462 42 H N 0.252 119.309 119.070 -0.022 0.000 2.782 42 H HA 0.141 4.698 4.556 0.001 0.000 0.347 42 H C -0.020 175.307 175.328 -0.002 0.000 1.038 42 H CA -0.908 55.123 56.048 -0.028 0.000 1.255 42 H CB 1.814 31.499 29.762 -0.128 0.000 1.623 42 H HN 0.890 nan 8.280 nan 0.000 0.525 43 G N 1.797 110.699 108.800 0.170 0.000 2.391 43 G HA2 0.121 4.082 3.960 0.001 0.000 0.234 43 G HA3 0.121 4.082 3.960 0.001 0.000 0.234 43 G C -0.862 174.051 174.900 0.021 0.000 1.284 43 G CA 0.241 45.402 45.100 0.101 0.000 0.873 43 G HN 0.390 nan 8.290 nan 0.000 0.549 44 F N 3.115 122.717 119.950 -0.580 0.000 2.745 44 F HA 0.496 5.024 4.527 0.002 0.000 0.343 44 F C -0.540 174.917 175.800 -0.571 0.000 1.196 44 F CA -1.142 56.566 58.000 -0.486 0.000 1.021 44 F CB 0.897 39.658 39.000 -0.398 0.000 1.297 44 F HN 0.658 nan 8.300 nan 0.000 0.486 45 H N 2.344 121.339 119.070 -0.124 0.000 2.941 45 H HA 0.748 5.305 4.556 0.001 0.000 0.344 45 H C -1.294 173.939 175.328 -0.158 0.000 1.235 45 H CA -1.424 54.478 56.048 -0.244 0.000 1.149 45 H CB 1.689 31.200 29.762 -0.418 0.000 1.885 45 H HN 0.177 nan 8.280 nan 0.000 0.558 46 V N 2.059 121.977 119.914 0.006 0.000 2.350 46 V HA 0.165 4.285 4.120 0.001 0.000 0.276 46 V C -0.026 176.141 176.094 0.122 0.000 1.028 46 V CA -0.494 61.829 62.300 0.040 0.000 0.860 46 V CB 0.243 32.065 31.823 -0.001 0.000 0.990 46 V HN 0.682 nan 8.190 nan 0.000 0.453 47 H N 3.307 122.376 119.070 -0.001 0.000 2.483 47 H HA 0.200 4.757 4.556 0.001 0.000 0.338 47 H C 0.933 176.203 175.328 -0.097 0.000 1.152 47 H CA -0.220 55.839 56.048 0.018 0.000 1.264 47 H CB 2.096 31.894 29.762 0.060 0.000 1.510 47 H HN 0.847 nan 8.280 nan 0.000 0.530 48 E N 2.008 122.138 120.200 -0.118 0.000 2.049 48 E HA -0.164 4.187 4.350 0.001 0.000 0.198 48 E C -0.368 176.010 176.600 -0.369 0.000 1.007 48 E CA 1.232 57.426 56.400 -0.344 0.000 0.809 48 E CB -0.046 29.266 29.700 -0.647 0.000 0.749 48 E HN 0.199 nan 8.360 nan 0.000 0.450 49 F N 0.660 120.637 119.950 0.044 0.000 2.404 49 F HA 0.452 4.979 4.527 0.000 0.000 0.339 49 F C 1.312 177.109 175.800 -0.004 0.000 1.105 49 F CA -0.871 57.134 58.000 0.008 0.000 1.087 49 F CB 1.611 40.625 39.000 0.023 0.000 1.143 49 F HN -0.031 nan 8.300 nan 0.000 0.491 50 G N 0.869 109.770 108.800 0.169 0.000 3.424 50 G HA2 -0.008 3.953 3.960 0.001 0.000 0.263 50 G HA3 -0.008 3.953 3.960 0.001 0.000 0.263 50 G C -0.422 174.524 174.900 0.078 0.000 1.310 50 G CA -0.134 45.011 45.100 0.076 0.000 1.089 50 G HN 0.517 nan 8.290 nan 0.000 0.534 51 D N 0.881 121.354 120.400 0.121 0.000 2.373 51 D HA 0.205 4.846 4.640 0.001 0.000 0.227 51 D C 1.290 177.626 176.300 0.061 0.000 1.091 51 D CA -0.292 53.751 54.000 0.072 0.000 0.840 51 D CB 1.280 42.114 40.800 0.056 0.000 1.060 51 D HN 0.106 nan 8.370 nan 0.000 0.502 52 T N -0.430 114.144 114.554 0.033 0.000 3.145 52 T HA 0.099 4.449 4.350 0.001 0.000 0.255 52 T C 1.077 175.785 174.700 0.013 0.000 1.039 52 T CA -0.364 61.749 62.100 0.021 0.000 0.928 52 T CB -0.260 68.617 68.868 0.014 0.000 1.029 52 T HN 0.366 nan 8.240 nan 0.000 0.554 53 T N 0.448 115.009 114.554 0.012 0.000 2.701 53 T HA 0.211 4.562 4.350 0.001 0.000 0.303 53 T C 0.542 175.247 174.700 0.008 0.000 1.030 53 T CA -0.159 61.945 62.100 0.005 0.000 1.010 53 T CB -0.118 68.749 68.868 -0.002 0.000 1.007 53 T HN 0.296 nan 8.240 nan 0.000 0.532 54 N N 0.468 119.171 118.700 0.005 0.000 2.699 54 N HA -0.154 4.587 4.740 0.001 0.000 0.256 54 N C 0.727 176.242 175.510 0.009 0.000 0.993 54 N CA 2.168 55.222 53.050 0.007 0.000 0.759 54 N CB -1.525 36.967 38.487 0.010 0.000 0.906 54 N HN 1.655 nan 8.380 nan 0.000 0.541 55 G N -0.436 108.366 108.800 0.004 0.000 2.547 55 G HA2 -0.356 3.605 3.960 0.001 0.000 0.271 55 G HA3 -0.356 3.605 3.960 0.001 0.000 0.271 55 G C 0.964 175.862 174.900 -0.004 0.000 1.209 55 G CA 0.219 45.319 45.100 -0.001 0.000 0.959 55 G HN 0.899 nan 8.290 nan 0.000 0.563 56 c N 0.642 119.233 118.600 -0.016 0.000 2.906 56 c HA 0.416 4.986 4.570 0.001 0.000 0.274 56 c C 2.746 176.830 174.090 -0.010 0.000 1.257 56 c CA 1.031 57.338 56.329 -0.036 0.000 1.695 56 c CB -1.042 41.410 42.510 -0.096 0.000 1.958 56 c HN 0.799 nan 8.230 nan 0.000 0.619 57 T N 1.682 116.248 114.554 0.021 0.000 2.821 57 T HA -0.140 4.211 4.350 0.001 0.000 0.267 57 T C 1.975 176.730 174.700 0.092 0.000 1.046 57 T CA 2.110 64.243 62.100 0.055 0.000 1.139 57 T CB -0.250 68.645 68.868 0.045 0.000 0.871 57 T HN 0.738 nan 8.240 nan 0.000 0.454 58 S N 1.516 117.265 115.700 0.080 0.000 2.555 58 S HA 0.202 4.673 4.470 0.001 0.000 0.230 58 S C 2.117 176.847 174.600 0.217 0.000 0.978 58 S CA 0.494 58.760 58.200 0.109 0.000 0.934 58 S CB -0.377 62.854 63.200 0.051 0.000 0.766 58 S HN 0.481 nan 8.310 nan 0.000 0.533 59 A N 1.382 124.315 122.820 0.189 0.000 2.209 59 A HA 0.498 4.819 4.320 0.001 0.000 0.212 59 A C 1.611 179.378 177.584 0.306 0.000 1.158 59 A CA 0.658 52.833 52.037 0.230 0.000 0.742 59 A CB -1.328 17.713 19.000 0.068 0.000 0.790 59 A HN 1.388 nan 8.150 nan 0.000 0.472 60 G N -1.402 107.603 108.800 0.341 0.000 2.598 60 G HA2 0.200 4.160 3.960 0.001 0.000 0.244 60 G HA3 0.200 4.160 3.960 0.001 0.000 0.244 60 G C 0.436 175.451 174.900 0.191 0.000 1.302 60 G CA -0.083 45.159 45.100 0.235 0.000 0.903 60 G HN 1.632 nan 8.290 nan 0.000 0.575 61 A N -1.290 121.508 122.820 -0.037 0.000 2.274 61 A HA 0.746 5.066 4.320 0.001 0.000 0.297 61 A C 0.486 177.893 177.584 -0.295 0.000 1.191 61 A CA 0.224 52.166 52.037 -0.159 0.000 0.889 61 A CB 0.110 18.975 19.000 -0.226 0.000 1.294 61 A HN 0.989 nan 8.150 nan 0.000 0.506 62 H N -0.885 117.839 119.070 -0.576 0.000 2.928 62 H HA 0.093 4.650 4.556 0.001 0.000 0.338 62 H C -0.632 174.492 175.328 -0.340 0.000 1.047 62 H CA -0.225 55.500 56.048 -0.538 0.000 1.435 62 H CB 0.352 29.832 29.762 -0.470 0.000 1.428 62 H HN 0.476 nan 8.280 nan 0.000 0.590 63 F N 3.592 123.406 119.950 -0.226 0.000 2.557 63 F HA -0.045 4.482 4.527 0.001 0.000 0.384 63 F C 0.272 175.941 175.800 -0.219 0.000 1.057 63 F CA -0.409 57.462 58.000 -0.216 0.000 1.169 63 F CB -0.121 38.783 39.000 -0.159 0.000 1.070 63 F HN 0.478 nan 8.300 nan 0.000 0.554 64 N N 8.062 126.441 118.700 -0.536 0.000 2.723 64 N HA 0.318 5.059 4.740 0.001 0.000 0.290 64 N C -2.079 173.120 175.510 -0.518 0.000 1.882 64 N CA -1.719 51.025 53.050 -0.509 0.000 0.851 64 N CB 0.570 38.804 38.487 -0.421 0.000 1.234 64 N HN 0.266 nan 8.380 nan 0.000 0.491 65 P HA -0.061 nan 4.420 nan 0.000 0.223 65 P C 0.754 177.877 177.300 -0.295 0.000 1.151 65 P CA 1.081 63.867 63.100 -0.522 0.000 0.787 65 P CB 0.111 31.413 31.700 -0.662 0.000 0.788 66 T N -4.094 110.278 114.554 -0.304 0.000 3.107 66 T HA 0.116 4.467 4.350 0.001 0.000 0.249 66 T C 0.693 175.335 174.700 -0.095 0.000 1.096 66 T CA -0.316 61.694 62.100 -0.149 0.000 1.012 66 T CB -0.667 68.124 68.868 -0.128 0.000 0.977 66 T HN -0.104 nan 8.240 nan 0.000 0.527 67 K N 1.348 121.682 120.400 -0.110 0.000 3.257 67 K HA -0.128 4.193 4.320 0.001 0.000 0.270 67 K C -0.329 176.263 176.600 -0.013 0.000 0.984 67 K CA 0.603 56.854 56.287 -0.059 0.000 0.739 67 K CB -1.592 30.878 32.500 -0.050 0.000 1.351 67 K HN 0.558 nan 8.250 nan 0.000 0.463 68 Q N 0.252 120.069 119.800 0.029 0.000 2.385 68 Q HA 0.395 4.735 4.340 0.001 0.000 0.262 68 Q C 0.468 176.511 176.000 0.072 0.000 1.050 68 Q CA -0.633 55.184 55.803 0.023 0.000 0.903 68 Q CB 1.175 29.898 28.738 -0.024 0.000 1.325 68 Q HN 0.244 nan 8.270 nan 0.000 0.485 69 E N 0.239 120.412 120.200 -0.044 0.000 2.312 69 E HA 0.124 4.475 4.350 0.001 0.000 0.259 69 E C -0.598 175.720 176.600 -0.471 0.000 1.122 69 E CA -0.432 55.908 56.400 -0.099 0.000 0.922 69 E CB 0.546 30.207 29.700 -0.064 0.000 1.109 69 E HN 0.372 nan 8.360 nan 0.000 0.442 70 H N -0.693 117.988 119.070 -0.649 0.000 2.815 70 H HA 0.341 4.898 4.556 0.001 0.000 0.350 70 H C -0.076 175.053 175.328 -0.332 0.000 1.080 70 H CA 1.104 56.703 56.048 -0.749 0.000 1.433 70 H CB 0.571 30.143 29.762 -0.317 0.000 1.432 70 H HN 0.509 nan 8.280 nan 0.000 0.592 71 G N 1.410 109.677 108.800 -0.888 0.000 2.619 71 G HA2 0.567 4.528 3.960 0.001 0.000 0.305 71 G HA3 0.567 4.528 3.960 0.001 0.000 0.305 71 G C -1.436 173.211 174.900 -0.422 0.000 1.330 71 G CA -0.404 44.413 45.100 -0.471 0.000 0.789 71 G HN 0.865 nan 8.290 nan 0.000 0.487 72 A N -0.247 122.466 122.820 -0.178 0.000 2.286 72 A HA 0.752 5.073 4.320 0.001 0.000 0.286 72 A C -1.264 176.287 177.584 -0.055 0.000 1.097 72 A CA -1.126 50.867 52.037 -0.073 0.000 0.821 72 A CB 0.883 19.874 19.000 -0.014 0.000 1.076 72 A HN 0.303 nan 8.150 nan 0.000 0.490 73 P HA -0.180 nan 4.420 nan 0.000 0.216 73 P C 0.546 177.852 177.300 0.010 0.000 1.150 73 P CA 1.761 64.877 63.100 0.028 0.000 0.843 73 P CB 0.165 31.917 31.700 0.087 0.000 0.787 74 E N -1.248 118.957 120.200 0.008 0.000 2.435 74 E HA -0.011 4.340 4.350 0.001 0.000 0.195 74 E C 0.323 176.915 176.600 -0.012 0.000 1.029 74 E CA 0.372 56.773 56.400 0.002 0.000 0.865 74 E CB -0.581 29.123 29.700 0.007 0.000 0.833 74 E HN 0.342 nan 8.360 nan 0.000 0.510 75 D N 0.064 120.447 120.400 -0.029 0.000 2.362 75 D HA 0.070 4.711 4.640 0.001 0.000 0.242 75 D C 0.693 176.968 176.300 -0.042 0.000 1.132 75 D CA 0.064 54.040 54.000 -0.041 0.000 0.907 75 D CB 1.508 42.269 40.800 -0.066 0.000 1.195 75 D HN -0.118 nan 8.370 nan 0.000 0.429 76 S N 0.429 116.107 115.700 -0.036 0.000 2.406 76 S HA 0.026 4.497 4.470 0.001 0.000 0.228 76 S C 1.140 175.713 174.600 -0.046 0.000 1.020 76 S CA 0.347 58.528 58.200 -0.032 0.000 0.965 76 S CB 0.113 63.298 63.200 -0.024 0.000 0.798 76 S HN 0.398 nan 8.310 nan 0.000 0.488 77 I N 3.389 123.922 120.570 -0.062 0.000 2.306 77 I HA 0.385 4.555 4.170 0.001 0.000 0.288 77 I C -0.020 176.016 176.117 -0.135 0.000 1.036 77 I CA -0.385 60.866 61.300 -0.082 0.000 1.221 77 I CB 0.509 38.464 38.000 -0.074 0.000 1.385 77 I HN 0.221 nan 8.210 nan 0.000 0.472 78 R N 2.983 123.394 120.500 -0.149 0.000 2.712 78 R HA 0.502 4.843 4.340 0.001 0.000 0.272 78 R C -1.367 174.836 176.300 -0.161 0.000 1.032 78 R CA -1.093 54.869 56.100 -0.230 0.000 0.874 78 R CB 1.175 31.370 30.300 -0.174 0.000 1.256 78 R HN 0.378 nan 8.270 nan 0.000 0.468 79 H N -0.255 118.741 119.070 -0.122 0.000 2.562 79 H HA 0.151 4.708 4.556 0.001 0.000 0.352 79 H C 0.997 176.239 175.328 -0.142 0.000 1.125 79 H CA -0.730 55.245 56.048 -0.121 0.000 1.379 79 H CB 1.908 31.649 29.762 -0.034 0.000 1.464 79 H HN 0.276 nan 8.280 nan 0.000 0.563 80 V N 2.562 122.420 119.914 -0.094 0.000 2.392 80 V HA -0.203 3.918 4.120 0.001 0.000 0.249 80 V C 2.252 178.345 176.094 -0.001 0.000 1.059 80 V CA 2.342 64.563 62.300 -0.133 0.000 1.051 80 V CB -0.631 30.963 31.823 -0.382 0.000 0.658 80 V HN 1.070 nan 8.190 nan 0.000 0.455 81 G N -0.693 108.129 108.800 0.038 0.000 2.848 81 G HA2 -0.075 3.886 3.960 0.001 0.000 0.208 81 G HA3 -0.075 3.886 3.960 0.001 0.000 0.208 81 G C 0.175 175.088 174.900 0.021 0.000 1.152 81 G CA -0.090 45.047 45.100 0.063 0.000 0.789 81 G HN 0.453 nan 8.290 nan 0.000 0.531 82 D N 0.775 121.201 120.400 0.044 0.000 2.344 82 D HA 0.193 4.834 4.640 0.001 0.000 0.253 82 D C 1.016 177.370 176.300 0.090 0.000 1.255 82 D CA 0.048 54.095 54.000 0.078 0.000 0.894 82 D CB 1.346 42.108 40.800 -0.063 0.000 1.067 82 D HN 0.106 nan 8.370 nan 0.000 0.492 83 L N 1.558 122.842 121.223 0.102 0.000 2.818 83 L HA 0.250 4.591 4.340 0.001 0.000 0.243 83 L C 1.515 178.547 176.870 0.270 0.000 1.185 83 L CA -0.305 54.619 54.840 0.140 0.000 0.988 83 L CB -0.211 41.819 42.059 -0.049 0.000 1.292 83 L HN 0.563 nan 8.230 nan 0.000 0.519 84 G N 1.340 110.275 108.800 0.226 0.000 2.531 84 G HA2 -0.263 3.697 3.960 0.001 0.000 0.274 84 G HA3 -0.263 3.697 3.960 0.001 0.000 0.274 84 G C -0.153 174.882 174.900 0.226 0.000 1.159 84 G CA -0.319 44.926 45.100 0.241 0.000 0.969 84 G HN 0.324 nan 8.290 nan 0.000 0.554 85 N N -0.502 118.352 118.700 0.258 0.000 2.272 85 N HA 0.574 5.314 4.740 0.001 0.000 0.305 85 N C -0.747 174.906 175.510 0.239 0.000 1.103 85 N CA -0.350 52.817 53.050 0.194 0.000 0.791 85 N CB 2.290 40.858 38.487 0.134 0.000 1.356 85 N HN 0.494 nan 8.380 nan 0.000 0.486 86 V N 1.768 121.737 119.914 0.092 0.000 2.394 86 V HA 0.302 4.423 4.120 0.001 0.000 0.282 86 V C 0.013 176.160 176.094 0.088 0.000 1.031 86 V CA -0.690 61.631 62.300 0.035 0.000 0.881 86 V CB 1.645 33.253 31.823 -0.358 0.000 0.982 86 V HN 0.317 nan 8.190 nan 0.000 0.451 87 V N 4.931 124.911 119.914 0.110 0.000 2.350 87 V HA 0.663 4.784 4.120 0.001 0.000 0.276 87 V C 0.522 176.667 176.094 0.084 0.000 1.028 87 V CA -0.462 61.893 62.300 0.092 0.000 0.860 87 V CB 1.219 33.084 31.823 0.071 0.000 0.990 87 V HN 0.950 nan 8.190 nan 0.000 0.453 88 A N 4.164 127.049 122.820 0.108 0.000 2.301 88 A HA 0.848 5.168 4.320 0.001 0.000 0.312 88 A C 0.636 178.258 177.584 0.063 0.000 1.182 88 A CA 0.095 52.180 52.037 0.080 0.000 0.826 88 A CB 1.043 20.096 19.000 0.089 0.000 1.134 88 A HN 0.941 nan 8.150 nan 0.000 0.501 89 G N -0.332 108.495 108.800 0.045 0.000 2.525 89 G HA2 0.479 4.439 3.960 0.001 0.000 0.287 89 G HA3 0.479 4.439 3.960 0.001 0.000 0.287 89 G C 1.085 176.005 174.900 0.032 0.000 1.350 89 G CA 0.161 45.282 45.100 0.035 0.000 1.039 89 G HN 1.315 nan 8.290 nan 0.000 0.513 90 A N -0.379 122.455 122.820 0.025 0.000 2.015 90 A HA -0.015 4.306 4.320 0.001 0.000 0.219 90 A C 1.769 179.364 177.584 0.019 0.000 1.163 90 A CA 2.028 54.078 52.037 0.021 0.000 0.646 90 A CB -0.316 18.694 19.000 0.016 0.000 0.806 90 A HN 0.621 nan 8.150 nan 0.000 0.448 91 D N -1.660 118.750 120.400 0.017 0.000 2.319 91 D HA 0.230 4.871 4.640 0.001 0.000 0.230 91 D C 1.172 177.479 176.300 0.013 0.000 1.094 91 D CA 0.827 54.835 54.000 0.013 0.000 0.856 91 D CB -0.670 40.137 40.800 0.011 0.000 0.915 91 D HN 0.676 nan 8.370 nan 0.000 0.517 92 G N 0.202 109.012 108.800 0.016 0.000 2.212 92 G HA2 -0.305 3.655 3.960 0.001 0.000 0.266 92 G HA3 -0.305 3.655 3.960 0.001 0.000 0.266 92 G C 0.307 175.212 174.900 0.008 0.000 0.978 92 G CA 0.151 45.256 45.100 0.010 0.000 0.632 92 G HN 0.446 nan 8.290 nan 0.000 0.537 93 N N 0.809 119.519 118.700 0.018 0.000 2.434 93 N HA 0.745 5.486 4.740 0.001 0.000 0.266 93 N C 0.118 175.651 175.510 0.039 0.000 1.223 93 N CA 0.675 53.741 53.050 0.027 0.000 0.972 93 N CB 1.607 40.105 38.487 0.019 0.000 1.207 93 N HN 1.166 nan 8.380 nan 0.000 0.525 94 A N -0.099 122.757 122.820 0.060 0.000 2.577 94 A HA 0.537 4.857 4.320 0.001 0.000 0.297 94 A C -1.492 176.135 177.584 0.072 0.000 1.060 94 A CA -0.579 51.503 52.037 0.076 0.000 0.697 94 A CB 0.989 20.038 19.000 0.082 0.000 1.281 94 A HN 0.285 nan 8.150 nan 0.000 0.402 95 V N 2.133 122.080 119.914 0.055 0.000 2.531 95 V HA 0.533 4.654 4.120 0.001 0.000 0.301 95 V C -1.236 174.897 176.094 0.065 0.000 1.034 95 V CA -0.443 61.864 62.300 0.011 0.000 0.865 95 V CB 1.518 33.358 31.823 0.029 0.000 0.995 95 V HN 0.893 nan 8.190 nan 0.000 0.424 96 Y N 4.746 124.971 120.300 -0.125 0.000 2.350 96 Y HA 0.608 5.159 4.550 0.001 0.000 0.338 96 Y C -0.280 175.610 175.900 -0.017 0.000 0.961 96 Y CA -0.617 57.448 58.100 -0.058 0.000 1.100 96 Y CB 1.838 40.243 38.460 -0.091 0.000 1.179 96 Y HN 0.746 nan 8.280 nan 0.000 0.454 97 N N 3.779 122.263 118.700 -0.360 0.000 2.249 97 N HA 0.869 5.610 4.740 0.001 0.000 0.296 97 N C -1.846 173.456 175.510 -0.347 0.000 1.051 97 N CA -0.708 52.245 53.050 -0.161 0.000 0.815 97 N CB 2.034 40.519 38.487 -0.004 0.000 1.487 97 N HN 0.759 nan 8.380 nan 0.000 0.475 98 A N 0.838 123.612 122.820 -0.076 0.000 2.599 98 A HA 0.606 4.926 4.320 0.001 0.000 0.294 98 A C -1.425 176.209 177.584 0.083 0.000 1.055 98 A CA -0.643 51.378 52.037 -0.028 0.000 0.683 98 A CB 1.339 20.324 19.000 -0.025 0.000 1.278 98 A HN 0.395 nan 8.150 nan 0.000 0.412 99 T N 1.699 116.271 114.554 0.030 0.000 2.809 99 T HA 0.561 4.912 4.350 0.001 0.000 0.296 99 T C -1.205 173.486 174.700 -0.016 0.000 1.015 99 T CA 0.077 62.139 62.100 -0.065 0.000 0.954 99 T CB 0.929 69.724 68.868 -0.121 0.000 0.950 99 T HN 0.662 nan 8.240 nan 0.000 0.450 100 D N 1.533 121.939 120.400 0.010 0.000 2.362 100 D HA 0.395 5.036 4.640 0.001 0.000 0.247 100 D C 0.720 177.036 176.300 0.027 0.000 1.050 100 D CA -0.709 53.319 54.000 0.047 0.000 0.839 100 D CB 1.250 42.114 40.800 0.106 0.000 1.283 100 D HN 0.230 nan 8.370 nan 0.000 0.477 101 K N 2.324 122.743 120.400 0.032 0.000 2.367 101 K HA 0.217 4.537 4.320 0.001 0.000 0.194 101 K C 1.130 177.772 176.600 0.069 0.000 1.027 101 K CA 0.121 56.428 56.287 0.033 0.000 1.075 101 K CB 0.619 33.131 32.500 0.021 0.000 0.845 101 K HN 0.432 nan 8.250 nan 0.000 0.529 102 L N 1.093 122.370 121.223 0.090 0.000 2.286 102 L HA 0.188 4.529 4.340 0.001 0.000 0.203 102 L C 1.303 178.294 176.870 0.201 0.000 1.068 102 L CA 0.089 55.018 54.840 0.148 0.000 0.811 102 L CB -0.147 41.956 42.059 0.072 0.000 0.989 102 L HN 0.132 nan 8.230 nan 0.000 0.467 103 I N -2.613 118.037 120.570 0.134 0.000 3.004 103 I HA 0.331 4.501 4.170 0.001 0.000 0.287 103 I C 0.281 176.473 176.117 0.124 0.000 1.144 103 I CA 0.044 61.427 61.300 0.138 0.000 1.353 103 I CB 1.132 39.185 38.000 0.089 0.000 1.417 103 I HN -0.064 nan 8.210 nan 0.000 0.602 104 S N 1.960 117.716 115.700 0.094 0.000 2.611 104 S HA 0.520 4.990 4.470 0.001 0.000 0.268 104 S C -0.266 174.329 174.600 -0.008 0.000 1.156 104 S CA -0.866 57.367 58.200 0.055 0.000 0.817 104 S CB 1.355 64.601 63.200 0.078 0.000 1.122 104 S HN 0.702 nan 8.310 nan 0.000 0.466 105 L N 1.837 123.054 121.223 -0.010 0.000 2.808 105 L HA 0.496 4.836 4.340 0.001 0.000 0.246 105 L C -0.008 176.854 176.870 -0.015 0.000 1.153 105 L CA -0.081 54.736 54.840 -0.039 0.000 0.956 105 L CB -0.187 41.863 42.059 -0.015 0.000 1.270 105 L HN 0.438 nan 8.230 nan 0.000 0.528 106 N N -0.226 118.477 118.700 0.005 0.000 2.494 106 N HA 0.520 5.260 4.740 0.001 0.000 0.270 106 N C -0.049 175.473 175.510 0.020 0.000 1.285 106 N CA 0.346 53.401 53.050 0.009 0.000 0.812 106 N CB 2.545 41.036 38.487 0.008 0.000 1.557 106 N HN 0.074 nan 8.380 nan 0.000 0.487 107 G N 0.611 109.422 108.800 0.019 0.000 2.645 107 G HA2 -0.325 3.636 3.960 0.001 0.000 0.239 107 G HA3 -0.325 3.636 3.960 0.001 0.000 0.239 107 G C 0.900 175.844 174.900 0.073 0.000 1.331 107 G CA 0.420 45.534 45.100 0.023 0.000 0.890 107 G HN 0.826 nan 8.290 nan 0.000 0.572 108 S N -1.442 114.306 115.700 0.081 0.000 2.399 108 S HA -0.118 4.352 4.470 0.001 0.000 0.231 108 S C 1.488 176.333 174.600 0.408 0.000 1.022 108 S CA 2.071 60.388 58.200 0.194 0.000 0.983 108 S CB -0.393 62.905 63.200 0.163 0.000 0.803 108 S HN 0.805 nan 8.310 nan 0.000 0.480 109 H N 0.917 120.077 119.070 0.151 0.000 2.524 109 H HA 0.373 4.930 4.556 0.001 0.000 0.280 109 H C 0.496 175.969 175.328 0.243 0.000 1.018 109 H CA -0.169 56.034 56.048 0.258 0.000 1.165 109 H CB 0.179 30.015 29.762 0.124 0.000 1.411 109 H HN 0.359 nan 8.280 nan 0.000 0.569 110 S N 1.662 117.492 115.700 0.217 0.000 2.549 110 S HA 0.007 4.478 4.470 0.001 0.000 0.286 110 S C 1.380 175.894 174.600 -0.142 0.000 1.314 110 S CA -0.523 57.694 58.200 0.029 0.000 1.062 110 S CB 0.187 63.384 63.200 -0.005 0.000 0.865 110 S HN 0.537 nan 8.310 nan 0.000 0.498 111 I N 3.160 123.606 120.570 -0.208 0.000 3.956 111 I HA 0.379 4.549 4.170 0.001 0.000 0.333 111 I C -0.156 175.779 176.117 -0.303 0.000 1.302 111 I CA -0.577 60.513 61.300 -0.350 0.000 1.122 111 I CB 0.023 37.815 38.000 -0.346 0.000 1.013 111 I HN 0.375 nan 8.210 nan 0.000 0.405 112 I N 3.829 124.267 120.570 -0.220 0.000 2.752 112 I HA 0.083 4.254 4.170 0.001 0.000 0.289 112 I C 1.555 177.591 176.117 -0.134 0.000 1.197 112 I CA 1.357 62.565 61.300 -0.154 0.000 1.432 112 I CB -0.349 37.594 38.000 -0.095 0.000 1.359 112 I HN 0.622 nan 8.210 nan 0.000 0.571 113 G N 6.058 114.799 108.800 -0.098 0.000 2.159 113 G HA2 -0.260 3.701 3.960 0.001 0.000 0.256 113 G HA3 -0.260 3.701 3.960 0.001 0.000 0.256 113 G C 0.598 175.452 174.900 -0.077 0.000 0.977 113 G CA -0.036 45.024 45.100 -0.067 0.000 0.652 113 G HN 0.603 nan 8.290 nan 0.000 0.531 114 R N -0.530 119.893 120.500 -0.129 0.000 2.867 114 R HA 0.783 5.124 4.340 0.001 0.000 0.227 114 R C -0.312 175.952 176.300 -0.060 0.000 1.372 114 R CA -0.329 55.692 56.100 -0.132 0.000 1.083 114 R CB 0.936 31.056 30.300 -0.300 0.000 1.596 114 R HN 0.169 nan 8.270 nan 0.000 0.522 115 S N 0.634 116.318 115.700 -0.026 0.000 2.513 115 S HA 0.488 4.959 4.470 0.001 0.000 0.299 115 S C -0.729 173.888 174.600 0.029 0.000 1.087 115 S CA -0.798 57.411 58.200 0.015 0.000 1.012 115 S CB 1.596 64.813 63.200 0.027 0.000 1.044 115 S HN 0.270 nan 8.310 nan 0.000 0.485 116 M N 2.738 122.367 119.600 0.049 0.000 2.300 116 M HA 0.551 5.032 4.480 0.001 0.000 0.348 116 M C -0.797 175.531 176.300 0.047 0.000 1.151 116 M CA -0.741 54.594 55.300 0.058 0.000 1.046 116 M CB 0.999 33.709 32.600 0.183 0.000 1.647 116 M HN 0.351 nan 8.290 nan 0.000 0.451 117 V N 4.512 124.432 119.914 0.010 0.000 2.638 117 V HA 0.565 4.686 4.120 0.001 0.000 0.306 117 V C -0.723 175.355 176.094 -0.027 0.000 1.052 117 V CA -0.835 61.401 62.300 -0.107 0.000 0.885 117 V CB 2.735 34.293 31.823 -0.442 0.000 0.999 117 V HN 0.851 nan 8.190 nan 0.000 0.424 118 I N 3.910 124.410 120.570 -0.116 0.000 2.404 118 I HA 0.542 4.713 4.170 0.001 0.000 0.293 118 I C -0.186 175.779 176.117 -0.253 0.000 0.992 118 I CA -0.249 60.960 61.300 -0.152 0.000 1.149 118 I CB 0.892 38.626 38.000 -0.443 0.000 1.315 118 I HN 0.671 nan 8.210 nan 0.000 0.446 119 H N 5.557 124.640 119.070 0.021 0.000 2.495 119 H HA 0.169 4.726 4.556 0.001 0.000 0.350 119 H C 0.327 175.745 175.328 0.150 0.000 1.202 119 H CA -0.249 55.851 56.048 0.088 0.000 1.322 119 H CB 1.510 31.364 29.762 0.153 0.000 1.544 119 H HN 0.676 nan 8.280 nan 0.000 0.565 120 E N 1.195 121.553 120.200 0.262 0.000 2.152 120 E HA -0.081 4.270 4.350 0.001 0.000 0.192 120 E C -0.276 176.442 176.600 0.197 0.000 0.983 120 E CA 0.710 57.255 56.400 0.241 0.000 0.818 120 E CB 0.300 30.079 29.700 0.132 0.000 0.758 120 E HN 0.502 nan 8.360 nan 0.000 0.467 121 N N 0.118 118.892 118.700 0.123 0.000 2.619 121 N HA 0.143 4.883 4.740 0.001 0.000 0.294 121 N C -1.164 174.329 175.510 -0.028 0.000 1.279 121 N CA -0.846 52.197 53.050 -0.012 0.000 0.867 121 N CB 1.496 39.984 38.487 0.001 0.000 1.329 121 N HN 0.028 nan 8.380 nan 0.000 0.557 122 E N 0.805 120.967 120.200 -0.063 0.000 2.373 122 E HA -0.046 4.305 4.350 0.001 0.000 0.267 122 E C -1.169 175.456 176.600 0.042 0.000 1.032 122 E CA -0.339 56.048 56.400 -0.022 0.000 0.889 122 E CB 0.636 30.318 29.700 -0.030 0.000 0.984 122 E HN 0.338 nan 8.360 nan 0.000 0.425 123 D N 3.374 123.833 120.400 0.099 0.000 2.325 123 D HA -0.034 4.607 4.640 0.001 0.000 0.251 123 D C 0.052 176.441 176.300 0.149 0.000 1.196 123 D CA -0.361 53.740 54.000 0.169 0.000 0.866 123 D CB 0.916 41.911 40.800 0.325 0.000 1.101 123 D HN 0.473 nan 8.370 nan 0.000 0.476 124 D N 3.776 124.249 120.400 0.121 0.000 2.371 124 D HA -0.094 4.546 4.640 0.001 0.000 0.234 124 D C 1.201 177.577 176.300 0.127 0.000 1.049 124 D CA -0.093 53.971 54.000 0.107 0.000 0.907 124 D CB -0.614 40.243 40.800 0.095 0.000 0.891 124 D HN 0.571 nan 8.370 nan 0.000 0.531 125 L N -1.477 119.867 121.223 0.200 0.000 3.976 125 L HA -0.253 4.087 4.340 0.001 0.000 0.418 125 L C 1.427 178.368 176.870 0.119 0.000 1.177 125 L CA 0.257 55.191 54.840 0.157 0.000 0.968 125 L CB -2.193 39.912 42.059 0.077 0.000 1.933 125 L HN 0.435 nan 8.230 nan 0.000 0.976 126 G N -0.567 108.362 108.800 0.216 0.000 2.162 126 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 126 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 126 G C 0.794 175.725 174.900 0.051 0.000 0.976 126 G CA 0.635 45.814 45.100 0.133 0.000 0.655 126 G HN 0.557 nan 8.290 nan 0.000 0.533 127 R N -0.001 120.527 120.500 0.047 0.000 2.397 127 R HA 0.299 4.639 4.340 0.001 0.000 0.241 127 R C 2.525 178.827 176.300 0.003 0.000 0.914 127 R CA 0.508 56.617 56.100 0.016 0.000 1.071 127 R CB 0.172 30.480 30.300 0.014 0.000 1.116 127 R HN 0.283 nan 8.270 nan 0.000 0.524 128 G N 0.673 109.488 108.800 0.025 0.000 2.509 128 G HA2 -0.060 3.901 3.960 0.001 0.000 0.218 128 G HA3 -0.060 3.901 3.960 0.001 0.000 0.218 128 G C 1.055 175.866 174.900 -0.148 0.000 1.124 128 G CA 0.650 45.757 45.100 0.012 0.000 0.776 128 G HN 0.435 nan 8.290 nan 0.000 0.547 129 G N -0.767 107.954 108.800 -0.132 0.000 2.160 129 G HA2 -0.242 3.719 3.960 0.001 0.000 0.251 129 G HA3 -0.242 3.719 3.960 0.001 0.000 0.251 129 G C 0.161 174.863 174.900 -0.330 0.000 1.008 129 G CA 0.407 45.379 45.100 -0.214 0.000 0.724 129 G HN 0.659 nan 8.290 nan 0.000 0.514 130 H N -1.304 117.759 119.070 -0.012 0.000 2.737 130 H HA 0.447 5.003 4.556 0.001 0.000 0.358 130 H C 1.201 176.516 175.328 -0.022 0.000 1.187 130 H CA -0.158 55.880 56.048 -0.017 0.000 1.221 130 H CB 1.579 31.329 29.762 -0.019 0.000 1.799 130 H HN 0.148 nan 8.280 nan 0.000 0.568 131 E N 1.048 121.323 120.200 0.125 0.000 2.085 131 E HA -0.104 4.247 4.350 0.001 0.000 0.194 131 E C 1.466 178.077 176.600 0.018 0.000 0.994 131 E CA 1.312 57.739 56.400 0.046 0.000 0.801 131 E CB -0.267 29.450 29.700 0.028 0.000 0.743 131 E HN 0.572 nan 8.360 nan 0.000 0.453 132 L N 0.126 121.357 121.223 0.013 0.000 2.591 132 L HA 0.093 4.434 4.340 0.001 0.000 0.228 132 L C 2.114 178.949 176.870 -0.059 0.000 1.133 132 L CA 0.303 55.116 54.840 -0.045 0.000 0.880 132 L CB -0.117 41.896 42.059 -0.077 0.000 1.033 132 L HN 0.061 nan 8.230 nan 0.000 0.450 133 S N 0.395 116.101 115.700 0.011 0.000 2.365 133 S HA -0.153 4.318 4.470 0.001 0.000 0.225 133 S C 1.664 176.277 174.600 0.022 0.000 1.039 133 S CA 1.394 59.609 58.200 0.024 0.000 1.033 133 S CB -0.065 63.165 63.200 0.051 0.000 0.887 133 S HN 0.329 nan 8.310 nan 0.000 0.447 134 K N 0.925 121.334 120.400 0.014 0.000 2.476 134 K HA 0.252 4.573 4.320 0.001 0.000 0.196 134 K C 0.988 177.603 176.600 0.026 0.000 1.025 134 K CA 0.177 56.481 56.287 0.028 0.000 1.138 134 K CB 0.314 32.817 32.500 0.005 0.000 0.860 134 K HN 0.310 nan 8.250 nan 0.000 0.515 135 V N -0.640 119.246 119.914 -0.046 0.000 3.058 135 V HA -0.030 4.091 4.120 0.001 0.000 0.233 135 V C 1.684 177.602 176.094 -0.294 0.000 1.255 135 V CA 1.375 63.632 62.300 -0.071 0.000 1.267 135 V CB 0.735 32.498 31.823 -0.101 0.000 1.049 135 V HN 0.368 nan 8.190 nan 0.000 0.486 136 T N -3.503 110.756 114.554 -0.492 0.000 3.016 136 T HA 0.398 4.748 4.350 0.001 0.000 0.271 136 T C 1.473 175.656 174.700 -0.861 0.000 0.968 136 T CA 1.206 62.851 62.100 -0.758 0.000 0.891 136 T CB 1.096 69.682 68.868 -0.470 0.000 1.149 136 T HN 1.149 nan 8.240 nan 0.000 0.524 137 G N 2.240 110.590 108.800 -0.751 0.000 2.179 137 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 137 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 137 G C 0.404 175.230 174.900 -0.124 0.000 0.977 137 G CA 0.329 45.222 45.100 -0.345 0.000 0.641 137 G HN 1.116 nan 8.290 nan 0.000 0.533 138 N N -1.624 116.975 118.700 -0.168 0.000 2.758 138 N HA -0.114 4.627 4.740 0.001 0.000 0.248 138 N C 1.191 176.656 175.510 -0.076 0.000 1.076 138 N CA 2.084 55.074 53.050 -0.100 0.000 0.696 138 N CB -1.263 37.198 38.487 -0.044 0.000 0.979 138 N HN 1.724 nan 8.380 nan 0.000 0.550 139 A N -0.279 122.473 122.820 -0.114 0.000 2.238 139 A HA 0.543 4.864 4.320 0.001 0.000 0.208 139 A C 1.744 179.337 177.584 0.016 0.000 1.177 139 A CA 1.264 53.262 52.037 -0.066 0.000 0.804 139 A CB -0.546 18.371 19.000 -0.139 0.000 0.823 139 A HN 1.547 nan 8.150 nan 0.000 0.482 140 G N -1.035 107.772 108.800 0.011 0.000 2.569 140 G HA2 0.120 4.080 3.960 0.001 0.000 0.259 140 G HA3 0.120 4.080 3.960 0.001 0.000 0.259 140 G C 0.674 175.705 174.900 0.219 0.000 1.263 140 G CA -0.193 44.958 45.100 0.084 0.000 0.928 140 G HN 1.500 nan 8.290 nan 0.000 0.572 141 G N -0.542 108.360 108.800 0.169 0.000 2.699 141 G HA2 0.469 4.430 3.960 0.001 0.000 0.246 141 G HA3 0.469 4.430 3.960 0.001 0.000 0.246 141 G C 0.291 175.290 174.900 0.165 0.000 1.219 141 G CA 0.096 45.291 45.100 0.158 0.000 0.866 141 G HN 0.787 nan 8.290 nan 0.000 0.572 142 R N 1.068 121.583 120.500 0.024 0.000 2.215 142 R HA 0.227 4.568 4.340 0.001 0.000 0.337 142 R C 0.369 176.607 176.300 -0.104 0.000 1.010 142 R CA -0.937 55.069 56.100 -0.157 0.000 0.871 142 R CB 1.192 31.375 30.300 -0.195 0.000 1.134 142 R HN 0.214 nan 8.270 nan 0.000 0.477 143 L N 1.710 122.866 121.223 -0.111 0.000 2.027 143 L HA 0.022 4.363 4.340 0.001 0.000 0.206 143 L C 0.951 177.772 176.870 -0.082 0.000 1.074 143 L CA 1.563 56.351 54.840 -0.087 0.000 0.745 143 L CB -0.675 41.311 42.059 -0.120 0.000 0.898 143 L HN 0.762 nan 8.230 nan 0.000 0.433 144 A N -2.603 120.157 122.820 -0.099 0.000 2.609 144 A HA 0.695 5.015 4.320 0.001 0.000 0.291 144 A C -0.965 176.595 177.584 -0.040 0.000 1.096 144 A CA -0.144 51.866 52.037 -0.045 0.000 0.684 144 A CB 1.295 20.297 19.000 0.004 0.000 1.282 144 A HN 0.330 nan 8.150 nan 0.000 0.412 145 c N -1.667 116.932 118.600 -0.003 0.000 3.295 145 c HA 1.046 5.617 4.570 0.001 0.000 0.341 145 c C 0.020 174.132 174.090 0.036 0.000 1.418 145 c CA -0.114 56.220 56.329 0.007 0.000 1.240 145 c CB 1.131 43.605 42.510 -0.060 0.000 1.562 145 c HN 2.587 nan 8.230 nan 0.000 0.457 146 G N -0.260 108.568 108.800 0.046 0.000 2.579 146 G HA2 0.616 4.576 3.960 0.001 0.000 0.292 146 G HA3 0.616 4.576 3.960 0.001 0.000 0.292 146 G C -1.513 173.418 174.900 0.051 0.000 1.484 146 G CA -0.252 44.877 45.100 0.050 0.000 0.813 146 G HN 1.431 nan 8.290 nan 0.000 0.515 147 V N 0.094 120.032 119.914 0.041 0.000 2.834 147 V HA 0.420 4.541 4.120 0.001 0.000 0.301 147 V C 0.578 176.697 176.094 0.041 0.000 1.066 147 V CA -0.637 61.682 62.300 0.031 0.000 1.052 147 V CB 1.597 33.432 31.823 0.021 0.000 1.021 147 V HN 0.561 nan 8.190 nan 0.000 0.480 148 V N 3.278 123.199 119.914 0.012 0.000 2.385 148 V HA 0.609 4.730 4.120 0.001 0.000 0.269 148 V C 0.784 176.878 176.094 -0.000 0.000 1.043 148 V CA 0.122 62.429 62.300 0.011 0.000 0.906 148 V CB 0.800 32.559 31.823 -0.107 0.000 0.995 148 V HN 1.045 nan 8.190 nan 0.000 0.467 149 G N 4.100 112.924 108.800 0.040 0.000 2.454 149 G HA2 0.639 4.599 3.960 0.001 0.000 0.329 149 G HA3 0.639 4.599 3.960 0.001 0.000 0.329 149 G C -0.973 173.950 174.900 0.039 0.000 1.177 149 G CA -0.901 44.216 45.100 0.028 0.000 0.951 149 G HN 0.476 nan 8.290 nan 0.000 0.485 150 L N 0.942 122.179 121.223 0.024 0.000 2.453 150 L HA 0.457 4.798 4.340 0.001 0.000 0.272 150 L C 0.982 177.878 176.870 0.043 0.000 1.182 150 L CA 0.399 55.257 54.840 0.029 0.000 0.858 150 L CB 0.820 42.889 42.059 0.017 0.000 1.120 150 L HN 0.645 nan 8.230 nan 0.000 0.474 151 A N 2.803 125.656 122.820 0.055 0.000 2.337 151 A HA 0.872 5.192 4.320 0.001 0.000 0.331 151 A C -0.156 177.453 177.584 0.041 0.000 1.137 151 A CA -0.386 51.684 52.037 0.054 0.000 0.807 151 A CB 0.980 20.025 19.000 0.075 0.000 1.250 151 A HN 0.843 nan 8.150 nan 0.000 0.468 152 A N 1.374 124.214 122.820 0.033 0.000 2.483 152 A HA 0.469 4.790 4.320 0.001 0.000 0.238 152 A C 0.437 178.037 177.584 0.027 0.000 1.070 152 A CA -0.096 51.956 52.037 0.025 0.000 0.770 152 A CB -0.352 18.659 19.000 0.019 0.000 1.008 152 A HN 0.883 nan 8.150 nan 0.000 0.497 153 E N 0.000 120.214 120.200 0.024 0.000 2.725 153 E HA 0.000 4.351 4.350 0.001 0.000 0.291 153 E CA 0.000 56.414 56.400 0.023 0.000 0.976 153 E CB 0.000 29.711 29.700 0.018 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440