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 3e1b_1_N DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.118 176.094 0.041 0.000 1.182 3 V CA 0.000 62.326 62.300 0.043 0.000 1.235 3 V CB 0.000 31.854 31.823 0.051 0.000 1.184 4 K N 2.284 122.704 120.400 0.033 0.000 2.640 4 K HA -0.035 4.294 4.320 0.016 0.000 0.193 4 K C 0.772 177.390 176.600 0.030 0.000 1.036 4 K CA 1.229 57.533 56.287 0.029 0.000 0.962 4 K CB -1.907 30.608 32.500 0.025 0.000 0.791 4 K HN 0.826 nan 8.250 nan 0.000 0.491 5 C N 0.423 119.743 119.300 0.034 0.000 2.574 5 C HA 0.616 5.085 4.460 0.016 0.000 0.335 5 C C -0.040 174.973 174.990 0.039 0.000 1.493 5 C CA -1.280 57.759 59.018 0.035 0.000 2.217 5 C CB 0.405 28.166 27.740 0.035 0.000 2.056 5 C HN 0.659 nan 8.230 nan 0.000 0.607 6 K N -0.119 120.305 120.400 0.039 0.000 2.464 6 K HA 0.652 4.982 4.320 0.016 0.000 0.253 6 K C -3.001 173.631 176.600 0.053 0.000 0.933 6 K CA -0.952 55.361 56.287 0.042 0.000 0.801 6 K CB 0.774 33.291 32.500 0.028 0.000 1.271 6 K HN 0.636 nan 8.250 nan 0.000 0.430 7 P HA 0.016 nan 4.420 nan 0.000 0.270 7 P C 0.094 177.463 177.300 0.114 0.000 1.242 7 P CA -0.130 63.003 63.100 0.054 0.000 0.768 7 P CB 1.441 33.147 31.700 0.011 0.000 0.820 8 T N 1.346 115.947 114.554 0.078 0.000 2.985 8 T HA -0.053 4.307 4.350 0.016 0.000 0.266 8 T C 0.545 175.312 174.700 0.113 0.000 1.076 8 T CA 0.688 62.845 62.100 0.096 0.000 1.135 8 T CB -0.474 68.428 68.868 0.057 0.000 0.890 8 T HN 0.560 nan 8.240 nan 0.000 0.480 9 S N 2.863 118.589 115.700 0.043 0.000 3.509 9 S HA -0.090 4.389 4.470 0.016 0.000 0.314 9 S C -2.558 172.070 174.600 0.047 0.000 0.844 9 S CA -0.113 58.087 58.200 0.001 0.000 1.361 9 S CB -0.646 62.506 63.200 -0.080 0.000 1.359 9 S HN 0.520 nan 8.310 nan 0.000 0.501 10 P HA 0.396 nan 4.420 nan 0.000 0.274 10 P C 0.804 178.122 177.300 0.030 0.000 1.231 10 P CA -0.295 62.826 63.100 0.035 0.000 0.790 10 P CB 0.395 32.110 31.700 0.026 0.000 0.951 11 G N 2.132 110.953 108.800 0.036 0.000 2.647 11 G HA2 0.017 3.987 3.960 0.016 0.000 0.234 11 G HA3 0.017 3.987 3.960 0.016 0.000 0.234 11 G C 0.106 175.020 174.900 0.022 0.000 1.252 11 G CA -0.474 44.645 45.100 0.031 0.000 0.846 11 G HN 0.420 nan 8.290 nan 0.000 0.589 12 R N -0.296 120.213 120.500 0.015 0.000 2.863 12 R HA 0.129 4.479 4.340 0.016 0.000 0.273 12 R C 1.206 177.518 176.300 0.020 0.000 1.057 12 R CA -0.475 55.630 56.100 0.008 0.000 1.191 12 R CB 0.335 30.631 30.300 -0.007 0.000 1.104 12 R HN 0.449 nan 8.270 nan 0.000 0.519 13 R N 1.426 121.938 120.500 0.019 0.000 2.756 13 R HA -0.110 4.239 4.340 0.016 0.000 0.264 13 R C 0.111 176.442 176.300 0.051 0.000 1.026 13 R CA 0.250 56.373 56.100 0.039 0.000 1.121 13 R CB 0.286 30.604 30.300 0.029 0.000 0.999 13 R HN 0.613 nan 8.270 nan 0.000 0.449 14 H N 3.920 122.991 119.070 0.001 0.000 3.513 14 H HA 0.038 4.603 4.556 0.016 0.000 0.253 14 H C 0.761 176.089 175.328 -0.002 0.000 1.514 14 H CA 0.338 56.386 56.048 -0.000 0.000 1.565 14 H CB -0.071 29.690 29.762 -0.001 0.000 1.776 14 H HN 0.384 nan 8.280 nan 0.000 0.562 15 V N 2.638 122.429 119.914 -0.206 0.000 3.612 15 V HA 0.187 4.317 4.120 0.016 0.000 0.268 15 V C 0.602 176.561 176.094 -0.224 0.000 1.365 15 V CA 0.533 62.733 62.300 -0.168 0.000 1.044 15 V CB 0.277 32.056 31.823 -0.073 0.000 0.820 15 V HN 0.300 nan 8.190 nan 0.000 0.444 16 V N -3.322 116.418 119.914 -0.290 0.000 3.182 16 V HA 0.555 4.685 4.120 0.016 0.000 0.308 16 V C 0.850 176.801 176.094 -0.238 0.000 1.240 16 V CA -0.792 61.376 62.300 -0.220 0.000 1.063 16 V CB 1.678 33.433 31.823 -0.113 0.000 1.076 16 V HN 0.020 nan 8.190 nan 0.000 0.446 17 K N 0.322 120.644 120.400 -0.129 0.000 2.280 17 K HA 0.038 4.368 4.320 0.016 0.000 0.202 17 K C 0.535 177.112 176.600 -0.038 0.000 1.047 17 K CA 1.711 57.959 56.287 -0.065 0.000 0.942 17 K CB -0.110 32.362 32.500 -0.046 0.000 0.739 17 K HN 0.869 nan 8.250 nan 0.000 0.457 18 V N -1.784 118.105 119.914 -0.042 0.000 2.289 18 V HA 0.190 4.320 4.120 0.016 0.000 0.272 18 V C 0.879 176.965 176.094 -0.013 0.000 1.026 18 V CA -0.676 61.615 62.300 -0.015 0.000 0.807 18 V CB 1.079 32.898 31.823 -0.007 0.000 1.044 18 V HN -0.225 nan 8.190 nan 0.000 0.443 19 V N 3.991 123.907 119.914 0.004 0.000 2.231 19 V HA -0.088 4.042 4.120 0.016 0.000 0.240 19 V C 1.661 177.769 176.094 0.024 0.000 1.039 19 V CA 2.011 64.321 62.300 0.018 0.000 0.998 19 V CB -0.321 31.531 31.823 0.048 0.000 0.639 19 V HN 1.090 nan 8.190 nan 0.000 0.451 20 N N 1.537 120.256 118.700 0.032 0.000 2.399 20 N HA 0.116 4.866 4.740 0.016 0.000 0.250 20 N C -2.679 172.849 175.510 0.029 0.000 1.272 20 N CA -0.972 52.099 53.050 0.035 0.000 0.928 20 N CB 0.450 38.962 38.487 0.042 0.000 1.158 20 N HN 0.143 nan 8.380 nan 0.000 0.463 21 P HA 0.062 nan 4.420 nan 0.000 0.293 21 P C -0.264 177.060 177.300 0.040 0.000 1.298 21 P CA -0.299 62.825 63.100 0.039 0.000 0.757 21 P CB 0.140 31.864 31.700 0.039 0.000 1.262 22 E N -0.317 119.908 120.200 0.041 0.000 2.653 22 E HA -0.102 4.258 4.350 0.016 0.000 0.264 22 E C 0.079 176.705 176.600 0.043 0.000 0.949 22 E CA 0.671 57.105 56.400 0.056 0.000 0.953 22 E CB -0.301 29.392 29.700 -0.013 0.000 0.925 22 E HN 0.366 nan 8.360 nan 0.000 0.475 23 L N 4.038 125.306 121.223 0.076 0.000 2.781 23 L HA 0.232 4.582 4.340 0.016 0.000 0.245 23 L C -0.091 176.784 176.870 0.009 0.000 1.118 23 L CA -0.235 54.622 54.840 0.028 0.000 0.918 23 L CB 0.085 42.154 42.059 0.016 0.000 1.246 23 L HN 0.645 nan 8.230 nan 0.000 0.526 24 H N 2.509 121.581 119.070 0.003 0.000 3.221 24 H HA -0.102 4.463 4.556 0.016 0.000 0.272 24 H C -0.071 175.244 175.328 -0.021 0.000 0.865 24 H CA 1.103 57.161 56.048 0.016 0.000 1.419 24 H CB 0.054 29.856 29.762 0.066 0.000 1.377 24 H HN 0.213 nan 8.280 nan 0.000 0.535 25 K N 1.654 121.998 120.400 -0.093 0.000 2.126 25 K HA 0.380 4.709 4.320 0.016 0.000 0.257 25 K C 1.188 177.797 176.600 0.016 0.000 1.007 25 K CA 0.295 56.559 56.287 -0.037 0.000 0.928 25 K CB 1.145 33.614 32.500 -0.052 0.000 1.013 25 K HN 0.827 nan 8.250 nan 0.000 0.473 26 G N 1.270 110.087 108.800 0.028 0.000 2.141 26 G HA2 -0.293 3.677 3.960 0.016 0.000 0.231 26 G HA3 -0.293 3.677 3.960 0.016 0.000 0.231 26 G C 0.482 175.432 174.900 0.084 0.000 0.984 26 G CA 0.757 45.889 45.100 0.053 0.000 0.660 26 G HN 0.664 nan 8.290 nan 0.000 0.525 27 K N -0.608 119.840 120.400 0.081 0.000 2.481 27 K HA 0.303 4.633 4.320 0.016 0.000 0.210 27 K C -2.480 174.162 176.600 0.071 0.000 1.161 27 K CA -0.222 56.123 56.287 0.098 0.000 1.023 27 K CB 1.028 33.618 32.500 0.151 0.000 0.971 27 K HN 0.318 nan 8.250 nan 0.000 0.577 28 P HA 0.247 nan 4.420 nan 0.000 0.292 28 P C -1.131 176.275 177.300 0.177 0.000 1.287 28 P CA -0.336 62.797 63.100 0.055 0.000 0.800 28 P CB 0.491 32.145 31.700 -0.077 0.000 0.945 29 F N 2.285 122.257 119.950 0.036 0.000 2.629 29 F HA 0.848 5.385 4.527 0.016 0.000 0.316 29 F C -1.792 174.018 175.800 0.016 0.000 1.081 29 F CA -1.257 56.760 58.000 0.027 0.000 0.954 29 F CB 1.335 40.360 39.000 0.042 0.000 1.337 29 F HN 0.500 nan 8.300 nan 0.000 0.474 30 A N 2.628 124.730 122.820 -1.196 0.000 2.569 30 A HA 0.859 5.188 4.320 0.016 0.000 0.290 30 A C -2.947 173.911 177.584 -1.210 0.000 1.136 30 A CA -1.575 49.792 52.037 -1.117 0.000 0.710 30 A CB 0.864 19.590 19.000 -0.457 0.000 1.303 30 A HN 0.658 nan 8.150 nan 0.000 0.413 31 P HA 0.265 nan 4.420 nan 0.000 0.272 31 P C -0.519 176.592 177.300 -0.314 0.000 1.240 31 P CA -0.256 62.630 63.100 -0.357 0.000 0.791 31 P CB 0.269 31.871 31.700 -0.164 0.000 0.978 32 L N 1.122 122.209 121.223 -0.227 0.000 2.774 32 L HA -0.053 4.297 4.340 0.016 0.000 0.284 32 L C 1.192 178.030 176.870 -0.052 0.000 1.149 32 L CA -0.350 54.372 54.840 -0.196 0.000 1.069 32 L CB -1.192 40.666 42.059 -0.334 0.000 1.407 32 L HN 0.318 nan 8.230 nan 0.000 0.460 33 L N 2.625 123.912 121.223 0.107 0.000 2.516 33 L HA -0.132 4.218 4.340 0.016 0.000 0.288 33 L C 1.757 178.725 176.870 0.163 0.000 1.246 33 L CA 0.890 55.849 54.840 0.198 0.000 0.844 33 L CB 0.184 42.460 42.059 0.362 0.000 1.106 33 L HN 0.649 nan 8.230 nan 0.000 0.509 34 E N 2.123 122.408 120.200 0.141 0.000 2.113 34 E HA -0.265 4.095 4.350 0.016 0.000 0.210 34 E C 0.030 176.707 176.600 0.129 0.000 1.040 34 E CA 1.892 58.356 56.400 0.107 0.000 0.847 34 E CB 0.033 29.785 29.700 0.085 0.000 0.755 34 E HN 0.575 nan 8.360 nan 0.000 0.459 35 K N 1.637 122.156 120.400 0.199 0.000 2.292 35 K HA 0.117 4.446 4.320 0.016 0.000 0.290 35 K C -0.718 176.026 176.600 0.240 0.000 1.083 35 K CA -0.025 56.397 56.287 0.225 0.000 0.918 35 K CB 0.440 33.100 32.500 0.266 0.000 1.089 35 K HN 0.289 nan 8.250 nan 0.000 0.473 36 N N -0.101 118.691 118.700 0.153 0.000 2.934 36 N HA 0.458 5.208 4.740 0.016 0.000 0.253 36 N C -1.300 174.293 175.510 0.138 0.000 1.466 36 N CA -0.856 52.287 53.050 0.154 0.000 0.858 36 N CB 2.045 40.598 38.487 0.110 0.000 1.459 36 N HN 0.251 nan 8.380 nan 0.000 0.532 37 S N -1.903 113.899 115.700 0.171 0.000 2.727 37 S HA 0.597 5.077 4.470 0.016 0.000 0.278 37 S C -1.885 172.792 174.600 0.127 0.000 1.186 37 S CA -0.895 57.374 58.200 0.116 0.000 0.836 37 S CB 0.729 63.967 63.200 0.064 0.000 1.186 37 S HN 0.934 nan 8.310 nan 0.000 0.499 38 K N -0.237 120.206 120.400 0.073 0.000 2.312 38 K HA 0.829 5.159 4.320 0.016 0.000 0.236 38 K C -0.810 175.794 176.600 0.008 0.000 1.079 38 K CA -0.635 55.681 56.287 0.049 0.000 0.900 38 K CB 1.455 33.989 32.500 0.056 0.000 1.297 38 K HN 0.373 nan 8.250 nan 0.000 0.498 39 S N -0.941 114.757 115.700 -0.003 0.000 2.513 39 S HA 0.595 5.075 4.470 0.016 0.000 0.299 39 S C -0.667 173.925 174.600 -0.014 0.000 1.087 39 S CA -0.639 57.550 58.200 -0.017 0.000 1.012 39 S CB 1.204 64.384 63.200 -0.034 0.000 1.044 39 S HN 0.795 nan 8.310 nan 0.000 0.485 40 G N 1.968 110.758 108.800 -0.018 0.000 2.367 40 G HA2 0.535 4.505 3.960 0.016 0.000 0.314 40 G HA3 0.535 4.505 3.960 0.016 0.000 0.314 40 G C 0.893 175.776 174.900 -0.028 0.000 1.130 40 G CA 0.066 45.156 45.100 -0.018 0.000 0.864 40 G HN 1.352 nan 8.290 nan 0.000 0.486 41 G N 1.976 110.758 108.800 -0.031 0.000 2.627 41 G HA2 -0.186 3.784 3.960 0.016 0.000 0.400 41 G HA3 -0.186 3.784 3.960 0.016 0.000 0.400 41 G C 0.679 175.532 174.900 -0.078 0.000 1.334 41 G CA 1.680 46.751 45.100 -0.050 0.000 0.960 41 G HN 1.334 nan 8.290 nan 0.000 0.533 42 R N -0.913 119.534 120.500 -0.088 0.000 2.943 42 R HA 0.686 5.036 4.340 0.016 0.000 0.246 42 R C 1.293 177.559 176.300 -0.057 0.000 1.201 42 R CA 0.081 56.128 56.100 -0.087 0.000 1.056 42 R CB -0.074 30.152 30.300 -0.124 0.000 1.243 42 R HN 0.386 nan 8.270 nan 0.000 0.498 43 N N 0.613 119.284 118.700 -0.049 0.000 2.060 43 N HA -0.235 4.515 4.740 0.016 0.000 0.195 43 N C -0.293 175.200 175.510 -0.029 0.000 1.028 43 N CA 1.908 54.938 53.050 -0.034 0.000 0.861 43 N CB -0.422 38.049 38.487 -0.026 0.000 1.029 43 N HN 0.719 nan 8.380 nan 0.000 0.428 44 N N -0.736 117.947 118.700 -0.028 0.000 2.681 44 N HA -0.223 4.527 4.740 0.016 0.000 0.250 44 N C -0.195 175.304 175.510 -0.018 0.000 1.133 44 N CA 1.046 54.081 53.050 -0.024 0.000 0.732 44 N CB -2.028 36.443 38.487 -0.027 0.000 1.107 44 N HN 0.554 nan 8.380 nan 0.000 0.559 45 N N 0.434 119.124 118.700 -0.016 0.000 2.258 45 N HA 0.012 4.762 4.740 0.016 0.000 0.187 45 N C 1.063 176.567 175.510 -0.011 0.000 1.012 45 N CA 1.340 54.382 53.050 -0.013 0.000 0.870 45 N CB -0.103 38.377 38.487 -0.013 0.000 0.977 45 N HN 0.582 nan 8.380 nan 0.000 0.434 46 G N -0.139 108.656 108.800 -0.010 0.000 3.043 46 G HA2 -0.173 3.797 3.960 0.016 0.000 0.239 46 G HA3 -0.173 3.797 3.960 0.016 0.000 0.239 46 G C 0.260 175.157 174.900 -0.006 0.000 1.042 46 G CA -0.305 44.790 45.100 -0.008 0.000 1.189 46 G HN 0.291 nan 8.290 nan 0.000 0.578 47 R N -0.154 120.343 120.500 -0.005 0.000 2.493 47 R HA 0.288 4.638 4.340 0.016 0.000 0.177 47 R C 1.188 177.485 176.300 -0.005 0.000 0.861 47 R CA -0.002 56.095 56.100 -0.006 0.000 1.083 47 R CB 0.409 30.706 30.300 -0.005 0.000 1.328 47 R HN 0.423 nan 8.270 nan 0.000 0.615 48 I N 3.163 123.731 120.570 -0.003 0.000 2.577 48 I HA -0.025 4.155 4.170 0.016 0.000 0.299 48 I C 0.303 176.419 176.117 -0.002 0.000 1.157 48 I CA 0.387 61.686 61.300 -0.001 0.000 1.418 48 I CB 0.411 38.411 38.000 0.000 0.000 1.467 48 I HN 0.035 nan 8.210 nan 0.000 0.624 49 T N 4.022 118.575 114.554 -0.002 0.000 2.867 49 T HA 0.009 4.368 4.350 0.016 0.000 0.297 49 T C 1.479 176.181 174.700 0.003 0.000 0.989 49 T CA 0.373 62.471 62.100 -0.002 0.000 1.159 49 T CB 0.513 69.379 68.868 -0.004 0.000 0.928 49 T HN 0.835 nan 8.240 nan 0.000 0.538 50 T N 2.770 117.322 114.554 -0.002 0.000 3.051 50 T HA 0.145 4.505 4.350 0.016 0.000 0.255 50 T C 0.985 175.684 174.700 -0.002 0.000 1.085 50 T CA -0.004 62.090 62.100 -0.010 0.000 1.109 50 T CB 0.111 68.964 68.868 -0.025 0.000 0.921 50 T HN 0.500 nan 8.240 nan 0.000 0.488 51 R N 2.825 123.336 120.500 0.017 0.000 2.248 51 R HA 0.153 4.503 4.340 0.016 0.000 0.337 51 R C 0.471 176.840 176.300 0.115 0.000 1.106 51 R CA -0.673 55.462 56.100 0.058 0.000 0.959 51 R CB 0.059 30.378 30.300 0.031 0.000 1.075 51 R HN 0.599 nan 8.270 nan 0.000 0.480 52 H N 3.542 122.593 119.070 -0.032 0.000 2.871 52 H HA -0.105 4.461 4.556 0.016 0.000 0.377 52 H C 1.256 176.574 175.328 -0.017 0.000 1.307 52 H CA 0.289 56.323 56.048 -0.023 0.000 1.449 52 H CB 0.466 30.215 29.762 -0.023 0.000 1.452 52 H HN 0.644 nan 8.280 nan 0.000 0.619 53 I N 0.018 120.487 120.570 -0.168 0.000 3.708 53 I HA -0.453 3.727 4.170 0.016 0.000 0.169 53 I C 1.724 177.771 176.117 -0.117 0.000 0.428 53 I CA 3.144 64.328 61.300 -0.193 0.000 1.234 53 I CB -1.393 36.408 38.000 -0.332 0.000 1.065 53 I HN 1.361 nan 8.210 nan 0.000 0.251 54 G N -0.389 108.349 108.800 -0.103 0.000 2.952 54 G HA2 -0.190 3.779 3.960 0.016 0.000 0.346 54 G HA3 -0.190 3.779 3.960 0.016 0.000 0.346 54 G C 2.098 176.967 174.900 -0.051 0.000 1.191 54 G CA 1.835 46.897 45.100 -0.064 0.000 0.961 54 G HN 2.200 nan 8.290 nan 0.000 0.588 55 G N 0.061 108.838 108.800 -0.038 0.000 2.296 55 G HA2 0.159 4.128 3.960 0.016 0.000 0.282 55 G HA3 0.159 4.128 3.960 0.016 0.000 0.282 55 G C 1.342 176.221 174.900 -0.035 0.000 1.014 55 G CA 1.274 46.367 45.100 -0.011 0.000 0.812 55 G HN 2.248 nan 8.290 nan 0.000 0.508 56 G N 0.042 108.779 108.800 -0.105 0.000 3.084 56 G HA2 0.370 4.340 3.960 0.016 0.000 0.254 56 G HA3 0.370 4.340 3.960 0.016 0.000 0.254 56 G C 0.757 175.542 174.900 -0.192 0.000 0.834 56 G CA -0.015 45.016 45.100 -0.116 0.000 1.999 56 G HN 0.656 nan 8.290 nan 0.000 0.611 57 H N 0.902 119.947 119.070 -0.041 0.000 1.964 57 H HA 0.123 4.688 4.556 0.016 0.000 0.305 57 H C 0.639 175.938 175.328 -0.049 0.000 1.823 57 H CA 0.022 56.042 56.048 -0.047 0.000 1.402 57 H CB 0.315 30.041 29.762 -0.060 0.000 1.726 57 H HN 0.088 nan 8.280 nan 0.000 0.586 58 K N 2.097 122.560 120.400 0.106 0.000 4.788 58 K HA -0.238 4.092 4.320 0.016 0.000 0.269 58 K C 1.325 177.926 176.600 0.003 0.000 0.678 58 K CA 0.445 56.749 56.287 0.028 0.000 0.716 58 K CB -0.249 32.245 32.500 -0.010 0.000 2.155 58 K HN 0.531 nan 8.250 nan 0.000 0.370 59 Q N 0.228 120.027 119.800 -0.001 0.000 1.975 59 Q HA -0.188 4.162 4.340 0.016 0.000 0.205 59 Q C 1.547 177.532 176.000 -0.025 0.000 0.990 59 Q CA 2.405 58.198 55.803 -0.018 0.000 0.845 59 Q CB 0.070 28.795 28.738 -0.023 0.000 0.913 59 Q HN 0.702 nan 8.270 nan 0.000 0.420 60 A N -0.864 121.950 122.820 -0.011 0.000 2.385 60 A HA 0.197 4.526 4.320 0.016 0.000 0.209 60 A C -0.107 177.498 177.584 0.035 0.000 2.123 60 A CA -0.076 51.974 52.037 0.021 0.000 1.674 60 A CB -1.108 17.917 19.000 0.041 0.000 1.212 60 A HN 0.292 nan 8.150 nan 0.000 0.422 61 Y N 1.768 122.047 120.300 -0.035 0.000 2.702 61 Y HA 0.456 5.016 4.550 0.016 0.000 0.336 61 Y C 0.046 175.914 175.900 -0.052 0.000 1.235 61 Y CA 0.270 58.346 58.100 -0.040 0.000 1.492 61 Y CB 0.275 38.712 38.460 -0.039 0.000 1.308 61 Y HN 0.436 nan 8.280 nan 0.000 0.589 62 R N 4.586 124.735 120.500 -0.586 0.000 2.854 62 R HA 0.523 4.873 4.340 0.016 0.000 0.271 62 R C -1.172 174.723 176.300 -0.675 0.000 0.996 62 R CA -0.894 54.786 56.100 -0.700 0.000 0.961 62 R CB 1.379 31.510 30.300 -0.282 0.000 1.182 62 R HN 0.837 nan 8.270 nan 0.000 0.479 63 I N 3.320 123.584 120.570 -0.511 0.000 2.347 63 I HA -0.001 4.179 4.170 0.016 0.000 0.294 63 I C 1.481 177.551 176.117 -0.079 0.000 1.090 63 I CA -0.178 60.959 61.300 -0.272 0.000 1.314 63 I CB 0.942 38.799 38.000 -0.239 0.000 1.423 63 I HN 0.530 nan 8.210 nan 0.000 0.503 64 V N 1.400 121.307 119.914 -0.011 0.000 3.026 64 V HA -0.150 3.980 4.120 0.016 0.000 0.265 64 V C 0.582 176.769 176.094 0.156 0.000 1.121 64 V CA 1.020 63.373 62.300 0.087 0.000 1.142 64 V CB -0.944 30.944 31.823 0.110 0.000 0.730 64 V HN 0.626 nan 8.190 nan 0.000 0.503 65 D N 0.681 121.188 120.400 0.178 0.000 2.383 65 D HA 0.453 5.103 4.640 0.016 0.000 0.245 65 D C -0.410 175.957 176.300 0.111 0.000 1.263 65 D CA 0.207 54.304 54.000 0.162 0.000 0.936 65 D CB -0.026 40.887 40.800 0.188 0.000 1.053 65 D HN 0.360 nan 8.370 nan 0.000 0.507 66 F N 1.551 121.517 119.950 0.027 0.000 2.561 66 F HA 0.324 4.861 4.527 0.016 0.000 0.384 66 F C 1.632 177.434 175.800 0.002 0.000 1.131 66 F CA -0.639 57.366 58.000 0.008 0.000 1.133 66 F CB 0.779 39.778 39.000 -0.002 0.000 1.506 66 F HN -0.014 nan 8.300 nan 0.000 0.499 67 K N 0.008 120.605 120.400 0.328 0.000 10.031 67 K HA -0.370 3.959 4.320 0.016 0.000 0.514 67 K C 0.778 177.410 176.600 0.053 0.000 0.374 67 K CA 2.280 58.662 56.287 0.158 0.000 1.951 67 K CB -0.952 31.606 32.500 0.096 0.000 0.736 67 K HN 0.783 nan 8.250 nan 0.000 1.121 68 R N -0.286 120.219 120.500 0.009 0.000 3.946 68 R HA -0.209 4.141 4.340 0.016 0.000 0.329 68 R C 0.360 176.646 176.300 -0.024 0.000 1.209 68 R CA 0.990 57.072 56.100 -0.029 0.000 0.909 68 R CB -1.631 28.628 30.300 -0.069 0.000 1.355 68 R HN 0.390 nan 8.270 nan 0.000 0.539 69 N N 1.211 119.899 118.700 -0.019 0.000 2.635 69 N HA -0.104 4.646 4.740 0.016 0.000 0.191 69 N C 0.574 176.065 175.510 -0.033 0.000 1.155 69 N CA 0.814 53.854 53.050 -0.017 0.000 0.927 69 N CB 0.011 38.491 38.487 -0.012 0.000 0.976 69 N HN 0.282 nan 8.380 nan 0.000 0.448 70 K N 1.874 122.227 120.400 -0.078 0.000 2.079 70 K HA -0.061 4.269 4.320 0.016 0.000 0.255 70 K C 0.320 176.939 176.600 0.033 0.000 1.114 70 K CA -0.112 56.099 56.287 -0.127 0.000 1.056 70 K CB 0.114 32.359 32.500 -0.425 0.000 1.176 70 K HN 0.203 nan 8.250 nan 0.000 0.353 71 D N 2.693 123.119 120.400 0.044 0.000 2.297 71 D HA -0.073 4.577 4.640 0.016 0.000 0.233 71 D C 1.415 177.763 176.300 0.081 0.000 1.056 71 D CA 0.920 54.956 54.000 0.060 0.000 0.938 71 D CB -0.652 40.163 40.800 0.025 0.000 1.048 71 D HN 0.448 nan 8.370 nan 0.000 0.442 72 G N -0.061 108.773 108.800 0.056 0.000 2.880 72 G HA2 0.173 4.143 3.960 0.016 0.000 0.209 72 G HA3 0.173 4.143 3.960 0.016 0.000 0.209 72 G C 0.922 175.860 174.900 0.064 0.000 1.157 72 G CA -0.353 44.777 45.100 0.049 0.000 0.779 72 G HN 0.250 nan 8.290 nan 0.000 0.539 73 I N 3.548 124.178 120.570 0.099 0.000 2.578 73 I HA 0.119 4.299 4.170 0.016 0.000 0.286 73 I C -1.631 174.588 176.117 0.170 0.000 1.126 73 I CA -1.579 59.799 61.300 0.130 0.000 1.380 73 I CB 0.951 39.036 38.000 0.142 0.000 1.408 73 I HN 0.017 nan 8.210 nan 0.000 0.532 74 P HA 0.301 nan 4.420 nan 0.000 0.272 74 P C -0.889 176.364 177.300 -0.078 0.000 1.230 74 P CA -0.264 62.830 63.100 -0.011 0.000 0.788 74 P CB 1.423 33.113 31.700 -0.016 0.000 0.949 75 A N 1.034 123.720 122.820 -0.223 0.000 2.594 75 A HA 0.754 5.084 4.320 0.016 0.000 0.291 75 A C -0.731 176.701 177.584 -0.254 0.000 1.105 75 A CA -0.493 51.322 52.037 -0.370 0.000 0.694 75 A CB 1.566 19.953 19.000 -1.022 0.000 1.291 75 A HN 0.433 nan 8.150 nan 0.000 0.410 76 V N -2.388 117.395 119.914 -0.219 0.000 3.159 76 V HA 0.895 5.025 4.120 0.016 0.000 0.308 76 V C -1.030 174.987 176.094 -0.128 0.000 1.190 76 V CA -0.859 61.356 62.300 -0.141 0.000 1.037 76 V CB 1.551 33.321 31.823 -0.090 0.000 1.060 76 V HN 0.970 nan 8.190 nan 0.000 0.437 77 V N 1.778 121.637 119.914 -0.092 0.000 2.350 77 V HA 0.464 4.594 4.120 0.016 0.000 0.285 77 V C 0.927 176.985 176.094 -0.060 0.000 1.014 77 V CA -0.229 62.025 62.300 -0.077 0.000 0.831 77 V CB 0.769 32.553 31.823 -0.064 0.000 1.000 77 V HN 1.018 nan 8.190 nan 0.000 0.433 78 E N 3.231 123.391 120.200 -0.066 0.000 2.028 78 E HA 0.015 4.374 4.350 0.016 0.000 0.191 78 E C 0.546 177.107 176.600 -0.065 0.000 0.988 78 E CA 0.960 57.320 56.400 -0.067 0.000 0.799 78 E CB 0.332 29.980 29.700 -0.086 0.000 0.755 78 E HN 0.480 nan 8.360 nan 0.000 0.447 79 R N -0.415 120.044 120.500 -0.069 0.000 2.781 79 R HA 0.453 4.803 4.340 0.016 0.000 0.269 79 R C -0.757 175.530 176.300 -0.022 0.000 1.025 79 R CA -0.762 55.302 56.100 -0.060 0.000 0.914 79 R CB 1.352 31.575 30.300 -0.129 0.000 1.236 79 R HN -0.024 nan 8.270 nan 0.000 0.465 80 L N -1.986 119.241 121.223 0.007 0.000 2.333 80 L HA 0.740 5.090 4.340 0.016 0.000 0.263 80 L C -0.102 176.815 176.870 0.079 0.000 1.014 80 L CA -0.654 54.212 54.840 0.043 0.000 0.820 80 L CB 1.537 43.624 42.059 0.046 0.000 1.352 80 L HN 0.373 nan 8.230 nan 0.000 0.421 81 E N 0.123 120.398 120.200 0.124 0.000 2.538 81 E HA 0.451 4.811 4.350 0.016 0.000 0.232 81 E C -1.453 175.323 176.600 0.294 0.000 0.830 81 E CA -0.383 56.137 56.400 0.201 0.000 0.916 81 E CB 1.074 30.901 29.700 0.212 0.000 1.567 81 E HN 0.664 nan 8.360 nan 0.000 0.389 82 Y N -0.087 120.288 120.300 0.126 0.000 2.621 82 Y HA 0.708 5.268 4.550 0.016 0.000 0.334 82 Y C -1.218 174.743 175.900 0.101 0.000 1.074 82 Y CA -1.895 56.279 58.100 0.123 0.000 1.149 82 Y CB 0.917 39.445 38.460 0.114 0.000 1.302 82 Y HN 0.392 nan 8.280 nan 0.000 0.501 83 D N 2.138 122.447 120.400 -0.152 0.000 2.620 83 D HA 0.446 5.095 4.640 0.016 0.000 0.252 83 D C -2.358 173.679 176.300 -0.437 0.000 1.207 83 D CA -2.195 51.603 54.000 -0.336 0.000 0.884 83 D CB 2.208 42.907 40.800 -0.168 0.000 1.262 83 D HN 0.339 nan 8.370 nan 0.000 0.552 84 P HA 0.004 nan 4.420 nan 0.000 0.240 84 P C 0.411 177.600 177.300 -0.185 0.000 1.190 84 P CA 0.301 63.175 63.100 -0.377 0.000 0.781 84 P CB 0.391 31.871 31.700 -0.367 0.000 0.931 85 N N 0.721 119.310 118.700 -0.185 0.000 2.331 85 N HA -0.059 4.690 4.740 0.016 0.000 0.180 85 N C 1.419 176.886 175.510 -0.071 0.000 1.019 85 N CA 0.866 53.846 53.050 -0.116 0.000 0.881 85 N CB 0.018 38.425 38.487 -0.133 0.000 0.972 85 N HN 0.311 nan 8.380 nan 0.000 0.435 86 R N -0.185 120.275 120.500 -0.067 0.000 2.539 86 R HA 0.066 4.416 4.340 0.016 0.000 0.342 86 R C 0.426 176.722 176.300 -0.007 0.000 0.941 86 R CA 0.428 56.510 56.100 -0.029 0.000 1.146 86 R CB 0.580 30.866 30.300 -0.022 0.000 1.541 86 R HN 0.155 nan 8.270 nan 0.000 0.525 87 S N -0.698 115.008 115.700 0.009 0.000 3.270 87 S HA -0.265 4.214 4.470 0.016 0.000 0.293 87 S C 0.266 174.950 174.600 0.140 0.000 1.278 87 S CA 0.685 58.950 58.200 0.109 0.000 1.038 87 S CB -1.801 61.467 63.200 0.112 0.000 1.218 87 S HN 0.437 nan 8.310 nan 0.000 0.659 88 A N 1.060 123.913 122.820 0.053 0.000 2.304 88 A HA 0.692 5.022 4.320 0.016 0.000 0.271 88 A C 0.558 178.175 177.584 0.055 0.000 1.091 88 A CA 0.155 52.207 52.037 0.025 0.000 0.812 88 A CB 0.144 19.149 19.000 0.008 0.000 1.056 88 A HN 0.672 nan 8.150 nan 0.000 0.489 89 N N 0.498 119.206 118.700 0.014 0.000 2.802 89 N HA 0.222 4.971 4.740 0.016 0.000 0.288 89 N C -0.591 174.947 175.510 0.047 0.000 1.268 89 N CA -0.112 52.952 53.050 0.022 0.000 1.035 89 N CB -0.665 37.803 38.487 -0.032 0.000 1.353 89 N HN 0.591 nan 8.380 nan 0.000 0.522 90 I N 0.956 121.565 120.570 0.065 0.000 2.634 90 I HA 0.228 4.408 4.170 0.016 0.000 0.284 90 I C 0.501 176.672 176.117 0.090 0.000 1.124 90 I CA -0.293 61.048 61.300 0.068 0.000 1.417 90 I CB 0.917 38.952 38.000 0.058 0.000 1.396 90 I HN 0.226 nan 8.210 nan 0.000 0.571 91 A N 6.406 129.276 122.820 0.084 0.000 2.469 91 A HA 0.766 5.096 4.320 0.016 0.000 0.299 91 A C -1.206 176.418 177.584 0.066 0.000 1.098 91 A CA -0.621 51.454 52.037 0.063 0.000 0.737 91 A CB 1.264 20.278 19.000 0.024 0.000 1.312 91 A HN 0.478 nan 8.150 nan 0.000 0.414 92 L N 1.538 122.772 121.223 0.019 0.000 2.282 92 L HA 0.399 4.748 4.340 0.016 0.000 0.287 92 L C -0.459 176.369 176.870 -0.070 0.000 1.075 92 L CA 0.193 55.014 54.840 -0.033 0.000 0.839 92 L CB 0.930 42.946 42.059 -0.072 0.000 1.219 92 L HN 0.371 nan 8.230 nan 0.000 0.434 93 V N 5.198 125.068 119.914 -0.073 0.000 2.311 93 V HA 0.299 4.429 4.120 0.016 0.000 0.275 93 V C 0.121 176.183 176.094 -0.054 0.000 1.022 93 V CA -0.601 61.638 62.300 -0.101 0.000 0.830 93 V CB 1.585 33.331 31.823 -0.128 0.000 1.012 93 V HN 0.498 nan 8.190 nan 0.000 0.452 94 L N 6.340 127.512 121.223 -0.085 0.000 2.283 94 L HA 0.469 4.819 4.340 0.016 0.000 0.287 94 L C -0.892 175.957 176.870 -0.034 0.000 1.073 94 L CA -0.296 54.532 54.840 -0.019 0.000 0.822 94 L CB 0.264 42.300 42.059 -0.039 0.000 1.186 94 L HN 0.549 nan 8.230 nan 0.000 0.436 95 Y N 4.500 124.766 120.300 -0.056 0.000 2.313 95 Y HA 0.164 4.724 4.550 0.016 0.000 0.332 95 Y C 1.100 176.979 175.900 -0.034 0.000 1.071 95 Y CA -0.365 57.709 58.100 -0.043 0.000 1.169 95 Y CB 1.166 39.600 38.460 -0.044 0.000 1.192 95 Y HN 0.490 nan 8.280 nan 0.000 0.487 96 K N 2.152 122.622 120.400 0.116 0.000 2.522 96 K HA -0.083 4.247 4.320 0.016 0.000 0.194 96 K C 0.896 177.527 176.600 0.051 0.000 1.026 96 K CA 0.462 56.782 56.287 0.054 0.000 1.119 96 K CB 0.079 32.593 32.500 0.023 0.000 0.856 96 K HN 0.776 nan 8.250 nan 0.000 0.513 97 D N -0.056 120.385 120.400 0.069 0.000 2.091 97 D HA -0.103 4.547 4.640 0.016 0.000 0.199 97 D C 1.048 177.363 176.300 0.024 0.000 0.980 97 D CA 1.382 55.404 54.000 0.036 0.000 0.831 97 D CB 0.149 40.963 40.800 0.023 0.000 0.987 97 D HN 0.175 nan 8.370 nan 0.000 0.460 98 G N 0.573 109.390 108.800 0.029 0.000 3.829 98 G HA2 0.072 4.041 3.960 0.016 0.000 0.226 98 G HA3 0.072 4.041 3.960 0.016 0.000 0.226 98 G C -0.684 174.221 174.900 0.008 0.000 1.243 98 G CA -0.112 44.997 45.100 0.015 0.000 1.211 98 G HN 0.458 nan 8.290 nan 0.000 0.641 99 E N -0.025 120.190 120.200 0.025 0.000 2.372 99 E HA 0.652 5.012 4.350 0.016 0.000 0.279 99 E C -0.814 175.805 176.600 0.032 0.000 0.946 99 E CA -0.973 55.427 56.400 0.001 0.000 0.769 99 E CB 1.862 31.529 29.700 -0.054 0.000 1.230 99 E HN 0.175 nan 8.360 nan 0.000 0.442 100 R N 2.399 122.878 120.500 -0.034 0.000 2.387 100 R HA 0.513 4.863 4.340 0.016 0.000 0.314 100 R C -0.312 175.856 176.300 -0.221 0.000 0.958 100 R CA -0.844 55.202 56.100 -0.091 0.000 0.846 100 R CB 1.207 31.426 30.300 -0.135 0.000 1.147 100 R HN 0.330 nan 8.270 nan 0.000 0.447 101 R N 1.649 122.029 120.500 -0.200 0.000 2.943 101 R HA 0.425 4.774 4.340 0.016 0.000 0.246 101 R C -0.948 175.104 176.300 -0.415 0.000 1.201 101 R CA -1.037 54.899 56.100 -0.274 0.000 1.056 101 R CB 0.619 30.935 30.300 0.026 0.000 1.243 101 R HN 0.508 nan 8.270 nan 0.000 0.498 102 Y N 0.232 120.565 120.300 0.055 0.000 2.426 102 Y HA 0.515 5.075 4.550 0.016 0.000 0.325 102 Y C 0.073 175.971 175.900 -0.003 0.000 0.989 102 Y CA -0.380 57.739 58.100 0.032 0.000 1.284 102 Y CB 1.007 39.495 38.460 0.047 0.000 1.104 102 Y HN 0.208 nan 8.280 nan 0.000 0.481 103 I N 4.215 124.851 120.570 0.110 0.000 2.530 103 I HA 0.274 4.454 4.170 0.016 0.000 0.297 103 I C 0.794 176.911 176.117 0.000 0.000 1.011 103 I CA -1.165 60.148 61.300 0.022 0.000 1.107 103 I CB 2.303 40.311 38.000 0.013 0.000 1.285 103 I HN 0.594 nan 8.210 nan 0.000 0.436 104 L N 3.025 124.213 121.223 -0.057 0.000 2.933 104 L HA 0.424 4.774 4.340 0.016 0.000 0.258 104 L C 0.708 177.601 176.870 0.040 0.000 1.253 104 L CA -0.354 54.467 54.840 -0.032 0.000 1.096 104 L CB -0.915 41.061 42.059 -0.138 0.000 1.432 104 L HN 0.600 nan 8.230 nan 0.000 0.418 105 A N 1.688 124.522 122.820 0.024 0.000 2.492 105 A HA 0.446 4.776 4.320 0.016 0.000 0.236 105 A C -1.967 175.641 177.584 0.039 0.000 1.078 105 A CA -0.723 51.331 52.037 0.028 0.000 0.773 105 A CB -0.362 18.643 19.000 0.008 0.000 1.023 105 A HN 0.420 nan 8.150 nan 0.000 0.504 106 P HA 0.214 nan 4.420 nan 0.000 0.279 106 P C 0.442 177.740 177.300 -0.002 0.000 1.276 106 P CA -0.537 62.570 63.100 0.011 0.000 0.801 106 P CB 0.741 32.453 31.700 0.020 0.000 1.127 107 K N 1.280 121.671 120.400 -0.015 0.000 2.031 107 K HA -0.202 4.128 4.320 0.016 0.000 0.228 107 K C 1.277 177.877 176.600 0.000 0.000 1.050 107 K CA 2.642 58.919 56.287 -0.016 0.000 0.980 107 K CB -1.446 31.048 32.500 -0.010 0.000 0.738 107 K HN 0.731 nan 8.250 nan 0.000 0.451 108 G N -0.463 108.341 108.800 0.008 0.000 5.001 108 G HA2 0.323 4.292 3.960 0.016 0.000 0.304 108 G HA3 0.323 4.292 3.960 0.016 0.000 0.304 108 G C -1.228 173.676 174.900 0.007 0.000 1.400 108 G CA -0.476 44.631 45.100 0.013 0.000 1.029 108 G HN 0.233 nan 8.290 nan 0.000 0.584 109 L N 1.073 122.297 121.223 0.003 0.000 2.399 109 L HA 0.544 4.893 4.340 0.016 0.000 0.257 109 L C 0.083 176.945 176.870 -0.013 0.000 1.236 109 L CA 0.139 54.976 54.840 -0.006 0.000 1.144 109 L CB -0.562 41.493 42.059 -0.007 0.000 1.379 109 L HN 0.093 nan 8.230 nan 0.000 0.414 110 K N 2.150 122.543 120.400 -0.012 0.000 2.522 110 K HA 0.850 5.180 4.320 0.016 0.000 0.275 110 K C -0.291 176.300 176.600 -0.015 0.000 1.006 110 K CA -0.203 56.075 56.287 -0.016 0.000 0.890 110 K CB 2.280 34.775 32.500 -0.009 0.000 1.475 110 K HN 0.171 nan 8.250 nan 0.000 0.441 111 A N -0.346 122.463 122.820 -0.018 0.000 2.420 111 A HA 0.048 4.378 4.320 0.016 0.000 0.220 111 A C 0.922 178.494 177.584 -0.019 0.000 2.885 111 A CA 0.386 52.413 52.037 -0.016 0.000 1.558 111 A CB -0.880 18.112 19.000 -0.014 0.000 0.178 111 A HN 0.743 nan 8.150 nan 0.000 0.541 112 G N 0.408 109.192 108.800 -0.026 0.000 3.234 112 G HA2 0.359 4.329 3.960 0.016 0.000 0.221 112 G HA3 0.359 4.329 3.960 0.016 0.000 0.221 112 G C 0.350 175.223 174.900 -0.045 0.000 1.229 112 G CA 1.125 46.204 45.100 -0.036 0.000 0.909 112 G HN 0.735 nan 8.290 nan 0.000 0.510 113 D N -1.188 119.189 120.400 -0.038 0.000 4.488 113 D HA -0.161 4.488 4.640 0.016 0.000 0.303 113 D C -0.142 176.128 176.300 -0.051 0.000 2.374 113 D CA 0.937 54.912 54.000 -0.041 0.000 1.117 113 D CB -0.159 40.617 40.800 -0.040 0.000 1.102 113 D HN 0.331 nan 8.370 nan 0.000 1.284 114 Q N 0.375 120.144 119.800 -0.051 0.000 2.965 114 Q HA 0.333 4.682 4.340 0.016 0.000 0.288 114 Q C -0.580 175.382 176.000 -0.064 0.000 0.974 114 Q CA -0.578 55.194 55.803 -0.052 0.000 0.849 114 Q CB 0.826 29.544 28.738 -0.033 0.000 1.280 114 Q HN 0.220 nan 8.270 nan 0.000 0.441 115 I N 3.114 123.624 120.570 -0.100 0.000 2.352 115 I HA 0.178 4.358 4.170 0.016 0.000 0.290 115 I C 0.252 176.301 176.117 -0.112 0.000 1.036 115 I CA 0.261 61.485 61.300 -0.126 0.000 1.336 115 I CB 0.073 37.944 38.000 -0.215 0.000 1.407 115 I HN 0.545 nan 8.210 nan 0.000 0.497 116 Q N 4.160 123.923 119.800 -0.062 0.000 2.574 116 Q HA 0.583 4.933 4.340 0.016 0.000 0.265 116 Q C -1.655 174.345 176.000 -0.001 0.000 0.975 116 Q CA -0.723 55.066 55.803 -0.023 0.000 0.923 116 Q CB 1.773 30.500 28.738 -0.018 0.000 1.518 116 Q HN 0.458 nan 8.270 nan 0.000 0.401 117 S N -0.106 115.606 115.700 0.019 0.000 2.840 117 S HA 1.014 5.494 4.470 0.016 0.000 0.307 117 S C -0.518 174.093 174.600 0.020 0.000 1.180 117 S CA 0.386 58.598 58.200 0.019 0.000 0.846 117 S CB 1.726 64.942 63.200 0.028 0.000 1.233 117 S HN 1.681 nan 8.310 nan 0.000 0.548 118 G N -0.169 108.640 108.800 0.015 0.000 2.373 118 G HA2 -0.030 3.939 3.960 0.016 0.000 0.634 118 G HA3 -0.030 3.939 3.960 0.016 0.000 0.634 118 G C -1.179 173.724 174.900 0.006 0.000 1.267 118 G CA -0.389 44.718 45.100 0.011 0.000 1.008 118 G HN 1.247 nan 8.290 nan 0.000 0.497 119 V N 2.328 122.244 119.914 0.003 0.000 2.400 119 V HA 0.279 4.408 4.120 0.016 0.000 0.263 119 V C 1.255 177.351 176.094 0.003 0.000 1.026 119 V CA 1.755 64.054 62.300 -0.001 0.000 1.077 119 V CB 0.048 31.867 31.823 -0.005 0.000 1.054 119 V HN 0.964 nan 8.190 nan 0.000 0.477 120 D N 3.103 123.506 120.400 0.006 0.000 2.229 120 D HA -0.296 4.354 4.640 0.016 0.000 0.162 120 D C 1.622 177.927 176.300 0.009 0.000 1.436 120 D CA 1.826 55.832 54.000 0.009 0.000 1.324 120 D CB -1.094 39.712 40.800 0.009 0.000 1.258 120 D HN 0.686 nan 8.370 nan 0.000 0.477 121 A N 1.010 123.835 122.820 0.008 0.000 1.933 121 A HA 0.354 4.683 4.320 0.016 0.000 0.218 121 A C 1.249 178.838 177.584 0.007 0.000 1.175 121 A CA 2.365 54.406 52.037 0.008 0.000 0.628 121 A CB -0.015 18.990 19.000 0.009 0.000 0.814 121 A HN 0.770 nan 8.150 nan 0.000 0.444 122 A N -2.181 120.644 122.820 0.008 0.000 2.569 122 A HA 0.698 5.028 4.320 0.016 0.000 0.290 122 A C 0.072 177.662 177.584 0.009 0.000 1.136 122 A CA -0.254 51.787 52.037 0.007 0.000 0.710 122 A CB 0.786 19.789 19.000 0.004 0.000 1.303 122 A HN 0.271 nan 8.150 nan 0.000 0.413 123 I N -0.583 119.992 120.570 0.009 0.000 4.439 123 I HA 0.215 4.394 4.170 0.016 0.000 0.331 123 I C 0.702 176.825 176.117 0.010 0.000 1.345 123 I CA 0.488 61.795 61.300 0.012 0.000 1.193 123 I CB -0.444 37.564 38.000 0.014 0.000 1.221 123 I HN 0.725 nan 8.210 nan 0.000 0.429 124 K N 1.785 122.187 120.400 0.004 0.000 2.156 124 K HA 0.166 4.496 4.320 0.016 0.000 0.242 124 K C -2.079 174.520 176.600 -0.002 0.000 1.033 124 K CA -1.225 55.062 56.287 -0.001 0.000 0.878 124 K CB -0.178 32.317 32.500 -0.008 0.000 1.057 124 K HN -0.112 nan 8.250 nan 0.000 0.505 125 P HA -0.091 nan 4.420 nan 0.000 0.255 125 P C -0.752 176.533 177.300 -0.025 0.000 1.151 125 P CA 0.694 63.786 63.100 -0.014 0.000 0.767 125 P CB 0.183 31.870 31.700 -0.021 0.000 0.736 126 G N 3.109 111.898 108.800 -0.019 0.000 3.982 126 G HA2 0.169 4.138 3.960 0.016 0.000 0.274 126 G HA3 0.169 4.138 3.960 0.016 0.000 0.274 126 G C 0.245 175.144 174.900 -0.003 0.000 1.847 126 G CA -0.377 44.716 45.100 -0.011 0.000 0.608 126 G HN 0.342 nan 8.290 nan 0.000 0.407 127 N N 0.301 119.001 118.700 -0.000 0.000 1.537 127 N HA -0.283 4.467 4.740 0.016 0.000 0.143 127 N C 0.890 176.399 175.510 -0.002 0.000 0.407 127 N CA 2.569 55.640 53.050 0.035 0.000 1.184 127 N CB -1.068 37.491 38.487 0.119 0.000 1.383 127 N HN 1.113 nan 8.380 nan 0.000 0.425 128 T N -1.517 113.041 114.554 0.007 0.000 2.890 128 T HA 0.600 4.960 4.350 0.016 0.000 0.295 128 T C -0.765 173.936 174.700 0.002 0.000 0.993 128 T CA -0.805 61.288 62.100 -0.010 0.000 0.979 128 T CB 1.630 70.488 68.868 -0.017 0.000 0.967 128 T HN 0.438 nan 8.240 nan 0.000 0.441 129 L N 5.513 126.737 121.223 0.002 0.000 2.319 129 L HA 0.592 4.942 4.340 0.016 0.000 0.281 129 L C -2.597 174.278 176.870 0.008 0.000 1.005 129 L CA -2.400 52.444 54.840 0.007 0.000 0.828 129 L CB 1.436 43.501 42.059 0.011 0.000 1.227 129 L HN 0.397 nan 8.230 nan 0.000 0.415 130 P HA 0.071 nan 4.420 nan 0.000 0.267 130 P C 0.527 177.830 177.300 0.004 0.000 1.209 130 P CA 0.110 63.207 63.100 -0.005 0.000 0.763 130 P CB 0.595 32.283 31.700 -0.021 0.000 0.816 131 M N 2.889 122.497 119.600 0.013 0.000 2.394 131 M HA -0.110 4.379 4.480 0.016 0.000 0.264 131 M C 2.176 178.509 176.300 0.056 0.000 1.073 131 M CA 1.447 56.770 55.300 0.038 0.000 1.111 131 M CB -0.437 32.195 32.600 0.053 0.000 1.401 131 M HN 0.351 nan 8.290 nan 0.000 0.448 132 R N 0.276 120.784 120.500 0.015 0.000 2.115 132 R HA -0.071 4.279 4.340 0.016 0.000 0.230 132 R C 1.148 177.475 176.300 0.045 0.000 1.111 132 R CA 1.802 57.906 56.100 0.006 0.000 0.976 132 R CB -0.834 29.294 30.300 -0.288 0.000 0.870 132 R HN 0.344 nan 8.270 nan 0.000 0.445 133 N N 0.880 119.590 118.700 0.016 0.000 2.459 133 N HA 0.039 4.789 4.740 0.016 0.000 0.181 133 N C 0.103 175.636 175.510 0.038 0.000 1.046 133 N CA 1.007 54.071 53.050 0.025 0.000 0.904 133 N CB 0.001 38.492 38.487 0.008 0.000 0.964 133 N HN 0.350 nan 8.380 nan 0.000 0.444 134 I N -3.627 116.971 120.570 0.046 0.000 3.002 134 I HA 0.623 4.803 4.170 0.016 0.000 0.310 134 I C -2.490 173.655 176.117 0.047 0.000 1.087 134 I CA -2.896 58.429 61.300 0.041 0.000 1.017 134 I CB 0.361 38.381 38.000 0.034 0.000 1.226 134 I HN -0.300 nan 8.210 nan 0.000 0.443 135 P HA 0.183 nan 4.420 nan 0.000 0.273 135 P C -0.661 176.662 177.300 0.038 0.000 1.258 135 P CA -0.406 62.715 63.100 0.035 0.000 0.802 135 P CB 0.205 31.921 31.700 0.026 0.000 1.040 136 V N -0.495 119.437 119.914 0.031 0.000 2.811 136 V HA 0.573 4.702 4.120 0.016 0.000 0.302 136 V C 0.879 176.990 176.094 0.029 0.000 1.063 136 V CA 0.913 63.231 62.300 0.030 0.000 1.088 136 V CB 0.449 32.283 31.823 0.020 0.000 0.982 136 V HN 0.904 nan 8.190 nan 0.000 0.485 137 G N 1.921 110.740 108.800 0.033 0.000 2.489 137 G HA2 0.382 4.352 3.960 0.016 0.000 0.291 137 G HA3 0.382 4.352 3.960 0.016 0.000 0.291 137 G C 0.150 175.075 174.900 0.041 0.000 1.487 137 G CA 0.183 45.303 45.100 0.033 0.000 0.795 137 G HN 0.480 nan 8.290 nan 0.000 0.513 138 S N -0.766 114.955 115.700 0.035 0.000 2.387 138 S HA 0.063 4.543 4.470 0.016 0.000 0.226 138 S C 1.561 176.237 174.600 0.127 0.000 1.026 138 S CA 1.535 59.752 58.200 0.029 0.000 0.972 138 S CB -0.141 63.026 63.200 -0.055 0.000 0.814 138 S HN 1.223 nan 8.310 nan 0.000 0.477 139 T N -0.769 113.879 114.554 0.156 0.000 2.867 139 T HA 0.675 5.035 4.350 0.016 0.000 0.282 139 T C 0.452 175.228 174.700 0.127 0.000 1.000 139 T CA -0.659 61.559 62.100 0.197 0.000 1.042 139 T CB 1.844 70.820 68.868 0.180 0.000 0.973 139 T HN -0.056 nan 8.240 nan 0.000 0.465 140 V N 0.835 120.823 119.914 0.123 0.000 3.339 140 V HA 0.156 4.285 4.120 0.016 0.000 0.201 140 V C 1.126 177.313 176.094 0.156 0.000 1.489 140 V CA 0.737 63.104 62.300 0.112 0.000 1.228 140 V CB -1.011 30.871 31.823 0.098 0.000 1.152 140 V HN 1.170 nan 8.190 nan 0.000 0.519 141 H N 1.611 120.689 119.070 0.014 0.000 1.562 141 H HA -0.371 4.195 4.556 0.016 0.000 0.090 141 H C 1.729 177.056 175.328 -0.003 0.000 0.613 141 H CA 2.670 58.711 56.048 -0.011 0.000 1.889 141 H CB -1.505 28.239 29.762 -0.030 0.000 2.240 141 H HN 0.452 nan 8.280 nan 0.000 0.959 142 N N 1.586 120.327 118.700 0.069 0.000 2.018 142 N HA -0.098 4.652 4.740 0.016 0.000 0.196 142 N C 0.050 175.591 175.510 0.053 0.000 1.043 142 N CA 2.713 55.722 53.050 -0.068 0.000 0.856 142 N CB -0.158 38.242 38.487 -0.145 0.000 1.042 142 N HN 0.553 nan 8.380 nan 0.000 0.423 143 V N 1.440 121.387 119.914 0.056 0.000 4.760 143 V HA -0.196 3.934 4.120 0.016 0.000 0.419 143 V C -0.674 175.458 176.094 0.063 0.000 0.686 143 V CA 0.604 62.941 62.300 0.061 0.000 1.642 143 V CB -1.037 30.830 31.823 0.074 0.000 1.965 143 V HN 0.433 nan 8.190 nan 0.000 0.481 144 E N 6.391 126.621 120.200 0.051 0.000 2.406 144 E HA -0.023 4.337 4.350 0.016 0.000 0.247 144 E C 1.453 178.086 176.600 0.055 0.000 1.160 144 E CA 0.529 56.964 56.400 0.059 0.000 0.950 144 E CB 0.351 30.077 29.700 0.044 0.000 0.993 144 E HN 0.908 nan 8.360 nan 0.000 0.472 145 M N 2.276 121.914 119.600 0.063 0.000 2.144 145 M HA -0.200 4.290 4.480 0.016 0.000 0.260 145 M C 0.699 177.022 176.300 0.039 0.000 1.067 145 M CA 1.640 56.972 55.300 0.053 0.000 1.095 145 M CB -0.587 32.045 32.600 0.054 0.000 1.365 145 M HN 0.086 nan 8.290 nan 0.000 0.406 146 K N 0.090 120.509 120.400 0.031 0.000 2.318 146 K HA 0.484 4.814 4.320 0.016 0.000 0.249 146 K C -2.486 174.127 176.600 0.022 0.000 0.942 146 K CA -1.992 54.309 56.287 0.024 0.000 0.808 146 K CB 1.566 34.077 32.500 0.018 0.000 1.189 146 K HN -0.232 nan 8.250 nan 0.000 0.428 147 P HA -0.185 nan 4.420 nan 0.000 0.223 147 P C 0.637 177.944 177.300 0.011 0.000 1.140 147 P CA 1.486 64.593 63.100 0.013 0.000 0.783 147 P CB 0.093 31.795 31.700 0.003 0.000 0.759 148 G N -1.451 107.357 108.800 0.013 0.000 3.104 148 G HA2 0.015 3.985 3.960 0.016 0.000 0.237 148 G HA3 0.015 3.985 3.960 0.016 0.000 0.237 148 G C 1.428 176.340 174.900 0.021 0.000 1.035 148 G CA 0.033 45.141 45.100 0.014 0.000 0.844 148 G HN 0.150 nan 8.290 nan 0.000 0.531 149 K N 0.751 121.165 120.400 0.023 0.000 1.973 149 K HA 0.368 4.698 4.320 0.016 0.000 0.210 149 K C 1.091 177.718 176.600 0.044 0.000 1.045 149 K CA 1.654 57.953 56.287 0.019 0.000 0.937 149 K CB -0.351 32.156 32.500 0.011 0.000 0.721 149 K HN 0.562 nan 8.250 nan 0.000 0.438 150 G N -2.592 106.260 108.800 0.086 0.000 2.361 150 G HA2 0.270 4.240 3.960 0.016 0.000 0.305 150 G HA3 0.270 4.240 3.960 0.016 0.000 0.305 150 G C -0.551 174.492 174.900 0.238 0.000 1.367 150 G CA -0.572 44.645 45.100 0.195 0.000 0.951 150 G HN 0.449 nan 8.290 nan 0.000 0.615 151 G N -0.281 108.729 108.800 0.351 0.000 2.118 151 G HA2 0.316 4.286 3.960 0.016 0.000 0.268 151 G HA3 0.316 4.286 3.960 0.016 0.000 0.268 151 G C 0.967 176.030 174.900 0.272 0.000 1.006 151 G CA 1.135 46.377 45.100 0.235 0.000 1.066 151 G HN 0.965 nan 8.290 nan 0.000 0.388 152 Q N 1.956 121.852 119.800 0.160 0.000 2.133 152 Q HA -0.118 4.231 4.340 0.016 0.000 0.208 152 Q C 0.732 176.816 176.000 0.141 0.000 0.991 152 Q CA 1.030 56.910 55.803 0.128 0.000 0.867 152 Q CB -0.089 28.707 28.738 0.097 0.000 0.911 152 Q HN 0.582 nan 8.270 nan 0.000 0.417 153 L N 0.357 121.676 121.223 0.161 0.000 2.295 153 L HA 0.369 4.718 4.340 0.016 0.000 0.281 153 L C 0.374 177.361 176.870 0.194 0.000 1.018 153 L CA -0.432 54.519 54.840 0.184 0.000 0.841 153 L CB 1.541 43.724 42.059 0.207 0.000 1.218 153 L HN 0.076 nan 8.230 nan 0.000 0.424 154 A N 3.852 126.771 122.820 0.165 0.000 2.235 154 A HA 0.064 4.394 4.320 0.016 0.000 0.208 154 A C 0.780 178.403 177.584 0.065 0.000 1.172 154 A CA 0.521 52.585 52.037 0.045 0.000 0.786 154 A CB -0.324 18.779 19.000 0.172 0.000 0.804 154 A HN 0.634 nan 8.150 nan 0.000 0.479 155 R N -0.617 119.996 120.500 0.189 0.000 2.668 155 R HA 0.357 4.706 4.340 0.016 0.000 0.272 155 R C -1.321 174.973 176.300 -0.010 0.000 1.019 155 R CA 0.158 56.326 56.100 0.113 0.000 0.894 155 R CB 0.071 30.387 30.300 0.027 0.000 1.228 155 R HN 0.166 nan 8.270 nan 0.000 0.460 156 S N 0.598 116.249 115.700 -0.081 0.000 3.315 156 S HA 0.474 4.954 4.470 0.016 0.000 0.195 156 S C 0.483 174.935 174.600 -0.247 0.000 1.394 156 S CA -0.169 57.838 58.200 -0.322 0.000 0.983 156 S CB 0.532 63.630 63.200 -0.170 0.000 1.370 156 S HN 0.761 nan 8.310 nan 0.000 0.491 157 A N 0.998 123.675 122.820 -0.238 0.000 2.465 157 A HA 0.707 5.037 4.320 0.016 0.000 0.255 157 A C 1.546 179.013 177.584 -0.195 0.000 1.274 157 A CA -0.016 51.919 52.037 -0.171 0.000 0.920 157 A CB -0.610 18.329 19.000 -0.102 0.000 1.033 157 A HN 1.671 nan 8.150 nan 0.000 0.516 158 G N -1.328 107.284 108.800 -0.315 0.000 2.218 158 G HA2 -0.225 3.745 3.960 0.016 0.000 0.216 158 G HA3 -0.225 3.745 3.960 0.016 0.000 0.216 158 G C 0.539 175.229 174.900 -0.349 0.000 0.994 158 G CA 0.186 45.058 45.100 -0.381 0.000 0.637 158 G HN 0.564 nan 8.290 nan 0.000 0.505 159 T N 2.298 116.714 114.554 -0.229 0.000 4.653 159 T HA 0.162 4.521 4.350 0.016 0.000 0.236 159 T C 0.558 175.211 174.700 -0.079 0.000 0.740 159 T CA 0.040 62.076 62.100 -0.106 0.000 1.250 159 T CB -0.910 67.913 68.868 -0.075 0.000 1.403 159 T HN 0.375 nan 8.240 nan 0.000 0.813 160 Y N 1.176 121.452 120.300 -0.039 0.000 2.839 160 Y HA -0.010 4.550 4.550 0.016 0.000 0.381 160 Y C 1.626 177.524 175.900 -0.004 0.000 1.362 160 Y CA -0.624 57.462 58.100 -0.023 0.000 1.750 160 Y CB -0.261 38.189 38.460 -0.017 0.000 1.227 160 Y HN 0.368 nan 8.280 nan 0.000 0.504 161 V N 0.191 120.190 119.914 0.142 0.000 3.647 161 V HA 0.030 4.160 4.120 0.016 0.000 0.279 161 V C 0.560 176.710 176.094 0.094 0.000 1.314 161 V CA 0.083 62.443 62.300 0.100 0.000 1.125 161 V CB -0.273 31.596 31.823 0.077 0.000 0.907 161 V HN 0.877 nan 8.190 nan 0.000 0.434 162 Q N 0.758 120.622 119.800 0.106 0.000 2.474 162 Q HA -0.213 4.137 4.340 0.016 0.000 0.282 162 Q C -0.517 175.519 176.000 0.061 0.000 1.323 162 Q CA 0.261 56.110 55.803 0.077 0.000 0.820 162 Q CB -0.664 28.110 28.738 0.060 0.000 0.914 162 Q HN 0.791 nan 8.270 nan 0.000 0.304 163 I N 5.280 125.885 120.570 0.060 0.000 2.578 163 I HA -0.007 4.173 4.170 0.016 0.000 0.286 163 I C 1.009 177.150 176.117 0.041 0.000 1.126 163 I CA -0.109 61.223 61.300 0.054 0.000 1.380 163 I CB 0.188 38.223 38.000 0.057 0.000 1.408 163 I HN 0.352 nan 8.210 nan 0.000 0.532 164 V N 4.159 124.095 119.914 0.038 0.000 3.003 164 V HA 0.465 4.595 4.120 0.016 0.000 0.305 164 V C 0.955 177.062 176.094 0.022 0.000 1.078 164 V CA 0.003 62.318 62.300 0.025 0.000 1.083 164 V CB 1.121 32.957 31.823 0.022 0.000 1.039 164 V HN 0.820 nan 8.190 nan 0.000 0.481 165 A N 2.744 125.568 122.820 0.007 0.000 1.832 165 A HA 0.169 4.499 4.320 0.016 0.000 0.214 165 A C 1.777 179.343 177.584 -0.030 0.000 1.242 165 A CA 0.724 52.759 52.037 -0.003 0.000 0.603 165 A CB -0.233 18.763 19.000 -0.008 0.000 0.902 165 A HN 0.762 nan 8.150 nan 0.000 0.455 166 R N 0.288 120.759 120.500 -0.048 0.000 2.629 166 R HA 0.167 4.517 4.340 0.016 0.000 0.386 166 R C -1.103 175.147 176.300 -0.084 0.000 1.071 166 R CA -0.341 55.703 56.100 -0.093 0.000 1.104 166 R CB -0.790 29.458 30.300 -0.087 0.000 1.370 166 R HN 0.555 nan 8.270 nan 0.000 0.574 167 D N 0.863 121.233 120.400 -0.050 0.000 2.426 167 D HA 0.102 4.752 4.640 0.016 0.000 0.261 167 D C 1.134 177.414 176.300 -0.033 0.000 1.245 167 D CA 1.378 55.361 54.000 -0.030 0.000 0.917 167 D CB 0.310 41.108 40.800 -0.004 0.000 1.123 167 D HN 0.478 nan 8.370 nan 0.000 0.508 168 G N 3.429 112.208 108.800 -0.036 0.000 2.225 168 G HA2 -0.084 3.886 3.960 0.016 0.000 0.267 168 G HA3 -0.084 3.886 3.960 0.016 0.000 0.267 168 G C 0.557 175.447 174.900 -0.016 0.000 1.024 168 G CA 0.370 45.457 45.100 -0.022 0.000 0.784 168 G HN 1.719 nan 8.290 nan 0.000 0.507 169 A N -1.989 120.797 122.820 -0.056 0.000 1.616 169 A HA 0.091 4.420 4.320 0.016 0.000 0.208 169 A C 1.006 178.621 177.584 0.051 0.000 1.293 169 A CA 1.217 53.214 52.037 -0.067 0.000 0.657 169 A CB -1.881 17.120 19.000 0.002 0.000 1.154 169 A HN 2.061 nan 8.150 nan 0.000 0.202 170 Y N -2.092 118.213 120.300 0.008 0.000 4.860 170 Y HA -0.379 4.180 4.550 0.016 0.000 0.229 170 Y C 1.401 177.310 175.900 0.014 0.000 0.996 170 Y CA 1.643 59.750 58.100 0.011 0.000 1.957 170 Y CB -2.131 36.335 38.460 0.011 0.000 1.564 170 Y HN 1.721 nan 8.280 nan 0.000 0.553 171 V N -1.331 118.656 119.914 0.122 0.000 1.984 171 V HA 0.211 4.341 4.120 0.016 0.000 0.272 171 V C 0.833 176.967 176.094 0.067 0.000 1.706 171 V CA 0.396 62.746 62.300 0.085 0.000 1.644 171 V CB 0.085 31.944 31.823 0.059 0.000 1.509 171 V HN 0.297 nan 8.190 nan 0.000 0.511 172 T N 2.395 116.997 114.554 0.079 0.000 2.889 172 T HA 0.626 4.986 4.350 0.016 0.000 0.340 172 T C 0.066 174.803 174.700 0.061 0.000 1.145 172 T CA 0.034 62.173 62.100 0.066 0.000 0.986 172 T CB 0.052 68.967 68.868 0.078 0.000 1.461 172 T HN 0.905 nan 8.240 nan 0.000 0.541 173 L N -0.218 121.040 121.223 0.059 0.000 0.610 173 L HA -0.089 4.261 4.340 0.016 0.000 0.357 173 L C -0.223 176.680 176.870 0.055 0.000 1.004 173 L CA -0.003 54.872 54.840 0.059 0.000 1.222 173 L CB -0.388 41.708 42.059 0.061 0.000 0.146 173 L HN 0.741 nan 8.230 nan 0.000 0.122 174 R N 3.941 124.473 120.500 0.055 0.000 2.547 174 R HA 0.593 4.943 4.340 0.016 0.000 0.280 174 R C -0.541 175.792 176.300 0.054 0.000 1.630 174 R CA -0.673 55.457 56.100 0.051 0.000 1.470 174 R CB 0.607 30.931 30.300 0.041 0.000 1.178 174 R HN 0.461 nan 8.270 nan 0.000 0.591 175 L N 0.037 121.293 121.223 0.055 0.000 2.267 175 L HA 0.666 5.016 4.340 0.016 0.000 0.264 175 L C 1.214 178.112 176.870 0.047 0.000 1.021 175 L CA -1.018 53.856 54.840 0.057 0.000 0.861 175 L CB 0.239 42.333 42.059 0.059 0.000 1.443 175 L HN 0.363 nan 8.230 nan 0.000 0.475 176 R N 1.119 121.647 120.500 0.046 0.000 2.264 176 R HA -0.220 4.130 4.340 0.016 0.000 0.223 176 R C 2.092 178.408 176.300 0.026 0.000 1.090 176 R CA 2.789 58.911 56.100 0.037 0.000 0.857 176 R CB -1.191 29.130 30.300 0.034 0.000 0.835 176 R HN 0.889 nan 8.270 nan 0.000 0.428 177 S N -1.726 113.989 115.700 0.024 0.000 2.548 177 S HA 0.279 4.758 4.470 0.016 0.000 0.215 177 S C -0.025 174.582 174.600 0.012 0.000 0.976 177 S CA 0.257 58.466 58.200 0.015 0.000 0.908 177 S CB 0.316 63.526 63.200 0.017 0.000 0.781 177 S HN 0.656 nan 8.310 nan 0.000 0.519 178 G N 1.713 110.527 108.800 0.023 0.000 2.532 178 G HA2 0.274 4.244 3.960 0.016 0.000 0.300 178 G HA3 0.274 4.244 3.960 0.016 0.000 0.300 178 G C 0.081 175.010 174.900 0.048 0.000 1.911 178 G CA -0.340 44.778 45.100 0.030 0.000 0.948 178 G HN 0.259 nan 8.290 nan 0.000 0.453 179 E N 1.893 122.127 120.200 0.055 0.000 2.418 179 E HA -0.060 4.300 4.350 0.016 0.000 0.197 179 E C 1.143 177.788 176.600 0.075 0.000 1.026 179 E CA 0.411 56.849 56.400 0.064 0.000 0.862 179 E CB 0.011 29.749 29.700 0.062 0.000 0.799 179 E HN 0.596 nan 8.360 nan 0.000 0.518 180 M N 0.930 120.585 119.600 0.091 0.000 2.723 180 M HA 0.231 4.721 4.480 0.016 0.000 0.270 180 M C 1.331 177.672 176.300 0.069 0.000 1.282 180 M CA -0.417 54.934 55.300 0.085 0.000 0.995 180 M CB 0.456 33.124 32.600 0.113 0.000 1.430 180 M HN -0.182 nan 8.290 nan 0.000 0.477 181 R N 2.222 122.758 120.500 0.060 0.000 2.228 181 R HA -0.140 4.209 4.340 0.016 0.000 0.259 181 R C 0.079 176.408 176.300 0.049 0.000 1.183 181 R CA 1.113 57.244 56.100 0.052 0.000 1.002 181 R CB -0.280 30.051 30.300 0.051 0.000 0.879 181 R HN 0.361 nan 8.270 nan 0.000 0.467 182 K N 0.439 120.869 120.400 0.050 0.000 5.095 182 K HA -0.170 4.159 4.320 0.016 0.000 0.311 182 K C -0.383 176.245 176.600 0.047 0.000 0.785 182 K CA 1.162 57.477 56.287 0.048 0.000 0.935 182 K CB -1.577 30.948 32.500 0.042 0.000 1.912 182 K HN 0.261 nan 8.250 nan 0.000 0.396 183 V N -1.344 118.601 119.914 0.052 0.000 2.823 183 V HA 0.450 4.579 4.120 0.016 0.000 0.312 183 V C 0.403 176.532 176.094 0.059 0.000 1.072 183 V CA -1.248 61.082 62.300 0.050 0.000 0.937 183 V CB 2.284 34.134 31.823 0.046 0.000 1.013 183 V HN 0.377 nan 8.190 nan 0.000 0.430 184 E N 1.583 121.815 120.200 0.052 0.000 2.354 184 E HA 0.492 4.852 4.350 0.016 0.000 0.269 184 E C 1.092 177.722 176.600 0.051 0.000 1.036 184 E CA 0.093 56.530 56.400 0.062 0.000 0.876 184 E CB 1.713 31.431 29.700 0.031 0.000 1.009 184 E HN 0.959 nan 8.360 nan 0.000 0.416 185 A N 2.940 125.810 122.820 0.084 0.000 2.225 185 A HA -0.189 4.140 4.320 0.016 0.000 0.215 185 A C 1.537 179.093 177.584 -0.047 0.000 1.164 185 A CA 1.261 53.332 52.037 0.056 0.000 0.710 185 A CB -0.319 18.791 19.000 0.184 0.000 0.780 185 A HN 0.692 nan 8.150 nan 0.000 0.473 186 D N -0.740 119.603 120.400 -0.095 0.000 2.311 186 D HA -0.078 4.572 4.640 0.016 0.000 0.212 186 D C 0.474 176.755 176.300 -0.031 0.000 0.972 186 D CA 0.403 54.353 54.000 -0.083 0.000 0.887 186 D CB -0.459 40.288 40.800 -0.089 0.000 0.915 186 D HN 0.452 nan 8.370 nan 0.000 0.497 187 C N 0.943 120.240 119.300 -0.005 0.000 2.727 187 C HA 0.260 4.729 4.460 0.016 0.000 0.401 187 C C 0.599 175.596 174.990 0.012 0.000 1.294 187 C CA -0.412 58.613 59.018 0.012 0.000 2.134 187 C CB -0.010 27.747 27.740 0.028 0.000 2.724 187 C HN 0.236 nan 8.230 nan 0.000 0.677 188 R N 1.611 122.120 120.500 0.015 0.000 2.338 188 R HA 0.594 4.944 4.340 0.016 0.000 0.317 188 R C 0.034 176.343 176.300 0.016 0.000 0.968 188 R CA -0.176 55.931 56.100 0.012 0.000 0.849 188 R CB 1.113 31.415 30.300 0.004 0.000 1.128 188 R HN 0.839 nan 8.270 nan 0.000 0.448 189 A N 1.652 124.484 122.820 0.020 0.000 2.250 189 A HA 0.437 4.767 4.320 0.016 0.000 0.283 189 A C 0.463 178.046 177.584 -0.002 0.000 1.206 189 A CA -0.112 51.941 52.037 0.026 0.000 0.840 189 A CB 0.647 19.672 19.000 0.043 0.000 1.220 189 A HN 0.728 nan 8.150 nan 0.000 0.505 190 T N -1.817 112.739 114.554 0.003 0.000 3.336 190 T HA 0.336 4.695 4.350 0.016 0.000 0.273 190 T C -0.903 173.811 174.700 0.024 0.000 0.932 190 T CA 0.376 62.465 62.100 -0.019 0.000 0.995 190 T CB -0.316 68.486 68.868 -0.110 0.000 1.213 190 T HN 0.833 nan 8.240 nan 0.000 0.502 191 L N 1.018 122.285 121.223 0.073 0.000 2.768 191 L HA 0.180 4.530 4.340 0.016 0.000 0.566 191 L C 0.255 177.178 176.870 0.089 0.000 1.001 191 L CA 0.732 55.624 54.840 0.088 0.000 1.287 191 L CB -1.471 40.626 42.059 0.062 0.000 1.674 191 L HN 0.581 nan 8.230 nan 0.000 0.827 192 G N 2.003 110.870 108.800 0.112 0.000 2.606 192 G HA2 0.627 4.596 3.960 0.016 0.000 0.300 192 G HA3 0.627 4.596 3.960 0.016 0.000 0.300 192 G C -0.111 174.758 174.900 -0.053 0.000 1.360 192 G CA -0.233 44.918 45.100 0.085 0.000 0.783 192 G HN 0.380 nan 8.290 nan 0.000 0.484 193 E N -1.090 118.968 120.200 -0.238 0.000 2.481 193 E HA 0.119 4.479 4.350 0.016 0.000 0.195 193 E C 1.089 177.388 176.600 -0.501 0.000 1.047 193 E CA 0.344 56.431 56.400 -0.522 0.000 0.867 193 E CB 0.567 29.916 29.700 -0.586 0.000 0.858 193 E HN 0.505 nan 8.360 nan 0.000 0.513 194 V N -1.685 118.015 119.914 -0.357 0.000 2.294 194 V HA 0.717 4.847 4.120 0.016 0.000 0.272 194 V C 0.684 176.699 176.094 -0.132 0.000 1.027 194 V CA -0.209 61.947 62.300 -0.240 0.000 0.823 194 V CB 0.904 32.626 31.823 -0.167 0.000 1.030 194 V HN 0.067 nan 8.190 nan 0.000 0.457 195 G N 4.360 113.077 108.800 -0.139 0.000 2.613 195 G HA2 0.157 4.127 3.960 0.016 0.000 0.218 195 G HA3 0.157 4.127 3.960 0.016 0.000 0.218 195 G C 0.239 175.050 174.900 -0.148 0.000 1.508 195 G CA -0.315 44.724 45.100 -0.102 0.000 0.788 195 G HN 0.613 nan 8.290 nan 0.000 0.603 196 N N 1.266 119.841 118.700 -0.208 0.000 2.955 196 N HA 0.504 5.254 4.740 0.016 0.000 0.242 196 N C 1.081 176.429 175.510 -0.270 0.000 1.123 196 N CA -0.012 52.822 53.050 -0.360 0.000 0.949 196 N CB 1.651 39.766 38.487 -0.620 0.000 1.214 196 N HN 0.316 nan 8.380 nan 0.000 0.504 197 A N 1.456 124.164 122.820 -0.187 0.000 1.940 197 A HA -0.214 4.116 4.320 0.016 0.000 0.219 197 A C 1.840 179.372 177.584 -0.086 0.000 1.176 197 A CA 1.507 53.477 52.037 -0.110 0.000 0.631 197 A CB -0.118 18.845 19.000 -0.062 0.000 0.814 197 A HN 0.487 nan 8.150 nan 0.000 0.446 198 E N -0.158 119.965 120.200 -0.128 0.000 2.047 198 E HA -0.152 4.207 4.350 0.016 0.000 0.191 198 E C 1.672 178.337 176.600 0.109 0.000 0.987 198 E CA 1.427 57.822 56.400 -0.007 0.000 0.799 198 E CB -0.532 29.172 29.700 0.007 0.000 0.752 198 E HN 0.721 nan 8.360 nan 0.000 0.449 199 H N -1.283 117.774 119.070 -0.022 0.000 2.567 199 H HA 0.090 4.655 4.556 0.016 0.000 0.276 199 H C 1.190 176.526 175.328 0.013 0.000 1.016 199 H CA 0.955 57.007 56.048 0.007 0.000 1.186 199 H CB 0.088 29.855 29.762 0.008 0.000 1.351 199 H HN 0.128 nan 8.280 nan 0.000 0.605 200 M N -1.423 118.235 119.600 0.096 0.000 2.139 200 M HA 0.122 4.612 4.480 0.016 0.000 0.343 200 M C 0.905 177.227 176.300 0.036 0.000 0.886 200 M CA 0.134 55.467 55.300 0.054 0.000 1.134 200 M CB 0.526 33.140 32.600 0.024 0.000 2.064 200 M HN 0.078 nan 8.290 nan 0.000 0.699 201 L N 1.756 122.999 121.223 0.033 0.000 2.610 201 L HA 0.216 4.566 4.340 0.016 0.000 0.232 201 L C 0.425 177.319 176.870 0.041 0.000 1.149 201 L CA 0.771 55.630 54.840 0.032 0.000 0.872 201 L CB -0.451 41.623 42.059 0.026 0.000 0.992 201 L HN 0.269 nan 8.230 nan 0.000 0.447 202 R N -2.422 118.109 120.500 0.052 0.000 2.707 202 R HA 0.427 4.777 4.340 0.016 0.000 0.272 202 R C -1.154 175.179 176.300 0.054 0.000 1.011 202 R CA -0.932 55.200 56.100 0.053 0.000 0.893 202 R CB 0.793 31.129 30.300 0.061 0.000 1.233 202 R HN -0.243 nan 8.270 nan 0.000 0.464 203 V N 3.767 123.708 119.914 0.046 0.000 2.557 203 V HA -0.052 4.077 4.120 0.016 0.000 0.301 203 V C 1.688 177.811 176.094 0.049 0.000 1.026 203 V CA 0.422 62.748 62.300 0.043 0.000 1.137 203 V CB 0.364 32.207 31.823 0.034 0.000 0.917 203 V HN 0.681 nan 8.190 nan 0.000 0.484 204 L N 4.067 125.320 121.223 0.051 0.000 2.102 204 L HA 0.400 4.750 4.340 0.016 0.000 0.202 204 L C 1.130 178.029 176.870 0.048 0.000 1.076 204 L CA 1.237 56.109 54.840 0.053 0.000 0.761 204 L CB -0.194 41.899 42.059 0.058 0.000 0.921 204 L HN 0.847 nan 8.230 nan 0.000 0.444 205 G N -0.936 107.891 108.800 0.045 0.000 2.441 205 G HA2 0.270 4.240 3.960 0.016 0.000 0.294 205 G HA3 0.270 4.240 3.960 0.016 0.000 0.294 205 G C -1.069 173.843 174.900 0.021 0.000 1.393 205 G CA -0.617 44.503 45.100 0.033 0.000 0.796 205 G HN -0.082 nan 8.290 nan 0.000 0.494 206 K N 0.109 120.509 120.400 -0.001 0.000 2.896 206 K HA 0.546 4.875 4.320 0.016 0.000 0.210 206 K C 0.537 177.102 176.600 -0.060 0.000 1.116 206 K CA -0.176 56.100 56.287 -0.019 0.000 1.050 206 K CB 1.476 33.968 32.500 -0.012 0.000 0.812 206 K HN 0.647 nan 8.250 nan 0.000 0.462 207 A N 0.525 123.287 122.820 -0.097 0.000 2.274 207 A HA 0.814 5.143 4.320 0.016 0.000 0.297 207 A C 0.402 177.986 177.584 0.000 0.000 1.191 207 A CA -0.260 51.750 52.037 -0.046 0.000 0.889 207 A CB 0.600 19.540 19.000 -0.099 0.000 1.294 207 A HN 0.315 nan 8.150 nan 0.000 0.506 208 G N -3.401 105.455 108.800 0.093 0.000 2.818 208 G HA2 0.560 4.530 3.960 0.016 0.000 0.286 208 G HA3 0.560 4.530 3.960 0.016 0.000 0.286 208 G C 0.730 175.823 174.900 0.321 0.000 1.364 208 G CA 0.233 45.432 45.100 0.166 0.000 0.938 208 G HN 1.353 nan 8.290 nan 0.000 0.490 209 A N -0.372 122.626 122.820 0.296 0.000 2.032 209 A HA 0.115 4.445 4.320 0.016 0.000 0.221 209 A C 2.572 180.226 177.584 0.116 0.000 1.165 209 A CA 2.643 54.807 52.037 0.212 0.000 0.645 209 A CB -0.736 18.327 19.000 0.104 0.000 0.807 209 A HN 1.606 nan 8.150 nan 0.000 0.453 210 A N -0.123 122.769 122.820 0.120 0.000 2.186 210 A HA -0.057 4.272 4.320 0.016 0.000 0.219 210 A C 1.730 179.360 177.584 0.076 0.000 1.159 210 A CA 1.496 53.578 52.037 0.074 0.000 0.680 210 A CB -0.368 18.672 19.000 0.067 0.000 0.787 210 A HN 0.786 nan 8.150 nan 0.000 0.467 211 R N -2.884 117.698 120.500 0.137 0.000 2.534 211 R HA 0.175 4.525 4.340 0.016 0.000 0.438 211 R C 0.690 177.124 176.300 0.224 0.000 0.913 211 R CA 0.181 56.360 56.100 0.132 0.000 1.130 211 R CB -0.575 29.786 30.300 0.101 0.000 1.611 211 R HN 0.671 nan 8.270 nan 0.000 0.571 212 W N 0.379 121.682 121.300 0.005 0.000 3.330 212 W HA 0.326 4.996 4.660 0.017 0.000 0.194 212 W C 0.221 176.747 176.519 0.012 0.000 1.041 212 W CA -0.184 57.165 57.345 0.006 0.000 1.399 212 W CB -0.019 29.443 29.460 0.002 0.000 0.694 212 W HN -0.112 nan 8.180 nan 0.000 0.832 213 R N 1.606 121.628 120.500 -0.797 0.000 2.235 213 R HA 0.083 4.433 4.340 0.016 0.000 0.213 213 R C 1.730 177.821 176.300 -0.348 0.000 1.059 213 R CA 1.529 57.126 56.100 -0.838 0.000 0.997 213 R CB -0.544 29.335 30.300 -0.701 0.000 0.884 213 R HN 0.397 nan 8.270 nan 0.000 0.462 214 G N -0.472 108.228 108.800 -0.166 0.000 4.399 214 G HA2 0.306 4.276 3.960 0.016 0.000 0.268 214 G HA3 0.306 4.276 3.960 0.016 0.000 0.268 214 G C -0.495 174.406 174.900 0.001 0.000 1.038 214 G CA -0.021 45.054 45.100 -0.041 0.000 0.811 214 G HN 0.060 nan 8.290 nan 0.000 0.408 215 V N -0.445 119.474 119.914 0.008 0.000 3.301 215 V HA 0.621 4.751 4.120 0.016 0.000 0.291 215 V C -1.612 174.501 176.094 0.032 0.000 1.549 215 V CA -1.140 61.167 62.300 0.011 0.000 1.061 215 V CB 2.383 34.205 31.823 -0.002 0.000 1.154 215 V HN 0.246 nan 8.190 nan 0.000 0.466 216 R N 2.336 122.838 120.500 0.003 0.000 2.670 216 R HA 0.538 4.888 4.340 0.016 0.000 0.289 216 R C -2.035 174.235 176.300 -0.050 0.000 0.965 216 R CA -1.486 54.610 56.100 -0.008 0.000 0.899 216 R CB 2.080 32.366 30.300 -0.024 0.000 1.173 216 R HN 0.579 nan 8.270 nan 0.000 0.456 217 P HA -0.013 nan 4.420 nan 0.000 0.200 217 P C 0.695 177.930 177.300 -0.109 0.000 1.204 217 P CA 1.210 64.283 63.100 -0.045 0.000 0.886 217 P CB 0.284 31.983 31.700 -0.001 0.000 0.718 218 T N -3.178 111.328 114.554 -0.080 0.000 3.449 218 T HA 0.132 4.491 4.350 0.016 0.000 0.268 218 T C 1.287 175.975 174.700 -0.020 0.000 0.996 218 T CA 1.919 63.985 62.100 -0.057 0.000 1.125 218 T CB -0.858 68.111 68.868 0.169 0.000 1.172 218 T HN -0.013 nan 8.240 nan 0.000 0.430 219 V N 0.119 120.038 119.914 0.008 0.000 0.529 219 V HA -0.299 3.831 4.120 0.016 0.000 0.082 219 V C 0.256 176.362 176.094 0.021 0.000 2.584 219 V CA 2.282 64.586 62.300 0.007 0.000 3.693 219 V CB -1.961 29.856 31.823 -0.010 0.000 1.071 219 V HN 0.760 nan 8.190 nan 0.000 1.067 220 R N -0.453 120.073 120.500 0.043 0.000 2.799 220 R HA 0.710 5.060 4.340 0.016 0.000 0.270 220 R C 0.638 176.990 176.300 0.088 0.000 1.010 220 R CA -0.262 55.866 56.100 0.047 0.000 0.916 220 R CB 1.963 32.280 30.300 0.029 0.000 1.228 220 R HN 0.462 nan 8.270 nan 0.000 0.469 221 G N -0.766 108.054 108.800 0.033 0.000 3.408 221 G HA2 -0.105 3.865 3.960 0.016 0.000 0.214 221 G HA3 -0.105 3.865 3.960 0.016 0.000 0.214 221 G C 0.898 175.770 174.900 -0.046 0.000 1.557 221 G CA 0.579 45.682 45.100 0.006 0.000 0.801 221 G HN 0.579 nan 8.290 nan 0.000 0.883 222 T N 0.488 114.958 114.554 -0.140 0.000 2.837 222 T HA 0.480 4.840 4.350 0.016 0.000 0.248 222 T C 1.655 176.308 174.700 -0.079 0.000 1.033 222 T CA 1.136 63.081 62.100 -0.259 0.000 1.150 222 T CB -0.567 68.117 68.868 -0.308 0.000 0.865 222 T HN 0.887 nan 8.240 nan 0.000 0.425 223 A N 2.514 125.300 122.820 -0.057 0.000 2.561 223 A HA 0.511 4.841 4.320 0.016 0.000 0.234 223 A C 0.405 177.979 177.584 -0.017 0.000 1.055 223 A CA -0.081 51.933 52.037 -0.037 0.000 0.756 223 A CB -0.920 18.061 19.000 -0.032 0.000 0.986 223 A HN 0.847 nan 8.150 nan 0.000 0.505 224 M N 1.497 121.085 119.600 -0.020 0.000 7.110 224 M HA -0.189 4.301 4.480 0.016 0.000 0.157 224 M C 0.202 176.506 176.300 0.006 0.000 0.634 224 M CA 1.155 56.450 55.300 -0.010 0.000 1.295 224 M CB -0.973 31.625 32.600 -0.004 0.000 0.556 224 M HN 2.322 nan 8.290 nan 0.000 0.190 225 N N 3.351 122.054 118.700 0.004 0.000 2.537 225 N HA -0.134 4.616 4.740 0.016 0.000 0.302 225 N C -2.089 173.438 175.510 0.029 0.000 1.368 225 N CA 0.806 53.864 53.050 0.013 0.000 0.666 225 N CB -1.047 37.450 38.487 0.016 0.000 1.006 225 N HN 0.640 nan 8.380 nan 0.000 0.507 226 P HA -0.103 nan 4.420 nan 0.000 0.231 226 P C 1.445 178.769 177.300 0.040 0.000 1.158 226 P CA 1.020 64.144 63.100 0.040 0.000 0.763 226 P CB -0.157 31.559 31.700 0.026 0.000 0.805 227 V N -2.292 117.641 119.914 0.033 0.000 3.362 227 V HA -0.174 3.955 4.120 0.016 0.000 0.275 227 V C 0.928 177.044 176.094 0.037 0.000 1.208 227 V CA 1.811 64.129 62.300 0.029 0.000 1.195 227 V CB -1.828 30.009 31.823 0.023 0.000 0.843 227 V HN 0.186 nan 8.190 nan 0.000 0.556 228 D N -1.198 119.235 120.400 0.055 0.000 2.973 228 D HA 0.149 4.798 4.640 0.016 0.000 0.187 228 D C 0.797 177.150 176.300 0.089 0.000 1.467 228 D CA 0.214 54.256 54.000 0.070 0.000 1.515 228 D CB -0.321 40.529 40.800 0.083 0.000 1.182 228 D HN 0.412 nan 8.370 nan 0.000 0.213 229 H N 1.085 120.179 119.070 0.040 0.000 2.707 229 H HA 0.333 4.898 4.556 0.015 0.000 0.359 229 H C -1.848 173.530 175.328 0.082 0.000 1.113 229 H CA -1.394 54.692 56.048 0.063 0.000 1.422 229 H CB 1.218 31.027 29.762 0.079 0.000 1.443 229 H HN -0.107 nan 8.280 nan 0.000 0.591 230 P HA -0.092 nan 4.420 nan 0.000 0.281 230 P C -1.004 176.248 177.300 -0.081 0.000 1.349 230 P CA 1.269 64.163 63.100 -0.344 0.000 0.742 230 P CB -0.285 31.177 31.700 -0.397 0.000 1.202 231 H N -2.252 116.772 119.070 -0.076 0.000 3.037 231 H HA 0.595 5.161 4.556 0.016 0.000 0.336 231 H C -0.192 175.155 175.328 0.032 0.000 1.323 231 H CA -0.826 55.224 56.048 0.004 0.000 1.159 231 H CB 1.310 31.032 29.762 -0.066 0.000 1.882 231 H HN -0.172 nan 8.280 nan 0.000 0.535 232 G N 0.788 109.500 108.800 -0.147 0.000 3.982 232 G HA2 0.490 4.460 3.960 0.016 0.000 0.274 232 G HA3 0.490 4.460 3.960 0.016 0.000 0.274 232 G C 0.765 175.492 174.900 -0.288 0.000 1.847 232 G CA 0.294 45.100 45.100 -0.490 0.000 0.608 232 G HN 1.155 nan 8.290 nan 0.000 0.407 233 G N 0.423 109.164 108.800 -0.098 0.000 5.260 233 G HA2 0.204 4.174 3.960 0.016 0.000 0.276 233 G HA3 0.204 4.174 3.960 0.016 0.000 0.276 233 G C 1.399 176.268 174.900 -0.052 0.000 1.357 233 G CA 1.801 46.869 45.100 -0.052 0.000 1.008 233 G HN 2.544 nan 8.290 nan 0.000 0.777 234 G N -1.471 107.287 108.800 -0.070 0.000 2.384 234 G HA2 0.472 4.442 3.960 0.016 0.000 0.113 234 G HA3 0.472 4.442 3.960 0.016 0.000 0.113 234 G C 0.250 175.123 174.900 -0.044 0.000 1.224 234 G CA 0.698 45.767 45.100 -0.053 0.000 1.126 234 G HN 1.573 nan 8.290 nan 0.000 0.461 235 E N -0.374 119.810 120.200 -0.025 0.000 2.808 235 E HA -0.221 4.139 4.350 0.016 0.000 0.263 235 E C 1.512 178.100 176.600 -0.020 0.000 1.151 235 E CA 1.580 57.972 56.400 -0.014 0.000 0.750 235 E CB -1.477 28.224 29.700 0.001 0.000 1.357 235 E HN 2.533 nan 8.360 nan 0.000 0.439 236 G N 0.075 108.852 108.800 -0.039 0.000 2.180 236 G HA2 -0.462 3.508 3.960 0.016 0.000 0.263 236 G HA3 -0.462 3.508 3.960 0.016 0.000 0.263 236 G C 0.853 175.713 174.900 -0.067 0.000 0.989 236 G CA 1.393 46.461 45.100 -0.053 0.000 0.692 236 G HN 0.518 nan 8.290 nan 0.000 0.526 237 R N 0.695 121.166 120.500 -0.048 0.000 2.075 237 R HA 0.211 4.561 4.340 0.016 0.000 0.220 237 R C 1.960 178.242 176.300 -0.030 0.000 1.118 237 R CA 1.332 57.430 56.100 -0.002 0.000 0.986 237 R CB -0.920 29.446 30.300 0.110 0.000 0.884 237 R HN 0.914 nan 8.270 nan 0.000 0.439 238 N N -0.590 118.036 118.700 -0.123 0.000 2.487 238 N HA -0.455 4.295 4.740 0.016 0.000 0.158 238 N C 0.480 176.073 175.510 0.137 0.000 0.280 238 N CA 2.464 55.320 53.050 -0.324 0.000 1.652 238 N CB -1.281 36.943 38.487 -0.438 0.000 1.266 238 N HN 0.359 nan 8.380 nan 0.000 0.411 239 F N -0.987 119.076 119.950 0.188 0.000 2.619 239 F HA -0.120 4.408 4.527 0.002 0.000 0.425 239 F C 1.072 177.029 175.800 0.262 0.000 0.575 239 F CA 1.723 59.844 58.000 0.202 0.000 1.289 239 F CB -1.662 37.398 39.000 0.100 0.000 1.859 239 F HN 0.875 nan 8.300 nan 0.000 0.280 240 G N 0.364 109.530 108.800 0.610 0.000 2.543 240 G HA2 0.367 4.337 3.960 0.016 0.000 0.290 240 G HA3 0.367 4.337 3.960 0.016 0.000 0.290 240 G C -0.290 174.697 174.900 0.145 0.000 1.310 240 G CA -0.430 44.818 45.100 0.246 0.000 1.025 240 G HN 0.237 nan 8.290 nan 0.000 0.502 241 K N 0.550 120.959 120.400 0.016 0.000 2.262 241 K HA 0.191 4.521 4.320 0.016 0.000 0.288 241 K C -0.749 175.798 176.600 -0.088 0.000 1.090 241 K CA -0.311 55.958 56.287 -0.030 0.000 0.918 241 K CB -0.243 32.246 32.500 -0.019 0.000 1.139 241 K HN 0.756 nan 8.250 nan 0.000 0.462 242 H N 3.414 122.376 119.070 -0.180 0.000 2.716 242 H HA 0.402 4.967 4.556 0.016 0.000 0.260 242 H C -2.556 172.800 175.328 0.046 0.000 1.280 242 H CA -1.996 53.970 56.048 -0.136 0.000 1.506 242 H CB 0.461 30.116 29.762 -0.178 0.000 1.514 242 H HN 0.361 nan 8.280 nan 0.000 0.502 243 P HA 0.062 nan 4.420 nan 0.000 0.277 243 P C -0.059 177.321 177.300 0.134 0.000 1.271 243 P CA -0.790 62.323 63.100 0.022 0.000 0.795 243 P CB 1.629 33.333 31.700 0.006 0.000 1.101 244 V N 1.282 121.282 119.914 0.144 0.000 2.149 244 V HA 0.055 4.185 4.120 0.016 0.000 0.245 244 V C 0.984 177.170 176.094 0.154 0.000 1.349 244 V CA 0.007 62.414 62.300 0.179 0.000 1.289 244 V CB -1.231 30.685 31.823 0.155 0.000 1.401 244 V HN 0.720 nan 8.190 nan 0.000 0.501 245 T N 2.092 116.706 114.554 0.100 0.000 2.919 245 T HA 0.328 4.688 4.350 0.016 0.000 0.302 245 T C -1.233 173.528 174.700 0.102 0.000 1.031 245 T CA -1.279 60.869 62.100 0.079 0.000 1.127 245 T CB 1.079 69.957 68.868 0.016 0.000 0.952 245 T HN 0.414 nan 8.240 nan 0.000 0.540 246 P HA 0.261 nan 4.420 nan 0.000 0.255 246 P C -0.099 177.310 177.300 0.183 0.000 1.357 246 P CA -0.130 63.046 63.100 0.126 0.000 0.839 246 P CB -0.043 31.718 31.700 0.102 0.000 1.356 247 W N 0.620 121.918 121.300 -0.003 0.000 2.865 247 W HA 0.390 5.060 4.660 0.015 0.000 0.300 247 W C 0.722 177.239 176.519 -0.004 0.000 1.096 247 W CA 1.129 58.472 57.345 -0.003 0.000 1.524 247 W CB 0.902 30.361 29.460 -0.003 0.000 0.991 247 W HN 0.116 nan 8.180 nan 0.000 0.571 248 G N 0.952 109.916 108.800 0.275 0.000 2.757 248 G HA2 -0.105 3.864 3.960 0.016 0.000 0.638 248 G HA3 -0.105 3.864 3.960 0.016 0.000 0.638 248 G C -0.658 174.372 174.900 0.218 0.000 1.344 248 G CA -0.373 44.818 45.100 0.152 0.000 0.855 248 G HN 0.755 nan 8.290 nan 0.000 0.537 249 V N -1.425 118.562 119.914 0.121 0.000 5.699 249 V HA 0.391 4.521 4.120 0.016 0.000 0.097 249 V C 1.866 177.999 176.094 0.064 0.000 0.952 249 V CA 1.484 63.850 62.300 0.110 0.000 1.203 249 V CB 0.153 32.022 31.823 0.077 0.000 1.952 249 V HN 0.960 nan 8.190 nan 0.000 0.563 250 Q N 0.190 120.009 119.800 0.032 0.000 2.500 250 Q HA 0.081 4.430 4.340 0.016 0.000 0.213 250 Q C 0.005 176.011 176.000 0.011 0.000 0.974 250 Q CA 1.345 57.160 55.803 0.019 0.000 0.918 250 Q CB 0.234 28.975 28.738 0.005 0.000 0.980 250 Q HN 0.663 nan 8.270 nan 0.000 0.505 251 T N -1.662 112.896 114.554 0.006 0.000 3.168 251 T HA 0.266 4.626 4.350 0.016 0.000 0.373 251 T C -1.038 173.649 174.700 -0.021 0.000 1.681 251 T CA -0.349 61.748 62.100 -0.005 0.000 1.135 251 T CB 0.963 69.824 68.868 -0.011 0.000 1.477 251 T HN 0.333 nan 8.240 nan 0.000 0.480 252 K N 1.545 121.922 120.400 -0.040 0.000 2.116 252 K HA 0.470 4.799 4.320 0.016 0.000 0.125 252 K C 0.877 177.425 176.600 -0.087 0.000 2.138 252 K CA 0.032 56.278 56.287 -0.067 0.000 1.184 252 K CB -0.540 31.906 32.500 -0.091 0.000 2.323 252 K HN 1.605 nan 8.250 nan 0.000 0.469 253 G N 1.946 110.690 108.800 -0.093 0.000 2.801 253 G HA2 -0.247 3.722 3.960 0.016 0.000 0.686 253 G HA3 -0.247 3.722 3.960 0.016 0.000 0.686 253 G C -0.080 174.692 174.900 -0.212 0.000 1.507 253 G CA 0.471 45.501 45.100 -0.116 0.000 0.980 253 G HN 0.413 nan 8.290 nan 0.000 0.589 254 K N -0.005 120.253 120.400 -0.236 0.000 2.462 254 K HA 0.239 4.568 4.320 0.016 0.000 0.201 254 K C 1.007 177.499 176.600 -0.180 0.000 1.268 254 K CA 0.692 56.781 56.287 -0.330 0.000 0.933 254 K CB 0.184 32.398 32.500 -0.478 0.000 1.162 254 K HN 0.362 nan 8.250 nan 0.000 0.527 255 K N 1.135 121.477 120.400 -0.098 0.000 2.276 255 K HA 0.071 4.400 4.320 0.016 0.000 0.283 255 K C 0.266 176.838 176.600 -0.047 0.000 1.044 255 K CA 0.178 56.433 56.287 -0.052 0.000 0.944 255 K CB 1.562 34.050 32.500 -0.020 0.000 1.012 255 K HN 0.181 nan 8.250 nan 0.000 0.472 256 T N 2.700 117.232 114.554 -0.036 0.000 3.480 256 T HA 0.167 4.527 4.350 0.016 0.000 0.229 256 T C -0.010 174.682 174.700 -0.013 0.000 0.944 256 T CA 0.485 62.570 62.100 -0.026 0.000 1.388 256 T CB 0.278 69.129 68.868 -0.028 0.000 1.180 256 T HN 0.456 nan 8.240 nan 0.000 0.414 257 R N 0.899 121.394 120.500 -0.009 0.000 2.828 257 R HA 0.771 5.120 4.340 0.016 0.000 0.264 257 R C -1.048 175.254 176.300 0.002 0.000 1.022 257 R CA -0.253 55.846 56.100 -0.002 0.000 1.021 257 R CB 1.988 32.286 30.300 -0.002 0.000 1.163 257 R HN 0.646 nan 8.270 nan 0.000 0.494 258 S N -0.398 115.305 115.700 0.006 0.000 2.710 258 S HA 0.182 4.662 4.470 0.016 0.000 0.274 258 S C -1.284 173.321 174.600 0.009 0.000 1.029 258 S CA -1.307 56.898 58.200 0.009 0.000 0.864 258 S CB 0.114 63.321 63.200 0.012 0.000 1.103 258 S HN 0.688 nan 8.310 nan 0.000 0.460 259 N N 1.245 119.951 118.700 0.010 0.000 2.297 259 N HA 0.198 4.948 4.740 0.016 0.000 0.232 259 N C 0.793 176.311 175.510 0.012 0.000 1.311 259 N CA 0.537 53.593 53.050 0.010 0.000 0.897 259 N CB 0.180 38.672 38.487 0.009 0.000 1.137 259 N HN 1.155 nan 8.380 nan 0.000 0.449 260 K N -0.001 120.407 120.400 0.013 0.000 10.611 260 K HA -0.452 3.877 4.320 0.016 0.000 0.501 260 K C -0.162 176.449 176.600 0.018 0.000 0.444 260 K CA 3.171 59.467 56.287 0.016 0.000 1.786 260 K CB -0.826 31.685 32.500 0.018 0.000 0.803 260 K HN 0.926 nan 8.250 nan 0.000 1.210 261 R N 0.966 121.478 120.500 0.019 0.000 3.188 261 R HA -0.122 4.228 4.340 0.016 0.000 0.247 261 R C -1.614 174.700 176.300 0.023 0.000 0.918 261 R CA 1.632 57.744 56.100 0.020 0.000 0.629 261 R CB -2.275 28.034 30.300 0.015 0.000 1.087 261 R HN 0.401 nan 8.270 nan 0.000 0.462 262 T N 1.664 116.234 114.554 0.027 0.000 2.910 262 T HA 0.334 4.694 4.350 0.016 0.000 0.323 262 T C 0.370 175.094 174.700 0.040 0.000 1.091 262 T CA -0.005 62.114 62.100 0.032 0.000 0.960 262 T CB 0.903 69.790 68.868 0.033 0.000 1.024 262 T HN 0.518 nan 8.240 nan 0.000 0.509 263 D N 1.237 121.664 120.400 0.046 0.000 2.267 263 D HA 0.116 4.766 4.640 0.016 0.000 0.297 263 D C 1.160 177.510 176.300 0.083 0.000 1.087 263 D CA -0.361 53.672 54.000 0.055 0.000 0.864 263 D CB 0.055 40.880 40.800 0.042 0.000 1.557 263 D HN 0.346 nan 8.370 nan 0.000 0.523 264 K N -0.934 119.516 120.400 0.084 0.000 4.104 264 K HA -0.312 4.018 4.320 0.016 0.000 0.367 264 K C 0.714 177.425 176.600 0.186 0.000 0.615 264 K CA 2.139 58.485 56.287 0.098 0.000 1.598 264 K CB -1.439 31.103 32.500 0.069 0.000 1.261 264 K HN 0.424 nan 8.250 nan 0.000 0.503 265 F N 0.863 120.817 119.950 0.005 0.000 2.455 265 F HA 0.221 4.758 4.527 0.017 0.000 0.278 265 F C 0.007 175.810 175.800 0.004 0.000 0.887 265 F CA 0.086 58.088 58.000 0.004 0.000 1.104 265 F CB 0.927 39.930 39.000 0.005 0.000 0.949 265 F HN 0.061 nan 8.300 nan 0.000 0.750 266 I N 1.942 122.524 120.570 0.020 0.000 3.642 266 I HA -0.237 3.943 4.170 0.016 0.000 0.126 266 I C 0.759 176.742 176.117 -0.224 0.000 1.001 266 I CA 0.304 61.552 61.300 -0.087 0.000 2.743 266 I CB -1.493 36.495 38.000 -0.020 0.000 1.244 266 I HN 0.140 nan 8.210 nan 0.000 0.343 267 V N 1.751 121.438 119.914 -0.378 0.000 3.241 267 V HA -0.130 3.999 4.120 0.016 0.000 0.269 267 V C 2.020 177.982 176.094 -0.220 0.000 1.151 267 V CA 1.315 63.353 62.300 -0.437 0.000 1.158 267 V CB -0.926 30.624 31.823 -0.454 0.000 0.764 267 V HN 1.063 nan 8.190 nan 0.000 0.508 268 R N 0.777 121.191 120.500 -0.144 0.000 1.206 268 R HA -0.277 4.073 4.340 0.016 0.000 0.020 268 R C 0.919 177.178 176.300 -0.067 0.000 0.960 268 R CA 2.859 58.908 56.100 -0.085 0.000 1.963 268 R CB -1.397 28.861 30.300 -0.070 0.000 0.163 268 R HN 0.877 nan 8.270 nan 0.000 0.724 269 R N 0.000 120.457 120.500 -0.072 0.000 2.786 269 R HA 0.000 4.350 4.340 0.016 0.000 0.208 269 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 269 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535