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_A 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 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.096 121.494 120.400 -0.004 0.000 2.090 12 K HA 0.879 5.200 4.320 0.001 0.000 0.250 12 K C -0.037 176.560 176.600 -0.005 0.000 1.004 12 K CA -0.246 56.038 56.287 -0.005 0.000 0.919 12 K CB 0.976 33.473 32.500 -0.005 0.000 1.045 12 K HN 0.551 nan 8.250 nan 0.000 0.471 13 V N 1.301 121.211 119.914 -0.006 0.000 2.483 13 V HA 0.578 4.699 4.120 0.001 0.000 0.295 13 V C -0.535 175.553 176.094 -0.009 0.000 1.035 13 V CA -0.769 61.527 62.300 -0.007 0.000 0.896 13 V CB 1.585 33.405 31.823 -0.005 0.000 0.986 13 V HN 0.612 nan 8.190 nan 0.000 0.447 14 V N 5.114 125.020 119.914 -0.013 0.000 2.735 14 V HA 0.441 4.562 4.120 0.001 0.000 0.310 14 V C -0.285 175.791 176.094 -0.030 0.000 1.061 14 V CA -0.725 61.564 62.300 -0.018 0.000 0.913 14 V CB 2.202 34.016 31.823 -0.016 0.000 1.005 14 V HN 0.713 nan 8.190 nan 0.000 0.428 15 L N 3.722 124.919 121.223 -0.044 0.000 2.315 15 L HA 0.594 4.935 4.340 0.001 0.000 0.283 15 L C 0.882 177.709 176.870 -0.072 0.000 1.089 15 L CA 0.304 55.096 54.840 -0.081 0.000 0.833 15 L CB 0.661 42.643 42.059 -0.127 0.000 1.170 15 L HN 0.876 nan 8.230 nan 0.000 0.442 16 G N 3.944 112.705 108.800 -0.066 0.000 2.829 16 G HA2 0.192 4.153 3.960 0.001 0.000 0.173 16 G HA3 0.192 4.153 3.960 0.001 0.000 0.173 16 G C -0.524 174.347 174.900 -0.048 0.000 1.476 16 G CA -0.496 44.578 45.100 -0.044 0.000 1.072 16 G HN 0.652 nan 8.290 nan 0.000 0.577 17 Q N 0.391 120.175 119.800 -0.027 0.000 2.349 17 Q HA 0.276 4.617 4.340 0.001 0.000 0.287 17 Q C -0.480 175.509 176.000 -0.019 0.000 1.044 17 Q CA 0.640 56.434 55.803 -0.014 0.000 0.918 17 Q CB 0.501 29.236 28.738 -0.005 0.000 1.242 17 Q HN 0.662 nan 8.270 nan 0.000 0.405 18 N N 0.046 118.753 118.700 0.013 0.000 2.710 18 N HA 0.391 5.132 4.740 0.001 0.000 0.257 18 N C -1.900 173.675 175.510 0.109 0.000 1.327 18 N CA -0.919 52.155 53.050 0.039 0.000 0.861 18 N CB 1.505 39.969 38.487 -0.037 0.000 1.532 18 N HN 0.574 nan 8.380 nan 0.000 0.499 19 Q N -0.845 119.017 119.800 0.103 0.000 2.527 19 Q HA 0.515 4.856 4.340 0.001 0.000 0.280 19 Q C -1.927 174.111 176.000 0.063 0.000 0.977 19 Q CA -1.100 54.741 55.803 0.064 0.000 0.837 19 Q CB 1.850 30.552 28.738 -0.059 0.000 1.454 19 Q HN 0.826 nan 8.270 nan 0.000 0.387 20 Y N -1.320 118.835 120.300 -0.241 0.000 2.624 20 Y HA 0.884 5.435 4.550 0.001 0.000 0.334 20 Y C -0.765 174.954 175.900 -0.301 0.000 1.155 20 Y CA 0.007 57.952 58.100 -0.258 0.000 1.046 20 Y CB 1.411 39.692 38.460 -0.299 0.000 1.316 20 Y HN 1.120 nan 8.280 nan 0.000 0.457 21 G N 1.705 110.196 108.800 -0.516 0.000 2.335 21 G HA2 0.401 4.361 3.960 0.001 0.000 0.291 21 G HA3 0.401 4.361 3.960 0.001 0.000 0.291 21 G C -2.181 172.552 174.900 -0.277 0.000 1.261 21 G CA -1.185 43.565 45.100 -0.584 0.000 0.871 21 G HN 0.632 nan 8.290 nan 0.000 0.491 22 K N 0.290 120.544 120.400 -0.244 0.000 2.213 22 K HA 0.787 5.107 4.320 0.001 0.000 0.270 22 K C 0.039 176.566 176.600 -0.123 0.000 1.002 22 K CA 0.182 56.389 56.287 -0.135 0.000 0.868 22 K CB 1.213 33.657 32.500 -0.094 0.000 1.093 22 K HN 0.983 nan 8.250 nan 0.000 0.454 23 A N 3.454 126.224 122.820 -0.085 0.000 2.320 23 A HA 0.428 4.749 4.320 0.001 0.000 0.334 23 A C -0.821 176.743 177.584 -0.033 0.000 1.147 23 A CA -0.449 51.546 52.037 -0.070 0.000 0.820 23 A CB 0.180 19.141 19.000 -0.065 0.000 1.218 23 A HN 0.933 nan 8.150 nan 0.000 0.482 24 E N -0.253 119.934 120.200 -0.023 0.000 2.222 24 E HA -0.136 4.215 4.350 0.001 0.000 0.189 24 E C -0.817 175.799 176.600 0.027 0.000 1.415 24 E CA 0.422 56.828 56.400 0.011 0.000 0.689 24 E CB -1.507 28.207 29.700 0.023 0.000 1.107 24 E HN 0.382 nan 8.360 nan 0.000 0.350 25 V N 2.287 122.205 119.914 0.007 0.000 2.389 25 V HA 0.101 4.221 4.120 0.001 0.000 0.264 25 V C 0.892 177.009 176.094 0.040 0.000 1.049 25 V CA -0.168 62.137 62.300 0.009 0.000 0.932 25 V CB 0.875 32.637 31.823 -0.102 0.000 1.011 25 V HN 0.209 nan 8.190 nan 0.000 0.475 26 R N 4.408 124.983 120.500 0.125 0.000 2.248 26 R HA 0.408 4.748 4.340 0.001 0.000 0.328 26 R C -0.643 175.786 176.300 0.215 0.000 1.067 26 R CA -0.441 55.756 56.100 0.161 0.000 0.924 26 R CB 1.015 31.406 30.300 0.152 0.000 1.013 26 R HN 0.560 nan 8.270 nan 0.000 0.454 27 L N 3.193 124.514 121.223 0.163 0.000 2.362 27 L HA 0.459 4.800 4.340 0.001 0.000 0.275 27 L C -1.132 175.824 176.870 0.144 0.000 0.998 27 L CA -0.631 54.319 54.840 0.184 0.000 0.820 27 L CB 2.211 44.288 42.059 0.030 0.000 1.270 27 L HN 0.242 nan 8.230 nan 0.000 0.415 28 V N 4.515 124.507 119.914 0.130 0.000 2.407 28 V HA 0.514 4.635 4.120 0.001 0.000 0.291 28 V C -0.530 175.568 176.094 0.007 0.000 1.018 28 V CA -0.652 61.673 62.300 0.042 0.000 0.842 28 V CB 1.456 33.275 31.823 -0.007 0.000 0.996 28 V HN 0.743 nan 8.190 nan 0.000 0.426 29 K N 4.802 125.180 120.400 -0.036 0.000 2.293 29 K HA 0.597 4.918 4.320 0.001 0.000 0.267 29 K C -1.118 175.376 176.600 -0.175 0.000 1.010 29 K CA -0.289 55.950 56.287 -0.081 0.000 0.875 29 K CB 1.463 33.902 32.500 -0.101 0.000 1.106 29 K HN 0.398 nan 8.250 nan 0.000 0.450 30 V N 4.299 124.116 119.914 -0.162 0.000 2.407 30 V HA 0.359 4.480 4.120 0.001 0.000 0.278 30 V C -0.235 175.734 176.094 -0.208 0.000 1.037 30 V CA -0.654 61.528 62.300 -0.198 0.000 0.900 30 V CB 1.621 33.337 31.823 -0.178 0.000 0.983 30 V HN 0.830 nan 8.190 nan 0.000 0.459 31 T N 5.986 120.414 114.554 -0.211 0.000 2.743 31 T HA 0.439 4.790 4.350 0.001 0.000 0.292 31 T C 0.375 174.937 174.700 -0.229 0.000 0.972 31 T CA -0.535 61.452 62.100 -0.189 0.000 0.967 31 T CB 0.311 69.086 68.868 -0.154 0.000 0.926 31 T HN 0.824 nan 8.240 nan 0.000 0.459 32 R N 2.209 122.543 120.500 -0.277 0.000 2.772 32 R HA 0.351 4.692 4.340 0.001 0.000 0.358 32 R C 0.330 176.545 176.300 -0.142 0.000 1.143 32 R CA -0.525 55.343 56.100 -0.386 0.000 1.153 32 R CB -0.672 29.122 30.300 -0.844 0.000 1.329 32 R HN 0.400 nan 8.270 nan 0.000 0.615 33 N N 0.730 119.387 118.700 -0.071 0.000 2.084 33 N HA -0.138 4.603 4.740 0.001 0.000 0.190 33 N C 0.545 176.060 175.510 0.009 0.000 1.030 33 N CA 1.762 54.794 53.050 -0.031 0.000 0.849 33 N CB 0.149 38.621 38.487 -0.025 0.000 1.012 33 N HN 0.548 nan 8.380 nan 0.000 0.423 34 T N -3.314 111.268 114.554 0.045 0.000 2.905 34 T HA 0.628 4.978 4.350 0.001 0.000 0.283 34 T C 0.991 175.792 174.700 0.168 0.000 1.031 34 T CA -0.566 61.581 62.100 0.078 0.000 1.002 34 T CB 1.616 70.520 68.868 0.060 0.000 1.200 34 T HN 0.003 nan 8.240 nan 0.000 0.560 35 A N -0.014 122.888 122.820 0.137 0.000 2.125 35 A HA 0.090 4.411 4.320 0.001 0.000 0.219 35 A C 1.614 179.292 177.584 0.155 0.000 1.156 35 A CA 0.856 52.978 52.037 0.141 0.000 0.671 35 A CB -0.708 18.324 19.000 0.053 0.000 0.794 35 A HN 0.652 nan 8.150 nan 0.000 0.459 36 R N 1.516 122.118 120.500 0.170 0.000 2.608 36 R HA 0.186 4.527 4.340 0.001 0.000 0.277 36 R C -0.626 175.853 176.300 0.298 0.000 1.341 36 R CA -0.098 56.099 56.100 0.162 0.000 1.199 36 R CB -1.241 29.118 30.300 0.099 0.000 1.156 36 R HN 0.649 nan 8.270 nan 0.000 0.558 37 H N 1.772 120.951 119.070 0.181 0.000 2.707 37 H HA 0.152 4.709 4.556 0.001 0.000 0.359 37 H C -0.099 175.374 175.328 0.242 0.000 1.113 37 H CA -0.364 55.806 56.048 0.204 0.000 1.422 37 H CB 1.088 31.018 29.762 0.280 0.000 1.443 37 H HN 0.407 nan 8.280 nan 0.000 0.591 38 E N 2.263 122.559 120.200 0.161 0.000 2.256 38 E HA 0.348 4.699 4.350 0.001 0.000 0.267 38 E C -0.503 175.969 176.600 -0.213 0.000 0.892 38 E CA -0.815 55.587 56.400 0.003 0.000 0.775 38 E CB 2.713 32.395 29.700 -0.029 0.000 1.207 38 E HN 0.341 nan 8.360 nan 0.000 0.420 39 I N 1.697 122.038 120.570 -0.381 0.000 2.465 39 I HA 0.286 4.457 4.170 0.001 0.000 0.291 39 I C -0.244 175.704 176.117 -0.282 0.000 1.014 39 I CA -0.577 60.432 61.300 -0.486 0.000 1.093 39 I CB 1.608 39.034 38.000 -0.957 0.000 1.267 39 I HN 0.342 nan 8.210 nan 0.000 0.431 40 Q N 3.724 123.388 119.800 -0.226 0.000 2.310 40 Q HA 0.381 4.721 4.340 0.001 0.000 0.270 40 Q C -1.333 174.656 176.000 -0.019 0.000 1.025 40 Q CA -0.671 55.063 55.803 -0.114 0.000 0.772 40 Q CB 2.833 31.441 28.738 -0.217 0.000 1.253 40 Q HN 0.383 nan 8.270 nan 0.000 0.450 41 D N 3.661 124.113 120.400 0.086 0.000 2.481 41 D HA 0.504 5.145 4.640 0.001 0.000 0.246 41 D C -1.369 175.021 176.300 0.150 0.000 1.109 41 D CA -0.231 53.902 54.000 0.222 0.000 0.845 41 D CB 0.845 41.974 40.800 0.548 0.000 1.160 41 D HN 0.438 nan 8.370 nan 0.000 0.534 42 L N 2.727 124.018 121.223 0.113 0.000 2.350 42 L HA 0.529 4.870 4.340 0.001 0.000 0.260 42 L C 0.029 176.949 176.870 0.083 0.000 1.015 42 L CA -0.996 53.823 54.840 -0.035 0.000 0.821 42 L CB 2.430 44.429 42.059 -0.101 0.000 1.370 42 L HN 0.271 nan 8.230 nan 0.000 0.416 43 N N 0.788 119.484 118.700 -0.008 0.000 2.524 43 N HA 0.491 5.232 4.740 0.001 0.000 0.261 43 N C -1.618 173.884 175.510 -0.014 0.000 0.998 43 N CA -0.342 52.758 53.050 0.084 0.000 0.915 43 N CB 1.612 40.205 38.487 0.177 0.000 1.187 43 N HN 0.256 nan 8.380 nan 0.000 0.507 44 V N 2.203 122.113 119.914 -0.007 0.000 2.532 44 V HA 0.490 4.611 4.120 0.001 0.000 0.295 44 V C 0.231 176.306 176.094 -0.032 0.000 1.041 44 V CA -0.324 61.966 62.300 -0.017 0.000 0.926 44 V CB 1.682 33.512 31.823 0.012 0.000 0.992 44 V HN 0.548 nan 8.190 nan 0.000 0.457 45 T N 2.841 117.370 114.554 -0.042 0.000 2.848 45 T HA 0.473 4.824 4.350 0.001 0.000 0.285 45 T C -0.534 174.101 174.700 -0.108 0.000 0.995 45 T CA -0.402 61.648 62.100 -0.084 0.000 0.970 45 T CB 1.540 70.346 68.868 -0.103 0.000 0.976 45 T HN 0.721 nan 8.240 nan 0.000 0.441 46 S N 3.349 118.945 115.700 -0.174 0.000 2.561 46 S HA 0.586 5.057 4.470 0.001 0.000 0.303 46 S C -1.239 173.033 174.600 -0.546 0.000 1.110 46 S CA -0.604 57.423 58.200 -0.289 0.000 1.034 46 S CB 0.814 63.983 63.200 -0.052 0.000 1.010 46 S HN 0.671 nan 8.310 nan 0.000 0.482 47 Q N 3.454 122.746 119.800 -0.847 0.000 2.331 47 Q HA 0.544 4.885 4.340 0.001 0.000 0.272 47 Q C -1.236 174.257 176.000 -0.845 0.000 1.062 47 Q CA -0.696 54.651 55.803 -0.759 0.000 0.806 47 Q CB 2.264 30.680 28.738 -0.535 0.000 1.312 47 Q HN 0.643 nan 8.270 nan 0.000 0.431 48 L N 1.560 122.364 121.223 -0.699 0.000 2.352 48 L HA 0.682 5.022 4.340 0.001 0.000 0.269 48 L C -0.197 176.688 176.870 0.025 0.000 1.034 48 L CA -0.847 53.790 54.840 -0.337 0.000 0.806 48 L CB 1.343 43.269 42.059 -0.222 0.000 1.244 48 L HN 0.424 nan 8.230 nan 0.000 0.447 49 R N 0.180 120.814 120.500 0.223 0.000 2.744 49 R HA 0.820 5.161 4.340 0.001 0.000 0.279 49 R C -0.363 176.103 176.300 0.276 0.000 0.977 49 R CA -0.474 55.823 56.100 0.328 0.000 0.906 49 R CB 2.309 32.668 30.300 0.098 0.000 1.197 49 R HN 0.879 nan 8.270 nan 0.000 0.463 50 G N 0.859 109.717 108.800 0.097 0.000 2.441 50 G HA2 -0.078 3.882 3.960 0.001 0.000 0.222 50 G HA3 -0.078 3.882 3.960 0.001 0.000 0.222 50 G C -1.751 172.887 174.900 -0.437 0.000 1.254 50 G CA -0.714 44.251 45.100 -0.225 0.000 0.959 50 G HN 0.513 nan 8.290 nan 0.000 0.474 51 D N 0.437 120.524 120.400 -0.522 0.000 2.441 51 D HA 0.582 5.223 4.640 0.001 0.000 0.221 51 D C -0.124 175.925 176.300 -0.418 0.000 1.156 51 D CA -0.383 53.428 54.000 -0.314 0.000 0.896 51 D CB -0.346 40.403 40.800 -0.084 0.000 1.028 51 D HN 0.226 nan 8.370 nan 0.000 0.509 52 F N 1.836 121.893 119.950 0.178 0.000 2.764 52 F HA 0.187 4.715 4.527 0.001 0.000 0.310 52 F C 1.785 177.695 175.800 0.183 0.000 1.124 52 F CA -0.593 57.511 58.000 0.174 0.000 1.252 52 F CB 0.567 39.695 39.000 0.212 0.000 1.010 52 F HN 0.258 nan 8.300 nan 0.000 0.518 53 E N 1.977 122.286 120.200 0.181 0.000 2.049 53 E HA -0.239 4.112 4.350 0.001 0.000 0.198 53 E C 2.303 178.962 176.600 0.098 0.000 1.007 53 E CA 2.004 58.466 56.400 0.104 0.000 0.809 53 E CB -0.117 29.603 29.700 0.033 0.000 0.749 53 E HN 0.319 nan 8.360 nan 0.000 0.450 54 A N 0.653 123.488 122.820 0.026 0.000 1.933 54 A HA -0.042 4.278 4.320 0.001 0.000 0.218 54 A C 2.445 180.005 177.584 -0.040 0.000 1.175 54 A CA 2.093 54.104 52.037 -0.043 0.000 0.628 54 A CB -1.037 17.872 19.000 -0.151 0.000 0.814 54 A HN 0.420 nan 8.150 nan 0.000 0.444 55 A N -0.696 122.113 122.820 -0.019 0.000 1.908 55 A HA -0.169 4.152 4.320 0.001 0.000 0.218 55 A C 1.964 179.459 177.584 -0.149 0.000 1.181 55 A CA 2.039 54.008 52.037 -0.114 0.000 0.627 55 A CB -0.781 18.121 19.000 -0.164 0.000 0.818 55 A HN 0.680 nan 8.150 nan 0.000 0.445 56 H N -0.599 118.438 119.070 -0.054 0.000 2.343 56 H HA -0.025 4.531 4.556 0.001 0.000 0.303 56 H C 2.589 177.891 175.328 -0.044 0.000 1.068 56 H CA 2.063 58.082 56.048 -0.050 0.000 1.359 56 H CB -0.330 29.419 29.762 -0.023 0.000 1.402 56 H HN 0.632 nan 8.280 nan 0.000 0.515 57 T N -2.711 111.900 114.554 0.095 0.000 3.043 57 T HA 0.222 4.573 4.350 0.001 0.000 0.263 57 T C 1.634 176.331 174.700 -0.005 0.000 1.094 57 T CA 0.742 62.862 62.100 0.033 0.000 1.127 57 T CB 0.136 69.017 68.868 0.022 0.000 0.905 57 T HN 0.320 nan 8.240 nan 0.000 0.490 58 A N -0.335 122.469 122.820 -0.025 0.000 2.653 58 A HA 0.706 5.027 4.320 0.001 0.000 0.248 58 A C 1.658 179.203 177.584 -0.065 0.000 1.211 58 A CA 0.386 52.396 52.037 -0.045 0.000 0.991 58 A CB -0.241 18.729 19.000 -0.050 0.000 1.252 58 A HN 1.232 nan 8.150 nan 0.000 0.593 59 G N 0.482 109.233 108.800 -0.081 0.000 2.168 59 G HA2 -0.283 3.678 3.960 0.001 0.000 0.257 59 G HA3 -0.283 3.678 3.960 0.001 0.000 0.257 59 G C -0.063 174.769 174.900 -0.113 0.000 0.997 59 G CA 0.499 45.537 45.100 -0.104 0.000 0.708 59 G HN 0.696 nan 8.290 nan 0.000 0.520 60 D N 0.348 120.675 120.400 -0.121 0.000 2.338 60 D HA 0.270 4.910 4.640 0.001 0.000 0.255 60 D C 1.142 177.336 176.300 -0.176 0.000 1.237 60 D CA -0.526 53.387 54.000 -0.144 0.000 0.883 60 D CB 0.076 40.779 40.800 -0.163 0.000 1.087 60 D HN 0.120 nan 8.370 nan 0.000 0.485 61 N N 3.110 121.716 118.700 -0.156 0.000 2.314 61 N HA 0.050 4.791 4.740 0.001 0.000 0.200 61 N C 1.316 176.738 175.510 -0.146 0.000 1.135 61 N CA 0.119 53.078 53.050 -0.151 0.000 0.835 61 N CB 0.577 38.993 38.487 -0.119 0.000 0.989 61 N HN 0.502 nan 8.380 nan 0.000 0.478 62 A N 0.560 123.250 122.820 -0.216 0.000 1.948 62 A HA -0.202 4.119 4.320 0.001 0.000 0.220 62 A C 1.438 178.865 177.584 -0.261 0.000 1.177 62 A CA 1.464 53.362 52.037 -0.231 0.000 0.636 62 A CB -0.476 18.328 19.000 -0.326 0.000 0.815 62 A HN 0.285 nan 8.150 nan 0.000 0.449 63 H N -1.398 117.380 119.070 -0.487 0.000 2.553 63 H HA 0.232 4.789 4.556 0.001 0.000 0.265 63 H C 0.094 175.454 175.328 0.053 0.000 0.964 63 H CA -0.113 55.461 56.048 -0.790 0.000 1.156 63 H CB -0.323 28.893 29.762 -0.909 0.000 1.411 63 H HN 0.179 nan 8.280 nan 0.000 0.558 64 V N 2.638 122.613 119.914 0.101 0.000 2.326 64 V HA 0.016 4.137 4.120 0.001 0.000 0.249 64 V C 0.455 176.627 176.094 0.130 0.000 1.114 64 V CA -0.387 61.934 62.300 0.035 0.000 1.028 64 V CB 0.249 31.941 31.823 -0.218 0.000 1.170 64 V HN -0.043 nan 8.190 nan 0.000 0.494 65 V N 5.603 125.661 119.914 0.240 0.000 2.425 65 V HA 0.197 4.317 4.120 0.001 0.000 0.276 65 V C 1.233 177.408 176.094 0.135 0.000 1.017 65 V CA 0.019 62.373 62.300 0.091 0.000 1.062 65 V CB 0.399 32.126 31.823 -0.161 0.000 0.997 65 V HN 0.956 nan 8.190 nan 0.000 0.476 66 A N 4.752 127.633 122.820 0.102 0.000 2.609 66 A HA 0.122 4.442 4.320 0.001 0.000 0.232 66 A C 1.747 179.369 177.584 0.063 0.000 1.041 66 A CA 0.653 52.742 52.037 0.087 0.000 0.753 66 A CB 0.025 19.064 19.000 0.065 0.000 0.966 66 A HN 1.144 nan 8.150 nan 0.000 0.510 67 T N -0.493 114.096 114.554 0.058 0.000 2.833 67 T HA -0.187 4.164 4.350 0.001 0.000 0.269 67 T C 1.240 175.936 174.700 -0.007 0.000 1.054 67 T CA 1.887 63.973 62.100 -0.023 0.000 1.135 67 T CB -0.410 68.449 68.868 -0.015 0.000 0.869 67 T HN 0.747 nan 8.240 nan 0.000 0.466 68 D N 1.029 121.446 120.400 0.027 0.000 2.178 68 D HA -0.083 4.558 4.640 0.001 0.000 0.201 68 D C 2.104 178.444 176.300 0.067 0.000 0.980 68 D CA 1.395 55.422 54.000 0.045 0.000 0.842 68 D CB -0.327 40.501 40.800 0.047 0.000 0.948 68 D HN 0.397 nan 8.370 nan 0.000 0.472 69 T N -0.343 114.257 114.554 0.077 0.000 2.857 69 T HA -0.119 4.232 4.350 0.001 0.000 0.266 69 T C 1.857 176.643 174.700 0.144 0.000 1.048 69 T CA 0.904 63.076 62.100 0.120 0.000 1.139 69 T CB -0.187 68.774 68.868 0.155 0.000 0.874 69 T HN 0.263 nan 8.240 nan 0.000 0.455 70 Q N 0.722 120.574 119.800 0.086 0.000 2.084 70 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 70 Q C 2.403 178.438 176.000 0.058 0.000 0.978 70 Q CA 1.206 57.054 55.803 0.075 0.000 0.844 70 Q CB -0.161 28.439 28.738 -0.230 0.000 0.898 70 Q HN 0.436 nan 8.270 nan 0.000 0.426 71 K N 0.762 121.176 120.400 0.024 0.000 2.009 71 K HA -0.196 4.125 4.320 0.001 0.000 0.210 71 K C 1.666 178.314 176.600 0.080 0.000 1.049 71 K CA 1.485 57.789 56.287 0.029 0.000 0.929 71 K CB 0.003 32.553 32.500 0.082 0.000 0.714 71 K HN 0.126 nan 8.250 nan 0.000 0.440 72 N N 0.399 119.176 118.700 0.128 0.000 2.104 72 N HA -0.132 4.609 4.740 0.001 0.000 0.190 72 N C 1.698 177.250 175.510 0.070 0.000 1.024 72 N CA 1.906 55.050 53.050 0.156 0.000 0.853 72 N CB -0.783 37.774 38.487 0.116 0.000 1.008 72 N HN 0.291 nan 8.380 nan 0.000 0.424 73 T N 0.941 115.473 114.554 -0.037 0.000 2.788 73 T HA -0.056 4.295 4.350 0.001 0.000 0.268 73 T C 2.175 176.633 174.700 -0.403 0.000 1.044 73 T CA 0.787 62.688 62.100 -0.332 0.000 1.139 73 T CB -0.347 68.262 68.868 -0.432 0.000 0.867 73 T HN -0.012 nan 8.240 nan 0.000 0.454 74 V N 0.381 120.161 119.914 -0.223 0.000 2.287 74 V HA -0.208 3.913 4.120 0.001 0.000 0.248 74 V C 2.155 178.247 176.094 -0.005 0.000 1.053 74 V CA 1.691 63.891 62.300 -0.168 0.000 1.027 74 V CB -0.764 30.904 31.823 -0.257 0.000 0.646 74 V HN 0.481 nan 8.190 nan 0.000 0.447 75 Y N 0.414 120.777 120.300 0.105 0.000 2.263 75 Y HA -0.018 4.533 4.550 0.001 0.000 0.292 75 Y C 2.490 178.472 175.900 0.137 0.000 1.130 75 Y CA 0.945 59.115 58.100 0.117 0.000 1.179 75 Y CB -1.072 37.430 38.460 0.070 0.000 0.998 75 Y HN 0.173 nan 8.280 nan 0.000 0.532 76 A N -0.143 122.827 122.820 0.249 0.000 1.877 76 A HA -0.182 4.138 4.320 0.001 0.000 0.216 76 A C 2.169 179.967 177.584 0.357 0.000 1.186 76 A CA 1.490 53.666 52.037 0.231 0.000 0.620 76 A CB -1.351 17.742 19.000 0.156 0.000 0.822 76 A HN 0.506 nan 8.150 nan 0.000 0.443 77 F N -0.129 119.855 119.950 0.058 0.000 2.234 77 F HA -0.141 4.386 4.527 0.001 0.000 0.299 77 F C 2.826 178.796 175.800 0.283 0.000 1.087 77 F CA 0.303 58.356 58.000 0.088 0.000 1.340 77 F CB -0.056 38.913 39.000 -0.052 0.000 1.031 77 F HN 0.326 nan 8.300 nan 0.000 0.500 78 A N 0.391 123.525 122.820 0.523 0.000 1.972 78 A HA -0.260 4.061 4.320 0.001 0.000 0.219 78 A C 1.975 179.719 177.584 0.267 0.000 1.169 78 A CA 1.655 53.909 52.037 0.361 0.000 0.635 78 A CB -0.670 18.459 19.000 0.216 0.000 0.810 78 A HN 0.267 nan 8.150 nan 0.000 0.446 79 R N 0.863 121.492 120.500 0.216 0.000 2.117 79 R HA -0.154 4.187 4.340 0.001 0.000 0.243 79 R C 0.991 177.340 176.300 0.082 0.000 1.143 79 R CA 2.152 58.325 56.100 0.123 0.000 0.968 79 R CB -0.642 29.723 30.300 0.108 0.000 0.863 79 R HN 0.520 nan 8.270 nan 0.000 0.444 80 D N -0.413 120.048 120.400 0.101 0.000 2.347 80 D HA 0.116 4.757 4.640 0.001 0.000 0.215 80 D C 0.700 177.032 176.300 0.053 0.000 0.976 80 D CA 1.279 55.307 54.000 0.047 0.000 0.884 80 D CB -0.011 40.790 40.800 0.001 0.000 0.915 80 D HN 0.454 nan 8.370 nan 0.000 0.526 81 G N 1.007 109.876 108.800 0.115 0.000 2.758 81 G HA2 -0.034 3.926 3.960 0.001 0.000 0.686 81 G HA3 -0.034 3.926 3.960 0.001 0.000 0.686 81 G C -0.689 174.315 174.900 0.172 0.000 1.389 81 G CA -0.477 44.620 45.100 -0.005 0.000 0.845 81 G HN 0.206 nan 8.290 nan 0.000 0.572 82 F N -2.513 117.406 119.950 -0.052 0.000 2.628 82 F HA 0.834 5.362 4.527 0.001 0.000 0.309 82 F C 0.800 176.589 175.800 -0.019 0.000 1.108 82 F CA -0.462 57.532 58.000 -0.009 0.000 0.971 82 F CB 0.808 39.829 39.000 0.035 0.000 1.279 82 F HN 1.218 nan 8.300 nan 0.000 0.441 83 A N 1.053 123.951 122.820 0.130 0.000 1.873 83 A HA 0.303 4.623 4.320 0.001 0.000 0.215 83 A C 0.996 178.649 177.584 0.115 0.000 1.186 83 A CA 2.008 54.089 52.037 0.073 0.000 0.616 83 A CB -0.785 18.273 19.000 0.098 0.000 0.823 83 A HN 1.153 nan 8.150 nan 0.000 0.442 84 T N -6.536 108.148 114.554 0.216 0.000 2.841 84 T HA 0.451 4.802 4.350 0.001 0.000 0.296 84 T C 0.647 175.478 174.700 0.219 0.000 1.166 84 T CA 0.240 62.457 62.100 0.196 0.000 1.007 84 T CB 1.100 70.074 68.868 0.177 0.000 1.253 84 T HN -0.027 nan 8.240 nan 0.000 0.511 85 T N 0.956 115.568 114.554 0.097 0.000 2.684 85 T HA -0.086 4.265 4.350 0.001 0.000 0.267 85 T C 1.653 176.299 174.700 -0.090 0.000 1.036 85 T CA 2.109 64.211 62.100 0.003 0.000 1.148 85 T CB -0.491 68.325 68.868 -0.087 0.000 0.863 85 T HN 0.785 nan 8.240 nan 0.000 0.436 86 E N 1.106 121.148 120.200 -0.263 0.000 2.085 86 E HA -0.133 4.218 4.350 0.001 0.000 0.194 86 E C 2.250 178.642 176.600 -0.347 0.000 0.994 86 E CA 1.178 57.281 56.400 -0.495 0.000 0.801 86 E CB -0.166 28.747 29.700 -1.313 0.000 0.743 86 E HN 0.583 nan 8.360 nan 0.000 0.453 87 E N -0.589 119.490 120.200 -0.202 0.000 2.204 87 E HA -0.153 4.198 4.350 0.001 0.000 0.194 87 E C 1.625 178.224 176.600 -0.002 0.000 0.989 87 E CA 0.522 56.898 56.400 -0.041 0.000 0.824 87 E CB -0.116 29.639 29.700 0.091 0.000 0.756 87 E HN 0.211 nan 8.360 nan 0.000 0.477 88 F N 1.155 120.998 119.950 -0.178 0.000 2.146 88 F HA -0.093 4.434 4.527 0.001 0.000 0.298 88 F C 1.724 177.371 175.800 -0.255 0.000 1.096 88 F CA 1.125 58.943 58.000 -0.303 0.000 1.275 88 F CB -0.090 38.464 39.000 -0.743 0.000 1.008 88 F HN -0.086 nan 8.300 nan 0.000 0.480 89 L N -0.435 120.630 121.223 -0.263 0.000 2.093 89 L HA -0.220 4.121 4.340 0.001 0.000 0.208 89 L C 2.494 179.150 176.870 -0.357 0.000 1.085 89 L CA 1.038 55.688 54.840 -0.317 0.000 0.755 89 L CB -0.819 41.155 42.059 -0.141 0.000 0.904 89 L HN 0.195 nan 8.230 nan 0.000 0.435 90 L N -0.415 120.655 121.223 -0.256 0.000 2.046 90 L HA -0.234 4.107 4.340 0.001 0.000 0.208 90 L C 2.875 179.583 176.870 -0.270 0.000 1.077 90 L CA 1.272 55.978 54.840 -0.223 0.000 0.747 90 L CB -0.472 41.512 42.059 -0.125 0.000 0.896 90 L HN 0.251 nan 8.230 nan 0.000 0.432 91 R N 0.424 120.771 120.500 -0.254 0.000 2.073 91 R HA -0.175 4.166 4.340 0.001 0.000 0.234 91 R C 2.342 178.522 176.300 -0.200 0.000 1.134 91 R CA 1.442 57.408 56.100 -0.223 0.000 0.952 91 R CB -0.238 29.927 30.300 -0.226 0.000 0.850 91 R HN 0.284 nan 8.270 nan 0.000 0.433 92 L N -0.390 120.606 121.223 -0.378 0.000 2.017 92 L HA -0.103 4.238 4.340 0.001 0.000 0.208 92 L C 2.624 179.057 176.870 -0.729 0.000 1.073 92 L CA 1.532 56.075 54.840 -0.495 0.000 0.745 92 L CB -0.815 40.847 42.059 -0.662 0.000 0.894 92 L HN 0.465 nan 8.230 nan 0.000 0.432 93 G N -0.005 108.067 108.800 -1.213 0.000 2.440 93 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 93 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 93 G C 1.681 176.202 174.900 -0.632 0.000 1.154 93 G CA 0.710 44.804 45.100 -1.678 0.000 0.767 93 G HN 0.319 nan 8.290 nan 0.000 0.552 94 K N -0.497 119.682 120.400 -0.368 0.000 2.097 94 K HA -0.073 4.248 4.320 0.001 0.000 0.205 94 K C 2.210 178.719 176.600 -0.152 0.000 1.050 94 K CA 1.213 57.388 56.287 -0.188 0.000 0.938 94 K CB -0.281 32.133 32.500 -0.144 0.000 0.718 94 K HN 0.505 nan 8.250 nan 0.000 0.442 95 H N 0.388 119.309 119.070 -0.248 0.000 2.290 95 H HA -0.149 4.408 4.556 0.001 0.000 0.298 95 H C 1.662 176.824 175.328 -0.278 0.000 1.087 95 H CA 1.994 57.880 56.048 -0.269 0.000 1.291 95 H CB -0.233 29.352 29.762 -0.294 0.000 1.369 95 H HN 0.075 nan 8.280 nan 0.000 0.492 96 F N 0.452 120.285 119.950 -0.195 0.000 2.146 96 F HA -0.122 4.405 4.527 0.001 0.000 0.298 96 F C 2.986 178.811 175.800 0.042 0.000 1.096 96 F CA 1.720 59.713 58.000 -0.012 0.000 1.275 96 F CB -1.061 38.080 39.000 0.234 0.000 1.008 96 F HN 0.432 nan 8.300 nan 0.000 0.480 97 T N -2.331 112.326 114.554 0.172 0.000 2.821 97 T HA -0.140 4.211 4.350 0.001 0.000 0.267 97 T C 1.639 176.316 174.700 -0.038 0.000 1.046 97 T CA 1.529 63.691 62.100 0.104 0.000 1.139 97 T CB -0.436 68.499 68.868 0.110 0.000 0.871 97 T HN 0.332 nan 8.240 nan 0.000 0.454 98 E N 0.781 120.910 120.200 -0.119 0.000 2.318 98 E HA 0.193 4.544 4.350 0.001 0.000 0.193 98 E C 2.254 178.677 176.600 -0.296 0.000 0.998 98 E CA 0.369 56.665 56.400 -0.173 0.000 0.859 98 E CB -0.157 29.453 29.700 -0.150 0.000 0.812 98 E HN 0.665 nan 8.360 nan 0.000 0.492 99 G N 0.106 108.627 108.800 -0.465 0.000 2.880 99 G HA2 0.033 3.994 3.960 0.001 0.000 0.209 99 G HA3 0.033 3.994 3.960 0.001 0.000 0.209 99 G C -0.048 174.126 174.900 -1.210 0.000 1.157 99 G CA -0.020 44.582 45.100 -0.830 0.000 0.779 99 G HN -0.005 nan 8.290 nan 0.000 0.539 100 F N 0.195 119.886 119.950 -0.431 0.000 2.617 100 F HA 0.339 4.867 4.527 0.001 0.000 0.325 100 F C 0.179 175.541 175.800 -0.730 0.000 1.179 100 F CA -1.434 56.095 58.000 -0.784 0.000 0.965 100 F CB 1.814 40.226 39.000 -0.980 0.000 1.232 100 F HN -0.151 nan 8.300 nan 0.000 0.461 101 D N 1.762 121.878 120.400 -0.474 0.000 2.182 101 D HA -0.199 4.442 4.640 0.001 0.000 0.201 101 D C 1.812 178.028 176.300 -0.141 0.000 0.986 101 D CA 1.776 55.654 54.000 -0.204 0.000 0.847 101 D CB -0.086 40.697 40.800 -0.028 0.000 0.942 101 D HN 0.776 nan 8.370 nan 0.000 0.467 102 W N 0.680 121.909 121.300 -0.119 0.000 3.047 102 W HA 0.242 4.903 4.660 0.001 0.000 0.250 102 W C 0.122 176.504 176.519 -0.229 0.000 1.314 102 W CA -0.318 56.860 57.345 -0.278 0.000 1.540 102 W CB -0.446 28.622 29.460 -0.652 0.000 1.127 102 W HN -0.354 nan 8.180 nan 0.000 0.679 103 V N 3.369 123.103 119.914 -0.299 0.000 2.368 103 V HA 0.113 4.233 4.120 0.001 0.000 0.266 103 V C 1.272 177.365 176.094 -0.003 0.000 1.045 103 V CA 0.588 62.852 62.300 -0.059 0.000 0.899 103 V CB 0.695 32.542 31.823 0.041 0.000 1.006 103 V HN 0.328 nan 8.190 nan 0.000 0.470 104 T N 0.896 115.465 114.554 0.024 0.000 3.044 104 T HA 0.492 4.843 4.350 0.001 0.000 0.250 104 T C 0.757 175.508 174.700 0.085 0.000 1.081 104 T CA 0.491 62.612 62.100 0.035 0.000 1.040 104 T CB 0.596 69.472 68.868 0.013 0.000 0.962 104 T HN 0.932 nan 8.240 nan 0.000 0.506 105 G N -1.135 107.746 108.800 0.136 0.000 2.428 105 G HA2 0.598 4.559 3.960 0.001 0.000 0.305 105 G HA3 0.598 4.559 3.960 0.001 0.000 0.305 105 G C -0.659 174.333 174.900 0.154 0.000 1.260 105 G CA -0.155 45.055 45.100 0.183 0.000 0.853 105 G HN 0.901 nan 8.290 nan 0.000 0.480 106 G N -1.328 107.447 108.800 -0.041 0.000 2.317 106 G HA2 0.615 4.576 3.960 0.001 0.000 0.293 106 G HA3 0.615 4.576 3.960 0.001 0.000 0.293 106 G C -1.773 172.621 174.900 -0.843 0.000 1.287 106 G CA -0.138 44.569 45.100 -0.654 0.000 0.850 106 G HN 0.867 nan 8.290 nan 0.000 0.515 107 R N -0.160 119.594 120.500 -1.244 0.000 2.502 107 R HA 0.479 4.819 4.340 0.001 0.000 0.298 107 R C -1.684 174.075 176.300 -0.902 0.000 1.018 107 R CA -0.781 54.884 56.100 -0.726 0.000 0.899 107 R CB 1.135 31.185 30.300 -0.417 0.000 1.181 107 R HN 0.532 nan 8.270 nan 0.000 0.444 108 W N 3.685 124.910 121.300 -0.125 0.000 2.600 108 W HA 0.685 5.346 4.660 0.001 0.000 0.325 108 W C -0.625 175.808 176.519 -0.144 0.000 1.034 108 W CA -0.805 56.455 57.345 -0.142 0.000 1.226 108 W CB 2.209 31.586 29.460 -0.138 0.000 1.379 108 W HN 0.640 nan 8.180 nan 0.000 0.466 109 A N 1.976 124.799 122.820 0.006 0.000 2.479 109 A HA 1.020 5.341 4.320 0.001 0.000 0.296 109 A C -1.418 176.132 177.584 -0.056 0.000 1.121 109 A CA -0.624 51.383 52.037 -0.050 0.000 0.743 109 A CB 1.910 20.855 19.000 -0.092 0.000 1.323 109 A HN 0.773 nan 8.150 nan 0.000 0.415 110 A N 0.177 122.940 122.820 -0.096 0.000 2.604 110 A HA 0.711 5.032 4.320 0.001 0.000 0.295 110 A C -1.250 176.212 177.584 -0.204 0.000 1.067 110 A CA -0.440 51.521 52.037 -0.126 0.000 0.683 110 A CB 1.220 20.157 19.000 -0.105 0.000 1.281 110 A HN 0.783 nan 8.150 nan 0.000 0.407 111 Q N 0.540 120.163 119.800 -0.294 0.000 2.312 111 Q HA 0.526 4.866 4.340 0.001 0.000 0.263 111 Q C -0.887 174.656 176.000 -0.761 0.000 0.995 111 Q CA -0.460 55.053 55.803 -0.484 0.000 0.853 111 Q CB 2.379 30.822 28.738 -0.492 0.000 1.300 111 Q HN 0.702 nan 8.270 nan 0.000 0.448 112 Q N 2.902 122.231 119.800 -0.786 0.000 2.333 112 Q HA 0.405 4.746 4.340 0.001 0.000 0.268 112 Q C -1.564 173.822 176.000 -1.024 0.000 1.007 112 Q CA -0.441 54.880 55.803 -0.803 0.000 0.810 112 Q CB 0.874 29.244 28.738 -0.613 0.000 1.264 112 Q HN 0.504 nan 8.270 nan 0.000 0.452 113 F N 3.143 122.861 119.950 -0.386 0.000 2.421 113 F HA 0.444 4.972 4.527 0.001 0.000 0.337 113 F C -0.299 175.248 175.800 -0.422 0.000 1.105 113 F CA -0.773 57.002 58.000 -0.375 0.000 1.049 113 F CB 0.869 39.764 39.000 -0.175 0.000 1.139 113 F HN 0.436 nan 8.300 nan 0.000 0.479 114 F N 1.049 121.050 119.950 0.084 0.000 2.385 114 F HA 0.425 4.952 4.527 0.001 0.000 0.336 114 F C -0.630 175.131 175.800 -0.066 0.000 1.100 114 F CA -0.698 57.343 58.000 0.068 0.000 1.116 114 F CB 0.943 39.978 39.000 0.059 0.000 1.166 114 F HN 0.372 nan 8.300 nan 0.000 0.511 115 W N 1.602 123.058 121.300 0.260 0.000 2.936 115 W HA 0.435 5.095 4.660 0.001 0.000 0.338 115 W C -1.137 175.518 176.519 0.227 0.000 1.121 115 W CA -0.591 56.865 57.345 0.185 0.000 1.209 115 W CB 1.493 30.983 29.460 0.050 0.000 1.420 115 W HN 0.271 nan 8.180 nan 0.000 0.516 116 D N 1.507 122.197 120.400 0.483 0.000 2.457 116 D HA 0.377 5.017 4.640 0.001 0.000 0.240 116 D C -0.145 176.413 176.300 0.430 0.000 1.041 116 D CA -0.886 53.337 54.000 0.370 0.000 0.861 116 D CB 1.731 42.662 40.800 0.219 0.000 1.394 116 D HN 0.138 nan 8.370 nan 0.000 0.473 117 R N 0.772 121.469 120.500 0.328 0.000 2.641 117 R HA 0.353 4.694 4.340 0.001 0.000 0.269 117 R C 0.207 176.541 176.300 0.056 0.000 1.074 117 R CA -0.263 55.908 56.100 0.118 0.000 1.133 117 R CB 0.840 31.155 30.300 0.025 0.000 1.029 117 R HN 0.339 nan 8.270 nan 0.000 0.488 118 I N 3.128 123.675 120.570 -0.039 0.000 2.301 118 I HA 0.002 4.173 4.170 0.001 0.000 0.292 118 I C -0.014 176.100 176.117 -0.005 0.000 1.046 118 I CA -0.115 61.178 61.300 -0.011 0.000 1.282 118 I CB 0.545 38.512 38.000 -0.056 0.000 1.409 118 I HN 0.702 nan 8.210 nan 0.000 0.484 119 N N 4.318 123.024 118.700 0.010 0.000 2.727 119 N HA -0.258 4.483 4.740 0.001 0.000 0.249 119 N C 0.246 175.749 175.510 -0.010 0.000 1.048 119 N CA 1.203 54.255 53.050 0.004 0.000 0.714 119 N CB -0.954 37.535 38.487 0.004 0.000 0.959 119 N HN 0.819 nan 8.380 nan 0.000 0.544 120 D N -2.084 118.311 120.400 -0.009 0.000 2.983 120 D HA -0.286 4.354 4.640 0.001 0.000 0.225 120 D C -0.295 175.956 176.300 -0.082 0.000 1.174 120 D CA 1.114 55.097 54.000 -0.028 0.000 0.831 120 D CB -0.983 39.801 40.800 -0.027 0.000 1.104 120 D HN 0.667 nan 8.370 nan 0.000 0.421 121 H N 0.384 119.329 119.070 -0.208 0.000 2.897 121 H HA 0.037 4.594 4.556 0.001 0.000 0.347 121 H C 0.938 176.034 175.328 -0.387 0.000 1.068 121 H CA 0.867 56.727 56.048 -0.313 0.000 1.426 121 H CB 0.945 30.476 29.762 -0.384 0.000 1.410 121 H HN 0.084 nan 8.280 nan 0.000 0.597 122 D N 1.317 121.446 120.400 -0.453 0.000 2.178 122 D HA -0.141 4.500 4.640 0.001 0.000 0.201 122 D C 1.112 177.344 176.300 -0.115 0.000 0.980 122 D CA 1.519 55.380 54.000 -0.232 0.000 0.842 122 D CB 0.066 40.721 40.800 -0.242 0.000 0.948 122 D HN 0.762 nan 8.370 nan 0.000 0.472 123 H N -2.787 116.289 119.070 0.010 0.000 3.038 123 H HA 0.665 5.222 4.556 0.001 0.000 0.238 123 H C -0.856 174.237 175.328 -0.393 0.000 1.246 123 H CA -0.464 55.477 56.048 -0.179 0.000 0.966 123 H CB -0.182 29.434 29.762 -0.243 0.000 2.394 123 H HN -0.052 nan 8.280 nan 0.000 0.633 124 A N 1.283 123.564 122.820 -0.899 0.000 2.356 124 A HA 0.653 4.974 4.320 0.001 0.000 0.310 124 A C -1.643 175.458 177.584 -0.805 0.000 1.075 124 A CA -0.479 51.138 52.037 -0.700 0.000 0.746 124 A CB 1.292 19.759 19.000 -0.889 0.000 1.221 124 A HN 0.212 nan 8.150 nan 0.000 0.443 125 F N 0.554 120.521 119.950 0.027 0.000 2.629 125 F HA 0.758 5.285 4.527 0.001 0.000 0.316 125 F C 0.572 176.579 175.800 0.345 0.000 1.081 125 F CA -0.531 57.578 58.000 0.182 0.000 0.954 125 F CB 2.310 41.428 39.000 0.196 0.000 1.337 125 F HN 0.609 nan 8.300 nan 0.000 0.474 126 S N 0.640 116.705 115.700 0.609 0.000 2.548 126 S HA 0.652 5.122 4.470 0.001 0.000 0.286 126 S C -1.017 173.741 174.600 0.263 0.000 1.098 126 S CA -1.081 57.366 58.200 0.411 0.000 0.930 126 S CB 2.230 65.546 63.200 0.194 0.000 1.070 126 S HN 0.589 nan 8.310 nan 0.000 0.480 127 R N 1.598 121.970 120.500 -0.213 0.000 2.390 127 R HA 0.278 4.618 4.340 0.001 0.000 0.291 127 R C -0.621 175.529 176.300 -0.250 0.000 1.070 127 R CA -0.276 55.430 56.100 -0.656 0.000 1.014 127 R CB 0.565 30.268 30.300 -0.994 0.000 1.007 127 R HN 0.802 nan 8.270 nan 0.000 0.466 128 N N 2.620 121.223 118.700 -0.163 0.000 2.527 128 N HA 0.072 4.813 4.740 0.001 0.000 0.236 128 N C -0.312 175.196 175.510 -0.004 0.000 0.999 128 N CA -0.079 52.962 53.050 -0.014 0.000 0.935 128 N CB 0.709 39.247 38.487 0.086 0.000 1.132 128 N HN 0.396 nan 8.380 nan 0.000 0.511 129 K N 1.190 121.570 120.400 -0.034 0.000 2.417 129 K HA 0.144 4.464 4.320 0.001 0.000 0.196 129 K C 0.780 177.400 176.600 0.032 0.000 1.023 129 K CA 0.004 56.282 56.287 -0.016 0.000 1.122 129 K CB 0.388 32.850 32.500 -0.064 0.000 0.850 129 K HN 0.368 nan 8.250 nan 0.000 0.521 130 S N 1.574 117.300 115.700 0.043 0.000 2.547 130 S HA -0.108 4.362 4.470 0.001 0.000 0.235 130 S C 0.308 174.947 174.600 0.065 0.000 0.980 130 S CA 0.758 58.980 58.200 0.036 0.000 0.941 130 S CB -0.314 62.896 63.200 0.017 0.000 0.763 130 S HN 0.531 nan 8.310 nan 0.000 0.532 131 E N -1.349 118.934 120.200 0.138 0.000 2.396 131 E HA 0.516 4.867 4.350 0.001 0.000 0.280 131 E C -1.953 174.821 176.600 0.290 0.000 1.065 131 E CA -0.939 55.574 56.400 0.189 0.000 0.831 131 E CB 1.161 30.984 29.700 0.204 0.000 1.272 131 E HN -0.110 nan 8.360 nan 0.000 0.443 132 V N 1.061 121.121 119.914 0.243 0.000 2.638 132 V HA 0.520 4.641 4.120 0.001 0.000 0.306 132 V C -0.358 175.821 176.094 0.141 0.000 1.052 132 V CA -0.806 61.586 62.300 0.152 0.000 0.885 132 V CB 1.785 33.662 31.823 0.090 0.000 0.999 132 V HN 0.707 nan 8.190 nan 0.000 0.424 133 R N 2.515 123.010 120.500 -0.008 0.000 2.428 133 R HA 0.747 5.088 4.340 0.001 0.000 0.294 133 R C -0.260 175.938 176.300 -0.171 0.000 1.000 133 R CA -0.071 56.021 56.100 -0.014 0.000 0.960 133 R CB 1.585 31.718 30.300 -0.279 0.000 1.076 133 R HN 0.910 nan 8.270 nan 0.000 0.475 134 T N 0.072 114.558 114.554 -0.113 0.000 2.916 134 T HA 0.831 5.181 4.350 0.001 0.000 0.292 134 T C -0.991 173.592 174.700 -0.195 0.000 1.055 134 T CA -0.861 61.136 62.100 -0.171 0.000 1.009 134 T CB 1.992 70.777 68.868 -0.139 0.000 1.118 134 T HN 0.687 nan 8.240 nan 0.000 0.497 135 A N 1.202 123.908 122.820 -0.189 0.000 2.517 135 A HA 0.730 5.050 4.320 0.001 0.000 0.297 135 A C -1.305 176.183 177.584 -0.160 0.000 1.050 135 A CA -0.751 51.174 52.037 -0.187 0.000 0.694 135 A CB 1.784 20.678 19.000 -0.176 0.000 1.277 135 A HN 1.004 nan 8.150 nan 0.000 0.400 136 V N 2.507 122.319 119.914 -0.170 0.000 2.577 136 V HA 0.622 4.742 4.120 0.001 0.000 0.303 136 V C -1.063 174.962 176.094 -0.114 0.000 1.042 136 V CA -0.474 61.742 62.300 -0.140 0.000 0.872 136 V CB 1.595 33.308 31.823 -0.183 0.000 0.998 136 V HN 0.956 nan 8.190 nan 0.000 0.423 137 L N 4.258 125.468 121.223 -0.022 0.000 2.362 137 L HA 0.716 5.056 4.340 0.001 0.000 0.275 137 L C -0.470 176.473 176.870 0.121 0.000 0.998 137 L CA 0.243 55.112 54.840 0.048 0.000 0.820 137 L CB 1.794 43.915 42.059 0.103 0.000 1.270 137 L HN 0.706 nan 8.230 nan 0.000 0.415 138 E N 5.552 125.798 120.200 0.077 0.000 2.234 138 E HA 0.500 4.851 4.350 0.001 0.000 0.266 138 E C -1.264 175.434 176.600 0.163 0.000 0.877 138 E CA -0.555 55.898 56.400 0.088 0.000 0.758 138 E CB 2.470 32.170 29.700 -0.000 0.000 1.170 138 E HN 0.568 nan 8.360 nan 0.000 0.415 139 I N 1.657 122.375 120.570 0.248 0.000 2.433 139 I HA 0.236 4.407 4.170 0.001 0.000 0.292 139 I C -0.226 175.981 176.117 0.149 0.000 1.001 139 I CA -0.466 60.965 61.300 0.219 0.000 1.119 139 I CB 1.940 40.119 38.000 0.299 0.000 1.289 139 I HN 0.268 nan 8.210 nan 0.000 0.438 140 S N 4.444 120.206 115.700 0.104 0.000 2.652 140 S HA 0.645 5.116 4.470 0.001 0.000 0.252 140 S C 0.184 174.816 174.600 0.054 0.000 1.219 140 S CA 0.294 58.534 58.200 0.067 0.000 1.151 140 S CB 0.520 63.747 63.200 0.044 0.000 1.080 140 S HN 1.134 nan 8.310 nan 0.000 0.481 141 G N 4.069 112.899 108.800 0.050 0.000 2.565 141 G HA2 -0.344 3.617 3.960 0.001 0.000 0.295 141 G HA3 -0.344 3.617 3.960 0.001 0.000 0.295 141 G C 1.099 176.020 174.900 0.035 0.000 1.165 141 G CA 0.901 46.021 45.100 0.034 0.000 0.977 141 G HN 1.758 nan 8.290 nan 0.000 0.546 142 S N 0.585 116.302 115.700 0.029 0.000 2.524 142 S HA 0.336 4.807 4.470 0.001 0.000 0.216 142 S C 0.748 175.372 174.600 0.040 0.000 0.987 142 S CA 1.224 59.440 58.200 0.027 0.000 0.909 142 S CB 0.389 63.600 63.200 0.018 0.000 0.781 142 S HN 0.947 nan 8.310 nan 0.000 0.521 143 E N 1.509 121.741 120.200 0.052 0.000 2.316 143 E HA 0.179 4.530 4.350 0.001 0.000 0.275 143 E C -0.926 175.726 176.600 0.086 0.000 1.029 143 E CA -0.231 56.212 56.400 0.071 0.000 0.871 143 E CB 0.457 30.204 29.700 0.079 0.000 1.022 143 E HN 0.398 nan 8.360 nan 0.000 0.418 144 Q N 2.536 122.388 119.800 0.086 0.000 2.339 144 Q HA 0.535 4.876 4.340 0.001 0.000 0.268 144 Q C -1.331 174.720 176.000 0.084 0.000 1.027 144 Q CA -0.731 55.122 55.803 0.084 0.000 0.759 144 Q CB 2.159 30.934 28.738 0.061 0.000 1.244 144 Q HN 0.567 nan 8.270 nan 0.000 0.464 145 A N 3.963 126.822 122.820 0.065 0.000 2.318 145 A HA 0.757 5.077 4.320 0.001 0.000 0.324 145 A C -0.761 176.785 177.584 -0.063 0.000 1.170 145 A CA -0.524 51.499 52.037 -0.024 0.000 0.810 145 A CB 0.653 19.579 19.000 -0.123 0.000 1.198 145 A HN 0.761 nan 8.150 nan 0.000 0.484 146 I N 2.342 122.893 120.570 -0.032 0.000 2.509 146 I HA 0.450 4.621 4.170 0.001 0.000 0.293 146 I C -0.924 175.119 176.117 -0.124 0.000 1.020 146 I CA -0.919 60.370 61.300 -0.017 0.000 1.088 146 I CB 2.238 40.337 38.000 0.165 0.000 1.267 146 I HN 0.296 nan 8.210 nan 0.000 0.430 147 V N 5.303 125.055 119.914 -0.270 0.000 2.407 147 V HA 0.660 4.781 4.120 0.001 0.000 0.291 147 V C 0.145 175.960 176.094 -0.465 0.000 1.018 147 V CA -0.412 61.620 62.300 -0.446 0.000 0.842 147 V CB 1.572 33.049 31.823 -0.576 0.000 0.996 147 V HN 0.851 nan 8.190 nan 0.000 0.426 148 A N 3.702 126.054 122.820 -0.779 0.000 2.281 148 A HA 1.046 5.367 4.320 0.001 0.000 0.329 148 A C 0.294 177.048 177.584 -1.383 0.000 1.122 148 A CA 0.097 51.645 52.037 -0.814 0.000 0.850 148 A CB 1.718 20.419 19.000 -0.498 0.000 1.207 148 A HN 1.300 nan 8.150 nan 0.000 0.495 149 G N -1.172 107.078 108.800 -0.916 0.000 2.550 149 G HA2 0.539 4.500 3.960 0.001 0.000 0.293 149 G HA3 0.539 4.500 3.960 0.001 0.000 0.293 149 G C -1.701 173.168 174.900 -0.052 0.000 1.402 149 G CA -0.167 44.493 45.100 -0.733 0.000 0.784 149 G HN 1.183 nan 8.290 nan 0.000 0.482 150 I N -0.127 120.521 120.570 0.129 0.000 2.802 150 I HA 0.727 4.898 4.170 0.001 0.000 0.298 150 I C -1.268 174.929 176.117 0.133 0.000 1.176 150 I CA -0.832 60.617 61.300 0.248 0.000 1.025 150 I CB 2.282 40.465 38.000 0.305 0.000 1.243 150 I HN 0.891 nan 8.210 nan 0.000 0.424 151 E N 4.273 124.543 120.200 0.116 0.000 2.407 151 E HA 0.527 4.877 4.350 0.001 0.000 0.279 151 E C -0.052 176.583 176.600 0.057 0.000 1.012 151 E CA -0.498 55.938 56.400 0.060 0.000 0.800 151 E CB 1.726 31.448 29.700 0.037 0.000 1.276 151 E HN 0.968 nan 8.360 nan 0.000 0.452 152 G N 0.626 109.436 108.800 0.017 0.000 2.148 152 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 152 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 152 G C -0.293 174.606 174.900 -0.002 0.000 0.981 152 G CA 0.365 45.470 45.100 0.008 0.000 0.670 152 G HN 0.448 nan 8.290 nan 0.000 0.528 153 L N 2.781 123.996 121.223 -0.014 0.000 2.288 153 L HA 0.631 4.972 4.340 0.001 0.000 0.283 153 L C 0.523 177.330 176.870 -0.107 0.000 1.072 153 L CA -0.358 54.458 54.840 -0.040 0.000 0.862 153 L CB 0.389 42.431 42.059 -0.029 0.000 1.245 153 L HN 0.089 nan 8.230 nan 0.000 0.432 154 T N 4.833 119.325 114.554 -0.104 0.000 2.794 154 T HA 0.542 4.893 4.350 0.001 0.000 0.296 154 T C -0.066 174.526 174.700 -0.180 0.000 0.949 154 T CA -0.184 61.831 62.100 -0.142 0.000 1.101 154 T CB 0.869 69.677 68.868 -0.100 0.000 0.905 154 T HN 0.500 nan 8.240 nan 0.000 0.516 155 V N 2.227 121.968 119.914 -0.288 0.000 3.001 155 V HA 0.912 5.033 4.120 0.001 0.000 0.314 155 V C -0.892 175.068 176.094 -0.223 0.000 1.099 155 V CA -1.214 60.885 62.300 -0.336 0.000 0.989 155 V CB 2.030 33.406 31.823 -0.746 0.000 1.040 155 V HN 0.836 nan 8.190 nan 0.000 0.434 156 L N 1.566 122.787 121.223 -0.002 0.000 2.513 156 L HA 0.643 4.983 4.340 0.001 0.000 0.261 156 L C -1.074 175.869 176.870 0.121 0.000 0.945 156 L CA -0.499 54.367 54.840 0.044 0.000 0.848 156 L CB 2.163 44.132 42.059 -0.149 0.000 1.334 156 L HN 0.809 nan 8.230 nan 0.000 0.407 157 K N 2.369 122.803 120.400 0.056 0.000 2.274 157 K HA 0.338 4.658 4.320 0.001 0.000 0.262 157 K C 0.526 177.045 176.600 -0.134 0.000 0.961 157 K CA -0.225 56.021 56.287 -0.068 0.000 0.833 157 K CB 2.011 34.386 32.500 -0.210 0.000 1.102 157 K HN 0.756 nan 8.250 nan 0.000 0.436 158 S N 0.449 116.080 115.700 -0.115 0.000 2.496 158 S HA -0.031 4.440 4.470 0.001 0.000 0.224 158 S C 1.008 175.561 174.600 -0.078 0.000 0.996 158 S CA 0.409 58.526 58.200 -0.138 0.000 0.927 158 S CB 0.181 63.335 63.200 -0.078 0.000 0.774 158 S HN 0.663 nan 8.310 nan 0.000 0.524 159 T N -1.122 113.400 114.554 -0.054 0.000 2.665 159 T HA 0.525 4.875 4.350 0.001 0.000 0.303 159 T C 0.031 174.708 174.700 -0.037 0.000 1.334 159 T CA 0.302 62.395 62.100 -0.011 0.000 1.011 159 T CB 0.900 69.790 68.868 0.037 0.000 1.573 159 T HN 1.014 nan 8.240 nan 0.000 0.492 160 G N 0.961 109.768 108.800 0.011 0.000 2.160 160 G HA2 -0.049 3.911 3.960 0.001 0.000 0.244 160 G HA3 -0.049 3.911 3.960 0.001 0.000 0.244 160 G C -0.005 174.721 174.900 -0.290 0.000 1.022 160 G CA 0.763 45.853 45.100 -0.017 0.000 0.741 160 G HN 1.182 nan 8.290 nan 0.000 0.508 161 S N -0.760 114.808 115.700 -0.219 0.000 2.575 161 S HA 0.708 5.179 4.470 0.001 0.000 0.278 161 S C -0.555 173.991 174.600 -0.091 0.000 1.139 161 S CA -0.259 57.806 58.200 -0.225 0.000 0.954 161 S CB 1.685 64.798 63.200 -0.146 0.000 1.054 161 S HN 0.419 nan 8.310 nan 0.000 0.483 162 E N 1.894 122.050 120.200 -0.074 0.000 2.392 162 E HA 0.618 4.969 4.350 0.001 0.000 0.269 162 E C -1.878 174.798 176.600 0.127 0.000 0.924 162 E CA -0.819 55.629 56.400 0.078 0.000 0.784 162 E CB 2.143 31.921 29.700 0.131 0.000 1.292 162 E HN 0.443 nan 8.360 nan 0.000 0.447 163 F N 2.362 122.302 119.950 -0.016 0.000 3.152 163 F HA 0.278 4.806 4.527 0.001 0.000 0.367 163 F C -1.602 174.327 175.800 0.215 0.000 1.272 163 F CA -0.198 57.802 58.000 -0.001 0.000 1.172 163 F CB 0.641 39.671 39.000 0.050 0.000 1.552 163 F HN 0.632 nan 8.300 nan 0.000 0.616 164 H N 1.601 120.555 119.070 -0.193 0.000 2.960 164 H HA 0.733 5.289 4.556 0.001 0.000 0.323 164 H C 0.544 175.669 175.328 -0.338 0.000 1.326 164 H CA -1.350 54.563 56.048 -0.225 0.000 1.124 164 H CB 1.356 31.049 29.762 -0.115 0.000 1.853 164 H HN 0.767 nan 8.280 nan 0.000 0.536 165 G N -0.649 108.002 108.800 -0.249 0.000 2.159 165 G HA2 -0.270 3.690 3.960 0.001 0.000 0.256 165 G HA3 -0.270 3.690 3.960 0.001 0.000 0.256 165 G C -0.008 174.743 174.900 -0.249 0.000 0.977 165 G CA 0.333 45.311 45.100 -0.204 0.000 0.652 165 G HN 0.837 nan 8.290 nan 0.000 0.531 166 F N 0.894 120.704 119.950 -0.233 0.000 2.382 166 F HA 0.721 5.249 4.527 0.001 0.000 0.331 166 F C -0.859 174.906 175.800 -0.058 0.000 1.121 166 F CA -2.995 54.909 58.000 -0.160 0.000 1.183 166 F CB -0.332 38.548 39.000 -0.200 0.000 1.207 166 F HN 0.035 nan 8.300 nan 0.000 0.555 167 P HA 0.182 nan 4.420 nan 0.000 0.271 167 P C -1.127 176.269 177.300 0.159 0.000 1.218 167 P CA -0.446 62.706 63.100 0.087 0.000 0.780 167 P CB 0.810 32.564 31.700 0.090 0.000 0.901 168 R N 2.138 122.679 120.500 0.068 0.000 2.666 168 R HA 0.171 4.512 4.340 0.001 0.000 0.275 168 R C 0.621 176.959 176.300 0.062 0.000 1.266 168 R CA -0.567 55.591 56.100 0.096 0.000 1.401 168 R CB 0.322 30.640 30.300 0.030 0.000 1.145 168 R HN 0.582 nan 8.270 nan 0.000 0.581 169 D N 1.796 122.245 120.400 0.081 0.000 2.356 169 D HA -0.066 4.575 4.640 0.001 0.000 0.258 169 D C 0.785 177.068 176.300 -0.027 0.000 1.279 169 D CA -0.392 53.624 54.000 0.027 0.000 1.016 169 D CB 0.829 41.662 40.800 0.054 0.000 1.107 169 D HN 0.318 nan 8.370 nan 0.000 0.544 170 K N -1.112 119.198 120.400 -0.150 0.000 2.515 170 K HA -0.140 4.180 4.320 0.001 0.000 0.196 170 K C 0.503 176.893 176.600 -0.349 0.000 1.038 170 K CA 0.948 57.060 56.287 -0.291 0.000 0.967 170 K CB -0.362 31.868 32.500 -0.449 0.000 0.780 170 K HN 0.323 nan 8.250 nan 0.000 0.483 171 Y N 1.299 121.623 120.300 0.041 0.000 2.584 171 Y HA 0.226 4.777 4.550 0.001 0.000 0.254 171 Y C -0.077 175.854 175.900 0.052 0.000 1.177 171 Y CA -0.593 57.530 58.100 0.039 0.000 1.216 171 Y CB 0.754 39.232 38.460 0.031 0.000 1.172 171 Y HN -0.121 nan 8.280 nan 0.000 0.529 172 T N 0.631 115.288 114.554 0.171 0.000 2.729 172 T HA 0.226 4.577 4.350 0.001 0.000 0.296 172 T C 1.185 175.977 174.700 0.153 0.000 0.928 172 T CA 0.280 62.485 62.100 0.174 0.000 1.045 172 T CB 0.946 69.938 68.868 0.207 0.000 0.902 172 T HN 0.429 nan 8.240 nan 0.000 0.500 173 T N 0.744 115.386 114.554 0.146 0.000 2.975 173 T HA 0.219 4.569 4.350 0.001 0.000 0.261 173 T C 0.576 175.364 174.700 0.147 0.000 0.984 173 T CA -0.484 61.689 62.100 0.121 0.000 0.911 173 T CB -0.073 68.845 68.868 0.083 0.000 1.127 173 T HN 0.315 nan 8.240 nan 0.000 0.514 174 L N 3.435 124.766 121.223 0.179 0.000 2.499 174 L HA 0.312 4.653 4.340 0.001 0.000 0.273 174 L C -0.118 176.973 176.870 0.369 0.000 1.195 174 L CA 0.320 55.285 54.840 0.208 0.000 0.882 174 L CB 0.259 42.369 42.059 0.084 0.000 1.133 174 L HN 0.180 nan 8.230 nan 0.000 0.483 175 Q N 3.894 123.877 119.800 0.304 0.000 2.227 175 Q HA 0.308 4.649 4.340 0.001 0.000 0.245 175 Q C -0.497 175.735 176.000 0.386 0.000 0.926 175 Q CA -0.446 55.526 55.803 0.282 0.000 0.895 175 Q CB 1.140 29.978 28.738 0.167 0.000 1.230 175 Q HN 0.640 nan 8.270 nan 0.000 0.450 176 E N 0.565 120.916 120.200 0.251 0.000 2.390 176 E HA 0.253 4.604 4.350 0.001 0.000 0.261 176 E C -0.369 176.372 176.600 0.235 0.000 1.076 176 E CA 0.183 56.728 56.400 0.242 0.000 0.905 176 E CB 0.881 30.591 29.700 0.016 0.000 0.984 176 E HN 0.343 nan 8.360 nan 0.000 0.427 177 T N -0.291 114.438 114.554 0.293 0.000 2.923 177 T HA 0.243 4.593 4.350 0.001 0.000 0.311 177 T C 0.075 174.946 174.700 0.285 0.000 1.183 177 T CA -0.537 61.709 62.100 0.244 0.000 1.020 177 T CB 1.397 70.409 68.868 0.241 0.000 1.165 177 T HN 0.538 nan 8.240 nan 0.000 0.482 178 T N -0.380 114.304 114.554 0.217 0.000 3.085 178 T HA 0.375 4.726 4.350 0.001 0.000 0.264 178 T C -0.200 174.611 174.700 0.185 0.000 1.019 178 T CA -0.254 61.985 62.100 0.232 0.000 0.910 178 T CB 0.122 69.087 68.868 0.161 0.000 1.059 178 T HN 0.462 nan 8.240 nan 0.000 0.542 179 D N 1.415 121.913 120.400 0.164 0.000 2.613 179 D HA 0.336 4.977 4.640 0.001 0.000 0.230 179 D C -0.717 175.673 176.300 0.151 0.000 1.365 179 D CA -0.413 53.672 54.000 0.141 0.000 0.976 179 D CB 1.835 42.715 40.800 0.134 0.000 1.415 179 D HN 0.633 nan 8.370 nan 0.000 0.589 180 R N 2.131 122.700 120.500 0.115 0.000 2.752 180 R HA 0.611 4.952 4.340 0.001 0.000 0.271 180 R C -0.856 175.448 176.300 0.007 0.000 1.026 180 R CA -0.895 55.276 56.100 0.117 0.000 0.901 180 R CB 0.908 31.281 30.300 0.123 0.000 1.243 180 R HN 0.142 nan 8.270 nan 0.000 0.463 181 I N 1.457 121.984 120.570 -0.073 0.000 2.472 181 I HA 0.222 4.393 4.170 0.001 0.000 0.290 181 I C -0.634 175.383 176.117 -0.167 0.000 1.016 181 I CA -0.944 60.212 61.300 -0.240 0.000 1.348 181 I CB 1.493 39.166 38.000 -0.545 0.000 1.417 181 I HN 0.431 nan 8.210 nan 0.000 0.521 182 L N 6.988 128.119 121.223 -0.154 0.000 2.372 182 L HA 0.711 5.052 4.340 0.001 0.000 0.273 182 L C -0.630 176.244 176.870 0.006 0.000 0.989 182 L CA -0.061 54.742 54.840 -0.062 0.000 0.841 182 L CB 1.124 43.148 42.059 -0.058 0.000 1.225 182 L HN 0.628 nan 8.230 nan 0.000 0.414 183 A N 3.127 125.910 122.820 -0.063 0.000 2.371 183 A HA 0.891 5.212 4.320 0.001 0.000 0.311 183 A C -0.515 177.018 177.584 -0.085 0.000 1.068 183 A CA -0.284 51.696 52.037 -0.095 0.000 0.744 183 A CB 1.796 20.650 19.000 -0.243 0.000 1.239 183 A HN 0.648 nan 8.150 nan 0.000 0.435 184 T N 0.094 114.551 114.554 -0.160 0.000 2.762 184 T HA 0.521 4.872 4.350 0.001 0.000 0.301 184 T C -2.081 172.484 174.700 -0.225 0.000 1.299 184 T CA -0.551 61.442 62.100 -0.180 0.000 1.005 184 T CB 1.534 70.311 68.868 -0.151 0.000 1.377 184 T HN 0.539 nan 8.240 nan 0.000 0.504 185 D N 1.973 122.261 120.400 -0.186 0.000 2.381 185 D HA 0.400 5.041 4.640 0.001 0.000 0.235 185 D C -0.296 175.918 176.300 -0.142 0.000 1.068 185 D CA -0.143 53.760 54.000 -0.163 0.000 0.832 185 D CB 1.826 42.541 40.800 -0.141 0.000 1.101 185 D HN 0.318 nan 8.370 nan 0.000 0.515 186 V N 2.240 122.062 119.914 -0.153 0.000 2.397 186 V HA 0.121 4.242 4.120 0.001 0.000 0.262 186 V C 0.666 176.740 176.094 -0.033 0.000 1.047 186 V CA 0.269 62.504 62.300 -0.108 0.000 1.003 186 V CB 0.678 32.423 31.823 -0.130 0.000 1.037 186 V HN 0.425 nan 8.190 nan 0.000 0.480 187 S N 4.527 120.220 115.700 -0.012 0.000 2.707 187 S HA 0.816 5.286 4.470 0.001 0.000 0.312 187 S C -0.323 174.309 174.600 0.053 0.000 1.116 187 S CA -0.033 58.181 58.200 0.022 0.000 1.078 187 S CB 0.891 64.093 63.200 0.004 0.000 0.997 187 S HN 1.047 nan 8.310 nan 0.000 0.477 188 A N 4.796 127.683 122.820 0.111 0.000 2.498 188 A HA 0.918 5.238 4.320 0.001 0.000 0.298 188 A C -0.819 176.885 177.584 0.201 0.000 1.075 188 A CA -0.876 51.270 52.037 0.182 0.000 0.714 188 A CB 1.503 20.655 19.000 0.254 0.000 1.299 188 A HN 0.764 nan 8.150 nan 0.000 0.407 189 R N 0.210 120.844 120.500 0.224 0.000 2.564 189 R HA 0.514 4.855 4.340 0.001 0.000 0.284 189 R C -1.891 174.606 176.300 0.329 0.000 1.031 189 R CA -0.301 55.854 56.100 0.093 0.000 0.904 189 R CB 1.844 32.243 30.300 0.165 0.000 1.199 189 R HN 0.842 nan 8.270 nan 0.000 0.443 190 W N 1.439 122.780 121.300 0.067 0.000 2.819 190 W HA 0.603 5.264 4.660 0.001 0.000 0.337 190 W C -0.740 175.684 176.519 -0.159 0.000 1.077 190 W CA -1.273 56.071 57.345 -0.003 0.000 1.226 190 W CB 0.895 30.274 29.460 -0.134 0.000 1.419 190 W HN 0.254 nan 8.180 nan 0.000 0.502 191 R N 2.902 123.480 120.500 0.131 0.000 2.265 191 R HA 0.342 4.682 4.340 0.001 0.000 0.319 191 R C -1.172 175.129 176.300 0.002 0.000 1.006 191 R CA -0.675 55.381 56.100 -0.073 0.000 0.880 191 R CB 0.555 30.851 30.300 -0.006 0.000 1.077 191 R HN 0.651 nan 8.270 nan 0.000 0.454 192 Y N 2.526 122.899 120.300 0.122 0.000 2.309 192 Y HA 0.062 4.612 4.550 0.001 0.000 0.327 192 Y C 1.363 177.317 175.900 0.090 0.000 1.172 192 Y CA -0.426 57.765 58.100 0.152 0.000 1.280 192 Y CB 1.106 39.678 38.460 0.187 0.000 1.234 192 Y HN 0.641 nan 8.280 nan 0.000 0.512 193 N N -0.386 118.477 118.700 0.272 0.000 2.270 193 N HA 0.033 4.773 4.740 0.001 0.000 0.198 193 N C -0.089 175.507 175.510 0.144 0.000 1.117 193 N CA 0.167 53.321 53.050 0.175 0.000 0.845 193 N CB 0.681 39.258 38.487 0.150 0.000 0.980 193 N HN 0.523 nan 8.380 nan 0.000 0.486 194 T N -0.653 113.993 114.554 0.154 0.000 2.885 194 T HA 0.173 4.524 4.350 0.001 0.000 0.322 194 T C 0.321 175.070 174.700 0.082 0.000 1.387 194 T CA -0.690 61.465 62.100 0.092 0.000 1.041 194 T CB 1.663 70.557 68.868 0.043 0.000 1.287 194 T HN -0.031 nan 8.240 nan 0.000 0.491 195 V N 0.354 120.315 119.914 0.078 0.000 3.649 195 V HA 0.486 4.607 4.120 0.001 0.000 0.275 195 V C 0.581 176.683 176.094 0.013 0.000 1.281 195 V CA 0.425 62.808 62.300 0.137 0.000 1.143 195 V CB -0.598 31.321 31.823 0.160 0.000 0.892 195 V HN 0.812 nan 8.190 nan 0.000 0.441 196 E N 1.463 121.616 120.200 -0.079 0.000 1.892 196 E HA 0.490 4.841 4.350 0.001 0.000 0.271 196 E C -0.846 175.571 176.600 -0.306 0.000 1.146 196 E CA -0.124 56.191 56.400 -0.143 0.000 1.096 196 E CB 0.979 30.635 29.700 -0.073 0.000 1.155 196 E HN 0.500 nan 8.360 nan 0.000 0.458 197 V N 1.135 120.668 119.914 -0.635 0.000 2.962 197 V HA 0.141 4.262 4.120 0.001 0.000 0.313 197 V C -0.199 175.357 176.094 -0.896 0.000 1.099 197 V CA -1.059 60.722 62.300 -0.865 0.000 0.971 197 V CB 2.340 33.325 31.823 -1.396 0.000 1.028 197 V HN 0.395 nan 8.190 nan 0.000 0.430 198 D N 1.879 121.985 120.400 -0.490 0.000 2.522 198 D HA 0.225 4.866 4.640 0.001 0.000 0.218 198 D C 0.847 177.039 176.300 -0.179 0.000 1.149 198 D CA -0.223 53.632 54.000 -0.242 0.000 0.981 198 D CB 0.206 40.955 40.800 -0.086 0.000 1.041 198 D HN 0.346 nan 8.370 nan 0.000 0.518 199 F N 1.118 121.072 119.950 0.006 0.000 2.115 199 F HA -0.231 4.297 4.527 0.001 0.000 0.300 199 F C 2.076 177.985 175.800 0.181 0.000 1.092 199 F CA 1.158 59.205 58.000 0.078 0.000 1.245 199 F CB -0.283 38.757 39.000 0.067 0.000 0.995 199 F HN 0.281 nan 8.300 nan 0.000 0.481 200 D N -0.191 120.396 120.400 0.311 0.000 2.117 200 D HA -0.089 4.552 4.640 0.001 0.000 0.198 200 D C 2.357 178.815 176.300 0.264 0.000 0.982 200 D CA 1.411 55.576 54.000 0.274 0.000 0.828 200 D CB -0.645 40.273 40.800 0.197 0.000 0.967 200 D HN 0.241 nan 8.370 nan 0.000 0.464 201 A N 0.490 123.416 122.820 0.178 0.000 1.898 201 A HA -0.108 4.213 4.320 0.001 0.000 0.216 201 A C 2.482 180.155 177.584 0.149 0.000 1.181 201 A CA 1.091 53.212 52.037 0.141 0.000 0.620 201 A CB -0.648 18.404 19.000 0.087 0.000 0.819 201 A HN 0.141 nan 8.150 nan 0.000 0.442 202 V N -1.370 118.629 119.914 0.141 0.000 2.427 202 V HA -0.252 3.869 4.120 0.001 0.000 0.248 202 V C 2.330 178.479 176.094 0.093 0.000 1.051 202 V CA 1.929 64.253 62.300 0.040 0.000 1.048 202 V CB -1.050 30.804 31.823 0.051 0.000 0.666 202 V HN 0.721 nan 8.190 nan 0.000 0.456 203 Y N 1.656 122.097 120.300 0.236 0.000 2.128 203 Y HA -0.253 4.298 4.550 0.001 0.000 0.284 203 Y C 2.399 178.387 175.900 0.147 0.000 1.154 203 Y CA 1.807 60.104 58.100 0.329 0.000 1.149 203 Y CB -0.494 38.205 38.460 0.399 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.883 122.078 122.820 0.234 0.000 1.902 204 A HA -0.209 4.112 4.320 0.001 0.000 0.217 204 A C 2.487 180.048 177.584 -0.040 0.000 1.181 204 A CA 1.974 54.060 52.037 0.082 0.000 0.623 204 A CB -1.404 17.682 19.000 0.143 0.000 0.818 204 A HN 0.539 nan 8.150 nan 0.000 0.443 205 S N -0.721 114.974 115.700 -0.009 0.000 2.355 205 S HA -0.116 4.355 4.470 0.001 0.000 0.222 205 S C 1.926 176.467 174.600 -0.099 0.000 1.031 205 S CA 1.587 59.792 58.200 0.009 0.000 0.993 205 S CB -0.506 62.807 63.200 0.189 0.000 0.859 205 S HN 0.282 nan 8.310 nan 0.000 0.453 206 V N 2.730 122.461 119.914 -0.304 0.000 2.295 206 V HA -0.159 3.962 4.120 0.001 0.000 0.246 206 V C 2.733 178.588 176.094 -0.398 0.000 1.049 206 V CA 2.288 64.282 62.300 -0.510 0.000 1.024 206 V CB -0.861 30.297 31.823 -1.108 0.000 0.648 206 V HN 0.537 nan 8.190 nan 0.000 0.447 207 R N 0.361 120.617 120.500 -0.407 0.000 2.094 207 R HA -0.182 4.159 4.340 0.001 0.000 0.239 207 R C 2.339 178.533 176.300 -0.176 0.000 1.137 207 R CA 2.174 58.089 56.100 -0.308 0.000 0.943 207 R CB -0.939 29.133 30.300 -0.381 0.000 0.850 207 R HN 0.515 nan 8.270 nan 0.000 0.433 208 G N 1.133 109.850 108.800 -0.139 0.000 2.440 208 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 208 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 208 G C 1.535 176.397 174.900 -0.064 0.000 1.154 208 G CA 0.934 45.988 45.100 -0.076 0.000 0.767 208 G HN 0.280 nan 8.290 nan 0.000 0.552 209 L N -0.159 121.015 121.223 -0.083 0.000 2.056 209 L HA 0.017 4.358 4.340 0.001 0.000 0.207 209 L C 2.907 179.741 176.870 -0.060 0.000 1.078 209 L CA 0.459 55.259 54.840 -0.067 0.000 0.749 209 L CB -0.406 41.607 42.059 -0.077 0.000 0.901 209 L HN 0.186 nan 8.230 nan 0.000 0.433 210 L N -0.975 120.196 121.223 -0.088 0.000 2.017 210 L HA -0.230 4.110 4.340 0.001 0.000 0.208 210 L C 2.520 179.401 176.870 0.019 0.000 1.073 210 L CA 0.799 55.610 54.840 -0.048 0.000 0.745 210 L CB -0.487 41.525 42.059 -0.079 0.000 0.894 210 L HN 0.215 nan 8.230 nan 0.000 0.432 211 L N 0.154 121.376 121.223 -0.002 0.000 2.083 211 L HA -0.201 4.140 4.340 0.001 0.000 0.209 211 L C 2.550 179.476 176.870 0.092 0.000 1.083 211 L CA 1.654 56.524 54.840 0.051 0.000 0.752 211 L CB -0.907 41.154 42.059 0.002 0.000 0.899 211 L HN 0.232 nan 8.230 nan 0.000 0.433 212 K N -0.641 119.781 120.400 0.036 0.000 2.025 212 K HA -0.138 4.183 4.320 0.001 0.000 0.207 212 K C 2.034 178.651 176.600 0.028 0.000 1.049 212 K CA 1.323 57.625 56.287 0.024 0.000 0.933 212 K CB -0.028 32.471 32.500 -0.002 0.000 0.714 212 K HN 0.249 nan 8.250 nan 0.000 0.438 213 A N 0.632 123.470 122.820 0.031 0.000 1.930 213 A HA -0.127 4.194 4.320 0.001 0.000 0.217 213 A C 1.964 179.571 177.584 0.039 0.000 1.175 213 A CA 1.115 53.166 52.037 0.023 0.000 0.627 213 A CB -0.742 18.266 19.000 0.012 0.000 0.815 213 A HN 0.527 nan 8.150 nan 0.000 0.443 214 F N 1.063 120.991 119.950 -0.036 0.000 2.134 214 F HA -0.058 4.470 4.527 0.001 0.000 0.299 214 F C 2.410 178.189 175.800 -0.035 0.000 1.097 214 F CA 1.340 59.318 58.000 -0.037 0.000 1.264 214 F CB -0.363 38.609 39.000 -0.045 0.000 1.001 214 F HN 0.230 nan 8.300 nan 0.000 0.479 215 A N -0.072 122.710 122.820 -0.062 0.000 1.898 215 A HA -0.083 4.237 4.320 0.001 0.000 0.214 215 A C 2.030 179.534 177.584 -0.135 0.000 1.183 215 A CA 1.506 53.463 52.037 -0.133 0.000 0.622 215 A CB -0.648 18.373 19.000 0.034 0.000 0.824 215 A HN 0.553 nan 8.150 nan 0.000 0.444 216 E N -0.370 119.785 120.200 -0.074 0.000 2.447 216 E HA 0.028 4.379 4.350 0.001 0.000 0.195 216 E C -0.257 176.320 176.600 -0.038 0.000 1.028 216 E CA 0.141 56.514 56.400 -0.044 0.000 0.876 216 E CB 0.048 29.738 29.700 -0.018 0.000 0.885 216 E HN 0.346 nan 8.360 nan 0.000 0.500 217 T N 1.295 115.808 114.554 -0.069 0.000 2.761 217 T HA 0.034 4.385 4.350 0.001 0.000 0.296 217 T C -0.397 174.272 174.700 -0.051 0.000 0.934 217 T CA -0.151 61.925 62.100 -0.039 0.000 1.091 217 T CB 0.265 69.106 68.868 -0.046 0.000 0.896 217 T HN 0.115 nan 8.240 nan 0.000 0.515 218 H N 2.918 121.953 119.070 -0.058 0.000 3.086 218 H HA 0.279 4.836 4.556 0.001 0.000 0.265 218 H C 0.459 175.764 175.328 -0.039 0.000 1.092 218 H CA 0.061 56.079 56.048 -0.050 0.000 1.487 218 H CB 0.087 29.838 29.762 -0.018 0.000 1.514 218 H HN 0.480 nan 8.280 nan 0.000 0.497 219 S N 4.993 120.467 115.700 -0.377 0.000 2.488 219 S HA 0.096 4.566 4.470 0.001 0.000 0.278 219 S C 1.114 175.582 174.600 -0.219 0.000 1.259 219 S CA -0.625 57.429 58.200 -0.243 0.000 1.061 219 S CB 0.037 63.106 63.200 -0.219 0.000 0.910 219 S HN 0.796 nan 8.310 nan 0.000 0.491 220 L N 3.963 125.137 121.223 -0.081 0.000 2.640 220 L HA 0.482 4.823 4.340 0.001 0.000 0.230 220 L C 0.623 177.521 176.870 0.046 0.000 1.123 220 L CA -0.029 54.777 54.840 -0.057 0.000 0.900 220 L CB -0.108 41.932 42.059 -0.031 0.000 1.146 220 L HN 0.755 nan 8.230 nan 0.000 0.484 221 A N -0.821 122.039 122.820 0.067 0.000 2.571 221 A HA 0.230 4.550 4.320 0.001 0.000 0.296 221 A C 0.008 177.611 177.584 0.032 0.000 1.005 221 A CA -0.631 51.486 52.037 0.134 0.000 0.682 221 A CB 0.415 19.545 19.000 0.216 0.000 1.292 221 A HN -0.059 nan 8.150 nan 0.000 0.420 222 L N 0.255 121.467 121.223 -0.018 0.000 2.083 222 L HA -0.225 4.116 4.340 0.001 0.000 0.209 222 L C 2.468 179.359 176.870 0.034 0.000 1.083 222 L CA 2.265 57.103 54.840 -0.003 0.000 0.752 222 L CB -0.190 41.846 42.059 -0.038 0.000 0.899 222 L HN 1.048 nan 8.230 nan 0.000 0.433 223 Q N -0.747 119.076 119.800 0.038 0.000 2.096 223 Q HA -0.276 4.064 4.340 0.001 0.000 0.204 223 Q C 2.170 178.224 176.000 0.089 0.000 0.982 223 Q CA 1.648 57.487 55.803 0.060 0.000 0.850 223 Q CB -0.242 28.529 28.738 0.055 0.000 0.901 223 Q HN 0.379 nan 8.270 nan 0.000 0.422 224 Q N -0.245 119.600 119.800 0.076 0.000 2.046 224 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 224 Q C 2.028 178.101 176.000 0.122 0.000 0.975 224 Q CA 1.805 57.664 55.803 0.093 0.000 0.836 224 Q CB -0.301 28.470 28.738 0.055 0.000 0.896 224 Q HN 0.412 nan 8.270 nan 0.000 0.428 225 T N 1.413 116.010 114.554 0.071 0.000 2.720 225 T HA -0.183 4.168 4.350 0.001 0.000 0.268 225 T C 1.793 176.553 174.700 0.100 0.000 1.037 225 T CA 1.697 63.834 62.100 0.061 0.000 1.144 225 T CB -0.235 68.653 68.868 0.033 0.000 0.864 225 T HN 0.346 nan 8.240 nan 0.000 0.444 226 M N -0.194 119.472 119.600 0.109 0.000 2.117 226 M HA -0.122 4.359 4.480 0.001 0.000 0.262 226 M C 2.154 178.513 176.300 0.098 0.000 1.065 226 M CA 1.617 56.975 55.300 0.096 0.000 1.114 226 M CB -0.265 32.384 32.600 0.082 0.000 1.361 226 M HN 0.323 nan 8.290 nan 0.000 0.408 227 Y N 1.430 121.741 120.300 0.018 0.000 2.128 227 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 227 Y C 2.140 178.047 175.900 0.012 0.000 1.154 227 Y CA 2.053 60.161 58.100 0.013 0.000 1.149 227 Y CB -0.237 38.231 38.460 0.014 0.000 0.976 227 Y HN 0.295 nan 8.280 nan 0.000 0.505 228 E N -0.004 120.223 120.200 0.045 0.000 2.153 228 E HA -0.211 4.140 4.350 0.001 0.000 0.194 228 E C 2.228 178.777 176.600 -0.086 0.000 0.988 228 E CA 1.575 57.950 56.400 -0.042 0.000 0.811 228 E CB -0.422 29.308 29.700 0.049 0.000 0.746 228 E HN 0.627 nan 8.360 nan 0.000 0.466 229 M N -0.145 119.432 119.600 -0.038 0.000 2.086 229 M HA -0.079 4.402 4.480 0.001 0.000 0.261 229 M C 2.379 178.625 176.300 -0.090 0.000 1.067 229 M CA 1.849 57.127 55.300 -0.036 0.000 1.116 229 M CB -0.535 32.075 32.600 0.016 0.000 1.348 229 M HN 0.136 nan 8.290 nan 0.000 0.407 230 G N -0.283 108.447 108.800 -0.116 0.000 2.402 230 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 230 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 230 G C 1.575 176.362 174.900 -0.188 0.000 1.162 230 G CA 0.706 45.725 45.100 -0.134 0.000 0.777 230 G HN 0.367 nan 8.290 nan 0.000 0.539 231 R N 0.545 120.856 120.500 -0.315 0.000 2.091 231 R HA -0.058 4.283 4.340 0.001 0.000 0.238 231 R C 2.846 179.048 176.300 -0.164 0.000 1.136 231 R CA 1.570 57.485 56.100 -0.308 0.000 0.959 231 R CB -0.406 29.623 30.300 -0.452 0.000 0.856 231 R HN 0.286 nan 8.270 nan 0.000 0.437 232 A N 0.106 122.844 122.820 -0.135 0.000 1.940 232 A HA -0.118 4.203 4.320 0.001 0.000 0.219 232 A C 2.243 179.782 177.584 -0.076 0.000 1.176 232 A CA 1.674 53.657 52.037 -0.090 0.000 0.631 232 A CB -0.447 18.508 19.000 -0.074 0.000 0.814 232 A HN 0.246 nan 8.150 nan 0.000 0.446 233 V N 0.487 120.348 119.914 -0.087 0.000 2.283 233 V HA -0.204 3.917 4.120 0.001 0.000 0.243 233 V C 2.428 178.517 176.094 -0.009 0.000 1.039 233 V CA 1.643 63.906 62.300 -0.063 0.000 1.016 233 V CB -0.612 31.108 31.823 -0.171 0.000 0.650 233 V HN 0.509 nan 8.190 nan 0.000 0.449 234 I N 0.269 120.816 120.570 -0.038 0.000 2.226 234 I HA -0.207 3.964 4.170 0.001 0.000 0.245 234 I C 2.474 178.584 176.117 -0.011 0.000 1.100 234 I CA 1.623 62.919 61.300 -0.007 0.000 1.374 234 I CB -1.292 36.695 38.000 -0.022 0.000 1.057 234 I HN 0.472 nan 8.210 nan 0.000 0.413 235 E N 0.114 120.289 120.200 -0.042 0.000 2.204 235 E HA -0.127 4.224 4.350 0.001 0.000 0.194 235 E C 1.895 178.451 176.600 -0.074 0.000 0.989 235 E CA 1.415 57.787 56.400 -0.048 0.000 0.824 235 E CB 0.024 29.692 29.700 -0.054 0.000 0.756 235 E HN 0.478 nan 8.360 nan 0.000 0.477 236 T N -0.854 113.636 114.554 -0.105 0.000 3.031 236 T HA 0.016 4.367 4.350 0.001 0.000 0.254 236 T C 0.030 174.479 174.700 -0.419 0.000 1.060 236 T CA 0.494 62.445 62.100 -0.249 0.000 1.135 236 T CB 0.063 68.752 68.868 -0.298 0.000 0.896 236 T HN 0.114 nan 8.240 nan 0.000 0.472 237 H N 0.826 119.873 119.070 -0.038 0.000 2.718 237 H HA 0.306 4.863 4.556 0.001 0.000 0.295 237 H C -2.038 173.306 175.328 0.026 0.000 1.051 237 H CA -1.985 54.059 56.048 -0.007 0.000 1.260 237 H CB 1.555 31.313 29.762 -0.006 0.000 1.403 237 H HN -0.023 nan 8.280 nan 0.000 0.488 238 P HA -0.190 nan 4.420 nan 0.000 0.219 238 P C 1.226 178.600 177.300 0.122 0.000 1.146 238 P CA 0.955 64.104 63.100 0.081 0.000 0.808 238 P CB 0.456 32.181 31.700 0.042 0.000 0.779 239 E N -0.404 119.896 120.200 0.167 0.000 2.482 239 E HA -0.030 4.320 4.350 0.001 0.000 0.196 239 E C 0.482 177.275 176.600 0.323 0.000 1.047 239 E CA 0.379 56.899 56.400 0.201 0.000 0.869 239 E CB -0.396 29.389 29.700 0.142 0.000 0.836 239 E HN 0.317 nan 8.360 nan 0.000 0.520 240 I N 2.137 122.877 120.570 0.283 0.000 2.321 240 I HA 0.104 4.275 4.170 0.001 0.000 0.291 240 I C 0.329 176.552 176.117 0.175 0.000 0.998 240 I CA -0.508 60.941 61.300 0.250 0.000 1.227 240 I CB 1.431 39.534 38.000 0.171 0.000 1.368 240 I HN -0.268 nan 8.210 nan 0.000 0.466 241 D N 4.355 124.861 120.400 0.176 0.000 2.271 241 D HA 0.006 4.647 4.640 0.001 0.000 0.206 241 D C 0.241 176.630 176.300 0.149 0.000 0.967 241 D CA 1.017 55.109 54.000 0.153 0.000 0.867 241 D CB 0.530 41.428 40.800 0.163 0.000 0.960 241 D HN 0.732 nan 8.370 nan 0.000 0.509 242 E N -0.853 119.455 120.200 0.179 0.000 2.401 242 E HA 0.418 4.768 4.350 0.001 0.000 0.280 242 E C -1.289 175.434 176.600 0.205 0.000 1.039 242 E CA -0.841 55.657 56.400 0.162 0.000 0.814 242 E CB 1.624 31.427 29.700 0.173 0.000 1.275 242 E HN -0.053 nan 8.360 nan 0.000 0.448 243 I N 0.691 121.337 120.570 0.127 0.000 2.534 243 I HA 0.436 4.606 4.170 0.001 0.000 0.288 243 I C -1.677 174.458 176.117 0.029 0.000 1.077 243 I CA -0.692 60.704 61.300 0.159 0.000 1.051 243 I CB 1.542 39.616 38.000 0.124 0.000 1.234 243 I HN 0.501 nan 8.210 nan 0.000 0.425 244 K N 8.109 128.502 120.400 -0.012 0.000 2.221 244 K HA 0.684 5.004 4.320 0.001 0.000 0.258 244 K C -1.213 175.372 176.600 -0.025 0.000 0.944 244 K CA -0.695 55.507 56.287 -0.141 0.000 0.823 244 K CB 2.317 34.557 32.500 -0.434 0.000 1.113 244 K HN 0.565 nan 8.250 nan 0.000 0.431 245 M N 0.855 120.438 119.600 -0.028 0.000 2.518 245 M HA 0.255 4.735 4.480 0.001 0.000 0.300 245 M C -0.740 175.555 176.300 -0.010 0.000 1.175 245 M CA -0.704 54.599 55.300 0.006 0.000 0.890 245 M CB 2.490 35.102 32.600 0.019 0.000 1.710 245 M HN 0.418 nan 8.290 nan 0.000 0.453 246 S N 3.477 119.177 115.700 -0.001 0.000 2.664 246 S HA 0.630 5.100 4.470 0.001 0.000 0.262 246 S C -1.415 173.182 174.600 -0.004 0.000 1.229 246 S CA -0.643 57.556 58.200 -0.001 0.000 1.151 246 S CB 0.274 63.476 63.200 0.003 0.000 1.054 246 S HN 0.641 nan 8.310 nan 0.000 0.483 247 L N 6.902 128.123 121.223 -0.004 0.000 2.298 247 L HA 0.559 4.900 4.340 0.001 0.000 0.284 247 L C -2.181 174.682 176.870 -0.013 0.000 1.013 247 L CA -2.099 52.730 54.840 -0.020 0.000 0.824 247 L CB 1.861 43.913 42.059 -0.012 0.000 1.221 247 L HN 0.423 nan 8.230 nan 0.000 0.418 248 P HA 0.085 nan 4.420 nan 0.000 0.277 248 P C -1.045 176.215 177.300 -0.066 0.000 1.240 248 P CA -0.542 62.556 63.100 -0.004 0.000 0.798 248 P CB 1.309 32.921 31.700 -0.147 0.000 0.979 249 N N 2.421 121.074 118.700 -0.078 0.000 2.678 249 N HA 0.101 4.842 4.740 0.001 0.000 0.231 249 N C -0.664 174.643 175.510 -0.338 0.000 1.038 249 N CA -0.278 52.672 53.050 -0.166 0.000 0.932 249 N CB -0.033 38.361 38.487 -0.155 0.000 1.176 249 N HN 0.179 nan 8.380 nan 0.000 0.511 250 K N 2.789 123.052 120.400 -0.229 0.000 2.278 250 K HA 0.104 4.425 4.320 0.001 0.000 0.289 250 K C -0.315 176.197 176.600 -0.147 0.000 1.080 250 K CA -0.240 55.912 56.287 -0.226 0.000 0.934 250 K CB 0.102 32.528 32.500 -0.123 0.000 1.093 250 K HN 0.503 nan 8.250 nan 0.000 0.459 251 H N 2.045 120.990 119.070 -0.208 0.000 2.929 251 H HA 0.000 4.557 4.556 0.001 0.000 0.317 251 H C -0.459 174.497 175.328 -0.620 0.000 1.031 251 H CA -0.100 55.645 56.048 -0.505 0.000 1.466 251 H CB 0.295 29.505 29.762 -0.921 0.000 1.482 251 H HN 0.445 nan 8.280 nan 0.000 0.561 252 H N 3.497 122.318 119.070 -0.415 0.000 2.725 252 H HA 0.159 4.715 4.556 0.001 0.000 0.283 252 H C -0.853 174.460 175.328 -0.025 0.000 1.110 252 H CA -0.638 55.281 56.048 -0.215 0.000 1.289 252 H CB -0.205 29.416 29.762 -0.235 0.000 1.400 252 H HN 0.455 nan 8.280 nan 0.000 0.493 253 F N 2.318 122.451 119.950 0.304 0.000 2.467 253 F HA 0.083 4.611 4.527 0.001 0.000 0.362 253 F C 0.537 176.540 175.800 0.337 0.000 1.090 253 F CA -0.844 57.343 58.000 0.312 0.000 1.202 253 F CB 0.432 39.596 39.000 0.274 0.000 1.113 253 F HN 0.351 nan 8.300 nan 0.000 0.541 254 L N 5.536 127.004 121.223 0.409 0.000 2.456 254 L HA 0.215 4.556 4.340 0.001 0.000 0.277 254 L C -0.307 176.593 176.870 0.050 0.000 1.124 254 L CA 0.100 54.938 54.840 -0.002 0.000 0.880 254 L CB -0.127 41.925 42.059 -0.012 0.000 1.192 254 L HN 0.349 nan 8.230 nan 0.000 0.463 255 V N 4.410 124.327 119.914 0.005 0.000 2.599 255 V HA -0.006 4.115 4.120 0.001 0.000 0.300 255 V C 0.338 176.434 176.094 0.004 0.000 1.034 255 V CA -0.295 62.037 62.300 0.053 0.000 1.115 255 V CB 0.786 32.656 31.823 0.078 0.000 0.934 255 V HN 0.770 nan 8.190 nan 0.000 0.485 256 D N 4.386 124.783 120.400 -0.005 0.000 2.352 256 D HA 0.221 4.862 4.640 0.001 0.000 0.245 256 D C 0.555 176.793 176.300 -0.103 0.000 1.224 256 D CA 0.040 54.005 54.000 -0.058 0.000 0.879 256 D CB 0.641 41.391 40.800 -0.084 0.000 1.057 256 D HN 0.468 nan 8.370 nan 0.000 0.491 257 L N 3.054 124.240 121.223 -0.062 0.000 2.640 257 L HA 0.114 4.455 4.340 0.001 0.000 0.230 257 L C 2.005 178.792 176.870 -0.138 0.000 1.123 257 L CA -0.108 54.721 54.840 -0.020 0.000 0.900 257 L CB -0.026 42.112 42.059 0.132 0.000 1.146 257 L HN 0.429 nan 8.230 nan 0.000 0.484 258 Q N 0.739 120.439 119.800 -0.167 0.000 2.135 258 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 258 Q C -0.549 175.321 176.000 -0.217 0.000 0.981 258 Q CA 1.405 57.124 55.803 -0.140 0.000 0.856 258 Q CB -0.861 27.814 28.738 -0.106 0.000 0.902 258 Q HN 0.438 nan 8.270 nan 0.000 0.425 259 P HA -0.121 nan 4.420 nan 0.000 0.230 259 P C 0.002 177.088 177.300 -0.356 0.000 1.158 259 P CA 1.098 63.925 63.100 -0.456 0.000 0.769 259 P CB -0.023 31.288 31.700 -0.649 0.000 0.807 260 F N -2.377 117.568 119.950 -0.009 0.000 2.653 260 F HA 0.392 4.920 4.527 0.001 0.000 0.304 260 F C 1.511 177.307 175.800 -0.005 0.000 1.092 260 F CA -0.196 57.799 58.000 -0.008 0.000 1.279 260 F CB -0.045 38.950 39.000 -0.008 0.000 1.044 260 F HN -0.100 nan 8.300 nan 0.000 0.564 261 G N 1.300 110.150 108.800 0.083 0.000 2.147 261 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 261 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 261 G C -0.269 174.663 174.900 0.055 0.000 1.005 261 G CA -0.206 44.927 45.100 0.055 0.000 0.713 261 G HN 0.443 nan 8.290 nan 0.000 0.515 262 Q N 0.035 119.870 119.800 0.059 0.000 2.433 262 Q HA 0.566 4.907 4.340 0.001 0.000 0.279 262 Q C -0.552 175.463 176.000 0.025 0.000 1.105 262 Q CA -0.849 54.986 55.803 0.052 0.000 0.815 262 Q CB 1.917 30.706 28.738 0.085 0.000 1.403 262 Q HN 0.385 nan 8.270 nan 0.000 0.435 263 D N 0.163 120.574 120.400 0.019 0.000 2.478 263 D HA 0.253 4.893 4.640 0.001 0.000 0.263 263 D C -0.510 175.792 176.300 0.004 0.000 1.153 263 D CA -0.591 53.412 54.000 0.006 0.000 1.038 263 D CB 0.670 41.474 40.800 0.008 0.000 1.120 263 D HN 0.409 nan 8.370 nan 0.000 0.564 264 N N -0.230 118.463 118.700 -0.011 0.000 2.732 264 N HA 0.198 4.938 4.740 0.001 0.000 0.247 264 N C -2.790 172.698 175.510 -0.037 0.000 1.305 264 N CA -1.346 51.682 53.050 -0.035 0.000 0.762 264 N CB 1.264 39.710 38.487 -0.068 0.000 1.361 264 N HN 0.143 nan 8.380 nan 0.000 0.545 265 P HA 0.206 nan 4.420 nan 0.000 0.231 265 P C -0.773 176.549 177.300 0.036 0.000 1.756 265 P CA 0.037 63.148 63.100 0.018 0.000 0.990 265 P CB -0.533 31.185 31.700 0.030 0.000 1.973 266 N N 0.968 119.672 118.700 0.006 0.000 2.735 266 N HA -0.160 4.581 4.740 0.001 0.000 0.248 266 N C 0.498 176.102 175.510 0.158 0.000 1.083 266 N CA 0.931 54.038 53.050 0.094 0.000 0.703 266 N CB -1.284 37.339 38.487 0.227 0.000 1.005 266 N HN 0.545 nan 8.380 nan 0.000 0.550 267 E N -0.731 119.431 120.200 -0.063 0.000 2.306 267 E HA 0.131 4.482 4.350 0.001 0.000 0.201 267 E C 0.074 176.687 176.600 0.021 0.000 0.874 267 E CA 0.323 56.773 56.400 0.084 0.000 0.972 267 E CB 0.738 30.473 29.700 0.058 0.000 0.957 267 E HN 0.064 nan 8.360 nan 0.000 0.492 268 V N 2.540 122.292 119.914 -0.271 0.000 2.347 268 V HA 0.321 4.442 4.120 0.001 0.000 0.280 268 V C -0.842 175.026 176.094 -0.377 0.000 1.021 268 V CA -0.312 61.899 62.300 -0.148 0.000 0.847 268 V CB 0.282 32.075 31.823 -0.049 0.000 0.990 268 V HN 0.039 nan 8.190 nan 0.000 0.444 269 F N 3.295 123.342 119.950 0.162 0.000 2.561 269 F HA 0.522 5.050 4.527 0.001 0.000 0.321 269 F C -0.401 175.539 175.800 0.233 0.000 1.065 269 F CA -1.113 57.008 58.000 0.202 0.000 0.934 269 F CB 1.744 40.866 39.000 0.203 0.000 1.215 269 F HN 0.502 nan 8.300 nan 0.000 0.471 270 Y N 1.598 122.087 120.300 0.316 0.000 2.342 270 Y HA 0.715 5.266 4.550 0.001 0.000 0.338 270 Y C -0.656 175.315 175.900 0.118 0.000 0.965 270 Y CA -1.117 57.109 58.100 0.210 0.000 1.159 270 Y CB 0.926 39.529 38.460 0.238 0.000 1.157 270 Y HN 0.723 nan 8.280 nan 0.000 0.486 271 A N 6.054 128.662 122.820 -0.353 0.000 2.527 271 A HA 0.659 4.980 4.320 0.001 0.000 0.313 271 A C 0.109 177.213 177.584 -0.798 0.000 1.410 271 A CA -0.104 51.496 52.037 -0.728 0.000 1.060 271 A CB -0.799 17.843 19.000 -0.597 0.000 1.137 271 A HN 0.977 nan 8.150 nan 0.000 0.542 272 A N 2.307 124.582 122.820 -0.909 0.000 2.386 272 A HA 0.454 4.775 4.320 0.001 0.000 0.248 272 A C 0.560 178.016 177.584 -0.213 0.000 1.082 272 A CA -0.262 51.436 52.037 -0.565 0.000 0.789 272 A CB 0.240 19.169 19.000 -0.119 0.000 1.025 272 A HN 0.744 nan 8.150 nan 0.000 0.490 273 D N 0.384 120.758 120.400 -0.043 0.000 2.232 273 D HA 0.100 4.741 4.640 0.001 0.000 0.220 273 D C 0.491 176.847 176.300 0.093 0.000 0.982 273 D CA 1.199 55.197 54.000 -0.003 0.000 0.892 273 D CB 0.105 40.927 40.800 0.036 0.000 1.040 273 D HN 0.595 nan 8.370 nan 0.000 0.463 274 R N 0.394 120.989 120.500 0.158 0.000 2.771 274 R HA 0.473 4.814 4.340 0.001 0.000 0.274 274 R C -2.191 174.222 176.300 0.189 0.000 0.987 274 R CA -1.285 54.947 56.100 0.219 0.000 0.908 274 R CB 2.141 32.551 30.300 0.184 0.000 1.213 274 R HN 0.072 nan 8.270 nan 0.000 0.468 275 P HA 0.263 nan 4.420 nan 0.000 0.282 275 P C -1.492 175.896 177.300 0.147 0.000 1.287 275 P CA -0.288 62.858 63.100 0.076 0.000 0.792 275 P CB 0.523 32.225 31.700 0.004 0.000 1.163 276 Y N -3.774 116.502 120.300 -0.040 0.000 2.562 276 Y HA 0.657 5.208 4.550 0.001 0.000 0.345 276 Y C 0.040 175.840 175.900 -0.166 0.000 1.045 276 Y CA -1.506 56.455 58.100 -0.232 0.000 1.028 276 Y CB 0.515 38.827 38.460 -0.247 0.000 1.297 276 Y HN 0.538 nan 8.280 nan 0.000 0.463 277 G N 1.497 110.218 108.800 -0.132 0.000 2.527 277 G HA2 0.436 4.397 3.960 0.001 0.000 0.248 277 G HA3 0.436 4.397 3.960 0.001 0.000 0.248 277 G C -1.712 173.194 174.900 0.010 0.000 1.231 277 G CA -0.489 44.573 45.100 -0.063 0.000 0.838 277 G HN 0.745 nan 8.290 nan 0.000 0.570 278 L N 2.183 123.396 121.223 -0.016 0.000 2.415 278 L HA 0.572 4.913 4.340 0.001 0.000 0.268 278 L C -1.198 175.673 176.870 0.001 0.000 0.984 278 L CA -0.758 54.102 54.840 0.034 0.000 0.853 278 L CB 1.480 43.556 42.059 0.030 0.000 1.215 278 L HN 0.306 nan 8.230 nan 0.000 0.419 279 I N 4.345 124.917 120.570 0.003 0.000 2.354 279 I HA 0.497 4.668 4.170 0.001 0.000 0.292 279 I C -0.235 175.884 176.117 0.003 0.000 0.989 279 I CA -0.084 61.214 61.300 -0.002 0.000 1.188 279 I CB 1.619 39.615 38.000 -0.007 0.000 1.342 279 I HN 0.574 nan 8.210 nan 0.000 0.457 280 E N 5.165 125.364 120.200 -0.000 0.000 2.340 280 E HA 0.917 5.268 4.350 0.001 0.000 0.273 280 E C -1.309 175.284 176.600 -0.012 0.000 0.891 280 E CA -1.250 55.144 56.400 -0.009 0.000 0.757 280 E CB 2.701 32.390 29.700 -0.019 0.000 1.231 280 E HN 0.594 nan 8.360 nan 0.000 0.439 281 A N 1.198 124.005 122.820 -0.022 0.000 2.597 281 A HA 0.613 4.933 4.320 0.001 0.000 0.292 281 A C -1.199 176.355 177.584 -0.051 0.000 1.057 281 A CA -0.773 51.252 52.037 -0.020 0.000 0.674 281 A CB 1.904 20.921 19.000 0.028 0.000 1.278 281 A HN 0.395 nan 8.150 nan 0.000 0.416 282 T N 2.359 116.877 114.554 -0.061 0.000 2.779 282 T HA 0.564 4.915 4.350 0.001 0.000 0.280 282 T C -0.409 174.279 174.700 -0.020 0.000 0.987 282 T CA -0.243 61.801 62.100 -0.093 0.000 0.966 282 T CB 0.570 69.346 68.868 -0.154 0.000 0.933 282 T HN 0.422 nan 8.240 nan 0.000 0.442 283 I N 4.182 124.744 120.570 -0.013 0.000 2.355 283 I HA 0.340 4.511 4.170 0.001 0.000 0.288 283 I C 0.287 176.411 176.117 0.012 0.000 0.999 283 I CA -0.602 60.700 61.300 0.005 0.000 1.163 283 I CB 1.214 39.181 38.000 -0.055 0.000 1.316 283 I HN 0.640 nan 8.210 nan 0.000 0.454 284 Q N 4.731 124.551 119.800 0.033 0.000 2.359 284 Q HA 0.563 4.904 4.340 0.001 0.000 0.275 284 Q C -0.268 175.763 176.000 0.051 0.000 1.082 284 Q CA -1.037 54.796 55.803 0.051 0.000 0.849 284 Q CB 2.522 31.296 28.738 0.060 0.000 1.377 284 Q HN 0.423 nan 8.270 nan 0.000 0.452 285 R N 1.487 122.025 120.500 0.063 0.000 2.340 285 R HA 0.043 4.384 4.340 0.001 0.000 0.300 285 R C -0.307 176.028 176.300 0.060 0.000 1.069 285 R CA -0.108 56.026 56.100 0.058 0.000 0.984 285 R CB 0.673 31.014 30.300 0.068 0.000 1.003 285 R HN 0.668 nan 8.270 nan 0.000 0.459 286 E N 2.889 123.120 120.200 0.052 0.000 2.529 286 E HA -0.053 4.298 4.350 0.001 0.000 0.259 286 E C 0.499 177.130 176.600 0.052 0.000 0.966 286 E CA 1.283 57.713 56.400 0.051 0.000 0.937 286 E CB 0.223 29.951 29.700 0.045 0.000 0.923 286 E HN 0.885 nan 8.360 nan 0.000 0.468 287 G N 3.175 112.006 108.800 0.052 0.000 2.199 287 G HA2 -0.333 3.628 3.960 0.001 0.000 0.254 287 G HA3 -0.333 3.628 3.960 0.001 0.000 0.254 287 G C 0.243 175.181 174.900 0.063 0.000 0.982 287 G CA 0.398 45.529 45.100 0.052 0.000 0.632 287 G HN 0.894 nan 8.290 nan 0.000 0.529 288 S N -0.376 115.369 115.700 0.074 0.000 2.624 288 S HA 0.601 5.071 4.470 0.001 0.000 0.263 288 S C 0.513 175.175 174.600 0.103 0.000 1.287 288 S CA -0.022 58.235 58.200 0.094 0.000 0.990 288 S CB 1.444 64.709 63.200 0.109 0.000 0.950 288 S HN 0.696 nan 8.310 nan 0.000 0.561 289 R N 0.022 120.599 120.500 0.128 0.000 2.538 289 R HA 0.276 4.617 4.340 0.001 0.000 0.282 289 R C 0.678 177.072 176.300 0.157 0.000 1.009 289 R CA 0.530 56.713 56.100 0.138 0.000 1.063 289 R CB 0.049 30.454 30.300 0.175 0.000 0.945 289 R HN 0.856 nan 8.270 nan 0.000 0.414 290 A N 3.505 126.400 122.820 0.125 0.000 2.390 290 A HA 0.070 4.391 4.320 0.001 0.000 0.232 290 A C -0.259 177.403 177.584 0.130 0.000 1.233 290 A CA 0.075 52.181 52.037 0.113 0.000 0.907 290 A CB 0.299 19.340 19.000 0.069 0.000 0.967 290 A HN 0.827 nan 8.150 nan 0.000 0.512 291 D N -1.599 118.900 120.400 0.165 0.000 2.837 291 D HA 0.099 4.740 4.640 0.001 0.000 0.340 291 D C -0.202 176.234 176.300 0.227 0.000 1.451 291 D CA -0.438 53.666 54.000 0.174 0.000 0.798 291 D CB -1.670 39.187 40.800 0.095 0.000 1.169 291 D HN 0.386 nan 8.370 nan 0.000 0.449 292 H N 1.371 120.598 119.070 0.261 0.000 3.034 292 H HA 0.077 4.633 4.556 0.001 0.000 0.324 292 H C -1.355 174.052 175.328 0.132 0.000 1.015 292 H CA -0.478 55.671 56.048 0.170 0.000 1.429 292 H CB 1.222 31.051 29.762 0.113 0.000 1.429 292 H HN -0.128 nan 8.280 nan 0.000 0.585 293 P HA -0.194 nan 4.420 nan 0.000 0.217 293 P C 1.582 178.963 177.300 0.136 0.000 1.148 293 P CA 1.109 64.256 63.100 0.078 0.000 0.828 293 P CB 0.085 31.763 31.700 -0.038 0.000 0.783 294 I N -2.114 118.591 120.570 0.225 0.000 2.530 294 I HA -0.204 3.967 4.170 0.001 0.000 0.257 294 I C 1.387 177.385 176.117 -0.199 0.000 1.179 294 I CA 1.321 62.553 61.300 -0.113 0.000 1.440 294 I CB -0.176 37.573 38.000 -0.418 0.000 1.087 294 I HN 0.007 nan 8.210 nan 0.000 0.440 295 W N -0.093 121.252 121.300 0.075 0.000 2.519 295 W HA -0.077 4.584 4.660 0.001 0.000 0.266 295 W C 2.655 179.185 176.519 0.017 0.000 1.253 295 W CA 0.418 57.781 57.345 0.030 0.000 1.274 295 W CB -0.211 29.273 29.460 0.041 0.000 1.114 295 W HN 0.004 nan 8.180 nan 0.000 0.596 296 S N -0.110 115.718 115.700 0.213 0.000 2.387 296 S HA -0.025 4.446 4.470 0.001 0.000 0.226 296 S C 1.035 175.678 174.600 0.070 0.000 1.026 296 S CA 1.163 59.438 58.200 0.125 0.000 0.972 296 S CB -1.168 62.084 63.200 0.087 0.000 0.814 296 S HN 0.537 nan 8.310 nan 0.000 0.477 297 N N 0.000 118.721 118.700 0.036 0.000 1.763 297 N HA 0.000 4.741 4.740 0.001 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 297 N CB 0.000 38.489 38.487 0.003 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667