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 1hbm_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFNL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.299 177.584 -0.475 0.000 1.274 2 A CA 0.000 51.791 52.037 -0.409 0.000 0.836 2 A CB 0.000 18.583 19.000 -0.695 0.000 0.831 3 Q N -0.271 119.281 119.800 -0.413 0.000 2.317 3 Q HA 0.327 4.659 4.340 -0.014 0.000 0.220 3 Q C 0.550 176.529 176.000 -0.034 0.000 0.873 3 Q CA 0.890 56.596 55.803 -0.163 0.000 0.936 3 Q CB 0.023 28.721 28.738 -0.066 0.000 1.105 3 Q HN 1.083 nan 8.270 nan 0.000 0.520 4 Y N -1.315 119.030 120.300 0.075 0.000 2.769 4 Y HA -0.408 4.134 4.550 -0.014 0.000 0.487 4 Y C 0.025 176.049 175.900 0.207 0.000 1.131 4 Y CA 1.914 60.085 58.100 0.119 0.000 2.888 4 Y CB -1.214 37.310 38.460 0.106 0.000 0.920 4 Y HN 0.435 nan 8.280 nan 0.000 0.553 5 Y N 1.300 121.698 120.300 0.164 0.000 2.521 5 Y HA 0.514 5.056 4.550 -0.013 0.000 0.328 5 Y C -2.796 173.164 175.900 0.100 0.000 1.151 5 Y CA -2.395 55.779 58.100 0.124 0.000 1.054 5 Y CB 1.715 40.253 38.460 0.130 0.000 1.338 5 Y HN -0.205 nan 8.280 nan 0.000 0.453 6 P HA 0.717 nan 4.420 nan 0.000 0.278 6 P C -0.541 176.744 177.300 -0.027 0.000 1.258 6 P CA 0.043 63.042 63.100 -0.169 0.000 0.811 6 P CB 1.933 33.495 31.700 -0.231 0.000 1.063 7 G N -0.313 108.521 108.800 0.057 0.000 2.335 7 G HA2 0.183 4.134 3.960 -0.014 0.000 0.592 7 G HA3 0.183 4.134 3.960 -0.014 0.000 0.592 7 G C -0.100 174.877 174.900 0.128 0.000 1.442 7 G CA -0.027 45.153 45.100 0.133 0.000 0.976 7 G HN 0.682 nan 8.290 nan 0.000 0.652 8 T N -2.465 112.161 114.554 0.121 0.000 3.132 8 T HA 0.510 4.852 4.350 -0.014 0.000 0.274 8 T C 1.081 175.839 174.700 0.098 0.000 1.011 8 T CA 1.084 63.237 62.100 0.088 0.000 0.899 8 T CB 0.002 68.905 68.868 0.057 0.000 1.089 8 T HN 1.499 nan 8.240 nan 0.000 0.543 9 T N -0.420 114.221 114.554 0.144 0.000 2.862 9 T HA 0.451 4.793 4.350 -0.014 0.000 0.276 9 T C 1.122 175.864 174.700 0.070 0.000 0.974 9 T CA -0.950 61.227 62.100 0.128 0.000 0.966 9 T CB 1.624 70.625 68.868 0.223 0.000 1.072 9 T HN -0.013 nan 8.240 nan 0.000 0.538 10 K N -0.110 120.312 120.400 0.035 0.000 2.097 10 K HA -0.042 4.270 4.320 -0.014 0.000 0.205 10 K C 2.257 178.829 176.600 -0.048 0.000 1.050 10 K CA 0.805 57.088 56.287 -0.007 0.000 0.938 10 K CB -0.638 31.854 32.500 -0.013 0.000 0.718 10 K HN 0.339 nan 8.250 nan 0.000 0.442 11 V N 1.813 121.674 119.914 -0.089 0.000 2.252 11 V HA -0.317 3.794 4.120 -0.014 0.000 0.249 11 V C 2.466 178.458 176.094 -0.170 0.000 1.056 11 V CA 2.254 64.412 62.300 -0.237 0.000 1.022 11 V CB -0.756 30.682 31.823 -0.643 0.000 0.641 11 V HN 0.386 nan 8.190 nan 0.000 0.445 12 A N -0.870 121.936 122.820 -0.024 0.000 1.933 12 A HA -0.285 4.027 4.320 -0.014 0.000 0.218 12 A C 2.154 179.786 177.584 0.080 0.000 1.175 12 A CA 2.096 54.219 52.037 0.143 0.000 0.628 12 A CB -0.554 18.641 19.000 0.325 0.000 0.814 12 A HN 0.553 nan 8.150 nan 0.000 0.444 13 Q N 0.675 120.490 119.800 0.026 0.000 2.084 13 Q HA -0.167 4.165 4.340 -0.014 0.000 0.202 13 Q C 1.725 177.648 176.000 -0.129 0.000 0.978 13 Q CA 2.180 57.964 55.803 -0.031 0.000 0.844 13 Q CB -0.382 28.333 28.738 -0.037 0.000 0.898 13 Q HN 0.674 nan 8.270 nan 0.000 0.426 14 N N 0.000 118.613 118.700 -0.145 0.000 2.166 14 N HA -0.129 4.603 4.740 -0.014 0.000 0.186 14 N C 1.635 177.064 175.510 -0.135 0.000 1.019 14 N CA 1.261 54.184 53.050 -0.212 0.000 0.856 14 N CB -0.251 38.162 38.487 -0.124 0.000 0.993 14 N HN 0.301 nan 8.380 nan 0.000 0.426 15 R N 0.852 121.295 120.500 -0.094 0.000 2.081 15 R HA 0.030 4.361 4.340 -0.014 0.000 0.235 15 R C 2.289 178.534 176.300 -0.092 0.000 1.131 15 R CA 1.021 57.057 56.100 -0.107 0.000 0.960 15 R CB -0.134 29.973 30.300 -0.322 0.000 0.856 15 R HN 0.282 nan 8.270 nan 0.000 0.436 16 R N 0.374 120.837 120.500 -0.061 0.000 2.073 16 R HA -0.079 4.253 4.340 -0.014 0.000 0.234 16 R C 1.997 178.133 176.300 -0.273 0.000 1.134 16 R CA 1.416 57.484 56.100 -0.054 0.000 0.952 16 R CB -0.380 29.961 30.300 0.068 0.000 0.850 16 R HN 0.250 nan 8.270 nan 0.000 0.433 17 N N 0.629 119.080 118.700 -0.415 0.000 2.069 17 N HA -0.157 4.575 4.740 -0.014 0.000 0.191 17 N C 1.682 176.812 175.510 -0.634 0.000 1.031 17 N CA 1.398 53.959 53.050 -0.815 0.000 0.852 17 N CB -0.517 37.076 38.487 -1.489 0.000 1.018 17 N HN 0.151 nan 8.380 nan 0.000 0.423 18 F N 0.682 120.359 119.950 -0.456 0.000 2.161 18 F HA -0.213 4.306 4.527 -0.015 0.000 0.300 18 F C 2.459 178.119 175.800 -0.234 0.000 1.089 18 F CA 0.639 58.438 58.000 -0.335 0.000 1.282 18 F CB -0.177 38.620 39.000 -0.338 0.000 1.010 18 F HN 0.091 nan 8.300 nan 0.000 0.485 19 C N -0.826 118.377 119.300 -0.162 0.000 2.464 19 C HA -0.026 4.426 4.460 -0.014 0.000 0.278 19 C C 1.178 175.841 174.990 -0.546 0.000 1.375 19 C CA -0.092 58.735 59.018 -0.319 0.000 1.761 19 C CB -1.248 26.216 27.740 -0.459 0.000 1.944 19 C HN 0.241 nan 8.230 nan 0.000 0.509 20 N N 1.393 119.722 118.700 -0.618 0.000 2.405 20 N HA 0.114 4.845 4.740 -0.014 0.000 0.260 20 N C -1.746 173.714 175.510 -0.082 0.000 1.152 20 N CA -1.723 51.063 53.050 -0.439 0.000 0.948 20 N CB 1.089 39.429 38.487 -0.245 0.000 1.111 20 N HN 0.159 nan 8.380 nan 0.000 0.485 21 P HA -0.043 nan 4.420 nan 0.000 0.226 21 P C 0.221 177.548 177.300 0.045 0.000 1.153 21 P CA 1.090 64.202 63.100 0.020 0.000 0.777 21 P CB 0.332 32.047 31.700 0.025 0.000 0.794 22 E N -2.038 118.204 120.200 0.070 0.000 2.435 22 E HA -0.085 4.257 4.350 -0.014 0.000 0.195 22 E C 0.170 176.807 176.600 0.062 0.000 1.029 22 E CA -0.115 56.322 56.400 0.062 0.000 0.865 22 E CB -0.264 29.483 29.700 0.078 0.000 0.833 22 E HN 0.316 nan 8.360 nan 0.000 0.510 23 Y N 2.297 122.568 120.300 -0.049 0.000 2.393 23 Y HA 0.058 4.601 4.550 -0.013 0.000 0.338 23 Y C 0.047 175.902 175.900 -0.076 0.000 1.029 23 Y CA -0.603 57.450 58.100 -0.077 0.000 1.239 23 Y CB 0.551 38.933 38.460 -0.130 0.000 1.170 23 Y HN -0.192 nan 8.280 nan 0.000 0.515 24 E N 7.341 127.138 120.200 -0.671 0.000 2.104 24 E HA 0.168 4.510 4.350 -0.014 0.000 0.278 24 E C -0.805 175.353 176.600 -0.736 0.000 1.127 24 E CA -0.391 55.697 56.400 -0.519 0.000 0.897 24 E CB 0.244 29.732 29.700 -0.353 0.000 1.043 24 E HN 0.773 nan 8.360 nan 0.000 0.410 25 L N 4.215 125.241 121.223 -0.328 0.000 2.540 25 L HA -0.029 4.303 4.340 -0.014 0.000 0.276 25 L C 0.903 177.690 176.870 -0.138 0.000 1.212 25 L CA 0.557 55.308 54.840 -0.149 0.000 0.893 25 L CB 0.174 42.266 42.059 0.055 0.000 1.138 25 L HN 0.612 nan 8.230 nan 0.000 0.491 26 E N 4.347 124.484 120.200 -0.105 0.000 2.351 26 E HA -0.009 4.333 4.350 -0.014 0.000 0.266 26 E C -0.240 176.364 176.600 0.007 0.000 1.031 26 E CA -0.325 56.040 56.400 -0.059 0.000 0.911 26 E CB 0.592 30.271 29.700 -0.035 0.000 0.986 26 E HN 0.328 nan 8.360 nan 0.000 0.446 27 K N 4.933 125.338 120.400 0.008 0.000 2.297 27 K HA 0.127 4.439 4.320 -0.014 0.000 0.286 27 K C 0.274 176.901 176.600 0.044 0.000 1.053 27 K CA -0.176 56.136 56.287 0.042 0.000 0.940 27 K CB 0.532 33.051 32.500 0.032 0.000 1.019 27 K HN 0.632 nan 8.250 nan 0.000 0.475 28 L N 4.444 125.710 121.223 0.072 0.000 2.672 28 L HA 0.230 4.562 4.340 -0.014 0.000 0.236 28 L C 0.453 177.368 176.870 0.075 0.000 1.092 28 L CA -0.299 54.583 54.840 0.071 0.000 0.887 28 L CB 0.154 42.266 42.059 0.089 0.000 1.168 28 L HN 0.656 nan 8.230 nan 0.000 0.502 29 R N -0.167 120.383 120.500 0.083 0.000 2.663 29 R HA 0.531 4.863 4.340 -0.014 0.000 0.267 29 R C -1.383 174.955 176.300 0.063 0.000 1.038 29 R CA -0.775 55.372 56.100 0.078 0.000 0.886 29 R CB 1.821 32.186 30.300 0.109 0.000 1.249 29 R HN -0.233 nan 8.270 nan 0.000 0.463 30 E N 2.313 122.542 120.200 0.048 0.000 2.156 30 E HA 0.491 4.833 4.350 -0.014 0.000 0.279 30 E C -1.212 175.406 176.600 0.030 0.000 0.965 30 E CA -0.594 55.827 56.400 0.034 0.000 0.789 30 E CB 1.217 30.932 29.700 0.024 0.000 1.098 30 E HN 0.548 nan 8.360 nan 0.000 0.397 31 I N 3.296 123.879 120.570 0.021 0.000 2.545 31 I HA 0.296 4.458 4.170 -0.014 0.000 0.292 31 I C -0.101 176.015 176.117 -0.001 0.000 1.040 31 I CA -1.015 60.291 61.300 0.009 0.000 1.068 31 I CB 2.107 40.109 38.000 0.003 0.000 1.251 31 I HN 0.605 nan 8.210 nan 0.000 0.424 32 S N 2.487 118.183 115.700 -0.007 0.000 2.593 32 S HA 0.145 4.607 4.470 -0.014 0.000 0.269 32 S C 0.557 175.146 174.600 -0.019 0.000 1.334 32 S CA -0.561 57.632 58.200 -0.011 0.000 1.015 32 S CB 1.158 64.350 63.200 -0.013 0.000 0.912 32 S HN 0.583 nan 8.310 nan 0.000 0.541 33 D N 1.140 121.529 120.400 -0.017 0.000 2.116 33 D HA -0.183 4.449 4.640 -0.014 0.000 0.193 33 D C 1.709 177.990 176.300 -0.032 0.000 0.998 33 D CA 1.972 55.959 54.000 -0.021 0.000 0.836 33 D CB -0.437 40.355 40.800 -0.013 0.000 0.951 33 D HN 0.906 nan 8.370 nan 0.000 0.449 34 E N 0.323 120.503 120.200 -0.033 0.000 2.085 34 E HA -0.199 4.143 4.350 -0.014 0.000 0.194 34 E C 1.287 177.857 176.600 -0.050 0.000 0.994 34 E CA 1.299 57.673 56.400 -0.043 0.000 0.801 34 E CB 0.140 29.817 29.700 -0.038 0.000 0.743 34 E HN 0.100 nan 8.360 nan 0.000 0.453 35 D N -0.145 120.229 120.400 -0.043 0.000 2.144 35 D HA -0.120 4.512 4.640 -0.014 0.000 0.200 35 D C 2.027 178.288 176.300 -0.066 0.000 0.978 35 D CA 0.751 54.722 54.000 -0.048 0.000 0.833 35 D CB -0.097 40.683 40.800 -0.034 0.000 0.961 35 D HN 0.101 nan 8.370 nan 0.000 0.470 36 V N 0.594 120.469 119.914 -0.064 0.000 2.261 36 V HA -0.227 3.885 4.120 -0.014 0.000 0.246 36 V C 2.670 178.702 176.094 -0.103 0.000 1.047 36 V CA 1.103 63.354 62.300 -0.083 0.000 1.015 36 V CB -0.543 31.240 31.823 -0.066 0.000 0.642 36 V HN 0.064 nan 8.190 nan 0.000 0.446 37 V N -0.235 119.628 119.914 -0.085 0.000 2.324 37 V HA -0.350 3.762 4.120 -0.014 0.000 0.250 37 V C 2.438 178.454 176.094 -0.131 0.000 1.060 37 V CA 2.345 64.586 62.300 -0.098 0.000 1.042 37 V CB -0.770 31.006 31.823 -0.078 0.000 0.650 37 V HN 0.550 nan 8.190 nan 0.000 0.450 38 K N -0.382 119.952 120.400 -0.111 0.000 2.057 38 K HA -0.099 4.213 4.320 -0.014 0.000 0.207 38 K C 2.032 178.546 176.600 -0.143 0.000 1.049 38 K CA 1.587 57.806 56.287 -0.113 0.000 0.931 38 K CB -0.305 32.146 32.500 -0.081 0.000 0.714 38 K HN 0.387 nan 8.250 nan 0.000 0.440 39 I N 1.036 121.518 120.570 -0.148 0.000 2.226 39 I HA -0.304 3.858 4.170 -0.014 0.000 0.245 39 I C 2.149 178.108 176.117 -0.264 0.000 1.100 39 I CA 1.208 62.403 61.300 -0.175 0.000 1.374 39 I CB -0.209 37.692 38.000 -0.165 0.000 1.057 39 I HN 0.134 nan 8.210 nan 0.000 0.413 40 L N 0.274 121.302 121.223 -0.324 0.000 2.017 40 L HA -0.127 4.204 4.340 -0.014 0.000 0.208 40 L C 1.804 178.217 176.870 -0.761 0.000 1.073 40 L CA 1.442 55.944 54.840 -0.562 0.000 0.745 40 L CB -0.891 40.866 42.059 -0.503 0.000 0.894 40 L HN 0.540 nan 8.230 nan 0.000 0.432 41 G N -1.614 106.887 108.800 -0.498 0.000 2.136 41 G HA2 -0.255 3.697 3.960 -0.014 0.000 0.242 41 G HA3 -0.255 3.697 3.960 -0.014 0.000 0.242 41 G C 0.550 175.278 174.900 -0.287 0.000 0.989 41 G CA 0.398 45.297 45.100 -0.336 0.000 0.682 41 G HN 0.437 nan 8.290 nan 0.000 0.522 42 H N -0.010 119.005 119.070 -0.091 0.000 2.497 42 H HA 0.154 4.702 4.556 -0.014 0.000 0.282 42 H C 1.697 176.999 175.328 -0.044 0.000 1.003 42 H CA 1.510 57.522 56.048 -0.060 0.000 1.307 42 H CB 0.429 30.153 29.762 -0.064 0.000 1.437 42 H HN 0.877 nan 8.280 nan 0.000 0.544 43 R N -0.500 120.013 120.500 0.022 0.000 2.734 43 R HA 0.698 5.030 4.340 -0.014 0.000 0.271 43 R C -1.267 174.996 176.300 -0.062 0.000 1.021 43 R CA -0.876 55.212 56.100 -0.020 0.000 0.893 43 R CB 1.442 31.717 30.300 -0.041 0.000 1.244 43 R HN -0.028 nan 8.270 nan 0.000 0.464 44 A N 1.887 124.667 122.820 -0.067 0.000 2.327 44 A HA 0.532 4.844 4.320 -0.014 0.000 0.283 44 A C -2.211 175.318 177.584 -0.091 0.000 1.127 44 A CA -1.819 50.175 52.037 -0.072 0.000 0.810 44 A CB -0.054 18.911 19.000 -0.058 0.000 1.066 44 A HN 0.547 nan 8.150 nan 0.000 0.492 45 P HA 0.156 nan 4.420 nan 0.000 0.261 45 P C 1.069 178.316 177.300 -0.088 0.000 1.173 45 P CA 2.061 65.109 63.100 -0.087 0.000 0.760 45 P CB 0.389 32.049 31.700 -0.067 0.000 0.783 46 G N 1.590 110.327 108.800 -0.106 0.000 2.225 46 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.254 46 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.254 46 G C 0.171 175.004 174.900 -0.111 0.000 0.988 46 G CA 0.090 45.132 45.100 -0.096 0.000 0.625 46 G HN 0.663 nan 8.290 nan 0.000 0.527 47 E N 1.209 121.329 120.200 -0.133 0.000 2.283 47 E HA 0.439 4.781 4.350 -0.014 0.000 0.278 47 E C 0.295 176.775 176.600 -0.200 0.000 1.027 47 E CA -0.517 55.805 56.400 -0.130 0.000 0.843 47 E CB 0.413 30.051 29.700 -0.104 0.000 1.062 47 E HN 0.485 nan 8.360 nan 0.000 0.401 48 E N 2.495 122.607 120.200 -0.146 0.000 2.437 48 E HA -0.059 4.283 4.350 -0.014 0.000 0.263 48 E C -0.856 175.655 176.600 -0.149 0.000 1.030 48 E CA 0.345 56.656 56.400 -0.148 0.000 0.934 48 E CB 0.361 30.033 29.700 -0.047 0.000 0.943 48 E HN 0.414 nan 8.360 nan 0.000 0.444 49 Y N 2.703 122.989 120.300 -0.024 0.000 2.677 49 Y HA 0.039 4.581 4.550 -0.014 0.000 0.335 49 Y C -1.643 174.235 175.900 -0.035 0.000 1.162 49 Y CA -1.673 56.409 58.100 -0.030 0.000 1.483 49 Y CB -0.283 38.155 38.460 -0.038 0.000 1.209 49 Y HN 0.387 nan 8.280 nan 0.000 0.528 50 P HA 0.094 nan 4.420 nan 0.000 0.271 50 P C -0.776 176.538 177.300 0.024 0.000 1.233 50 P CA -0.181 62.947 63.100 0.047 0.000 0.789 50 P CB 0.760 32.477 31.700 0.028 0.000 0.951 51 S N -0.422 115.270 115.700 -0.013 0.000 2.532 51 S HA 0.339 4.801 4.470 -0.014 0.000 0.301 51 S C 0.961 175.518 174.600 -0.072 0.000 1.083 51 S CA -0.641 57.519 58.200 -0.066 0.000 1.025 51 S CB 1.527 64.694 63.200 -0.055 0.000 1.056 51 S HN 0.373 nan 8.310 nan 0.000 0.494 52 V N -0.391 119.441 119.914 -0.137 0.000 3.523 52 V HA 0.372 4.484 4.120 -0.014 0.000 0.255 52 V C 0.091 176.186 176.094 0.002 0.000 1.226 52 V CA 0.554 62.814 62.300 -0.066 0.000 1.092 52 V CB -1.120 30.679 31.823 -0.039 0.000 0.817 52 V HN 0.979 nan 8.190 nan 0.000 0.458 53 H N -2.446 116.623 119.070 -0.002 0.000 2.990 53 H HA 0.845 5.393 4.556 -0.014 0.000 0.336 53 H C -3.434 171.893 175.328 -0.001 0.000 1.306 53 H CA -2.441 53.606 56.048 -0.002 0.000 1.118 53 H CB 0.167 29.927 29.762 -0.004 0.000 1.856 53 H HN -0.105 nan 8.280 nan 0.000 0.538 54 P HA 0.182 nan 4.420 nan 0.000 0.270 54 P C -2.557 174.862 177.300 0.198 0.000 1.223 54 P CA -1.113 62.069 63.100 0.138 0.000 0.785 54 P CB -0.265 31.491 31.700 0.093 0.000 0.923 55 P HA -0.014 nan 4.420 nan 0.000 0.264 55 P C 1.003 178.361 177.300 0.097 0.000 1.179 55 P CA 0.381 63.530 63.100 0.081 0.000 0.763 55 P CB 0.215 31.938 31.700 0.039 0.000 0.806 56 L N 1.846 123.125 121.223 0.094 0.000 2.043 56 L HA -0.228 4.104 4.340 -0.014 0.000 0.212 56 L C 2.141 179.028 176.870 0.028 0.000 1.075 56 L CA 1.668 56.539 54.840 0.053 0.000 0.752 56 L CB -0.842 41.243 42.059 0.042 0.000 0.891 56 L HN 0.473 nan 8.230 nan 0.000 0.432 57 E N 0.419 120.634 120.200 0.026 0.000 2.209 57 E HA -0.230 4.112 4.350 -0.014 0.000 0.196 57 E C 1.616 178.225 176.600 0.016 0.000 0.993 57 E CA 1.206 57.616 56.400 0.017 0.000 0.819 57 E CB -0.141 29.568 29.700 0.015 0.000 0.745 57 E HN 0.653 nan 8.360 nan 0.000 0.477 58 E N -0.320 119.894 120.200 0.022 0.000 2.479 58 E HA 0.126 4.468 4.350 -0.014 0.000 0.193 58 E C 0.558 177.167 176.600 0.015 0.000 1.049 58 E CA -0.097 56.314 56.400 0.019 0.000 0.870 58 E CB 0.336 30.051 29.700 0.025 0.000 0.944 58 E HN 0.167 nan 8.360 nan 0.000 0.492 59 M N 0.597 120.204 119.600 0.011 0.000 2.598 59 M HA 0.183 4.655 4.480 -0.014 0.000 0.317 59 M C -0.194 176.102 176.300 -0.006 0.000 1.201 59 M CA -0.615 54.684 55.300 -0.002 0.000 0.971 59 M CB 1.432 34.022 32.600 -0.017 0.000 1.657 59 M HN -0.220 nan 8.290 nan 0.000 0.470 60 D N 2.401 122.795 120.400 -0.010 0.000 2.479 60 D HA 0.142 4.774 4.640 -0.014 0.000 0.218 60 D C -0.668 175.622 176.300 -0.016 0.000 1.131 60 D CA 0.059 54.053 54.000 -0.010 0.000 0.916 60 D CB 0.490 41.286 40.800 -0.007 0.000 1.022 60 D HN 0.524 nan 8.370 nan 0.000 0.515 61 E N 2.707 122.897 120.200 -0.017 0.000 2.404 61 E HA 0.151 4.493 4.350 -0.014 0.000 0.261 61 E C -1.819 174.771 176.600 -0.016 0.000 1.074 61 E CA -1.334 55.052 56.400 -0.023 0.000 0.917 61 E CB 0.619 30.305 29.700 -0.022 0.000 0.965 61 E HN 0.387 nan 8.360 nan 0.000 0.433 62 P HA -0.020 nan 4.420 nan 0.000 0.269 62 P C -0.737 176.557 177.300 -0.009 0.000 1.215 62 P CA 0.201 63.294 63.100 -0.012 0.000 0.780 62 P CB 0.475 32.167 31.700 -0.013 0.000 0.898 63 E N 1.255 121.451 120.200 -0.006 0.000 2.328 63 E HA 0.087 4.429 4.350 -0.014 0.000 0.265 63 E C -0.516 176.082 176.600 -0.004 0.000 1.057 63 E CA 0.474 56.872 56.400 -0.004 0.000 0.916 63 E CB 0.058 29.756 29.700 -0.003 0.000 0.993 63 E HN 0.300 nan 8.360 nan 0.000 0.446 64 D N 2.811 123.209 120.400 -0.003 0.000 2.548 64 D HA 0.157 4.788 4.640 -0.014 0.000 0.214 64 D C 0.115 176.415 176.300 -0.000 0.000 1.345 64 D CA -0.318 53.681 54.000 -0.002 0.000 0.945 64 D CB 1.094 41.892 40.800 -0.004 0.000 1.499 64 D HN 0.341 nan 8.370 nan 0.000 0.579 65 A N 4.336 127.157 122.820 0.001 0.000 1.978 65 A HA -0.134 4.178 4.320 -0.014 0.000 0.220 65 A C 2.011 179.598 177.584 0.004 0.000 1.170 65 A CA 0.969 53.008 52.037 0.003 0.000 0.636 65 A CB -0.348 18.654 19.000 0.003 0.000 0.810 65 A HN 0.666 nan 8.150 nan 0.000 0.448 66 I N -0.434 120.138 120.570 0.004 0.000 2.252 66 I HA -0.190 3.972 4.170 -0.014 0.000 0.245 66 I C 2.507 178.627 176.117 0.005 0.000 1.102 66 I CA 1.394 62.697 61.300 0.006 0.000 1.385 66 I CB -1.368 36.635 38.000 0.006 0.000 1.064 66 I HN 0.360 nan 8.210 nan 0.000 0.414 67 R N 0.741 121.242 120.500 0.003 0.000 2.096 67 R HA -0.176 4.156 4.340 -0.014 0.000 0.235 67 R C 2.162 178.465 176.300 0.004 0.000 1.127 67 R CA 1.337 57.438 56.100 0.002 0.000 0.968 67 R CB -0.166 30.133 30.300 -0.003 0.000 0.861 67 R HN 0.497 nan 8.270 nan 0.000 0.440 68 E N 0.006 120.208 120.200 0.004 0.000 2.106 68 E HA -0.147 4.195 4.350 -0.014 0.000 0.192 68 E C 1.860 178.464 176.600 0.007 0.000 0.984 68 E CA 1.148 57.551 56.400 0.005 0.000 0.806 68 E CB 0.044 29.746 29.700 0.004 0.000 0.750 68 E HN 0.326 nan 8.360 nan 0.000 0.458 69 M N 0.286 119.891 119.600 0.008 0.000 2.476 69 M HA 0.032 4.503 4.480 -0.014 0.000 0.262 69 M C 0.093 176.400 176.300 0.012 0.000 1.111 69 M CA 0.399 55.704 55.300 0.010 0.000 1.127 69 M CB 0.889 33.495 32.600 0.010 0.000 1.376 69 M HN -0.163 nan 8.290 nan 0.000 0.465 70 V N 1.680 121.602 119.914 0.012 0.000 2.311 70 V HA 0.155 4.267 4.120 -0.014 0.000 0.275 70 V C -0.245 175.858 176.094 0.014 0.000 1.022 70 V CA -0.728 61.581 62.300 0.015 0.000 0.830 70 V CB 0.912 32.745 31.823 0.016 0.000 1.012 70 V HN 0.151 nan 8.190 nan 0.000 0.452 71 E N 8.288 128.498 120.200 0.016 0.000 2.324 71 E HA 0.274 4.616 4.350 -0.014 0.000 0.271 71 E C -2.308 174.301 176.600 0.015 0.000 1.028 71 E CA -1.183 55.226 56.400 0.014 0.000 0.890 71 E CB 0.759 30.468 29.700 0.015 0.000 1.004 71 E HN 0.440 nan 8.360 nan 0.000 0.431 72 P HA 0.145 nan 4.420 nan 0.000 0.275 72 P C -0.159 177.146 177.300 0.008 0.000 1.228 72 P CA -0.267 62.841 63.100 0.014 0.000 0.786 72 P CB 0.315 32.025 31.700 0.017 0.000 0.927 73 I N -1.172 119.402 120.570 0.005 0.000 2.938 73 I HA 0.051 4.213 4.170 -0.014 0.000 0.285 73 I C 0.596 176.699 176.117 -0.024 0.000 1.182 73 I CA -0.094 61.201 61.300 -0.008 0.000 1.388 73 I CB 0.238 38.232 38.000 -0.011 0.000 1.390 73 I HN 0.131 nan 8.210 nan 0.000 0.600 74 D N 3.904 124.281 120.400 -0.038 0.000 2.149 74 D HA -0.111 4.520 4.640 -0.014 0.000 0.198 74 D C 2.102 178.348 176.300 -0.090 0.000 0.990 74 D CA 1.830 55.797 54.000 -0.055 0.000 0.839 74 D CB -0.329 40.435 40.800 -0.061 0.000 0.948 74 D HN 0.908 nan 8.370 nan 0.000 0.460 75 G N 0.367 109.096 108.800 -0.118 0.000 2.448 75 G HA2 -0.053 3.899 3.960 -0.014 0.000 0.218 75 G HA3 -0.053 3.899 3.960 -0.014 0.000 0.218 75 G C 1.670 176.503 174.900 -0.111 0.000 1.135 75 G CA 0.831 45.830 45.100 -0.167 0.000 0.784 75 G HN 0.382 nan 8.290 nan 0.000 0.543 76 A N 1.162 123.951 122.820 -0.051 0.000 1.898 76 A HA 0.043 4.355 4.320 -0.014 0.000 0.216 76 A C 2.272 179.878 177.584 0.037 0.000 1.181 76 A CA 1.763 53.806 52.037 0.010 0.000 0.620 76 A CB -0.314 18.705 19.000 0.032 0.000 0.819 76 A HN 0.347 nan 8.150 nan 0.000 0.442 77 K N -0.225 120.179 120.400 0.008 0.000 2.103 77 K HA -0.112 4.199 4.320 -0.014 0.000 0.207 77 K C 2.086 178.690 176.600 0.008 0.000 1.048 77 K CA 1.282 57.579 56.287 0.016 0.000 0.930 77 K CB -0.294 32.205 32.500 -0.002 0.000 0.716 77 K HN 0.448 nan 8.250 nan 0.000 0.444 78 A N 0.236 123.031 122.820 -0.040 0.000 2.119 78 A HA 0.139 4.451 4.320 -0.014 0.000 0.216 78 A C 1.488 179.012 177.584 -0.100 0.000 1.152 78 A CA 0.986 52.986 52.037 -0.062 0.000 0.708 78 A CB -0.262 18.674 19.000 -0.107 0.000 0.805 78 A HN 0.427 nan 8.150 nan 0.000 0.460 79 G N -0.016 108.683 108.800 -0.169 0.000 2.137 79 G HA2 -0.201 3.751 3.960 -0.014 0.000 0.237 79 G HA3 -0.201 3.751 3.960 -0.014 0.000 0.237 79 G C -0.465 174.190 174.900 -0.409 0.000 1.002 79 G CA 0.145 44.944 45.100 -0.502 0.000 0.702 79 G HN 0.456 nan 8.290 nan 0.000 0.515 80 D N 0.291 120.538 120.400 -0.255 0.000 2.449 80 D HA 0.245 4.877 4.640 -0.014 0.000 0.236 80 D C 1.453 177.652 176.300 -0.169 0.000 1.149 80 D CA 0.132 54.017 54.000 -0.192 0.000 0.878 80 D CB 0.440 41.107 40.800 -0.220 0.000 1.198 80 D HN 0.491 nan 8.370 nan 0.000 0.446 81 R N 0.218 120.654 120.500 -0.107 0.000 2.811 81 R HA 0.144 4.476 4.340 -0.014 0.000 0.265 81 R C -0.374 175.875 176.300 -0.085 0.000 1.026 81 R CA -0.286 55.765 56.100 -0.082 0.000 1.142 81 R CB 0.287 30.553 30.300 -0.058 0.000 1.027 81 R HN 0.160 nan 8.270 nan 0.000 0.465 82 V N 4.154 124.029 119.914 -0.065 0.000 2.406 82 V HA 0.245 4.357 4.120 -0.014 0.000 0.272 82 V C 0.419 176.462 176.094 -0.086 0.000 1.043 82 V CA -0.206 62.058 62.300 -0.060 0.000 0.915 82 V CB 0.825 32.634 31.823 -0.023 0.000 0.988 82 V HN 0.627 nan 8.190 nan 0.000 0.466 83 R N 3.241 123.657 120.500 -0.139 0.000 3.018 83 R HA 0.657 4.988 4.340 -0.014 0.000 0.243 83 R C -0.924 175.318 176.300 -0.097 0.000 1.315 83 R CA -0.764 55.177 56.100 -0.266 0.000 1.039 83 R CB 1.779 31.627 30.300 -0.754 0.000 1.315 83 R HN 0.723 nan 8.270 nan 0.000 0.492 84 Y N -1.865 118.332 120.300 -0.171 0.000 2.638 84 Y HA 0.809 5.351 4.550 -0.014 0.000 0.339 84 Y C -0.880 175.082 175.900 0.102 0.000 1.084 84 Y CA -1.266 56.831 58.100 -0.005 0.000 1.068 84 Y CB 1.676 40.135 38.460 -0.001 0.000 1.294 84 Y HN 0.486 nan 8.280 nan 0.000 0.480 85 I N 1.855 122.429 120.570 0.007 0.000 2.686 85 I HA 0.420 4.582 4.170 -0.014 0.000 0.295 85 I C -1.752 174.429 176.117 0.108 0.000 1.114 85 I CA -0.720 60.520 61.300 -0.102 0.000 1.038 85 I CB 2.276 40.189 38.000 -0.145 0.000 1.238 85 I HN 0.925 nan 8.210 nan 0.000 0.420 86 Q N 5.971 125.746 119.800 -0.041 0.000 2.323 86 Q HA 0.529 4.861 4.340 -0.014 0.000 0.271 86 Q C -2.169 173.672 176.000 -0.266 0.000 1.048 86 Q CA -0.532 55.282 55.803 0.019 0.000 0.792 86 Q CB 2.036 30.856 28.738 0.138 0.000 1.280 86 Q HN 0.584 nan 8.270 nan 0.000 0.441 87 F N 0.685 120.690 119.950 0.093 0.000 2.546 87 F HA 0.529 5.048 4.527 -0.014 0.000 0.320 87 F C 0.017 175.859 175.800 0.070 0.000 1.076 87 F CA -0.585 57.476 58.000 0.102 0.000 0.928 87 F CB 2.639 41.715 39.000 0.127 0.000 1.189 87 F HN 0.326 nan 8.300 nan 0.000 0.465 88 T N 1.780 116.495 114.554 0.268 0.000 2.823 88 T HA 0.388 4.729 4.350 -0.014 0.000 0.279 88 T C -1.274 173.538 174.700 0.186 0.000 0.998 88 T CA -0.786 61.418 62.100 0.174 0.000 0.994 88 T CB 1.035 69.995 68.868 0.153 0.000 0.960 88 T HN 0.340 nan 8.240 nan 0.000 0.448 89 D N 1.669 122.135 120.400 0.110 0.000 2.502 89 D HA 0.258 4.890 4.640 -0.014 0.000 0.249 89 D C -0.270 176.075 176.300 0.074 0.000 1.092 89 D CA -0.328 53.721 54.000 0.081 0.000 0.839 89 D CB 2.052 42.864 40.800 0.021 0.000 1.264 89 D HN 0.426 nan 8.370 nan 0.000 0.511 90 S N 1.673 117.417 115.700 0.074 0.000 2.562 90 S HA 0.055 4.517 4.470 -0.014 0.000 0.281 90 S C 1.534 176.110 174.600 -0.039 0.000 1.333 90 S CA -0.231 58.009 58.200 0.065 0.000 1.052 90 S CB 0.525 63.796 63.200 0.117 0.000 0.884 90 S HN 0.369 nan 8.310 nan 0.000 0.506 91 M N 3.768 123.272 119.600 -0.160 0.000 2.557 91 M HA 0.003 4.474 4.480 -0.014 0.000 0.259 91 M C -0.384 175.503 176.300 -0.688 0.000 1.086 91 M CA 0.839 55.905 55.300 -0.390 0.000 1.096 91 M CB -0.237 32.102 32.600 -0.435 0.000 1.424 91 M HN 0.670 nan 8.290 nan 0.000 0.488 92 Y N 0.346 120.532 120.300 -0.191 0.000 2.735 92 Y HA 0.173 4.715 4.550 -0.013 0.000 0.354 92 Y C -0.297 175.591 175.900 -0.021 0.000 1.288 92 Y CA -0.373 57.602 58.100 -0.208 0.000 1.836 92 Y CB -1.181 37.271 38.460 -0.013 0.000 1.920 92 Y HN 0.102 nan 8.280 nan 0.000 0.438 93 F N -1.025 118.945 119.950 0.034 0.000 3.074 93 F HA -0.311 4.207 4.527 -0.015 0.000 0.289 93 F C 1.172 176.980 175.800 0.015 0.000 0.863 93 F CA -0.001 58.012 58.000 0.022 0.000 1.121 93 F CB -1.632 37.395 39.000 0.045 0.000 1.169 93 F HN 0.402 nan 8.300 nan 0.000 0.570 94 A N 0.947 123.826 122.820 0.099 0.000 2.466 94 A HA 0.340 4.652 4.320 -0.014 0.000 0.238 94 A C -0.663 176.959 177.584 0.064 0.000 1.074 94 A CA -0.348 51.729 52.037 0.066 0.000 0.774 94 A CB 0.102 19.120 19.000 0.031 0.000 1.015 94 A HN 0.111 nan 8.150 nan 0.000 0.498 95 P HA -0.034 nan 4.420 nan 0.000 0.214 95 P C 0.664 177.992 177.300 0.048 0.000 1.162 95 P CA 1.910 65.080 63.100 0.116 0.000 0.874 95 P CB 0.038 31.841 31.700 0.171 0.000 0.784 96 A N -0.362 122.417 122.820 -0.068 0.000 2.269 96 A HA 0.575 4.887 4.320 -0.014 0.000 0.319 96 A C 0.036 177.518 177.584 -0.170 0.000 1.110 96 A CA -0.195 51.656 52.037 -0.309 0.000 0.847 96 A CB 0.756 19.597 19.000 -0.265 0.000 1.161 96 A HN 0.001 nan 8.150 nan 0.000 0.497 97 Q N -0.908 118.765 119.800 -0.212 0.000 2.565 97 Q HA 0.333 4.665 4.340 -0.014 0.000 0.294 97 Q C -2.365 173.523 176.000 -0.187 0.000 1.005 97 Q CA -1.597 54.113 55.803 -0.156 0.000 0.771 97 Q CB 1.164 29.820 28.738 -0.137 0.000 1.486 97 Q HN 0.324 nan 8.270 nan 0.000 0.422 98 P HA -0.115 nan 4.420 nan 0.000 0.213 98 P C 0.987 178.072 177.300 -0.357 0.000 1.170 98 P CA 1.669 64.582 63.100 -0.312 0.000 0.898 98 P CB 0.038 31.497 31.700 -0.401 0.000 0.787 99 Y N -1.144 119.066 120.300 -0.151 0.000 2.314 99 Y HA -0.146 4.397 4.550 -0.013 0.000 0.293 99 Y C 2.361 178.162 175.900 -0.165 0.000 1.129 99 Y CA 0.453 58.470 58.100 -0.138 0.000 1.201 99 Y CB -1.118 37.281 38.460 -0.102 0.000 0.999 99 Y HN -0.274 nan 8.280 nan 0.000 0.541 100 V N 0.404 120.276 119.914 -0.071 0.000 2.282 100 V HA -0.384 3.728 4.120 -0.014 0.000 0.249 100 V C 2.270 178.260 176.094 -0.174 0.000 1.057 100 V CA 2.098 64.305 62.300 -0.155 0.000 1.032 100 V CB -0.553 31.113 31.823 -0.262 0.000 0.645 100 V HN 0.384 nan 8.190 nan 0.000 0.447 101 R N -0.136 120.211 120.500 -0.255 0.000 2.082 101 R HA -0.147 4.184 4.340 -0.014 0.000 0.234 101 R C 2.583 178.485 176.300 -0.664 0.000 1.136 101 R CA 1.886 57.719 56.100 -0.444 0.000 0.935 101 R CB -0.664 29.289 30.300 -0.579 0.000 0.842 101 R HN 0.461 nan 8.270 nan 0.000 0.430 102 S N 0.482 115.911 115.700 -0.452 0.000 2.368 102 S HA -0.117 4.345 4.470 -0.014 0.000 0.225 102 S C 1.857 176.421 174.600 -0.061 0.000 1.030 102 S CA 1.178 59.212 58.200 -0.276 0.000 0.999 102 S CB -0.173 62.962 63.200 -0.108 0.000 0.844 102 S HN 0.294 nan 8.310 nan 0.000 0.459 103 R N 1.169 121.664 120.500 -0.008 0.000 2.083 103 R HA -0.053 4.279 4.340 -0.014 0.000 0.237 103 R C 2.611 178.958 176.300 0.080 0.000 1.137 103 R CA 1.416 57.551 56.100 0.059 0.000 0.951 103 R CB -0.535 29.801 30.300 0.060 0.000 0.851 103 R HN 0.415 nan 8.270 nan 0.000 0.434 104 A N 0.355 123.223 122.820 0.081 0.000 1.898 104 A HA -0.153 4.159 4.320 -0.014 0.000 0.216 104 A C 1.952 179.678 177.584 0.235 0.000 1.181 104 A CA 1.074 53.215 52.037 0.172 0.000 0.620 104 A CB -0.812 18.386 19.000 0.329 0.000 0.819 104 A HN 0.416 nan 8.150 nan 0.000 0.442 105 Y N -1.290 119.057 120.300 0.077 0.000 2.224 105 Y HA -0.158 4.384 4.550 -0.013 0.000 0.289 105 Y C 1.950 177.881 175.900 0.051 0.000 1.146 105 Y CA 0.507 58.669 58.100 0.103 0.000 1.182 105 Y CB -0.105 38.484 38.460 0.217 0.000 0.983 105 Y HN 0.223 nan 8.280 nan 0.000 0.524 106 L N -1.635 119.722 121.223 0.222 0.000 2.558 106 L HA -0.070 4.262 4.340 -0.014 0.000 0.225 106 L C 1.817 178.748 176.870 0.103 0.000 1.128 106 L CA 0.689 55.621 54.840 0.154 0.000 0.868 106 L CB -0.312 41.829 42.059 0.137 0.000 1.006 106 L HN 0.300 nan 8.230 nan 0.000 0.454 107 C N -1.306 118.041 119.300 0.078 0.000 2.519 107 C HA 0.029 4.481 4.460 -0.014 0.000 0.281 107 C C 2.724 177.701 174.990 -0.023 0.000 1.331 107 C CA 0.090 59.146 59.018 0.062 0.000 1.725 107 C CB -0.383 27.403 27.740 0.077 0.000 2.079 107 C HN 0.454 nan 8.230 nan 0.000 0.496 108 R N -1.183 119.212 120.500 -0.176 0.000 2.140 108 R HA 0.113 4.445 4.340 -0.014 0.000 0.213 108 R C -0.264 175.809 176.300 -0.378 0.000 1.059 108 R CA 0.792 56.658 56.100 -0.391 0.000 1.000 108 R CB 0.031 29.868 30.300 -0.771 0.000 0.910 108 R HN 0.554 nan 8.270 nan 0.000 0.455 109 Y N 0.416 120.759 120.300 0.072 0.000 2.446 109 Y HA 0.402 4.944 4.550 -0.013 0.000 0.345 109 Y C 0.136 176.059 175.900 0.037 0.000 0.984 109 Y CA -1.386 56.731 58.100 0.027 0.000 1.058 109 Y CB 1.378 39.819 38.460 -0.032 0.000 1.220 109 Y HN -0.288 nan 8.280 nan 0.000 0.455 110 R N 0.722 121.334 120.500 0.186 0.000 2.490 110 R HA 0.390 4.722 4.340 -0.014 0.000 0.278 110 R C 0.594 176.951 176.300 0.095 0.000 1.069 110 R CA 0.099 56.266 56.100 0.112 0.000 1.080 110 R CB 0.642 30.989 30.300 0.078 0.000 1.030 110 R HN 1.039 nan 8.270 nan 0.000 0.491 111 G N 0.544 109.389 108.800 0.076 0.000 2.295 111 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.287 111 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.287 111 G C -0.239 174.698 174.900 0.062 0.000 1.055 111 G CA 0.296 45.430 45.100 0.057 0.000 0.922 111 G HN 0.787 nan 8.290 nan 0.000 0.503 112 A N -0.160 122.715 122.820 0.091 0.000 2.318 112 A HA 0.680 4.992 4.320 -0.014 0.000 0.324 112 A C -0.256 177.392 177.584 0.107 0.000 1.170 112 A CA -0.164 51.939 52.037 0.110 0.000 0.810 112 A CB 1.354 20.463 19.000 0.181 0.000 1.198 112 A HN 0.442 nan 8.150 nan 0.000 0.484 113 D N 2.165 122.623 120.400 0.098 0.000 2.473 113 D HA 0.550 5.182 4.640 -0.014 0.000 0.226 113 D C -0.173 176.197 176.300 0.117 0.000 1.089 113 D CA 0.051 54.105 54.000 0.090 0.000 0.883 113 D CB 1.037 41.875 40.800 0.063 0.000 1.029 113 D HN 0.650 nan 8.370 nan 0.000 0.517 114 A N 2.524 125.421 122.820 0.128 0.000 2.324 114 A HA 0.808 5.120 4.320 -0.014 0.000 0.330 114 A C 0.281 177.898 177.584 0.056 0.000 1.165 114 A CA -0.453 51.660 52.037 0.128 0.000 0.813 114 A CB 1.439 20.530 19.000 0.150 0.000 1.197 114 A HN 0.531 nan 8.150 nan 0.000 0.484 115 G N 0.342 109.156 108.800 0.023 0.000 2.617 115 G HA2 0.571 4.523 3.960 -0.014 0.000 0.306 115 G HA3 0.571 4.523 3.960 -0.014 0.000 0.306 115 G C -0.816 174.031 174.900 -0.089 0.000 1.360 115 G CA -0.338 44.751 45.100 -0.019 0.000 0.983 115 G HN 0.662 nan 8.290 nan 0.000 0.496 116 T N 1.737 116.206 114.554 -0.141 0.000 2.792 116 T HA 0.664 5.006 4.350 -0.014 0.000 0.280 116 T C -0.438 174.092 174.700 -0.283 0.000 0.990 116 T CA -0.165 61.748 62.100 -0.312 0.000 0.960 116 T CB 1.235 69.720 68.868 -0.639 0.000 0.939 116 T HN 0.315 nan 8.240 nan 0.000 0.439 117 L N 1.255 122.309 121.223 -0.282 0.000 2.322 117 L HA 0.539 4.871 4.340 -0.014 0.000 0.252 117 L C 1.581 178.280 176.870 -0.284 0.000 1.055 117 L CA -0.825 53.885 54.840 -0.217 0.000 0.849 117 L CB 1.054 43.035 42.059 -0.129 0.000 1.446 117 L HN 0.626 nan 8.230 nan 0.000 0.416 118 S N -1.128 114.415 115.700 -0.262 0.000 2.406 118 S HA -0.003 4.459 4.470 -0.014 0.000 0.228 118 S C 1.225 175.346 174.600 -0.797 0.000 1.020 118 S CA 0.789 58.732 58.200 -0.427 0.000 0.965 118 S CB -0.443 62.592 63.200 -0.275 0.000 0.798 118 S HN 0.835 nan 8.310 nan 0.000 0.488 119 G N 1.458 109.967 108.800 -0.486 0.000 3.324 119 G HA2 0.484 4.436 3.960 -0.014 0.000 0.251 119 G HA3 0.484 4.436 3.960 -0.014 0.000 0.251 119 G C 0.110 174.951 174.900 -0.097 0.000 1.072 119 G CA -0.797 44.111 45.100 -0.320 0.000 0.787 119 G HN 0.664 nan 8.290 nan 0.000 0.537 120 R N -0.997 119.431 120.500 -0.120 0.000 2.634 120 R HA 0.627 4.959 4.340 -0.014 0.000 0.263 120 R C -2.063 174.194 176.300 -0.072 0.000 1.060 120 R CA -0.955 55.119 56.100 -0.043 0.000 0.898 120 R CB 1.051 31.340 30.300 -0.018 0.000 1.253 120 R HN -0.025 nan 8.270 nan 0.000 0.461 121 Q N 2.810 122.604 119.800 -0.010 0.000 2.315 121 Q HA 0.532 4.864 4.340 -0.014 0.000 0.273 121 Q C -1.726 174.320 176.000 0.077 0.000 1.053 121 Q CA -0.742 55.041 55.803 -0.033 0.000 0.817 121 Q CB 2.607 31.283 28.738 -0.104 0.000 1.326 121 Q HN 0.823 nan 8.270 nan 0.000 0.423 122 I N 3.963 124.576 120.570 0.072 0.000 2.828 122 I HA 0.598 4.760 4.170 -0.014 0.000 0.302 122 I C -1.367 174.878 176.117 0.213 0.000 1.101 122 I CA -1.148 60.244 61.300 0.154 0.000 1.031 122 I CB 2.182 40.229 38.000 0.079 0.000 1.231 122 I HN 0.773 nan 8.210 nan 0.000 0.427 123 I N 5.702 126.432 120.570 0.266 0.000 2.533 123 I HA 0.434 4.595 4.170 -0.014 0.000 0.290 123 I C -1.337 174.870 176.117 0.149 0.000 1.056 123 I CA -0.234 61.204 61.300 0.229 0.000 1.057 123 I CB 1.633 39.769 38.000 0.226 0.000 1.240 123 I HN 0.606 nan 8.210 nan 0.000 0.423 124 E N 5.421 125.687 120.200 0.110 0.000 2.176 124 E HA 0.525 4.867 4.350 -0.014 0.000 0.267 124 E C -0.999 175.621 176.600 0.033 0.000 0.893 124 E CA -0.577 55.869 56.400 0.077 0.000 0.761 124 E CB 2.484 32.225 29.700 0.070 0.000 1.133 124 E HN 0.573 nan 8.360 nan 0.000 0.409 125 T N 0.804 115.355 114.554 -0.005 0.000 2.665 125 T HA 0.242 4.584 4.350 -0.014 0.000 0.303 125 T C -1.195 173.472 174.700 -0.054 0.000 1.334 125 T CA -0.876 61.209 62.100 -0.024 0.000 1.011 125 T CB 0.990 69.839 68.868 -0.032 0.000 1.573 125 T HN 0.256 nan 8.240 nan 0.000 0.492 126 R N 2.028 122.490 120.500 -0.063 0.000 2.623 126 R HA 0.135 4.466 4.340 -0.014 0.000 0.271 126 R C 1.342 177.567 176.300 -0.125 0.000 1.043 126 R CA 0.123 56.166 56.100 -0.094 0.000 1.083 126 R CB 0.249 30.490 30.300 -0.099 0.000 0.974 126 R HN 0.869 nan 8.270 nan 0.000 0.436 127 E N 3.363 123.478 120.200 -0.142 0.000 2.058 127 E HA -0.257 4.085 4.350 -0.014 0.000 0.194 127 E C 1.784 178.309 176.600 -0.125 0.000 0.997 127 E CA 1.691 58.030 56.400 -0.102 0.000 0.801 127 E CB 0.134 29.824 29.700 -0.018 0.000 0.746 127 E HN 0.552 nan 8.360 nan 0.000 0.450 128 R N 0.260 120.554 120.500 -0.343 0.000 2.148 128 R HA -0.115 4.217 4.340 -0.014 0.000 0.227 128 R C 1.384 177.595 176.300 -0.148 0.000 1.103 128 R CA 1.697 57.608 56.100 -0.315 0.000 0.983 128 R CB -0.250 29.672 30.300 -0.631 0.000 0.874 128 R HN 0.197 nan 8.270 nan 0.000 0.451 129 D N 1.265 121.576 120.400 -0.148 0.000 2.194 129 D HA -0.104 4.527 4.640 -0.014 0.000 0.204 129 D C 2.004 178.226 176.300 -0.129 0.000 0.964 129 D CA 0.782 54.713 54.000 -0.115 0.000 0.846 129 D CB -0.022 40.718 40.800 -0.099 0.000 0.962 129 D HN 0.181 nan 8.370 nan 0.000 0.490 130 L N 1.805 122.956 121.223 -0.121 0.000 2.042 130 L HA -0.174 4.158 4.340 -0.014 0.000 0.210 130 L C 1.987 178.787 176.870 -0.117 0.000 1.076 130 L CA 1.753 56.516 54.840 -0.129 0.000 0.749 130 L CB -0.396 41.609 42.059 -0.089 0.000 0.893 130 L HN -0.096 nan 8.230 nan 0.000 0.432 131 E N -0.393 119.769 120.200 -0.063 0.000 2.058 131 E HA -0.261 4.080 4.350 -0.014 0.000 0.194 131 E C 2.122 178.680 176.600 -0.071 0.000 0.997 131 E CA 1.758 58.133 56.400 -0.040 0.000 0.801 131 E CB -0.107 29.611 29.700 0.029 0.000 0.746 131 E HN 0.550 nan 8.360 nan 0.000 0.450 132 K N 0.360 120.713 120.400 -0.079 0.000 2.057 132 K HA -0.122 4.190 4.320 -0.014 0.000 0.207 132 K C 2.208 178.722 176.600 -0.142 0.000 1.049 132 K CA 1.086 57.323 56.287 -0.084 0.000 0.931 132 K CB -0.173 32.287 32.500 -0.066 0.000 0.714 132 K HN 0.146 nan 8.250 nan 0.000 0.440 133 I N 1.180 121.599 120.570 -0.252 0.000 2.179 133 I HA -0.287 3.874 4.170 -0.014 0.000 0.242 133 I C 2.261 178.174 176.117 -0.341 0.000 1.088 133 I CA 1.165 62.191 61.300 -0.457 0.000 1.357 133 I CB -0.274 37.283 38.000 -0.738 0.000 1.051 133 I HN 0.063 nan 8.210 nan 0.000 0.409 134 S N 0.470 116.030 115.700 -0.233 0.000 2.382 134 S HA -0.237 4.225 4.470 -0.014 0.000 0.228 134 S C 1.929 176.469 174.600 -0.099 0.000 1.027 134 S CA 1.548 59.659 58.200 -0.147 0.000 0.991 134 S CB -0.255 62.876 63.200 -0.116 0.000 0.823 134 S HN 0.297 nan 8.310 nan 0.000 0.469 135 K N 1.859 122.208 120.400 -0.086 0.000 2.044 135 K HA -0.178 4.134 4.320 -0.014 0.000 0.210 135 K C 2.057 178.645 176.600 -0.021 0.000 1.049 135 K CA 1.942 58.201 56.287 -0.047 0.000 0.927 135 K CB -0.343 32.136 32.500 -0.034 0.000 0.713 135 K HN 0.455 nan 8.250 nan 0.000 0.443 136 E N 0.031 120.217 120.200 -0.024 0.000 2.077 136 E HA -0.172 4.170 4.350 -0.014 0.000 0.193 136 E C 1.942 178.585 176.600 0.072 0.000 0.989 136 E CA 1.264 57.694 56.400 0.050 0.000 0.800 136 E CB -0.106 29.648 29.700 0.090 0.000 0.746 136 E HN 0.377 nan 8.360 nan 0.000 0.452 137 L N 0.390 121.567 121.223 -0.076 0.000 2.131 137 L HA -0.179 4.152 4.340 -0.014 0.000 0.210 137 L C 2.432 179.253 176.870 -0.083 0.000 1.092 137 L CA 0.797 55.530 54.840 -0.179 0.000 0.759 137 L CB -0.265 41.589 42.059 -0.343 0.000 0.903 137 L HN 0.266 nan 8.230 nan 0.000 0.435 138 L N -1.083 120.109 121.223 -0.051 0.000 2.249 138 L HA -0.059 4.273 4.340 -0.014 0.000 0.207 138 L C 2.309 179.215 176.870 0.060 0.000 1.090 138 L CA 0.730 55.501 54.840 -0.114 0.000 0.802 138 L CB -0.191 41.779 42.059 -0.147 0.000 0.947 138 L HN 0.189 nan 8.230 nan 0.000 0.453 139 E N -0.502 119.749 120.200 0.085 0.000 2.299 139 E HA -0.048 4.294 4.350 -0.014 0.000 0.193 139 E C 0.963 177.658 176.600 0.159 0.000 0.998 139 E CA 0.836 57.307 56.400 0.118 0.000 0.851 139 E CB 0.204 29.950 29.700 0.076 0.000 0.795 139 E HN 0.509 nan 8.360 nan 0.000 0.492 140 T N -1.193 113.484 114.554 0.205 0.000 2.888 140 T HA 0.093 4.435 4.350 -0.014 0.000 0.283 140 T C 1.042 175.897 174.700 0.258 0.000 1.013 140 T CA -0.668 61.561 62.100 0.215 0.000 0.938 140 T CB 1.104 70.121 68.868 0.247 0.000 1.298 140 T HN 0.070 nan 8.240 nan 0.000 0.580 141 E N -0.362 119.956 120.200 0.196 0.000 2.516 141 E HA -0.001 4.340 4.350 -0.014 0.000 0.199 141 E C 1.111 177.907 176.600 0.328 0.000 1.069 141 E CA 0.268 56.781 56.400 0.187 0.000 0.876 141 E CB -0.698 29.040 29.700 0.063 0.000 0.843 141 E HN 0.660 nan 8.360 nan 0.000 0.530 142 F N 0.697 120.867 119.950 0.367 0.000 2.250 142 F HA -0.031 4.488 4.527 -0.014 0.000 0.301 142 F C 0.851 176.723 175.800 0.121 0.000 1.077 142 F CA 0.668 58.797 58.000 0.215 0.000 1.348 142 F CB 0.141 39.194 39.000 0.089 0.000 1.040 142 F HN 0.073 nan 8.300 nan 0.000 0.509 143 F N 0.217 120.267 119.950 0.167 0.000 2.520 143 F HA 0.362 4.881 4.527 -0.014 0.000 0.322 143 F C -0.793 175.077 175.800 0.115 0.000 1.103 143 F CA -1.531 56.522 58.000 0.089 0.000 0.926 143 F CB 1.169 40.215 39.000 0.075 0.000 1.154 143 F HN -0.282 nan 8.300 nan 0.000 0.453 144 D N 6.899 126.988 120.400 -0.518 0.000 2.505 144 D HA 0.456 5.088 4.640 -0.014 0.000 0.249 144 D C -2.170 173.631 176.300 -0.831 0.000 1.082 144 D CA -2.262 51.467 54.000 -0.452 0.000 0.839 144 D CB 2.705 43.397 40.800 -0.179 0.000 1.317 144 D HN 0.204 nan 8.370 nan 0.000 0.497 145 P HA 0.042 nan 4.420 nan 0.000 0.236 145 P C 0.481 177.701 177.300 -0.134 0.000 1.177 145 P CA 0.358 63.249 63.100 -0.347 0.000 0.773 145 P CB 0.478 32.185 31.700 0.012 0.000 0.878 146 A N 0.378 123.130 122.820 -0.114 0.000 1.924 146 A HA 0.080 4.392 4.320 -0.014 0.000 0.211 146 A C 2.132 179.690 177.584 -0.043 0.000 1.198 146 A CA 0.558 52.564 52.037 -0.052 0.000 0.657 146 A CB -0.213 18.754 19.000 -0.055 0.000 0.852 146 A HN -0.068 nan 8.150 nan 0.000 0.454 147 R N -0.265 120.195 120.500 -0.067 0.000 2.362 147 R HA 0.272 4.603 4.340 -0.014 0.000 0.227 147 R C 0.067 176.365 176.300 -0.003 0.000 0.905 147 R CA 0.300 56.398 56.100 -0.002 0.000 1.067 147 R CB -0.207 30.113 30.300 0.032 0.000 1.078 147 R HN 0.374 nan 8.270 nan 0.000 0.516 148 S N -0.717 114.934 115.700 -0.081 0.000 2.568 148 S HA 0.793 5.254 4.470 -0.014 0.000 0.293 148 S C -0.727 173.990 174.600 0.196 0.000 1.089 148 S CA -0.533 57.693 58.200 0.042 0.000 0.945 148 S CB 2.033 65.237 63.200 0.008 0.000 1.077 148 S HN 0.302 nan 8.310 nan 0.000 0.485 149 G N 1.015 110.060 108.800 0.407 0.000 2.667 149 G HA2 0.555 4.506 3.960 -0.014 0.000 0.298 149 G HA3 0.555 4.506 3.960 -0.014 0.000 0.298 149 G C -1.495 173.602 174.900 0.328 0.000 1.377 149 G CA -0.525 44.817 45.100 0.403 0.000 0.964 149 G HN 0.794 nan 8.290 nan 0.000 0.493 150 V N 1.422 121.412 119.914 0.126 0.000 2.368 150 V HA 0.564 4.676 4.120 -0.014 0.000 0.266 150 V C 0.124 176.129 176.094 -0.150 0.000 1.045 150 V CA -0.548 61.580 62.300 -0.287 0.000 0.899 150 V CB 0.070 31.649 31.823 -0.407 0.000 1.006 150 V HN 0.691 nan 8.190 nan 0.000 0.470 151 R N 3.192 123.615 120.500 -0.128 0.000 2.518 151 R HA 0.444 4.776 4.340 -0.014 0.000 0.296 151 R C 0.914 177.232 176.300 0.031 0.000 1.080 151 R CA -0.435 55.655 56.100 -0.018 0.000 0.922 151 R CB 1.905 32.224 30.300 0.031 0.000 1.184 151 R HN 0.754 nan 8.270 nan 0.000 0.445 152 G N 2.366 111.219 108.800 0.088 0.000 2.880 152 G HA2 -0.057 3.895 3.960 -0.014 0.000 0.209 152 G HA3 -0.057 3.895 3.960 -0.014 0.000 0.209 152 G C 0.187 175.104 174.900 0.028 0.000 1.157 152 G CA 0.422 45.621 45.100 0.165 0.000 0.779 152 G HN 0.513 nan 8.290 nan 0.000 0.539 153 K N -2.161 118.257 120.400 0.031 0.000 2.615 153 K HA 0.440 4.752 4.320 -0.014 0.000 0.291 153 K C -0.603 176.021 176.600 0.039 0.000 1.017 153 K CA -0.401 55.897 56.287 0.018 0.000 0.882 153 K CB 0.448 32.955 32.500 0.011 0.000 1.522 153 K HN 0.004 nan 8.250 nan 0.000 0.412 154 S N -0.244 115.485 115.700 0.048 0.000 3.527 154 S HA -0.131 4.330 4.470 -0.014 0.000 0.409 154 S C 0.525 175.199 174.600 0.124 0.000 0.900 154 S CA 0.676 58.923 58.200 0.080 0.000 1.320 154 S CB -1.837 61.399 63.200 0.061 0.000 0.915 154 S HN 0.993 nan 8.310 nan 0.000 0.575 155 V N -1.662 118.337 119.914 0.142 0.000 3.649 155 V HA 0.260 4.372 4.120 -0.014 0.000 0.275 155 V C 0.865 177.108 176.094 0.249 0.000 1.281 155 V CA 0.582 62.977 62.300 0.159 0.000 1.143 155 V CB -0.453 31.436 31.823 0.109 0.000 0.892 155 V HN 0.715 nan 8.190 nan 0.000 0.441 156 H N 1.659 120.844 119.070 0.193 0.000 3.177 156 H HA 0.364 4.912 4.556 -0.013 0.000 0.313 156 H C 1.275 176.803 175.328 0.334 0.000 0.983 156 H CA 1.890 58.075 56.048 0.230 0.000 1.358 156 H CB 0.448 30.353 29.762 0.239 0.000 1.294 156 H HN 0.563 nan 8.280 nan 0.000 0.587 157 G N 3.349 112.098 108.800 -0.086 0.000 2.977 157 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.211 157 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.211 157 G C 1.323 176.215 174.900 -0.013 0.000 0.994 157 G CA 0.286 45.400 45.100 0.024 0.000 0.795 157 G HN 0.866 nan 8.290 nan 0.000 0.518 158 H N 1.811 120.854 119.070 -0.045 0.000 2.387 158 H HA -0.034 4.513 4.556 -0.014 0.000 0.299 158 H C 2.007 177.290 175.328 -0.075 0.000 1.099 158 H CA 2.130 58.153 56.048 -0.042 0.000 1.315 158 H CB -0.410 29.321 29.762 -0.051 0.000 1.380 158 H HN 0.644 nan 8.280 nan 0.000 0.513 159 S N 0.005 115.275 115.700 -0.717 0.000 2.554 159 S HA 0.286 4.748 4.470 -0.014 0.000 0.226 159 S C 0.381 174.827 174.600 -0.257 0.000 0.980 159 S CA -0.697 57.168 58.200 -0.558 0.000 0.939 159 S CB 0.052 62.774 63.200 -0.797 0.000 0.832 159 S HN 0.035 nan 8.310 nan 0.000 0.486 160 L N 2.369 123.481 121.223 -0.186 0.000 2.379 160 L HA 0.484 4.815 4.340 -0.014 0.000 0.269 160 L C 0.739 177.640 176.870 0.052 0.000 1.084 160 L CA -0.427 54.343 54.840 -0.116 0.000 0.802 160 L CB 0.625 42.551 42.059 -0.221 0.000 1.175 160 L HN 0.121 nan 8.230 nan 0.000 0.448 161 R N 1.246 121.738 120.500 -0.014 0.000 2.734 161 R HA 0.263 4.594 4.340 -0.014 0.000 0.266 161 R C -0.584 175.662 176.300 -0.090 0.000 1.044 161 R CA -0.312 55.728 56.100 -0.100 0.000 1.128 161 R CB 0.154 30.393 30.300 -0.101 0.000 1.010 161 R HN 0.429 nan 8.270 nan 0.000 0.461 162 L N 1.617 122.729 121.223 -0.185 0.000 2.456 162 L HA 0.115 4.447 4.340 -0.014 0.000 0.257 162 L C 0.603 177.442 176.870 -0.052 0.000 1.162 162 L CA -0.597 54.187 54.840 -0.093 0.000 0.808 162 L CB 0.505 42.477 42.059 -0.144 0.000 1.136 162 L HN 0.732 nan 8.230 nan 0.000 0.466 163 D N -0.631 119.759 120.400 -0.017 0.000 2.414 163 D HA -0.042 4.590 4.640 -0.014 0.000 0.259 163 D C 0.643 176.914 176.300 -0.048 0.000 1.269 163 D CA -0.374 53.620 54.000 -0.010 0.000 1.028 163 D CB 0.450 41.260 40.800 0.018 0.000 1.093 163 D HN 0.581 nan 8.370 nan 0.000 0.545 164 E N -1.202 118.977 120.200 -0.035 0.000 2.268 164 E HA -0.158 4.184 4.350 -0.014 0.000 0.195 164 E C 0.337 176.889 176.600 -0.081 0.000 0.995 164 E CA 0.671 57.044 56.400 -0.045 0.000 0.836 164 E CB 0.075 29.765 29.700 -0.017 0.000 0.763 164 E HN 0.368 nan 8.360 nan 0.000 0.491 165 D N -0.771 119.554 120.400 -0.125 0.000 2.340 165 D HA 0.035 4.667 4.640 -0.014 0.000 0.220 165 D C 1.063 177.154 176.300 -0.349 0.000 1.039 165 D CA 0.836 54.660 54.000 -0.294 0.000 0.866 165 D CB 0.612 41.166 40.800 -0.408 0.000 0.913 165 D HN 0.358 nan 8.370 nan 0.000 0.523 166 G N 0.961 109.643 108.800 -0.197 0.000 2.148 166 G HA2 -0.269 3.683 3.960 -0.014 0.000 0.254 166 G HA3 -0.269 3.683 3.960 -0.014 0.000 0.254 166 G C 0.380 175.202 174.900 -0.130 0.000 0.981 166 G CA -0.010 44.996 45.100 -0.155 0.000 0.670 166 G HN 0.134 nan 8.290 nan 0.000 0.528 167 M N 0.211 119.736 119.600 -0.124 0.000 2.277 167 M HA 0.488 4.960 4.480 -0.014 0.000 0.350 167 M C 0.882 177.187 176.300 0.008 0.000 1.180 167 M CA -0.661 54.604 55.300 -0.057 0.000 1.103 167 M CB 1.296 33.874 32.600 -0.037 0.000 1.577 167 M HN 0.366 nan 8.290 nan 0.000 0.459 168 M N 2.061 121.685 119.600 0.041 0.000 2.243 168 M HA 0.179 4.651 4.480 -0.014 0.000 0.341 168 M C -0.537 175.838 176.300 0.125 0.000 1.130 168 M CA -0.199 55.160 55.300 0.099 0.000 1.162 168 M CB 0.565 33.230 32.600 0.109 0.000 1.497 168 M HN 0.515 nan 8.290 nan 0.000 0.456 169 F N 3.842 123.804 119.950 0.020 0.000 2.629 169 F HA 0.065 4.584 4.527 -0.014 0.000 0.369 169 F C -0.327 175.507 175.800 0.056 0.000 1.125 169 F CA 0.839 58.859 58.000 0.034 0.000 1.330 169 F CB 0.323 39.339 39.000 0.027 0.000 1.071 169 F HN 0.572 nan 8.300 nan 0.000 0.595 170 D N 6.610 126.552 120.400 -0.763 0.000 2.616 170 D HA 0.079 4.710 4.640 -0.014 0.000 0.238 170 D C 0.590 176.397 176.300 -0.822 0.000 1.354 170 D CA -0.458 53.220 54.000 -0.538 0.000 0.970 170 D CB 1.305 41.988 40.800 -0.195 0.000 1.369 170 D HN 0.790 nan 8.370 nan 0.000 0.585 171 M N 3.118 122.325 119.600 -0.654 0.000 2.144 171 M HA -0.136 4.335 4.480 -0.014 0.000 0.260 171 M C 0.571 176.770 176.300 -0.169 0.000 1.067 171 M CA 1.692 56.817 55.300 -0.292 0.000 1.095 171 M CB 0.231 32.865 32.600 0.057 0.000 1.365 171 M HN 0.494 nan 8.290 nan 0.000 0.406 172 L N -0.908 120.239 121.223 -0.127 0.000 2.728 172 L HA 0.224 4.556 4.340 -0.014 0.000 0.238 172 L C 0.200 177.024 176.870 -0.077 0.000 1.143 172 L CA -0.323 54.473 54.840 -0.073 0.000 0.937 172 L CB -0.125 41.913 42.059 -0.034 0.000 1.225 172 L HN 0.206 nan 8.230 nan 0.000 0.507 173 R N 1.143 121.572 120.500 -0.118 0.000 3.158 173 R HA -0.222 4.110 4.340 -0.014 0.000 0.244 173 R C 1.021 177.299 176.300 -0.036 0.000 0.900 173 R CA 0.201 56.251 56.100 -0.083 0.000 0.618 173 R CB -1.217 29.040 30.300 -0.072 0.000 1.061 173 R HN 0.442 nan 8.270 nan 0.000 0.471 174 R N 0.517 121.003 120.500 -0.023 0.000 2.153 174 R HA -0.027 4.305 4.340 -0.014 0.000 0.218 174 R C 0.412 176.726 176.300 0.023 0.000 1.072 174 R CA 1.082 57.181 56.100 -0.002 0.000 0.990 174 R CB 0.218 30.519 30.300 0.000 0.000 0.889 174 R HN 0.398 nan 8.270 nan 0.000 0.452 175 Q N 0.695 120.519 119.800 0.040 0.000 2.327 175 Q HA 0.328 4.660 4.340 -0.014 0.000 0.270 175 Q C -1.221 174.822 176.000 0.071 0.000 1.022 175 Q CA -0.473 55.375 55.803 0.076 0.000 0.773 175 Q CB 2.219 31.031 28.738 0.123 0.000 1.251 175 Q HN 0.005 nan 8.270 nan 0.000 0.457 176 I N 2.787 123.399 120.570 0.070 0.000 2.354 176 I HA 0.204 4.366 4.170 -0.014 0.000 0.292 176 I C -0.517 175.665 176.117 0.109 0.000 0.989 176 I CA -0.868 60.476 61.300 0.074 0.000 1.188 176 I CB 0.629 38.651 38.000 0.037 0.000 1.342 176 I HN 0.618 nan 8.210 nan 0.000 0.457 177 Y N 7.085 127.392 120.300 0.013 0.000 2.336 177 Y HA 0.257 4.799 4.550 -0.013 0.000 0.335 177 Y C 0.383 176.289 175.900 0.010 0.000 1.046 177 Y CA -0.059 58.049 58.100 0.013 0.000 1.198 177 Y CB 0.637 39.103 38.460 0.011 0.000 1.182 177 Y HN 0.562 nan 8.280 nan 0.000 0.502 178 N N 5.640 124.012 118.700 -0.546 0.000 2.426 178 N HA 0.124 4.856 4.740 -0.014 0.000 0.257 178 N C 0.090 175.262 175.510 -0.564 0.000 1.002 178 N CA -0.187 52.632 53.050 -0.385 0.000 0.942 178 N CB 1.111 39.454 38.487 -0.240 0.000 1.112 178 N HN 0.815 nan 8.380 nan 0.000 0.499 179 K N 1.839 122.103 120.400 -0.227 0.000 2.211 179 K HA -0.068 4.244 4.320 -0.014 0.000 0.203 179 K C 0.292 176.847 176.600 -0.075 0.000 1.050 179 K CA 0.992 57.245 56.287 -0.057 0.000 0.945 179 K CB 0.368 32.919 32.500 0.085 0.000 0.732 179 K HN 0.496 nan 8.250 nan 0.000 0.451 180 D N 0.044 120.388 120.400 -0.092 0.000 2.234 180 D HA -0.082 4.550 4.640 -0.014 0.000 0.205 180 D C 1.879 178.130 176.300 -0.082 0.000 0.962 180 D CA 1.486 55.449 54.000 -0.063 0.000 0.855 180 D CB 0.194 40.965 40.800 -0.049 0.000 0.951 180 D HN 0.373 nan 8.370 nan 0.000 0.500 181 T N -4.390 110.077 114.554 -0.145 0.000 2.969 181 T HA 0.338 4.680 4.350 -0.014 0.000 0.250 181 T C 1.702 176.320 174.700 -0.136 0.000 1.021 181 T CA 0.761 62.788 62.100 -0.120 0.000 1.003 181 T CB 0.854 69.654 68.868 -0.113 0.000 1.040 181 T HN 0.119 nan 8.240 nan 0.000 0.492 182 G N 2.050 110.692 108.800 -0.264 0.000 2.162 182 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.260 182 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.260 182 G C 0.076 174.894 174.900 -0.138 0.000 0.976 182 G CA 0.196 45.185 45.100 -0.186 0.000 0.655 182 G HN 0.758 nan 8.290 nan 0.000 0.533 183 R N -0.935 119.438 120.500 -0.212 0.000 2.787 183 R HA 0.703 5.035 4.340 -0.014 0.000 0.271 183 R C -0.515 175.738 176.300 -0.077 0.000 0.993 183 R CA -0.886 55.170 56.100 -0.073 0.000 0.993 183 R CB 2.244 32.521 30.300 -0.039 0.000 1.155 183 R HN 0.068 nan 8.270 nan 0.000 0.486 184 V N 1.689 121.632 119.914 0.048 0.000 2.483 184 V HA 0.279 4.391 4.120 -0.014 0.000 0.295 184 V C -0.171 175.964 176.094 0.069 0.000 1.035 184 V CA -0.634 61.719 62.300 0.089 0.000 0.896 184 V CB 1.664 33.583 31.823 0.159 0.000 0.986 184 V HN 0.702 nan 8.190 nan 0.000 0.447 185 E N 3.291 123.523 120.200 0.053 0.000 2.212 185 E HA 0.470 4.812 4.350 -0.014 0.000 0.268 185 E C -0.875 175.759 176.600 0.057 0.000 0.902 185 E CA -0.960 55.468 56.400 0.047 0.000 0.779 185 E CB 2.661 32.371 29.700 0.016 0.000 1.172 185 E HN 0.597 nan 8.360 nan 0.000 0.409 186 M N 3.453 123.085 119.600 0.055 0.000 2.108 186 M HA 0.030 4.502 4.480 -0.014 0.000 0.347 186 M C 0.388 176.694 176.300 0.011 0.000 1.326 186 M CA -0.134 55.190 55.300 0.040 0.000 1.126 186 M CB 0.627 33.247 32.600 0.033 0.000 1.606 186 M HN 0.483 nan 8.290 nan 0.000 0.462 187 V N 1.428 121.347 119.914 0.007 0.000 3.650 187 V HA 0.363 4.475 4.120 -0.014 0.000 0.271 187 V C 0.320 176.405 176.094 -0.014 0.000 1.281 187 V CA 0.550 62.848 62.300 -0.004 0.000 1.120 187 V CB -0.681 31.141 31.823 -0.002 0.000 0.856 187 V HN 0.754 nan 8.190 nan 0.000 0.443 188 K N 1.604 121.993 120.400 -0.018 0.000 2.482 188 K HA 0.453 4.765 4.320 -0.014 0.000 0.257 188 K C -0.609 175.964 176.600 -0.045 0.000 0.969 188 K CA -0.635 55.635 56.287 -0.029 0.000 0.842 188 K CB 1.763 34.249 32.500 -0.023 0.000 1.359 188 K HN 0.389 nan 8.250 nan 0.000 0.441 189 N N 0.181 118.845 118.700 -0.060 0.000 2.327 189 N HA -0.084 4.648 4.740 -0.014 0.000 0.257 189 N C 0.670 176.127 175.510 -0.088 0.000 1.281 189 N CA -0.002 52.992 53.050 -0.093 0.000 0.942 189 N CB 0.208 38.625 38.487 -0.117 0.000 1.199 189 N HN 0.663 nan 8.380 nan 0.000 0.532 190 Q N -1.612 118.112 119.800 -0.128 0.000 2.291 190 Q HA -0.030 4.301 4.340 -0.014 0.000 0.205 190 Q C 1.020 177.006 176.000 -0.023 0.000 0.970 190 Q CA 0.894 56.638 55.803 -0.099 0.000 0.876 190 Q CB -0.264 28.377 28.738 -0.163 0.000 0.935 190 Q HN 0.603 nan 8.270 nan 0.000 0.455 191 I N 0.468 121.032 120.570 -0.011 0.000 3.578 191 I HA 0.225 4.387 4.170 -0.014 0.000 0.295 191 I C 0.937 177.058 176.117 0.007 0.000 1.280 191 I CA 1.120 62.438 61.300 0.030 0.000 1.347 191 I CB 0.347 38.383 38.000 0.060 0.000 1.051 191 I HN 0.461 nan 8.210 nan 0.000 0.460 192 G N 0.323 109.115 108.800 -0.013 0.000 2.148 192 G HA2 -0.194 3.758 3.960 -0.014 0.000 0.203 192 G HA3 -0.194 3.758 3.960 -0.014 0.000 0.203 192 G C -0.231 174.659 174.900 -0.017 0.000 0.993 192 G CA -0.037 45.054 45.100 -0.014 0.000 0.661 192 G HN 0.337 nan 8.290 nan 0.000 0.518 193 D N 1.238 121.624 120.400 -0.022 0.000 2.255 193 D HA 0.403 5.035 4.640 -0.014 0.000 0.249 193 D C 0.695 176.979 176.300 -0.027 0.000 1.078 193 D CA -0.140 53.846 54.000 -0.022 0.000 0.896 193 D CB 0.844 41.630 40.800 -0.023 0.000 1.194 193 D HN 0.416 nan 8.370 nan 0.000 0.429 194 E N 1.091 121.278 120.200 -0.022 0.000 2.415 194 E HA 0.090 4.431 4.350 -0.014 0.000 0.263 194 E C -0.066 176.518 176.600 -0.027 0.000 0.995 194 E CA -0.010 56.377 56.400 -0.022 0.000 0.915 194 E CB 0.788 30.478 29.700 -0.017 0.000 0.951 194 E HN 0.253 nan 8.360 nan 0.000 0.449 195 L N 3.845 125.051 121.223 -0.028 0.000 2.371 195 L HA 0.018 4.350 4.340 -0.014 0.000 0.272 195 L C 1.836 178.690 176.870 -0.025 0.000 1.124 195 L CA -0.547 54.274 54.840 -0.031 0.000 0.816 195 L CB 0.569 42.608 42.059 -0.034 0.000 1.129 195 L HN 0.669 nan 8.230 nan 0.000 0.448 196 D N 2.091 122.475 120.400 -0.027 0.000 2.160 196 D HA -0.217 4.414 4.640 -0.014 0.000 0.189 196 D C -0.106 176.182 176.300 -0.021 0.000 1.003 196 D CA 1.621 55.607 54.000 -0.023 0.000 0.846 196 D CB 0.016 40.800 40.800 -0.026 0.000 0.949 196 D HN 0.628 nan 8.370 nan 0.000 0.446 197 E N 1.049 121.235 120.200 -0.022 0.000 2.246 197 E HA 0.449 4.790 4.350 -0.014 0.000 0.266 197 E C -2.655 173.934 176.600 -0.019 0.000 0.880 197 E CA -2.228 54.160 56.400 -0.019 0.000 0.762 197 E CB 2.420 32.109 29.700 -0.018 0.000 1.180 197 E HN 0.023 nan 8.360 nan 0.000 0.416 198 P HA 0.014 nan 4.420 nan 0.000 0.270 198 P C -0.807 176.488 177.300 -0.007 0.000 1.223 198 P CA -0.309 62.785 63.100 -0.010 0.000 0.785 198 P CB 0.582 32.279 31.700 -0.006 0.000 0.923 199 V N 1.794 121.707 119.914 -0.001 0.000 2.370 199 V HA 0.167 4.279 4.120 -0.014 0.000 0.283 199 V C 0.189 176.297 176.094 0.024 0.000 1.023 199 V CA -0.484 61.818 62.300 0.004 0.000 0.857 199 V CB 1.140 32.961 31.823 -0.005 0.000 0.985 199 V HN 0.542 nan 8.190 nan 0.000 0.443 200 D N 3.648 124.063 120.400 0.024 0.000 2.425 200 D HA 0.189 4.821 4.640 -0.014 0.000 0.247 200 D C 0.595 176.936 176.300 0.070 0.000 1.147 200 D CA 0.248 54.272 54.000 0.039 0.000 0.879 200 D CB 0.808 41.625 40.800 0.028 0.000 1.179 200 D HN 0.490 nan 8.370 nan 0.000 0.456 201 L N 3.185 124.470 121.223 0.104 0.000 2.906 201 L HA 0.405 4.736 4.340 -0.014 0.000 0.255 201 L C 1.135 178.102 176.870 0.161 0.000 1.166 201 L CA -0.000 54.943 54.840 0.172 0.000 0.977 201 L CB -0.406 41.818 42.059 0.275 0.000 1.313 201 L HN 0.778 nan 8.230 nan 0.000 0.549 202 G N 0.956 109.818 108.800 0.104 0.000 2.728 202 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.294 202 G HA3 -0.191 3.760 3.960 -0.014 0.000 0.294 202 G C -0.573 174.379 174.900 0.086 0.000 1.342 202 G CA -0.745 44.407 45.100 0.088 0.000 0.866 202 G HN 0.205 nan 8.290 nan 0.000 0.534 203 E N 1.152 121.398 120.200 0.076 0.000 2.343 203 E HA 0.423 4.764 4.350 -0.014 0.000 0.269 203 E C -2.059 174.594 176.600 0.087 0.000 1.047 203 E CA -1.344 55.110 56.400 0.090 0.000 0.874 203 E CB 0.776 30.519 29.700 0.071 0.000 1.033 203 E HN 0.322 nan 8.360 nan 0.000 0.409 204 P HA -0.044 nan 4.420 nan 0.000 0.266 204 P C -0.510 176.810 177.300 0.034 0.000 1.195 204 P CA 0.204 63.334 63.100 0.050 0.000 0.768 204 P CB 0.411 32.135 31.700 0.040 0.000 0.838 205 L N 2.666 123.897 121.223 0.013 0.000 2.485 205 L HA 0.061 4.393 4.340 -0.014 0.000 0.275 205 L C 1.165 178.040 176.870 0.007 0.000 1.207 205 L CA -0.168 54.680 54.840 0.013 0.000 0.855 205 L CB -0.104 41.962 42.059 0.011 0.000 1.114 205 L HN 0.504 nan 8.230 nan 0.000 0.485 206 D N 0.626 121.028 120.400 0.004 0.000 2.377 206 D HA -0.018 4.614 4.640 -0.014 0.000 0.245 206 D C 0.736 177.023 176.300 -0.021 0.000 1.196 206 D CA -0.487 53.510 54.000 -0.006 0.000 0.962 206 D CB 0.628 41.425 40.800 -0.005 0.000 1.127 206 D HN 0.583 nan 8.370 nan 0.000 0.471 207 E N -0.542 119.638 120.200 -0.034 0.000 2.058 207 E HA -0.308 4.034 4.350 -0.014 0.000 0.194 207 E C 1.583 178.127 176.600 -0.093 0.000 0.997 207 E CA 1.362 57.724 56.400 -0.064 0.000 0.801 207 E CB 0.032 29.691 29.700 -0.068 0.000 0.746 207 E HN 0.620 nan 8.360 nan 0.000 0.450 208 E N -0.180 119.978 120.200 -0.069 0.000 2.085 208 E HA -0.169 4.173 4.350 -0.014 0.000 0.194 208 E C 1.849 178.413 176.600 -0.059 0.000 0.994 208 E CA 2.293 58.652 56.400 -0.068 0.000 0.801 208 E CB -0.282 29.391 29.700 -0.045 0.000 0.743 208 E HN 0.180 nan 8.360 nan 0.000 0.453 209 T N 0.791 115.322 114.554 -0.038 0.000 2.812 209 T HA -0.024 4.318 4.350 -0.014 0.000 0.264 209 T C 1.852 176.539 174.700 -0.021 0.000 1.042 209 T CA 1.119 63.205 62.100 -0.024 0.000 1.140 209 T CB -0.246 68.617 68.868 -0.008 0.000 0.870 209 T HN 0.108 nan 8.240 nan 0.000 0.445 210 L N 0.548 121.758 121.223 -0.022 0.000 2.013 210 L HA -0.141 4.191 4.340 -0.014 0.000 0.212 210 L C 2.752 179.603 176.870 -0.031 0.000 1.073 210 L CA 1.048 55.889 54.840 0.001 0.000 0.753 210 L CB -0.644 41.428 42.059 0.022 0.000 0.890 210 L HN 0.236 nan 8.230 nan 0.000 0.432 211 M N -0.761 118.758 119.600 -0.134 0.000 2.149 211 M HA -0.190 4.281 4.480 -0.014 0.000 0.261 211 M C 2.193 178.450 176.300 -0.071 0.000 1.064 211 M CA 1.566 56.762 55.300 -0.173 0.000 1.102 211 M CB -1.095 31.366 32.600 -0.233 0.000 1.369 211 M HN 0.263 nan 8.290 nan 0.000 0.408 212 E N 0.192 120.361 120.200 -0.051 0.000 2.150 212 E HA -0.124 4.218 4.350 -0.014 0.000 0.193 212 E C 1.660 178.243 176.600 -0.027 0.000 0.985 212 E CA 0.935 57.314 56.400 -0.035 0.000 0.814 212 E CB -0.013 29.669 29.700 -0.030 0.000 0.752 212 E HN 0.555 nan 8.360 nan 0.000 0.466 213 K N 0.147 120.541 120.400 -0.009 0.000 2.353 213 K HA 0.077 4.389 4.320 -0.014 0.000 0.195 213 K C 0.864 177.491 176.600 0.046 0.000 1.031 213 K CA -0.046 56.241 56.287 0.000 0.000 1.079 213 K CB 0.733 33.245 32.500 0.020 0.000 0.857 213 K HN -0.113 nan 8.250 nan 0.000 0.535 214 T N 0.836 115.424 114.554 0.056 0.000 2.898 214 T HA 0.031 4.372 4.350 -0.014 0.000 0.301 214 T C 1.119 175.832 174.700 0.021 0.000 1.049 214 T CA 0.116 62.269 62.100 0.088 0.000 1.095 214 T CB 0.962 69.947 68.868 0.196 0.000 0.976 214 T HN 0.294 nan 8.240 nan 0.000 0.539 215 T N 2.331 116.878 114.554 -0.013 0.000 3.085 215 T HA 0.346 4.688 4.350 -0.014 0.000 0.264 215 T C 0.643 175.231 174.700 -0.188 0.000 1.019 215 T CA -0.372 61.658 62.100 -0.116 0.000 0.910 215 T CB -0.222 68.588 68.868 -0.096 0.000 1.059 215 T HN 0.546 nan 8.240 nan 0.000 0.542 216 I N 1.839 122.336 120.570 -0.122 0.000 2.396 216 I HA 0.429 4.591 4.170 -0.014 0.000 0.292 216 I C -0.941 175.125 176.117 -0.086 0.000 0.999 216 I CA -1.447 59.781 61.300 -0.121 0.000 1.310 216 I CB 1.035 38.951 38.000 -0.139 0.000 1.404 216 I HN 0.147 nan 8.210 nan 0.000 0.496 217 Y N 7.085 127.378 120.300 -0.013 0.000 2.304 217 Y HA 0.541 5.085 4.550 -0.010 0.000 0.328 217 Y C 0.124 176.035 175.900 0.018 0.000 1.123 217 Y CA -0.242 57.888 58.100 0.051 0.000 1.218 217 Y CB 0.943 39.464 38.460 0.101 0.000 1.207 217 Y HN 0.450 nan 8.280 nan 0.000 0.495 218 R N 0.735 121.369 120.500 0.224 0.000 2.710 218 R HA 0.270 4.602 4.340 -0.014 0.000 0.270 218 R C 0.022 176.423 176.300 0.168 0.000 1.021 218 R CA -0.805 55.367 56.100 0.120 0.000 0.889 218 R CB 1.741 32.031 30.300 -0.016 0.000 1.243 218 R HN 0.534 nan 8.270 nan 0.000 0.464 219 V N 1.174 121.161 119.914 0.122 0.000 2.594 219 V HA -0.175 3.937 4.120 -0.014 0.000 0.253 219 V C 0.861 177.037 176.094 0.137 0.000 1.069 219 V CA 2.599 64.967 62.300 0.114 0.000 1.082 219 V CB -0.269 31.602 31.823 0.079 0.000 0.680 219 V HN 0.869 nan 8.190 nan 0.000 0.469 220 D N -1.285 119.227 120.400 0.186 0.000 2.342 220 D HA 0.242 4.873 4.640 -0.014 0.000 0.221 220 D C 0.865 177.324 176.300 0.265 0.000 1.101 220 D CA 0.842 54.970 54.000 0.213 0.000 0.837 220 D CB 0.338 41.285 40.800 0.244 0.000 0.938 220 D HN 0.466 nan 8.370 nan 0.000 0.508 221 G N -0.241 108.737 108.800 0.295 0.000 3.359 221 G HA2 0.309 4.261 3.960 -0.014 0.000 0.187 221 G HA3 0.309 4.261 3.960 -0.014 0.000 0.187 221 G C -0.868 174.146 174.900 0.190 0.000 1.294 221 G CA -0.637 44.624 45.100 0.269 0.000 0.769 221 G HN 0.079 nan 8.290 nan 0.000 0.733 222 E N 0.711 121.045 120.200 0.222 0.000 2.113 222 E HA 0.560 4.902 4.350 -0.014 0.000 0.273 222 E C -0.350 176.450 176.600 0.332 0.000 0.924 222 E CA -0.569 55.970 56.400 0.232 0.000 0.764 222 E CB 1.898 31.734 29.700 0.226 0.000 1.104 222 E HN 0.538 nan 8.360 nan 0.000 0.406 223 A N 2.732 125.694 122.820 0.236 0.000 2.354 223 A HA 0.031 4.343 4.320 -0.014 0.000 0.269 223 A C 0.308 177.967 177.584 0.126 0.000 1.109 223 A CA -0.209 51.947 52.037 0.197 0.000 0.800 223 A CB 0.181 19.242 19.000 0.101 0.000 1.045 223 A HN 0.858 nan 8.150 nan 0.000 0.489 224 Y N 2.841 123.012 120.300 -0.214 0.000 2.224 224 Y HA -0.261 4.286 4.550 -0.006 0.000 0.289 224 Y C 2.468 178.167 175.900 -0.335 0.000 1.146 224 Y CA 2.509 60.186 58.100 -0.705 0.000 1.182 224 Y CB -0.153 37.874 38.460 -0.720 0.000 0.983 224 Y HN 0.830 nan 8.280 nan 0.000 0.524 225 R N -0.459 119.900 120.500 -0.236 0.000 2.127 225 R HA -0.150 4.182 4.340 -0.014 0.000 0.238 225 R C 1.146 177.328 176.300 -0.197 0.000 1.134 225 R CA 1.831 57.779 56.100 -0.253 0.000 0.975 225 R CB -0.711 29.518 30.300 -0.118 0.000 0.865 225 R HN 0.256 nan 8.270 nan 0.000 0.447 226 D N 0.806 121.138 120.400 -0.113 0.000 2.347 226 D HA -0.064 4.568 4.640 -0.014 0.000 0.215 226 D C -0.092 176.171 176.300 -0.061 0.000 0.976 226 D CA 0.758 54.721 54.000 -0.061 0.000 0.884 226 D CB -0.173 40.629 40.800 0.004 0.000 0.915 226 D HN 0.193 nan 8.370 nan 0.000 0.526 227 D N 1.034 121.370 120.400 -0.108 0.000 2.619 227 D HA -0.003 4.628 4.640 -0.014 0.000 0.224 227 D C 1.721 177.932 176.300 -0.149 0.000 1.133 227 D CA -0.215 53.755 54.000 -0.049 0.000 1.017 227 D CB 0.426 41.282 40.800 0.093 0.000 1.077 227 D HN -0.096 nan 8.370 nan 0.000 0.503 228 V N 0.523 120.368 119.914 -0.116 0.000 2.515 228 V HA -0.151 3.961 4.120 -0.014 0.000 0.250 228 V C 1.680 177.705 176.094 -0.115 0.000 1.058 228 V CA 1.174 63.391 62.300 -0.138 0.000 1.064 228 V CB -0.503 31.265 31.823 -0.093 0.000 0.675 228 V HN 0.253 nan 8.190 nan 0.000 0.461 229 E N 1.307 121.465 120.200 -0.069 0.000 2.152 229 E HA -0.017 4.325 4.350 -0.014 0.000 0.192 229 E C 2.394 178.951 176.600 -0.071 0.000 0.983 229 E CA 1.165 57.531 56.400 -0.057 0.000 0.818 229 E CB -0.312 29.372 29.700 -0.027 0.000 0.758 229 E HN 0.725 nan 8.360 nan 0.000 0.467 230 A N 1.140 123.925 122.820 -0.058 0.000 1.873 230 A HA -0.127 4.184 4.320 -0.014 0.000 0.215 230 A C 2.522 180.063 177.584 -0.072 0.000 1.186 230 A CA 1.053 53.071 52.037 -0.032 0.000 0.616 230 A CB -0.676 18.430 19.000 0.177 0.000 0.823 230 A HN 0.102 nan 8.150 nan 0.000 0.442 231 V N 0.335 120.097 119.914 -0.254 0.000 2.332 231 V HA -0.309 3.803 4.120 -0.014 0.000 0.248 231 V C 2.548 178.559 176.094 -0.139 0.000 1.055 231 V CA 2.412 64.518 62.300 -0.324 0.000 1.038 231 V CB -0.835 30.698 31.823 -0.485 0.000 0.651 231 V HN 0.821 nan 8.190 nan 0.000 0.450 232 E N 0.085 120.214 120.200 -0.118 0.000 2.070 232 E HA -0.252 4.090 4.350 -0.014 0.000 0.197 232 E C 2.187 178.758 176.600 -0.048 0.000 1.004 232 E CA 1.844 58.200 56.400 -0.073 0.000 0.805 232 E CB -0.079 29.582 29.700 -0.065 0.000 0.744 232 E HN 0.452 nan 8.360 nan 0.000 0.451 233 I N 0.593 121.129 120.570 -0.056 0.000 2.315 233 I HA -0.202 3.959 4.170 -0.014 0.000 0.248 233 I C 2.468 178.575 176.117 -0.017 0.000 1.117 233 I CA 1.058 62.328 61.300 -0.049 0.000 1.404 233 I CB -0.935 37.009 38.000 -0.093 0.000 1.071 233 I HN 0.361 nan 8.210 nan 0.000 0.419 234 M N 0.868 120.471 119.600 0.005 0.000 2.132 234 M HA -0.195 4.277 4.480 -0.014 0.000 0.263 234 M C 2.253 178.584 176.300 0.052 0.000 1.065 234 M CA 1.768 57.098 55.300 0.050 0.000 1.122 234 M CB -0.484 32.188 32.600 0.120 0.000 1.365 234 M HN 0.175 nan 8.290 nan 0.000 0.411 235 Q N -0.767 119.049 119.800 0.027 0.000 2.135 235 Q HA -0.235 4.097 4.340 -0.014 0.000 0.204 235 Q C 2.254 178.297 176.000 0.070 0.000 0.981 235 Q CA 1.816 57.645 55.803 0.042 0.000 0.856 235 Q CB -0.457 28.280 28.738 -0.002 0.000 0.902 235 Q HN 0.580 nan 8.270 nan 0.000 0.425 236 R N 0.922 121.441 120.500 0.032 0.000 2.081 236 R HA -0.150 4.182 4.340 -0.014 0.000 0.235 236 R C 2.081 178.399 176.300 0.031 0.000 1.131 236 R CA 1.275 57.388 56.100 0.023 0.000 0.960 236 R CB -0.209 30.091 30.300 -0.000 0.000 0.856 236 R HN 0.225 nan 8.270 nan 0.000 0.436 237 I N -0.022 120.570 120.570 0.038 0.000 2.226 237 I HA -0.269 3.893 4.170 -0.014 0.000 0.245 237 I C 2.432 178.580 176.117 0.053 0.000 1.100 237 I CA 1.593 62.914 61.300 0.035 0.000 1.374 237 I CB -0.483 37.537 38.000 0.034 0.000 1.057 237 I HN 0.346 nan 8.210 nan 0.000 0.413 238 H N 0.837 119.906 119.070 -0.002 0.000 2.289 238 H HA -0.193 4.355 4.556 -0.015 0.000 0.296 238 H C 2.165 177.493 175.328 0.001 0.000 1.091 238 H CA 2.455 58.503 56.048 -0.000 0.000 1.274 238 H CB -0.318 29.443 29.762 -0.001 0.000 1.364 238 H HN 0.051 nan 8.280 nan 0.000 0.490 239 V N 0.599 120.501 119.914 -0.020 0.000 2.287 239 V HA -0.264 3.848 4.120 -0.014 0.000 0.248 239 V C 2.767 178.816 176.094 -0.075 0.000 1.053 239 V CA 1.991 64.252 62.300 -0.064 0.000 1.027 239 V CB -0.652 31.180 31.823 0.015 0.000 0.646 239 V HN 0.414 nan 8.190 nan 0.000 0.447 240 L N -0.828 120.371 121.223 -0.040 0.000 2.093 240 L HA -0.120 4.212 4.340 -0.014 0.000 0.208 240 L C 2.776 179.623 176.870 -0.039 0.000 1.085 240 L CA 1.403 56.227 54.840 -0.028 0.000 0.755 240 L CB -0.581 41.470 42.059 -0.013 0.000 0.904 240 L HN 0.237 nan 8.230 nan 0.000 0.435 241 R N -0.406 120.058 120.500 -0.060 0.000 2.081 241 R HA -0.111 4.221 4.340 -0.014 0.000 0.235 241 R C 2.547 178.799 176.300 -0.080 0.000 1.131 241 R CA 1.584 57.647 56.100 -0.061 0.000 0.960 241 R CB -0.313 29.948 30.300 -0.064 0.000 0.856 241 R HN 0.267 nan 8.270 nan 0.000 0.436 242 S N 1.130 116.736 115.700 -0.157 0.000 2.348 242 S HA -0.199 4.262 4.470 -0.014 0.000 0.221 242 S C 1.913 176.495 174.600 -0.030 0.000 1.033 242 S CA 1.282 59.395 58.200 -0.145 0.000 1.010 242 S CB -0.208 62.842 63.200 -0.250 0.000 0.891 242 S HN 0.376 nan 8.310 nan 0.000 0.442 243 Q N 0.406 120.197 119.800 -0.014 0.000 2.084 243 Q HA -0.072 4.259 4.340 -0.014 0.000 0.202 243 Q C 2.521 178.571 176.000 0.083 0.000 0.978 243 Q CA 1.331 57.174 55.803 0.067 0.000 0.844 243 Q CB -0.563 28.201 28.738 0.043 0.000 0.898 243 Q HN 0.639 nan 8.270 nan 0.000 0.426 244 G N 0.330 109.148 108.800 0.030 0.000 2.422 244 G HA2 -0.205 3.746 3.960 -0.014 0.000 0.218 244 G HA3 -0.205 3.746 3.960 -0.014 0.000 0.218 244 G C 1.334 176.248 174.900 0.024 0.000 1.146 244 G CA 0.738 45.848 45.100 0.017 0.000 0.769 244 G HN 0.477 nan 8.290 nan 0.000 0.547 245 G N -0.005 108.818 108.800 0.039 0.000 2.443 245 G HA2 -0.095 3.856 3.960 -0.014 0.000 0.219 245 G HA3 -0.095 3.856 3.960 -0.014 0.000 0.219 245 G C 1.493 176.455 174.900 0.104 0.000 1.131 245 G CA 0.838 45.968 45.100 0.050 0.000 0.775 245 G HN 0.366 nan 8.290 nan 0.000 0.547 246 F N 2.394 122.327 119.950 -0.028 0.000 2.147 246 F HA 0.192 4.711 4.527 -0.013 0.000 0.291 246 F C 0.688 176.477 175.800 -0.018 0.000 1.093 246 F CA 0.813 58.800 58.000 -0.022 0.000 1.263 246 F CB 0.006 38.991 39.000 -0.024 0.000 1.036 246 F HN 0.329 nan 8.300 nan 0.000 0.481 247 N N -0.610 117.971 118.700 -0.199 0.000 2.494 247 N HA 0.293 5.025 4.740 -0.014 0.000 0.270 247 N C -1.581 173.870 175.510 -0.099 0.000 1.285 247 N CA -0.750 52.140 53.050 -0.267 0.000 0.812 247 N CB 1.176 39.408 38.487 -0.425 0.000 1.557 247 N HN 0.236 nan 8.380 nan 0.000 0.487 248 L N 0.000 121.168 121.223 -0.091 0.000 2.949 248 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 248 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 248 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502