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 2g18_1_A DATA FIRST_RESID 1 DATA SEQUENCE ISLTSIPSLR EQQHPLIRQL ADCIEEVWHQ HLDLSPYHLP AELGYVEGRL DATA SEQUENCE EGEKLTIENR CYQTPQFRKM HLELAKVGNM LDILHCVMFP RPEYDLPMFG DATA SEQUENCE CDLVGGRGQI SAAIADLSPV HLDRTLPESY NSALTSLNTL NFSQPRELPE DATA SEQUENCE WGNIFSDFCI FVRPSSPEEE AMFLGRVREF LQVHCQGAIA ASPVSAEQKQ DATA SEQUENCE QILAGQHNYC SKQQQNDKTR RVLEKAFGVD WAENYMTTVL FDLPE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.115 176.117 -0.004 0.000 1.063 1 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 1 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 2 S N 2.508 118.209 115.700 0.001 0.000 2.594 2 S HA 0.810 5.281 4.470 0.002 0.000 0.296 2 S C -0.961 173.642 174.600 0.005 0.000 1.124 2 S CA -0.463 57.739 58.200 0.003 0.000 1.011 2 S CB 1.880 65.081 63.200 0.003 0.000 1.016 2 S HN 0.215 nan 8.310 nan 0.000 0.485 3 L N 2.826 124.053 121.223 0.005 0.000 2.365 3 L HA 0.620 4.961 4.340 0.002 0.000 0.273 3 L C -0.184 176.685 176.870 -0.002 0.000 1.000 3 L CA -0.707 54.136 54.840 0.004 0.000 0.819 3 L CB 2.202 44.268 42.059 0.011 0.000 1.284 3 L HN 0.580 nan 8.230 nan 0.000 0.418 4 T N -0.682 113.865 114.554 -0.012 0.000 2.895 4 T HA 0.487 4.838 4.350 0.002 0.000 0.283 4 T C -0.089 174.592 174.700 -0.032 0.000 1.014 4 T CA -0.745 61.343 62.100 -0.019 0.000 1.037 4 T CB 1.718 70.572 68.868 -0.024 0.000 1.006 4 T HN 0.448 nan 8.240 nan 0.000 0.468 5 S N 2.011 117.696 115.700 -0.025 0.000 2.508 5 S HA 0.710 5.181 4.470 0.002 0.000 0.284 5 S C 0.166 174.740 174.600 -0.042 0.000 1.192 5 S CA -0.881 57.301 58.200 -0.029 0.000 1.070 5 S CB 0.198 63.394 63.200 -0.008 0.000 1.004 5 S HN 0.780 nan 8.310 nan 0.000 0.493 6 I N -0.401 120.130 120.570 -0.065 0.000 3.145 6 I HA 0.774 4.945 4.170 0.002 0.000 0.313 6 I C -2.798 173.297 176.117 -0.036 0.000 1.122 6 I CA -2.802 58.461 61.300 -0.061 0.000 0.987 6 I CB 0.672 38.604 38.000 -0.114 0.000 1.236 6 I HN 0.318 nan 8.210 nan 0.000 0.453 7 P HA 0.256 nan 4.420 nan 0.000 0.274 7 P C -0.569 176.752 177.300 0.035 0.000 1.246 7 P CA -0.404 62.705 63.100 0.015 0.000 0.795 7 P CB 0.811 32.524 31.700 0.022 0.000 1.006 8 S N 0.379 116.111 115.700 0.054 0.000 2.576 8 S HA 0.044 4.515 4.470 0.002 0.000 0.276 8 S C 1.155 175.816 174.600 0.102 0.000 1.339 8 S CA -0.616 57.636 58.200 0.088 0.000 1.039 8 S CB -0.095 63.157 63.200 0.086 0.000 0.902 8 S HN 0.462 nan 8.310 nan 0.000 0.516 9 L N 5.618 126.927 121.223 0.143 0.000 2.189 9 L HA -0.105 4.236 4.340 0.002 0.000 0.214 9 L C 2.602 179.532 176.870 0.100 0.000 1.097 9 L CA 2.108 57.030 54.840 0.137 0.000 0.764 9 L CB -0.685 41.471 42.059 0.162 0.000 0.900 9 L HN 0.889 nan 8.230 nan 0.000 0.436 10 R N -1.022 119.534 120.500 0.094 0.000 2.193 10 R HA -0.137 4.204 4.340 0.002 0.000 0.229 10 R C 1.407 177.743 176.300 0.061 0.000 1.110 10 R CA 1.316 57.462 56.100 0.078 0.000 0.988 10 R CB -0.763 29.581 30.300 0.072 0.000 0.871 10 R HN 0.407 nan 8.270 nan 0.000 0.458 11 E N 1.428 121.661 120.200 0.056 0.000 2.268 11 E HA -0.156 4.195 4.350 0.002 0.000 0.195 11 E C 1.370 177.992 176.600 0.038 0.000 0.995 11 E CA 0.989 57.413 56.400 0.040 0.000 0.836 11 E CB -0.015 29.707 29.700 0.036 0.000 0.763 11 E HN 0.660 nan 8.360 nan 0.000 0.491 12 Q N 0.197 120.026 119.800 0.049 0.000 2.319 12 Q HA 0.112 4.453 4.340 0.002 0.000 0.202 12 Q C 0.462 176.491 176.000 0.048 0.000 0.896 12 Q CA 0.034 55.864 55.803 0.044 0.000 0.942 12 Q CB 0.572 29.341 28.738 0.052 0.000 1.083 12 Q HN 0.239 nan 8.270 nan 0.000 0.510 13 Q N -0.315 119.520 119.800 0.057 0.000 2.195 13 Q HA 0.204 4.545 4.340 0.002 0.000 0.250 13 Q C -0.728 175.324 176.000 0.088 0.000 0.988 13 Q CA -0.805 55.046 55.803 0.080 0.000 0.911 13 Q CB 1.105 29.899 28.738 0.092 0.000 1.258 13 Q HN 0.206 nan 8.270 nan 0.000 0.475 14 H N 1.116 120.201 119.070 0.025 0.000 3.115 14 H HA -0.086 4.471 4.556 0.001 0.000 0.324 14 H C -1.779 173.563 175.328 0.025 0.000 1.007 14 H CA -0.389 55.672 56.048 0.021 0.000 1.385 14 H CB 0.778 30.551 29.762 0.017 0.000 1.351 14 H HN 0.341 nan 8.280 nan 0.000 0.592 15 P HA -0.185 nan 4.420 nan 0.000 0.218 15 P C 1.513 178.873 177.300 0.099 0.000 1.148 15 P CA 0.799 63.861 63.100 -0.064 0.000 0.822 15 P CB 0.150 31.753 31.700 -0.162 0.000 0.784 16 L N -0.957 120.456 121.223 0.318 0.000 2.083 16 L HA -0.115 4.226 4.340 0.002 0.000 0.209 16 L C 2.133 179.118 176.870 0.191 0.000 1.083 16 L CA 1.668 56.667 54.840 0.266 0.000 0.752 16 L CB -0.989 41.235 42.059 0.275 0.000 0.899 16 L HN -0.126 nan 8.230 nan 0.000 0.433 17 I N -0.915 119.778 120.570 0.205 0.000 2.202 17 I HA -0.275 3.896 4.170 0.002 0.000 0.242 17 I C 2.732 178.908 176.117 0.098 0.000 1.091 17 I CA 1.232 62.610 61.300 0.130 0.000 1.368 17 I CB -0.363 37.712 38.000 0.124 0.000 1.058 17 I HN 0.274 nan 8.210 nan 0.000 0.410 18 R N 0.616 121.171 120.500 0.091 0.000 2.091 18 R HA -0.243 4.098 4.340 0.002 0.000 0.238 18 R C 2.315 178.642 176.300 0.044 0.000 1.136 18 R CA 1.827 57.963 56.100 0.060 0.000 0.959 18 R CB -0.227 30.100 30.300 0.045 0.000 0.856 18 R HN 0.430 nan 8.270 nan 0.000 0.437 19 Q N 0.084 119.915 119.800 0.052 0.000 2.079 19 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 19 Q C 2.132 178.147 176.000 0.024 0.000 0.974 19 Q CA 1.178 57.002 55.803 0.035 0.000 0.840 19 Q CB -0.008 28.758 28.738 0.047 0.000 0.898 19 Q HN 0.241 nan 8.270 nan 0.000 0.430 20 L N 0.636 121.889 121.223 0.050 0.000 2.017 20 L HA -0.115 4.226 4.340 0.002 0.000 0.208 20 L C 2.176 179.034 176.870 -0.020 0.000 1.073 20 L CA 2.233 57.093 54.840 0.034 0.000 0.745 20 L CB -1.059 41.059 42.059 0.097 0.000 0.894 20 L HN 0.231 nan 8.230 nan 0.000 0.432 21 A N -0.737 122.082 122.820 -0.002 0.000 1.865 21 A HA -0.247 4.074 4.320 0.002 0.000 0.217 21 A C 2.026 179.571 177.584 -0.065 0.000 1.191 21 A CA 1.970 53.989 52.037 -0.030 0.000 0.623 21 A CB -0.989 18.024 19.000 0.021 0.000 0.826 21 A HN 0.507 nan 8.150 nan 0.000 0.444 22 D N -0.827 119.552 120.400 -0.035 0.000 2.158 22 D HA -0.159 4.482 4.640 0.002 0.000 0.197 22 D C 1.973 178.221 176.300 -0.087 0.000 0.995 22 D CA 1.419 55.391 54.000 -0.046 0.000 0.846 22 D CB -0.728 40.056 40.800 -0.027 0.000 0.941 22 D HN 0.484 nan 8.370 nan 0.000 0.456 23 C N 0.067 119.311 119.300 -0.094 0.000 2.466 23 C HA 0.013 4.474 4.460 0.002 0.000 0.278 23 C C 2.744 177.607 174.990 -0.211 0.000 1.288 23 C CA 0.010 58.959 59.018 -0.116 0.000 1.722 23 C CB -1.185 26.505 27.740 -0.083 0.000 2.017 23 C HN 0.241 nan 8.230 nan 0.000 0.488 24 I N 0.810 121.200 120.570 -0.301 0.000 2.179 24 I HA -0.187 3.984 4.170 0.002 0.000 0.242 24 I C 2.681 178.291 176.117 -0.845 0.000 1.088 24 I CA 1.942 62.874 61.300 -0.613 0.000 1.357 24 I CB -0.561 37.052 38.000 -0.645 0.000 1.051 24 I HN 0.455 nan 8.210 nan 0.000 0.409 25 E N 0.306 120.207 120.200 -0.497 0.000 2.106 25 E HA -0.288 4.063 4.350 0.002 0.000 0.192 25 E C 2.004 178.640 176.600 0.060 0.000 0.984 25 E CA 1.383 57.684 56.400 -0.166 0.000 0.806 25 E CB -0.061 29.663 29.700 0.041 0.000 0.750 25 E HN 0.450 nan 8.360 nan 0.000 0.458 26 E N 0.846 121.007 120.200 -0.065 0.000 2.077 26 E HA -0.168 4.183 4.350 0.002 0.000 0.193 26 E C 1.937 178.518 176.600 -0.032 0.000 0.989 26 E CA 1.311 57.681 56.400 -0.050 0.000 0.800 26 E CB -0.056 29.592 29.700 -0.086 0.000 0.746 26 E HN 0.012 nan 8.360 nan 0.000 0.452 27 V N -0.102 119.762 119.914 -0.085 0.000 2.379 27 V HA -0.177 3.944 4.120 0.002 0.000 0.245 27 V C 2.002 178.154 176.094 0.097 0.000 1.044 27 V CA 1.589 63.873 62.300 -0.027 0.000 1.036 27 V CB -0.776 31.028 31.823 -0.030 0.000 0.664 27 V HN 0.417 nan 8.190 nan 0.000 0.453 28 W N 0.361 121.600 121.300 -0.101 0.000 2.318 28 W HA -0.142 4.519 4.660 0.001 0.000 0.313 28 W C 2.689 179.073 176.519 -0.226 0.000 1.221 28 W CA 1.393 58.617 57.345 -0.201 0.000 1.266 28 W CB -1.401 27.870 29.460 -0.315 0.000 1.150 28 W HN 0.392 nan 8.180 nan 0.000 0.496 29 H N -0.816 118.276 119.070 0.037 0.000 2.457 29 H HA -0.125 4.432 4.556 0.002 0.000 0.294 29 H C 1.956 177.230 175.328 -0.089 0.000 1.064 29 H CA 1.846 57.863 56.048 -0.051 0.000 1.330 29 H CB -0.144 29.581 29.762 -0.062 0.000 1.395 29 H HN 0.196 nan 8.280 nan 0.000 0.541 30 Q N -0.077 119.699 119.800 -0.040 0.000 2.163 30 Q HA -0.077 4.264 4.340 0.002 0.000 0.198 30 Q C 1.567 177.379 176.000 -0.313 0.000 0.954 30 Q CA 1.185 56.840 55.803 -0.246 0.000 0.851 30 Q CB 0.271 28.728 28.738 -0.467 0.000 0.928 30 Q HN 0.496 nan 8.270 nan 0.000 0.459 31 H N -1.517 117.566 119.070 0.022 0.000 2.639 31 H HA 0.324 4.881 4.556 0.002 0.000 0.267 31 H C 0.061 175.378 175.328 -0.018 0.000 0.958 31 H CA 0.244 56.292 56.048 -0.000 0.000 1.221 31 H CB 0.787 30.549 29.762 -0.001 0.000 1.446 31 H HN 0.167 nan 8.280 nan 0.000 0.512 32 L N 0.358 121.611 121.223 0.051 0.000 2.286 32 L HA 0.291 4.632 4.340 0.002 0.000 0.265 32 L C -0.177 176.661 176.870 -0.054 0.000 1.012 32 L CA -1.048 53.786 54.840 -0.009 0.000 0.818 32 L CB 1.676 43.699 42.059 -0.061 0.000 1.337 32 L HN -0.152 nan 8.230 nan 0.000 0.438 33 D N 1.645 122.012 120.400 -0.055 0.000 2.485 33 D HA 0.365 5.006 4.640 0.002 0.000 0.221 33 D C -0.778 175.480 176.300 -0.070 0.000 1.112 33 D CA -0.179 53.790 54.000 -0.052 0.000 0.911 33 D CB 0.324 41.109 40.800 -0.026 0.000 1.019 33 D HN 0.250 nan 8.370 nan 0.000 0.516 34 L N 2.309 123.461 121.223 -0.119 0.000 2.326 34 L HA 0.409 4.750 4.340 0.002 0.000 0.278 34 L C 0.467 177.340 176.870 0.005 0.000 1.092 34 L CA -0.407 54.354 54.840 -0.132 0.000 0.810 34 L CB 1.309 43.139 42.059 -0.380 0.000 1.153 34 L HN 0.235 nan 8.230 nan 0.000 0.439 35 S N 2.747 118.494 115.700 0.077 0.000 2.600 35 S HA 0.581 5.052 4.470 0.002 0.000 0.300 35 S C -2.546 172.152 174.600 0.164 0.000 1.087 35 S CA -1.241 57.027 58.200 0.114 0.000 0.965 35 S CB 2.102 65.350 63.200 0.080 0.000 1.089 35 S HN 0.403 nan 8.310 nan 0.000 0.496 36 P HA 0.152 nan 4.420 nan 0.000 0.271 36 P C -1.476 175.695 177.300 -0.215 0.000 1.218 36 P CA -0.094 62.929 63.100 -0.128 0.000 0.780 36 P CB 0.176 31.740 31.700 -0.227 0.000 0.901 37 Y N 2.437 122.484 120.300 -0.422 0.000 2.341 37 Y HA 0.324 4.875 4.550 0.001 0.000 0.338 37 Y C -0.071 175.551 175.900 -0.462 0.000 0.965 37 Y CA -0.629 57.274 58.100 -0.328 0.000 1.108 37 Y CB 1.105 39.463 38.460 -0.170 0.000 1.180 37 Y HN 0.380 nan 8.280 nan 0.000 0.458 38 H N 7.470 126.289 119.070 -0.418 0.000 2.517 38 H HA 0.353 4.910 4.556 0.001 0.000 0.317 38 H C -0.702 174.486 175.328 -0.233 0.000 1.080 38 H CA -0.391 55.517 56.048 -0.233 0.000 1.301 38 H CB 1.444 31.091 29.762 -0.192 0.000 1.425 38 H HN 0.673 nan 8.280 nan 0.000 0.471 39 L N 4.232 125.468 121.223 0.023 0.000 2.360 39 L HA 0.307 4.648 4.340 0.002 0.000 0.271 39 L C -1.746 175.127 176.870 0.005 0.000 1.057 39 L CA -2.103 52.740 54.840 0.005 0.000 0.803 39 L CB 0.250 42.309 42.059 -0.000 0.000 1.207 39 L HN 0.394 nan 8.230 nan 0.000 0.445 40 P HA -0.107 nan 4.420 nan 0.000 0.261 40 P C 0.417 177.727 177.300 0.018 0.000 1.165 40 P CA 0.268 63.358 63.100 -0.017 0.000 0.759 40 P CB 0.609 32.286 31.700 -0.038 0.000 0.772 41 A N 4.406 127.240 122.820 0.023 0.000 1.929 41 A HA -0.324 3.997 4.320 0.002 0.000 0.221 41 A C 1.903 179.530 177.584 0.071 0.000 1.211 41 A CA 2.167 54.232 52.037 0.046 0.000 0.657 41 A CB -1.120 17.898 19.000 0.030 0.000 0.827 41 A HN 0.689 nan 8.150 nan 0.000 0.462 42 E N -1.025 119.211 120.200 0.061 0.000 2.333 42 E HA -0.071 4.280 4.350 0.002 0.000 0.198 42 E C 1.395 178.066 176.600 0.118 0.000 1.007 42 E CA 0.893 57.343 56.400 0.083 0.000 0.845 42 E CB -0.143 29.598 29.700 0.068 0.000 0.766 42 E HN 0.694 nan 8.360 nan 0.000 0.507 43 L N -1.362 119.927 121.223 0.110 0.000 2.731 43 L HA 0.211 4.552 4.340 0.002 0.000 0.240 43 L C 2.160 179.135 176.870 0.176 0.000 1.120 43 L CA -0.003 54.927 54.840 0.149 0.000 0.913 43 L CB 0.431 42.536 42.059 0.077 0.000 1.213 43 L HN 0.111 nan 8.230 nan 0.000 0.515 44 G N -0.184 108.714 108.800 0.163 0.000 2.432 44 G HA2 -0.256 3.705 3.960 0.002 0.000 0.219 44 G HA3 -0.256 3.705 3.960 0.002 0.000 0.219 44 G C 0.020 175.094 174.900 0.290 0.000 1.135 44 G CA 0.709 45.925 45.100 0.193 0.000 0.767 44 G HN 0.271 nan 8.290 nan 0.000 0.550 45 Y N -0.429 119.945 120.300 0.124 0.000 2.362 45 Y HA 0.525 5.075 4.550 0.001 0.000 0.326 45 Y C -1.317 174.657 175.900 0.123 0.000 1.083 45 Y CA -1.123 57.049 58.100 0.121 0.000 1.073 45 Y CB 1.893 40.409 38.460 0.093 0.000 1.211 45 Y HN -0.073 nan 8.280 nan 0.000 0.433 46 V N 5.875 125.633 119.914 -0.260 0.000 2.588 46 V HA 0.486 4.607 4.120 0.002 0.000 0.304 46 V C -0.913 175.058 176.094 -0.205 0.000 1.042 46 V CA -0.868 61.361 62.300 -0.117 0.000 0.877 46 V CB 1.917 33.759 31.823 0.031 0.000 0.996 46 V HN 0.731 nan 8.190 nan 0.000 0.425 47 E N 2.310 122.468 120.200 -0.070 0.000 2.222 47 E HA 0.776 5.127 4.350 0.002 0.000 0.267 47 E C 0.031 176.703 176.600 0.120 0.000 0.884 47 E CA -0.451 55.937 56.400 -0.019 0.000 0.764 47 E CB 2.702 32.404 29.700 0.002 0.000 1.169 47 E HN 0.883 nan 8.360 nan 0.000 0.413 48 G N 1.686 110.517 108.800 0.051 0.000 2.731 48 G HA2 0.543 4.504 3.960 0.002 0.000 0.309 48 G HA3 0.543 4.504 3.960 0.002 0.000 0.309 48 G C -1.197 173.604 174.900 -0.166 0.000 1.273 48 G CA -0.616 44.451 45.100 -0.056 0.000 0.798 48 G HN 0.203 nan 8.290 nan 0.000 0.509 49 R N -1.002 119.333 120.500 -0.275 0.000 2.698 49 R HA 0.688 5.029 4.340 0.002 0.000 0.275 49 R C -2.094 174.053 176.300 -0.255 0.000 1.001 49 R CA -0.753 55.227 56.100 -0.201 0.000 0.896 49 R CB 2.075 32.294 30.300 -0.136 0.000 1.218 49 R HN 0.516 nan 8.270 nan 0.000 0.462 50 L N 2.406 123.519 121.223 -0.184 0.000 2.596 50 L HA 0.261 4.602 4.340 0.002 0.000 0.265 50 L C -0.450 176.353 176.870 -0.112 0.000 0.962 50 L CA 0.146 54.882 54.840 -0.173 0.000 0.891 50 L CB 1.082 43.027 42.059 -0.190 0.000 1.248 50 L HN 0.694 nan 8.230 nan 0.000 0.410 51 E N 3.693 123.835 120.200 -0.096 0.000 2.476 51 E HA -0.269 4.081 4.350 0.002 0.000 0.251 51 E C 1.049 177.614 176.600 -0.058 0.000 1.130 51 E CA 1.052 57.411 56.400 -0.067 0.000 0.736 51 E CB -1.659 28.006 29.700 -0.057 0.000 1.298 51 E HN 1.323 nan 8.360 nan 0.000 0.400 52 G N -0.511 108.251 108.800 -0.063 0.000 2.267 52 G HA2 -0.347 3.614 3.960 0.002 0.000 0.257 52 G HA3 -0.347 3.614 3.960 0.002 0.000 0.257 52 G C 0.162 175.033 174.900 -0.049 0.000 0.998 52 G CA 0.683 45.753 45.100 -0.050 0.000 0.620 52 G HN 0.318 nan 8.290 nan 0.000 0.529 53 E N 0.926 121.092 120.200 -0.056 0.000 2.331 53 E HA 0.332 4.683 4.350 0.002 0.000 0.272 53 E C 0.426 176.989 176.600 -0.062 0.000 1.036 53 E CA -0.504 55.866 56.400 -0.050 0.000 0.864 53 E CB 1.288 30.960 29.700 -0.047 0.000 1.035 53 E HN 0.445 nan 8.360 nan 0.000 0.408 54 K N 2.531 122.905 120.400 -0.044 0.000 2.412 54 K HA 0.140 4.461 4.320 0.002 0.000 0.281 54 K C -0.499 176.065 176.600 -0.060 0.000 1.027 54 K CA -0.184 56.076 56.287 -0.045 0.000 0.989 54 K CB 0.358 32.848 32.500 -0.017 0.000 0.935 54 K HN 0.372 nan 8.250 nan 0.000 0.475 55 L N 3.947 125.118 121.223 -0.087 0.000 2.296 55 L HA 0.457 4.798 4.340 0.002 0.000 0.286 55 L C -1.278 175.547 176.870 -0.075 0.000 1.023 55 L CA -0.070 54.712 54.840 -0.096 0.000 0.812 55 L CB 1.869 43.823 42.059 -0.175 0.000 1.223 55 L HN 0.682 nan 8.230 nan 0.000 0.421 56 T N 5.931 120.445 114.554 -0.067 0.000 2.886 56 T HA 0.609 4.959 4.350 0.002 0.000 0.292 56 T C -0.559 174.089 174.700 -0.086 0.000 1.012 56 T CA -0.299 61.728 62.100 -0.122 0.000 0.982 56 T CB 1.470 70.285 68.868 -0.088 0.000 1.018 56 T HN 0.414 nan 8.240 nan 0.000 0.451 57 I N 2.258 122.746 120.570 -0.136 0.000 2.466 57 I HA 0.437 4.608 4.170 0.002 0.000 0.289 57 I C -0.210 175.905 176.117 -0.004 0.000 1.026 57 I CA -0.732 60.563 61.300 -0.007 0.000 1.078 57 I CB 2.194 40.242 38.000 0.080 0.000 1.249 57 I HN 0.607 nan 8.210 nan 0.000 0.429 58 E N 6.823 127.099 120.200 0.127 0.000 2.191 58 E HA 0.378 4.729 4.350 0.002 0.000 0.263 58 E C -1.395 175.357 176.600 0.255 0.000 0.881 58 E CA -0.691 55.852 56.400 0.238 0.000 0.757 58 E CB 1.354 31.236 29.700 0.304 0.000 1.147 58 E HN 0.516 nan 8.360 nan 0.000 0.414 59 N N 3.779 122.647 118.700 0.281 0.000 2.372 59 N HA 0.379 5.120 4.740 0.002 0.000 0.291 59 N C -1.096 174.560 175.510 0.244 0.000 1.024 59 N CA -0.481 52.761 53.050 0.320 0.000 0.873 59 N CB 1.881 40.565 38.487 0.328 0.000 1.206 59 N HN 0.465 nan 8.380 nan 0.000 0.486 60 R N 1.316 121.978 120.500 0.271 0.000 2.532 60 R HA 0.572 4.913 4.340 0.002 0.000 0.297 60 R C -1.488 174.889 176.300 0.128 0.000 0.984 60 R CA -0.431 55.751 56.100 0.137 0.000 0.884 60 R CB 1.035 31.443 30.300 0.179 0.000 1.182 60 R HN 0.566 nan 8.270 nan 0.000 0.442 61 C N 3.304 122.514 119.300 -0.150 0.000 2.712 61 C HA 0.682 5.143 4.460 0.002 0.000 0.308 61 C C -1.280 173.449 174.990 -0.434 0.000 1.201 61 C CA -0.778 58.151 59.018 -0.149 0.000 1.554 61 C CB 1.102 28.817 27.740 -0.041 0.000 2.117 61 C HN 0.809 nan 8.230 nan 0.000 0.480 62 Y N 0.528 120.802 120.300 -0.044 0.000 2.677 62 Y HA 0.660 5.211 4.550 0.002 0.000 0.334 62 Y C -0.153 175.689 175.900 -0.097 0.000 1.154 62 Y CA -0.858 57.198 58.100 -0.074 0.000 1.070 62 Y CB 1.380 39.733 38.460 -0.179 0.000 1.294 62 Y HN 0.705 nan 8.280 nan 0.000 0.475 63 Q N -0.240 119.654 119.800 0.157 0.000 2.501 63 Q HA 0.824 5.165 4.340 0.002 0.000 0.288 63 Q C -1.411 174.625 176.000 0.060 0.000 1.051 63 Q CA -1.095 54.772 55.803 0.106 0.000 0.788 63 Q CB 3.011 31.867 28.738 0.197 0.000 1.469 63 Q HN 0.733 nan 8.270 nan 0.000 0.416 64 T N -3.748 110.844 114.554 0.063 0.000 2.838 64 T HA 0.488 4.839 4.350 0.002 0.000 0.292 64 T C -2.339 172.357 174.700 -0.008 0.000 1.113 64 T CA -1.771 60.342 62.100 0.021 0.000 1.008 64 T CB 1.392 70.278 68.868 0.030 0.000 1.259 64 T HN 0.337 nan 8.240 nan 0.000 0.520 65 P HA -0.024 nan 4.420 nan 0.000 0.219 65 P C 1.020 178.200 177.300 -0.200 0.000 1.146 65 P CA 1.143 64.203 63.100 -0.067 0.000 0.808 65 P CB 0.065 31.724 31.700 -0.070 0.000 0.779 66 Q N -2.513 117.031 119.800 -0.427 0.000 2.392 66 Q HA 0.189 4.530 4.340 0.002 0.000 0.219 66 Q C 0.045 175.573 176.000 -0.787 0.000 0.895 66 Q CA 0.441 55.697 55.803 -0.911 0.000 0.929 66 Q CB 0.066 28.069 28.738 -1.224 0.000 1.077 66 Q HN 0.232 nan 8.270 nan 0.000 0.532 67 F N -0.118 119.746 119.950 -0.144 0.000 2.426 67 F HA 0.393 4.921 4.527 0.003 0.000 0.348 67 F C 1.195 176.984 175.800 -0.018 0.000 1.124 67 F CA -0.940 57.014 58.000 -0.076 0.000 1.008 67 F CB 1.225 40.133 39.000 -0.153 0.000 1.139 67 F HN -0.163 nan 8.300 nan 0.000 0.452 68 R N 2.130 122.743 120.500 0.189 0.000 2.096 68 R HA -0.032 4.309 4.340 0.002 0.000 0.235 68 R C -0.027 176.300 176.300 0.044 0.000 1.127 68 R CA 1.430 57.612 56.100 0.137 0.000 0.968 68 R CB 0.214 30.585 30.300 0.118 0.000 0.861 68 R HN 0.659 nan 8.270 nan 0.000 0.440 69 K N -0.146 120.267 120.400 0.021 0.000 2.570 69 K HA 0.214 4.535 4.320 0.002 0.000 0.256 69 K C -1.825 174.767 176.600 -0.013 0.000 0.939 69 K CA -0.403 55.732 56.287 -0.253 0.000 0.833 69 K CB 1.471 33.642 32.500 -0.548 0.000 1.318 69 K HN -0.046 nan 8.250 nan 0.000 0.433 70 M N 4.271 123.780 119.600 -0.152 0.000 2.093 70 M HA 0.255 4.736 4.480 0.002 0.000 0.297 70 M C -1.136 175.207 176.300 0.072 0.000 0.938 70 M CA -0.601 54.556 55.300 -0.238 0.000 0.920 70 M CB 1.711 33.779 32.600 -0.887 0.000 1.517 70 M HN 0.498 nan 8.290 nan 0.000 0.427 71 H N 3.748 122.923 119.070 0.175 0.000 2.539 71 H HA 0.589 5.146 4.556 0.001 0.000 0.332 71 H C -2.001 173.549 175.328 0.370 0.000 1.031 71 H CA -0.972 55.216 56.048 0.234 0.000 1.206 71 H CB 1.592 31.468 29.762 0.190 0.000 1.446 71 H HN 0.597 nan 8.280 nan 0.000 0.496 72 L N 5.451 126.879 121.223 0.341 0.000 2.319 72 L HA 0.324 4.665 4.340 0.002 0.000 0.281 72 L C -0.753 176.148 176.870 0.052 0.000 1.005 72 L CA -0.282 54.646 54.840 0.146 0.000 0.828 72 L CB 1.557 43.765 42.059 0.248 0.000 1.227 72 L HN 0.744 nan 8.230 nan 0.000 0.415 73 E N 5.332 125.495 120.200 -0.063 0.000 2.187 73 E HA 0.577 4.928 4.350 0.002 0.000 0.268 73 E C -1.782 174.893 176.600 0.126 0.000 0.896 73 E CA -0.654 55.789 56.400 0.072 0.000 0.766 73 E CB 1.322 31.060 29.700 0.064 0.000 1.142 73 E HN 0.685 nan 8.360 nan 0.000 0.408 74 L N 2.923 124.234 121.223 0.147 0.000 2.365 74 L HA 0.818 5.159 4.340 0.002 0.000 0.273 74 L C -0.638 176.303 176.870 0.118 0.000 1.000 74 L CA -0.788 54.128 54.840 0.127 0.000 0.819 74 L CB 1.950 44.084 42.059 0.125 0.000 1.284 74 L HN 0.624 nan 8.230 nan 0.000 0.418 75 A N 3.183 126.061 122.820 0.096 0.000 2.539 75 A HA 0.828 5.149 4.320 0.002 0.000 0.296 75 A C -1.339 176.275 177.584 0.051 0.000 1.073 75 A CA -0.650 51.429 52.037 0.069 0.000 0.700 75 A CB 2.326 21.366 19.000 0.067 0.000 1.296 75 A HN 0.635 nan 8.150 nan 0.000 0.405 76 K N 1.099 121.516 120.400 0.029 0.000 2.513 76 K HA 0.610 4.931 4.320 0.002 0.000 0.251 76 K C -2.022 174.575 176.600 -0.005 0.000 0.939 76 K CA -0.443 55.856 56.287 0.021 0.000 0.793 76 K CB 2.274 34.794 32.500 0.033 0.000 1.241 76 K HN 0.480 nan 8.250 nan 0.000 0.431 77 V N 3.997 123.904 119.914 -0.010 0.000 2.349 77 V HA 0.359 4.480 4.120 0.002 0.000 0.284 77 V C 1.027 177.109 176.094 -0.019 0.000 1.014 77 V CA 0.042 62.324 62.300 -0.031 0.000 0.826 77 V CB 0.536 32.332 31.823 -0.045 0.000 1.009 77 V HN 1.145 nan 8.190 nan 0.000 0.431 78 G N 4.585 113.374 108.800 -0.019 0.000 2.685 78 G HA2 -0.378 3.583 3.960 0.002 0.000 0.357 78 G HA3 -0.378 3.583 3.960 0.002 0.000 0.357 78 G C 0.772 175.673 174.900 0.003 0.000 1.272 78 G CA 1.139 46.234 45.100 -0.009 0.000 0.972 78 G HN 0.677 nan 8.290 nan 0.000 0.550 79 N N 0.255 118.957 118.700 0.003 0.000 2.282 79 N HA 0.299 5.040 4.740 0.002 0.000 0.240 79 N C 1.902 177.418 175.510 0.010 0.000 1.182 79 N CA 0.016 53.073 53.050 0.012 0.000 0.874 79 N CB 0.139 38.635 38.487 0.014 0.000 1.126 79 N HN 0.512 nan 8.380 nan 0.000 0.516 80 M N -0.137 119.464 119.600 0.001 0.000 2.476 80 M HA 0.105 4.586 4.480 0.002 0.000 0.262 80 M C -0.410 175.891 176.300 0.002 0.000 1.111 80 M CA 0.635 55.934 55.300 -0.001 0.000 1.127 80 M CB 0.602 33.195 32.600 -0.011 0.000 1.376 80 M HN -0.012 nan 8.290 nan 0.000 0.465 81 L N 0.246 121.471 121.223 0.005 0.000 2.543 81 L HA 0.454 4.794 4.340 0.002 0.000 0.265 81 L C -2.052 174.830 176.870 0.019 0.000 0.945 81 L CA -0.314 54.531 54.840 0.008 0.000 0.869 81 L CB 1.793 43.852 42.059 -0.000 0.000 1.294 81 L HN -0.190 nan 8.230 nan 0.000 0.405 82 D N 5.021 125.436 120.400 0.026 0.000 2.498 82 D HA 0.670 5.310 4.640 0.002 0.000 0.247 82 D C -0.865 175.458 176.300 0.039 0.000 1.070 82 D CA 0.211 54.235 54.000 0.041 0.000 0.842 82 D CB 2.463 43.299 40.800 0.059 0.000 1.361 82 D HN 0.437 nan 8.370 nan 0.000 0.484 83 I N 1.957 122.561 120.570 0.057 0.000 2.569 83 I HA 0.356 4.527 4.170 0.002 0.000 0.290 83 I C -0.962 175.211 176.117 0.093 0.000 1.088 83 I CA -0.848 60.496 61.300 0.073 0.000 1.047 83 I CB 2.656 40.705 38.000 0.082 0.000 1.237 83 I HN 0.074 nan 8.210 nan 0.000 0.421 84 L N 6.222 127.505 121.223 0.100 0.000 2.341 84 L HA 0.603 4.944 4.340 0.002 0.000 0.278 84 L C -1.310 175.654 176.870 0.157 0.000 1.005 84 L CA -0.365 54.544 54.840 0.115 0.000 0.818 84 L CB 1.451 43.566 42.059 0.093 0.000 1.259 84 L HN 0.677 nan 8.230 nan 0.000 0.418 85 H N 4.168 123.261 119.070 0.038 0.000 2.679 85 H HA 0.570 5.127 4.556 0.002 0.000 0.360 85 H C -1.689 173.634 175.328 -0.008 0.000 1.105 85 H CA -0.533 55.531 56.048 0.027 0.000 1.196 85 H CB 1.838 31.613 29.762 0.021 0.000 1.636 85 H HN 0.795 nan 8.280 nan 0.000 0.531 86 C N 6.146 125.110 119.300 -0.559 0.000 2.551 86 C HA 0.748 5.208 4.460 0.002 0.000 0.332 86 C C -1.583 173.228 174.990 -0.298 0.000 1.139 86 C CA -0.264 58.596 59.018 -0.264 0.000 1.328 86 C CB -0.061 27.725 27.740 0.077 0.000 1.903 86 C HN 0.691 nan 8.230 nan 0.000 0.459 87 V N 7.029 126.881 119.914 -0.105 0.000 2.789 87 V HA 0.578 4.699 4.120 0.002 0.000 0.311 87 V C -0.376 175.745 176.094 0.044 0.000 1.073 87 V CA -0.410 61.849 62.300 -0.069 0.000 0.921 87 V CB 2.076 33.788 31.823 -0.186 0.000 1.009 87 V HN 0.909 nan 8.190 nan 0.000 0.426 88 M N 4.662 124.262 119.600 -0.001 0.000 2.167 88 M HA 0.571 5.052 4.480 0.002 0.000 0.333 88 M C -1.561 174.719 176.300 -0.034 0.000 1.030 88 M CA -0.093 55.188 55.300 -0.032 0.000 0.963 88 M CB 1.452 33.969 32.600 -0.139 0.000 1.589 88 M HN 0.458 nan 8.290 nan 0.000 0.431 89 F N 4.254 124.318 119.950 0.191 0.000 2.361 89 F HA 0.475 5.003 4.527 0.001 0.000 0.364 89 F C -2.121 173.867 175.800 0.313 0.000 1.117 89 F CA -2.318 55.804 58.000 0.203 0.000 1.071 89 F CB 0.524 39.589 39.000 0.110 0.000 1.188 89 F HN 0.290 nan 8.300 nan 0.000 0.464 90 P HA 0.134 nan 4.420 nan 0.000 0.272 90 P C -0.311 177.081 177.300 0.153 0.000 1.230 90 P CA -0.466 62.730 63.100 0.160 0.000 0.788 90 P CB 0.618 32.350 31.700 0.054 0.000 0.949 91 R N 3.038 123.593 120.500 0.091 0.000 2.537 91 R HA 0.077 4.418 4.340 0.002 0.000 0.280 91 R C -1.333 175.056 176.300 0.148 0.000 1.058 91 R CA -1.056 55.136 56.100 0.154 0.000 1.057 91 R CB -0.276 30.147 30.300 0.205 0.000 0.973 91 R HN 0.435 nan 8.270 nan 0.000 0.438 92 P HA -0.076 nan 4.420 nan 0.000 0.234 92 P C -0.036 177.256 177.300 -0.012 0.000 1.167 92 P CA 0.906 64.044 63.100 0.062 0.000 0.763 92 P CB 0.318 32.057 31.700 0.066 0.000 0.835 93 E N -1.258 118.886 120.200 -0.094 0.000 2.409 93 E HA -0.079 4.272 4.350 0.002 0.000 0.198 93 E C -0.067 176.243 176.600 -0.483 0.000 1.024 93 E CA 0.751 56.962 56.400 -0.316 0.000 0.861 93 E CB -0.651 28.759 29.700 -0.483 0.000 0.788 93 E HN 0.442 nan 8.360 nan 0.000 0.521 94 Y N -0.182 120.090 120.300 -0.047 0.000 2.352 94 Y HA 0.252 4.801 4.550 -0.001 0.000 0.339 94 Y C 0.135 176.015 175.900 -0.032 0.000 0.992 94 Y CA -1.429 56.633 58.100 -0.062 0.000 1.100 94 Y CB 1.201 39.575 38.460 -0.142 0.000 1.192 94 Y HN -0.250 nan 8.280 nan 0.000 0.458 95 D N 4.187 124.662 120.400 0.125 0.000 2.608 95 D HA 0.243 4.884 4.640 0.002 0.000 0.224 95 D C -1.146 175.192 176.300 0.064 0.000 1.123 95 D CA 0.424 54.484 54.000 0.100 0.000 1.030 95 D CB -0.527 40.342 40.800 0.115 0.000 1.093 95 D HN 0.440 nan 8.370 nan 0.000 0.497 96 L N 2.967 124.213 121.223 0.037 0.000 2.381 96 L HA 0.557 4.898 4.340 0.002 0.000 0.268 96 L C -2.012 174.824 176.870 -0.058 0.000 0.997 96 L CA -2.034 52.822 54.840 0.027 0.000 0.818 96 L CB 2.447 44.570 42.059 0.107 0.000 1.310 96 L HN 0.088 nan 8.230 nan 0.000 0.416 97 P HA 0.175 nan 4.420 nan 0.000 0.277 97 P C -1.254 175.954 177.300 -0.155 0.000 1.276 97 P CA -0.487 62.448 63.100 -0.274 0.000 0.788 97 P CB 0.623 32.045 31.700 -0.462 0.000 1.114 98 M N 0.709 120.129 119.600 -0.300 0.000 2.080 98 M HA 0.271 4.752 4.480 0.002 0.000 0.350 98 M C -0.171 175.965 176.300 -0.273 0.000 1.173 98 M CA -0.534 54.559 55.300 -0.344 0.000 1.052 98 M CB -0.531 31.554 32.600 -0.859 0.000 1.577 98 M HN 0.282 nan 8.290 nan 0.000 0.455 99 F N 2.378 122.155 119.950 -0.288 0.000 2.443 99 F HA 0.621 5.149 4.527 0.002 0.000 0.353 99 F C 0.315 176.064 175.800 -0.084 0.000 1.101 99 F CA 0.197 58.071 58.000 -0.209 0.000 1.226 99 F CB 0.899 39.825 39.000 -0.122 0.000 1.140 99 F HN 0.616 nan 8.300 nan 0.000 0.557 100 G N 3.832 112.074 108.800 -0.930 0.000 2.719 100 G HA2 0.570 4.531 3.960 0.002 0.000 0.298 100 G HA3 0.570 4.531 3.960 0.002 0.000 0.298 100 G C -1.980 172.468 174.900 -0.753 0.000 1.411 100 G CA -0.585 44.142 45.100 -0.621 0.000 0.991 100 G HN 1.147 nan 8.290 nan 0.000 0.509 101 C N 0.085 119.112 119.300 -0.455 0.000 3.086 101 C HA 0.914 5.375 4.460 0.002 0.000 0.311 101 C C -1.314 173.656 174.990 -0.033 0.000 1.260 101 C CA -1.158 57.753 59.018 -0.178 0.000 1.426 101 C CB 1.930 29.628 27.740 -0.071 0.000 1.826 101 C HN 0.681 nan 8.230 nan 0.000 0.474 102 D N 1.066 121.506 120.400 0.066 0.000 2.819 102 D HA 0.670 5.311 4.640 0.002 0.000 0.232 102 D C -1.567 174.783 176.300 0.084 0.000 1.160 102 D CA -0.136 53.926 54.000 0.104 0.000 0.858 102 D CB 2.443 43.328 40.800 0.141 0.000 1.610 102 D HN 0.492 nan 8.370 nan 0.000 0.481 103 L N 1.722 122.988 121.223 0.071 0.000 2.410 103 L HA 0.453 4.794 4.340 0.002 0.000 0.270 103 L C -1.052 175.823 176.870 0.009 0.000 0.983 103 L CA -0.762 54.079 54.840 0.002 0.000 0.822 103 L CB 2.044 44.111 42.059 0.014 0.000 1.285 103 L HN 0.160 nan 8.230 nan 0.000 0.409 104 V N 3.414 123.312 119.914 -0.026 0.000 2.588 104 V HA 0.995 5.116 4.120 0.002 0.000 0.304 104 V C 0.230 176.286 176.094 -0.062 0.000 1.042 104 V CA -0.058 62.236 62.300 -0.011 0.000 0.877 104 V CB 1.164 33.001 31.823 0.023 0.000 0.996 104 V HN 0.890 nan 8.190 nan 0.000 0.425 105 G N 1.954 110.723 108.800 -0.053 0.000 2.772 105 G HA2 0.858 4.818 3.960 0.002 0.000 0.284 105 G HA3 0.858 4.818 3.960 0.002 0.000 0.284 105 G C -0.328 174.556 174.900 -0.027 0.000 1.217 105 G CA -0.235 44.816 45.100 -0.083 0.000 0.831 105 G HN 1.573 nan 8.290 nan 0.000 0.523 106 G N -1.521 107.275 108.800 -0.008 0.000 2.350 106 G HA2 0.519 4.480 3.960 0.002 0.000 0.274 106 G HA3 0.519 4.480 3.960 0.002 0.000 0.274 106 G C -0.091 174.837 174.900 0.045 0.000 1.621 106 G CA 0.231 45.347 45.100 0.027 0.000 0.935 106 G HN 1.459 nan 8.290 nan 0.000 0.694 107 R N -0.014 120.528 120.500 0.070 0.000 3.739 107 R HA -0.095 4.246 4.340 0.002 0.000 0.338 107 R C 1.604 177.958 176.300 0.090 0.000 1.151 107 R CA 1.939 58.076 56.100 0.061 0.000 0.873 107 R CB -1.442 28.878 30.300 0.033 0.000 1.455 107 R HN 2.750 nan 8.270 nan 0.000 0.502 108 G N -1.105 107.802 108.800 0.178 0.000 2.179 108 G HA2 -0.327 3.634 3.960 0.002 0.000 0.260 108 G HA3 -0.327 3.634 3.960 0.002 0.000 0.260 108 G C 0.001 175.088 174.900 0.311 0.000 0.977 108 G CA 0.711 45.937 45.100 0.210 0.000 0.641 108 G HN 0.265 nan 8.290 nan 0.000 0.533 109 Q N -0.667 119.237 119.800 0.174 0.000 2.297 109 Q HA 0.783 5.124 4.340 0.002 0.000 0.269 109 Q C -0.252 175.644 176.000 -0.174 0.000 1.051 109 Q CA -0.651 55.174 55.803 0.037 0.000 0.869 109 Q CB 2.045 30.788 28.738 0.007 0.000 1.346 109 Q HN 0.367 nan 8.270 nan 0.000 0.457 110 I N 0.746 121.183 120.570 -0.221 0.000 2.418 110 I HA 0.094 4.265 4.170 0.002 0.000 0.287 110 I C 0.954 176.975 176.117 -0.159 0.000 1.008 110 I CA -0.037 61.107 61.300 -0.259 0.000 1.104 110 I CB 1.794 39.587 38.000 -0.345 0.000 1.264 110 I HN 0.689 nan 8.210 nan 0.000 0.438 111 S N 4.351 119.978 115.700 -0.122 0.000 2.478 111 S HA 0.409 4.879 4.470 0.002 0.000 0.222 111 S C 0.641 175.177 174.600 -0.106 0.000 1.008 111 S CA 0.216 58.359 58.200 -0.094 0.000 0.928 111 S CB 0.353 63.519 63.200 -0.056 0.000 0.781 111 S HN 0.656 nan 8.310 nan 0.000 0.518 112 A N 0.275 123.032 122.820 -0.104 0.000 2.488 112 A HA 0.821 5.142 4.320 0.002 0.000 0.295 112 A C -0.828 176.683 177.584 -0.123 0.000 1.045 112 A CA -0.236 51.765 52.037 -0.060 0.000 0.703 112 A CB 1.319 20.375 19.000 0.092 0.000 1.271 112 A HN 1.018 nan 8.150 nan 0.000 0.400 113 A N 2.241 124.939 122.820 -0.203 0.000 2.375 113 A HA 0.786 5.106 4.320 0.002 0.000 0.295 113 A C -0.964 176.527 177.584 -0.154 0.000 1.066 113 A CA -0.276 51.487 52.037 -0.457 0.000 0.722 113 A CB 0.722 18.951 19.000 -1.286 0.000 1.206 113 A HN 1.656 nan 8.150 nan 0.000 0.435 114 I N 1.652 122.250 120.570 0.047 0.000 2.647 114 I HA 0.835 5.006 4.170 0.002 0.000 0.295 114 I C -0.524 175.698 176.117 0.176 0.000 1.078 114 I CA -0.621 60.726 61.300 0.079 0.000 1.048 114 I CB 2.045 39.862 38.000 -0.304 0.000 1.239 114 I HN 0.917 nan 8.210 nan 0.000 0.421 115 A N 4.914 127.803 122.820 0.116 0.000 2.459 115 A HA 0.723 5.044 4.320 0.002 0.000 0.296 115 A C -1.817 175.839 177.584 0.120 0.000 1.039 115 A CA -0.395 51.672 52.037 0.050 0.000 0.698 115 A CB 1.654 20.652 19.000 -0.004 0.000 1.261 115 A HN 0.693 nan 8.150 nan 0.000 0.405 116 D N 0.597 120.979 120.400 -0.029 0.000 2.609 116 D HA 0.542 5.183 4.640 0.002 0.000 0.239 116 D C -1.538 174.649 176.300 -0.188 0.000 1.229 116 D CA -0.298 53.688 54.000 -0.023 0.000 0.808 116 D CB 1.477 42.316 40.800 0.065 0.000 1.448 116 D HN 0.372 nan 8.370 nan 0.000 0.433 117 L N 2.214 123.277 121.223 -0.266 0.000 2.321 117 L HA 0.433 4.774 4.340 0.002 0.000 0.272 117 L C -0.309 176.455 176.870 -0.176 0.000 1.050 117 L CA -0.474 54.205 54.840 -0.269 0.000 0.893 117 L CB 1.188 43.034 42.059 -0.355 0.000 1.272 117 L HN 0.207 nan 8.230 nan 0.000 0.435 118 S N 4.370 119.982 115.700 -0.147 0.000 2.545 118 S HA 0.348 4.819 4.470 0.002 0.000 0.275 118 S C -2.240 172.240 174.600 -0.200 0.000 1.299 118 S CA -1.053 57.095 58.200 -0.086 0.000 1.048 118 S CB 0.798 63.997 63.200 -0.001 0.000 0.938 118 S HN 0.324 nan 8.310 nan 0.000 0.496 119 P HA 0.083 nan 4.420 nan 0.000 0.271 119 P C 0.688 177.838 177.300 -0.250 0.000 1.218 119 P CA -0.389 62.570 63.100 -0.236 0.000 0.780 119 P CB 0.560 32.161 31.700 -0.165 0.000 0.901 120 V N -0.854 118.838 119.914 -0.370 0.000 3.577 120 V HA 0.165 4.286 4.120 0.002 0.000 0.294 120 V C 0.281 176.275 176.094 -0.167 0.000 1.317 120 V CA 0.158 62.314 62.300 -0.240 0.000 1.169 120 V CB -2.120 29.618 31.823 -0.141 0.000 1.011 120 V HN 0.459 nan 8.190 nan 0.000 0.426 121 H N -1.311 117.748 119.070 -0.017 0.000 2.621 121 H HA 0.602 5.159 4.556 0.001 0.000 0.360 121 H C 0.353 175.679 175.328 -0.002 0.000 1.163 121 H CA -1.102 54.943 56.048 -0.005 0.000 1.194 121 H CB 2.002 31.760 29.762 -0.007 0.000 1.649 121 H HN -0.033 nan 8.280 nan 0.000 0.532 122 L N 1.252 122.557 121.223 0.136 0.000 2.201 122 L HA -0.146 4.195 4.340 0.002 0.000 0.212 122 L C 1.882 178.786 176.870 0.056 0.000 1.105 122 L CA 1.389 56.271 54.840 0.070 0.000 0.775 122 L CB -0.568 41.523 42.059 0.053 0.000 0.913 122 L HN 0.793 nan 8.230 nan 0.000 0.440 123 D N -0.267 120.178 120.400 0.075 0.000 2.309 123 D HA -0.234 4.407 4.640 0.002 0.000 0.212 123 D C 0.968 177.298 176.300 0.051 0.000 0.968 123 D CA 0.493 54.526 54.000 0.056 0.000 0.882 123 D CB -0.180 40.656 40.800 0.060 0.000 0.918 123 D HN 0.353 nan 8.370 nan 0.000 0.503 124 R N -1.109 119.426 120.500 0.058 0.000 3.908 124 R HA -0.118 4.223 4.340 0.002 0.000 0.381 124 R C -0.204 176.111 176.300 0.025 0.000 1.135 124 R CA 0.983 57.095 56.100 0.020 0.000 0.990 124 R CB -3.171 27.131 30.300 0.003 0.000 1.557 124 R HN 0.537 nan 8.270 nan 0.000 0.535 125 T N -0.851 113.749 114.554 0.077 0.000 2.897 125 T HA 0.599 4.950 4.350 0.002 0.000 0.294 125 T C 0.728 175.448 174.700 0.033 0.000 1.004 125 T CA -0.751 61.404 62.100 0.092 0.000 1.106 125 T CB 1.515 70.472 68.868 0.148 0.000 0.949 125 T HN 0.169 nan 8.240 nan 0.000 0.520 126 L N 2.820 124.061 121.223 0.031 0.000 2.416 126 L HA 0.489 4.830 4.340 0.002 0.000 0.262 126 L C -1.976 174.922 176.870 0.046 0.000 1.093 126 L CA -2.784 52.028 54.840 -0.048 0.000 0.801 126 L CB 0.640 42.689 42.059 -0.018 0.000 1.191 126 L HN 0.464 nan 8.230 nan 0.000 0.459 127 P HA 0.035 nan 4.420 nan 0.000 0.269 127 P C -0.149 177.265 177.300 0.190 0.000 1.217 127 P CA -0.207 62.980 63.100 0.144 0.000 0.783 127 P CB 0.540 32.358 31.700 0.198 0.000 0.898 128 E N 0.648 120.938 120.200 0.150 0.000 2.070 128 E HA -0.226 4.125 4.350 0.002 0.000 0.197 128 E C 1.915 178.585 176.600 0.117 0.000 1.004 128 E CA 2.328 58.800 56.400 0.121 0.000 0.805 128 E CB -1.222 28.530 29.700 0.086 0.000 0.744 128 E HN 0.543 nan 8.360 nan 0.000 0.451 129 S N -0.324 115.446 115.700 0.118 0.000 2.400 129 S HA -0.213 4.258 4.470 0.002 0.000 0.232 129 S C 1.984 176.581 174.600 -0.006 0.000 1.025 129 S CA 1.018 59.242 58.200 0.039 0.000 0.993 129 S CB -0.657 62.545 63.200 0.002 0.000 0.808 129 S HN 0.256 nan 8.310 nan 0.000 0.478 130 Y N 2.832 123.119 120.300 -0.022 0.000 2.163 130 Y HA -0.001 4.549 4.550 0.001 0.000 0.288 130 Y C 2.738 178.558 175.900 -0.133 0.000 1.136 130 Y CA 1.140 59.191 58.100 -0.082 0.000 1.147 130 Y CB -0.744 37.671 38.460 -0.075 0.000 0.987 130 Y HN 0.228 nan 8.280 nan 0.000 0.509 131 N N -0.101 118.678 118.700 0.132 0.000 2.036 131 N HA -0.187 4.554 4.740 0.002 0.000 0.195 131 N C 1.912 177.457 175.510 0.059 0.000 1.037 131 N CA 1.930 55.057 53.050 0.128 0.000 0.855 131 N CB -0.733 37.872 38.487 0.197 0.000 1.033 131 N HN 0.283 nan 8.380 nan 0.000 0.423 132 S N 1.169 116.895 115.700 0.042 0.000 2.356 132 S HA -0.077 4.394 4.470 0.002 0.000 0.223 132 S C 2.200 176.788 174.600 -0.019 0.000 1.032 132 S CA 1.254 59.467 58.200 0.022 0.000 1.005 132 S CB -0.480 62.728 63.200 0.014 0.000 0.867 132 S HN 0.522 nan 8.310 nan 0.000 0.449 133 A N 1.594 124.373 122.820 -0.068 0.000 1.902 133 A HA 0.056 4.377 4.320 0.002 0.000 0.217 133 A C 2.178 179.697 177.584 -0.108 0.000 1.181 133 A CA 1.144 53.125 52.037 -0.094 0.000 0.623 133 A CB -0.753 18.159 19.000 -0.147 0.000 0.818 133 A HN 0.450 nan 8.150 nan 0.000 0.443 134 L N -0.059 121.028 121.223 -0.228 0.000 2.156 134 L HA -0.119 4.222 4.340 0.002 0.000 0.208 134 L C 2.848 179.636 176.870 -0.136 0.000 1.095 134 L CA 1.624 56.243 54.840 -0.367 0.000 0.770 134 L CB -0.700 40.658 42.059 -1.169 0.000 0.914 134 L HN 0.637 nan 8.230 nan 0.000 0.439 135 T N -5.174 109.379 114.554 -0.002 0.000 2.942 135 T HA -0.064 4.287 4.350 0.002 0.000 0.265 135 T C 2.020 176.781 174.700 0.101 0.000 1.062 135 T CA 0.987 63.189 62.100 0.171 0.000 1.139 135 T CB -0.116 68.876 68.868 0.208 0.000 0.883 135 T HN 0.068 nan 8.240 nan 0.000 0.468 136 S N 0.904 116.633 115.700 0.048 0.000 2.419 136 S HA 0.189 4.660 4.470 0.002 0.000 0.233 136 S C 0.866 175.489 174.600 0.039 0.000 1.016 136 S CA 0.201 58.422 58.200 0.035 0.000 0.974 136 S CB -0.723 62.483 63.200 0.011 0.000 0.786 136 S HN 0.478 nan 8.310 nan 0.000 0.492 137 L N 2.746 123.996 121.223 0.045 0.000 2.514 137 L HA 0.027 4.368 4.340 0.002 0.000 0.280 137 L C 0.437 177.346 176.870 0.065 0.000 1.223 137 L CA -0.365 54.507 54.840 0.053 0.000 0.864 137 L CB 0.013 42.117 42.059 0.076 0.000 1.118 137 L HN 0.203 nan 8.230 nan 0.000 0.494 138 N N 1.571 120.298 118.700 0.045 0.000 2.411 138 N HA -0.001 4.740 4.740 0.002 0.000 0.261 138 N C -0.080 175.468 175.510 0.063 0.000 1.248 138 N CA 0.074 53.150 53.050 0.042 0.000 0.885 138 N CB 0.458 38.957 38.487 0.019 0.000 1.062 138 N HN 0.570 nan 8.380 nan 0.000 0.471 139 T N 0.531 115.128 114.554 0.072 0.000 2.870 139 T HA 0.285 4.636 4.350 0.002 0.000 0.300 139 T C 0.747 175.487 174.700 0.067 0.000 0.989 139 T CA -0.548 61.609 62.100 0.094 0.000 1.139 139 T CB 0.702 69.625 68.868 0.092 0.000 0.920 139 T HN 0.217 nan 8.240 nan 0.000 0.537 140 L N 2.799 124.083 121.223 0.102 0.000 2.322 140 L HA 0.407 4.748 4.340 0.002 0.000 0.279 140 L C 0.607 177.487 176.870 0.016 0.000 1.036 140 L CA -0.974 53.885 54.840 0.031 0.000 0.807 140 L CB 1.269 43.384 42.059 0.092 0.000 1.226 140 L HN 0.644 nan 8.230 nan 0.000 0.433 141 N N 2.526 121.137 118.700 -0.148 0.000 3.083 141 N HA 0.235 4.976 4.740 0.002 0.000 0.260 141 N C -1.065 174.324 175.510 -0.201 0.000 1.163 141 N CA -0.173 52.809 53.050 -0.112 0.000 1.060 141 N CB -0.229 38.198 38.487 -0.099 0.000 1.345 141 N HN 0.220 nan 8.380 nan 0.000 0.515 142 F N 0.378 120.338 119.950 0.017 0.000 2.410 142 F HA 0.137 4.665 4.527 0.001 0.000 0.348 142 F C 2.007 177.801 175.800 -0.010 0.000 1.106 142 F CA -0.349 57.655 58.000 0.007 0.000 1.163 142 F CB 1.262 40.271 39.000 0.015 0.000 1.129 142 F HN 0.339 nan 8.300 nan 0.000 0.516 143 S N 1.668 117.450 115.700 0.137 0.000 2.406 143 S HA -0.118 4.353 4.470 0.002 0.000 0.224 143 S C 0.956 175.586 174.600 0.049 0.000 1.030 143 S CA 0.333 58.570 58.200 0.062 0.000 0.958 143 S CB -0.213 63.002 63.200 0.025 0.000 0.811 143 S HN 0.671 nan 8.310 nan 0.000 0.489 144 Q N 3.042 122.876 119.800 0.057 0.000 2.842 144 Q HA 0.445 4.786 4.340 0.002 0.000 0.323 144 Q C -2.747 173.217 176.000 -0.061 0.000 1.111 144 Q CA -2.691 53.104 55.803 -0.014 0.000 1.047 144 Q CB 1.052 29.770 28.738 -0.033 0.000 1.280 144 Q HN 0.335 nan 8.270 nan 0.000 0.475 145 P HA 0.169 nan 4.420 nan 0.000 0.274 145 P C -0.797 176.365 177.300 -0.231 0.000 1.246 145 P CA -0.223 62.801 63.100 -0.126 0.000 0.795 145 P CB 1.126 32.801 31.700 -0.042 0.000 1.006 146 R N -0.199 120.074 120.500 -0.377 0.000 2.807 146 R HA 0.376 4.716 4.340 0.002 0.000 0.276 146 R C -0.185 175.950 176.300 -0.276 0.000 0.979 146 R CA -0.801 54.988 56.100 -0.519 0.000 0.928 146 R CB 1.836 31.393 30.300 -1.240 0.000 1.191 146 R HN 0.490 nan 8.270 nan 0.000 0.471 147 E N 2.078 122.194 120.200 -0.139 0.000 2.259 147 E HA 0.176 4.527 4.350 0.002 0.000 0.281 147 E C -0.576 176.109 176.600 0.142 0.000 1.027 147 E CA -0.436 55.968 56.400 0.006 0.000 0.838 147 E CB 0.845 30.539 29.700 -0.010 0.000 1.066 147 E HN 0.301 nan 8.360 nan 0.000 0.401 148 L N 6.406 127.709 121.223 0.132 0.000 2.456 148 L HA 0.204 4.545 4.340 0.002 0.000 0.272 148 L C -1.641 175.192 176.870 -0.061 0.000 1.189 148 L CA -1.554 53.303 54.840 0.028 0.000 0.846 148 L CB -0.084 41.941 42.059 -0.056 0.000 1.111 148 L HN 0.482 nan 8.230 nan 0.000 0.475 149 P HA 0.038 nan 4.420 nan 0.000 0.272 149 P C 0.066 177.219 177.300 -0.245 0.000 1.240 149 P CA -0.356 62.623 63.100 -0.203 0.000 0.791 149 P CB 0.775 32.291 31.700 -0.305 0.000 0.978 150 E N 0.357 120.519 120.200 -0.064 0.000 2.338 150 E HA -0.101 4.250 4.350 0.002 0.000 0.197 150 E C 1.312 177.928 176.600 0.027 0.000 1.007 150 E CA 0.630 57.023 56.400 -0.012 0.000 0.849 150 E CB -0.141 29.584 29.700 0.042 0.000 0.774 150 E HN 0.618 nan 8.360 nan 0.000 0.506 151 W N -0.750 120.546 121.300 -0.006 0.000 3.077 151 W HA 0.170 4.831 4.660 0.001 0.000 0.245 151 W C 0.723 177.192 176.519 -0.084 0.000 1.316 151 W CA 0.557 57.871 57.345 -0.051 0.000 1.537 151 W CB -0.371 29.049 29.460 -0.066 0.000 1.131 151 W HN -0.078 nan 8.180 nan 0.000 0.695 152 G N 2.469 110.991 108.800 -0.463 0.000 3.518 152 G HA2 -0.128 3.833 3.960 0.002 0.000 0.273 152 G HA3 -0.128 3.833 3.960 0.002 0.000 0.273 152 G C 0.884 175.693 174.900 -0.150 0.000 1.199 152 G CA -0.102 44.749 45.100 -0.416 0.000 0.899 152 G HN 0.269 nan 8.290 nan 0.000 0.533 153 N N 0.948 119.566 118.700 -0.137 0.000 2.461 153 N HA -0.059 4.682 4.740 0.002 0.000 0.188 153 N C 1.812 177.244 175.510 -0.130 0.000 1.134 153 N CA 0.282 53.283 53.050 -0.082 0.000 0.878 153 N CB -0.350 38.113 38.487 -0.041 0.000 0.972 153 N HN 0.601 nan 8.380 nan 0.000 0.456 154 I N -4.182 116.210 120.570 -0.296 0.000 3.111 154 I HA 0.218 4.389 4.170 0.002 0.000 0.272 154 I C -0.217 175.671 176.117 -0.381 0.000 1.268 154 I CA -0.069 61.023 61.300 -0.346 0.000 1.467 154 I CB -0.373 37.352 38.000 -0.459 0.000 1.087 154 I HN -0.238 nan 8.210 nan 0.000 0.467 155 F N 2.040 121.960 119.950 -0.050 0.000 2.371 155 F HA 0.392 4.920 4.527 0.001 0.000 0.329 155 F C 1.395 177.163 175.800 -0.055 0.000 1.107 155 F CA -0.812 57.155 58.000 -0.055 0.000 1.137 155 F CB 1.027 39.957 39.000 -0.117 0.000 1.214 155 F HN 0.015 nan 8.300 nan 0.000 0.536 156 S N 0.029 115.825 115.700 0.160 0.000 2.661 156 S HA 0.114 4.585 4.470 0.002 0.000 0.265 156 S C 0.582 175.182 174.600 -0.000 0.000 1.225 156 S CA -0.734 57.502 58.200 0.061 0.000 0.986 156 S CB 0.784 64.044 63.200 0.101 0.000 1.008 156 S HN 0.604 nan 8.310 nan 0.000 0.565 157 D N -0.000 120.304 120.400 -0.159 0.000 2.310 157 D HA 0.034 4.675 4.640 0.002 0.000 0.212 157 D C 0.892 176.967 176.300 -0.375 0.000 0.965 157 D CA 0.956 54.768 54.000 -0.314 0.000 0.879 157 D CB -0.340 40.175 40.800 -0.474 0.000 0.921 157 D HN 0.617 nan 8.370 nan 0.000 0.510 158 F N 0.320 120.293 119.950 0.037 0.000 2.765 158 F HA 0.104 4.632 4.527 0.002 0.000 0.302 158 F C 1.430 177.317 175.800 0.146 0.000 1.111 158 F CA -0.599 57.451 58.000 0.084 0.000 1.359 158 F CB -0.152 38.857 39.000 0.014 0.000 1.097 158 F HN -0.136 nan 8.300 nan 0.000 0.577 159 C N 2.674 122.088 119.300 0.191 0.000 2.563 159 C HA 0.213 4.674 4.460 0.002 0.000 0.411 159 C C 0.423 175.493 174.990 0.133 0.000 1.386 159 C CA -0.610 58.488 59.018 0.133 0.000 1.703 159 C CB -1.247 26.489 27.740 -0.007 0.000 2.596 159 C HN 0.286 nan 8.230 nan 0.000 0.605 160 I N 6.602 127.258 120.570 0.144 0.000 2.378 160 I HA 0.443 4.614 4.170 0.002 0.000 0.291 160 I C -0.511 175.666 176.117 0.099 0.000 0.992 160 I CA -0.210 61.142 61.300 0.088 0.000 1.154 160 I CB 1.275 39.311 38.000 0.060 0.000 1.315 160 I HN 0.562 nan 8.210 nan 0.000 0.448 161 F N 8.687 128.528 119.950 -0.182 0.000 2.745 161 F HA 0.620 5.148 4.527 0.002 0.000 0.343 161 F C -0.883 174.773 175.800 -0.239 0.000 1.196 161 F CA -0.977 56.893 58.000 -0.217 0.000 1.021 161 F CB 1.161 40.020 39.000 -0.234 0.000 1.297 161 F HN 0.138 nan 8.300 nan 0.000 0.486 162 V N 3.281 123.034 119.914 -0.268 0.000 3.130 162 V HA 0.689 4.810 4.120 0.002 0.000 0.310 162 V C -1.313 174.563 176.094 -0.364 0.000 1.158 162 V CA -1.168 60.897 62.300 -0.392 0.000 1.029 162 V CB 2.216 33.761 31.823 -0.463 0.000 1.057 162 V HN 0.736 nan 8.190 nan 0.000 0.436 163 R N 2.232 122.567 120.500 -0.275 0.000 2.239 163 R HA 0.543 4.884 4.340 0.002 0.000 0.332 163 R C -2.785 173.450 176.300 -0.108 0.000 0.988 163 R CA -1.981 54.000 56.100 -0.199 0.000 0.859 163 R CB 1.707 31.903 30.300 -0.173 0.000 1.148 163 R HN 0.637 nan 8.270 nan 0.000 0.482 164 P HA 0.045 nan 4.420 nan 0.000 0.271 164 P C 0.007 177.308 177.300 0.002 0.000 1.226 164 P CA 0.046 63.148 63.100 0.005 0.000 0.765 164 P CB 1.475 33.163 31.700 -0.020 0.000 0.835 165 S N 1.131 116.849 115.700 0.030 0.000 2.441 165 S HA 0.052 4.523 4.470 0.002 0.000 0.224 165 S C 0.846 175.458 174.600 0.019 0.000 1.043 165 S CA 0.229 58.437 58.200 0.013 0.000 0.948 165 S CB -0.413 62.793 63.200 0.011 0.000 0.810 165 S HN 0.531 nan 8.310 nan 0.000 0.504 166 S N 1.444 117.161 115.700 0.028 0.000 2.726 166 S HA 0.602 5.073 4.470 0.002 0.000 0.308 166 S C -2.670 171.956 174.600 0.043 0.000 1.115 166 S CA -1.549 56.666 58.200 0.026 0.000 0.965 166 S CB 1.089 64.295 63.200 0.011 0.000 1.145 166 S HN -0.034 nan 8.310 nan 0.000 0.532 167 P HA 0.057 nan 4.420 nan 0.000 0.226 167 P C 0.729 178.056 177.300 0.045 0.000 1.153 167 P CA 0.795 63.927 63.100 0.054 0.000 0.777 167 P CB 0.010 31.734 31.700 0.040 0.000 0.794 168 E N 0.097 120.311 120.200 0.022 0.000 2.072 168 E HA -0.169 4.182 4.350 0.002 0.000 0.191 168 E C 1.903 178.506 176.600 0.005 0.000 0.985 168 E CA 0.983 57.384 56.400 0.002 0.000 0.801 168 E CB -0.356 29.328 29.700 -0.025 0.000 0.750 168 E HN 0.404 nan 8.360 nan 0.000 0.452 169 E N 0.715 120.930 120.200 0.026 0.000 2.106 169 E HA -0.177 4.174 4.350 0.002 0.000 0.192 169 E C 1.970 178.708 176.600 0.231 0.000 0.984 169 E CA 0.730 57.182 56.400 0.085 0.000 0.806 169 E CB -0.003 29.779 29.700 0.136 0.000 0.750 169 E HN 0.311 nan 8.360 nan 0.000 0.458 170 E N 0.704 121.002 120.200 0.164 0.000 2.085 170 E HA -0.202 4.149 4.350 0.002 0.000 0.194 170 E C 2.028 178.755 176.600 0.212 0.000 0.994 170 E CA 1.088 57.599 56.400 0.184 0.000 0.801 170 E CB -0.093 29.689 29.700 0.136 0.000 0.743 170 E HN 0.201 nan 8.360 nan 0.000 0.453 171 A N 0.570 123.471 122.820 0.135 0.000 1.929 171 A HA -0.132 4.189 4.320 0.002 0.000 0.216 171 A C 2.092 179.733 177.584 0.095 0.000 1.176 171 A CA 1.032 53.127 52.037 0.096 0.000 0.628 171 A CB -0.333 18.696 19.000 0.048 0.000 0.816 171 A HN 0.131 nan 8.150 nan 0.000 0.444 172 M N -1.995 117.666 119.600 0.103 0.000 2.117 172 M HA -0.085 4.396 4.480 0.002 0.000 0.262 172 M C 2.034 178.483 176.300 0.249 0.000 1.065 172 M CA 1.824 57.178 55.300 0.089 0.000 1.114 172 M CB -0.355 32.187 32.600 -0.096 0.000 1.361 172 M HN 0.571 nan 8.290 nan 0.000 0.408 173 F N 0.645 120.753 119.950 0.263 0.000 2.102 173 F HA -0.220 4.308 4.527 0.002 0.000 0.298 173 F C 1.964 177.789 175.800 0.042 0.000 1.105 173 F CA 1.499 59.612 58.000 0.188 0.000 1.239 173 F CB -0.383 38.688 39.000 0.119 0.000 0.991 173 F HN 0.013 nan 8.300 nan 0.000 0.474 174 L N 0.611 121.898 121.223 0.108 0.000 2.042 174 L HA -0.002 4.339 4.340 0.002 0.000 0.210 174 L C 2.413 179.211 176.870 -0.119 0.000 1.076 174 L CA 2.243 57.069 54.840 -0.023 0.000 0.749 174 L CB -1.441 40.669 42.059 0.085 0.000 0.893 174 L HN 0.211 nan 8.230 nan 0.000 0.432 175 G N -0.933 107.824 108.800 -0.072 0.000 2.418 175 G HA2 -0.329 3.632 3.960 0.002 0.000 0.217 175 G HA3 -0.329 3.632 3.960 0.002 0.000 0.217 175 G C 1.728 176.530 174.900 -0.164 0.000 1.158 175 G CA 0.815 45.864 45.100 -0.086 0.000 0.771 175 G HN 0.351 nan 8.290 nan 0.000 0.545 176 R N 0.387 120.737 120.500 -0.250 0.000 2.073 176 R HA 0.067 4.408 4.340 0.002 0.000 0.229 176 R C 2.601 178.506 176.300 -0.658 0.000 1.120 176 R CA 1.218 57.059 56.100 -0.432 0.000 0.967 176 R CB -1.030 29.013 30.300 -0.428 0.000 0.862 176 R HN 0.201 nan 8.270 nan 0.000 0.436 177 V N 1.236 120.777 119.914 -0.623 0.000 2.332 177 V HA -0.254 3.867 4.120 0.002 0.000 0.248 177 V C 2.572 178.579 176.094 -0.145 0.000 1.055 177 V CA 2.294 64.359 62.300 -0.393 0.000 1.038 177 V CB -0.615 30.994 31.823 -0.358 0.000 0.651 177 V HN 0.393 nan 8.190 nan 0.000 0.450 178 R N 0.136 120.538 120.500 -0.162 0.000 2.073 178 R HA -0.213 4.128 4.340 0.002 0.000 0.234 178 R C 2.280 178.552 176.300 -0.047 0.000 1.134 178 R CA 2.081 58.125 56.100 -0.093 0.000 0.952 178 R CB -0.256 29.994 30.300 -0.083 0.000 0.850 178 R HN 0.618 nan 8.270 nan 0.000 0.433 179 E N -0.421 119.739 120.200 -0.065 0.000 2.118 179 E HA -0.193 4.158 4.350 0.002 0.000 0.195 179 E C 1.840 178.535 176.600 0.158 0.000 0.992 179 E CA 1.242 57.646 56.400 0.007 0.000 0.804 179 E CB -0.126 29.561 29.700 -0.021 0.000 0.741 179 E HN 0.284 nan 8.360 nan 0.000 0.458 180 F N 0.642 120.588 119.950 -0.006 0.000 2.134 180 F HA -0.127 4.401 4.527 0.002 0.000 0.299 180 F C 2.124 177.936 175.800 0.020 0.000 1.097 180 F CA 0.894 58.925 58.000 0.053 0.000 1.264 180 F CB -0.812 38.305 39.000 0.195 0.000 1.001 180 F HN 0.033 nan 8.300 nan 0.000 0.479 181 L N -0.499 120.790 121.223 0.110 0.000 2.093 181 L HA -0.224 4.117 4.340 0.002 0.000 0.208 181 L C 2.530 179.400 176.870 -0.000 0.000 1.085 181 L CA 1.137 55.918 54.840 -0.098 0.000 0.755 181 L CB -0.557 41.358 42.059 -0.240 0.000 0.904 181 L HN 0.179 nan 8.230 nan 0.000 0.435 182 Q N -0.843 118.957 119.800 -0.001 0.000 2.079 182 Q HA -0.160 4.181 4.340 0.002 0.000 0.200 182 Q C 2.333 178.270 176.000 -0.105 0.000 0.974 182 Q CA 1.374 57.136 55.803 -0.069 0.000 0.840 182 Q CB -0.283 28.421 28.738 -0.058 0.000 0.898 182 Q HN 0.390 nan 8.270 nan 0.000 0.430 183 V N 0.548 120.431 119.914 -0.051 0.000 2.427 183 V HA -0.231 3.889 4.120 0.002 0.000 0.248 183 V C 2.182 178.173 176.094 -0.172 0.000 1.051 183 V CA 1.997 64.209 62.300 -0.147 0.000 1.048 183 V CB -0.632 31.104 31.823 -0.144 0.000 0.666 183 V HN 0.363 nan 8.190 nan 0.000 0.456 184 H N -0.522 118.495 119.070 -0.089 0.000 2.389 184 H HA -0.146 4.411 4.556 0.002 0.000 0.299 184 H C 2.258 177.629 175.328 0.072 0.000 1.081 184 H CA 1.929 58.029 56.048 0.087 0.000 1.345 184 H CB -0.557 29.306 29.762 0.168 0.000 1.393 184 H HN 0.422 nan 8.280 nan 0.000 0.520 185 C N 0.379 119.667 119.300 -0.020 0.000 2.429 185 C HA -0.127 4.334 4.460 0.002 0.000 0.277 185 C C 2.691 177.608 174.990 -0.122 0.000 1.262 185 C CA 1.128 60.100 59.018 -0.076 0.000 1.733 185 C CB -0.797 26.910 27.740 -0.055 0.000 2.010 185 C HN 0.665 nan 8.230 nan 0.000 0.483 186 Q N 0.491 120.183 119.800 -0.181 0.000 2.096 186 Q HA -0.090 4.251 4.340 0.002 0.000 0.204 186 Q C 2.496 178.409 176.000 -0.146 0.000 0.982 186 Q CA 1.852 57.548 55.803 -0.179 0.000 0.850 186 Q CB -0.522 28.092 28.738 -0.206 0.000 0.901 186 Q HN 0.788 nan 8.270 nan 0.000 0.422 187 G N 0.875 109.568 108.800 -0.177 0.000 2.476 187 G HA2 -0.314 3.647 3.960 0.002 0.000 0.218 187 G HA3 -0.314 3.647 3.960 0.002 0.000 0.218 187 G C 1.504 176.402 174.900 -0.003 0.000 1.164 187 G CA 1.055 46.106 45.100 -0.082 0.000 0.768 187 G HN 0.447 nan 8.290 nan 0.000 0.560 188 A N 0.488 123.269 122.820 -0.065 0.000 1.902 188 A HA 0.079 4.400 4.320 0.002 0.000 0.217 188 A C 2.404 179.877 177.584 -0.185 0.000 1.181 188 A CA 1.342 53.266 52.037 -0.188 0.000 0.623 188 A CB -0.328 18.559 19.000 -0.187 0.000 0.818 188 A HN 0.388 nan 8.150 nan 0.000 0.443 189 I N -0.561 119.939 120.570 -0.116 0.000 2.546 189 I HA -0.165 4.006 4.170 0.002 0.000 0.255 189 I C 2.589 178.666 176.117 -0.066 0.000 1.163 189 I CA 0.888 62.132 61.300 -0.093 0.000 1.457 189 I CB -0.028 37.933 38.000 -0.065 0.000 1.092 189 I HN 0.337 nan 8.210 nan 0.000 0.434 190 A N 0.612 123.401 122.820 -0.052 0.000 2.178 190 A HA 0.430 4.751 4.320 0.002 0.000 0.211 190 A C 1.355 178.948 177.584 0.015 0.000 1.157 190 A CA 0.304 52.330 52.037 -0.019 0.000 0.780 190 A CB -0.351 18.637 19.000 -0.021 0.000 0.828 190 A HN 0.261 nan 8.150 nan 0.000 0.476 191 A N 0.377 123.208 122.820 0.018 0.000 2.401 191 A HA 0.566 4.886 4.320 0.002 0.000 0.259 191 A C 0.342 178.036 177.584 0.183 0.000 1.103 191 A CA -0.078 52.023 52.037 0.106 0.000 0.789 191 A CB 0.146 19.223 19.000 0.129 0.000 1.035 191 A HN 0.311 nan 8.150 nan 0.000 0.491 192 S N 2.847 118.647 115.700 0.166 0.000 2.549 192 S HA 0.607 5.078 4.470 0.002 0.000 0.297 192 S C -2.584 172.032 174.600 0.027 0.000 1.115 192 S CA -1.003 57.276 58.200 0.131 0.000 1.059 192 S CB 1.086 64.316 63.200 0.051 0.000 1.046 192 S HN 0.614 nan 8.310 nan 0.000 0.506 193 P HA 0.144 nan 4.420 nan 0.000 0.268 193 P C -0.309 176.863 177.300 -0.214 0.000 1.208 193 P CA -0.432 62.392 63.100 -0.459 0.000 0.777 193 P CB 0.280 31.725 31.700 -0.425 0.000 0.875 194 V N -0.674 119.115 119.914 -0.208 0.000 3.211 194 V HA 0.621 4.742 4.120 0.002 0.000 0.319 194 V C 0.384 176.420 176.094 -0.097 0.000 1.096 194 V CA -0.794 61.441 62.300 -0.108 0.000 1.029 194 V CB 0.989 32.769 31.823 -0.072 0.000 1.137 194 V HN 0.658 nan 8.190 nan 0.000 0.453 195 S N 0.837 116.499 115.700 -0.064 0.000 2.580 195 S HA 0.372 4.843 4.470 0.002 0.000 0.266 195 S C 1.337 175.905 174.600 -0.054 0.000 1.354 195 S CA 0.130 58.298 58.200 -0.053 0.000 1.008 195 S CB 0.743 63.919 63.200 -0.040 0.000 0.898 195 S HN 1.924 nan 8.310 nan 0.000 0.555 196 A N 0.615 123.408 122.820 -0.046 0.000 2.070 196 A HA -0.072 4.249 4.320 0.002 0.000 0.220 196 A C 2.177 179.740 177.584 -0.034 0.000 1.159 196 A CA 1.411 53.423 52.037 -0.041 0.000 0.656 196 A CB -0.829 18.151 19.000 -0.034 0.000 0.800 196 A HN 0.953 nan 8.150 nan 0.000 0.453 197 E N -0.620 119.561 120.200 -0.033 0.000 2.016 197 E HA -0.170 4.181 4.350 0.002 0.000 0.190 197 E C 2.009 178.591 176.600 -0.029 0.000 0.985 197 E CA 0.930 57.312 56.400 -0.030 0.000 0.802 197 E CB -0.177 29.505 29.700 -0.029 0.000 0.762 197 E HN 0.528 nan 8.360 nan 0.000 0.448 198 Q N 0.558 120.338 119.800 -0.033 0.000 2.226 198 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 198 Q C 2.022 178.013 176.000 -0.016 0.000 0.975 198 Q CA 1.221 57.008 55.803 -0.028 0.000 0.866 198 Q CB -0.162 28.558 28.738 -0.030 0.000 0.915 198 Q HN 0.233 nan 8.270 nan 0.000 0.440 199 K N -0.104 120.279 120.400 -0.027 0.000 2.155 199 K HA -0.111 4.210 4.320 0.002 0.000 0.203 199 K C 1.844 178.440 176.600 -0.005 0.000 1.052 199 K CA 0.698 56.972 56.287 -0.022 0.000 0.948 199 K CB 0.210 32.683 32.500 -0.045 0.000 0.728 199 K HN -0.065 nan 8.250 nan 0.000 0.448 200 Q N 1.135 120.927 119.800 -0.014 0.000 2.084 200 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 200 Q C 2.119 178.116 176.000 -0.006 0.000 0.978 200 Q CA 1.725 57.519 55.803 -0.016 0.000 0.844 200 Q CB -0.189 28.534 28.738 -0.025 0.000 0.898 200 Q HN 0.556 nan 8.270 nan 0.000 0.426 201 Q N -0.042 119.759 119.800 0.001 0.000 2.020 201 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 201 Q C 2.311 178.349 176.000 0.062 0.000 0.982 201 Q CA 1.090 56.905 55.803 0.020 0.000 0.838 201 Q CB -0.257 28.484 28.738 0.004 0.000 0.899 201 Q HN 0.347 nan 8.270 nan 0.000 0.423 202 I N 0.711 121.323 120.570 0.070 0.000 2.194 202 I HA -0.302 3.869 4.170 0.002 0.000 0.246 202 I C 2.297 178.472 176.117 0.097 0.000 1.093 202 I CA 0.826 62.184 61.300 0.095 0.000 1.355 202 I CB -0.219 37.827 38.000 0.076 0.000 1.046 202 I HN 0.172 nan 8.210 nan 0.000 0.413 203 L N 0.568 121.838 121.223 0.079 0.000 2.191 203 L HA -0.129 4.212 4.340 0.002 0.000 0.212 203 L C 2.464 179.408 176.870 0.123 0.000 1.103 203 L CA 1.866 56.772 54.840 0.110 0.000 0.769 203 L CB -0.637 41.458 42.059 0.060 0.000 0.908 203 L HN 0.205 nan 8.230 nan 0.000 0.438 204 A N -0.781 122.074 122.820 0.058 0.000 1.873 204 A HA -0.022 4.299 4.320 0.002 0.000 0.215 204 A C 2.353 180.015 177.584 0.129 0.000 1.186 204 A CA 1.354 53.425 52.037 0.058 0.000 0.616 204 A CB -1.479 17.534 19.000 0.022 0.000 0.823 204 A HN 0.464 nan 8.150 nan 0.000 0.442 205 G N -0.814 108.058 108.800 0.120 0.000 2.446 205 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 205 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 205 G C 1.628 176.614 174.900 0.143 0.000 1.168 205 G CA 1.042 46.211 45.100 0.115 0.000 0.771 205 G HN 0.620 nan 8.290 nan 0.000 0.551 206 Q N -0.715 119.184 119.800 0.164 0.000 2.084 206 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 206 Q C 2.366 178.523 176.000 0.262 0.000 0.978 206 Q CA 1.322 57.251 55.803 0.210 0.000 0.844 206 Q CB -0.201 28.669 28.738 0.220 0.000 0.898 206 Q HN 0.606 nan 8.270 nan 0.000 0.426 207 H N 0.551 119.702 119.070 0.134 0.000 2.352 207 H HA -0.112 4.444 4.556 0.001 0.000 0.299 207 H C 1.916 177.302 175.328 0.096 0.000 1.097 207 H CA 1.645 57.759 56.048 0.110 0.000 1.311 207 H CB -0.132 29.671 29.762 0.069 0.000 1.377 207 H HN 0.269 nan 8.280 nan 0.000 0.504 208 N N -0.554 118.270 118.700 0.205 0.000 2.120 208 N HA -0.226 4.514 4.740 0.002 0.000 0.188 208 N C 1.915 177.472 175.510 0.078 0.000 1.024 208 N CA 1.281 54.400 53.050 0.115 0.000 0.852 208 N CB -0.226 38.316 38.487 0.091 0.000 1.003 208 N HN 0.413 nan 8.380 nan 0.000 0.424 209 Y N 1.354 121.646 120.300 -0.013 0.000 2.145 209 Y HA -0.188 4.363 4.550 0.003 0.000 0.286 209 Y C 2.699 178.544 175.900 -0.090 0.000 1.145 209 Y CA 1.709 59.767 58.100 -0.070 0.000 1.148 209 Y CB -0.592 37.840 38.460 -0.046 0.000 0.981 209 Y HN 0.161 nan 8.280 nan 0.000 0.507 210 C N -0.030 119.342 119.300 0.120 0.000 2.457 210 C HA -0.125 4.336 4.460 0.002 0.000 0.278 210 C C 2.899 177.812 174.990 -0.129 0.000 1.309 210 C CA 1.406 60.456 59.018 0.053 0.000 1.735 210 C CB -1.274 26.609 27.740 0.237 0.000 1.992 210 C HN 0.739 nan 8.230 nan 0.000 0.493 211 S N 1.249 116.896 115.700 -0.089 0.000 2.368 211 S HA -0.147 4.324 4.470 0.002 0.000 0.224 211 S C 1.760 176.241 174.600 -0.199 0.000 1.029 211 S CA 0.989 59.124 58.200 -0.109 0.000 0.988 211 S CB -0.286 62.888 63.200 -0.042 0.000 0.838 211 S HN 0.534 nan 8.310 nan 0.000 0.462 212 K N 1.479 121.748 120.400 -0.218 0.000 2.063 212 K HA -0.009 4.312 4.320 0.002 0.000 0.208 212 K C 2.340 178.645 176.600 -0.491 0.000 1.048 212 K CA 1.126 57.257 56.287 -0.260 0.000 0.928 212 K CB -0.589 31.835 32.500 -0.126 0.000 0.713 212 K HN 0.409 nan 8.250 nan 0.000 0.442 213 Q N 0.988 120.397 119.800 -0.652 0.000 2.084 213 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 213 Q C 2.219 177.760 176.000 -0.765 0.000 0.978 213 Q CA 1.371 56.589 55.803 -0.975 0.000 0.844 213 Q CB -0.152 27.439 28.738 -1.910 0.000 0.898 213 Q HN 0.475 nan 8.270 nan 0.000 0.426 214 Q N 0.398 119.912 119.800 -0.477 0.000 2.050 214 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 214 Q C 2.106 177.972 176.000 -0.224 0.000 0.980 214 Q CA 1.236 56.938 55.803 -0.168 0.000 0.840 214 Q CB -0.070 28.628 28.738 -0.065 0.000 0.898 214 Q HN 0.418 nan 8.270 nan 0.000 0.424 215 Q N -0.317 119.301 119.800 -0.304 0.000 2.291 215 Q HA -0.101 4.240 4.340 0.002 0.000 0.206 215 Q C 1.028 176.764 176.000 -0.439 0.000 0.976 215 Q CA 0.952 56.571 55.803 -0.307 0.000 0.875 215 Q CB 0.272 28.837 28.738 -0.288 0.000 0.927 215 Q HN 0.353 nan 8.270 nan 0.000 0.450 216 N N -0.741 117.549 118.700 -0.683 0.000 2.166 216 N HA -0.029 4.712 4.740 0.002 0.000 0.222 216 N C -0.490 174.636 175.510 -0.640 0.000 1.282 216 N CA -0.020 52.440 53.050 -0.984 0.000 0.890 216 N CB 0.635 37.688 38.487 -2.389 0.000 1.114 216 N HN 0.103 nan 8.380 nan 0.000 0.494 217 D N 2.039 122.194 120.400 -0.408 0.000 2.525 217 D HA -0.022 4.619 4.640 0.002 0.000 0.235 217 D C 0.744 177.047 176.300 0.005 0.000 1.137 217 D CA 0.632 54.601 54.000 -0.051 0.000 0.868 217 D CB 1.033 41.922 40.800 0.148 0.000 1.180 217 D HN 0.015 nan 8.370 nan 0.000 0.465 218 K N 1.174 121.620 120.400 0.076 0.000 2.400 218 K HA -0.035 4.286 4.320 0.002 0.000 0.194 218 K C 1.806 178.448 176.600 0.070 0.000 1.033 218 K CA 0.548 56.876 56.287 0.068 0.000 1.021 218 K CB 0.184 32.741 32.500 0.095 0.000 0.808 218 K HN 0.567 nan 8.250 nan 0.000 0.505 219 T N -0.836 113.772 114.554 0.090 0.000 2.929 219 T HA -0.159 4.192 4.350 0.002 0.000 0.271 219 T C 1.856 176.605 174.700 0.082 0.000 1.085 219 T CA 0.674 62.824 62.100 0.083 0.000 1.125 219 T CB -0.083 68.839 68.868 0.091 0.000 0.874 219 T HN 0.170 nan 8.240 nan 0.000 0.494 220 R N 0.974 121.527 120.500 0.088 0.000 2.112 220 R HA -0.159 4.182 4.340 0.002 0.000 0.242 220 R C 2.778 179.119 176.300 0.068 0.000 1.137 220 R CA 1.860 58.015 56.100 0.091 0.000 0.944 220 R CB -0.323 30.013 30.300 0.061 0.000 0.857 220 R HN 0.402 nan 8.270 nan 0.000 0.435 221 R N -0.283 120.241 120.500 0.041 0.000 2.091 221 R HA -0.117 4.224 4.340 0.002 0.000 0.238 221 R C 2.220 178.524 176.300 0.006 0.000 1.136 221 R CA 1.772 57.886 56.100 0.022 0.000 0.959 221 R CB -0.198 30.111 30.300 0.016 0.000 0.856 221 R HN 0.149 nan 8.270 nan 0.000 0.437 222 V N 1.135 121.053 119.914 0.006 0.000 2.287 222 V HA -0.277 3.844 4.120 0.002 0.000 0.248 222 V C 2.272 178.336 176.094 -0.051 0.000 1.053 222 V CA 1.815 64.098 62.300 -0.027 0.000 1.027 222 V CB -0.427 31.387 31.823 -0.015 0.000 0.646 222 V HN 0.349 nan 8.190 nan 0.000 0.447 223 L N -0.537 120.694 121.223 0.015 0.000 2.093 223 L HA -0.155 4.186 4.340 0.002 0.000 0.208 223 L C 2.574 179.490 176.870 0.076 0.000 1.085 223 L CA 1.489 56.372 54.840 0.071 0.000 0.755 223 L CB -0.660 41.524 42.059 0.208 0.000 0.904 223 L HN 0.385 nan 8.230 nan 0.000 0.435 224 E N 0.392 120.636 120.200 0.074 0.000 2.085 224 E HA -0.227 4.123 4.350 0.002 0.000 0.194 224 E C 2.159 178.744 176.600 -0.024 0.000 0.994 224 E CA 1.144 57.581 56.400 0.062 0.000 0.801 224 E CB 0.013 29.744 29.700 0.052 0.000 0.743 224 E HN 0.402 nan 8.360 nan 0.000 0.453 225 K N 0.109 120.466 120.400 -0.072 0.000 2.211 225 K HA -0.072 4.249 4.320 0.002 0.000 0.203 225 K C 2.039 178.497 176.600 -0.237 0.000 1.050 225 K CA 0.915 57.129 56.287 -0.121 0.000 0.945 225 K CB 0.025 32.464 32.500 -0.103 0.000 0.732 225 K HN 0.049 nan 8.250 nan 0.000 0.451 226 A N -0.015 122.580 122.820 -0.375 0.000 1.903 226 A HA 0.029 4.350 4.320 0.002 0.000 0.213 226 A C 1.372 178.377 177.584 -0.966 0.000 1.185 226 A CA 0.953 52.512 52.037 -0.798 0.000 0.628 226 A CB -0.028 18.290 19.000 -1.136 0.000 0.830 226 A HN 0.260 nan 8.150 nan 0.000 0.446 227 F N -1.788 117.989 119.950 -0.288 0.000 2.915 227 F HA 0.450 4.978 4.527 0.002 0.000 0.347 227 F C 1.009 176.733 175.800 -0.126 0.000 1.104 227 F CA 0.358 58.130 58.000 -0.380 0.000 1.126 227 F CB 1.017 39.426 39.000 -0.984 0.000 1.145 227 F HN 0.483 nan 8.300 nan 0.000 0.541 228 G N 0.541 109.398 108.800 0.095 0.000 2.663 228 G HA2 -0.144 3.817 3.960 0.002 0.000 0.686 228 G HA3 -0.144 3.817 3.960 0.002 0.000 0.686 228 G C 0.231 175.238 174.900 0.179 0.000 1.288 228 G CA -0.599 44.573 45.100 0.120 0.000 0.836 228 G HN -0.159 nan 8.290 nan 0.000 0.584 229 V N 0.257 120.250 119.914 0.132 0.000 2.379 229 V HA -0.055 4.066 4.120 0.002 0.000 0.245 229 V C 2.572 178.755 176.094 0.147 0.000 1.044 229 V CA 2.867 65.240 62.300 0.122 0.000 1.036 229 V CB -0.625 31.243 31.823 0.075 0.000 0.664 229 V HN 0.749 nan 8.190 nan 0.000 0.453 230 D N -1.299 119.190 120.400 0.149 0.000 2.117 230 D HA -0.191 4.450 4.640 0.002 0.000 0.198 230 D C 1.673 178.076 176.300 0.173 0.000 0.982 230 D CA 1.147 55.225 54.000 0.131 0.000 0.828 230 D CB -0.267 40.593 40.800 0.100 0.000 0.967 230 D HN 0.592 nan 8.370 nan 0.000 0.464 231 W N 1.682 123.017 121.300 0.059 0.000 2.335 231 W HA -0.207 4.454 4.660 0.002 0.000 0.311 231 W C 2.367 178.943 176.519 0.094 0.000 1.213 231 W CA 2.324 59.704 57.345 0.058 0.000 1.274 231 W CB -0.172 29.323 29.460 0.057 0.000 1.148 231 W HN -0.031 nan 8.180 nan 0.000 0.498 232 A N -0.026 123.107 122.820 0.523 0.000 1.902 232 A HA -0.261 4.060 4.320 0.002 0.000 0.217 232 A C 1.753 179.453 177.584 0.194 0.000 1.181 232 A CA 2.132 54.403 52.037 0.390 0.000 0.623 232 A CB -1.070 18.111 19.000 0.302 0.000 0.818 232 A HN 0.425 nan 8.150 nan 0.000 0.443 233 E N 0.904 121.179 120.200 0.126 0.000 2.051 233 E HA -0.224 4.127 4.350 0.002 0.000 0.192 233 E C 1.936 178.540 176.600 0.006 0.000 0.991 233 E CA 1.740 58.177 56.400 0.061 0.000 0.799 233 E CB -0.473 29.253 29.700 0.044 0.000 0.748 233 E HN 0.636 nan 8.360 nan 0.000 0.449 234 N N -0.917 117.752 118.700 -0.051 0.000 2.149 234 N HA -0.229 4.511 4.740 0.002 0.000 0.188 234 N C 1.871 177.268 175.510 -0.188 0.000 1.019 234 N CA 1.422 54.387 53.050 -0.142 0.000 0.857 234 N CB -0.297 38.059 38.487 -0.218 0.000 0.997 234 N HN 0.334 nan 8.380 nan 0.000 0.426 235 Y N 0.894 120.980 120.300 -0.355 0.000 2.220 235 Y HA -0.019 4.532 4.550 0.002 0.000 0.291 235 Y C 2.535 178.343 175.900 -0.153 0.000 1.129 235 Y CA 1.260 59.144 58.100 -0.360 0.000 1.161 235 Y CB -0.094 38.102 38.460 -0.439 0.000 0.997 235 Y HN 0.015 nan 8.280 nan 0.000 0.522 236 M N -0.439 119.212 119.600 0.084 0.000 2.117 236 M HA -0.154 4.327 4.480 0.002 0.000 0.262 236 M C 2.136 178.453 176.300 0.030 0.000 1.065 236 M CA 2.185 57.543 55.300 0.096 0.000 1.114 236 M CB -1.615 31.071 32.600 0.142 0.000 1.361 236 M HN 0.461 nan 8.290 nan 0.000 0.408 237 T N -3.919 110.619 114.554 -0.027 0.000 3.057 237 T HA 0.030 4.381 4.350 0.002 0.000 0.254 237 T C 1.528 176.164 174.700 -0.106 0.000 1.094 237 T CA 1.230 63.306 62.100 -0.039 0.000 1.088 237 T CB -0.401 68.445 68.868 -0.037 0.000 0.934 237 T HN 0.452 nan 8.240 nan 0.000 0.497 238 T N -1.785 112.660 114.554 -0.181 0.000 2.959 238 T HA 0.357 4.708 4.350 0.002 0.000 0.254 238 T C 1.530 176.047 174.700 -0.306 0.000 1.003 238 T CA 0.129 62.101 62.100 -0.214 0.000 0.950 238 T CB 0.148 68.900 68.868 -0.194 0.000 1.090 238 T HN 0.184 nan 8.240 nan 0.000 0.503 239 V N 0.435 120.079 119.914 -0.450 0.000 2.911 239 V HA 0.401 4.521 4.120 0.002 0.000 0.237 239 V C 2.338 178.139 176.094 -0.489 0.000 1.156 239 V CA 0.278 62.224 62.300 -0.591 0.000 1.180 239 V CB -0.041 31.171 31.823 -1.019 0.000 0.932 239 V HN 0.299 nan 8.190 nan 0.000 0.483 240 L N -1.345 119.609 121.223 -0.448 0.000 2.145 240 L HA 0.170 4.510 4.340 0.002 0.000 0.201 240 L C 0.667 177.232 176.870 -0.509 0.000 1.075 240 L CA 1.503 56.073 54.840 -0.451 0.000 0.773 240 L CB 0.109 41.813 42.059 -0.593 0.000 0.936 240 L HN 0.312 nan 8.230 nan 0.000 0.451 241 F N 0.261 120.274 119.950 0.105 0.000 2.577 241 F HA 0.162 4.689 4.527 0.001 0.000 0.342 241 F C -0.226 175.573 175.800 -0.002 0.000 1.479 241 F CA -1.831 56.285 58.000 0.194 0.000 1.110 241 F CB 0.058 39.151 39.000 0.155 0.000 1.306 241 F HN 0.000 nan 8.300 nan 0.000 0.554 242 D N 1.163 121.514 120.400 -0.083 0.000 2.390 242 D HA 0.090 4.731 4.640 0.002 0.000 0.249 242 D C 0.285 176.491 176.300 -0.157 0.000 1.144 242 D CA -0.146 53.760 54.000 -0.156 0.000 0.880 242 D CB 1.372 42.027 40.800 -0.242 0.000 1.182 242 D HN 0.249 nan 8.370 nan 0.000 0.451 243 L N 2.965 124.099 121.223 -0.148 0.000 2.540 243 L HA 0.023 4.364 4.340 0.002 0.000 0.276 243 L C -0.792 175.989 176.870 -0.148 0.000 1.212 243 L CA -1.256 53.423 54.840 -0.267 0.000 0.893 243 L CB 0.147 41.965 42.059 -0.401 0.000 1.138 243 L HN 0.311 nan 8.230 nan 0.000 0.491 244 P HA -0.111 nan 4.420 nan 0.000 0.229 244 P C 0.160 177.498 177.300 0.063 0.000 1.150 244 P CA 1.233 64.357 63.100 0.040 0.000 0.765 244 P CB 0.373 32.162 31.700 0.148 0.000 0.783 245 E N 0.000 120.253 120.200 0.088 0.000 2.725 245 E HA 0.000 4.351 4.350 0.002 0.000 0.291 245 E CA 0.000 56.440 56.400 0.067 0.000 0.976 245 E CB 0.000 29.757 29.700 0.094 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440