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 1qsi_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 2 H N 5.138 124.182 119.070 -0.044 0.000 2.705 2 H HA 0.686 5.249 4.556 0.011 0.000 0.291 2 H C -1.532 173.768 175.328 -0.046 0.000 1.085 2 H CA -0.391 55.632 56.048 -0.042 0.000 1.357 2 H CB 1.287 31.030 29.762 -0.032 0.000 1.419 2 H HN 0.728 nan 8.280 nan 0.000 0.462 3 L N 4.610 125.468 121.223 -0.608 0.000 2.346 3 L HA 0.199 4.545 4.340 0.011 0.000 0.274 3 L C 0.815 177.304 176.870 -0.635 0.000 1.007 3 L CA -0.944 53.589 54.840 -0.511 0.000 0.818 3 L CB 2.215 44.107 42.059 -0.278 0.000 1.284 3 L HN 0.678 nan 8.230 nan 0.000 0.424 4 T N -1.185 113.118 114.554 -0.417 0.000 2.899 4 T HA 0.205 4.561 4.350 0.011 0.000 0.295 4 T C -1.848 172.764 174.700 -0.147 0.000 1.033 4 T CA -1.436 60.532 62.100 -0.220 0.000 1.084 4 T CB 1.213 70.018 68.868 -0.104 0.000 0.979 4 T HN 0.340 nan 8.240 nan 0.000 0.532 5 P HA -0.144 nan 4.420 nan 0.000 0.216 5 P C 1.472 178.732 177.300 -0.067 0.000 1.154 5 P CA 1.266 64.328 63.100 -0.064 0.000 0.865 5 P CB 0.087 31.766 31.700 -0.034 0.000 0.789 6 E N -0.455 119.708 120.200 -0.062 0.000 2.051 6 E HA -0.203 4.154 4.350 0.011 0.000 0.192 6 E C 2.006 178.561 176.600 -0.074 0.000 0.991 6 E CA 1.081 57.447 56.400 -0.056 0.000 0.799 6 E CB -0.221 29.451 29.700 -0.045 0.000 0.748 6 E HN 0.413 nan 8.360 nan 0.000 0.449 7 E N 0.540 120.681 120.200 -0.100 0.000 2.077 7 E HA -0.195 4.162 4.350 0.011 0.000 0.193 7 E C 2.099 178.613 176.600 -0.144 0.000 0.989 7 E CA 0.781 57.106 56.400 -0.124 0.000 0.800 7 E CB -0.037 29.573 29.700 -0.149 0.000 0.746 7 E HN 0.078 nan 8.360 nan 0.000 0.452 8 K N 0.830 121.146 120.400 -0.140 0.000 2.026 8 K HA -0.158 4.168 4.320 0.011 0.000 0.208 8 K C 2.422 178.962 176.600 -0.101 0.000 1.048 8 K CA 1.388 57.593 56.287 -0.137 0.000 0.929 8 K CB -0.141 32.285 32.500 -0.123 0.000 0.713 8 K HN -0.056 nan 8.250 nan 0.000 0.439 9 S N 0.072 115.728 115.700 -0.073 0.000 2.353 9 S HA -0.201 4.275 4.470 0.011 0.000 0.222 9 S C 1.975 176.558 174.600 -0.028 0.000 1.035 9 S CA 1.516 59.691 58.200 -0.043 0.000 1.025 9 S CB -0.418 62.762 63.200 -0.034 0.000 0.902 9 S HN 0.488 nan 8.310 nan 0.000 0.440 10 A N 0.842 123.640 122.820 -0.038 0.000 1.865 10 A HA -0.068 4.259 4.320 0.011 0.000 0.217 10 A C 2.381 179.983 177.584 0.030 0.000 1.191 10 A CA 2.055 54.087 52.037 -0.010 0.000 0.623 10 A CB -1.283 17.697 19.000 -0.032 0.000 0.826 10 A HN 0.459 nan 8.150 nan 0.000 0.444 11 V N -0.423 119.441 119.914 -0.084 0.000 2.255 11 V HA -0.271 3.855 4.120 0.011 0.000 0.247 11 V C 2.785 178.919 176.094 0.067 0.000 1.051 11 V CA 2.639 64.830 62.300 -0.181 0.000 1.018 11 V CB -1.304 30.253 31.823 -0.443 0.000 0.641 11 V HN 0.630 nan 8.190 nan 0.000 0.445 12 T N 0.105 114.672 114.554 0.021 0.000 2.746 12 T HA -0.170 4.187 4.350 0.011 0.000 0.267 12 T C 2.032 176.817 174.700 0.142 0.000 1.039 12 T CA 1.638 63.791 62.100 0.087 0.000 1.142 12 T CB -0.468 68.408 68.868 0.013 0.000 0.866 12 T HN 0.582 nan 8.240 nan 0.000 0.444 13 A N 1.067 123.941 122.820 0.091 0.000 1.883 13 A HA -0.051 4.276 4.320 0.011 0.000 0.217 13 A C 2.258 179.884 177.584 0.070 0.000 1.186 13 A CA 1.464 53.542 52.037 0.068 0.000 0.624 13 A CB -0.889 18.132 19.000 0.035 0.000 0.822 13 A HN 0.420 nan 8.150 nan 0.000 0.444 14 L N -1.431 119.858 121.223 0.110 0.000 2.056 14 L HA -0.111 4.236 4.340 0.011 0.000 0.207 14 L C 2.328 179.242 176.870 0.073 0.000 1.078 14 L CA 1.645 56.485 54.840 -0.000 0.000 0.749 14 L CB -0.447 41.675 42.059 0.104 0.000 0.901 14 L HN 0.682 nan 8.230 nan 0.000 0.433 15 W N 0.266 121.628 121.300 0.102 0.000 2.350 15 W HA -0.170 4.496 4.660 0.010 0.000 0.289 15 W C 1.953 178.526 176.519 0.089 0.000 1.215 15 W CA 1.278 58.708 57.345 0.143 0.000 1.236 15 W CB -0.315 29.259 29.460 0.190 0.000 1.130 15 W HN 0.394 nan 8.180 nan 0.000 0.541 16 G N 0.606 109.496 108.800 0.151 0.000 2.462 16 G HA2 -0.286 3.681 3.960 0.011 0.000 0.220 16 G HA3 -0.286 3.681 3.960 0.011 0.000 0.220 16 G C 1.450 176.343 174.900 -0.011 0.000 1.121 16 G CA 0.753 45.889 45.100 0.060 0.000 0.758 16 G HN 0.264 nan 8.290 nan 0.000 0.559 17 K N -0.264 120.124 120.400 -0.019 0.000 2.444 17 K HA 0.221 4.548 4.320 0.011 0.000 0.193 17 K C 0.055 176.690 176.600 0.059 0.000 1.024 17 K CA -0.305 56.013 56.287 0.051 0.000 1.077 17 K CB 0.873 33.457 32.500 0.139 0.000 0.833 17 K HN 0.133 nan 8.250 nan 0.000 0.517 18 V N 2.791 122.597 119.914 -0.180 0.000 2.498 18 V HA 0.029 4.155 4.120 0.011 0.000 0.279 18 V C 0.103 175.992 176.094 -0.343 0.000 1.048 18 V CA -0.885 61.204 62.300 -0.352 0.000 0.967 18 V CB 1.032 32.316 31.823 -0.898 0.000 0.988 18 V HN 0.223 nan 8.190 nan 0.000 0.473 19 N N 4.740 123.270 118.700 -0.283 0.000 2.521 19 N HA 0.117 4.864 4.740 0.011 0.000 0.236 19 N C 0.802 176.184 175.510 -0.213 0.000 1.067 19 N CA -0.061 52.871 53.050 -0.196 0.000 0.939 19 N CB 1.335 39.736 38.487 -0.145 0.000 1.201 19 N HN 0.372 nan 8.380 nan 0.000 0.511 20 V N 2.829 122.632 119.914 -0.185 0.000 2.370 20 V HA -0.290 3.836 4.120 0.011 0.000 0.252 20 V C 1.430 177.489 176.094 -0.058 0.000 1.068 20 V CA 1.912 64.149 62.300 -0.104 0.000 1.061 20 V CB -0.429 31.407 31.823 0.021 0.000 0.656 20 V HN 0.554 nan 8.190 nan 0.000 0.455 21 D N -0.232 120.137 120.400 -0.051 0.000 2.088 21 D HA -0.203 4.443 4.640 0.011 0.000 0.191 21 D C 2.165 178.432 176.300 -0.055 0.000 0.992 21 D CA 1.815 55.794 54.000 -0.035 0.000 0.831 21 D CB -0.321 40.462 40.800 -0.028 0.000 0.973 21 D HN 0.645 nan 8.370 nan 0.000 0.447 22 E N 0.326 120.477 120.200 -0.081 0.000 2.038 22 E HA -0.169 4.187 4.350 0.011 0.000 0.195 22 E C 2.042 178.571 176.600 -0.118 0.000 1.000 22 E CA 1.258 57.602 56.400 -0.095 0.000 0.803 22 E CB -0.080 29.549 29.700 -0.118 0.000 0.750 22 E HN 0.014 nan 8.360 nan 0.000 0.448 23 V N 0.604 120.414 119.914 -0.173 0.000 2.407 23 V HA -0.172 3.954 4.120 0.011 0.000 0.248 23 V C 2.305 178.332 176.094 -0.111 0.000 1.055 23 V CA 1.833 64.019 62.300 -0.190 0.000 1.049 23 V CB -0.819 30.833 31.823 -0.285 0.000 0.662 23 V HN 0.561 nan 8.190 nan 0.000 0.455 24 G N 0.044 108.798 108.800 -0.075 0.000 2.421 24 G HA2 -0.147 3.820 3.960 0.011 0.000 0.216 24 G HA3 -0.147 3.820 3.960 0.011 0.000 0.216 24 G C 1.638 176.516 174.900 -0.036 0.000 1.171 24 G CA 0.902 45.980 45.100 -0.036 0.000 0.775 24 G HN 0.568 nan 8.290 nan 0.000 0.543 25 G N 0.237 109.015 108.800 -0.037 0.000 2.418 25 G HA2 -0.151 3.816 3.960 0.011 0.000 0.217 25 G HA3 -0.151 3.816 3.960 0.011 0.000 0.217 25 G C 1.670 176.548 174.900 -0.037 0.000 1.158 25 G CA 1.158 46.241 45.100 -0.028 0.000 0.771 25 G HN 0.335 nan 8.290 nan 0.000 0.545 26 E N 0.907 121.077 120.200 -0.049 0.000 2.051 26 E HA -0.058 4.299 4.350 0.011 0.000 0.192 26 E C 2.940 179.510 176.600 -0.050 0.000 0.991 26 E CA 1.133 57.505 56.400 -0.048 0.000 0.799 26 E CB -0.540 29.129 29.700 -0.051 0.000 0.748 26 E HN 0.282 nan 8.360 nan 0.000 0.449 27 A N 0.911 123.698 122.820 -0.055 0.000 1.877 27 A HA -0.171 4.156 4.320 0.011 0.000 0.216 27 A C 2.289 179.854 177.584 -0.032 0.000 1.186 27 A CA 1.486 53.493 52.037 -0.049 0.000 0.620 27 A CB -0.731 18.231 19.000 -0.064 0.000 0.822 27 A HN 0.299 nan 8.150 nan 0.000 0.443 28 L N 0.122 121.328 121.223 -0.029 0.000 2.046 28 L HA -0.014 4.333 4.340 0.011 0.000 0.208 28 L C 2.429 179.269 176.870 -0.050 0.000 1.077 28 L CA 2.250 57.075 54.840 -0.026 0.000 0.747 28 L CB -1.070 40.975 42.059 -0.024 0.000 0.896 28 L HN 0.321 nan 8.230 nan 0.000 0.432 29 G N -0.799 107.971 108.800 -0.049 0.000 2.446 29 G HA2 -0.283 3.683 3.960 0.011 0.000 0.217 29 G HA3 -0.283 3.683 3.960 0.011 0.000 0.217 29 G C 1.761 176.624 174.900 -0.062 0.000 1.168 29 G CA 0.853 45.920 45.100 -0.054 0.000 0.771 29 G HN 0.391 nan 8.290 nan 0.000 0.551 30 R N -0.521 119.942 120.500 -0.061 0.000 2.096 30 R HA 0.036 4.383 4.340 0.011 0.000 0.235 30 R C 2.515 178.770 176.300 -0.075 0.000 1.127 30 R CA 0.980 57.032 56.100 -0.080 0.000 0.968 30 R CB -0.494 29.757 30.300 -0.081 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.440 31 L N 1.247 122.457 121.223 -0.022 0.000 1.989 31 L HA -0.190 4.156 4.340 0.011 0.000 0.211 31 L C 1.957 178.813 176.870 -0.024 0.000 1.071 31 L CA 1.746 56.611 54.840 0.041 0.000 0.749 31 L CB -0.320 41.782 42.059 0.071 0.000 0.890 31 L HN 0.127 nan 8.230 nan 0.000 0.431 32 L N -1.670 119.525 121.223 -0.046 0.000 2.131 32 L HA -0.184 4.163 4.340 0.011 0.000 0.210 32 L C 2.314 179.122 176.870 -0.103 0.000 1.092 32 L CA 0.783 55.587 54.840 -0.060 0.000 0.759 32 L CB -0.646 41.380 42.059 -0.056 0.000 0.903 32 L HN 0.179 nan 8.230 nan 0.000 0.435 33 V N -1.081 118.760 119.914 -0.123 0.000 2.379 33 V HA -0.144 3.983 4.120 0.011 0.000 0.243 33 V C 2.276 178.230 176.094 -0.234 0.000 1.035 33 V CA 1.134 63.348 62.300 -0.142 0.000 1.035 33 V CB 0.185 31.936 31.823 -0.121 0.000 0.673 33 V HN 0.158 nan 8.190 nan 0.000 0.457 34 V N -1.508 118.199 119.914 -0.345 0.000 2.591 34 V HA -0.076 4.050 4.120 0.011 0.000 0.249 34 V C 0.678 176.197 176.094 -0.958 0.000 1.053 34 V CA 1.208 63.126 62.300 -0.637 0.000 1.068 34 V CB -0.537 30.840 31.823 -0.742 0.000 0.689 34 V HN 0.606 nan 8.190 nan 0.000 0.462 35 Y N 0.105 120.134 120.300 -0.452 0.000 2.748 35 Y HA 0.392 4.948 4.550 0.010 0.000 0.359 35 Y C -1.710 173.615 175.900 -0.957 0.000 1.030 35 Y CA -3.041 54.407 58.100 -1.087 0.000 1.169 35 Y CB 0.438 38.262 38.460 -1.060 0.000 1.127 35 Y HN 0.131 nan 8.280 nan 0.000 0.644 36 P HA -0.209 nan 4.420 nan 0.000 0.220 36 P C 1.223 178.512 177.300 -0.018 0.000 1.144 36 P CA 1.634 64.650 63.100 -0.139 0.000 0.800 36 P CB -0.074 31.620 31.700 -0.009 0.000 0.772 37 W N 0.988 122.335 121.300 0.078 0.000 2.421 37 W HA -0.114 4.552 4.660 0.010 0.000 0.270 37 W C 1.647 178.184 176.519 0.031 0.000 1.233 37 W CA 1.542 58.906 57.345 0.032 0.000 1.226 37 W CB -2.570 26.904 29.460 0.023 0.000 1.121 37 W HN -0.039 nan 8.180 nan 0.000 0.579 38 T N -1.323 113.173 114.554 -0.097 0.000 3.025 38 T HA -0.189 4.168 4.350 0.011 0.000 0.270 38 T C 1.456 176.286 174.700 0.216 0.000 1.126 38 T CA 1.528 63.693 62.100 0.108 0.000 1.105 38 T CB -0.549 68.372 68.868 0.088 0.000 0.884 38 T HN 0.503 nan 8.240 nan 0.000 0.522 39 Q N 0.907 120.777 119.800 0.116 0.000 2.436 39 Q HA -0.004 4.342 4.340 0.011 0.000 0.209 39 Q C 2.520 178.524 176.000 0.005 0.000 0.965 39 Q CA 0.694 56.592 55.803 0.158 0.000 0.910 39 Q CB -0.265 28.525 28.738 0.085 0.000 0.980 39 Q HN 0.747 nan 8.270 nan 0.000 0.491 40 R N 0.226 120.612 120.500 -0.191 0.000 2.200 40 R HA -0.147 4.200 4.340 0.011 0.000 0.234 40 R C 0.914 176.831 176.300 -0.637 0.000 1.127 40 R CA 1.413 57.254 56.100 -0.432 0.000 0.989 40 R CB -0.400 29.546 30.300 -0.589 0.000 0.869 40 R HN 0.236 nan 8.270 nan 0.000 0.459 41 F N -0.382 119.346 119.950 -0.370 0.000 2.765 41 F HA 0.246 4.778 4.527 0.009 0.000 0.302 41 F C 0.442 175.580 175.800 -1.104 0.000 1.111 41 F CA -0.016 57.529 58.000 -0.758 0.000 1.359 41 F CB 0.384 38.779 39.000 -1.009 0.000 1.097 41 F HN -0.110 nan 8.300 nan 0.000 0.577 42 F N -0.617 119.202 119.950 -0.217 0.000 2.841 42 F HA 0.247 4.780 4.527 0.010 0.000 0.358 42 F C 1.389 177.062 175.800 -0.211 0.000 1.261 42 F CA -0.435 57.264 58.000 -0.501 0.000 1.233 42 F CB -0.008 38.549 39.000 -0.739 0.000 1.008 42 F HN -0.186 nan 8.300 nan 0.000 0.507 43 E N 0.480 120.680 120.200 -0.000 0.000 2.160 43 E HA -0.180 4.177 4.350 0.011 0.000 0.195 43 E C 2.062 178.739 176.600 0.128 0.000 0.991 43 E CA 1.623 58.053 56.400 0.051 0.000 0.810 43 E CB -0.149 29.557 29.700 0.010 0.000 0.742 43 E HN 0.400 nan 8.360 nan 0.000 0.466 44 S N -0.856 114.959 115.700 0.191 0.000 2.671 44 S HA 0.128 4.605 4.470 0.011 0.000 0.220 44 S C 1.340 176.185 174.600 0.409 0.000 0.951 44 S CA -0.343 58.007 58.200 0.250 0.000 0.932 44 S CB -0.602 62.727 63.200 0.214 0.000 0.777 44 S HN 0.146 nan 8.310 nan 0.000 0.508 45 F N 2.093 122.102 119.950 0.098 0.000 2.797 45 F HA 0.339 4.871 4.527 0.008 0.000 0.302 45 F C 1.897 177.724 175.800 0.045 0.000 1.130 45 F CA 0.078 58.124 58.000 0.076 0.000 1.387 45 F CB 0.170 39.224 39.000 0.090 0.000 1.107 45 F HN 0.582 nan 8.300 nan 0.000 0.577 46 G N 0.595 109.521 108.800 0.210 0.000 2.481 46 G HA2 -0.288 3.679 3.960 0.011 0.000 0.230 46 G HA3 -0.288 3.679 3.960 0.011 0.000 0.230 46 G C -0.982 173.980 174.900 0.103 0.000 1.210 46 G CA -0.424 44.745 45.100 0.116 0.000 0.936 46 G HN 0.137 nan 8.290 nan 0.000 0.583 47 D N 1.291 121.733 120.400 0.070 0.000 2.382 47 D HA 0.461 5.108 4.640 0.011 0.000 0.259 47 D C 1.213 177.546 176.300 0.054 0.000 1.224 47 D CA 0.314 54.344 54.000 0.051 0.000 0.894 47 D CB 0.099 40.918 40.800 0.032 0.000 1.127 47 D HN 0.498 nan 8.370 nan 0.000 0.487 48 L N 2.719 123.972 121.223 0.050 0.000 3.429 48 L HA 0.067 4.413 4.340 0.011 0.000 0.311 48 L C 1.765 178.649 176.870 0.022 0.000 1.274 48 L CA -0.144 54.720 54.840 0.039 0.000 1.037 48 L CB 0.235 42.326 42.059 0.054 0.000 1.433 48 L HN 0.313 nan 8.230 nan 0.000 0.614 49 S N -1.130 114.582 115.700 0.020 0.000 2.453 49 S HA -0.030 4.447 4.470 0.011 0.000 0.231 49 S C 1.045 175.647 174.600 0.004 0.000 1.005 49 S CA 0.839 59.047 58.200 0.013 0.000 0.949 49 S CB -0.379 62.830 63.200 0.014 0.000 0.774 49 S HN 0.503 nan 8.310 nan 0.000 0.510 50 T N -2.885 111.669 114.554 -0.001 0.000 2.896 50 T HA 0.575 4.932 4.350 0.011 0.000 0.297 50 T C -2.790 171.900 174.700 -0.017 0.000 1.108 50 T CA -1.843 60.251 62.100 -0.010 0.000 1.004 50 T CB 1.668 70.531 68.868 -0.008 0.000 1.159 50 T HN -0.232 nan 8.240 nan 0.000 0.499 51 P HA -0.093 nan 4.420 nan 0.000 0.216 51 P C 1.063 178.346 177.300 -0.028 0.000 1.153 51 P CA 1.149 64.228 63.100 -0.035 0.000 0.858 51 P CB 0.068 31.742 31.700 -0.044 0.000 0.789 52 D N -1.029 119.358 120.400 -0.022 0.000 2.144 52 D HA -0.079 4.568 4.640 0.011 0.000 0.200 52 D C 1.953 178.246 176.300 -0.012 0.000 0.978 52 D CA 1.353 55.342 54.000 -0.017 0.000 0.833 52 D CB -0.274 40.517 40.800 -0.015 0.000 0.961 52 D HN 0.078 nan 8.370 nan 0.000 0.470 53 A N 0.895 123.710 122.820 -0.008 0.000 1.902 53 A HA -0.120 4.206 4.320 0.011 0.000 0.217 53 A C 2.549 180.135 177.584 0.003 0.000 1.181 53 A CA 1.065 53.102 52.037 0.000 0.000 0.623 53 A CB -0.680 18.324 19.000 0.006 0.000 0.818 53 A HN 0.110 nan 8.150 nan 0.000 0.443 54 V N 0.191 120.103 119.914 -0.004 0.000 2.270 54 V HA -0.266 3.860 4.120 0.011 0.000 0.245 54 V C 2.689 178.776 176.094 -0.011 0.000 1.043 54 V CA 1.971 64.268 62.300 -0.005 0.000 1.014 54 V CB -0.709 31.101 31.823 -0.021 0.000 0.645 54 V HN 0.506 nan 8.190 nan 0.000 0.447 55 M N 0.686 120.274 119.600 -0.020 0.000 2.159 55 M HA -0.060 4.427 4.480 0.011 0.000 0.263 55 M C 2.039 178.329 176.300 -0.017 0.000 1.063 55 M CA 2.030 57.316 55.300 -0.023 0.000 1.110 55 M CB -1.582 31.001 32.600 -0.028 0.000 1.374 55 M HN 0.453 nan 8.290 nan 0.000 0.411 56 G N 0.276 109.069 108.800 -0.013 0.000 3.233 56 G HA2 -0.051 3.916 3.960 0.011 0.000 0.227 56 G HA3 -0.051 3.916 3.960 0.011 0.000 0.227 56 G C 0.425 175.319 174.900 -0.010 0.000 1.175 56 G CA -0.282 44.811 45.100 -0.012 0.000 0.781 56 G HN 0.365 nan 8.290 nan 0.000 0.542 57 N N 1.132 119.829 118.700 -0.005 0.000 2.442 57 N HA 0.166 4.913 4.740 0.011 0.000 0.265 57 N C -1.600 173.897 175.510 -0.022 0.000 1.138 57 N CA -1.659 51.390 53.050 -0.003 0.000 0.956 57 N CB 2.281 40.784 38.487 0.026 0.000 1.067 57 N HN -0.128 nan 8.380 nan 0.000 0.474 58 P HA -0.039 nan 4.420 nan 0.000 0.220 58 P C 0.658 177.897 177.300 -0.103 0.000 1.148 58 P CA 1.345 64.410 63.100 -0.057 0.000 0.803 58 P CB 0.438 32.106 31.700 -0.054 0.000 0.782 59 K N -0.680 119.615 120.400 -0.176 0.000 2.103 59 K HA -0.029 4.297 4.320 0.011 0.000 0.204 59 K C 1.931 178.363 176.600 -0.279 0.000 1.052 59 K CA 0.867 56.897 56.287 -0.429 0.000 0.945 59 K CB -0.678 31.329 32.500 -0.821 0.000 0.722 59 K HN -0.032 nan 8.250 nan 0.000 0.443 60 V N 2.023 121.925 119.914 -0.020 0.000 2.261 60 V HA -0.278 3.849 4.120 0.011 0.000 0.246 60 V C 1.999 178.130 176.094 0.061 0.000 1.047 60 V CA 1.755 64.122 62.300 0.113 0.000 1.015 60 V CB -0.387 31.473 31.823 0.063 0.000 0.642 60 V HN 0.282 nan 8.190 nan 0.000 0.446 61 K N 0.460 120.866 120.400 0.010 0.000 2.032 61 K HA -0.167 4.160 4.320 0.011 0.000 0.209 61 K C 2.345 178.955 176.600 0.017 0.000 1.048 61 K CA 1.548 57.837 56.287 0.003 0.000 0.927 61 K CB -0.548 31.944 32.500 -0.014 0.000 0.712 61 K HN 0.459 nan 8.250 nan 0.000 0.441 62 A N 1.356 124.180 122.820 0.007 0.000 1.892 62 A HA -0.269 4.058 4.320 0.011 0.000 0.218 62 A C 2.034 179.677 177.584 0.097 0.000 1.188 62 A CA 2.091 54.142 52.037 0.024 0.000 0.631 62 A CB -0.858 18.130 19.000 -0.021 0.000 0.822 62 A HN 0.374 nan 8.150 nan 0.000 0.447 63 H N -0.545 118.555 119.070 0.050 0.000 2.357 63 H HA 0.022 4.585 4.556 0.012 0.000 0.301 63 H C 2.234 177.638 175.328 0.127 0.000 1.082 63 H CA 1.565 57.707 56.048 0.158 0.000 1.342 63 H CB -0.665 29.308 29.762 0.351 0.000 1.389 63 H HN 0.357 nan 8.280 nan 0.000 0.511 64 G N 0.464 109.290 108.800 0.043 0.000 2.476 64 G HA2 -0.376 3.591 3.960 0.011 0.000 0.218 64 G HA3 -0.376 3.591 3.960 0.011 0.000 0.218 64 G C 1.743 176.630 174.900 -0.022 0.000 1.164 64 G CA 1.024 46.113 45.100 -0.019 0.000 0.768 64 G HN 0.465 nan 8.290 nan 0.000 0.560 65 K N 0.478 120.880 120.400 0.002 0.000 2.032 65 K HA -0.143 4.184 4.320 0.011 0.000 0.209 65 K C 2.432 179.053 176.600 0.035 0.000 1.048 65 K CA 1.785 58.084 56.287 0.020 0.000 0.927 65 K CB -0.232 32.282 32.500 0.022 0.000 0.712 65 K HN 0.294 nan 8.250 nan 0.000 0.441 66 K N 0.080 120.488 120.400 0.013 0.000 2.009 66 K HA -0.143 4.184 4.320 0.011 0.000 0.210 66 K C 1.920 178.532 176.600 0.020 0.000 1.049 66 K CA 1.744 58.045 56.287 0.022 0.000 0.929 66 K CB -0.051 32.462 32.500 0.022 0.000 0.714 66 K HN 0.028 nan 8.250 nan 0.000 0.440 67 V N 1.028 120.895 119.914 -0.078 0.000 2.307 67 V HA -0.231 3.896 4.120 0.011 0.000 0.245 67 V C 2.214 178.384 176.094 0.127 0.000 1.045 67 V CA 1.458 63.759 62.300 0.001 0.000 1.024 67 V CB -0.350 31.425 31.823 -0.081 0.000 0.651 67 V HN 0.307 nan 8.190 nan 0.000 0.449 68 L N 0.874 122.170 121.223 0.121 0.000 2.201 68 L HA 0.008 4.355 4.340 0.011 0.000 0.212 68 L C 2.331 179.420 176.870 0.364 0.000 1.105 68 L CA 1.949 56.937 54.840 0.246 0.000 0.775 68 L CB -1.075 41.089 42.059 0.175 0.000 0.913 68 L HN 0.322 nan 8.230 nan 0.000 0.440 69 G N -1.357 107.589 108.800 0.243 0.000 2.418 69 G HA2 -0.243 3.724 3.960 0.011 0.000 0.217 69 G HA3 -0.243 3.724 3.960 0.011 0.000 0.217 69 G C 1.626 176.672 174.900 0.243 0.000 1.158 69 G CA 0.687 45.924 45.100 0.228 0.000 0.771 69 G HN 0.519 nan 8.290 nan 0.000 0.545 70 A N 0.246 123.211 122.820 0.243 0.000 1.929 70 A HA 0.146 4.472 4.320 0.011 0.000 0.216 70 A C 2.142 179.950 177.584 0.374 0.000 1.176 70 A CA 1.371 53.569 52.037 0.269 0.000 0.628 70 A CB -0.521 18.649 19.000 0.283 0.000 0.816 70 A HN 0.387 nan 8.150 nan 0.000 0.444 71 F N 0.793 120.874 119.950 0.219 0.000 2.095 71 F HA -0.199 4.334 4.527 0.010 0.000 0.298 71 F C 2.686 178.543 175.800 0.095 0.000 1.104 71 F CA 1.926 60.021 58.000 0.159 0.000 1.232 71 F CB -0.373 38.669 39.000 0.069 0.000 0.987 71 F HN 0.232 nan 8.300 nan 0.000 0.475 72 S N 0.130 116.023 115.700 0.321 0.000 2.365 72 S HA -0.252 4.225 4.470 0.011 0.000 0.225 72 S C 1.755 176.370 174.600 0.025 0.000 1.039 72 S CA 1.960 60.299 58.200 0.232 0.000 1.033 72 S CB -0.630 62.885 63.200 0.525 0.000 0.887 72 S HN 0.507 nan 8.310 nan 0.000 0.447 73 D N 0.495 120.939 120.400 0.075 0.000 2.149 73 D HA -0.037 4.609 4.640 0.011 0.000 0.198 73 D C 2.033 178.312 176.300 -0.035 0.000 0.990 73 D CA 1.222 55.235 54.000 0.023 0.000 0.839 73 D CB -0.992 39.823 40.800 0.024 0.000 0.948 73 D HN 0.536 nan 8.370 nan 0.000 0.460 74 G N 0.379 109.130 108.800 -0.082 0.000 2.448 74 G HA2 -0.193 3.774 3.960 0.011 0.000 0.219 74 G HA3 -0.193 3.774 3.960 0.011 0.000 0.219 74 G C 1.460 176.240 174.900 -0.200 0.000 1.127 74 G CA 0.158 45.200 45.100 -0.097 0.000 0.766 74 G HN 0.172 nan 8.290 nan 0.000 0.552 75 L N 1.094 122.104 121.223 -0.355 0.000 2.265 75 L HA 0.127 4.474 4.340 0.011 0.000 0.215 75 L C 2.975 179.679 176.870 -0.277 0.000 1.117 75 L CA 1.202 55.807 54.840 -0.392 0.000 0.782 75 L CB -0.768 40.967 42.059 -0.540 0.000 0.914 75 L HN 0.294 nan 8.230 nan 0.000 0.441 76 A N -2.186 120.469 122.820 -0.275 0.000 2.208 76 A HA -0.034 4.292 4.320 0.011 0.000 0.209 76 A C 0.562 177.748 177.584 -0.664 0.000 1.161 76 A CA 0.461 52.245 52.037 -0.421 0.000 0.782 76 A CB -0.691 18.043 19.000 -0.444 0.000 0.816 76 A HN 0.565 nan 8.150 nan 0.000 0.477 77 H N -1.186 117.792 119.070 -0.154 0.000 2.779 77 H HA 0.354 4.916 4.556 0.011 0.000 0.230 77 H C 0.806 176.057 175.328 -0.128 0.000 1.365 77 H CA -0.399 55.566 56.048 -0.138 0.000 1.086 77 H CB 0.162 29.823 29.762 -0.168 0.000 2.038 77 H HN 0.206 nan 8.280 nan 0.000 0.558 78 L N -0.041 121.133 121.223 -0.081 0.000 2.261 78 L HA -0.164 4.182 4.340 0.011 0.000 0.216 78 L C 1.136 177.976 176.870 -0.050 0.000 1.114 78 L CA 1.185 55.971 54.840 -0.089 0.000 0.777 78 L CB 0.049 42.025 42.059 -0.139 0.000 0.910 78 L HN 0.483 nan 8.230 nan 0.000 0.440 79 D N -0.557 119.824 120.400 -0.032 0.000 2.347 79 D HA -0.049 4.597 4.640 0.011 0.000 0.213 79 D C 0.698 176.992 176.300 -0.010 0.000 0.985 79 D CA 0.726 54.717 54.000 -0.016 0.000 0.879 79 D CB 0.101 40.894 40.800 -0.012 0.000 0.919 79 D HN 0.148 nan 8.370 nan 0.000 0.526 80 N N 0.399 119.097 118.700 -0.003 0.000 2.673 80 N HA 0.125 4.871 4.740 0.011 0.000 0.265 80 N C 1.064 176.553 175.510 -0.034 0.000 1.709 80 N CA -0.056 52.979 53.050 -0.026 0.000 0.792 80 N CB 0.354 38.820 38.487 -0.034 0.000 1.286 80 N HN -0.008 nan 8.380 nan 0.000 0.506 81 L N 0.437 121.657 121.223 -0.005 0.000 2.017 81 L HA -0.132 4.215 4.340 0.011 0.000 0.208 81 L C 2.138 179.060 176.870 0.087 0.000 1.073 81 L CA 1.273 56.159 54.840 0.077 0.000 0.745 81 L CB -0.069 42.039 42.059 0.082 0.000 0.894 81 L HN 0.230 nan 8.230 nan 0.000 0.432 82 K N -0.015 120.380 120.400 -0.010 0.000 2.020 82 K HA -0.167 4.159 4.320 0.011 0.000 0.212 82 K C 2.108 178.702 176.600 -0.010 0.000 1.050 82 K CA 1.540 57.801 56.287 -0.042 0.000 0.929 82 K CB -0.585 31.779 32.500 -0.227 0.000 0.714 82 K HN 0.414 nan 8.250 nan 0.000 0.443 83 G N 0.222 108.987 108.800 -0.057 0.000 2.422 83 G HA2 -0.224 3.742 3.960 0.011 0.000 0.218 83 G HA3 -0.224 3.742 3.960 0.011 0.000 0.218 83 G C 1.450 176.262 174.900 -0.147 0.000 1.146 83 G CA 1.279 46.332 45.100 -0.079 0.000 0.769 83 G HN 0.240 nan 8.290 nan 0.000 0.547 84 T N 0.538 114.952 114.554 -0.234 0.000 2.821 84 T HA -0.017 4.340 4.350 0.011 0.000 0.267 84 T C 1.634 176.015 174.700 -0.530 0.000 1.046 84 T CA 0.745 62.561 62.100 -0.474 0.000 1.139 84 T CB -0.247 68.218 68.868 -0.671 0.000 0.871 84 T HN 0.293 nan 8.240 nan 0.000 0.454 85 F N 0.524 120.419 119.950 -0.091 0.000 2.664 85 F HA 0.483 5.016 4.527 0.010 0.000 0.303 85 F C 2.115 177.901 175.800 -0.024 0.000 1.092 85 F CA -0.516 57.442 58.000 -0.070 0.000 1.305 85 F CB -0.155 38.780 39.000 -0.108 0.000 1.054 85 F HN 0.075 nan 8.300 nan 0.000 0.565 86 A N 0.185 123.066 122.820 0.102 0.000 1.917 86 A HA -0.216 4.111 4.320 0.011 0.000 0.219 86 A C 2.275 179.915 177.584 0.094 0.000 1.182 86 A CA 2.601 54.702 52.037 0.107 0.000 0.633 86 A CB -1.116 17.924 19.000 0.068 0.000 0.819 86 A HN 0.311 nan 8.150 nan 0.000 0.448 87 T N 0.338 114.928 114.554 0.061 0.000 2.737 87 T HA -0.064 4.292 4.350 0.011 0.000 0.265 87 T C 1.819 176.582 174.700 0.106 0.000 1.038 87 T CA 1.431 63.566 62.100 0.059 0.000 1.144 87 T CB -0.370 68.513 68.868 0.025 0.000 0.866 87 T HN 0.362 nan 8.240 nan 0.000 0.434 88 L N 0.889 122.208 121.223 0.160 0.000 2.131 88 L HA -0.093 4.253 4.340 0.011 0.000 0.210 88 L C 2.888 179.939 176.870 0.301 0.000 1.092 88 L CA 0.896 55.894 54.840 0.262 0.000 0.759 88 L CB -0.591 41.652 42.059 0.308 0.000 0.903 88 L HN 0.298 nan 8.230 nan 0.000 0.435 89 S N -0.077 115.745 115.700 0.204 0.000 2.353 89 S HA -0.289 4.188 4.470 0.011 0.000 0.222 89 S C 1.969 176.670 174.600 0.168 0.000 1.035 89 S CA 1.910 60.237 58.200 0.213 0.000 1.025 89 S CB -0.154 63.177 63.200 0.217 0.000 0.902 89 S HN 0.467 nan 8.310 nan 0.000 0.440 90 E N -0.152 120.110 120.200 0.104 0.000 2.110 90 E HA -0.175 4.182 4.350 0.011 0.000 0.193 90 E C 2.128 178.723 176.600 -0.008 0.000 0.988 90 E CA 1.288 57.703 56.400 0.024 0.000 0.804 90 E CB -0.248 29.468 29.700 0.026 0.000 0.745 90 E HN 0.509 nan 8.360 nan 0.000 0.458 91 L N 0.425 121.677 121.223 0.047 0.000 2.017 91 L HA -0.177 4.170 4.340 0.011 0.000 0.208 91 L C 1.973 178.791 176.870 -0.086 0.000 1.073 91 L CA 2.090 56.920 54.840 -0.017 0.000 0.745 91 L CB -0.523 41.542 42.059 0.010 0.000 0.894 91 L HN 0.158 nan 8.230 nan 0.000 0.432 92 H N -1.992 117.079 119.070 0.001 0.000 2.421 92 H HA -0.155 4.409 4.556 0.014 0.000 0.298 92 H C 2.320 177.584 175.328 -0.108 0.000 1.087 92 H CA 1.717 57.801 56.048 0.060 0.000 1.330 92 H CB -0.392 29.588 29.762 0.364 0.000 1.388 92 H HN 0.579 nan 8.280 nan 0.000 0.526 93 C N 0.337 119.454 119.300 -0.305 0.000 2.675 93 C HA -0.095 4.371 4.460 0.011 0.000 0.285 93 C C 2.303 177.084 174.990 -0.349 0.000 1.282 93 C CA 1.018 59.587 59.018 -0.747 0.000 1.708 93 C CB -0.507 26.462 27.740 -1.285 0.000 2.134 93 C HN 0.536 nan 8.230 nan 0.000 0.494 94 D N 0.564 120.826 120.400 -0.231 0.000 2.123 94 D HA -0.089 4.558 4.640 0.011 0.000 0.196 94 D C 2.252 178.396 176.300 -0.260 0.000 0.992 94 D CA 1.319 55.239 54.000 -0.134 0.000 0.833 94 D CB -0.271 40.519 40.800 -0.015 0.000 0.954 94 D HN 0.521 nan 8.370 nan 0.000 0.455 95 K N -0.308 119.901 120.400 -0.319 0.000 2.262 95 K HA 0.224 4.550 4.320 0.011 0.000 0.200 95 K C 2.217 178.510 176.600 -0.512 0.000 1.058 95 K CA 0.152 56.239 56.287 -0.335 0.000 0.974 95 K CB 0.068 32.466 32.500 -0.169 0.000 0.910 95 K HN 0.193 nan 8.250 nan 0.000 0.484 96 L N 0.290 121.245 121.223 -0.447 0.000 2.416 96 L HA 0.118 4.464 4.340 0.011 0.000 0.216 96 L C -0.185 176.568 176.870 -0.195 0.000 1.098 96 L CA 0.106 54.761 54.840 -0.309 0.000 0.840 96 L CB -0.522 41.371 42.059 -0.277 0.000 0.981 96 L HN 0.293 nan 8.230 nan 0.000 0.462 97 H N -0.970 118.113 119.070 0.023 0.000 2.770 97 H HA -0.105 4.456 4.556 0.009 0.000 0.309 97 H C -0.215 175.202 175.328 0.149 0.000 1.206 97 H CA 0.157 56.258 56.048 0.090 0.000 1.147 97 H CB -2.171 27.654 29.762 0.104 0.000 1.422 97 H HN 0.088 nan 8.280 nan 0.000 0.420 98 V N 1.594 121.566 119.914 0.096 0.000 2.406 98 V HA 0.035 4.162 4.120 0.011 0.000 0.272 98 V C 1.016 177.087 176.094 -0.039 0.000 1.043 98 V CA -0.467 61.708 62.300 -0.208 0.000 0.915 98 V CB 1.718 33.293 31.823 -0.413 0.000 0.988 98 V HN 0.273 nan 8.190 nan 0.000 0.466 99 D N 8.090 128.472 120.400 -0.029 0.000 2.434 99 D HA 0.099 4.746 4.640 0.011 0.000 0.252 99 D C -1.497 174.528 176.300 -0.458 0.000 1.185 99 D CA -1.797 52.137 54.000 -0.109 0.000 0.886 99 D CB 1.777 42.593 40.800 0.028 0.000 1.148 99 D HN 0.237 nan 8.370 nan 0.000 0.483 100 P HA -0.119 nan 4.420 nan 0.000 0.228 100 P C 0.893 177.878 177.300 -0.525 0.000 1.151 100 P CA 0.627 63.228 63.100 -0.831 0.000 0.770 100 P CB 0.290 31.671 31.700 -0.532 0.000 0.786 101 E N 0.605 120.614 120.200 -0.320 0.000 2.204 101 E HA -0.179 4.178 4.350 0.011 0.000 0.195 101 E C 1.751 178.242 176.600 -0.182 0.000 0.990 101 E CA 1.207 57.507 56.400 -0.167 0.000 0.821 101 E CB -0.963 28.692 29.700 -0.076 0.000 0.750 101 E HN 0.136 nan 8.360 nan 0.000 0.477 102 N N -0.262 118.265 118.700 -0.289 0.000 2.223 102 N HA -0.149 4.598 4.740 0.011 0.000 0.185 102 N C 1.297 176.707 175.510 -0.167 0.000 1.016 102 N CA 1.127 54.041 53.050 -0.226 0.000 0.863 102 N CB -0.277 38.054 38.487 -0.261 0.000 0.983 102 N HN 0.256 nan 8.380 nan 0.000 0.429 103 F N 1.540 121.444 119.950 -0.077 0.000 2.234 103 F HA 0.018 4.551 4.527 0.009 0.000 0.299 103 F C 2.425 178.185 175.800 -0.066 0.000 1.087 103 F CA 0.531 58.477 58.000 -0.090 0.000 1.340 103 F CB -0.623 38.296 39.000 -0.135 0.000 1.031 103 F HN -0.062 nan 8.300 nan 0.000 0.500 104 R N 0.123 120.665 120.500 0.070 0.000 2.075 104 R HA -0.063 4.284 4.340 0.011 0.000 0.232 104 R C 2.224 178.515 176.300 -0.014 0.000 1.126 104 R CA 1.075 57.192 56.100 0.027 0.000 0.963 104 R CB -0.600 29.699 30.300 -0.002 0.000 0.858 104 R HN 0.292 nan 8.270 nan 0.000 0.435 105 L N 0.332 121.508 121.223 -0.079 0.000 2.056 105 L HA -0.174 4.173 4.340 0.011 0.000 0.207 105 L C 2.365 179.211 176.870 -0.040 0.000 1.078 105 L CA 0.688 55.425 54.840 -0.171 0.000 0.749 105 L CB -0.431 41.419 42.059 -0.348 0.000 0.901 105 L HN 0.188 nan 8.230 nan 0.000 0.433 106 L N 0.356 121.586 121.223 0.011 0.000 2.046 106 L HA -0.076 4.271 4.340 0.011 0.000 0.208 106 L C 2.368 179.249 176.870 0.018 0.000 1.077 106 L CA 2.093 56.956 54.840 0.038 0.000 0.747 106 L CB -1.095 41.008 42.059 0.073 0.000 0.896 106 L HN 0.138 nan 8.230 nan 0.000 0.432 107 G N -0.647 108.175 108.800 0.036 0.000 2.446 107 G HA2 -0.342 3.625 3.960 0.011 0.000 0.217 107 G HA3 -0.342 3.625 3.960 0.011 0.000 0.217 107 G C 1.463 176.395 174.900 0.054 0.000 1.168 107 G CA 0.953 46.080 45.100 0.046 0.000 0.771 107 G HN 0.457 nan 8.290 nan 0.000 0.551 108 N N 0.185 118.917 118.700 0.054 0.000 2.142 108 N HA -0.074 4.672 4.740 0.011 0.000 0.186 108 N C 2.341 177.894 175.510 0.071 0.000 1.023 108 N CA 0.979 54.073 53.050 0.074 0.000 0.852 108 N CB -0.484 38.045 38.487 0.069 0.000 0.998 108 N HN 0.194 nan 8.380 nan 0.000 0.424 109 V N 1.382 121.338 119.914 0.070 0.000 2.343 109 V HA -0.165 3.962 4.120 0.011 0.000 0.247 109 V C 2.363 178.452 176.094 -0.008 0.000 1.051 109 V CA 0.933 63.265 62.300 0.054 0.000 1.036 109 V CB -0.521 31.348 31.823 0.078 0.000 0.654 109 V HN 0.195 nan 8.190 nan 0.000 0.451 110 L N 0.059 121.266 121.223 -0.027 0.000 2.043 110 L HA -0.159 4.187 4.340 0.011 0.000 0.212 110 L C 2.365 179.182 176.870 -0.089 0.000 1.075 110 L CA 1.938 56.733 54.840 -0.076 0.000 0.752 110 L CB -0.564 41.416 42.059 -0.131 0.000 0.891 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.203 118.696 119.914 -0.024 0.000 2.332 111 V HA -0.370 3.756 4.120 0.011 0.000 0.248 111 V C 2.633 178.645 176.094 -0.137 0.000 1.055 111 V CA 1.923 64.212 62.300 -0.019 0.000 1.038 111 V CB -0.777 31.151 31.823 0.175 0.000 0.651 111 V HN 0.666 nan 8.190 nan 0.000 0.450 112 C N -0.828 118.440 119.300 -0.053 0.000 2.429 112 C HA -0.109 4.357 4.460 0.011 0.000 0.277 112 C C 2.743 177.674 174.990 -0.099 0.000 1.262 112 C CA 0.906 59.892 59.018 -0.054 0.000 1.733 112 C CB -0.816 26.909 27.740 -0.025 0.000 2.010 112 C HN 0.445 nan 8.230 nan 0.000 0.483 113 V N 0.896 120.746 119.914 -0.107 0.000 2.427 113 V HA -0.180 3.947 4.120 0.011 0.000 0.248 113 V C 2.296 178.302 176.094 -0.146 0.000 1.051 113 V CA 1.681 63.931 62.300 -0.084 0.000 1.048 113 V CB -0.556 31.216 31.823 -0.086 0.000 0.666 113 V HN 0.552 nan 8.190 nan 0.000 0.456 114 L N 0.119 121.162 121.223 -0.300 0.000 2.017 114 L HA -0.159 4.187 4.340 0.011 0.000 0.208 114 L C 2.768 179.334 176.870 -0.506 0.000 1.073 114 L CA 1.657 56.248 54.840 -0.415 0.000 0.745 114 L CB -0.901 40.729 42.059 -0.714 0.000 0.894 114 L HN 0.352 nan 8.230 nan 0.000 0.432 115 A N -0.949 121.434 122.820 -0.729 0.000 1.877 115 A HA -0.288 4.038 4.320 0.011 0.000 0.216 115 A C 2.267 179.840 177.584 -0.019 0.000 1.186 115 A CA 1.822 53.679 52.037 -0.300 0.000 0.620 115 A CB -1.047 17.917 19.000 -0.060 0.000 0.822 115 A HN 0.533 nan 8.150 nan 0.000 0.443 116 H N -1.954 117.039 119.070 -0.129 0.000 2.319 116 H HA -0.244 4.318 4.556 0.011 0.000 0.299 116 H C 2.180 177.433 175.328 -0.125 0.000 1.092 116 H CA 2.192 58.183 56.048 -0.096 0.000 1.302 116 H CB -0.144 29.562 29.762 -0.095 0.000 1.373 116 H HN 0.759 nan 8.280 nan 0.000 0.497 117 H N -0.801 118.072 119.070 -0.329 0.000 2.357 117 H HA -0.088 4.475 4.556 0.011 0.000 0.301 117 H C 1.666 176.621 175.328 -0.622 0.000 1.082 117 H CA 2.081 57.775 56.048 -0.590 0.000 1.342 117 H CB -0.108 29.210 29.762 -0.739 0.000 1.389 117 H HN 0.261 nan 8.280 nan 0.000 0.511 118 F N -0.224 119.710 119.950 -0.026 0.000 2.698 118 F HA 0.199 4.732 4.527 0.011 0.000 0.295 118 F C 2.005 177.809 175.800 0.005 0.000 1.124 118 F CA 0.301 58.305 58.000 0.007 0.000 1.426 118 F CB 0.139 39.203 39.000 0.108 0.000 1.120 118 F HN 0.476 nan 8.300 nan 0.000 0.583 119 G N 1.105 109.979 108.800 0.124 0.000 2.596 119 G HA2 -0.447 3.519 3.960 0.011 0.000 0.295 119 G HA3 -0.447 3.519 3.960 0.011 0.000 0.295 119 G C 1.166 176.173 174.900 0.179 0.000 1.240 119 G CA 0.549 45.712 45.100 0.104 0.000 0.985 119 G HN 0.260 nan 8.290 nan 0.000 0.555 120 K N 0.874 121.348 120.400 0.123 0.000 2.228 120 K HA -0.178 4.148 4.320 0.011 0.000 0.205 120 K C 2.383 179.062 176.600 0.132 0.000 1.045 120 K CA 2.173 58.529 56.287 0.114 0.000 0.931 120 K CB -0.207 32.336 32.500 0.071 0.000 0.727 120 K HN 0.618 nan 8.250 nan 0.000 0.458 121 E N -0.526 119.777 120.200 0.170 0.000 2.268 121 E HA -0.148 4.209 4.350 0.011 0.000 0.195 121 E C -0.078 176.638 176.600 0.193 0.000 0.995 121 E CA 0.262 56.757 56.400 0.159 0.000 0.836 121 E CB 0.051 29.856 29.700 0.175 0.000 0.763 121 E HN 0.139 nan 8.360 nan 0.000 0.491 122 F N 2.770 122.777 119.950 0.096 0.000 2.626 122 F HA 0.122 4.656 4.527 0.011 0.000 0.353 122 F C 0.210 176.056 175.800 0.075 0.000 1.230 122 F CA -0.390 57.660 58.000 0.084 0.000 1.298 122 F CB -0.409 38.663 39.000 0.119 0.000 1.670 122 F HN -0.148 nan 8.300 nan 0.000 0.633 123 T N 1.616 116.106 114.554 -0.107 0.000 2.748 123 T HA 0.190 4.546 4.350 0.011 0.000 0.304 123 T C -1.558 173.039 174.700 -0.171 0.000 1.041 123 T CA -1.313 60.737 62.100 -0.082 0.000 1.033 123 T CB 0.925 69.763 68.868 -0.049 0.000 0.995 123 T HN 0.179 nan 8.240 nan 0.000 0.536 124 P HA -0.019 nan 4.420 nan 0.000 0.215 124 P C -1.429 175.810 177.300 -0.102 0.000 1.157 124 P CA 1.314 64.370 63.100 -0.074 0.000 0.874 124 P CB -1.266 30.421 31.700 -0.021 0.000 0.790 125 P HA -0.098 nan 4.420 nan 0.000 0.217 125 P C 1.673 178.905 177.300 -0.113 0.000 1.150 125 P CA 1.012 64.064 63.100 -0.080 0.000 0.832 125 P CB -0.526 31.140 31.700 -0.057 0.000 0.787 126 V N 0.177 119.985 119.914 -0.176 0.000 2.343 126 V HA -0.271 3.855 4.120 0.011 0.000 0.247 126 V C 2.812 178.752 176.094 -0.257 0.000 1.051 126 V CA 1.943 64.125 62.300 -0.198 0.000 1.036 126 V CB -1.249 30.434 31.823 -0.233 0.000 0.654 126 V HN 0.192 nan 8.190 nan 0.000 0.451 127 Q N 0.083 119.561 119.800 -0.538 0.000 2.030 127 Q HA -0.262 4.084 4.340 0.011 0.000 0.204 127 Q C 2.273 178.267 176.000 -0.011 0.000 0.986 127 Q CA 2.319 57.897 55.803 -0.375 0.000 0.843 127 Q CB -0.330 28.275 28.738 -0.222 0.000 0.904 127 Q HN 0.616 nan 8.270 nan 0.000 0.420 128 A N 0.672 123.467 122.820 -0.041 0.000 1.940 128 A HA -0.159 4.167 4.320 0.011 0.000 0.219 128 A C 2.252 179.837 177.584 0.003 0.000 1.176 128 A CA 1.862 53.899 52.037 0.000 0.000 0.631 128 A CB -0.940 18.049 19.000 -0.017 0.000 0.814 128 A HN 0.595 nan 8.150 nan 0.000 0.446 129 A N -1.565 121.239 122.820 -0.027 0.000 1.873 129 A HA -0.045 4.282 4.320 0.011 0.000 0.215 129 A C 2.080 179.614 177.584 -0.082 0.000 1.186 129 A CA 1.457 53.442 52.037 -0.088 0.000 0.616 129 A CB -0.820 18.094 19.000 -0.142 0.000 0.823 129 A HN 0.556 nan 8.150 nan 0.000 0.442 130 Y N 0.338 120.663 120.300 0.042 0.000 2.274 130 Y HA -0.215 4.341 4.550 0.011 0.000 0.290 130 Y C 2.845 178.819 175.900 0.123 0.000 1.145 130 Y CA 1.729 59.911 58.100 0.137 0.000 1.203 130 Y CB -0.035 38.602 38.460 0.294 0.000 0.984 130 Y HN 0.324 nan 8.280 nan 0.000 0.533 131 Q N 0.424 120.359 119.800 0.226 0.000 2.124 131 Q HA -0.183 4.164 4.340 0.011 0.000 0.202 131 Q C 2.011 178.067 176.000 0.094 0.000 0.977 131 Q CA 1.404 57.302 55.803 0.158 0.000 0.850 131 Q CB -0.257 28.554 28.738 0.120 0.000 0.901 131 Q HN 0.521 nan 8.270 nan 0.000 0.429 132 K N -0.048 120.378 120.400 0.044 0.000 2.097 132 K HA -0.073 4.254 4.320 0.011 0.000 0.205 132 K C 2.213 178.810 176.600 -0.005 0.000 1.050 132 K CA 1.099 57.389 56.287 0.005 0.000 0.938 132 K CB -0.044 32.435 32.500 -0.034 0.000 0.718 132 K HN -0.027 nan 8.250 nan 0.000 0.442 133 V N 1.459 121.364 119.914 -0.016 0.000 2.307 133 V HA -0.226 3.900 4.120 0.011 0.000 0.245 133 V C 2.396 178.526 176.094 0.060 0.000 1.045 133 V CA 1.917 64.197 62.300 -0.034 0.000 1.024 133 V CB -0.492 31.256 31.823 -0.125 0.000 0.651 133 V HN 0.252 nan 8.190 nan 0.000 0.449 134 V N -0.677 119.340 119.914 0.171 0.000 2.427 134 V HA -0.113 4.013 4.120 0.011 0.000 0.248 134 V C 2.471 178.624 176.094 0.098 0.000 1.051 134 V CA 1.826 64.251 62.300 0.208 0.000 1.048 134 V CB -1.356 30.596 31.823 0.216 0.000 0.666 134 V HN 0.377 nan 8.190 nan 0.000 0.456 135 A N 1.465 124.328 122.820 0.071 0.000 1.902 135 A HA 0.043 4.370 4.320 0.011 0.000 0.217 135 A C 2.408 179.997 177.584 0.009 0.000 1.181 135 A CA 2.052 54.113 52.037 0.040 0.000 0.623 135 A CB -1.531 17.491 19.000 0.036 0.000 0.818 135 A HN 0.708 nan 8.150 nan 0.000 0.443 136 G N -0.629 108.166 108.800 -0.008 0.000 2.421 136 G HA2 -0.113 3.854 3.960 0.011 0.000 0.216 136 G HA3 -0.113 3.854 3.960 0.011 0.000 0.216 136 G C 1.520 176.375 174.900 -0.076 0.000 1.171 136 G CA 1.235 46.313 45.100 -0.037 0.000 0.775 136 G HN 0.313 nan 8.290 nan 0.000 0.543 137 V N 1.514 121.361 119.914 -0.112 0.000 2.343 137 V HA -0.114 4.013 4.120 0.011 0.000 0.247 137 V C 3.324 179.234 176.094 -0.307 0.000 1.051 137 V CA 2.005 64.139 62.300 -0.278 0.000 1.036 137 V CB -0.776 30.882 31.823 -0.274 0.000 0.654 137 V HN 0.481 nan 8.190 nan 0.000 0.451 138 A N -0.106 122.633 122.820 -0.134 0.000 1.877 138 A HA -0.255 4.072 4.320 0.011 0.000 0.216 138 A C 2.144 179.702 177.584 -0.043 0.000 1.186 138 A CA 2.067 54.069 52.037 -0.058 0.000 0.620 138 A CB -0.756 18.291 19.000 0.079 0.000 0.822 138 A HN 0.608 nan 8.150 nan 0.000 0.443 139 N N -0.047 118.636 118.700 -0.028 0.000 2.166 139 N HA -0.135 4.611 4.740 0.011 0.000 0.186 139 N C 1.958 177.475 175.510 0.011 0.000 1.019 139 N CA 1.250 54.305 53.050 0.009 0.000 0.856 139 N CB -0.185 38.307 38.487 0.008 0.000 0.993 139 N HN 0.485 nan 8.380 nan 0.000 0.426 140 A N 1.148 123.932 122.820 -0.061 0.000 1.930 140 A HA -0.021 4.305 4.320 0.011 0.000 0.217 140 A C 2.207 179.784 177.584 -0.011 0.000 1.175 140 A CA 0.735 52.762 52.037 -0.017 0.000 0.627 140 A CB -0.520 18.494 19.000 0.022 0.000 0.815 140 A HN 0.194 nan 8.150 nan 0.000 0.443 141 L N -1.068 120.011 121.223 -0.241 0.000 2.291 141 L HA -0.073 4.273 4.340 0.011 0.000 0.214 141 L C 2.660 179.552 176.870 0.036 0.000 1.120 141 L CA 0.749 55.381 54.840 -0.346 0.000 0.799 141 L CB -0.166 41.207 42.059 -1.143 0.000 0.925 141 L HN 0.443 nan 8.230 nan 0.000 0.446 142 A N -2.089 120.793 122.820 0.104 0.000 2.195 142 A HA -0.117 4.210 4.320 0.011 0.000 0.210 142 A C 2.058 179.811 177.584 0.281 0.000 1.165 142 A CA 0.117 52.236 52.037 0.138 0.000 0.806 142 A CB -0.641 18.364 19.000 0.009 0.000 0.847 142 A HN 0.404 nan 8.150 nan 0.000 0.482 143 H N 0.573 119.741 119.070 0.164 0.000 2.387 143 H HA -0.060 4.502 4.556 0.011 0.000 0.299 143 H C 0.589 176.035 175.328 0.196 0.000 1.099 143 H CA 1.428 57.564 56.048 0.146 0.000 1.315 143 H CB 0.260 30.077 29.762 0.092 0.000 1.380 143 H HN 0.186 nan 8.280 nan 0.000 0.513 144 K N 0.530 121.050 120.400 0.201 0.000 2.437 144 K HA 0.022 4.349 4.320 0.011 0.000 0.198 144 K C -0.487 176.233 176.600 0.200 0.000 1.024 144 K CA -0.154 56.202 56.287 0.115 0.000 1.148 144 K CB -0.378 32.191 32.500 0.116 0.000 0.860 144 K HN 0.316 nan 8.250 nan 0.000 0.515 145 Y N 1.293 121.659 120.300 0.111 0.000 2.346 145 Y HA 0.009 4.566 4.550 0.012 0.000 0.330 145 Y C 1.128 177.120 175.900 0.152 0.000 1.178 145 Y CA 0.087 58.263 58.100 0.127 0.000 1.331 145 Y CB 0.602 39.109 38.460 0.079 0.000 1.253 145 Y HN 0.298 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496