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 2qv6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIQITVIQID NYGPWTVTPN PRRESDLQAL QSRLYADLNL MFGAHKGLVF DATA SEQUENCE YTRFDNLIAI TNGIDLITHK RIQESIRNRY PFTVSMVIAS AETPYEAQKL DATA SEQUENCE ATETLQEYGS AQDENRKEVL DVANELVVDG YVQIAHIDIN NITGTLTDIV DATA SEQUENCE SAYDTYLNVN KVKLALMEEL LKYNALLFFI GGDNFMAPSN GMSEEDFLDI DATA SEQUENCE FNRINKKYKI ELKAGIGIGR TAEDASNLAD IGLEKIRGKL VDKNVCTLKQ DATA SEQUENCE DDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 2.424 122.914 120.570 -0.133 0.000 2.441 2 I HA 0.448 4.617 4.170 -0.001 0.000 0.295 2 I C -0.490 175.598 176.117 -0.048 0.000 0.994 2 I CA -0.273 60.963 61.300 -0.108 0.000 1.144 2 I CB 1.804 39.733 38.000 -0.120 0.000 1.314 2 I HN 0.801 nan 8.210 nan 0.000 0.445 3 Q N 7.652 127.436 119.800 -0.027 0.000 2.307 3 Q HA 0.495 4.834 4.340 -0.001 0.000 0.262 3 Q C -1.611 174.382 176.000 -0.012 0.000 0.961 3 Q CA -0.711 55.085 55.803 -0.013 0.000 0.882 3 Q CB 1.453 30.195 28.738 0.007 0.000 1.264 3 Q HN 0.554 nan 8.270 nan 0.000 0.446 4 I N 3.025 123.583 120.570 -0.019 0.000 2.509 4 I HA 0.353 4.522 4.170 -0.001 0.000 0.293 4 I C -0.470 175.625 176.117 -0.037 0.000 1.020 4 I CA -0.578 60.708 61.300 -0.023 0.000 1.088 4 I CB 2.180 40.172 38.000 -0.014 0.000 1.267 4 I HN 0.604 nan 8.210 nan 0.000 0.430 5 T N 5.155 119.677 114.554 -0.053 0.000 2.779 5 T HA 0.459 4.809 4.350 -0.001 0.000 0.280 5 T C -0.096 174.565 174.700 -0.064 0.000 0.987 5 T CA -0.401 61.671 62.100 -0.047 0.000 0.966 5 T CB 1.941 70.822 68.868 0.021 0.000 0.933 5 T HN 0.206 nan 8.240 nan 0.000 0.442 6 V N 5.220 125.107 119.914 -0.045 0.000 2.439 6 V HA 0.485 4.604 4.120 -0.001 0.000 0.282 6 V C -0.038 176.039 176.094 -0.029 0.000 1.039 6 V CA -0.631 61.645 62.300 -0.039 0.000 0.913 6 V CB 0.993 32.797 31.823 -0.032 0.000 0.983 6 V HN 0.760 nan 8.190 nan 0.000 0.460 7 I N 4.680 125.232 120.570 -0.030 0.000 2.433 7 I HA 0.551 4.721 4.170 -0.001 0.000 0.292 7 I C -0.307 175.785 176.117 -0.042 0.000 1.001 7 I CA -0.306 60.984 61.300 -0.018 0.000 1.119 7 I CB 1.783 39.784 38.000 0.002 0.000 1.289 7 I HN 0.608 nan 8.210 nan 0.000 0.438 8 Q N 6.078 125.845 119.800 -0.054 0.000 2.305 8 Q HA 0.536 4.875 4.340 -0.001 0.000 0.271 8 Q C -1.336 174.587 176.000 -0.129 0.000 1.046 8 Q CA -0.753 55.002 55.803 -0.080 0.000 0.798 8 Q CB 2.448 31.158 28.738 -0.046 0.000 1.286 8 Q HN 0.598 nan 8.270 nan 0.000 0.435 9 I N 3.637 124.065 120.570 -0.237 0.000 2.517 9 I HA 0.022 4.191 4.170 -0.001 0.000 0.285 9 I C -0.094 175.922 176.117 -0.169 0.000 1.106 9 I CA -0.009 61.068 61.300 -0.371 0.000 1.402 9 I CB 0.377 37.831 38.000 -0.909 0.000 1.399 9 I HN 0.480 nan 8.210 nan 0.000 0.535 10 D N 7.121 127.468 120.400 -0.088 0.000 2.425 10 D HA -0.069 4.570 4.640 -0.001 0.000 0.247 10 D C 0.890 177.225 176.300 0.059 0.000 1.147 10 D CA 0.335 54.336 54.000 0.001 0.000 0.879 10 D CB 0.487 41.301 40.800 0.024 0.000 1.179 10 D HN 0.623 nan 8.370 nan 0.000 0.456 11 N N 1.920 120.672 118.700 0.087 0.000 2.708 11 N HA -0.319 4.421 4.740 -0.001 0.000 0.251 11 N C 0.327 175.955 175.510 0.197 0.000 1.017 11 N CA -0.047 53.080 53.050 0.127 0.000 0.742 11 N CB -0.488 38.072 38.487 0.121 0.000 0.943 11 N HN 0.474 nan 8.380 nan 0.000 0.539 12 Y N -0.119 120.196 120.300 0.026 0.000 2.163 12 Y HA 0.021 4.570 4.550 -0.000 0.000 0.288 12 Y C 2.266 178.265 175.900 0.164 0.000 1.136 12 Y CA 2.272 60.399 58.100 0.045 0.000 1.147 12 Y CB -0.711 37.693 38.460 -0.092 0.000 0.987 12 Y HN 0.208 nan 8.280 nan 0.000 0.509 13 G N 0.444 109.285 108.800 0.068 0.000 2.491 13 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 13 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 13 G C -0.422 174.469 174.900 -0.015 0.000 1.180 13 G CA 1.081 46.169 45.100 -0.021 0.000 0.774 13 G HN 0.360 nan 8.290 nan 0.000 0.562 14 P HA -0.154 nan 4.420 nan 0.000 0.215 14 P C 1.336 178.668 177.300 0.054 0.000 1.153 14 P CA 1.155 64.284 63.100 0.049 0.000 0.853 14 P CB -0.158 31.592 31.700 0.083 0.000 0.788 15 W N 0.989 122.266 121.300 -0.038 0.000 2.342 15 W HA -0.196 4.464 4.660 -0.000 0.000 0.297 15 W C 1.978 178.458 176.519 -0.065 0.000 1.213 15 W CA 2.599 59.937 57.345 -0.011 0.000 1.251 15 W CB -1.118 28.392 29.460 0.083 0.000 1.136 15 W HN -0.008 nan 8.180 nan 0.000 0.526 16 T N -2.943 111.472 114.554 -0.231 0.000 3.118 16 T HA -0.044 4.305 4.350 -0.001 0.000 0.260 16 T C 1.227 175.715 174.700 -0.354 0.000 1.139 16 T CA 1.268 63.123 62.100 -0.409 0.000 1.085 16 T CB -0.104 68.596 68.868 -0.279 0.000 0.934 16 T HN 0.013 nan 8.240 nan 0.000 0.518 17 V N 0.302 120.053 119.914 -0.272 0.000 3.485 17 V HA 0.248 4.368 4.120 -0.001 0.000 0.280 17 V C 0.396 176.390 176.094 -0.168 0.000 1.495 17 V CA 0.140 62.331 62.300 -0.183 0.000 1.018 17 V CB 0.867 32.624 31.823 -0.111 0.000 0.818 17 V HN 0.466 nan 8.190 nan 0.000 0.436 18 T N 2.958 117.391 114.554 -0.201 0.000 2.758 18 T HA 0.334 4.684 4.350 -0.001 0.000 0.285 18 T C -1.363 173.224 174.700 -0.189 0.000 0.981 18 T CA -0.899 61.114 62.100 -0.143 0.000 0.965 18 T CB 1.929 70.756 68.868 -0.069 0.000 0.927 18 T HN 0.149 nan 8.240 nan 0.000 0.448 19 P HA 0.072 nan 4.420 nan 0.000 0.226 19 P C -0.129 177.116 177.300 -0.092 0.000 1.161 19 P CA 0.457 63.505 63.100 -0.085 0.000 0.804 19 P CB 0.579 32.244 31.700 -0.059 0.000 0.829 20 N N -0.223 118.405 118.700 -0.120 0.000 2.469 20 N HA 0.367 5.106 4.740 -0.001 0.000 0.286 20 N C -3.007 172.413 175.510 -0.149 0.000 1.275 20 N CA -1.989 50.995 53.050 -0.110 0.000 0.790 20 N CB 0.601 39.037 38.487 -0.086 0.000 1.446 20 N HN -0.171 nan 8.380 nan 0.000 0.501 21 P HA 0.132 nan 4.420 nan 0.000 0.267 21 P C -0.425 176.795 177.300 -0.134 0.000 1.200 21 P CA 0.290 63.313 63.100 -0.128 0.000 0.772 21 P CB 0.643 32.293 31.700 -0.083 0.000 0.855 22 R N 1.672 122.080 120.500 -0.152 0.000 2.540 22 R HA 0.405 4.745 4.340 -0.001 0.000 0.287 22 R C 0.419 176.680 176.300 -0.065 0.000 0.980 22 R CA -1.030 54.992 56.100 -0.130 0.000 0.966 22 R CB 1.139 31.326 30.300 -0.189 0.000 1.106 22 R HN 0.415 nan 8.270 nan 0.000 0.480 23 R N 1.712 122.188 120.500 -0.040 0.000 2.504 23 R HA -0.135 4.204 4.340 -0.001 0.000 0.291 23 R C 0.740 177.040 176.300 -0.000 0.000 0.974 23 R CA 0.305 56.395 56.100 -0.018 0.000 1.077 23 R CB 0.532 30.826 30.300 -0.009 0.000 0.926 23 R HN 0.633 nan 8.270 nan 0.000 0.407 24 E N 2.084 122.283 120.200 -0.001 0.000 2.110 24 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 24 E C 1.459 178.066 176.600 0.012 0.000 0.988 24 E CA 2.113 58.517 56.400 0.007 0.000 0.804 24 E CB 0.110 29.810 29.700 -0.000 0.000 0.745 24 E HN 0.731 nan 8.360 nan 0.000 0.458 25 S N 0.514 116.219 115.700 0.008 0.000 2.387 25 S HA -0.198 4.272 4.470 -0.001 0.000 0.230 25 S C 1.480 176.095 174.600 0.026 0.000 1.035 25 S CA 1.422 59.628 58.200 0.010 0.000 1.014 25 S CB -0.389 62.815 63.200 0.006 0.000 0.836 25 S HN 0.248 nan 8.310 nan 0.000 0.466 26 D N 1.704 122.127 120.400 0.040 0.000 2.149 26 D HA 0.084 4.724 4.640 -0.001 0.000 0.201 26 D C 1.970 178.339 176.300 0.116 0.000 0.972 26 D CA 0.721 54.763 54.000 0.071 0.000 0.835 26 D CB -0.311 40.532 40.800 0.072 0.000 0.966 26 D HN 0.362 nan 8.370 nan 0.000 0.476 27 L N 0.677 121.971 121.223 0.118 0.000 2.141 27 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 27 L C 2.437 179.365 176.870 0.096 0.000 1.094 27 L CA 0.748 55.692 54.840 0.174 0.000 0.763 27 L CB -0.250 41.904 42.059 0.158 0.000 0.908 27 L HN -0.043 nan 8.230 nan 0.000 0.437 28 Q N 0.050 119.862 119.800 0.020 0.000 2.079 28 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 28 Q C 2.438 178.420 176.000 -0.029 0.000 0.974 28 Q CA 1.790 57.556 55.803 -0.062 0.000 0.840 28 Q CB -0.425 28.274 28.738 -0.064 0.000 0.898 28 Q HN 0.495 nan 8.270 nan 0.000 0.430 29 A N 0.684 123.521 122.820 0.028 0.000 1.898 29 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 29 A C 2.154 179.800 177.584 0.102 0.000 1.181 29 A CA 1.322 53.391 52.037 0.053 0.000 0.620 29 A CB -0.672 18.358 19.000 0.050 0.000 0.819 29 A HN 0.326 nan 8.150 nan 0.000 0.442 30 L N -0.226 121.087 121.223 0.150 0.000 2.017 30 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 30 L C 2.514 179.548 176.870 0.274 0.000 1.073 30 L CA 2.373 57.360 54.840 0.245 0.000 0.745 30 L CB -0.693 41.563 42.059 0.328 0.000 0.894 30 L HN 0.501 nan 8.230 nan 0.000 0.432 31 Q N -1.244 118.665 119.800 0.180 0.000 2.084 31 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 31 Q C 2.249 178.339 176.000 0.151 0.000 0.978 31 Q CA 1.842 57.711 55.803 0.110 0.000 0.844 31 Q CB -0.132 28.549 28.738 -0.094 0.000 0.898 31 Q HN 0.516 nan 8.270 nan 0.000 0.426 32 S N 0.319 116.069 115.700 0.083 0.000 2.383 32 S HA -0.148 4.322 4.470 -0.001 0.000 0.227 32 S C 1.788 176.527 174.600 0.232 0.000 1.026 32 S CA 1.080 59.393 58.200 0.188 0.000 0.981 32 S CB -0.132 63.123 63.200 0.093 0.000 0.818 32 S HN 0.285 nan 8.310 nan 0.000 0.472 33 R N 0.632 121.252 120.500 0.201 0.000 2.090 33 R HA 0.015 4.354 4.340 -0.001 0.000 0.228 33 R C 2.262 178.725 176.300 0.273 0.000 1.110 33 R CA 0.862 57.086 56.100 0.207 0.000 0.973 33 R CB -0.380 30.031 30.300 0.185 0.000 0.869 33 R HN 0.321 nan 8.270 nan 0.000 0.440 34 L N 0.240 121.641 121.223 0.297 0.000 2.042 34 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 34 L C 2.037 179.003 176.870 0.161 0.000 1.076 34 L CA 1.792 56.703 54.840 0.117 0.000 0.749 34 L CB -0.785 41.275 42.059 0.001 0.000 0.893 34 L HN 0.272 nan 8.230 nan 0.000 0.432 35 Y N 0.131 120.501 120.300 0.118 0.000 2.242 35 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 35 Y C 2.298 178.246 175.900 0.081 0.000 1.137 35 Y CA 1.282 59.450 58.100 0.113 0.000 1.181 35 Y CB -0.734 37.850 38.460 0.206 0.000 0.989 35 Y HN 0.240 nan 8.280 nan 0.000 0.527 36 A N 0.164 122.959 122.820 -0.040 0.000 1.873 36 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 36 A C 1.939 179.475 177.584 -0.081 0.000 1.186 36 A CA 1.936 53.889 52.037 -0.141 0.000 0.616 36 A CB -0.838 18.148 19.000 -0.024 0.000 0.823 36 A HN 0.480 nan 8.150 nan 0.000 0.442 37 D N 0.005 120.414 120.400 0.016 0.000 2.144 37 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 37 D C 1.903 178.200 176.300 -0.005 0.000 0.984 37 D CA 0.875 54.890 54.000 0.025 0.000 0.834 37 D CB -0.305 40.556 40.800 0.103 0.000 0.955 37 D HN 0.441 nan 8.370 nan 0.000 0.465 38 L N 0.566 121.800 121.223 0.019 0.000 2.093 38 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 38 L C 2.174 179.107 176.870 0.105 0.000 1.085 38 L CA 0.772 55.674 54.840 0.105 0.000 0.755 38 L CB -0.282 41.884 42.059 0.180 0.000 0.904 38 L HN 0.024 nan 8.230 nan 0.000 0.435 39 N N 0.001 118.658 118.700 -0.071 0.000 2.188 39 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 39 N C 1.956 177.420 175.510 -0.076 0.000 1.018 39 N CA 1.096 54.069 53.050 -0.129 0.000 0.858 39 N CB -0.048 38.248 38.487 -0.318 0.000 0.989 39 N HN 0.289 nan 8.380 nan 0.000 0.426 40 L N 0.466 121.642 121.223 -0.078 0.000 2.017 40 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 40 L C 2.360 179.196 176.870 -0.055 0.000 1.073 40 L CA 1.110 55.911 54.840 -0.065 0.000 0.745 40 L CB -0.287 41.737 42.059 -0.059 0.000 0.894 40 L HN 0.180 nan 8.230 nan 0.000 0.432 41 M N -1.780 117.783 119.600 -0.062 0.000 2.160 41 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 41 M C 2.236 178.467 176.300 -0.115 0.000 1.073 41 M CA 1.612 56.847 55.300 -0.110 0.000 1.142 41 M CB -0.311 32.179 32.600 -0.182 0.000 1.358 41 M HN 0.036 nan 8.290 nan 0.000 0.422 42 F N 0.714 120.634 119.950 -0.051 0.000 2.146 42 F HA -0.014 4.512 4.527 -0.001 0.000 0.298 42 F C 2.598 178.372 175.800 -0.043 0.000 1.096 42 F CA 1.532 59.495 58.000 -0.062 0.000 1.275 42 F CB -1.309 37.617 39.000 -0.124 0.000 1.008 42 F HN 0.162 nan 8.300 nan 0.000 0.480 43 G N -0.315 108.544 108.800 0.098 0.000 2.469 43 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.220 43 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.220 43 G C 1.842 176.727 174.900 -0.025 0.000 1.136 43 G CA 0.876 45.979 45.100 0.005 0.000 0.759 43 G HN 0.463 nan 8.290 nan 0.000 0.562 44 A N -0.677 122.108 122.820 -0.058 0.000 2.172 44 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 44 A C 1.713 179.102 177.584 -0.326 0.000 1.154 44 A CA 1.082 53.009 52.037 -0.182 0.000 0.701 44 A CB -0.336 18.531 19.000 -0.221 0.000 0.789 44 A HN 0.527 nan 8.150 nan 0.000 0.465 45 H N -1.236 117.812 119.070 -0.036 0.000 2.581 45 H HA 0.204 4.760 4.556 -0.000 0.000 0.275 45 H C -0.249 175.081 175.328 0.004 0.000 1.126 45 H CA 0.264 56.300 56.048 -0.020 0.000 1.097 45 H CB 0.239 29.982 29.762 -0.032 0.000 1.626 45 H HN 0.550 nan 8.280 nan 0.000 0.565 46 K N -0.224 120.213 120.400 0.061 0.000 3.379 46 K HA -0.115 4.205 4.320 -0.001 0.000 0.300 46 K C 0.743 177.362 176.600 0.032 0.000 1.302 46 K CA 0.529 56.834 56.287 0.030 0.000 0.877 46 K CB -1.314 31.201 32.500 0.025 0.000 1.343 46 K HN 0.413 nan 8.250 nan 0.000 0.488 47 G N 0.355 109.189 108.800 0.056 0.000 2.531 47 G HA2 0.719 4.678 3.960 -0.001 0.000 0.313 47 G HA3 0.719 4.678 3.960 -0.001 0.000 0.313 47 G C -1.090 173.759 174.900 -0.085 0.000 1.238 47 G CA -0.606 44.493 45.100 -0.003 0.000 0.994 47 G HN 0.059 nan 8.290 nan 0.000 0.493 48 L N -0.573 120.522 121.223 -0.213 0.000 2.482 48 L HA 0.662 5.001 4.340 -0.001 0.000 0.263 48 L C -0.942 175.582 176.870 -0.575 0.000 0.957 48 L CA -0.632 53.986 54.840 -0.369 0.000 0.836 48 L CB 2.270 44.090 42.059 -0.399 0.000 1.324 48 L HN 0.402 nan 8.230 nan 0.000 0.406 49 V N 3.737 123.293 119.914 -0.596 0.000 2.680 49 V HA 0.603 4.723 4.120 -0.001 0.000 0.309 49 V C -0.785 174.956 176.094 -0.589 0.000 1.052 49 V CA -0.522 61.480 62.300 -0.497 0.000 0.908 49 V CB 1.697 33.416 31.823 -0.174 0.000 1.001 49 V HN 0.552 nan 8.190 nan 0.000 0.431 50 F N 2.213 122.016 119.950 -0.245 0.000 2.508 50 F HA 0.451 4.978 4.527 -0.000 0.000 0.325 50 F C 0.855 176.361 175.800 -0.490 0.000 1.090 50 F CA -0.911 56.818 58.000 -0.453 0.000 0.945 50 F CB 1.322 39.576 39.000 -1.243 0.000 1.156 50 F HN 0.670 nan 8.300 nan 0.000 0.463 51 Y N -0.681 119.290 120.300 -0.549 0.000 2.457 51 Y HA 0.089 4.638 4.550 -0.001 0.000 0.292 51 Y C 1.389 176.869 175.900 -0.699 0.000 1.125 51 Y CA 0.564 58.019 58.100 -1.075 0.000 1.254 51 Y CB -1.111 36.231 38.460 -1.864 0.000 1.012 51 Y HN 0.728 nan 8.280 nan 0.000 0.555 52 T N 0.335 114.583 114.554 -0.509 0.000 13.809 52 T HA -0.402 3.948 4.350 -0.001 0.000 0.419 52 T C 0.990 175.655 174.700 -0.058 0.000 1.441 52 T CA 2.398 64.401 62.100 -0.161 0.000 2.343 52 T CB -0.936 67.896 68.868 -0.060 0.000 2.778 52 T HN 0.575 nan 8.240 nan 0.000 0.436 53 R N 0.912 121.394 120.500 -0.030 0.000 2.472 53 R HA 0.550 4.890 4.340 -0.001 0.000 0.279 53 R C 0.841 177.249 176.300 0.180 0.000 0.953 53 R CA 0.405 56.555 56.100 0.083 0.000 1.088 53 R CB 0.238 30.603 30.300 0.108 0.000 1.197 53 R HN 0.612 nan 8.270 nan 0.000 0.536 54 F N 0.196 120.177 119.950 0.053 0.000 2.545 54 F HA -0.439 4.087 4.527 -0.001 0.000 0.690 54 F C 1.707 177.438 175.800 -0.115 0.000 0.488 54 F CA 1.771 59.756 58.000 -0.026 0.000 0.791 54 F CB -1.088 37.906 39.000 -0.010 0.000 1.653 54 F HN 0.223 nan 8.300 nan 0.000 0.266 55 D N 0.347 120.786 120.400 0.065 0.000 2.323 55 D HA 0.015 4.654 4.640 -0.001 0.000 0.209 55 D C 0.082 176.327 176.300 -0.092 0.000 0.973 55 D CA 1.044 54.965 54.000 -0.131 0.000 0.874 55 D CB -0.245 40.551 40.800 -0.008 0.000 0.930 55 D HN 0.430 nan 8.370 nan 0.000 0.521 56 N N 0.091 118.776 118.700 -0.025 0.000 2.346 56 N HA 0.418 5.157 4.740 -0.001 0.000 0.289 56 N C -1.271 174.214 175.510 -0.041 0.000 1.027 56 N CA -0.486 52.547 53.050 -0.028 0.000 0.864 56 N CB 2.366 40.855 38.487 0.002 0.000 1.370 56 N HN -0.031 nan 8.380 nan 0.000 0.481 57 L N 2.251 123.442 121.223 -0.054 0.000 2.388 57 L HA 0.635 4.975 4.340 -0.001 0.000 0.264 57 L C -0.418 176.406 176.870 -0.077 0.000 0.998 57 L CA -0.499 54.294 54.840 -0.078 0.000 0.817 57 L CB 2.358 44.386 42.059 -0.053 0.000 1.338 57 L HN 0.396 nan 8.230 nan 0.000 0.414 58 I N 1.718 122.223 120.570 -0.109 0.000 2.474 58 I HA 0.809 4.979 4.170 -0.001 0.000 0.294 58 I C -0.362 175.681 176.117 -0.125 0.000 1.005 58 I CA -0.510 60.740 61.300 -0.084 0.000 1.113 58 I CB 1.978 39.979 38.000 0.001 0.000 1.289 58 I HN 0.696 nan 8.210 nan 0.000 0.436 59 A N 6.906 129.631 122.820 -0.158 0.000 2.414 59 A HA 0.771 5.090 4.320 -0.001 0.000 0.306 59 A C -0.918 176.563 177.584 -0.171 0.000 1.054 59 A CA -0.552 51.320 52.037 -0.274 0.000 0.724 59 A CB 1.325 19.982 19.000 -0.571 0.000 1.267 59 A HN 0.488 nan 8.150 nan 0.000 0.418 60 I N 2.726 123.213 120.570 -0.138 0.000 2.325 60 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 60 I C 0.984 177.041 176.117 -0.101 0.000 1.019 60 I CA 0.214 61.480 61.300 -0.057 0.000 1.302 60 I CB 0.380 38.393 38.000 0.022 0.000 1.401 60 I HN 0.767 nan 8.210 nan 0.000 0.485 61 T N 0.920 115.445 114.554 -0.048 0.000 3.337 61 T HA 0.204 4.553 4.350 -0.001 0.000 0.299 61 T C 0.445 175.180 174.700 0.059 0.000 0.998 61 T CA -0.584 61.516 62.100 0.000 0.000 0.948 61 T CB -0.506 68.401 68.868 0.064 0.000 1.170 61 T HN 0.458 nan 8.240 nan 0.000 0.508 62 N N 2.055 120.776 118.700 0.035 0.000 2.294 62 N HA 0.229 4.969 4.740 -0.001 0.000 0.263 62 N C 1.306 176.852 175.510 0.060 0.000 1.281 62 N CA 1.807 54.883 53.050 0.044 0.000 0.846 62 N CB 0.318 38.825 38.487 0.034 0.000 1.061 62 N HN 0.783 nan 8.380 nan 0.000 0.478 63 G N 2.222 111.062 108.800 0.067 0.000 2.157 63 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 63 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 63 G C 0.015 174.963 174.900 0.080 0.000 0.979 63 G CA -0.285 44.857 45.100 0.069 0.000 0.650 63 G HN 0.590 nan 8.290 nan 0.000 0.529 64 I N 2.254 122.883 120.570 0.099 0.000 2.382 64 I HA 0.370 4.539 4.170 -0.001 0.000 0.286 64 I C 0.150 176.369 176.117 0.169 0.000 1.002 64 I CA -1.025 60.329 61.300 0.091 0.000 1.135 64 I CB 1.384 39.430 38.000 0.076 0.000 1.288 64 I HN 0.257 nan 8.210 nan 0.000 0.448 65 D N 5.343 125.805 120.400 0.104 0.000 2.478 65 D HA 0.078 4.717 4.640 -0.001 0.000 0.269 65 D C 0.808 177.233 176.300 0.209 0.000 1.232 65 D CA -0.584 53.486 54.000 0.117 0.000 1.059 65 D CB 0.923 41.752 40.800 0.048 0.000 1.104 65 D HN 0.299 nan 8.370 nan 0.000 0.566 66 L N -0.423 120.852 121.223 0.087 0.000 2.109 66 L HA 0.061 4.400 4.340 -0.001 0.000 0.207 66 L C 2.066 178.975 176.870 0.065 0.000 1.086 66 L CA 1.321 56.188 54.840 0.046 0.000 0.760 66 L CB -0.581 41.468 42.059 -0.016 0.000 0.910 66 L HN 0.558 nan 8.230 nan 0.000 0.437 67 I N -1.407 119.181 120.570 0.031 0.000 2.179 67 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 67 I C 2.172 178.275 176.117 -0.024 0.000 1.088 67 I CA 1.632 62.934 61.300 0.002 0.000 1.357 67 I CB -1.054 36.941 38.000 -0.009 0.000 1.051 67 I HN 0.190 nan 8.210 nan 0.000 0.409 68 T N -0.631 113.884 114.554 -0.064 0.000 2.720 68 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 68 T C 1.808 176.378 174.700 -0.215 0.000 1.037 68 T CA 1.713 63.686 62.100 -0.212 0.000 1.144 68 T CB -0.464 68.155 68.868 -0.415 0.000 0.864 68 T HN 0.392 nan 8.240 nan 0.000 0.444 69 H N 0.749 119.741 119.070 -0.131 0.000 2.352 69 H HA 0.008 4.564 4.556 -0.001 0.000 0.299 69 H C 2.371 177.646 175.328 -0.088 0.000 1.097 69 H CA 1.652 57.656 56.048 -0.073 0.000 1.311 69 H CB -0.047 29.732 29.762 0.027 0.000 1.377 69 H HN 0.267 nan 8.280 nan 0.000 0.504 70 K N 0.816 121.249 120.400 0.055 0.000 2.057 70 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 70 K C 2.074 178.653 176.600 -0.034 0.000 1.049 70 K CA 1.127 57.418 56.287 0.007 0.000 0.931 70 K CB 0.146 32.648 32.500 0.002 0.000 0.714 70 K HN 0.180 nan 8.250 nan 0.000 0.440 71 R N 0.254 120.717 120.500 -0.063 0.000 2.096 71 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 71 R C 2.319 178.555 176.300 -0.106 0.000 1.127 71 R CA 1.565 57.619 56.100 -0.078 0.000 0.968 71 R CB -0.391 29.859 30.300 -0.084 0.000 0.861 71 R HN 0.296 nan 8.270 nan 0.000 0.440 72 I N 0.785 121.250 120.570 -0.175 0.000 2.252 72 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 72 I C 2.850 178.894 176.117 -0.122 0.000 1.102 72 I CA 1.150 62.316 61.300 -0.225 0.000 1.385 72 I CB -0.342 37.362 38.000 -0.493 0.000 1.064 72 I HN 0.232 nan 8.210 nan 0.000 0.414 73 Q N 1.175 120.932 119.800 -0.071 0.000 2.112 73 Q HA -0.312 4.028 4.340 -0.001 0.000 0.206 73 Q C 2.141 178.129 176.000 -0.020 0.000 0.987 73 Q CA 2.143 57.932 55.803 -0.025 0.000 0.858 73 Q CB -0.095 28.642 28.738 -0.001 0.000 0.905 73 Q HN 0.490 nan 8.270 nan 0.000 0.420 74 E N -0.582 119.602 120.200 -0.026 0.000 2.077 74 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 74 E C 1.997 178.590 176.600 -0.012 0.000 0.989 74 E CA 1.215 57.605 56.400 -0.018 0.000 0.800 74 E CB -0.180 29.506 29.700 -0.023 0.000 0.746 74 E HN 0.297 nan 8.360 nan 0.000 0.452 75 S N -0.065 115.623 115.700 -0.021 0.000 2.370 75 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 75 S C 1.924 176.551 174.600 0.046 0.000 1.033 75 S CA 1.104 59.302 58.200 -0.003 0.000 1.011 75 S CB -0.188 62.999 63.200 -0.023 0.000 0.852 75 S HN 0.278 nan 8.310 nan 0.000 0.457 76 I N 1.832 122.426 120.570 0.040 0.000 2.179 76 I HA -0.099 4.070 4.170 -0.001 0.000 0.242 76 I C 2.578 178.750 176.117 0.090 0.000 1.088 76 I CA 1.411 62.759 61.300 0.080 0.000 1.357 76 I CB -1.540 36.425 38.000 -0.060 0.000 1.051 76 I HN 0.399 nan 8.210 nan 0.000 0.409 77 R N 1.293 121.812 120.500 0.032 0.000 2.103 77 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 77 R C 1.864 178.166 176.300 0.003 0.000 1.142 77 R CA 1.814 57.923 56.100 0.015 0.000 0.960 77 R CB -0.103 30.202 30.300 0.007 0.000 0.858 77 R HN 0.362 nan 8.270 nan 0.000 0.439 78 N N 0.095 118.798 118.700 0.005 0.000 2.459 78 N HA -0.067 4.672 4.740 -0.001 0.000 0.181 78 N C 0.801 176.286 175.510 -0.043 0.000 1.046 78 N CA 0.986 54.026 53.050 -0.016 0.000 0.904 78 N CB 0.173 38.651 38.487 -0.015 0.000 0.964 78 N HN 0.352 nan 8.380 nan 0.000 0.444 79 R N -1.602 118.876 120.500 -0.037 0.000 2.509 79 R HA 0.222 4.561 4.340 -0.001 0.000 0.297 79 R C -0.412 175.649 176.300 -0.397 0.000 0.951 79 R CA -0.062 55.932 56.100 -0.177 0.000 1.103 79 R CB 0.742 30.933 30.300 -0.182 0.000 1.283 79 R HN 0.093 nan 8.270 nan 0.000 0.534 80 Y N 0.347 120.483 120.300 -0.273 0.000 2.570 80 Y HA 0.319 4.868 4.550 -0.001 0.000 0.345 80 Y C -1.696 173.873 175.900 -0.552 0.000 1.014 80 Y CA -2.551 55.240 58.100 -0.516 0.000 1.063 80 Y CB 1.557 39.529 38.460 -0.814 0.000 1.272 80 Y HN -0.160 nan 8.280 nan 0.000 0.477 81 P HA 0.072 nan 4.420 nan 0.000 0.256 81 P C -1.143 175.861 177.300 -0.493 0.000 1.335 81 P CA 0.636 63.505 63.100 -0.385 0.000 0.808 81 P CB -0.403 31.205 31.700 -0.153 0.000 1.305 82 F N -2.730 117.088 119.950 -0.219 0.000 2.789 82 F HA 0.709 5.235 4.527 -0.001 0.000 0.319 82 F C -0.188 175.544 175.800 -0.113 0.000 1.168 82 F CA -1.431 56.437 58.000 -0.220 0.000 0.934 82 F CB 0.166 38.967 39.000 -0.332 0.000 1.375 82 F HN -0.275 nan 8.300 nan 0.000 0.480 83 T N -0.563 114.132 114.554 0.235 0.000 2.949 83 T HA 0.834 5.183 4.350 -0.001 0.000 0.287 83 T C -0.721 174.037 174.700 0.097 0.000 1.034 83 T CA -0.375 61.802 62.100 0.129 0.000 1.018 83 T CB 1.628 70.534 68.868 0.063 0.000 1.135 83 T HN 1.586 nan 8.240 nan 0.000 0.532 84 V N -1.762 118.174 119.914 0.037 0.000 2.876 84 V HA 0.832 4.951 4.120 -0.001 0.000 0.312 84 V C -0.388 175.695 176.094 -0.019 0.000 1.085 84 V CA -0.831 61.462 62.300 -0.012 0.000 0.945 84 V CB 1.711 33.520 31.823 -0.022 0.000 1.017 84 V HN 1.003 nan 8.190 nan 0.000 0.428 85 S N 4.244 119.921 115.700 -0.037 0.000 2.565 85 S HA 0.862 5.332 4.470 -0.001 0.000 0.290 85 S C -0.431 174.147 174.600 -0.038 0.000 1.150 85 S CA -0.667 57.501 58.200 -0.053 0.000 1.058 85 S CB 1.188 64.347 63.200 -0.069 0.000 1.032 85 S HN 0.803 nan 8.310 nan 0.000 0.510 86 M N 2.503 122.075 119.600 -0.046 0.000 2.386 86 M HA 0.528 5.008 4.480 -0.001 0.000 0.293 86 M C -1.602 174.655 176.300 -0.072 0.000 1.120 86 M CA -0.701 54.588 55.300 -0.018 0.000 0.909 86 M CB 2.193 34.839 32.600 0.076 0.000 1.661 86 M HN 0.246 nan 8.290 nan 0.000 0.452 87 V N 3.646 123.520 119.914 -0.066 0.000 2.709 87 V HA 0.597 4.717 4.120 -0.001 0.000 0.308 87 V C -0.704 175.338 176.094 -0.087 0.000 1.062 87 V CA -0.639 61.611 62.300 -0.083 0.000 0.901 87 V CB 2.452 34.245 31.823 -0.050 0.000 1.003 87 V HN 0.738 nan 8.190 nan 0.000 0.425 88 I N 3.482 123.980 120.570 -0.120 0.000 2.377 88 I HA 0.840 5.009 4.170 -0.001 0.000 0.293 88 I C 0.226 176.300 176.117 -0.072 0.000 0.987 88 I CA -0.319 60.908 61.300 -0.122 0.000 1.185 88 I CB 1.788 39.660 38.000 -0.214 0.000 1.341 88 I HN 0.747 nan 8.210 nan 0.000 0.455 89 A N 4.098 126.887 122.820 -0.053 0.000 2.498 89 A HA 0.860 5.180 4.320 -0.001 0.000 0.298 89 A C -0.888 176.677 177.584 -0.032 0.000 1.075 89 A CA -0.524 51.490 52.037 -0.039 0.000 0.714 89 A CB 1.717 20.695 19.000 -0.037 0.000 1.299 89 A HN 0.575 nan 8.150 nan 0.000 0.407 90 S N -0.282 115.404 115.700 -0.024 0.000 2.532 90 S HA 0.931 5.400 4.470 -0.001 0.000 0.301 90 S C -0.167 174.423 174.600 -0.017 0.000 1.083 90 S CA 0.050 58.238 58.200 -0.020 0.000 1.025 90 S CB 1.702 64.895 63.200 -0.011 0.000 1.056 90 S HN 1.979 nan 8.310 nan 0.000 0.494 91 A N 1.268 124.077 122.820 -0.020 0.000 2.566 91 A HA 0.584 4.904 4.320 -0.001 0.000 0.290 91 A C -0.027 177.547 177.584 -0.017 0.000 1.071 91 A CA -0.713 51.317 52.037 -0.012 0.000 0.658 91 A CB 0.412 19.406 19.000 -0.011 0.000 1.285 91 A HN 0.694 nan 8.150 nan 0.000 0.427 92 E N -0.162 120.037 120.200 -0.001 0.000 2.208 92 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 92 E C 0.671 177.266 176.600 -0.008 0.000 0.988 92 E CA 1.515 57.914 56.400 -0.000 0.000 0.828 92 E CB 0.032 29.749 29.700 0.028 0.000 0.763 92 E HN 0.770 nan 8.360 nan 0.000 0.478 93 T N -3.171 111.389 114.554 0.011 0.000 2.893 93 T HA 0.262 4.612 4.350 -0.001 0.000 0.291 93 T C -2.494 172.226 174.700 0.034 0.000 1.028 93 T CA -2.430 59.687 62.100 0.028 0.000 0.995 93 T CB 2.164 71.071 68.868 0.065 0.000 1.051 93 T HN -0.350 nan 8.240 nan 0.000 0.470 94 P HA -0.119 nan 4.420 nan 0.000 0.216 94 P C 1.066 178.403 177.300 0.062 0.000 1.153 94 P CA 0.987 64.117 63.100 0.050 0.000 0.858 94 P CB -0.163 31.577 31.700 0.067 0.000 0.789 95 Y N 0.775 121.069 120.300 -0.010 0.000 2.181 95 Y HA -0.189 4.360 4.550 -0.001 0.000 0.288 95 Y C 2.487 178.381 175.900 -0.009 0.000 1.146 95 Y CA 1.718 59.809 58.100 -0.015 0.000 1.164 95 Y CB -0.532 37.913 38.460 -0.026 0.000 0.982 95 Y HN -0.045 nan 8.280 nan 0.000 0.515 96 E N -0.089 120.133 120.200 0.036 0.000 2.051 96 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 96 E C 2.322 178.863 176.600 -0.098 0.000 0.991 96 E CA 1.041 57.420 56.400 -0.035 0.000 0.799 96 E CB -0.303 29.421 29.700 0.040 0.000 0.748 96 E HN 0.565 nan 8.360 nan 0.000 0.449 97 A N 1.237 124.020 122.820 -0.063 0.000 1.883 97 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 97 A C 2.097 179.630 177.584 -0.085 0.000 1.186 97 A CA 2.276 54.278 52.037 -0.059 0.000 0.624 97 A CB -0.771 18.209 19.000 -0.035 0.000 0.822 97 A HN 0.425 nan 8.150 nan 0.000 0.444 98 Q N -0.180 119.551 119.800 -0.115 0.000 2.230 98 Q HA -0.014 4.326 4.340 -0.001 0.000 0.202 98 Q C 1.785 177.685 176.000 -0.167 0.000 0.963 98 Q CA 1.804 57.538 55.803 -0.116 0.000 0.866 98 Q CB -0.329 28.357 28.738 -0.087 0.000 0.931 98 Q HN 0.659 nan 8.270 nan 0.000 0.452 99 K N 0.726 120.963 120.400 -0.271 0.000 2.025 99 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 99 K C 1.956 178.476 176.600 -0.133 0.000 1.049 99 K CA 1.238 57.366 56.287 -0.264 0.000 0.933 99 K CB -0.153 32.112 32.500 -0.393 0.000 0.714 99 K HN 0.326 nan 8.250 nan 0.000 0.438 100 L N 0.583 121.744 121.223 -0.103 0.000 2.012 100 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 100 L C 2.664 179.509 176.870 -0.041 0.000 1.073 100 L CA 1.406 56.212 54.840 -0.056 0.000 0.748 100 L CB -0.590 41.444 42.059 -0.042 0.000 0.891 100 L HN 0.288 nan 8.230 nan 0.000 0.431 101 A N -0.540 122.251 122.820 -0.049 0.000 1.930 101 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 101 A C 2.346 179.915 177.584 -0.024 0.000 1.175 101 A CA 2.197 54.213 52.037 -0.035 0.000 0.627 101 A CB -0.836 18.137 19.000 -0.045 0.000 0.815 101 A HN 0.402 nan 8.150 nan 0.000 0.443 102 T N -0.072 114.459 114.554 -0.038 0.000 2.821 102 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 102 T C 1.735 176.433 174.700 -0.004 0.000 1.046 102 T CA 1.603 63.689 62.100 -0.024 0.000 1.139 102 T CB -0.192 68.653 68.868 -0.040 0.000 0.871 102 T HN 0.655 nan 8.240 nan 0.000 0.454 103 E N 0.629 120.822 120.200 -0.011 0.000 2.047 103 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 103 E C 2.492 179.109 176.600 0.027 0.000 0.987 103 E CA 1.314 57.715 56.400 0.002 0.000 0.799 103 E CB -0.207 29.486 29.700 -0.011 0.000 0.752 103 E HN 0.347 nan 8.360 nan 0.000 0.449 104 T N 1.868 116.446 114.554 0.039 0.000 2.720 104 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 104 T C 1.853 176.668 174.700 0.192 0.000 1.037 104 T CA 1.067 63.224 62.100 0.094 0.000 1.144 104 T CB -0.290 68.635 68.868 0.095 0.000 0.864 104 T HN 0.046 nan 8.240 nan 0.000 0.444 105 L N 1.087 122.385 121.223 0.125 0.000 2.012 105 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 105 L C 2.436 179.403 176.870 0.161 0.000 1.073 105 L CA 1.829 56.745 54.840 0.126 0.000 0.748 105 L CB -0.672 41.409 42.059 0.036 0.000 0.891 105 L HN 0.252 nan 8.230 nan 0.000 0.431 106 Q N -0.752 119.105 119.800 0.094 0.000 2.119 106 Q HA -0.220 4.119 4.340 -0.001 0.000 0.201 106 Q C 2.146 178.184 176.000 0.062 0.000 0.972 106 Q CA 1.674 57.517 55.803 0.068 0.000 0.847 106 Q CB -0.118 28.642 28.738 0.036 0.000 0.903 106 Q HN 0.612 nan 8.270 nan 0.000 0.433 107 E N -0.256 119.971 120.200 0.045 0.000 2.097 107 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 107 E C 1.415 177.969 176.600 -0.076 0.000 1.000 107 E CA 1.182 57.559 56.400 -0.037 0.000 0.804 107 E CB -0.060 29.576 29.700 -0.106 0.000 0.740 107 E HN 0.429 nan 8.360 nan 0.000 0.454 108 Y N -0.452 119.848 120.300 -0.001 0.000 2.421 108 Y HA -0.029 4.520 4.550 -0.001 0.000 0.292 108 Y C 1.261 177.165 175.900 0.006 0.000 1.136 108 Y CA 0.888 58.989 58.100 0.002 0.000 1.255 108 Y CB 0.423 38.884 38.460 0.001 0.000 0.991 108 Y HN 0.117 nan 8.280 nan 0.000 0.552 109 G N -1.123 107.763 108.800 0.143 0.000 2.346 109 G HA2 0.028 3.987 3.960 -0.001 0.000 0.294 109 G HA3 0.028 3.987 3.960 -0.001 0.000 0.294 109 G C -1.245 173.701 174.900 0.077 0.000 1.294 109 G CA -0.486 44.668 45.100 0.089 0.000 0.962 109 G HN 0.089 nan 8.290 nan 0.000 0.508 110 S N -0.573 115.163 115.700 0.060 0.000 2.632 110 S HA 0.614 5.083 4.470 -0.001 0.000 0.271 110 S C 1.774 176.405 174.600 0.052 0.000 1.260 110 S CA 0.832 59.063 58.200 0.051 0.000 1.010 110 S CB 1.194 64.421 63.200 0.045 0.000 0.965 110 S HN 2.118 nan 8.310 nan 0.000 0.534 111 A N 2.629 125.478 122.820 0.048 0.000 2.070 111 A HA 0.012 4.331 4.320 -0.001 0.000 0.220 111 A C 1.285 178.905 177.584 0.061 0.000 1.159 111 A CA 1.077 53.143 52.037 0.049 0.000 0.656 111 A CB -0.305 18.724 19.000 0.049 0.000 0.800 111 A HN 0.864 nan 8.150 nan 0.000 0.453 112 Q N -0.108 119.728 119.800 0.060 0.000 2.462 112 Q HA 0.159 4.498 4.340 -0.001 0.000 0.395 112 Q C -1.360 174.676 176.000 0.060 0.000 0.911 112 Q CA -0.320 55.522 55.803 0.066 0.000 1.112 112 Q CB 0.550 29.325 28.738 0.062 0.000 1.350 112 Q HN 0.389 nan 8.270 nan 0.000 0.407 113 D N 1.297 121.733 120.400 0.060 0.000 2.441 113 D HA 0.040 4.680 4.640 -0.001 0.000 0.231 113 D C 0.854 177.191 176.300 0.062 0.000 1.073 113 D CA -0.308 53.726 54.000 0.057 0.000 0.850 113 D CB 1.103 41.936 40.800 0.055 0.000 1.062 113 D HN 0.327 nan 8.370 nan 0.000 0.524 114 E N 2.041 122.279 120.200 0.064 0.000 2.333 114 E HA -0.152 4.198 4.350 -0.001 0.000 0.198 114 E C 0.411 177.048 176.600 0.061 0.000 1.007 114 E CA 0.868 57.309 56.400 0.069 0.000 0.845 114 E CB -0.270 29.474 29.700 0.073 0.000 0.766 114 E HN 0.421 nan 8.360 nan 0.000 0.507 115 N N 0.494 119.227 118.700 0.055 0.000 2.336 115 N HA 0.027 4.767 4.740 -0.001 0.000 0.189 115 N C 0.066 175.609 175.510 0.056 0.000 1.113 115 N CA -0.231 52.851 53.050 0.052 0.000 0.858 115 N CB 0.336 38.852 38.487 0.047 0.000 0.970 115 N HN -0.045 nan 8.380 nan 0.000 0.471 116 R N 2.036 122.571 120.500 0.058 0.000 2.522 116 R HA 0.210 4.549 4.340 -0.001 0.000 0.290 116 R C -1.020 175.302 176.300 0.038 0.000 1.216 116 R CA -0.098 56.038 56.100 0.059 0.000 1.250 116 R CB 0.031 30.374 30.300 0.071 0.000 1.143 116 R HN 0.012 nan 8.270 nan 0.000 0.553 117 K N 2.214 122.631 120.400 0.027 0.000 2.324 117 K HA 0.168 4.488 4.320 -0.001 0.000 0.253 117 K C -0.476 176.118 176.600 -0.010 0.000 0.932 117 K CA -0.714 55.583 56.287 0.017 0.000 0.799 117 K CB 1.890 34.407 32.500 0.029 0.000 1.154 117 K HN 0.479 nan 8.250 nan 0.000 0.425 118 E N 0.301 120.488 120.200 -0.021 0.000 2.252 118 E HA -0.187 4.162 4.350 -0.001 0.000 0.218 118 E C -0.404 176.141 176.600 -0.091 0.000 1.253 118 E CA 0.076 56.452 56.400 -0.040 0.000 0.705 118 E CB -1.420 28.269 29.700 -0.019 0.000 1.172 118 E HN 0.255 nan 8.360 nan 0.000 0.369 119 V N 0.943 120.767 119.914 -0.150 0.000 2.788 119 V HA 0.090 4.210 4.120 -0.001 0.000 0.307 119 V C 0.370 176.323 176.094 -0.235 0.000 1.069 119 V CA 0.658 62.770 62.300 -0.314 0.000 1.173 119 V CB 0.752 32.296 31.823 -0.465 0.000 0.925 119 V HN 0.337 nan 8.190 nan 0.000 0.492 120 L N 5.005 126.075 121.223 -0.255 0.000 2.596 120 L HA 0.736 5.075 4.340 -0.001 0.000 0.265 120 L C -1.234 175.543 176.870 -0.155 0.000 0.962 120 L CA 0.175 54.919 54.840 -0.160 0.000 0.891 120 L CB 1.741 43.750 42.059 -0.084 0.000 1.248 120 L HN 0.746 nan 8.230 nan 0.000 0.410 121 D N 2.171 122.485 120.400 -0.142 0.000 2.623 121 D HA 0.480 5.120 4.640 -0.001 0.000 0.241 121 D C -1.735 174.522 176.300 -0.071 0.000 1.241 121 D CA -0.119 53.838 54.000 -0.072 0.000 0.788 121 D CB 3.130 43.927 40.800 -0.004 0.000 1.413 121 D HN 0.341 nan 8.370 nan 0.000 0.429 122 V N 1.514 121.402 119.914 -0.042 0.000 2.483 122 V HA 0.731 4.851 4.120 -0.001 0.000 0.295 122 V C 0.710 176.799 176.094 -0.008 0.000 1.035 122 V CA 0.362 62.635 62.300 -0.046 0.000 0.896 122 V CB 1.295 33.087 31.823 -0.053 0.000 0.986 122 V HN 0.725 nan 8.190 nan 0.000 0.447 123 A N 5.004 127.817 122.820 -0.011 0.000 1.970 123 A HA 0.122 4.442 4.320 -0.001 0.000 0.216 123 A C 1.269 178.853 177.584 -0.001 0.000 1.170 123 A CA 1.572 53.611 52.037 0.003 0.000 0.645 123 A CB -0.388 18.608 19.000 -0.005 0.000 0.816 123 A HN 1.036 nan 8.150 nan 0.000 0.447 124 N N -1.216 117.479 118.700 -0.008 0.000 3.458 124 N HA 0.270 5.009 4.740 -0.001 0.000 0.228 124 N C -0.311 175.195 175.510 -0.005 0.000 1.248 124 N CA 0.680 53.727 53.050 -0.005 0.000 1.187 124 N CB 0.088 38.571 38.487 -0.005 0.000 1.130 124 N HN 0.395 nan 8.380 nan 0.000 0.812 125 E N -0.138 120.057 120.200 -0.008 0.000 2.430 125 E HA 0.542 4.891 4.350 -0.001 0.000 0.279 125 E C -1.341 175.253 176.600 -0.009 0.000 1.003 125 E CA -0.727 55.669 56.400 -0.007 0.000 0.801 125 E CB 1.420 31.121 29.700 0.001 0.000 1.313 125 E HN 0.189 nan 8.360 nan 0.000 0.459 126 L N 1.210 122.429 121.223 -0.006 0.000 2.331 126 L HA 0.337 4.676 4.340 -0.001 0.000 0.278 126 L C -0.140 176.738 176.870 0.012 0.000 1.106 126 L CA -1.352 53.488 54.840 0.000 0.000 0.824 126 L CB 0.958 43.020 42.059 0.005 0.000 1.142 126 L HN 0.428 nan 8.230 nan 0.000 0.443 127 V N 4.792 124.715 119.914 0.016 0.000 2.509 127 V HA -0.091 4.029 4.120 -0.001 0.000 0.297 127 V C 1.126 177.241 176.094 0.034 0.000 1.014 127 V CA 0.434 62.748 62.300 0.023 0.000 1.127 127 V CB 1.073 32.909 31.823 0.020 0.000 0.925 127 V HN 0.742 nan 8.190 nan 0.000 0.480 128 V N 1.509 121.444 119.914 0.036 0.000 2.490 128 V HA 0.330 4.449 4.120 -0.001 0.000 0.238 128 V C 0.481 176.604 176.094 0.049 0.000 1.056 128 V CA 0.556 62.879 62.300 0.039 0.000 1.075 128 V CB 0.044 31.887 31.823 0.033 0.000 0.746 128 V HN 0.699 nan 8.190 nan 0.000 0.479 129 D N 0.894 121.328 120.400 0.056 0.000 2.462 129 D HA 0.695 5.335 4.640 -0.001 0.000 0.245 129 D C 0.001 176.358 176.300 0.094 0.000 1.122 129 D CA 0.707 54.750 54.000 0.072 0.000 0.864 129 D CB 1.450 42.289 40.800 0.066 0.000 1.098 129 D HN 0.587 nan 8.370 nan 0.000 0.541 130 G N 0.909 109.778 108.800 0.114 0.000 2.870 130 G HA2 0.667 4.627 3.960 -0.001 0.000 0.299 130 G HA3 0.667 4.627 3.960 -0.001 0.000 0.299 130 G C -1.734 173.306 174.900 0.234 0.000 1.324 130 G CA -0.722 44.467 45.100 0.148 0.000 0.808 130 G HN 0.321 nan 8.290 nan 0.000 0.535 131 Y N -2.489 117.835 120.300 0.040 0.000 2.656 131 Y HA 0.738 5.287 4.550 -0.001 0.000 0.334 131 Y C -1.596 174.333 175.900 0.048 0.000 1.179 131 Y CA -1.517 56.608 58.100 0.042 0.000 1.050 131 Y CB 1.309 39.794 38.460 0.041 0.000 1.308 131 Y HN 0.543 nan 8.280 nan 0.000 0.456 132 V N 2.929 122.876 119.914 0.054 0.000 2.487 132 V HA 0.450 4.569 4.120 -0.001 0.000 0.298 132 V C -0.877 175.298 176.094 0.135 0.000 1.028 132 V CA -0.650 61.644 62.300 -0.011 0.000 0.860 132 V CB 1.506 33.354 31.823 0.042 0.000 0.991 132 V HN 0.836 nan 8.190 nan 0.000 0.427 133 Q N 4.653 124.513 119.800 0.100 0.000 2.333 133 Q HA 0.696 5.036 4.340 -0.001 0.000 0.265 133 Q C -1.591 174.489 176.000 0.133 0.000 0.989 133 Q CA -0.471 55.439 55.803 0.177 0.000 0.842 133 Q CB 1.698 30.581 28.738 0.242 0.000 1.262 133 Q HN 0.756 nan 8.270 nan 0.000 0.451 134 I N 2.775 123.421 120.570 0.127 0.000 2.465 134 I HA 0.577 4.746 4.170 -0.001 0.000 0.291 134 I C -0.743 175.429 176.117 0.093 0.000 1.014 134 I CA -1.003 60.371 61.300 0.123 0.000 1.093 134 I CB 2.063 40.139 38.000 0.126 0.000 1.267 134 I HN 0.717 nan 8.210 nan 0.000 0.431 135 A N 5.343 128.211 122.820 0.080 0.000 2.288 135 A HA 0.418 4.738 4.320 -0.001 0.000 0.320 135 A C -0.935 176.716 177.584 0.112 0.000 1.217 135 A CA -0.356 51.670 52.037 -0.018 0.000 0.840 135 A CB 0.275 19.107 19.000 -0.280 0.000 1.179 135 A HN 0.867 nan 8.150 nan 0.000 0.504 136 H N 2.984 122.059 119.070 0.008 0.000 2.541 136 H HA 0.624 5.180 4.556 -0.001 0.000 0.316 136 H C -0.965 174.395 175.328 0.054 0.000 1.043 136 H CA -0.611 55.470 56.048 0.055 0.000 1.232 136 H CB 0.463 30.248 29.762 0.040 0.000 1.406 136 H HN 0.591 nan 8.280 nan 0.000 0.469 137 I N 4.170 124.950 120.570 0.350 0.000 2.562 137 I HA 0.267 4.436 4.170 -0.001 0.000 0.301 137 I C -0.747 175.506 176.117 0.227 0.000 1.003 137 I CA -0.506 60.934 61.300 0.233 0.000 1.127 137 I CB 2.128 40.317 38.000 0.316 0.000 1.304 137 I HN 0.702 nan 8.210 nan 0.000 0.446 138 D N 4.671 125.115 120.400 0.073 0.000 2.717 138 D HA 0.419 5.058 4.640 -0.001 0.000 0.223 138 D C -1.328 174.963 176.300 -0.014 0.000 1.240 138 D CA -0.468 53.548 54.000 0.028 0.000 0.801 138 D CB 1.686 42.433 40.800 -0.087 0.000 1.556 138 D HN 0.334 nan 8.370 nan 0.000 0.462 139 I N 2.554 123.138 120.570 0.023 0.000 2.395 139 I HA 0.249 4.419 4.170 -0.001 0.000 0.289 139 I C 0.134 176.239 176.117 -0.020 0.000 1.023 139 I CA -0.793 60.506 61.300 -0.002 0.000 1.350 139 I CB 0.878 38.903 38.000 0.042 0.000 1.409 139 I HN 0.342 nan 8.210 nan 0.000 0.507 140 N N 5.918 124.597 118.700 -0.034 0.000 2.440 140 N HA -0.054 4.685 4.740 -0.001 0.000 0.265 140 N C 0.386 175.891 175.510 -0.008 0.000 1.239 140 N CA 0.558 53.593 53.050 -0.024 0.000 0.909 140 N CB -0.066 38.407 38.487 -0.023 0.000 1.066 140 N HN 0.539 nan 8.380 nan 0.000 0.474 141 N N 1.520 120.216 118.700 -0.005 0.000 2.727 141 N HA -0.216 4.524 4.740 -0.001 0.000 0.251 141 N C 0.514 176.030 175.510 0.009 0.000 1.040 141 N CA 0.063 53.114 53.050 0.002 0.000 0.712 141 N CB -1.126 37.363 38.487 0.004 0.000 0.912 141 N HN 0.627 nan 8.380 nan 0.000 0.545 142 I N -0.117 120.461 120.570 0.012 0.000 2.361 142 I HA -0.161 4.009 4.170 -0.001 0.000 0.251 142 I C 1.882 178.013 176.117 0.023 0.000 1.133 142 I CA 1.927 63.240 61.300 0.022 0.000 1.413 142 I CB -0.231 37.787 38.000 0.030 0.000 1.073 142 I HN 0.427 nan 8.210 nan 0.000 0.424 143 T N -0.216 114.349 114.554 0.018 0.000 2.777 143 T HA -0.035 4.314 4.350 -0.001 0.000 0.266 143 T C 1.724 176.436 174.700 0.019 0.000 1.040 143 T CA 1.297 63.409 62.100 0.019 0.000 1.141 143 T CB -0.790 68.087 68.868 0.015 0.000 0.868 143 T HN 0.540 nan 8.240 nan 0.000 0.444 144 G N 1.132 109.941 108.800 0.016 0.000 2.494 144 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.216 144 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.216 144 G C 1.766 176.677 174.900 0.018 0.000 1.140 144 G CA 1.309 46.419 45.100 0.015 0.000 0.801 144 G HN 0.606 nan 8.290 nan 0.000 0.536 145 T N -2.295 112.271 114.554 0.019 0.000 3.040 145 T HA 0.329 4.678 4.350 -0.001 0.000 0.252 145 T C 2.033 176.748 174.700 0.025 0.000 1.064 145 T CA 0.354 62.467 62.100 0.021 0.000 1.110 145 T CB 0.084 68.964 68.868 0.020 0.000 0.921 145 T HN 0.162 nan 8.240 nan 0.000 0.480 146 L N -0.384 120.855 121.223 0.027 0.000 2.664 146 L HA 0.225 4.565 4.340 -0.001 0.000 0.198 146 L C 2.753 179.644 176.870 0.036 0.000 1.057 146 L CA 0.468 55.327 54.840 0.032 0.000 0.871 146 L CB -0.341 41.737 42.059 0.032 0.000 1.364 146 L HN 0.091 nan 8.230 nan 0.000 0.483 147 T N -0.293 114.282 114.554 0.036 0.000 2.746 147 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 147 T C 1.046 175.767 174.700 0.035 0.000 1.039 147 T CA 1.596 63.720 62.100 0.039 0.000 1.142 147 T CB -0.136 68.754 68.868 0.037 0.000 0.866 147 T HN 0.156 nan 8.240 nan 0.000 0.444 148 D N -0.004 120.413 120.400 0.029 0.000 2.340 148 D HA 0.138 4.778 4.640 -0.001 0.000 0.220 148 D C 1.357 177.673 176.300 0.027 0.000 1.039 148 D CA 0.225 54.240 54.000 0.026 0.000 0.866 148 D CB 0.215 41.028 40.800 0.021 0.000 0.913 148 D HN 0.318 nan 8.370 nan 0.000 0.523 149 I N -0.644 119.943 120.570 0.029 0.000 3.812 149 I HA 0.107 4.276 4.170 -0.001 0.000 0.292 149 I C 0.951 177.088 176.117 0.033 0.000 1.206 149 I CA 0.339 61.656 61.300 0.029 0.000 1.370 149 I CB -0.095 37.921 38.000 0.027 0.000 1.328 149 I HN -0.247 nan 8.210 nan 0.000 0.453 150 V N 0.795 120.733 119.914 0.039 0.000 3.177 150 V HA 0.474 4.594 4.120 -0.001 0.000 0.319 150 V C 0.355 176.483 176.094 0.057 0.000 1.125 150 V CA -0.538 61.790 62.300 0.047 0.000 1.029 150 V CB 2.290 34.141 31.823 0.046 0.000 1.119 150 V HN 0.480 nan 8.190 nan 0.000 0.452 151 S N 1.857 117.600 115.700 0.072 0.000 2.600 151 S HA 0.373 4.843 4.470 -0.001 0.000 0.265 151 S C 1.240 175.903 174.600 0.105 0.000 1.325 151 S CA 0.287 58.540 58.200 0.088 0.000 1.002 151 S CB 1.214 64.479 63.200 0.108 0.000 0.921 151 S HN 1.355 nan 8.310 nan 0.000 0.554 152 A N 1.166 124.051 122.820 0.109 0.000 1.883 152 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 152 A C 1.975 179.656 177.584 0.162 0.000 1.186 152 A CA 1.822 53.926 52.037 0.112 0.000 0.624 152 A CB -1.487 17.566 19.000 0.089 0.000 0.822 152 A HN 1.042 nan 8.150 nan 0.000 0.444 153 Y N 0.791 121.140 120.300 0.082 0.000 2.314 153 Y HA -0.144 4.406 4.550 -0.001 0.000 0.293 153 Y C 1.961 177.974 175.900 0.190 0.000 1.129 153 Y CA 1.640 59.831 58.100 0.152 0.000 1.201 153 Y CB -0.016 38.510 38.460 0.111 0.000 0.999 153 Y HN 0.373 nan 8.280 nan 0.000 0.541 154 D N -1.040 119.453 120.400 0.154 0.000 2.117 154 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 154 D C 1.962 178.267 176.300 0.010 0.000 0.982 154 D CA 1.946 55.985 54.000 0.065 0.000 0.828 154 D CB -0.227 40.626 40.800 0.088 0.000 0.967 154 D HN 0.329 nan 8.370 nan 0.000 0.464 155 T N 0.387 114.966 114.554 0.043 0.000 2.746 155 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 155 T C 1.812 176.521 174.700 0.014 0.000 1.039 155 T CA 0.928 63.048 62.100 0.033 0.000 1.142 155 T CB -0.482 68.421 68.868 0.060 0.000 0.866 155 T HN 0.225 nan 8.240 nan 0.000 0.444 156 Y N 1.905 122.125 120.300 -0.133 0.000 2.165 156 Y HA -0.121 4.429 4.550 -0.001 0.000 0.286 156 Y C 2.108 177.847 175.900 -0.269 0.000 1.155 156 Y CA 0.860 58.839 58.100 -0.202 0.000 1.164 156 Y CB -0.685 37.626 38.460 -0.247 0.000 0.978 156 Y HN 0.104 nan 8.280 nan 0.000 0.513 157 L N 1.218 122.161 121.223 -0.466 0.000 2.012 157 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 157 L C 1.865 178.554 176.870 -0.303 0.000 1.073 157 L CA 2.392 56.952 54.840 -0.467 0.000 0.748 157 L CB -1.304 40.578 42.059 -0.294 0.000 0.891 157 L HN 0.384 nan 8.230 nan 0.000 0.431 158 N N -1.285 117.305 118.700 -0.184 0.000 2.120 158 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 158 N C 1.757 177.165 175.510 -0.170 0.000 1.024 158 N CA 1.292 54.258 53.050 -0.139 0.000 0.852 158 N CB -0.080 38.370 38.487 -0.062 0.000 1.003 158 N HN 0.238 nan 8.380 nan 0.000 0.424 159 V N 1.872 121.700 119.914 -0.143 0.000 2.343 159 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 159 V C 1.931 177.913 176.094 -0.187 0.000 1.051 159 V CA 1.443 63.685 62.300 -0.096 0.000 1.036 159 V CB -0.504 31.283 31.823 -0.060 0.000 0.654 159 V HN 0.389 nan 8.190 nan 0.000 0.451 160 N N 0.082 118.582 118.700 -0.333 0.000 2.188 160 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 160 N C 1.875 177.211 175.510 -0.290 0.000 1.018 160 N CA 1.159 53.997 53.050 -0.353 0.000 0.858 160 N CB -0.139 38.056 38.487 -0.486 0.000 0.989 160 N HN 0.533 nan 8.380 nan 0.000 0.426 161 K N 0.594 120.819 120.400 -0.293 0.000 2.032 161 K HA -0.068 4.251 4.320 -0.001 0.000 0.209 161 K C 2.049 178.364 176.600 -0.475 0.000 1.048 161 K CA 0.973 57.072 56.287 -0.313 0.000 0.927 161 K CB -0.143 32.188 32.500 -0.283 0.000 0.712 161 K HN -0.046 nan 8.250 nan 0.000 0.441 162 V N 1.809 121.409 119.914 -0.522 0.000 2.407 162 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 162 V C 2.334 178.139 176.094 -0.482 0.000 1.055 162 V CA 1.720 63.685 62.300 -0.559 0.000 1.049 162 V CB -0.438 31.153 31.823 -0.386 0.000 0.662 162 V HN 0.349 nan 8.190 nan 0.000 0.455 163 K N -0.163 119.991 120.400 -0.410 0.000 2.032 163 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 163 K C 2.133 178.555 176.600 -0.296 0.000 1.048 163 K CA 1.757 57.798 56.287 -0.410 0.000 0.927 163 K CB -0.249 32.164 32.500 -0.146 0.000 0.712 163 K HN 0.308 nan 8.250 nan 0.000 0.441 164 L N 0.961 122.046 121.223 -0.230 0.000 2.027 164 L HA -0.022 4.318 4.340 -0.001 0.000 0.206 164 L C 2.307 179.093 176.870 -0.140 0.000 1.074 164 L CA 1.972 56.717 54.840 -0.159 0.000 0.745 164 L CB -0.909 41.076 42.059 -0.124 0.000 0.898 164 L HN 0.300 nan 8.230 nan 0.000 0.433 165 A N -0.460 122.269 122.820 -0.151 0.000 1.884 165 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 165 A C 2.295 179.827 177.584 -0.087 0.000 1.197 165 A CA 2.379 54.372 52.037 -0.073 0.000 0.637 165 A CB -1.067 17.916 19.000 -0.030 0.000 0.827 165 A HN 0.464 nan 8.150 nan 0.000 0.450 166 L N -1.339 119.783 121.223 -0.169 0.000 2.046 166 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 166 L C 2.923 179.718 176.870 -0.126 0.000 1.077 166 L CA 1.553 56.307 54.840 -0.143 0.000 0.747 166 L CB -0.442 41.459 42.059 -0.263 0.000 0.896 166 L HN 0.442 nan 8.230 nan 0.000 0.432 167 M N -0.798 118.706 119.600 -0.161 0.000 2.080 167 M HA -0.249 4.230 4.480 -0.001 0.000 0.260 167 M C 2.235 178.468 176.300 -0.112 0.000 1.068 167 M CA 1.835 57.045 55.300 -0.150 0.000 1.109 167 M CB -0.418 32.092 32.600 -0.150 0.000 1.342 167 M HN 0.258 nan 8.290 nan 0.000 0.405 168 E N -0.356 119.790 120.200 -0.090 0.000 2.072 168 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 168 E C 2.009 178.572 176.600 -0.061 0.000 0.982 168 E CA 0.781 57.137 56.400 -0.073 0.000 0.803 168 E CB -0.122 29.545 29.700 -0.055 0.000 0.755 168 E HN 0.464 nan 8.360 nan 0.000 0.453 169 E N 0.973 121.153 120.200 -0.033 0.000 2.051 169 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 169 E C 2.314 178.938 176.600 0.040 0.000 0.991 169 E CA 0.744 57.147 56.400 0.005 0.000 0.799 169 E CB -0.211 29.511 29.700 0.035 0.000 0.748 169 E HN 0.263 nan 8.360 nan 0.000 0.449 170 L N 0.530 121.759 121.223 0.010 0.000 2.141 170 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 170 L C 2.534 179.415 176.870 0.018 0.000 1.094 170 L CA 0.253 55.110 54.840 0.028 0.000 0.763 170 L CB -0.269 41.768 42.059 -0.037 0.000 0.908 170 L HN 0.118 nan 8.230 nan 0.000 0.437 171 L N 0.117 121.298 121.223 -0.070 0.000 2.127 171 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 171 L C 2.305 179.058 176.870 -0.194 0.000 1.089 171 L CA 1.783 56.530 54.840 -0.154 0.000 0.757 171 L CB -0.428 41.520 42.059 -0.186 0.000 0.899 171 L HN 0.082 nan 8.230 nan 0.000 0.434 172 K N -1.682 118.608 120.400 -0.183 0.000 2.360 172 K HA -0.150 4.170 4.320 -0.001 0.000 0.201 172 K C 0.901 177.238 176.600 -0.438 0.000 1.046 172 K CA 1.373 57.471 56.287 -0.315 0.000 0.940 172 K CB -0.158 32.121 32.500 -0.368 0.000 0.748 172 K HN 0.412 nan 8.250 nan 0.000 0.465 173 Y N -0.205 120.000 120.300 -0.159 0.000 2.507 173 Y HA 0.211 4.761 4.550 -0.001 0.000 0.254 173 Y C -0.093 175.741 175.900 -0.110 0.000 1.171 173 Y CA -0.522 57.494 58.100 -0.141 0.000 1.238 173 Y CB -0.059 38.293 38.460 -0.180 0.000 1.148 173 Y HN 0.070 nan 8.280 nan 0.000 0.525 174 N N -0.226 118.463 118.700 -0.019 0.000 2.776 174 N HA -0.169 4.570 4.740 -0.001 0.000 0.250 174 N C -0.315 175.235 175.510 0.067 0.000 1.112 174 N CA 0.110 53.161 53.050 0.001 0.000 0.733 174 N CB -0.757 37.762 38.487 0.053 0.000 1.097 174 N HN 0.304 nan 8.380 nan 0.000 0.558 175 A N 0.416 123.255 122.820 0.032 0.000 2.337 175 A HA 0.817 5.137 4.320 -0.001 0.000 0.331 175 A C 0.137 177.700 177.584 -0.035 0.000 1.137 175 A CA -0.544 51.505 52.037 0.020 0.000 0.807 175 A CB 1.077 20.080 19.000 0.004 0.000 1.250 175 A HN 0.198 nan 8.150 nan 0.000 0.468 176 L N 1.222 122.397 121.223 -0.079 0.000 2.358 176 L HA 0.635 4.975 4.340 -0.001 0.000 0.268 176 L C -0.555 176.071 176.870 -0.407 0.000 1.032 176 L CA -0.863 53.809 54.840 -0.281 0.000 0.805 176 L CB 1.264 43.148 42.059 -0.292 0.000 1.253 176 L HN 0.546 nan 8.230 nan 0.000 0.452 177 L N 1.919 122.712 121.223 -0.716 0.000 2.476 177 L HA 0.557 4.897 4.340 -0.001 0.000 0.269 177 L C -1.805 174.585 176.870 -0.800 0.000 0.965 177 L CA -0.010 54.516 54.840 -0.523 0.000 0.845 177 L CB 1.790 43.688 42.059 -0.269 0.000 1.259 177 L HN 0.422 nan 8.230 nan 0.000 0.403 178 F N 4.577 124.428 119.950 -0.165 0.000 2.551 178 F HA 0.422 4.948 4.527 -0.000 0.000 0.316 178 F C -0.208 175.667 175.800 0.126 0.000 1.089 178 F CA -0.777 57.130 58.000 -0.156 0.000 0.915 178 F CB 1.812 40.530 39.000 -0.470 0.000 1.186 178 F HN 0.333 nan 8.300 nan 0.000 0.456 179 F N 4.589 124.646 119.950 0.179 0.000 2.438 179 F HA 0.405 4.932 4.527 -0.000 0.000 0.356 179 F C 0.803 176.674 175.800 0.118 0.000 1.099 179 F CA -1.302 56.800 58.000 0.170 0.000 1.185 179 F CB 0.708 39.833 39.000 0.208 0.000 1.115 179 F HN 0.464 nan 8.300 nan 0.000 0.526 180 I N 2.908 123.188 120.570 -0.484 0.000 4.025 180 I HA 0.640 4.809 4.170 -0.001 0.000 0.336 180 I C 0.471 176.243 176.117 -0.575 0.000 1.390 180 I CA 0.124 61.216 61.300 -0.347 0.000 1.099 180 I CB -0.244 37.691 38.000 -0.108 0.000 1.049 180 I HN 0.780 nan 8.210 nan 0.000 0.394 181 G N 0.320 108.301 108.800 -1.365 0.000 2.539 181 G HA2 0.352 4.311 3.960 -0.001 0.000 0.686 181 G HA3 0.352 4.311 3.960 -0.001 0.000 0.686 181 G C 0.142 174.815 174.900 -0.378 0.000 1.258 181 G CA -0.495 44.102 45.100 -0.837 0.000 0.846 181 G HN 1.103 nan 8.290 nan 0.000 0.647 182 G N 1.045 109.837 108.800 -0.015 0.000 2.620 182 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.315 182 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.315 182 G C 0.678 175.673 174.900 0.158 0.000 1.179 182 G CA 1.433 46.582 45.100 0.082 0.000 0.971 182 G HN 2.465 nan 8.290 nan 0.000 0.544 183 D N 1.344 121.765 120.400 0.034 0.000 2.788 183 D HA 0.372 5.012 4.640 -0.001 0.000 0.289 183 D C 0.020 176.200 176.300 -0.200 0.000 1.340 183 D CA -0.331 53.669 54.000 -0.000 0.000 0.831 183 D CB -0.446 40.379 40.800 0.042 0.000 1.103 183 D HN 0.368 nan 8.370 nan 0.000 0.476 184 N N -0.101 118.367 118.700 -0.386 0.000 2.319 184 N HA 0.639 5.378 4.740 -0.001 0.000 0.305 184 N C -1.387 173.692 175.510 -0.718 0.000 1.103 184 N CA -0.373 52.458 53.050 -0.364 0.000 0.815 184 N CB 1.408 39.862 38.487 -0.056 0.000 1.288 184 N HN -0.039 nan 8.380 nan 0.000 0.493 185 F N 0.344 120.429 119.950 0.226 0.000 2.601 185 F HA 0.547 5.074 4.527 -0.001 0.000 0.309 185 F C -0.307 175.578 175.800 0.140 0.000 1.089 185 F CA -0.730 57.381 58.000 0.186 0.000 0.940 185 F CB 1.559 40.656 39.000 0.163 0.000 1.273 185 F HN 0.005 nan 8.300 nan 0.000 0.450 186 M N 2.138 121.891 119.600 0.256 0.000 2.393 186 M HA 0.736 5.215 4.480 -0.001 0.000 0.316 186 M C -1.009 175.349 176.300 0.097 0.000 1.087 186 M CA -0.842 54.553 55.300 0.159 0.000 0.937 186 M CB 2.330 35.037 32.600 0.177 0.000 1.668 186 M HN 0.736 nan 8.290 nan 0.000 0.438 187 A N 4.557 127.445 122.820 0.113 0.000 2.483 187 A HA 0.707 5.027 4.320 -0.001 0.000 0.308 187 A C -2.728 174.922 177.584 0.109 0.000 1.291 187 A CA -1.552 50.534 52.037 0.081 0.000 0.774 187 A CB 0.231 19.334 19.000 0.171 0.000 1.134 187 A HN 0.374 nan 8.150 nan 0.000 0.471 188 P HA 0.144 nan 4.420 nan 0.000 0.267 188 P C 0.394 177.748 177.300 0.090 0.000 1.209 188 P CA 0.501 63.664 63.100 0.105 0.000 0.763 188 P CB 0.861 32.633 31.700 0.121 0.000 0.816 189 S N 0.526 116.290 115.700 0.107 0.000 2.865 189 S HA 0.119 4.589 4.470 -0.001 0.000 0.240 189 S C -0.120 174.538 174.600 0.097 0.000 0.795 189 S CA -0.786 57.479 58.200 0.108 0.000 1.073 189 S CB -1.276 62.056 63.200 0.219 0.000 1.393 189 S HN 0.287 nan 8.310 nan 0.000 0.491 190 N N 1.662 120.395 118.700 0.056 0.000 2.292 190 N HA 0.284 5.024 4.740 -0.001 0.000 0.258 190 N C 1.188 176.744 175.510 0.077 0.000 1.261 190 N CA 1.512 54.589 53.050 0.046 0.000 0.845 190 N CB 0.383 38.794 38.487 -0.127 0.000 1.064 190 N HN 0.792 nan 8.380 nan 0.000 0.471 191 G N 1.787 110.663 108.800 0.127 0.000 2.313 191 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.215 191 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.215 191 G C 0.233 175.165 174.900 0.054 0.000 1.023 191 G CA -0.366 44.792 45.100 0.097 0.000 0.626 191 G HN 0.466 nan 8.290 nan 0.000 0.503 192 M N 1.758 121.359 119.600 0.002 0.000 2.228 192 M HA 0.525 5.004 4.480 -0.001 0.000 0.326 192 M C 0.939 177.221 176.300 -0.030 0.000 1.122 192 M CA 0.548 55.760 55.300 -0.147 0.000 1.161 192 M CB 1.286 33.630 32.600 -0.427 0.000 1.437 192 M HN 0.598 nan 8.290 nan 0.000 0.465 193 S N -0.221 115.426 115.700 -0.087 0.000 2.671 193 S HA 0.372 4.841 4.470 -0.001 0.000 0.299 193 S C 0.387 175.028 174.600 0.069 0.000 1.116 193 S CA -0.980 57.232 58.200 0.019 0.000 0.912 193 S CB 1.632 64.829 63.200 -0.005 0.000 1.130 193 S HN 0.746 nan 8.310 nan 0.000 0.501 194 E N 0.584 120.839 120.200 0.091 0.000 2.130 194 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 194 E C 1.425 178.042 176.600 0.028 0.000 0.998 194 E CA 1.746 58.203 56.400 0.094 0.000 0.806 194 E CB -0.177 29.547 29.700 0.039 0.000 0.738 194 E HN 0.693 nan 8.360 nan 0.000 0.459 195 E N 0.829 121.019 120.200 -0.016 0.000 2.072 195 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 195 E C 1.680 178.213 176.600 -0.111 0.000 0.985 195 E CA 1.097 57.470 56.400 -0.045 0.000 0.801 195 E CB -0.104 29.580 29.700 -0.027 0.000 0.750 195 E HN 0.213 nan 8.360 nan 0.000 0.452 196 D N -0.113 120.170 120.400 -0.196 0.000 2.133 196 D HA -0.175 4.464 4.640 -0.001 0.000 0.195 196 D C 1.717 177.704 176.300 -0.523 0.000 0.997 196 D CA 0.986 54.746 54.000 -0.400 0.000 0.840 196 D CB -0.327 40.016 40.800 -0.761 0.000 0.947 196 D HN 0.169 nan 8.370 nan 0.000 0.452 197 F N 0.735 120.411 119.950 -0.456 0.000 2.146 197 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 197 F C 2.502 177.781 175.800 -0.868 0.000 1.096 197 F CA 0.561 58.131 58.000 -0.717 0.000 1.275 197 F CB -0.614 37.966 39.000 -0.701 0.000 1.008 197 F HN -0.091 nan 8.300 nan 0.000 0.480 198 L N -0.423 120.617 121.223 -0.305 0.000 2.083 198 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 198 L C 2.187 179.014 176.870 -0.071 0.000 1.083 198 L CA 1.496 56.245 54.840 -0.152 0.000 0.752 198 L CB -0.645 41.394 42.059 -0.034 0.000 0.899 198 L HN 0.095 nan 8.230 nan 0.000 0.433 199 D N 0.608 120.953 120.400 -0.093 0.000 2.097 199 D HA -0.189 4.450 4.640 -0.001 0.000 0.195 199 D C 2.158 178.455 176.300 -0.004 0.000 0.989 199 D CA 1.452 55.432 54.000 -0.033 0.000 0.827 199 D CB -0.021 40.762 40.800 -0.028 0.000 0.966 199 D HN 0.250 nan 8.370 nan 0.000 0.456 200 I N -0.214 120.321 120.570 -0.058 0.000 2.163 200 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 200 I C 2.009 178.253 176.117 0.213 0.000 1.085 200 I CA 0.659 61.982 61.300 0.039 0.000 1.347 200 I CB -0.302 37.688 38.000 -0.017 0.000 1.044 200 I HN 0.010 nan 8.210 nan 0.000 0.408 201 F N 0.711 120.699 119.950 0.064 0.000 2.234 201 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 201 F C 2.400 178.231 175.800 0.052 0.000 1.087 201 F CA 0.883 58.922 58.000 0.064 0.000 1.340 201 F CB -1.569 37.473 39.000 0.071 0.000 1.031 201 F HN 0.248 nan 8.300 nan 0.000 0.500 202 N N 0.900 119.735 118.700 0.226 0.000 2.058 202 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 202 N C 2.112 177.683 175.510 0.101 0.000 1.037 202 N CA 1.167 54.296 53.050 0.132 0.000 0.848 202 N CB -0.047 38.491 38.487 0.084 0.000 1.021 202 N HN 0.251 nan 8.380 nan 0.000 0.422 203 R N 0.240 120.798 120.500 0.096 0.000 2.073 203 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 203 R C 2.337 178.689 176.300 0.087 0.000 1.134 203 R CA 0.955 57.097 56.100 0.069 0.000 0.952 203 R CB -0.183 30.154 30.300 0.062 0.000 0.850 203 R HN 0.318 nan 8.270 nan 0.000 0.433 204 I N 1.617 122.278 120.570 0.152 0.000 2.179 204 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 204 I C 1.626 177.857 176.117 0.189 0.000 1.088 204 I CA 1.433 62.866 61.300 0.222 0.000 1.357 204 I CB -1.243 36.874 38.000 0.195 0.000 1.051 204 I HN 0.169 nan 8.210 nan 0.000 0.409 205 N N 1.204 119.981 118.700 0.128 0.000 2.120 205 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 205 N C 1.845 177.388 175.510 0.055 0.000 1.024 205 N CA 1.192 54.296 53.050 0.089 0.000 0.852 205 N CB -0.381 38.152 38.487 0.077 0.000 1.003 205 N HN 0.348 nan 8.380 nan 0.000 0.424 206 K N 0.836 121.257 120.400 0.033 0.000 2.057 206 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 206 K C 1.975 178.536 176.600 -0.064 0.000 1.049 206 K CA 1.231 57.513 56.287 -0.007 0.000 0.931 206 K CB 0.047 32.542 32.500 -0.007 0.000 0.714 206 K HN 0.063 nan 8.250 nan 0.000 0.440 207 K N -0.940 119.388 120.400 -0.119 0.000 2.076 207 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 207 K C 1.145 177.453 176.600 -0.486 0.000 1.051 207 K CA 1.308 57.384 56.287 -0.351 0.000 0.949 207 K CB 0.122 32.317 32.500 -0.508 0.000 0.726 207 K HN 0.136 nan 8.250 nan 0.000 0.443 208 Y N 0.665 120.960 120.300 -0.010 0.000 2.444 208 Y HA 0.217 4.767 4.550 -0.001 0.000 0.249 208 Y C -0.278 175.616 175.900 -0.009 0.000 1.134 208 Y CA -0.400 57.691 58.100 -0.014 0.000 1.261 208 Y CB 0.897 39.343 38.460 -0.023 0.000 1.143 208 Y HN -0.104 nan 8.280 nan 0.000 0.523 209 K N 0.193 120.649 120.400 0.093 0.000 3.096 209 K HA -0.205 4.114 4.320 -0.001 0.000 0.266 209 K C -0.770 175.873 176.600 0.071 0.000 1.043 209 K CA 0.712 57.036 56.287 0.062 0.000 0.758 209 K CB -2.826 29.699 32.500 0.040 0.000 1.260 209 K HN 0.609 nan 8.250 nan 0.000 0.481 210 I N -3.367 117.253 120.570 0.083 0.000 2.647 210 I HA 0.521 4.691 4.170 -0.001 0.000 0.295 210 I C -0.226 175.903 176.117 0.020 0.000 1.078 210 I CA -0.856 60.472 61.300 0.047 0.000 1.048 210 I CB 2.267 40.290 38.000 0.039 0.000 1.239 210 I HN 0.116 nan 8.210 nan 0.000 0.421 211 E N 5.176 125.373 120.200 -0.006 0.000 2.175 211 E HA 0.634 4.984 4.350 -0.001 0.000 0.278 211 E C -1.514 175.023 176.600 -0.106 0.000 0.969 211 E CA -0.759 55.621 56.400 -0.033 0.000 0.796 211 E CB 1.498 31.190 29.700 -0.012 0.000 1.104 211 E HN 0.689 nan 8.360 nan 0.000 0.395 212 L N 3.969 125.057 121.223 -0.225 0.000 2.334 212 L HA 0.550 4.890 4.340 -0.001 0.000 0.273 212 L C -0.207 176.380 176.870 -0.471 0.000 1.013 212 L CA -0.739 53.818 54.840 -0.472 0.000 0.816 212 L CB 1.660 43.138 42.059 -0.967 0.000 1.278 212 L HN 0.513 nan 8.230 nan 0.000 0.431 213 K N 1.449 121.632 120.400 -0.363 0.000 2.480 213 K HA 0.975 5.294 4.320 -0.001 0.000 0.258 213 K C -1.614 174.956 176.600 -0.051 0.000 0.990 213 K CA -0.942 55.273 56.287 -0.120 0.000 0.857 213 K CB 2.680 35.152 32.500 -0.047 0.000 1.384 213 K HN 0.566 nan 8.250 nan 0.000 0.446 214 A N 0.590 123.472 122.820 0.104 0.000 2.517 214 A HA 0.668 4.988 4.320 -0.001 0.000 0.297 214 A C -0.810 176.767 177.584 -0.012 0.000 1.050 214 A CA -0.500 51.574 52.037 0.062 0.000 0.694 214 A CB 1.734 20.814 19.000 0.132 0.000 1.277 214 A HN 0.840 nan 8.150 nan 0.000 0.400 215 G N 1.182 109.964 108.800 -0.029 0.000 2.348 215 G HA2 0.557 4.516 3.960 -0.001 0.000 0.312 215 G HA3 0.557 4.516 3.960 -0.001 0.000 0.312 215 G C -0.589 174.288 174.900 -0.038 0.000 1.126 215 G CA -0.340 44.745 45.100 -0.026 0.000 0.865 215 G HN 0.472 nan 8.290 nan 0.000 0.474 216 I N 1.717 122.254 120.570 -0.056 0.000 2.339 216 I HA 0.505 4.675 4.170 -0.001 0.000 0.290 216 I C 0.702 176.830 176.117 0.018 0.000 0.994 216 I CA -1.490 59.782 61.300 -0.047 0.000 1.191 216 I CB 0.866 38.828 38.000 -0.064 0.000 1.343 216 I HN 0.484 nan 8.210 nan 0.000 0.458 217 G N 6.421 115.251 108.800 0.050 0.000 2.452 217 G HA2 0.790 4.749 3.960 -0.001 0.000 0.324 217 G HA3 0.790 4.749 3.960 -0.001 0.000 0.324 217 G C -0.964 173.992 174.900 0.093 0.000 1.214 217 G CA -0.403 44.734 45.100 0.063 0.000 0.947 217 G HN 0.432 nan 8.290 nan 0.000 0.478 218 I N 1.648 122.274 120.570 0.093 0.000 2.410 218 I HA 0.649 4.818 4.170 -0.001 0.000 0.286 218 I C 0.555 176.742 176.117 0.116 0.000 1.009 218 I CA -0.296 61.089 61.300 0.141 0.000 1.111 218 I CB 2.204 40.267 38.000 0.105 0.000 1.262 218 I HN 0.681 nan 8.210 nan 0.000 0.443 219 G N 4.210 113.100 108.800 0.151 0.000 2.788 219 G HA2 0.452 4.412 3.960 -0.001 0.000 0.293 219 G HA3 0.452 4.412 3.960 -0.001 0.000 0.293 219 G C -0.003 174.983 174.900 0.144 0.000 1.392 219 G CA -0.602 44.565 45.100 0.111 0.000 0.810 219 G HN 0.508 nan 8.290 nan 0.000 0.508 220 R N -1.131 119.431 120.500 0.102 0.000 2.200 220 R HA 0.158 4.498 4.340 -0.001 0.000 0.208 220 R C 1.202 177.550 176.300 0.081 0.000 1.033 220 R CA 1.395 57.557 56.100 0.104 0.000 1.000 220 R CB 0.079 30.424 30.300 0.075 0.000 0.906 220 R HN 0.638 nan 8.270 nan 0.000 0.462 221 T N -4.842 109.750 114.554 0.063 0.000 2.888 221 T HA 0.573 4.922 4.350 -0.001 0.000 0.288 221 T C 0.904 175.629 174.700 0.042 0.000 1.063 221 T CA -0.481 61.648 62.100 0.047 0.000 1.010 221 T CB 1.931 70.822 68.868 0.037 0.000 1.214 221 T HN -0.058 nan 8.240 nan 0.000 0.533 222 A N -0.183 122.652 122.820 0.026 0.000 1.969 222 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 222 A C 2.167 179.756 177.584 0.009 0.000 1.169 222 A CA 1.746 53.794 52.037 0.019 0.000 0.635 222 A CB -1.052 17.939 19.000 -0.015 0.000 0.810 222 A HN 1.007 nan 8.150 nan 0.000 0.445 223 E N -0.002 120.197 120.200 -0.001 0.000 2.047 223 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 223 E C 1.253 177.856 176.600 0.006 0.000 0.987 223 E CA 1.291 57.685 56.400 -0.008 0.000 0.799 223 E CB -0.082 29.609 29.700 -0.014 0.000 0.752 223 E HN 0.545 nan 8.360 nan 0.000 0.449 224 D N 0.349 120.758 120.400 0.016 0.000 2.084 224 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 224 D C 1.897 178.219 176.300 0.036 0.000 0.990 224 D CA 1.446 55.459 54.000 0.021 0.000 0.826 224 D CB -0.372 40.443 40.800 0.025 0.000 0.971 224 D HN 0.297 nan 8.370 nan 0.000 0.453 225 A N 1.062 123.913 122.820 0.052 0.000 1.908 225 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 225 A C 2.357 179.980 177.584 0.064 0.000 1.181 225 A CA 2.649 54.729 52.037 0.070 0.000 0.627 225 A CB -0.608 18.447 19.000 0.091 0.000 0.818 225 A HN 0.340 nan 8.150 nan 0.000 0.445 226 S N -0.388 115.342 115.700 0.050 0.000 2.446 226 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 226 S C 1.683 176.313 174.600 0.051 0.000 1.016 226 S CA 0.963 59.192 58.200 0.047 0.000 0.943 226 S CB -0.532 62.678 63.200 0.016 0.000 0.786 226 S HN 0.521 nan 8.310 nan 0.000 0.508 227 N N 2.238 120.958 118.700 0.034 0.000 2.084 227 N HA 0.047 4.786 4.740 -0.001 0.000 0.190 227 N C 1.729 177.264 175.510 0.042 0.000 1.030 227 N CA 1.433 54.503 53.050 0.033 0.000 0.849 227 N CB -0.705 37.790 38.487 0.014 0.000 1.012 227 N HN 0.417 nan 8.380 nan 0.000 0.423 228 L N 0.674 121.921 121.223 0.040 0.000 2.083 228 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 228 L C 2.381 179.280 176.870 0.048 0.000 1.083 228 L CA 1.069 55.932 54.840 0.038 0.000 0.752 228 L CB -0.461 41.621 42.059 0.037 0.000 0.899 228 L HN 0.121 nan 8.230 nan 0.000 0.433 229 A N -0.174 122.688 122.820 0.071 0.000 1.902 229 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 229 A C 1.918 179.563 177.584 0.102 0.000 1.181 229 A CA 1.963 54.056 52.037 0.093 0.000 0.623 229 A CB -0.510 18.574 19.000 0.140 0.000 0.818 229 A HN 0.344 nan 8.150 nan 0.000 0.443 230 D N 0.137 120.618 120.400 0.135 0.000 2.104 230 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 230 D C 1.825 178.141 176.300 0.028 0.000 0.994 230 D CA 1.406 55.467 54.000 0.103 0.000 0.830 230 D CB -0.398 40.468 40.800 0.109 0.000 0.959 230 D HN 0.534 nan 8.370 nan 0.000 0.452 231 I N 0.873 121.459 120.570 0.027 0.000 2.208 231 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 231 I C 2.571 178.688 176.117 0.001 0.000 1.097 231 I CA 1.381 62.687 61.300 0.010 0.000 1.363 231 I CB -0.510 37.497 38.000 0.012 0.000 1.051 231 I HN 0.023 nan 8.210 nan 0.000 0.413 232 G N 0.931 109.734 108.800 0.005 0.000 2.440 232 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 232 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 232 G C 1.592 176.481 174.900 -0.019 0.000 1.154 232 G CA 0.543 45.641 45.100 -0.004 0.000 0.767 232 G HN 0.172 nan 8.290 nan 0.000 0.552 233 L N 0.570 121.769 121.223 -0.040 0.000 2.046 233 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 233 L C 2.706 179.544 176.870 -0.053 0.000 1.077 233 L CA 1.472 56.267 54.840 -0.074 0.000 0.747 233 L CB -0.528 41.434 42.059 -0.163 0.000 0.896 233 L HN 0.133 nan 8.230 nan 0.000 0.432 234 E N -0.343 119.834 120.200 -0.038 0.000 2.150 234 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 234 E C 2.166 178.756 176.600 -0.017 0.000 0.985 234 E CA 0.771 57.155 56.400 -0.026 0.000 0.814 234 E CB -0.100 29.590 29.700 -0.017 0.000 0.752 234 E HN 0.483 nan 8.360 nan 0.000 0.466 235 K N 0.318 120.710 120.400 -0.012 0.000 2.097 235 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 235 K C 2.314 178.911 176.600 -0.006 0.000 1.050 235 K CA 0.808 57.092 56.287 -0.006 0.000 0.938 235 K CB -0.170 32.329 32.500 -0.003 0.000 0.718 235 K HN 0.139 nan 8.250 nan 0.000 0.442 236 I N 0.825 121.390 120.570 -0.009 0.000 2.226 236 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 236 I C 2.426 178.538 176.117 -0.009 0.000 1.100 236 I CA 1.268 62.565 61.300 -0.006 0.000 1.374 236 I CB -0.217 37.779 38.000 -0.007 0.000 1.057 236 I HN 0.120 nan 8.210 nan 0.000 0.413 237 R N 0.499 120.990 120.500 -0.016 0.000 2.096 237 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 237 R C 2.141 178.435 176.300 -0.009 0.000 1.127 237 R CA 1.385 57.476 56.100 -0.015 0.000 0.968 237 R CB -0.542 29.745 30.300 -0.022 0.000 0.861 237 R HN 0.421 nan 8.270 nan 0.000 0.440 238 G N 0.419 109.214 108.800 -0.008 0.000 2.985 238 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.209 238 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.209 238 G C -0.057 174.842 174.900 -0.001 0.000 1.165 238 G CA -0.285 44.812 45.100 -0.004 0.000 0.776 238 G HN 0.208 nan 8.290 nan 0.000 0.541 239 K N -1.387 119.013 120.400 -0.000 0.000 3.071 239 K HA -0.179 4.140 4.320 -0.001 0.000 0.265 239 K C 0.838 177.440 176.600 0.003 0.000 1.060 239 K CA 0.170 56.458 56.287 0.003 0.000 0.767 239 K CB -1.387 31.115 32.500 0.003 0.000 1.241 239 K HN 0.273 nan 8.250 nan 0.000 0.486 240 L N -0.493 120.732 121.223 0.003 0.000 2.554 240 L HA 0.076 4.415 4.340 -0.001 0.000 0.226 240 L C 0.629 177.502 176.870 0.005 0.000 1.137 240 L CA 0.681 55.523 54.840 0.003 0.000 0.863 240 L CB 0.602 42.663 42.059 0.002 0.000 0.985 240 L HN 0.128 nan 8.230 nan 0.000 0.451 241 V N -0.346 119.572 119.914 0.006 0.000 2.876 241 V HA 0.258 4.378 4.120 -0.001 0.000 0.312 241 V C -0.584 175.517 176.094 0.011 0.000 1.085 241 V CA -0.672 61.633 62.300 0.009 0.000 0.945 241 V CB 2.259 34.087 31.823 0.009 0.000 1.017 241 V HN 0.301 nan 8.190 nan 0.000 0.428 242 D N 2.342 122.750 120.400 0.014 0.000 2.491 242 D HA 0.195 4.835 4.640 -0.001 0.000 0.228 242 D C 0.004 176.317 176.300 0.022 0.000 1.183 242 D CA -0.194 53.815 54.000 0.016 0.000 0.827 242 D CB 0.153 40.961 40.800 0.014 0.000 0.989 242 D HN 0.668 nan 8.370 nan 0.000 0.494 243 K N -1.685 118.730 120.400 0.026 0.000 2.533 243 K HA 0.408 4.727 4.320 -0.001 0.000 0.284 243 K C -0.476 176.153 176.600 0.049 0.000 1.025 243 K CA -0.900 55.410 56.287 0.038 0.000 0.900 243 K CB 0.377 32.899 32.500 0.038 0.000 1.519 243 K HN -0.360 nan 8.250 nan 0.000 0.432 244 N N 0.073 118.820 118.700 0.078 0.000 2.314 244 N HA 0.080 4.819 4.740 -0.001 0.000 0.200 244 N C -0.483 175.111 175.510 0.140 0.000 1.135 244 N CA 0.192 53.304 53.050 0.103 0.000 0.835 244 N CB 0.283 38.852 38.487 0.137 0.000 0.989 244 N HN 0.455 nan 8.380 nan 0.000 0.478 245 V N -3.186 116.785 119.914 0.094 0.000 3.007 245 V HA 0.703 4.823 4.120 -0.001 0.000 0.311 245 V C -0.906 175.199 176.094 0.018 0.000 1.120 245 V CA -1.090 61.244 62.300 0.056 0.000 0.980 245 V CB 1.927 33.762 31.823 0.020 0.000 1.033 245 V HN -0.039 nan 8.190 nan 0.000 0.429 246 C N 2.999 122.295 119.300 -0.006 0.000 2.716 246 C HA 0.778 5.238 4.460 -0.001 0.000 0.366 246 C C -0.046 174.938 174.990 -0.011 0.000 1.073 246 C CA 0.332 59.348 59.018 -0.003 0.000 1.260 246 C CB 0.859 28.599 27.740 -0.000 0.000 1.755 246 C HN 1.163 nan 8.230 nan 0.000 0.475 247 T N 6.602 121.156 114.554 -0.001 0.000 2.794 247 T HA 0.635 4.984 4.350 -0.001 0.000 0.280 247 T C -0.664 174.043 174.700 0.011 0.000 0.987 247 T CA -0.245 61.858 62.100 0.005 0.000 0.993 247 T CB 0.899 69.775 68.868 0.014 0.000 0.939 247 T HN 0.592 nan 8.240 nan 0.000 0.449 248 L N 3.928 125.161 121.223 0.016 0.000 2.385 248 L HA 0.605 4.945 4.340 -0.001 0.000 0.273 248 L C -0.117 176.766 176.870 0.022 0.000 0.990 248 L CA -0.977 53.873 54.840 0.017 0.000 0.821 248 L CB 1.939 44.008 42.059 0.016 0.000 1.279 248 L HN 0.587 nan 8.230 nan 0.000 0.412 249 K N 2.402 122.812 120.400 0.017 0.000 2.328 249 K HA 0.441 4.761 4.320 -0.001 0.000 0.246 249 K C -0.869 175.741 176.600 0.016 0.000 0.955 249 K CA -0.929 55.368 56.287 0.017 0.000 0.817 249 K CB 2.398 34.900 32.500 0.004 0.000 1.208 249 K HN 0.483 nan 8.250 nan 0.000 0.432 250 Q N 1.463 121.274 119.800 0.019 0.000 2.300 250 Q HA -0.055 4.285 4.340 -0.001 0.000 0.280 250 Q C -1.162 174.845 176.000 0.010 0.000 1.033 250 Q CA 0.633 56.442 55.803 0.011 0.000 0.903 250 Q CB 0.548 29.296 28.738 0.015 0.000 1.195 250 Q HN 0.619 nan 8.270 nan 0.000 0.386 251 D N 3.264 123.661 120.400 -0.005 0.000 2.386 251 D HA 0.126 4.765 4.640 -0.001 0.000 0.247 251 D C -0.764 175.485 176.300 -0.085 0.000 1.336 251 D CA -0.466 53.539 54.000 0.008 0.000 0.976 251 D CB 1.145 41.973 40.800 0.047 0.000 1.257 251 D HN 0.524 nan 8.370 nan 0.000 0.570 252 D N 2.316 122.561 120.400 -0.258 0.000 2.348 252 D HA 0.045 4.685 4.640 -0.001 0.000 0.216 252 D C 0.367 176.292 176.300 -0.625 0.000 0.970 252 D CA 0.771 54.456 54.000 -0.525 0.000 0.889 252 D CB 0.183 40.524 40.800 -0.766 0.000 0.912 252 D HN 0.343 nan 8.370 nan 0.000 0.524 253 F N 0.000 119.953 119.950 0.004 0.000 2.286 253 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 253 F CA 0.000 58.002 58.000 0.003 0.000 1.383 253 F CB 0.000 39.002 39.000 0.003 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574