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 2yzb_1_B DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.695 174.700 -0.008 0.000 1.109 11 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 11 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 12 K N 1.742 122.138 120.400 -0.008 0.000 2.213 12 K HA 0.822 5.141 4.320 -0.002 0.000 0.270 12 K C -0.441 176.153 176.600 -0.011 0.000 1.002 12 K CA -0.504 55.778 56.287 -0.009 0.000 0.868 12 K CB 1.334 33.829 32.500 -0.009 0.000 1.093 12 K HN 0.666 nan 8.250 nan 0.000 0.454 13 V N 2.093 122.000 119.914 -0.012 0.000 2.581 13 V HA 0.664 4.783 4.120 -0.002 0.000 0.303 13 V C -0.447 175.636 176.094 -0.018 0.000 1.041 13 V CA -0.793 61.498 62.300 -0.014 0.000 0.907 13 V CB 1.841 33.656 31.823 -0.013 0.000 0.994 13 V HN 0.654 nan 8.190 nan 0.000 0.442 14 V N 4.666 124.566 119.914 -0.022 0.000 2.789 14 V HA 0.443 4.562 4.120 -0.002 0.000 0.311 14 V C -0.399 175.670 176.094 -0.041 0.000 1.073 14 V CA -0.700 61.583 62.300 -0.028 0.000 0.921 14 V CB 2.179 33.987 31.823 -0.025 0.000 1.009 14 V HN 0.732 nan 8.190 nan 0.000 0.426 15 L N 3.677 124.866 121.223 -0.056 0.000 2.315 15 L HA 0.640 4.979 4.340 -0.002 0.000 0.283 15 L C 0.863 177.681 176.870 -0.087 0.000 1.089 15 L CA 0.306 55.089 54.840 -0.096 0.000 0.833 15 L CB 0.585 42.562 42.059 -0.137 0.000 1.170 15 L HN 0.866 nan 8.230 nan 0.000 0.442 16 G N 3.816 112.566 108.800 -0.082 0.000 2.882 16 G HA2 0.214 4.173 3.960 -0.002 0.000 0.164 16 G HA3 0.214 4.173 3.960 -0.002 0.000 0.164 16 G C -0.636 174.227 174.900 -0.062 0.000 1.429 16 G CA -0.550 44.515 45.100 -0.058 0.000 1.059 16 G HN 0.662 nan 8.290 nan 0.000 0.581 17 Q N 0.369 120.146 119.800 -0.039 0.000 2.349 17 Q HA 0.287 4.626 4.340 -0.002 0.000 0.287 17 Q C -0.471 175.510 176.000 -0.031 0.000 1.044 17 Q CA 0.635 56.423 55.803 -0.024 0.000 0.918 17 Q CB 0.423 29.152 28.738 -0.015 0.000 1.242 17 Q HN 0.661 nan 8.270 nan 0.000 0.405 18 N N 0.091 118.793 118.700 0.004 0.000 2.710 18 N HA 0.394 5.133 4.740 -0.002 0.000 0.257 18 N C -1.898 173.679 175.510 0.112 0.000 1.327 18 N CA -0.937 52.130 53.050 0.028 0.000 0.861 18 N CB 1.514 39.965 38.487 -0.059 0.000 1.532 18 N HN 0.591 nan 8.380 nan 0.000 0.499 19 Q N -0.871 118.995 119.800 0.110 0.000 2.527 19 Q HA 0.516 4.855 4.340 -0.002 0.000 0.280 19 Q C -1.910 174.142 176.000 0.087 0.000 0.977 19 Q CA -1.111 54.745 55.803 0.089 0.000 0.837 19 Q CB 1.794 30.508 28.738 -0.039 0.000 1.454 19 Q HN 0.813 nan 8.270 nan 0.000 0.387 20 Y N -1.345 118.816 120.300 -0.232 0.000 2.624 20 Y HA 0.903 5.452 4.550 -0.002 0.000 0.334 20 Y C -0.694 175.026 175.900 -0.299 0.000 1.155 20 Y CA -0.059 57.887 58.100 -0.256 0.000 1.046 20 Y CB 1.432 39.711 38.460 -0.301 0.000 1.316 20 Y HN 1.122 nan 8.280 nan 0.000 0.457 21 G N 1.531 110.030 108.800 -0.501 0.000 2.335 21 G HA2 0.402 4.361 3.960 -0.002 0.000 0.291 21 G HA3 0.402 4.361 3.960 -0.002 0.000 0.291 21 G C -2.188 172.543 174.900 -0.282 0.000 1.261 21 G CA -1.187 43.567 45.100 -0.577 0.000 0.871 21 G HN 0.631 nan 8.290 nan 0.000 0.491 22 K N 0.300 120.551 120.400 -0.248 0.000 2.213 22 K HA 0.784 5.103 4.320 -0.002 0.000 0.270 22 K C 0.007 176.535 176.600 -0.120 0.000 1.002 22 K CA 0.168 56.374 56.287 -0.135 0.000 0.868 22 K CB 1.176 33.621 32.500 -0.091 0.000 1.093 22 K HN 0.995 nan 8.250 nan 0.000 0.454 23 A N 3.609 126.379 122.820 -0.082 0.000 2.325 23 A HA 0.444 4.763 4.320 -0.002 0.000 0.333 23 A C -0.813 176.753 177.584 -0.029 0.000 1.155 23 A CA -0.409 51.588 52.037 -0.066 0.000 0.814 23 A CB 0.187 19.150 19.000 -0.062 0.000 1.206 23 A HN 0.935 nan 8.150 nan 0.000 0.482 24 E N -0.115 120.073 120.200 -0.019 0.000 2.230 24 E HA -0.129 4.220 4.350 -0.002 0.000 0.206 24 E C -0.830 175.789 176.600 0.033 0.000 1.309 24 E CA 0.418 56.827 56.400 0.015 0.000 0.697 24 E CB -1.518 28.197 29.700 0.025 0.000 1.146 24 E HN 0.395 nan 8.360 nan 0.000 0.363 25 V N 2.227 122.149 119.914 0.013 0.000 2.372 25 V HA 0.108 4.227 4.120 -0.002 0.000 0.261 25 V C 0.877 176.998 176.094 0.046 0.000 1.055 25 V CA -0.160 62.151 62.300 0.019 0.000 0.930 25 V CB 0.856 32.625 31.823 -0.090 0.000 1.031 25 V HN 0.195 nan 8.190 nan 0.000 0.479 26 R N 4.459 125.037 120.500 0.130 0.000 2.242 26 R HA 0.399 4.738 4.340 -0.002 0.000 0.334 26 R C -0.643 175.784 176.300 0.212 0.000 1.071 26 R CA -0.443 55.754 56.100 0.163 0.000 0.922 26 R CB 1.002 31.396 30.300 0.157 0.000 1.023 26 R HN 0.547 nan 8.270 nan 0.000 0.458 27 L N 3.204 124.518 121.223 0.152 0.000 2.362 27 L HA 0.475 4.814 4.340 -0.002 0.000 0.275 27 L C -1.110 175.842 176.870 0.137 0.000 0.998 27 L CA -0.656 54.287 54.840 0.171 0.000 0.820 27 L CB 2.222 44.285 42.059 0.007 0.000 1.270 27 L HN 0.238 nan 8.230 nan 0.000 0.415 28 V N 4.411 124.401 119.914 0.127 0.000 2.444 28 V HA 0.551 4.670 4.120 -0.002 0.000 0.294 28 V C -0.612 175.484 176.094 0.004 0.000 1.022 28 V CA -0.657 61.669 62.300 0.042 0.000 0.850 28 V CB 1.552 33.371 31.823 -0.007 0.000 0.992 28 V HN 0.750 nan 8.190 nan 0.000 0.426 29 K N 4.647 125.021 120.400 -0.045 0.000 2.339 29 K HA 0.637 4.956 4.320 -0.002 0.000 0.264 29 K C -1.216 175.271 176.600 -0.188 0.000 0.986 29 K CA -0.342 55.886 56.287 -0.098 0.000 0.866 29 K CB 1.603 34.022 32.500 -0.135 0.000 1.103 29 K HN 0.392 nan 8.250 nan 0.000 0.441 30 V N 4.099 123.906 119.914 -0.178 0.000 2.427 30 V HA 0.398 4.517 4.120 -0.002 0.000 0.286 30 V C -0.284 175.678 176.094 -0.220 0.000 1.034 30 V CA -0.687 61.486 62.300 -0.213 0.000 0.893 30 V CB 1.710 33.415 31.823 -0.197 0.000 0.982 30 V HN 0.842 nan 8.190 nan 0.000 0.452 31 T N 5.721 120.147 114.554 -0.214 0.000 2.743 31 T HA 0.443 4.792 4.350 -0.002 0.000 0.292 31 T C 0.413 174.982 174.700 -0.219 0.000 0.972 31 T CA -0.523 61.463 62.100 -0.190 0.000 0.967 31 T CB 0.312 69.090 68.868 -0.150 0.000 0.926 31 T HN 0.842 nan 8.240 nan 0.000 0.459 32 R N 1.444 121.785 120.500 -0.265 0.000 2.688 32 R HA 0.209 4.548 4.340 -0.002 0.000 0.396 32 R C 0.616 176.838 176.300 -0.130 0.000 1.081 32 R CA -0.542 55.354 56.100 -0.339 0.000 1.093 32 R CB -0.754 29.049 30.300 -0.827 0.000 1.338 32 R HN 0.423 nan 8.270 nan 0.000 0.613 33 N N 0.032 118.688 118.700 -0.073 0.000 2.309 33 N HA -0.145 4.594 4.740 -0.002 0.000 0.182 33 N C 0.493 176.004 175.510 0.001 0.000 1.018 33 N CA 1.543 54.571 53.050 -0.036 0.000 0.876 33 N CB 0.033 38.500 38.487 -0.034 0.000 0.972 33 N HN 0.481 nan 8.380 nan 0.000 0.434 34 T N -5.162 109.411 114.554 0.031 0.000 2.841 34 T HA 0.742 5.091 4.350 -0.002 0.000 0.276 34 T C 0.970 175.758 174.700 0.145 0.000 1.003 34 T CA -0.503 61.636 62.100 0.066 0.000 0.995 34 T CB 1.229 70.130 68.868 0.056 0.000 1.260 34 T HN 0.039 nan 8.240 nan 0.000 0.581 35 A N -0.132 122.764 122.820 0.127 0.000 2.119 35 A HA 0.207 4.526 4.320 -0.002 0.000 0.216 35 A C 1.578 179.266 177.584 0.173 0.000 1.152 35 A CA 0.534 52.658 52.037 0.145 0.000 0.708 35 A CB -0.595 18.440 19.000 0.059 0.000 0.805 35 A HN 0.625 nan 8.150 nan 0.000 0.460 36 R N 1.606 122.206 120.500 0.167 0.000 2.608 36 R HA 0.188 4.527 4.340 -0.002 0.000 0.277 36 R C -0.636 175.838 176.300 0.289 0.000 1.341 36 R CA -0.112 56.084 56.100 0.161 0.000 1.199 36 R CB -1.241 29.117 30.300 0.096 0.000 1.156 36 R HN 0.635 nan 8.270 nan 0.000 0.558 37 H N 1.833 121.008 119.070 0.175 0.000 2.707 37 H HA 0.140 4.695 4.556 -0.002 0.000 0.359 37 H C -0.093 175.383 175.328 0.246 0.000 1.113 37 H CA -0.281 55.889 56.048 0.203 0.000 1.422 37 H CB 1.061 30.998 29.762 0.290 0.000 1.443 37 H HN 0.413 nan 8.280 nan 0.000 0.591 38 E N 2.187 122.494 120.200 0.178 0.000 2.256 38 E HA 0.362 4.711 4.350 -0.002 0.000 0.267 38 E C -0.521 175.975 176.600 -0.173 0.000 0.892 38 E CA -0.791 55.634 56.400 0.042 0.000 0.775 38 E CB 2.738 32.435 29.700 -0.006 0.000 1.207 38 E HN 0.347 nan 8.360 nan 0.000 0.420 39 I N 1.687 122.069 120.570 -0.314 0.000 2.498 39 I HA 0.292 4.462 4.170 -0.002 0.000 0.290 39 I C -0.260 175.717 176.117 -0.233 0.000 1.032 39 I CA -0.573 60.463 61.300 -0.441 0.000 1.073 39 I CB 1.703 39.151 38.000 -0.920 0.000 1.251 39 I HN 0.334 nan 8.210 nan 0.000 0.426 40 Q N 3.757 123.442 119.800 -0.191 0.000 2.330 40 Q HA 0.400 4.739 4.340 -0.002 0.000 0.269 40 Q C -1.309 174.692 176.000 0.001 0.000 1.022 40 Q CA -0.701 55.060 55.803 -0.070 0.000 0.796 40 Q CB 2.947 31.600 28.738 -0.143 0.000 1.271 40 Q HN 0.388 nan 8.270 nan 0.000 0.450 41 D N 3.642 124.103 120.400 0.102 0.000 2.549 41 D HA 0.492 5.131 4.640 -0.002 0.000 0.251 41 D C -1.370 175.008 176.300 0.131 0.000 1.153 41 D CA -0.235 53.894 54.000 0.215 0.000 0.861 41 D CB 0.869 41.994 40.800 0.542 0.000 1.207 41 D HN 0.453 nan 8.370 nan 0.000 0.543 42 L N 2.692 123.972 121.223 0.094 0.000 2.327 42 L HA 0.543 4.882 4.340 -0.002 0.000 0.258 42 L C 0.045 176.946 176.870 0.052 0.000 1.024 42 L CA -1.019 53.790 54.840 -0.053 0.000 0.825 42 L CB 2.415 44.410 42.059 -0.106 0.000 1.386 42 L HN 0.277 nan 8.230 nan 0.000 0.417 43 N N 0.587 119.264 118.700 -0.038 0.000 2.573 43 N HA 0.477 5.216 4.740 -0.002 0.000 0.262 43 N C -1.626 173.868 175.510 -0.026 0.000 1.029 43 N CA -0.333 52.752 53.050 0.058 0.000 0.882 43 N CB 1.638 40.214 38.487 0.148 0.000 1.204 43 N HN 0.249 nan 8.380 nan 0.000 0.519 44 V N 2.199 122.103 119.914 -0.015 0.000 2.532 44 V HA 0.477 4.596 4.120 -0.002 0.000 0.295 44 V C 0.247 176.320 176.094 -0.035 0.000 1.041 44 V CA -0.246 62.041 62.300 -0.023 0.000 0.926 44 V CB 1.677 33.502 31.823 0.003 0.000 0.992 44 V HN 0.546 nan 8.190 nan 0.000 0.457 45 T N 2.972 117.499 114.554 -0.044 0.000 2.848 45 T HA 0.479 4.828 4.350 -0.002 0.000 0.285 45 T C -0.555 174.075 174.700 -0.117 0.000 0.995 45 T CA -0.395 61.654 62.100 -0.086 0.000 0.970 45 T CB 1.530 70.339 68.868 -0.098 0.000 0.976 45 T HN 0.713 nan 8.240 nan 0.000 0.441 46 S N 3.314 118.899 115.700 -0.191 0.000 2.561 46 S HA 0.594 5.063 4.470 -0.002 0.000 0.303 46 S C -1.327 172.929 174.600 -0.573 0.000 1.110 46 S CA -0.610 57.388 58.200 -0.338 0.000 1.034 46 S CB 0.876 64.013 63.200 -0.106 0.000 1.010 46 S HN 0.672 nan 8.310 nan 0.000 0.482 47 Q N 3.491 122.771 119.800 -0.868 0.000 2.305 47 Q HA 0.526 4.865 4.340 -0.002 0.000 0.271 47 Q C -1.263 174.219 176.000 -0.863 0.000 1.046 47 Q CA -0.671 54.676 55.803 -0.761 0.000 0.798 47 Q CB 2.240 30.668 28.738 -0.516 0.000 1.286 47 Q HN 0.641 nan 8.270 nan 0.000 0.435 48 L N 1.718 122.526 121.223 -0.693 0.000 2.344 48 L HA 0.673 5.012 4.340 -0.002 0.000 0.272 48 L C -0.165 176.752 176.870 0.079 0.000 1.035 48 L CA -0.818 53.828 54.840 -0.322 0.000 0.807 48 L CB 1.261 43.198 42.059 -0.203 0.000 1.237 48 L HN 0.418 nan 8.230 nan 0.000 0.442 49 R N 0.440 121.085 120.500 0.242 0.000 2.744 49 R HA 0.841 5.180 4.340 -0.002 0.000 0.279 49 R C -0.304 176.154 176.300 0.264 0.000 0.977 49 R CA -0.504 55.799 56.100 0.339 0.000 0.906 49 R CB 2.304 32.667 30.300 0.105 0.000 1.197 49 R HN 0.884 nan 8.270 nan 0.000 0.463 50 G N 0.798 109.625 108.800 0.046 0.000 2.398 50 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.251 50 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.251 50 G C -1.779 172.835 174.900 -0.477 0.000 1.277 50 G CA -0.769 44.178 45.100 -0.256 0.000 0.927 50 G HN 0.527 nan 8.290 nan 0.000 0.477 51 D N 0.263 120.390 120.400 -0.456 0.000 2.422 51 D HA 0.556 5.195 4.640 -0.002 0.000 0.227 51 D C -0.075 175.980 176.300 -0.407 0.000 1.190 51 D CA -0.332 53.506 54.000 -0.269 0.000 0.905 51 D CB -0.363 40.435 40.800 -0.003 0.000 1.034 51 D HN 0.237 nan 8.370 nan 0.000 0.507 52 F N 1.971 121.984 119.950 0.105 0.000 2.764 52 F HA 0.198 4.724 4.527 -0.002 0.000 0.310 52 F C 1.769 177.615 175.800 0.078 0.000 1.124 52 F CA -0.629 57.407 58.000 0.060 0.000 1.252 52 F CB 0.555 39.636 39.000 0.137 0.000 1.010 52 F HN 0.271 nan 8.300 nan 0.000 0.518 53 E N 1.990 122.240 120.200 0.084 0.000 2.049 53 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 53 E C 2.321 178.933 176.600 0.020 0.000 1.007 53 E CA 1.993 58.414 56.400 0.034 0.000 0.809 53 E CB -0.121 29.559 29.700 -0.034 0.000 0.749 53 E HN 0.318 nan 8.360 nan 0.000 0.450 54 A N 0.509 123.279 122.820 -0.084 0.000 1.972 54 A HA -0.025 4.294 4.320 -0.002 0.000 0.219 54 A C 2.388 179.913 177.584 -0.099 0.000 1.169 54 A CA 1.942 53.910 52.037 -0.115 0.000 0.635 54 A CB -0.917 17.956 19.000 -0.211 0.000 0.810 54 A HN 0.406 nan 8.150 nan 0.000 0.446 55 A N -0.516 122.249 122.820 -0.093 0.000 1.877 55 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 55 A C 1.972 179.434 177.584 -0.203 0.000 1.186 55 A CA 1.966 53.898 52.037 -0.176 0.000 0.620 55 A CB -0.806 18.047 19.000 -0.245 0.000 0.822 55 A HN 0.661 nan 8.150 nan 0.000 0.443 56 H N -0.492 118.523 119.070 -0.092 0.000 2.372 56 H HA -0.031 4.524 4.556 -0.002 0.000 0.301 56 H C 2.605 177.893 175.328 -0.066 0.000 1.065 56 H CA 2.081 58.082 56.048 -0.077 0.000 1.364 56 H CB -0.339 29.392 29.762 -0.052 0.000 1.406 56 H HN 0.648 nan 8.280 nan 0.000 0.521 57 T N -2.593 112.000 114.554 0.066 0.000 2.942 57 T HA 0.161 4.510 4.350 -0.002 0.000 0.265 57 T C 1.888 176.575 174.700 -0.021 0.000 1.062 57 T CA 0.841 62.948 62.100 0.012 0.000 1.139 57 T CB 0.003 68.871 68.868 -0.000 0.000 0.883 57 T HN 0.322 nan 8.240 nan 0.000 0.468 58 A N -0.096 122.698 122.820 -0.043 0.000 2.390 58 A HA 0.702 5.021 4.320 -0.002 0.000 0.225 58 A C 1.797 179.339 177.584 -0.070 0.000 1.232 58 A CA 0.525 52.529 52.037 -0.054 0.000 0.964 58 A CB -0.119 18.846 19.000 -0.059 0.000 1.064 58 A HN 1.346 nan 8.150 nan 0.000 0.525 59 G N 0.452 109.197 108.800 -0.093 0.000 2.136 59 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.242 59 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.242 59 G C -0.174 174.656 174.900 -0.117 0.000 0.989 59 G CA 0.346 45.377 45.100 -0.114 0.000 0.682 59 G HN 0.698 nan 8.290 nan 0.000 0.522 60 D N 0.384 120.711 120.400 -0.122 0.000 2.338 60 D HA 0.324 4.963 4.640 -0.002 0.000 0.255 60 D C 1.175 177.383 176.300 -0.154 0.000 1.237 60 D CA -0.484 53.440 54.000 -0.127 0.000 0.883 60 D CB 0.157 40.875 40.800 -0.136 0.000 1.087 60 D HN 0.100 nan 8.370 nan 0.000 0.485 61 N N 3.306 121.929 118.700 -0.129 0.000 2.313 61 N HA 0.048 4.787 4.740 -0.002 0.000 0.207 61 N C 1.294 176.741 175.510 -0.105 0.000 1.141 61 N CA 0.164 53.135 53.050 -0.132 0.000 0.830 61 N CB 0.556 38.975 38.487 -0.113 0.000 1.008 61 N HN 0.519 nan 8.380 nan 0.000 0.481 62 A N 0.365 123.119 122.820 -0.110 0.000 1.986 62 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 62 A C 1.422 178.881 177.584 -0.209 0.000 1.171 62 A CA 1.516 53.499 52.037 -0.090 0.000 0.640 62 A CB -0.430 18.538 19.000 -0.054 0.000 0.811 62 A HN 0.273 nan 8.150 nan 0.000 0.451 63 H N -1.645 117.087 119.070 -0.563 0.000 2.592 63 H HA 0.243 4.798 4.556 -0.002 0.000 0.265 63 H C 0.186 175.421 175.328 -0.155 0.000 0.955 63 H CA -0.055 55.416 56.048 -0.961 0.000 1.175 63 H CB -0.060 29.175 29.762 -0.878 0.000 1.433 63 H HN 0.165 nan 8.280 nan 0.000 0.537 64 V N 2.583 122.496 119.914 -0.002 0.000 2.341 64 V HA 0.007 4.126 4.120 -0.002 0.000 0.248 64 V C 0.285 176.436 176.094 0.094 0.000 1.107 64 V CA -0.342 61.929 62.300 -0.047 0.000 1.069 64 V CB -0.101 31.564 31.823 -0.264 0.000 1.177 64 V HN -0.001 nan 8.190 nan 0.000 0.492 65 V N 5.628 125.679 119.914 0.228 0.000 2.425 65 V HA 0.218 4.337 4.120 -0.002 0.000 0.276 65 V C 1.216 177.390 176.094 0.133 0.000 1.017 65 V CA -0.042 62.316 62.300 0.096 0.000 1.062 65 V CB 0.407 32.147 31.823 -0.140 0.000 0.997 65 V HN 0.955 nan 8.190 nan 0.000 0.476 66 A N 4.685 127.563 122.820 0.097 0.000 2.603 66 A HA 0.122 4.441 4.320 -0.002 0.000 0.235 66 A C 1.754 179.371 177.584 0.055 0.000 1.035 66 A CA 0.645 52.730 52.037 0.080 0.000 0.755 66 A CB 0.017 19.052 19.000 0.058 0.000 0.954 66 A HN 1.145 nan 8.150 nan 0.000 0.511 67 T N -0.353 114.228 114.554 0.044 0.000 2.881 67 T HA -0.195 4.154 4.350 -0.002 0.000 0.270 67 T C 1.225 175.921 174.700 -0.007 0.000 1.068 67 T CA 1.907 63.989 62.100 -0.031 0.000 1.131 67 T CB -0.396 68.457 68.868 -0.026 0.000 0.871 67 T HN 0.745 nan 8.240 nan 0.000 0.479 68 D N 1.006 121.422 120.400 0.026 0.000 2.144 68 D HA -0.077 4.562 4.640 -0.002 0.000 0.200 68 D C 2.135 178.476 176.300 0.068 0.000 0.978 68 D CA 1.357 55.385 54.000 0.046 0.000 0.833 68 D CB -0.345 40.483 40.800 0.045 0.000 0.961 68 D HN 0.383 nan 8.370 nan 0.000 0.470 69 T N -0.276 114.324 114.554 0.077 0.000 2.821 69 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 69 T C 1.846 176.631 174.700 0.141 0.000 1.046 69 T CA 0.940 63.111 62.100 0.118 0.000 1.139 69 T CB -0.182 68.775 68.868 0.149 0.000 0.871 69 T HN 0.272 nan 8.240 nan 0.000 0.454 70 Q N 0.680 120.535 119.800 0.091 0.000 2.084 70 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 70 Q C 2.399 178.439 176.000 0.067 0.000 0.978 70 Q CA 1.181 57.036 55.803 0.086 0.000 0.844 70 Q CB -0.165 28.456 28.738 -0.195 0.000 0.898 70 Q HN 0.443 nan 8.270 nan 0.000 0.426 71 K N 0.766 121.190 120.400 0.041 0.000 2.026 71 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 71 K C 1.630 178.305 176.600 0.125 0.000 1.048 71 K CA 1.381 57.703 56.287 0.057 0.000 0.929 71 K CB 0.036 32.603 32.500 0.111 0.000 0.713 71 K HN 0.112 nan 8.250 nan 0.000 0.439 72 N N 0.477 119.267 118.700 0.150 0.000 2.104 72 N HA -0.128 4.611 4.740 -0.002 0.000 0.190 72 N C 1.686 177.248 175.510 0.087 0.000 1.024 72 N CA 1.926 55.077 53.050 0.169 0.000 0.853 72 N CB -0.793 37.764 38.487 0.116 0.000 1.008 72 N HN 0.278 nan 8.380 nan 0.000 0.424 73 T N 0.821 115.363 114.554 -0.021 0.000 2.788 73 T HA -0.051 4.298 4.350 -0.002 0.000 0.268 73 T C 2.170 176.649 174.700 -0.369 0.000 1.044 73 T CA 0.762 62.681 62.100 -0.303 0.000 1.139 73 T CB -0.369 68.272 68.868 -0.379 0.000 0.867 73 T HN -0.020 nan 8.240 nan 0.000 0.454 74 V N 0.401 120.201 119.914 -0.190 0.000 2.287 74 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 74 V C 2.166 178.264 176.094 0.007 0.000 1.053 74 V CA 1.672 63.886 62.300 -0.144 0.000 1.027 74 V CB -0.747 30.939 31.823 -0.228 0.000 0.646 74 V HN 0.479 nan 8.190 nan 0.000 0.447 75 Y N 0.435 120.802 120.300 0.113 0.000 2.242 75 Y HA -0.080 4.469 4.550 -0.002 0.000 0.291 75 Y C 2.477 178.461 175.900 0.140 0.000 1.137 75 Y CA 1.083 59.257 58.100 0.123 0.000 1.181 75 Y CB -1.022 37.481 38.460 0.072 0.000 0.989 75 Y HN 0.189 nan 8.280 nan 0.000 0.527 76 A N -0.322 122.645 122.820 0.244 0.000 1.902 76 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 76 A C 2.156 179.956 177.584 0.360 0.000 1.181 76 A CA 1.325 53.498 52.037 0.226 0.000 0.623 76 A CB -1.302 17.782 19.000 0.141 0.000 0.818 76 A HN 0.512 nan 8.150 nan 0.000 0.443 77 F N -0.137 119.860 119.950 0.078 0.000 2.234 77 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 77 F C 2.790 178.778 175.800 0.313 0.000 1.087 77 F CA 0.253 58.322 58.000 0.115 0.000 1.340 77 F CB -0.020 38.972 39.000 -0.013 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.436 123.580 122.820 0.539 0.000 2.019 78 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 78 A C 1.972 179.707 177.584 0.252 0.000 1.164 78 A CA 1.580 53.836 52.037 0.366 0.000 0.644 78 A CB -0.656 18.475 19.000 0.219 0.000 0.805 78 A HN 0.271 nan 8.150 nan 0.000 0.449 79 R N 0.885 121.511 120.500 0.209 0.000 2.127 79 R HA -0.144 4.195 4.340 -0.002 0.000 0.238 79 R C 0.946 177.290 176.300 0.073 0.000 1.134 79 R CA 2.102 58.271 56.100 0.115 0.000 0.975 79 R CB -0.580 29.784 30.300 0.105 0.000 0.865 79 R HN 0.525 nan 8.270 nan 0.000 0.447 80 D N -0.370 120.089 120.400 0.097 0.000 2.347 80 D HA 0.118 4.757 4.640 -0.002 0.000 0.215 80 D C 0.707 177.031 176.300 0.040 0.000 0.976 80 D CA 1.221 55.248 54.000 0.044 0.000 0.884 80 D CB 0.049 40.855 40.800 0.011 0.000 0.915 80 D HN 0.446 nan 8.370 nan 0.000 0.526 81 G N 1.160 110.006 108.800 0.077 0.000 2.781 81 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.683 81 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.683 81 G C -0.683 174.283 174.900 0.110 0.000 1.390 81 G CA -0.474 44.581 45.100 -0.075 0.000 0.850 81 G HN 0.220 nan 8.290 nan 0.000 0.557 82 F N -2.744 117.176 119.950 -0.051 0.000 2.628 82 F HA 0.819 5.344 4.527 -0.002 0.000 0.309 82 F C 0.786 176.580 175.800 -0.011 0.000 1.108 82 F CA -0.415 57.584 58.000 -0.002 0.000 0.971 82 F CB 0.783 39.806 39.000 0.038 0.000 1.279 82 F HN 1.225 nan 8.300 nan 0.000 0.441 83 A N 1.095 124.005 122.820 0.149 0.000 1.873 83 A HA 0.293 4.612 4.320 -0.002 0.000 0.215 83 A C 1.007 178.677 177.584 0.144 0.000 1.186 83 A CA 2.018 54.109 52.037 0.091 0.000 0.616 83 A CB -0.785 18.279 19.000 0.106 0.000 0.823 83 A HN 1.117 nan 8.150 nan 0.000 0.442 84 T N -6.490 108.212 114.554 0.247 0.000 2.841 84 T HA 0.453 4.802 4.350 -0.002 0.000 0.296 84 T C 0.633 175.479 174.700 0.243 0.000 1.166 84 T CA 0.240 62.476 62.100 0.226 0.000 1.007 84 T CB 1.118 70.110 68.868 0.207 0.000 1.253 84 T HN -0.043 nan 8.240 nan 0.000 0.511 85 T N 0.749 115.366 114.554 0.105 0.000 2.746 85 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 85 T C 1.626 176.266 174.700 -0.100 0.000 1.039 85 T CA 1.881 63.974 62.100 -0.013 0.000 1.142 85 T CB -0.404 68.410 68.868 -0.089 0.000 0.866 85 T HN 0.749 nan 8.240 nan 0.000 0.444 86 E N 0.980 121.026 120.200 -0.256 0.000 2.110 86 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 86 E C 2.163 178.588 176.600 -0.292 0.000 0.988 86 E CA 0.879 56.981 56.400 -0.495 0.000 0.804 86 E CB -0.133 28.713 29.700 -1.423 0.000 0.745 86 E HN 0.581 nan 8.360 nan 0.000 0.458 87 E N -0.421 119.717 120.200 -0.103 0.000 2.110 87 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 87 E C 1.684 178.303 176.600 0.033 0.000 0.988 87 E CA 0.725 57.147 56.400 0.036 0.000 0.804 87 E CB -0.103 29.689 29.700 0.154 0.000 0.745 87 E HN 0.255 nan 8.360 nan 0.000 0.458 88 F N 1.223 121.074 119.950 -0.166 0.000 2.113 88 F HA -0.093 4.433 4.527 -0.002 0.000 0.297 88 F C 1.879 177.532 175.800 -0.246 0.000 1.103 88 F CA 1.196 59.015 58.000 -0.301 0.000 1.248 88 F CB -0.240 38.295 39.000 -0.774 0.000 0.999 88 F HN -0.008 nan 8.300 nan 0.000 0.475 89 L N -0.476 120.595 121.223 -0.252 0.000 2.083 89 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 89 L C 2.506 179.169 176.870 -0.346 0.000 1.083 89 L CA 1.038 55.692 54.840 -0.310 0.000 0.752 89 L CB -0.845 41.126 42.059 -0.147 0.000 0.899 89 L HN 0.189 nan 8.230 nan 0.000 0.433 90 L N -0.390 120.688 121.223 -0.243 0.000 2.042 90 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 90 L C 2.885 179.601 176.870 -0.257 0.000 1.076 90 L CA 1.387 56.101 54.840 -0.209 0.000 0.749 90 L CB -0.503 41.491 42.059 -0.107 0.000 0.893 90 L HN 0.264 nan 8.230 nan 0.000 0.432 91 R N 0.347 120.699 120.500 -0.247 0.000 2.081 91 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 91 R C 2.347 178.528 176.300 -0.199 0.000 1.131 91 R CA 1.328 57.293 56.100 -0.224 0.000 0.960 91 R CB -0.195 29.963 30.300 -0.237 0.000 0.856 91 R HN 0.301 nan 8.270 nan 0.000 0.436 92 L N -0.470 120.533 121.223 -0.366 0.000 1.994 92 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 92 L C 2.606 179.080 176.870 -0.661 0.000 1.071 92 L CA 1.586 56.163 54.840 -0.437 0.000 0.745 92 L CB -0.829 40.873 42.059 -0.595 0.000 0.892 92 L HN 0.455 nan 8.230 nan 0.000 0.431 93 G N -0.277 107.798 108.800 -1.208 0.000 2.418 93 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 93 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 93 G C 1.673 176.223 174.900 -0.584 0.000 1.158 93 G CA 0.890 45.003 45.100 -1.644 0.000 0.771 93 G HN 0.295 nan 8.290 nan 0.000 0.545 94 K N -0.114 120.072 120.400 -0.357 0.000 2.026 94 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 94 K C 2.233 178.749 176.600 -0.140 0.000 1.048 94 K CA 1.690 57.868 56.287 -0.181 0.000 0.929 94 K CB -0.359 32.054 32.500 -0.144 0.000 0.713 94 K HN 0.446 nan 8.250 nan 0.000 0.439 95 H N -0.458 118.475 119.070 -0.227 0.000 2.319 95 H HA -0.154 4.401 4.556 -0.002 0.000 0.299 95 H C 1.612 176.776 175.328 -0.273 0.000 1.092 95 H CA 2.518 58.415 56.048 -0.252 0.000 1.302 95 H CB -0.298 29.313 29.762 -0.252 0.000 1.373 95 H HN 0.203 nan 8.280 nan 0.000 0.497 96 F N 0.229 120.091 119.950 -0.145 0.000 2.163 96 F HA -0.093 4.433 4.527 -0.002 0.000 0.297 96 F C 2.935 178.783 175.800 0.080 0.000 1.094 96 F CA 1.601 59.624 58.000 0.038 0.000 1.290 96 F CB -0.968 38.204 39.000 0.288 0.000 1.017 96 F HN 0.394 nan 8.300 nan 0.000 0.483 97 T N -2.316 112.357 114.554 0.199 0.000 2.777 97 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 97 T C 1.716 176.405 174.700 -0.019 0.000 1.040 97 T CA 1.519 63.695 62.100 0.128 0.000 1.141 97 T CB -0.454 68.484 68.868 0.116 0.000 0.868 97 T HN 0.316 nan 8.240 nan 0.000 0.444 98 E N 0.853 120.991 120.200 -0.104 0.000 2.230 98 E HA 0.146 4.495 4.350 -0.002 0.000 0.192 98 E C 2.410 178.829 176.600 -0.301 0.000 0.987 98 E CA 0.439 56.738 56.400 -0.169 0.000 0.841 98 E CB -0.289 29.321 29.700 -0.151 0.000 0.783 98 E HN 0.673 nan 8.360 nan 0.000 0.481 99 G N 0.257 108.779 108.800 -0.462 0.000 2.572 99 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.216 99 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.216 99 G C 0.138 174.307 174.900 -1.218 0.000 1.133 99 G CA 0.199 44.789 45.100 -0.849 0.000 0.791 99 G HN 0.006 nan 8.290 nan 0.000 0.538 100 F N 0.160 119.847 119.950 -0.437 0.000 2.562 100 F HA 0.352 4.879 4.527 -0.001 0.000 0.319 100 F C 0.195 175.569 175.800 -0.710 0.000 1.154 100 F CA -1.349 56.180 58.000 -0.786 0.000 0.931 100 F CB 1.914 40.310 39.000 -1.006 0.000 1.198 100 F HN -0.141 nan 8.300 nan 0.000 0.444 101 D N 1.686 121.781 120.400 -0.508 0.000 2.218 101 D HA -0.166 4.473 4.640 -0.002 0.000 0.204 101 D C 1.686 177.910 176.300 -0.128 0.000 0.976 101 D CA 1.408 55.269 54.000 -0.232 0.000 0.853 101 D CB -0.053 40.691 40.800 -0.094 0.000 0.939 101 D HN 0.771 nan 8.370 nan 0.000 0.481 102 W N 0.654 121.939 121.300 -0.024 0.000 3.256 102 W HA 0.282 4.941 4.660 -0.001 0.000 0.269 102 W C 0.019 176.478 176.519 -0.100 0.000 1.310 102 W CA -0.383 56.902 57.345 -0.100 0.000 1.673 102 W CB -0.427 28.867 29.460 -0.276 0.000 1.115 102 W HN -0.363 nan 8.180 nan 0.000 0.686 103 V N 3.267 123.080 119.914 -0.170 0.000 2.348 103 V HA 0.145 4.264 4.120 -0.002 0.000 0.270 103 V C 1.219 177.344 176.094 0.053 0.000 1.037 103 V CA 0.441 62.763 62.300 0.036 0.000 0.872 103 V CB 0.743 32.647 31.823 0.135 0.000 1.002 103 V HN 0.304 nan 8.190 nan 0.000 0.464 104 T N 0.760 115.351 114.554 0.062 0.000 3.086 104 T HA 0.524 4.873 4.350 -0.002 0.000 0.250 104 T C 0.748 175.511 174.700 0.105 0.000 1.074 104 T CA 0.453 62.590 62.100 0.062 0.000 0.988 104 T CB 0.470 69.358 68.868 0.035 0.000 0.988 104 T HN 0.999 nan 8.240 nan 0.000 0.530 105 G N -1.119 107.778 108.800 0.161 0.000 2.356 105 G HA2 0.576 4.535 3.960 -0.002 0.000 0.281 105 G HA3 0.576 4.535 3.960 -0.002 0.000 0.281 105 G C -0.559 174.446 174.900 0.175 0.000 1.246 105 G CA -0.107 45.119 45.100 0.210 0.000 0.889 105 G HN 1.003 nan 8.290 nan 0.000 0.486 106 G N -1.307 107.483 108.800 -0.015 0.000 2.327 106 G HA2 0.617 4.576 3.960 -0.002 0.000 0.291 106 G HA3 0.617 4.576 3.960 -0.002 0.000 0.291 106 G C -1.714 172.742 174.900 -0.740 0.000 1.290 106 G CA -0.004 44.731 45.100 -0.608 0.000 0.857 106 G HN 0.928 nan 8.290 nan 0.000 0.520 107 R N -0.245 119.602 120.500 -1.089 0.000 2.514 107 R HA 0.522 4.861 4.340 -0.002 0.000 0.296 107 R C -1.646 174.176 176.300 -0.797 0.000 1.012 107 R CA -0.813 54.919 56.100 -0.612 0.000 0.897 107 R CB 1.165 31.249 30.300 -0.359 0.000 1.184 107 R HN 0.536 nan 8.270 nan 0.000 0.440 108 W N 3.833 125.063 121.300 -0.116 0.000 2.538 108 W HA 0.665 5.325 4.660 -0.001 0.000 0.322 108 W C -0.683 175.754 176.519 -0.136 0.000 1.028 108 W CA -0.788 56.477 57.345 -0.134 0.000 1.228 108 W CB 2.177 31.561 29.460 -0.127 0.000 1.356 108 W HN 0.645 nan 8.180 nan 0.000 0.452 109 A N 2.093 124.923 122.820 0.016 0.000 2.479 109 A HA 1.030 5.349 4.320 -0.002 0.000 0.296 109 A C -1.366 176.185 177.584 -0.055 0.000 1.121 109 A CA -0.621 51.391 52.037 -0.041 0.000 0.743 109 A CB 1.936 20.887 19.000 -0.081 0.000 1.323 109 A HN 0.774 nan 8.150 nan 0.000 0.415 110 A N 0.088 122.850 122.820 -0.097 0.000 2.604 110 A HA 0.690 5.009 4.320 -0.002 0.000 0.295 110 A C -1.286 176.173 177.584 -0.208 0.000 1.067 110 A CA -0.457 51.502 52.037 -0.129 0.000 0.683 110 A CB 1.133 20.066 19.000 -0.111 0.000 1.281 110 A HN 0.783 nan 8.150 nan 0.000 0.407 111 Q N 0.548 120.168 119.800 -0.299 0.000 2.312 111 Q HA 0.545 4.884 4.340 -0.002 0.000 0.263 111 Q C -0.798 174.736 176.000 -0.778 0.000 0.995 111 Q CA -0.462 55.044 55.803 -0.496 0.000 0.853 111 Q CB 2.346 30.782 28.738 -0.504 0.000 1.300 111 Q HN 0.699 nan 8.270 nan 0.000 0.448 112 Q N 2.686 121.999 119.800 -0.811 0.000 2.331 112 Q HA 0.437 4.776 4.340 -0.002 0.000 0.267 112 Q C -1.594 173.756 176.000 -1.083 0.000 1.006 112 Q CA -0.451 54.855 55.803 -0.828 0.000 0.818 112 Q CB 0.960 29.338 28.738 -0.600 0.000 1.276 112 Q HN 0.519 nan 8.270 nan 0.000 0.450 113 F N 3.209 122.901 119.950 -0.429 0.000 2.436 113 F HA 0.466 4.992 4.527 -0.001 0.000 0.340 113 F C -0.425 175.112 175.800 -0.438 0.000 1.113 113 F CA -0.841 56.902 58.000 -0.428 0.000 1.022 113 F CB 0.964 39.846 39.000 -0.197 0.000 1.128 113 F HN 0.437 nan 8.300 nan 0.000 0.466 114 F N 0.990 120.994 119.950 0.090 0.000 2.397 114 F HA 0.453 4.979 4.527 -0.002 0.000 0.331 114 F C -0.679 175.076 175.800 -0.075 0.000 1.090 114 F CA -0.836 57.211 58.000 0.078 0.000 1.065 114 F CB 1.001 40.044 39.000 0.071 0.000 1.184 114 F HN 0.360 nan 8.300 nan 0.000 0.499 115 W N 1.376 122.840 121.300 0.273 0.000 2.844 115 W HA 0.441 5.100 4.660 -0.002 0.000 0.340 115 W C -1.099 175.570 176.519 0.249 0.000 1.093 115 W CA -0.594 56.872 57.345 0.202 0.000 1.212 115 W CB 1.412 30.912 29.460 0.067 0.000 1.422 115 W HN 0.272 nan 8.180 nan 0.000 0.515 116 D N 1.569 122.260 120.400 0.484 0.000 2.350 116 D HA 0.362 5.001 4.640 -0.002 0.000 0.245 116 D C -0.088 176.459 176.300 0.412 0.000 1.036 116 D CA -0.878 53.340 54.000 0.364 0.000 0.848 116 D CB 1.630 42.556 40.800 0.210 0.000 1.307 116 D HN 0.136 nan 8.370 nan 0.000 0.469 117 R N 0.854 121.530 120.500 0.293 0.000 2.643 117 R HA 0.305 4.644 4.340 -0.002 0.000 0.270 117 R C 0.278 176.593 176.300 0.024 0.000 1.061 117 R CA -0.208 55.925 56.100 0.054 0.000 1.107 117 R CB 0.822 31.102 30.300 -0.032 0.000 0.999 117 R HN 0.352 nan 8.270 nan 0.000 0.460 118 I N 3.249 123.778 120.570 -0.068 0.000 2.308 118 I HA -0.034 4.135 4.170 -0.002 0.000 0.293 118 I C 0.133 176.238 176.117 -0.019 0.000 1.078 118 I CA 0.031 61.316 61.300 -0.025 0.000 1.292 118 I CB 0.311 38.271 38.000 -0.066 0.000 1.423 118 I HN 0.738 nan 8.210 nan 0.000 0.493 119 N N 4.332 123.033 118.700 0.002 0.000 2.727 119 N HA -0.256 4.483 4.740 -0.002 0.000 0.249 119 N C 0.275 175.777 175.510 -0.013 0.000 1.048 119 N CA 1.172 54.222 53.050 -0.000 0.000 0.714 119 N CB -0.860 37.628 38.487 0.001 0.000 0.959 119 N HN 0.817 nan 8.380 nan 0.000 0.544 120 D N -2.047 118.343 120.400 -0.016 0.000 3.012 120 D HA -0.284 4.355 4.640 -0.002 0.000 0.222 120 D C -0.357 175.893 176.300 -0.083 0.000 1.167 120 D CA 1.167 55.146 54.000 -0.035 0.000 0.854 120 D CB -1.035 39.747 40.800 -0.030 0.000 1.107 120 D HN 0.669 nan 8.370 nan 0.000 0.421 121 H N 0.420 119.361 119.070 -0.214 0.000 2.815 121 H HA 0.056 4.611 4.556 -0.002 0.000 0.350 121 H C 0.936 176.036 175.328 -0.381 0.000 1.080 121 H CA 0.797 56.660 56.048 -0.307 0.000 1.433 121 H CB 0.963 30.501 29.762 -0.374 0.000 1.432 121 H HN 0.072 nan 8.280 nan 0.000 0.592 122 D N 1.448 121.597 120.400 -0.418 0.000 2.178 122 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 122 D C 1.113 177.356 176.300 -0.095 0.000 0.980 122 D CA 1.531 55.405 54.000 -0.210 0.000 0.842 122 D CB 0.057 40.729 40.800 -0.213 0.000 0.948 122 D HN 0.758 nan 8.370 nan 0.000 0.472 123 H N -2.684 116.400 119.070 0.024 0.000 2.885 123 H HA 0.676 5.231 4.556 -0.002 0.000 0.237 123 H C -0.844 174.305 175.328 -0.298 0.000 1.229 123 H CA -0.473 55.486 56.048 -0.149 0.000 0.947 123 H CB -0.132 29.450 29.762 -0.299 0.000 2.223 123 H HN -0.052 nan 8.280 nan 0.000 0.628 124 A N 1.304 123.647 122.820 -0.795 0.000 2.359 124 A HA 0.639 4.958 4.320 -0.002 0.000 0.303 124 A C -1.660 175.489 177.584 -0.726 0.000 1.066 124 A CA -0.481 51.184 52.037 -0.619 0.000 0.730 124 A CB 1.252 19.762 19.000 -0.817 0.000 1.211 124 A HN 0.206 nan 8.150 nan 0.000 0.439 125 F N 0.568 120.543 119.950 0.042 0.000 2.650 125 F HA 0.777 5.303 4.527 -0.002 0.000 0.320 125 F C 0.570 176.583 175.800 0.355 0.000 1.091 125 F CA -0.640 57.481 58.000 0.201 0.000 0.962 125 F CB 2.239 41.389 39.000 0.249 0.000 1.363 125 F HN 0.589 nan 8.300 nan 0.000 0.482 126 S N 0.614 116.679 115.700 0.608 0.000 2.548 126 S HA 0.665 5.134 4.470 -0.002 0.000 0.286 126 S C -0.967 173.759 174.600 0.210 0.000 1.098 126 S CA -1.097 57.336 58.200 0.388 0.000 0.930 126 S CB 2.089 65.398 63.200 0.182 0.000 1.070 126 S HN 0.509 nan 8.310 nan 0.000 0.480 127 R N 2.061 122.405 120.500 -0.259 0.000 2.491 127 R HA 0.254 4.593 4.340 -0.002 0.000 0.283 127 R C -0.352 175.791 176.300 -0.262 0.000 1.072 127 R CA -0.146 55.541 56.100 -0.688 0.000 1.048 127 R CB 0.099 29.885 30.300 -0.856 0.000 0.983 127 R HN 0.824 nan 8.270 nan 0.000 0.450 128 N N 2.495 121.090 118.700 -0.175 0.000 2.589 128 N HA 0.062 4.801 4.740 -0.002 0.000 0.232 128 N C -0.280 175.227 175.510 -0.005 0.000 1.015 128 N CA -0.083 52.961 53.050 -0.011 0.000 0.931 128 N CB 0.569 39.116 38.487 0.100 0.000 1.150 128 N HN 0.354 nan 8.380 nan 0.000 0.512 129 K N 1.143 121.519 120.400 -0.039 0.000 2.417 129 K HA 0.141 4.460 4.320 -0.002 0.000 0.196 129 K C 0.737 177.356 176.600 0.031 0.000 1.023 129 K CA 0.006 56.278 56.287 -0.024 0.000 1.122 129 K CB 0.373 32.829 32.500 -0.074 0.000 0.850 129 K HN 0.360 nan 8.250 nan 0.000 0.521 130 S N 1.543 117.275 115.700 0.053 0.000 2.555 130 S HA -0.091 4.378 4.470 -0.002 0.000 0.230 130 S C 0.218 174.868 174.600 0.083 0.000 0.978 130 S CA 0.644 58.874 58.200 0.049 0.000 0.934 130 S CB -0.289 62.930 63.200 0.032 0.000 0.766 130 S HN 0.519 nan 8.310 nan 0.000 0.533 131 E N -1.235 119.061 120.200 0.159 0.000 2.396 131 E HA 0.483 4.832 4.350 -0.002 0.000 0.280 131 E C -1.937 174.838 176.600 0.293 0.000 1.065 131 E CA -0.929 55.598 56.400 0.212 0.000 0.831 131 E CB 1.172 31.018 29.700 0.245 0.000 1.272 131 E HN -0.111 nan 8.360 nan 0.000 0.443 132 V N 1.387 121.439 119.914 0.231 0.000 2.531 132 V HA 0.494 4.613 4.120 -0.002 0.000 0.301 132 V C -0.171 175.987 176.094 0.107 0.000 1.034 132 V CA -0.799 61.571 62.300 0.118 0.000 0.865 132 V CB 1.617 33.490 31.823 0.083 0.000 0.995 132 V HN 0.695 nan 8.190 nan 0.000 0.424 133 R N 2.768 123.241 120.500 -0.046 0.000 2.410 133 R HA 0.694 5.033 4.340 -0.002 0.000 0.288 133 R C -0.157 176.041 176.300 -0.169 0.000 1.051 133 R CA -0.046 56.040 56.100 -0.022 0.000 1.021 133 R CB 1.378 31.496 30.300 -0.303 0.000 1.032 133 R HN 0.909 nan 8.270 nan 0.000 0.481 134 T N 0.114 114.607 114.554 -0.102 0.000 2.916 134 T HA 0.825 5.174 4.350 -0.002 0.000 0.292 134 T C -0.995 173.593 174.700 -0.187 0.000 1.055 134 T CA -0.873 61.128 62.100 -0.165 0.000 1.009 134 T CB 2.007 70.795 68.868 -0.133 0.000 1.118 134 T HN 0.678 nan 8.240 nan 0.000 0.497 135 A N 1.188 123.897 122.820 -0.185 0.000 2.488 135 A HA 0.747 5.066 4.320 -0.002 0.000 0.298 135 A C -1.321 176.170 177.584 -0.156 0.000 1.044 135 A CA -0.772 51.154 52.037 -0.185 0.000 0.693 135 A CB 1.792 20.682 19.000 -0.182 0.000 1.272 135 A HN 1.047 nan 8.150 nan 0.000 0.402 136 V N 2.308 122.126 119.914 -0.160 0.000 2.686 136 V HA 0.604 4.723 4.120 -0.002 0.000 0.306 136 V C -1.066 174.975 176.094 -0.088 0.000 1.065 136 V CA -0.449 61.779 62.300 -0.120 0.000 0.894 136 V CB 1.607 33.337 31.823 -0.155 0.000 1.004 136 V HN 0.992 nan 8.190 nan 0.000 0.424 137 L N 3.765 124.989 121.223 0.002 0.000 2.341 137 L HA 0.777 5.116 4.340 -0.002 0.000 0.278 137 L C -0.478 176.486 176.870 0.156 0.000 1.005 137 L CA 0.131 55.012 54.840 0.068 0.000 0.818 137 L CB 1.732 43.849 42.059 0.096 0.000 1.259 137 L HN 0.840 nan 8.230 nan 0.000 0.418 138 E N 4.948 125.218 120.200 0.116 0.000 2.234 138 E HA 0.552 4.901 4.350 -0.002 0.000 0.266 138 E C -1.604 175.102 176.600 0.176 0.000 0.877 138 E CA -0.582 55.893 56.400 0.124 0.000 0.758 138 E CB 1.504 31.221 29.700 0.028 0.000 1.170 138 E HN 0.716 nan 8.360 nan 0.000 0.415 139 I N 2.925 123.647 120.570 0.253 0.000 2.433 139 I HA 0.269 4.438 4.170 -0.002 0.000 0.292 139 I C -0.443 175.762 176.117 0.148 0.000 1.001 139 I CA -0.704 60.727 61.300 0.219 0.000 1.119 139 I CB 2.084 40.268 38.000 0.307 0.000 1.289 139 I HN 0.346 nan 8.210 nan 0.000 0.438 140 S N 4.610 120.368 115.700 0.097 0.000 2.539 140 S HA 0.630 5.099 4.470 -0.002 0.000 0.235 140 S C 0.334 174.966 174.600 0.054 0.000 1.326 140 S CA 0.285 58.522 58.200 0.061 0.000 1.183 140 S CB 0.358 63.574 63.200 0.026 0.000 1.073 140 S HN 1.119 nan 8.310 nan 0.000 0.480 141 G N 3.751 112.586 108.800 0.057 0.000 2.602 141 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.310 141 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.310 141 G C 1.174 176.098 174.900 0.041 0.000 1.183 141 G CA 0.715 45.840 45.100 0.042 0.000 0.979 141 G HN 1.417 nan 8.290 nan 0.000 0.545 142 S N 1.011 116.730 115.700 0.032 0.000 2.558 142 S HA 0.221 4.690 4.470 -0.002 0.000 0.217 142 S C 0.777 175.401 174.600 0.039 0.000 0.975 142 S CA 1.340 59.557 58.200 0.029 0.000 0.912 142 S CB -0.174 63.039 63.200 0.022 0.000 0.776 142 S HN 0.720 nan 8.310 nan 0.000 0.526 143 E N 1.004 121.233 120.200 0.050 0.000 2.202 143 E HA 0.413 4.762 4.350 -0.002 0.000 0.272 143 E C -1.000 175.650 176.600 0.083 0.000 0.951 143 E CA -0.666 55.773 56.400 0.066 0.000 0.813 143 E CB 1.141 30.883 29.700 0.069 0.000 1.151 143 E HN 0.608 nan 8.360 nan 0.000 0.398 144 Q N 1.160 121.016 119.800 0.093 0.000 2.416 144 Q HA 0.796 5.135 4.340 -0.002 0.000 0.281 144 Q C -1.810 174.254 176.000 0.107 0.000 1.067 144 Q CA -1.230 54.635 55.803 0.102 0.000 0.809 144 Q CB 2.044 30.829 28.738 0.079 0.000 1.418 144 Q HN 0.448 nan 8.270 nan 0.000 0.411 145 A N 2.007 124.885 122.820 0.098 0.000 2.515 145 A HA 0.785 5.104 4.320 -0.002 0.000 0.298 145 A C -1.383 176.204 177.584 0.005 0.000 1.059 145 A CA -0.758 51.301 52.037 0.036 0.000 0.698 145 A CB 1.464 20.453 19.000 -0.018 0.000 1.289 145 A HN 0.707 nan 8.150 nan 0.000 0.404 146 I N 1.624 122.209 120.570 0.025 0.000 2.465 146 I HA 0.491 4.660 4.170 -0.002 0.000 0.291 146 I C -0.983 175.100 176.117 -0.056 0.000 1.014 146 I CA -0.976 60.344 61.300 0.033 0.000 1.093 146 I CB 2.118 40.226 38.000 0.180 0.000 1.267 146 I HN 0.327 nan 8.210 nan 0.000 0.431 147 V N 5.484 125.268 119.914 -0.215 0.000 2.444 147 V HA 0.676 4.795 4.120 -0.002 0.000 0.294 147 V C 0.147 175.983 176.094 -0.430 0.000 1.022 147 V CA -0.384 61.674 62.300 -0.404 0.000 0.850 147 V CB 1.604 33.099 31.823 -0.547 0.000 0.992 147 V HN 0.849 nan 8.190 nan 0.000 0.426 148 A N 3.690 126.071 122.820 -0.732 0.000 2.299 148 A HA 1.055 5.374 4.320 -0.002 0.000 0.332 148 A C 0.227 176.983 177.584 -1.380 0.000 1.131 148 A CA 0.036 51.615 52.037 -0.763 0.000 0.844 148 A CB 1.824 20.608 19.000 -0.360 0.000 1.251 148 A HN 1.299 nan 8.150 nan 0.000 0.486 149 G N -1.162 107.096 108.800 -0.903 0.000 2.550 149 G HA2 0.540 4.499 3.960 -0.002 0.000 0.293 149 G HA3 0.540 4.499 3.960 -0.002 0.000 0.293 149 G C -1.689 173.202 174.900 -0.015 0.000 1.402 149 G CA -0.167 44.486 45.100 -0.744 0.000 0.784 149 G HN 1.168 nan 8.290 nan 0.000 0.482 150 I N -0.192 120.481 120.570 0.172 0.000 2.865 150 I HA 0.769 4.938 4.170 -0.002 0.000 0.302 150 I C -1.192 175.018 176.117 0.155 0.000 1.140 150 I CA -0.853 60.620 61.300 0.288 0.000 1.021 150 I CB 2.297 40.497 38.000 0.332 0.000 1.233 150 I HN 0.919 nan 8.210 nan 0.000 0.427 151 E N 3.959 124.239 120.200 0.134 0.000 2.416 151 E HA 0.485 4.834 4.350 -0.002 0.000 0.280 151 E C -0.058 176.582 176.600 0.067 0.000 1.055 151 E CA -0.431 56.013 56.400 0.073 0.000 0.825 151 E CB 1.534 31.262 29.700 0.047 0.000 1.312 151 E HN 0.972 nan 8.360 nan 0.000 0.452 152 G N 0.381 109.196 108.800 0.026 0.000 2.148 152 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.254 152 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.254 152 G C -0.231 174.672 174.900 0.005 0.000 0.981 152 G CA 0.429 45.538 45.100 0.015 0.000 0.670 152 G HN 0.467 nan 8.290 nan 0.000 0.528 153 L N 2.787 124.006 121.223 -0.006 0.000 2.302 153 L HA 0.626 4.965 4.340 -0.002 0.000 0.285 153 L C 0.518 177.326 176.870 -0.103 0.000 1.090 153 L CA -0.273 54.547 54.840 -0.034 0.000 0.866 153 L CB 0.425 42.470 42.059 -0.023 0.000 1.244 153 L HN 0.086 nan 8.230 nan 0.000 0.435 154 T N 4.982 119.476 114.554 -0.100 0.000 2.794 154 T HA 0.543 4.892 4.350 -0.002 0.000 0.296 154 T C -0.018 174.574 174.700 -0.180 0.000 0.949 154 T CA -0.177 61.839 62.100 -0.139 0.000 1.101 154 T CB 0.858 69.668 68.868 -0.097 0.000 0.905 154 T HN 0.504 nan 8.240 nan 0.000 0.516 155 V N 2.157 121.898 119.914 -0.288 0.000 3.074 155 V HA 0.930 5.049 4.120 -0.002 0.000 0.314 155 V C -0.889 175.064 176.094 -0.236 0.000 1.117 155 V CA -1.224 60.866 62.300 -0.349 0.000 1.014 155 V CB 2.072 33.438 31.823 -0.760 0.000 1.057 155 V HN 0.842 nan 8.190 nan 0.000 0.438 156 L N 0.810 122.018 121.223 -0.025 0.000 2.592 156 L HA 0.620 4.959 4.340 -0.002 0.000 0.258 156 L C -1.262 175.694 176.870 0.143 0.000 0.926 156 L CA -0.503 54.368 54.840 0.053 0.000 0.885 156 L CB 2.170 44.144 42.059 -0.141 0.000 1.380 156 L HN 0.824 nan 8.230 nan 0.000 0.415 157 K N 2.153 122.594 120.400 0.068 0.000 2.274 157 K HA 0.353 4.672 4.320 -0.002 0.000 0.262 157 K C 0.422 176.943 176.600 -0.133 0.000 0.961 157 K CA -0.214 56.039 56.287 -0.057 0.000 0.833 157 K CB 2.010 34.386 32.500 -0.207 0.000 1.102 157 K HN 0.736 nan 8.250 nan 0.000 0.436 158 S N 0.253 115.885 115.700 -0.114 0.000 2.558 158 S HA 0.004 4.473 4.470 -0.002 0.000 0.217 158 S C 0.853 175.406 174.600 -0.077 0.000 0.975 158 S CA 0.170 58.286 58.200 -0.140 0.000 0.912 158 S CB 0.190 63.336 63.200 -0.090 0.000 0.776 158 S HN 0.665 nan 8.310 nan 0.000 0.526 159 T N -1.066 113.452 114.554 -0.059 0.000 2.658 159 T HA 0.498 4.847 4.350 -0.002 0.000 0.305 159 T C 0.044 174.724 174.700 -0.034 0.000 1.551 159 T CA 0.311 62.403 62.100 -0.014 0.000 0.985 159 T CB 0.746 69.633 68.868 0.032 0.000 1.731 159 T HN 1.070 nan 8.240 nan 0.000 0.486 160 G N 0.928 109.742 108.800 0.023 0.000 2.160 160 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.244 160 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.244 160 G C 0.015 174.763 174.900 -0.254 0.000 1.022 160 G CA 0.862 45.975 45.100 0.022 0.000 0.741 160 G HN 1.183 nan 8.290 nan 0.000 0.508 161 S N -0.754 114.826 115.700 -0.200 0.000 2.571 161 S HA 0.720 5.189 4.470 -0.002 0.000 0.284 161 S C -0.494 174.046 174.600 -0.100 0.000 1.128 161 S CA -0.336 57.731 58.200 -0.222 0.000 0.970 161 S CB 1.730 64.836 63.200 -0.156 0.000 1.039 161 S HN 0.406 nan 8.310 nan 0.000 0.485 162 E N 1.768 121.916 120.200 -0.086 0.000 2.392 162 E HA 0.609 4.958 4.350 -0.002 0.000 0.269 162 E C -1.902 174.784 176.600 0.144 0.000 0.924 162 E CA -0.787 55.654 56.400 0.069 0.000 0.784 162 E CB 2.147 31.906 29.700 0.099 0.000 1.292 162 E HN 0.447 nan 8.360 nan 0.000 0.447 163 F N 2.371 122.318 119.950 -0.005 0.000 3.240 163 F HA 0.264 4.790 4.527 -0.002 0.000 0.370 163 F C -1.670 174.257 175.800 0.211 0.000 1.271 163 F CA -0.198 57.799 58.000 -0.005 0.000 1.224 163 F CB 0.645 39.656 39.000 0.018 0.000 1.624 163 F HN 0.621 nan 8.300 nan 0.000 0.658 164 H N 1.679 120.635 119.070 -0.189 0.000 2.981 164 H HA 0.718 5.273 4.556 -0.002 0.000 0.327 164 H C 0.399 175.589 175.328 -0.229 0.000 1.342 164 H CA -1.309 54.652 56.048 -0.145 0.000 1.123 164 H CB 1.488 31.211 29.762 -0.065 0.000 1.851 164 H HN 0.809 nan 8.280 nan 0.000 0.531 165 G N -0.414 108.299 108.800 -0.144 0.000 2.157 165 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.248 165 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.248 165 G C -0.046 174.745 174.900 -0.181 0.000 0.979 165 G CA 0.094 45.115 45.100 -0.131 0.000 0.650 165 G HN 0.869 nan 8.290 nan 0.000 0.529 166 F N 1.148 120.963 119.950 -0.225 0.000 2.389 166 F HA 0.711 5.237 4.527 -0.002 0.000 0.337 166 F C -0.847 174.920 175.800 -0.054 0.000 1.112 166 F CA -3.158 54.750 58.000 -0.154 0.000 1.192 166 F CB -0.417 38.464 39.000 -0.198 0.000 1.185 166 F HN 0.033 nan 8.300 nan 0.000 0.552 167 P HA 0.116 nan 4.420 nan 0.000 0.267 167 P C -1.123 176.245 177.300 0.113 0.000 1.200 167 P CA -0.261 62.880 63.100 0.068 0.000 0.772 167 P CB 0.659 32.413 31.700 0.092 0.000 0.855 168 R N 2.098 122.615 120.500 0.029 0.000 2.312 168 R HA 0.242 4.581 4.340 -0.002 0.000 0.310 168 R C 0.243 176.572 176.300 0.047 0.000 1.064 168 R CA -0.621 55.511 56.100 0.054 0.000 0.983 168 R CB 0.746 31.029 30.300 -0.027 0.000 1.139 168 R HN 0.566 nan 8.270 nan 0.000 0.536 169 D N 1.096 121.544 120.400 0.080 0.000 2.539 169 D HA 0.025 4.664 4.640 -0.002 0.000 0.276 169 D C 0.834 177.118 176.300 -0.026 0.000 1.206 169 D CA -0.777 53.246 54.000 0.038 0.000 1.081 169 D CB 0.756 41.607 40.800 0.084 0.000 1.142 169 D HN 0.152 nan 8.370 nan 0.000 0.595 170 K N -1.179 119.131 120.400 -0.149 0.000 2.211 170 K HA -0.193 4.126 4.320 -0.002 0.000 0.204 170 K C 0.508 176.837 176.600 -0.451 0.000 1.047 170 K CA 1.174 57.243 56.287 -0.363 0.000 0.935 170 K CB -0.222 31.917 32.500 -0.601 0.000 0.728 170 K HN 0.457 nan 8.250 nan 0.000 0.452 171 Y N 0.143 120.469 120.300 0.044 0.000 2.607 171 Y HA 0.201 4.750 4.550 -0.002 0.000 0.266 171 Y C -0.059 175.880 175.900 0.064 0.000 1.178 171 Y CA -0.234 57.893 58.100 0.045 0.000 1.226 171 Y CB 0.760 39.242 38.460 0.037 0.000 1.144 171 Y HN -0.198 nan 8.280 nan 0.000 0.528 172 T N 0.333 114.985 114.554 0.164 0.000 2.767 172 T HA 0.294 4.643 4.350 -0.002 0.000 0.288 172 T C 1.056 175.849 174.700 0.155 0.000 0.963 172 T CA 0.045 62.258 62.100 0.187 0.000 1.019 172 T CB 1.174 70.177 68.868 0.226 0.000 0.923 172 T HN 0.410 nan 8.240 nan 0.000 0.468 173 T N 0.310 114.965 114.554 0.167 0.000 3.009 173 T HA 0.210 4.559 4.350 -0.002 0.000 0.267 173 T C 0.456 175.259 174.700 0.173 0.000 0.942 173 T CA -0.477 61.704 62.100 0.136 0.000 0.883 173 T CB -0.119 68.806 68.868 0.095 0.000 1.192 173 T HN 0.317 nan 8.240 nan 0.000 0.524 174 L N 3.629 124.990 121.223 0.230 0.000 2.540 174 L HA 0.296 4.635 4.340 -0.002 0.000 0.276 174 L C -0.036 177.068 176.870 0.391 0.000 1.212 174 L CA 0.357 55.358 54.840 0.269 0.000 0.893 174 L CB 0.228 42.401 42.059 0.190 0.000 1.138 174 L HN 0.182 nan 8.230 nan 0.000 0.491 175 Q N 4.297 124.278 119.800 0.301 0.000 2.259 175 Q HA 0.235 4.574 4.340 -0.002 0.000 0.249 175 Q C -0.365 175.850 176.000 0.359 0.000 0.914 175 Q CA -0.242 55.719 55.803 0.264 0.000 0.904 175 Q CB 1.015 29.857 28.738 0.173 0.000 1.213 175 Q HN 0.646 nan 8.270 nan 0.000 0.428 176 E N 0.657 121.021 120.200 0.273 0.000 2.404 176 E HA 0.218 4.567 4.350 -0.002 0.000 0.261 176 E C -0.245 176.510 176.600 0.258 0.000 1.074 176 E CA 0.216 56.795 56.400 0.298 0.000 0.917 176 E CB 0.814 30.565 29.700 0.085 0.000 0.965 176 E HN 0.383 nan 8.360 nan 0.000 0.433 177 T N -0.608 114.130 114.554 0.306 0.000 2.889 177 T HA 0.240 4.589 4.350 -0.002 0.000 0.315 177 T C 0.022 174.893 174.700 0.285 0.000 1.291 177 T CA -0.471 61.779 62.100 0.251 0.000 1.028 177 T CB 1.453 70.468 68.868 0.244 0.000 1.235 177 T HN 0.538 nan 8.240 nan 0.000 0.491 178 T N -0.454 114.231 114.554 0.218 0.000 3.084 178 T HA 0.374 4.723 4.350 -0.002 0.000 0.270 178 T C -0.227 174.581 174.700 0.179 0.000 1.008 178 T CA -0.201 62.036 62.100 0.230 0.000 0.900 178 T CB 0.098 69.067 68.868 0.168 0.000 1.084 178 T HN 0.469 nan 8.240 nan 0.000 0.538 179 D N 1.423 121.919 120.400 0.160 0.000 2.354 179 D HA 0.311 4.950 4.640 -0.002 0.000 0.230 179 D C -0.584 175.803 176.300 0.144 0.000 1.361 179 D CA -0.453 53.627 54.000 0.135 0.000 0.992 179 D CB 1.429 42.307 40.800 0.130 0.000 1.409 179 D HN 0.638 nan 8.370 nan 0.000 0.573 180 R N 2.072 122.635 120.500 0.106 0.000 2.817 180 R HA 0.653 4.992 4.340 -0.002 0.000 0.268 180 R C -0.674 175.623 176.300 -0.006 0.000 1.027 180 R CA -0.946 55.219 56.100 0.107 0.000 0.928 180 R CB 1.017 31.385 30.300 0.113 0.000 1.228 180 R HN 0.127 nan 8.270 nan 0.000 0.469 181 I N 1.430 121.947 120.570 -0.089 0.000 2.519 181 I HA 0.182 4.351 4.170 -0.002 0.000 0.287 181 I C -0.637 175.366 176.117 -0.190 0.000 1.047 181 I CA -0.916 60.230 61.300 -0.258 0.000 1.381 181 I CB 1.483 39.143 38.000 -0.568 0.000 1.417 181 I HN 0.408 nan 8.210 nan 0.000 0.540 182 L N 7.284 128.402 121.223 -0.175 0.000 2.345 182 L HA 0.683 5.022 4.340 -0.002 0.000 0.274 182 L C -0.549 176.319 176.870 -0.004 0.000 0.999 182 L CA -0.096 54.685 54.840 -0.098 0.000 0.849 182 L CB 0.997 42.983 42.059 -0.122 0.000 1.220 182 L HN 0.617 nan 8.230 nan 0.000 0.422 183 A N 3.133 125.913 122.820 -0.067 0.000 2.371 183 A HA 0.884 5.203 4.320 -0.002 0.000 0.311 183 A C -0.484 177.054 177.584 -0.076 0.000 1.068 183 A CA -0.276 51.715 52.037 -0.076 0.000 0.744 183 A CB 1.757 20.632 19.000 -0.209 0.000 1.239 183 A HN 0.636 nan 8.150 nan 0.000 0.435 184 T N 0.116 114.591 114.554 -0.132 0.000 2.762 184 T HA 0.528 4.877 4.350 -0.002 0.000 0.301 184 T C -2.096 172.480 174.700 -0.206 0.000 1.299 184 T CA -0.545 61.460 62.100 -0.159 0.000 1.005 184 T CB 1.538 70.335 68.868 -0.118 0.000 1.377 184 T HN 0.535 nan 8.240 nan 0.000 0.504 185 D N 1.918 122.213 120.400 -0.174 0.000 2.381 185 D HA 0.411 5.050 4.640 -0.002 0.000 0.235 185 D C -0.312 175.910 176.300 -0.131 0.000 1.068 185 D CA -0.147 53.760 54.000 -0.154 0.000 0.832 185 D CB 1.835 42.554 40.800 -0.135 0.000 1.101 185 D HN 0.329 nan 8.370 nan 0.000 0.515 186 V N 2.354 122.184 119.914 -0.140 0.000 2.421 186 V HA 0.120 4.239 4.120 -0.002 0.000 0.271 186 V C 0.504 176.584 176.094 -0.023 0.000 1.031 186 V CA 0.274 62.517 62.300 -0.094 0.000 1.032 186 V CB 0.419 32.172 31.823 -0.117 0.000 1.009 186 V HN 0.409 nan 8.190 nan 0.000 0.477 187 S N 4.240 119.939 115.700 -0.002 0.000 2.640 187 S HA 0.810 5.279 4.470 -0.002 0.000 0.320 187 S C -0.043 174.595 174.600 0.064 0.000 1.097 187 S CA -0.356 57.863 58.200 0.032 0.000 1.092 187 S CB 1.490 64.698 63.200 0.014 0.000 0.988 187 S HN 1.009 nan 8.310 nan 0.000 0.470 188 A N 3.900 126.794 122.820 0.123 0.000 2.475 188 A HA 0.897 5.216 4.320 -0.002 0.000 0.301 188 A C -0.726 176.981 177.584 0.204 0.000 1.059 188 A CA -0.898 51.259 52.037 0.200 0.000 0.710 188 A CB 1.433 20.605 19.000 0.286 0.000 1.288 188 A HN 0.722 nan 8.150 nan 0.000 0.408 189 R N 0.411 121.041 120.500 0.218 0.000 2.564 189 R HA 0.498 4.837 4.340 -0.002 0.000 0.284 189 R C -1.889 174.593 176.300 0.304 0.000 1.031 189 R CA -0.320 55.817 56.100 0.061 0.000 0.904 189 R CB 1.869 32.276 30.300 0.179 0.000 1.199 189 R HN 0.841 nan 8.270 nan 0.000 0.443 190 W N 1.457 122.811 121.300 0.090 0.000 2.819 190 W HA 0.605 5.264 4.660 -0.002 0.000 0.337 190 W C -0.757 175.673 176.519 -0.149 0.000 1.077 190 W CA -1.283 56.069 57.345 0.011 0.000 1.226 190 W CB 0.880 30.262 29.460 -0.131 0.000 1.419 190 W HN 0.276 nan 8.180 nan 0.000 0.502 191 R N 2.622 123.185 120.500 0.104 0.000 2.346 191 R HA 0.380 4.719 4.340 -0.002 0.000 0.311 191 R C -1.237 175.026 176.300 -0.061 0.000 0.983 191 R CA -0.675 55.364 56.100 -0.101 0.000 0.880 191 R CB 0.662 30.939 30.300 -0.038 0.000 1.100 191 R HN 0.660 nan 8.270 nan 0.000 0.453 192 Y N 2.391 122.755 120.300 0.106 0.000 2.299 192 Y HA 0.086 4.636 4.550 -0.001 0.000 0.326 192 Y C 1.275 177.210 175.900 0.059 0.000 1.164 192 Y CA -0.426 57.756 58.100 0.136 0.000 1.234 192 Y CB 1.219 39.790 38.460 0.185 0.000 1.219 192 Y HN 0.649 nan 8.280 nan 0.000 0.497 193 N N -0.214 118.632 118.700 0.244 0.000 2.268 193 N HA 0.041 4.780 4.740 -0.002 0.000 0.204 193 N C -0.244 175.337 175.510 0.119 0.000 1.124 193 N CA 0.144 53.276 53.050 0.137 0.000 0.838 193 N CB 0.650 39.207 38.487 0.116 0.000 0.994 193 N HN 0.513 nan 8.380 nan 0.000 0.489 194 T N -0.637 114.002 114.554 0.142 0.000 3.087 194 T HA 0.099 4.448 4.350 -0.002 0.000 0.351 194 T C 0.330 175.068 174.700 0.064 0.000 1.520 194 T CA -0.732 61.416 62.100 0.079 0.000 1.111 194 T CB 1.440 70.329 68.868 0.034 0.000 1.353 194 T HN -0.005 nan 8.240 nan 0.000 0.481 195 V N 0.869 120.823 119.914 0.067 0.000 3.573 195 V HA 0.472 4.591 4.120 -0.002 0.000 0.270 195 V C 0.773 176.853 176.094 -0.023 0.000 1.221 195 V CA 0.591 62.960 62.300 0.114 0.000 1.163 195 V CB -0.511 31.399 31.823 0.146 0.000 0.847 195 V HN 0.669 nan 8.190 nan 0.000 0.468 196 E N 1.296 121.434 120.200 -0.103 0.000 1.964 196 E HA 0.513 4.862 4.350 -0.002 0.000 0.264 196 E C -0.662 175.748 176.600 -0.317 0.000 1.120 196 E CA 0.079 56.379 56.400 -0.166 0.000 1.061 196 E CB 0.527 30.176 29.700 -0.086 0.000 1.190 196 E HN 0.505 nan 8.360 nan 0.000 0.459 197 V N 1.103 120.623 119.914 -0.657 0.000 2.962 197 V HA 0.256 4.375 4.120 -0.002 0.000 0.313 197 V C -0.138 175.432 176.094 -0.872 0.000 1.099 197 V CA -1.102 60.700 62.300 -0.830 0.000 0.971 197 V CB 2.279 33.338 31.823 -1.272 0.000 1.028 197 V HN 0.267 nan 8.190 nan 0.000 0.430 198 D N 1.750 121.869 120.400 -0.468 0.000 2.631 198 D HA 0.194 4.833 4.640 -0.002 0.000 0.227 198 D C 0.934 177.144 176.300 -0.150 0.000 1.146 198 D CA -0.225 53.633 54.000 -0.237 0.000 1.009 198 D CB 0.079 40.829 40.800 -0.082 0.000 1.057 198 D HN 0.349 nan 8.370 nan 0.000 0.509 199 F N 0.999 120.949 119.950 -0.001 0.000 2.082 199 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 199 F C 2.084 177.994 175.800 0.183 0.000 1.091 199 F CA 1.296 59.338 58.000 0.071 0.000 1.230 199 F CB -0.392 38.643 39.000 0.057 0.000 0.983 199 F HN 0.281 nan 8.300 nan 0.000 0.485 200 D N -0.229 120.364 120.400 0.322 0.000 2.097 200 D HA -0.097 4.542 4.640 -0.002 0.000 0.197 200 D C 2.382 178.841 176.300 0.264 0.000 0.984 200 D CA 1.475 55.644 54.000 0.280 0.000 0.826 200 D CB -0.724 40.196 40.800 0.200 0.000 0.973 200 D HN 0.254 nan 8.370 nan 0.000 0.460 201 A N 0.665 123.593 122.820 0.179 0.000 1.902 201 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 201 A C 2.522 180.202 177.584 0.161 0.000 1.181 201 A CA 1.230 53.353 52.037 0.143 0.000 0.623 201 A CB -0.690 18.365 19.000 0.091 0.000 0.818 201 A HN 0.147 nan 8.150 nan 0.000 0.443 202 V N -1.434 118.582 119.914 0.170 0.000 2.358 202 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 202 V C 2.325 178.472 176.094 0.089 0.000 1.047 202 V CA 1.954 64.310 62.300 0.093 0.000 1.035 202 V CB -1.112 30.779 31.823 0.113 0.000 0.658 202 V HN 0.713 nan 8.190 nan 0.000 0.452 203 Y N 1.689 122.121 120.300 0.219 0.000 2.114 203 Y HA -0.313 4.236 4.550 -0.002 0.000 0.282 203 Y C 2.409 178.383 175.900 0.123 0.000 1.165 203 Y CA 2.011 60.285 58.100 0.290 0.000 1.148 203 Y CB -0.534 38.151 38.460 0.374 0.000 0.972 203 Y HN 0.150 nan 8.280 nan 0.000 0.504 204 A N -0.938 121.997 122.820 0.191 0.000 1.902 204 A HA -0.207 4.113 4.320 -0.002 0.000 0.217 204 A C 2.484 180.033 177.584 -0.057 0.000 1.181 204 A CA 1.962 54.029 52.037 0.049 0.000 0.623 204 A CB -1.426 17.648 19.000 0.123 0.000 0.818 204 A HN 0.548 nan 8.150 nan 0.000 0.443 205 S N -0.621 115.071 115.700 -0.013 0.000 2.348 205 S HA -0.136 4.333 4.470 -0.002 0.000 0.221 205 S C 1.940 176.484 174.600 -0.094 0.000 1.033 205 S CA 1.687 59.894 58.200 0.012 0.000 1.010 205 S CB -0.587 62.735 63.200 0.204 0.000 0.891 205 S HN 0.302 nan 8.310 nan 0.000 0.442 206 V N 2.787 122.527 119.914 -0.291 0.000 2.282 206 V HA -0.204 3.915 4.120 -0.002 0.000 0.249 206 V C 2.731 178.595 176.094 -0.383 0.000 1.057 206 V CA 2.401 64.407 62.300 -0.491 0.000 1.032 206 V CB -0.889 30.285 31.823 -1.081 0.000 0.645 206 V HN 0.532 nan 8.190 nan 0.000 0.447 207 R N 0.247 120.507 120.500 -0.401 0.000 2.083 207 R HA -0.169 4.170 4.340 -0.002 0.000 0.237 207 R C 2.315 178.511 176.300 -0.174 0.000 1.137 207 R CA 2.038 57.953 56.100 -0.307 0.000 0.951 207 R CB -0.787 29.284 30.300 -0.382 0.000 0.851 207 R HN 0.538 nan 8.270 nan 0.000 0.434 208 G N 0.819 109.537 108.800 -0.137 0.000 2.408 208 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 208 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 208 G C 1.496 176.358 174.900 -0.063 0.000 1.150 208 G CA 0.528 45.582 45.100 -0.077 0.000 0.776 208 G HN 0.243 nan 8.290 nan 0.000 0.542 209 L N -0.127 121.048 121.223 -0.080 0.000 2.056 209 L HA 0.018 4.357 4.340 -0.002 0.000 0.207 209 L C 2.890 179.725 176.870 -0.058 0.000 1.078 209 L CA 0.533 55.334 54.840 -0.065 0.000 0.749 209 L CB -0.361 41.655 42.059 -0.072 0.000 0.901 209 L HN 0.186 nan 8.230 nan 0.000 0.433 210 L N -1.084 120.088 121.223 -0.085 0.000 2.017 210 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 210 L C 2.523 179.397 176.870 0.007 0.000 1.073 210 L CA 0.743 55.553 54.840 -0.050 0.000 0.745 210 L CB -0.470 41.541 42.059 -0.080 0.000 0.894 210 L HN 0.219 nan 8.230 nan 0.000 0.432 211 L N 0.218 121.432 121.223 -0.015 0.000 2.046 211 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 211 L C 2.576 179.497 176.870 0.084 0.000 1.077 211 L CA 1.709 56.564 54.840 0.025 0.000 0.747 211 L CB -0.931 41.119 42.059 -0.015 0.000 0.896 211 L HN 0.233 nan 8.230 nan 0.000 0.432 212 K N -0.656 119.765 120.400 0.036 0.000 2.026 212 K HA -0.165 4.155 4.320 -0.002 0.000 0.208 212 K C 2.022 178.646 176.600 0.039 0.000 1.048 212 K CA 1.425 57.730 56.287 0.031 0.000 0.929 212 K CB -0.085 32.416 32.500 0.002 0.000 0.713 212 K HN 0.253 nan 8.250 nan 0.000 0.439 213 A N 0.669 123.511 122.820 0.037 0.000 1.933 213 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 213 A C 1.993 179.609 177.584 0.053 0.000 1.175 213 A CA 1.362 53.417 52.037 0.030 0.000 0.628 213 A CB -0.779 18.230 19.000 0.015 0.000 0.814 213 A HN 0.555 nan 8.150 nan 0.000 0.444 214 F N 0.824 120.751 119.950 -0.037 0.000 2.113 214 F HA 0.003 4.529 4.527 -0.002 0.000 0.297 214 F C 2.462 178.240 175.800 -0.036 0.000 1.103 214 F CA 1.304 59.281 58.000 -0.039 0.000 1.248 214 F CB -0.360 38.611 39.000 -0.047 0.000 0.999 214 F HN 0.235 nan 8.300 nan 0.000 0.475 215 A N 0.130 122.983 122.820 0.054 0.000 1.897 215 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 215 A C 2.002 179.532 177.584 -0.090 0.000 1.181 215 A CA 1.664 53.679 52.037 -0.036 0.000 0.620 215 A CB -0.733 18.316 19.000 0.081 0.000 0.821 215 A HN 0.571 nan 8.150 nan 0.000 0.443 216 E N -0.366 119.807 120.200 -0.045 0.000 2.478 216 E HA 0.031 4.380 4.350 -0.002 0.000 0.194 216 E C -0.296 176.287 176.600 -0.029 0.000 1.045 216 E CA 0.139 56.522 56.400 -0.029 0.000 0.868 216 E CB 0.022 29.718 29.700 -0.008 0.000 0.885 216 E HN 0.351 nan 8.360 nan 0.000 0.505 217 T N 1.259 115.774 114.554 -0.065 0.000 2.749 217 T HA 0.052 4.401 4.350 -0.002 0.000 0.295 217 T C -0.447 174.221 174.700 -0.054 0.000 0.936 217 T CA -0.273 61.802 62.100 -0.042 0.000 1.060 217 T CB 0.354 69.189 68.868 -0.054 0.000 0.904 217 T HN 0.115 nan 8.240 nan 0.000 0.500 218 H N 2.813 121.846 119.070 -0.061 0.000 3.086 218 H HA 0.297 4.852 4.556 -0.002 0.000 0.265 218 H C 0.424 175.724 175.328 -0.047 0.000 1.092 218 H CA 0.081 56.097 56.048 -0.054 0.000 1.487 218 H CB 0.131 29.880 29.762 -0.021 0.000 1.514 218 H HN 0.479 nan 8.280 nan 0.000 0.497 219 S N 4.801 120.258 115.700 -0.406 0.000 2.505 219 S HA 0.130 4.599 4.470 -0.002 0.000 0.276 219 S C 1.074 175.522 174.600 -0.253 0.000 1.274 219 S CA -0.671 57.364 58.200 -0.275 0.000 1.053 219 S CB 0.132 63.182 63.200 -0.250 0.000 0.919 219 S HN 0.796 nan 8.310 nan 0.000 0.490 220 L N 3.886 125.044 121.223 -0.108 0.000 2.640 220 L HA 0.505 4.844 4.340 -0.002 0.000 0.230 220 L C 0.611 177.501 176.870 0.033 0.000 1.123 220 L CA -0.013 54.785 54.840 -0.071 0.000 0.900 220 L CB -0.027 42.005 42.059 -0.045 0.000 1.146 220 L HN 0.760 nan 8.230 nan 0.000 0.484 221 A N -0.826 122.017 122.820 0.039 0.000 2.571 221 A HA 0.234 4.553 4.320 -0.002 0.000 0.296 221 A C -0.035 177.547 177.584 -0.003 0.000 1.005 221 A CA -0.630 51.463 52.037 0.093 0.000 0.682 221 A CB 0.384 19.492 19.000 0.181 0.000 1.292 221 A HN -0.066 nan 8.150 nan 0.000 0.420 222 L N 0.191 121.381 121.223 -0.054 0.000 2.083 222 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 222 L C 2.447 179.323 176.870 0.011 0.000 1.083 222 L CA 2.194 57.013 54.840 -0.035 0.000 0.752 222 L CB -0.193 41.826 42.059 -0.068 0.000 0.899 222 L HN 1.044 nan 8.230 nan 0.000 0.433 223 Q N -0.750 119.060 119.800 0.016 0.000 2.096 223 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 223 Q C 2.173 178.217 176.000 0.073 0.000 0.982 223 Q CA 1.579 57.407 55.803 0.042 0.000 0.850 223 Q CB -0.199 28.561 28.738 0.038 0.000 0.901 223 Q HN 0.381 nan 8.270 nan 0.000 0.422 224 Q N -0.342 119.493 119.800 0.059 0.000 2.046 224 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 224 Q C 2.022 178.086 176.000 0.107 0.000 0.975 224 Q CA 1.742 57.593 55.803 0.080 0.000 0.836 224 Q CB -0.216 28.547 28.738 0.041 0.000 0.896 224 Q HN 0.417 nan 8.270 nan 0.000 0.428 225 T N 1.416 116.001 114.554 0.051 0.000 2.720 225 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 225 T C 1.799 176.551 174.700 0.086 0.000 1.037 225 T CA 1.651 63.775 62.100 0.039 0.000 1.144 225 T CB -0.235 68.631 68.868 -0.003 0.000 0.864 225 T HN 0.333 nan 8.240 nan 0.000 0.444 226 M N -0.118 119.540 119.600 0.097 0.000 2.117 226 M HA -0.138 4.341 4.480 -0.002 0.000 0.262 226 M C 2.162 178.518 176.300 0.094 0.000 1.065 226 M CA 1.644 56.998 55.300 0.090 0.000 1.114 226 M CB -0.277 32.369 32.600 0.076 0.000 1.361 226 M HN 0.312 nan 8.290 nan 0.000 0.408 227 Y N 1.469 121.776 120.300 0.011 0.000 2.128 227 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 227 Y C 2.140 178.045 175.900 0.009 0.000 1.154 227 Y CA 2.050 60.155 58.100 0.008 0.000 1.149 227 Y CB -0.257 38.208 38.460 0.008 0.000 0.976 227 Y HN 0.303 nan 8.280 nan 0.000 0.505 228 E N -0.128 120.088 120.200 0.026 0.000 2.150 228 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 228 E C 2.207 178.754 176.600 -0.088 0.000 0.985 228 E CA 1.507 57.873 56.400 -0.056 0.000 0.814 228 E CB -0.387 29.335 29.700 0.035 0.000 0.752 228 E HN 0.624 nan 8.360 nan 0.000 0.466 229 M N -0.255 119.320 119.600 -0.041 0.000 2.132 229 M HA -0.040 4.439 4.480 -0.002 0.000 0.263 229 M C 2.321 178.569 176.300 -0.086 0.000 1.065 229 M CA 1.696 56.975 55.300 -0.034 0.000 1.122 229 M CB -0.361 32.250 32.600 0.018 0.000 1.365 229 M HN 0.105 nan 8.290 nan 0.000 0.411 230 G N -0.356 108.376 108.800 -0.112 0.000 2.448 230 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 230 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 230 G C 1.600 176.384 174.900 -0.193 0.000 1.135 230 G CA 0.420 45.442 45.100 -0.130 0.000 0.784 230 G HN 0.357 nan 8.290 nan 0.000 0.543 231 R N 0.397 120.712 120.500 -0.307 0.000 2.066 231 R HA 0.087 4.426 4.340 -0.002 0.000 0.232 231 R C 2.872 179.074 176.300 -0.165 0.000 1.131 231 R CA 1.319 57.233 56.100 -0.310 0.000 0.955 231 R CB -0.362 29.669 30.300 -0.448 0.000 0.851 231 R HN 0.235 nan 8.270 nan 0.000 0.432 232 A N 0.382 123.122 122.820 -0.133 0.000 1.917 232 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 232 A C 2.248 179.789 177.584 -0.073 0.000 1.182 232 A CA 1.802 53.786 52.037 -0.088 0.000 0.633 232 A CB -0.640 18.317 19.000 -0.071 0.000 0.819 232 A HN 0.243 nan 8.150 nan 0.000 0.448 233 V N 0.452 120.318 119.914 -0.081 0.000 2.270 233 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 233 V C 2.441 178.534 176.094 -0.002 0.000 1.043 233 V CA 1.768 64.037 62.300 -0.051 0.000 1.014 233 V CB -0.613 31.116 31.823 -0.157 0.000 0.645 233 V HN 0.521 nan 8.190 nan 0.000 0.447 234 I N 0.158 120.705 120.570 -0.039 0.000 2.226 234 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 234 I C 2.457 178.566 176.117 -0.014 0.000 1.100 234 I CA 1.578 62.871 61.300 -0.012 0.000 1.374 234 I CB -1.278 36.705 38.000 -0.028 0.000 1.057 234 I HN 0.470 nan 8.210 nan 0.000 0.413 235 E N 0.009 120.183 120.200 -0.043 0.000 2.268 235 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 235 E C 1.838 178.395 176.600 -0.072 0.000 0.995 235 E CA 1.332 57.703 56.400 -0.048 0.000 0.836 235 E CB 0.046 29.713 29.700 -0.056 0.000 0.763 235 E HN 0.459 nan 8.360 nan 0.000 0.491 236 T N -0.941 113.554 114.554 -0.098 0.000 3.040 236 T HA 0.029 4.378 4.350 -0.002 0.000 0.252 236 T C -0.074 174.381 174.700 -0.409 0.000 1.064 236 T CA 0.440 62.395 62.100 -0.242 0.000 1.110 236 T CB 0.094 68.787 68.868 -0.292 0.000 0.921 236 T HN 0.105 nan 8.240 nan 0.000 0.480 237 H N 0.653 119.696 119.070 -0.045 0.000 2.685 237 H HA 0.315 4.870 4.556 -0.002 0.000 0.307 237 H C -2.078 173.260 175.328 0.017 0.000 1.017 237 H CA -1.946 54.093 56.048 -0.014 0.000 1.237 237 H CB 1.667 31.418 29.762 -0.019 0.000 1.409 237 H HN -0.057 nan 8.280 nan 0.000 0.488 238 P HA -0.160 nan 4.420 nan 0.000 0.223 238 P C 1.195 178.567 177.300 0.120 0.000 1.151 238 P CA 0.847 63.995 63.100 0.080 0.000 0.787 238 P CB 0.476 32.201 31.700 0.042 0.000 0.788 239 E N -0.322 119.980 120.200 0.170 0.000 2.511 239 E HA -0.027 4.322 4.350 -0.002 0.000 0.196 239 E C 0.394 177.181 176.600 0.312 0.000 1.066 239 E CA 0.391 56.918 56.400 0.212 0.000 0.871 239 E CB -0.343 29.469 29.700 0.188 0.000 0.863 239 E HN 0.311 nan 8.360 nan 0.000 0.520 240 I N 2.104 122.824 120.570 0.250 0.000 2.339 240 I HA 0.106 4.275 4.170 -0.002 0.000 0.290 240 I C 0.338 176.539 176.117 0.141 0.000 0.994 240 I CA -0.552 60.865 61.300 0.196 0.000 1.191 240 I CB 1.520 39.589 38.000 0.116 0.000 1.343 240 I HN -0.269 nan 8.210 nan 0.000 0.458 241 D N 4.457 124.939 120.400 0.136 0.000 2.305 241 D HA 0.011 4.650 4.640 -0.002 0.000 0.206 241 D C 0.166 176.538 176.300 0.121 0.000 0.974 241 D CA 0.958 55.029 54.000 0.118 0.000 0.871 241 D CB 0.509 41.377 40.800 0.114 0.000 0.947 241 D HN 0.741 nan 8.370 nan 0.000 0.516 242 E N -0.837 119.453 120.200 0.150 0.000 2.396 242 E HA 0.390 4.739 4.350 -0.002 0.000 0.280 242 E C -1.317 175.399 176.600 0.193 0.000 1.065 242 E CA -0.799 55.686 56.400 0.142 0.000 0.831 242 E CB 1.434 31.223 29.700 0.148 0.000 1.272 242 E HN -0.056 nan 8.360 nan 0.000 0.443 243 I N 0.801 121.446 120.570 0.124 0.000 2.534 243 I HA 0.441 4.611 4.170 -0.002 0.000 0.288 243 I C -1.641 174.498 176.117 0.036 0.000 1.077 243 I CA -0.714 60.686 61.300 0.168 0.000 1.051 243 I CB 1.468 39.555 38.000 0.144 0.000 1.234 243 I HN 0.507 nan 8.210 nan 0.000 0.425 244 K N 8.069 128.460 120.400 -0.014 0.000 2.182 244 K HA 0.672 4.991 4.320 -0.002 0.000 0.262 244 K C -1.165 175.419 176.600 -0.027 0.000 0.957 244 K CA -0.621 55.576 56.287 -0.150 0.000 0.842 244 K CB 2.122 34.342 32.500 -0.467 0.000 1.099 244 K HN 0.567 nan 8.250 nan 0.000 0.438 245 M N 0.972 120.554 119.600 -0.029 0.000 2.457 245 M HA 0.241 4.720 4.480 -0.002 0.000 0.300 245 M C -0.777 175.519 176.300 -0.007 0.000 1.141 245 M CA -0.650 54.654 55.300 0.007 0.000 0.901 245 M CB 2.485 35.099 32.600 0.023 0.000 1.687 245 M HN 0.420 nan 8.290 nan 0.000 0.449 246 S N 3.819 119.521 115.700 0.003 0.000 2.745 246 S HA 0.662 5.131 4.470 -0.002 0.000 0.283 246 S C -1.436 173.164 174.600 0.000 0.000 1.170 246 S CA -0.646 57.555 58.200 0.003 0.000 1.119 246 S CB 0.332 63.537 63.200 0.008 0.000 1.035 246 S HN 0.663 nan 8.310 nan 0.000 0.483 247 L N 7.071 128.294 121.223 -0.000 0.000 2.319 247 L HA 0.571 4.910 4.340 -0.002 0.000 0.281 247 L C -2.200 174.663 176.870 -0.012 0.000 1.005 247 L CA -2.105 52.725 54.840 -0.017 0.000 0.828 247 L CB 2.092 44.146 42.059 -0.008 0.000 1.227 247 L HN 0.443 nan 8.230 nan 0.000 0.415 248 P HA 0.090 nan 4.420 nan 0.000 0.281 248 P C -1.099 176.156 177.300 -0.076 0.000 1.249 248 P CA -0.561 62.537 63.100 -0.003 0.000 0.810 248 P CB 1.312 32.922 31.700 -0.151 0.000 1.008 249 N N 2.434 121.073 118.700 -0.101 0.000 2.589 249 N HA 0.088 4.827 4.740 -0.002 0.000 0.232 249 N C -0.540 174.709 175.510 -0.435 0.000 1.015 249 N CA -0.208 52.690 53.050 -0.253 0.000 0.931 249 N CB 0.189 38.495 38.487 -0.301 0.000 1.150 249 N HN 0.202 nan 8.380 nan 0.000 0.512 250 K N 3.209 123.433 120.400 -0.292 0.000 2.262 250 K HA 0.095 4.414 4.320 -0.002 0.000 0.288 250 K C -0.375 176.084 176.600 -0.235 0.000 1.090 250 K CA -0.399 55.736 56.287 -0.253 0.000 0.918 250 K CB 0.139 32.563 32.500 -0.127 0.000 1.139 250 K HN 0.506 nan 8.250 nan 0.000 0.462 251 H N 1.625 120.581 119.070 -0.189 0.000 2.964 251 H HA -0.006 4.549 4.556 -0.002 0.000 0.328 251 H C -0.451 174.539 175.328 -0.564 0.000 1.030 251 H CA 0.371 56.154 56.048 -0.442 0.000 1.445 251 H CB 0.236 29.535 29.762 -0.772 0.000 1.449 251 H HN 0.395 nan 8.280 nan 0.000 0.581 252 H N 3.150 121.989 119.070 -0.385 0.000 2.786 252 H HA 0.184 4.739 4.556 -0.002 0.000 0.284 252 H C -0.865 174.469 175.328 0.011 0.000 1.104 252 H CA -0.623 55.313 56.048 -0.186 0.000 1.339 252 H CB -0.154 29.476 29.762 -0.219 0.000 1.427 252 H HN 0.455 nan 8.280 nan 0.000 0.497 253 F N 2.309 122.432 119.950 0.289 0.000 2.467 253 F HA 0.078 4.604 4.527 -0.001 0.000 0.362 253 F C 0.549 176.542 175.800 0.322 0.000 1.090 253 F CA -0.763 57.422 58.000 0.308 0.000 1.202 253 F CB 0.441 39.593 39.000 0.253 0.000 1.113 253 F HN 0.355 nan 8.300 nan 0.000 0.541 254 L N 5.449 126.901 121.223 0.383 0.000 2.456 254 L HA 0.210 4.549 4.340 -0.002 0.000 0.277 254 L C -0.310 176.591 176.870 0.051 0.000 1.124 254 L CA 0.120 54.936 54.840 -0.039 0.000 0.880 254 L CB -0.101 41.938 42.059 -0.033 0.000 1.192 254 L HN 0.346 nan 8.230 nan 0.000 0.463 255 V N 4.406 124.326 119.914 0.011 0.000 2.673 255 V HA -0.003 4.116 4.120 -0.002 0.000 0.303 255 V C 0.345 176.456 176.094 0.028 0.000 1.046 255 V CA -0.317 62.026 62.300 0.073 0.000 1.126 255 V CB 0.841 32.724 31.823 0.100 0.000 0.934 255 V HN 0.749 nan 8.190 nan 0.000 0.487 256 D N 4.270 124.683 120.400 0.021 0.000 2.336 256 D HA 0.212 4.852 4.640 -0.002 0.000 0.249 256 D C 0.499 176.753 176.300 -0.077 0.000 1.213 256 D CA 0.112 54.089 54.000 -0.038 0.000 0.870 256 D CB 0.748 41.506 40.800 -0.070 0.000 1.076 256 D HN 0.457 nan 8.370 nan 0.000 0.483 257 L N 3.235 124.423 121.223 -0.059 0.000 2.693 257 L HA 0.153 4.492 4.340 -0.002 0.000 0.235 257 L C 2.112 178.868 176.870 -0.191 0.000 1.127 257 L CA -0.215 54.610 54.840 -0.024 0.000 0.914 257 L CB -0.023 42.129 42.059 0.154 0.000 1.193 257 L HN 0.500 nan 8.230 nan 0.000 0.502 258 Q N 1.708 121.386 119.800 -0.205 0.000 2.096 258 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 258 Q C -0.603 175.236 176.000 -0.269 0.000 0.982 258 Q CA 1.824 57.523 55.803 -0.173 0.000 0.850 258 Q CB -0.534 28.128 28.738 -0.128 0.000 0.901 258 Q HN 0.305 nan 8.270 nan 0.000 0.422 259 P HA -0.144 nan 4.420 nan 0.000 0.221 259 P C -0.060 176.996 177.300 -0.407 0.000 1.145 259 P CA 1.213 63.999 63.100 -0.523 0.000 0.795 259 P CB -0.112 31.148 31.700 -0.733 0.000 0.775 260 F N -2.500 117.446 119.950 -0.007 0.000 2.693 260 F HA 0.390 4.916 4.527 -0.002 0.000 0.303 260 F C 1.617 177.415 175.800 -0.004 0.000 1.097 260 F CA -0.014 57.983 58.000 -0.006 0.000 1.330 260 F CB -0.330 38.667 39.000 -0.006 0.000 1.067 260 F HN -0.076 nan 8.300 nan 0.000 0.565 261 G N 0.817 109.654 108.800 0.061 0.000 2.143 261 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 261 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 261 G C -0.075 174.855 174.900 0.050 0.000 0.991 261 G CA -0.107 45.019 45.100 0.045 0.000 0.689 261 G HN 0.435 nan 8.290 nan 0.000 0.522 262 Q N -0.186 119.650 119.800 0.061 0.000 2.486 262 Q HA 0.628 4.967 4.340 -0.002 0.000 0.274 262 Q C -0.575 175.441 176.000 0.026 0.000 1.076 262 Q CA -0.607 55.232 55.803 0.059 0.000 0.872 262 Q CB 1.522 30.323 28.738 0.104 0.000 1.383 262 Q HN 0.424 nan 8.270 nan 0.000 0.478 263 D N -0.497 119.918 120.400 0.026 0.000 2.493 263 D HA 0.272 4.911 4.640 -0.002 0.000 0.239 263 D C -0.948 175.358 176.300 0.010 0.000 1.049 263 D CA -0.666 53.340 54.000 0.010 0.000 1.008 263 D CB 1.174 41.980 40.800 0.010 0.000 1.398 263 D HN 0.343 nan 8.370 nan 0.000 0.513 264 N N 0.482 119.179 118.700 -0.006 0.000 2.690 264 N HA 0.253 4.992 4.740 -0.002 0.000 0.255 264 N C -2.610 172.880 175.510 -0.033 0.000 1.195 264 N CA -1.524 51.507 53.050 -0.031 0.000 0.790 264 N CB 1.456 39.903 38.487 -0.066 0.000 1.216 264 N HN 0.171 nan 8.380 nan 0.000 0.528 265 P HA 0.200 nan 4.420 nan 0.000 0.226 265 P C -0.797 176.527 177.300 0.041 0.000 1.783 265 P CA -0.044 63.069 63.100 0.022 0.000 0.980 265 P CB -0.467 31.252 31.700 0.033 0.000 1.967 266 N N 0.981 119.689 118.700 0.013 0.000 2.735 266 N HA -0.159 4.580 4.740 -0.002 0.000 0.248 266 N C 0.507 176.123 175.510 0.177 0.000 1.083 266 N CA 0.963 54.078 53.050 0.108 0.000 0.703 266 N CB -1.326 37.298 38.487 0.227 0.000 1.005 266 N HN 0.542 nan 8.380 nan 0.000 0.550 267 E N -0.861 119.312 120.200 -0.045 0.000 2.354 267 E HA 0.136 4.485 4.350 -0.002 0.000 0.203 267 E C 0.055 176.689 176.600 0.055 0.000 0.841 267 E CA 0.298 56.762 56.400 0.107 0.000 1.046 267 E CB 0.730 30.472 29.700 0.070 0.000 1.040 267 E HN 0.064 nan 8.360 nan 0.000 0.504 268 V N 2.603 122.377 119.914 -0.233 0.000 2.350 268 V HA 0.324 4.443 4.120 -0.002 0.000 0.276 268 V C -0.845 175.059 176.094 -0.317 0.000 1.028 268 V CA -0.307 61.930 62.300 -0.106 0.000 0.860 268 V CB 0.262 32.070 31.823 -0.025 0.000 0.990 268 V HN 0.040 nan 8.190 nan 0.000 0.453 269 F N 3.287 123.341 119.950 0.174 0.000 2.577 269 F HA 0.518 5.044 4.527 -0.001 0.000 0.318 269 F C -0.407 175.545 175.800 0.253 0.000 1.065 269 F CA -1.143 56.989 58.000 0.220 0.000 0.929 269 F CB 1.740 40.876 39.000 0.226 0.000 1.237 269 F HN 0.507 nan 8.300 nan 0.000 0.468 270 Y N 1.628 122.129 120.300 0.335 0.000 2.342 270 Y HA 0.725 5.274 4.550 -0.002 0.000 0.338 270 Y C -0.651 175.332 175.900 0.138 0.000 0.965 270 Y CA -1.152 57.081 58.100 0.222 0.000 1.159 270 Y CB 0.888 39.489 38.460 0.235 0.000 1.157 270 Y HN 0.740 nan 8.280 nan 0.000 0.486 271 A N 5.886 128.550 122.820 -0.260 0.000 2.415 271 A HA 0.647 4.966 4.320 -0.002 0.000 0.309 271 A C 0.025 177.188 177.584 -0.701 0.000 1.356 271 A CA -0.092 51.547 52.037 -0.664 0.000 0.998 271 A CB -0.717 17.979 19.000 -0.506 0.000 1.145 271 A HN 0.965 nan 8.150 nan 0.000 0.545 272 A N 2.530 124.869 122.820 -0.802 0.000 2.354 272 A HA 0.473 4.792 4.320 -0.002 0.000 0.269 272 A C 0.557 178.047 177.584 -0.157 0.000 1.109 272 A CA -0.416 51.326 52.037 -0.491 0.000 0.800 272 A CB 0.261 19.165 19.000 -0.159 0.000 1.045 272 A HN 0.768 nan 8.150 nan 0.000 0.489 273 D N 0.830 121.225 120.400 -0.009 0.000 2.146 273 D HA 0.056 4.695 4.640 -0.002 0.000 0.209 273 D C 0.461 176.846 176.300 0.141 0.000 0.973 273 D CA 1.256 55.277 54.000 0.034 0.000 0.860 273 D CB 0.131 40.967 40.800 0.060 0.000 1.015 273 D HN 0.615 nan 8.370 nan 0.000 0.465 274 R N 0.479 121.091 120.500 0.186 0.000 2.771 274 R HA 0.458 4.797 4.340 -0.002 0.000 0.274 274 R C -2.213 174.198 176.300 0.186 0.000 0.987 274 R CA -1.282 54.962 56.100 0.240 0.000 0.908 274 R CB 2.088 32.506 30.300 0.196 0.000 1.213 274 R HN 0.052 nan 8.270 nan 0.000 0.468 275 P HA 0.236 nan 4.420 nan 0.000 0.277 275 P C -1.461 175.976 177.300 0.228 0.000 1.271 275 P CA -0.247 62.900 63.100 0.079 0.000 0.795 275 P CB 0.526 32.226 31.700 0.000 0.000 1.101 276 Y N -3.518 116.847 120.300 0.109 0.000 2.588 276 Y HA 0.665 5.214 4.550 -0.002 0.000 0.343 276 Y C 0.077 175.987 175.900 0.017 0.000 1.065 276 Y CA -1.536 56.586 58.100 0.037 0.000 1.038 276 Y CB 0.494 38.900 38.460 -0.089 0.000 1.297 276 Y HN 0.532 nan 8.280 nan 0.000 0.467 277 G N 1.264 110.096 108.800 0.054 0.000 2.467 277 G HA2 0.446 4.405 3.960 -0.002 0.000 0.257 277 G HA3 0.446 4.405 3.960 -0.002 0.000 0.257 277 G C -1.749 173.190 174.900 0.065 0.000 1.227 277 G CA -0.493 44.612 45.100 0.008 0.000 0.835 277 G HN 0.728 nan 8.290 nan 0.000 0.556 278 L N 2.388 123.622 121.223 0.019 0.000 2.427 278 L HA 0.562 4.901 4.340 -0.002 0.000 0.264 278 L C -1.192 175.684 176.870 0.010 0.000 0.989 278 L CA -0.688 54.185 54.840 0.056 0.000 0.865 278 L CB 1.458 43.551 42.059 0.056 0.000 1.209 278 L HN 0.316 nan 8.230 nan 0.000 0.430 279 I N 4.197 124.770 120.570 0.005 0.000 2.339 279 I HA 0.476 4.645 4.170 -0.002 0.000 0.290 279 I C -0.257 175.862 176.117 0.003 0.000 0.994 279 I CA -0.038 61.260 61.300 -0.004 0.000 1.191 279 I CB 1.607 39.599 38.000 -0.013 0.000 1.343 279 I HN 0.563 nan 8.210 nan 0.000 0.458 280 E N 5.116 125.315 120.200 -0.001 0.000 2.317 280 E HA 0.913 5.262 4.350 -0.002 0.000 0.270 280 E C -1.239 175.353 176.600 -0.013 0.000 0.885 280 E CA -1.174 55.221 56.400 -0.009 0.000 0.760 280 E CB 2.658 32.348 29.700 -0.017 0.000 1.227 280 E HN 0.601 nan 8.360 nan 0.000 0.434 281 A N 1.278 124.085 122.820 -0.021 0.000 2.601 281 A HA 0.652 4.971 4.320 -0.002 0.000 0.291 281 A C -1.207 176.348 177.584 -0.049 0.000 1.075 281 A CA -0.750 51.275 52.037 -0.020 0.000 0.671 281 A CB 1.982 20.999 19.000 0.028 0.000 1.277 281 A HN 0.393 nan 8.150 nan 0.000 0.417 282 T N 2.150 116.671 114.554 -0.055 0.000 2.786 282 T HA 0.560 4.909 4.350 -0.002 0.000 0.283 282 T C -0.495 174.198 174.700 -0.013 0.000 0.992 282 T CA -0.239 61.809 62.100 -0.085 0.000 0.954 282 T CB 0.514 69.293 68.868 -0.147 0.000 0.934 282 T HN 0.422 nan 8.240 nan 0.000 0.440 283 I N 4.759 125.325 120.570 -0.006 0.000 2.354 283 I HA 0.402 4.571 4.170 -0.002 0.000 0.292 283 I C 0.262 176.385 176.117 0.011 0.000 0.989 283 I CA -0.820 60.485 61.300 0.008 0.000 1.188 283 I CB 1.227 39.193 38.000 -0.057 0.000 1.342 283 I HN 0.741 nan 8.210 nan 0.000 0.457 284 Q N 5.215 125.033 119.800 0.031 0.000 2.495 284 Q HA 0.612 4.951 4.340 -0.002 0.000 0.287 284 Q C -0.711 175.316 176.000 0.045 0.000 1.078 284 Q CA -1.142 54.687 55.803 0.044 0.000 0.793 284 Q CB 2.477 31.247 28.738 0.055 0.000 1.459 284 Q HN 0.527 nan 8.270 nan 0.000 0.422 285 R N 1.230 121.761 120.500 0.053 0.000 2.347 285 R HA 0.064 4.403 4.340 -0.002 0.000 0.304 285 R C -0.317 176.015 176.300 0.053 0.000 1.072 285 R CA -0.094 56.035 56.100 0.049 0.000 0.980 285 R CB 0.790 31.123 30.300 0.056 0.000 0.986 285 R HN 0.789 nan 8.270 nan 0.000 0.448 286 E N 2.900 123.129 120.200 0.048 0.000 2.558 286 E HA -0.063 4.286 4.350 -0.002 0.000 0.255 286 E C 0.485 177.114 176.600 0.048 0.000 0.968 286 E CA 1.368 57.797 56.400 0.048 0.000 0.939 286 E CB 0.249 29.975 29.700 0.043 0.000 0.921 286 E HN 0.901 nan 8.360 nan 0.000 0.477 287 G N 3.181 112.011 108.800 0.050 0.000 2.279 287 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.223 287 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.223 287 G C 0.208 175.145 174.900 0.061 0.000 1.015 287 G CA 0.146 45.276 45.100 0.051 0.000 0.621 287 G HN 0.930 nan 8.290 nan 0.000 0.506 288 S N 1.148 116.890 115.700 0.069 0.000 2.579 288 S HA 0.524 4.993 4.470 -0.002 0.000 0.275 288 S C 0.718 175.375 174.600 0.096 0.000 1.345 288 S CA 0.349 58.600 58.200 0.086 0.000 1.031 288 S CB 0.939 64.196 63.200 0.094 0.000 0.892 288 S HN 1.246 nan 8.310 nan 0.000 0.529 289 R N 0.759 121.330 120.500 0.117 0.000 2.698 289 R HA 0.418 4.757 4.340 -0.002 0.000 0.266 289 R C 0.822 177.207 176.300 0.141 0.000 1.026 289 R CA 0.186 56.363 56.100 0.128 0.000 1.102 289 R CB 0.088 30.484 30.300 0.160 0.000 0.978 289 R HN 0.701 nan 8.270 nan 0.000 0.436 290 A N 1.541 124.430 122.820 0.115 0.000 2.147 290 A HA 0.002 4.321 4.320 -0.002 0.000 0.211 290 A C 0.286 177.943 177.584 0.121 0.000 1.160 290 A CA 0.803 52.898 52.037 0.097 0.000 0.781 290 A CB -0.040 18.996 19.000 0.059 0.000 0.842 290 A HN 0.859 nan 8.150 nan 0.000 0.475 291 D N -0.930 119.566 120.400 0.160 0.000 2.656 291 D HA 0.262 4.901 4.640 -0.002 0.000 0.303 291 D C -0.515 175.933 176.300 0.245 0.000 1.199 291 D CA -0.398 53.717 54.000 0.191 0.000 0.797 291 D CB -0.167 40.699 40.800 0.110 0.000 1.170 291 D HN 0.379 nan 8.370 nan 0.000 0.509 292 H N 1.069 120.317 119.070 0.296 0.000 2.848 292 H HA 0.177 4.732 4.556 -0.002 0.000 0.341 292 H C -1.522 173.890 175.328 0.141 0.000 1.060 292 H CA -1.092 55.067 56.048 0.185 0.000 1.444 292 H CB 1.374 31.215 29.762 0.132 0.000 1.446 292 H HN 0.160 nan 8.280 nan 0.000 0.583 293 P HA -0.167 nan 4.420 nan 0.000 0.219 293 P C 1.528 178.797 177.300 -0.050 0.000 1.146 293 P CA 1.096 64.107 63.100 -0.147 0.000 0.808 293 P CB 0.093 31.648 31.700 -0.241 0.000 0.779 294 I N -2.176 118.390 120.570 -0.007 0.000 2.700 294 I HA -0.142 4.027 4.170 -0.002 0.000 0.261 294 I C 0.913 176.915 176.117 -0.193 0.000 1.219 294 I CA 1.010 62.244 61.300 -0.110 0.000 1.463 294 I CB -0.133 37.755 38.000 -0.187 0.000 1.092 294 I HN -0.001 nan 8.210 nan 0.000 0.452 295 W N 0.462 121.813 121.300 0.085 0.000 3.292 295 W HA 0.138 4.797 4.660 -0.002 0.000 0.263 295 W C 1.007 177.536 176.519 0.017 0.000 1.318 295 W CA -0.536 56.834 57.345 0.041 0.000 1.663 295 W CB 0.042 29.532 29.460 0.049 0.000 1.114 295 W HN -0.039 nan 8.180 nan 0.000 0.706 296 S N -0.153 115.646 115.700 0.166 0.000 2.715 296 S HA 0.406 4.875 4.470 -0.002 0.000 0.307 296 S C -0.262 174.360 174.600 0.036 0.000 1.119 296 S CA -0.844 57.413 58.200 0.095 0.000 0.937 296 S CB 1.135 64.377 63.200 0.071 0.000 1.150 296 S HN 0.170 nan 8.310 nan 0.000 0.521 297 N N 0.000 118.712 118.700 0.020 0.000 1.763 297 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 297 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 297 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667