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 1hbn_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 0.000 177.312 177.584 -0.454 0.000 1.274 2 A CA 0.000 51.789 52.037 -0.414 0.000 0.836 2 A CB 0.000 18.575 19.000 -0.709 0.000 0.831 3 Q N -0.266 119.286 119.800 -0.413 0.000 2.316 3 Q HA 0.346 4.678 4.340 -0.014 0.000 0.235 3 Q C 0.586 176.569 176.000 -0.029 0.000 0.863 3 Q CA 0.956 56.666 55.803 -0.155 0.000 0.939 3 Q CB 0.053 28.753 28.738 -0.063 0.000 1.108 3 Q HN 1.136 nan 8.270 nan 0.000 0.522 4 Y N -1.409 118.935 120.300 0.074 0.000 2.740 4 Y HA -0.398 4.143 4.550 -0.014 0.000 0.482 4 Y C -0.054 175.966 175.900 0.200 0.000 1.156 4 Y CA 1.832 60.003 58.100 0.119 0.000 2.839 4 Y CB -1.230 37.298 38.460 0.114 0.000 0.979 4 Y HN 0.422 nan 8.280 nan 0.000 0.561 5 Y N 1.767 122.171 120.300 0.174 0.000 2.474 5 Y HA 0.519 5.061 4.550 -0.013 0.000 0.326 5 Y C -2.763 173.199 175.900 0.105 0.000 1.160 5 Y CA -2.425 55.754 58.100 0.131 0.000 1.056 5 Y CB 1.750 40.291 38.460 0.136 0.000 1.330 5 Y HN -0.183 nan 8.280 nan 0.000 0.447 6 P HA 0.692 nan 4.420 nan 0.000 0.278 6 P C -0.459 176.824 177.300 -0.027 0.000 1.258 6 P CA 0.136 63.136 63.100 -0.167 0.000 0.811 6 P CB 1.863 33.428 31.700 -0.225 0.000 1.063 7 G N -0.447 108.385 108.800 0.054 0.000 2.362 7 G HA2 0.175 4.127 3.960 -0.014 0.000 0.656 7 G HA3 0.175 4.127 3.960 -0.014 0.000 0.656 7 G C -0.101 174.875 174.900 0.126 0.000 1.376 7 G CA -0.009 45.171 45.100 0.132 0.000 0.971 7 G HN 0.707 nan 8.290 nan 0.000 0.636 8 T N -2.624 112.002 114.554 0.120 0.000 3.145 8 T HA 0.517 4.858 4.350 -0.014 0.000 0.281 8 T C 1.051 175.809 174.700 0.097 0.000 1.003 8 T CA 1.110 63.262 62.100 0.087 0.000 0.901 8 T CB 0.012 68.913 68.868 0.055 0.000 1.112 8 T HN 1.601 nan 8.240 nan 0.000 0.535 9 T N -0.383 114.258 114.554 0.145 0.000 2.881 9 T HA 0.450 4.792 4.350 -0.014 0.000 0.278 9 T C 1.137 175.880 174.700 0.072 0.000 0.982 9 T CA -0.909 61.270 62.100 0.132 0.000 0.989 9 T CB 1.664 70.676 68.868 0.241 0.000 1.058 9 T HN 0.009 nan 8.240 nan 0.000 0.529 10 K N -0.000 120.422 120.400 0.037 0.000 2.097 10 K HA -0.060 4.252 4.320 -0.014 0.000 0.206 10 K C 2.245 178.816 176.600 -0.049 0.000 1.049 10 K CA 0.934 57.215 56.287 -0.010 0.000 0.933 10 K CB -0.638 31.852 32.500 -0.017 0.000 0.717 10 K HN 0.365 nan 8.250 nan 0.000 0.442 11 V N 1.712 121.575 119.914 -0.085 0.000 2.255 11 V HA -0.308 3.804 4.120 -0.014 0.000 0.247 11 V C 2.458 178.450 176.094 -0.170 0.000 1.051 11 V CA 2.193 64.352 62.300 -0.235 0.000 1.018 11 V CB -0.772 30.669 31.823 -0.637 0.000 0.641 11 V HN 0.381 nan 8.190 nan 0.000 0.445 12 A N -0.697 122.117 122.820 -0.011 0.000 1.902 12 A HA -0.304 4.008 4.320 -0.014 0.000 0.217 12 A C 2.169 179.799 177.584 0.076 0.000 1.181 12 A CA 2.218 54.345 52.037 0.150 0.000 0.623 12 A CB -0.576 18.621 19.000 0.328 0.000 0.818 12 A HN 0.546 nan 8.150 nan 0.000 0.443 13 Q N 0.450 120.262 119.800 0.020 0.000 2.119 13 Q HA -0.137 4.194 4.340 -0.014 0.000 0.201 13 Q C 1.693 177.606 176.000 -0.145 0.000 0.972 13 Q CA 2.025 57.805 55.803 -0.039 0.000 0.847 13 Q CB -0.368 28.342 28.738 -0.047 0.000 0.903 13 Q HN 0.665 nan 8.270 nan 0.000 0.433 14 N N -0.042 118.562 118.700 -0.160 0.000 2.188 14 N HA -0.104 4.628 4.740 -0.014 0.000 0.184 14 N C 1.584 176.998 175.510 -0.160 0.000 1.018 14 N CA 1.137 54.045 53.050 -0.237 0.000 0.858 14 N CB -0.195 38.203 38.487 -0.149 0.000 0.989 14 N HN 0.292 nan 8.380 nan 0.000 0.426 15 R N 0.798 121.233 120.500 -0.107 0.000 2.081 15 R HA 0.046 4.377 4.340 -0.014 0.000 0.235 15 R C 2.261 178.501 176.300 -0.101 0.000 1.131 15 R CA 0.970 57.004 56.100 -0.110 0.000 0.960 15 R CB -0.121 29.988 30.300 -0.319 0.000 0.856 15 R HN 0.257 nan 8.270 nan 0.000 0.436 16 R N 0.367 120.824 120.500 -0.072 0.000 2.073 16 R HA -0.076 4.256 4.340 -0.014 0.000 0.234 16 R C 1.971 178.096 176.300 -0.292 0.000 1.134 16 R CA 1.422 57.478 56.100 -0.072 0.000 0.952 16 R CB -0.330 30.003 30.300 0.056 0.000 0.850 16 R HN 0.235 nan 8.270 nan 0.000 0.433 17 N N 0.391 118.836 118.700 -0.425 0.000 2.120 17 N HA -0.132 4.600 4.740 -0.014 0.000 0.188 17 N C 1.618 176.750 175.510 -0.630 0.000 1.024 17 N CA 1.288 53.863 53.050 -0.791 0.000 0.852 17 N CB -0.370 37.231 38.487 -1.478 0.000 1.003 17 N HN 0.154 nan 8.380 nan 0.000 0.424 18 F N 0.474 120.155 119.950 -0.448 0.000 2.171 18 F HA -0.165 4.354 4.527 -0.014 0.000 0.300 18 F C 2.371 178.028 175.800 -0.238 0.000 1.090 18 F CA 0.599 58.400 58.000 -0.333 0.000 1.293 18 F CB -0.104 38.691 39.000 -0.342 0.000 1.013 18 F HN 0.068 nan 8.300 nan 0.000 0.486 19 C N -0.696 118.505 119.300 -0.165 0.000 2.468 19 C HA -0.018 4.433 4.460 -0.014 0.000 0.277 19 C C 1.122 175.790 174.990 -0.537 0.000 1.400 19 C CA -0.096 58.736 59.018 -0.309 0.000 1.770 19 C CB -1.349 26.135 27.740 -0.427 0.000 1.905 19 C HN 0.231 nan 8.230 nan 0.000 0.519 20 N N 1.398 119.733 118.700 -0.608 0.000 2.401 20 N HA 0.130 4.862 4.740 -0.014 0.000 0.255 20 N C -1.791 173.673 175.510 -0.077 0.000 1.110 20 N CA -1.789 50.999 53.050 -0.436 0.000 0.949 20 N CB 1.091 39.425 38.487 -0.254 0.000 1.110 20 N HN 0.142 nan 8.380 nan 0.000 0.490 21 P HA -0.032 nan 4.420 nan 0.000 0.226 21 P C 0.205 177.535 177.300 0.050 0.000 1.153 21 P CA 1.046 64.163 63.100 0.027 0.000 0.777 21 P CB 0.350 32.069 31.700 0.032 0.000 0.794 22 E N -2.079 118.165 120.200 0.073 0.000 2.435 22 E HA -0.077 4.265 4.350 -0.014 0.000 0.195 22 E C 0.143 176.782 176.600 0.064 0.000 1.029 22 E CA -0.141 56.298 56.400 0.064 0.000 0.865 22 E CB -0.224 29.524 29.700 0.079 0.000 0.833 22 E HN 0.298 nan 8.360 nan 0.000 0.510 23 Y N 2.470 122.741 120.300 -0.047 0.000 2.393 23 Y HA 0.041 4.584 4.550 -0.012 0.000 0.338 23 Y C 0.086 175.943 175.900 -0.072 0.000 1.029 23 Y CA -0.573 57.482 58.100 -0.076 0.000 1.239 23 Y CB 0.473 38.853 38.460 -0.133 0.000 1.170 23 Y HN -0.179 nan 8.280 nan 0.000 0.515 24 E N 7.317 127.138 120.200 -0.633 0.000 2.104 24 E HA 0.158 4.500 4.350 -0.014 0.000 0.278 24 E C -0.788 175.373 176.600 -0.733 0.000 1.127 24 E CA -0.394 55.707 56.400 -0.498 0.000 0.897 24 E CB 0.252 29.747 29.700 -0.341 0.000 1.043 24 E HN 0.771 nan 8.360 nan 0.000 0.410 25 L N 4.221 125.248 121.223 -0.326 0.000 2.540 25 L HA -0.029 4.303 4.340 -0.014 0.000 0.276 25 L C 0.902 177.692 176.870 -0.132 0.000 1.212 25 L CA 0.574 55.331 54.840 -0.138 0.000 0.893 25 L CB 0.165 42.268 42.059 0.073 0.000 1.138 25 L HN 0.620 nan 8.230 nan 0.000 0.491 26 E N 4.278 124.421 120.200 -0.094 0.000 2.299 26 E HA 0.012 4.354 4.350 -0.014 0.000 0.272 26 E C -0.283 176.326 176.600 0.014 0.000 1.043 26 E CA -0.419 55.949 56.400 -0.053 0.000 0.895 26 E CB 0.647 30.329 29.700 -0.029 0.000 1.011 26 E HN 0.333 nan 8.360 nan 0.000 0.432 27 K N 5.038 125.446 120.400 0.013 0.000 2.312 27 K HA 0.121 4.432 4.320 -0.014 0.000 0.287 27 K C 0.339 176.967 176.600 0.048 0.000 1.062 27 K CA -0.178 56.136 56.287 0.045 0.000 0.934 27 K CB 0.522 33.042 32.500 0.034 0.000 1.027 27 K HN 0.646 nan 8.250 nan 0.000 0.478 28 L N 4.480 125.749 121.223 0.076 0.000 2.609 28 L HA 0.209 4.541 4.340 -0.014 0.000 0.230 28 L C 0.508 177.425 176.870 0.078 0.000 1.087 28 L CA -0.210 54.676 54.840 0.076 0.000 0.874 28 L CB 0.107 42.225 42.059 0.099 0.000 1.114 28 L HN 0.664 nan 8.230 nan 0.000 0.488 29 R N -0.317 120.234 120.500 0.085 0.000 2.692 29 R HA 0.519 4.850 4.340 -0.014 0.000 0.269 29 R C -1.415 174.923 176.300 0.063 0.000 1.030 29 R CA -0.794 55.354 56.100 0.079 0.000 0.882 29 R CB 1.752 32.118 30.300 0.110 0.000 1.250 29 R HN -0.249 nan 8.270 nan 0.000 0.465 30 E N 2.201 122.430 120.200 0.048 0.000 2.166 30 E HA 0.512 4.853 4.350 -0.014 0.000 0.275 30 E C -1.214 175.403 176.600 0.029 0.000 0.941 30 E CA -0.647 55.773 56.400 0.033 0.000 0.784 30 E CB 1.300 31.015 29.700 0.024 0.000 1.115 30 E HN 0.553 nan 8.360 nan 0.000 0.399 31 I N 3.241 123.823 120.570 0.019 0.000 2.545 31 I HA 0.297 4.459 4.170 -0.014 0.000 0.292 31 I C -0.029 176.086 176.117 -0.003 0.000 1.040 31 I CA -1.071 60.233 61.300 0.006 0.000 1.068 31 I CB 2.074 40.072 38.000 -0.004 0.000 1.251 31 I HN 0.606 nan 8.210 nan 0.000 0.424 32 S N 2.550 118.246 115.700 -0.008 0.000 2.593 32 S HA 0.118 4.580 4.470 -0.014 0.000 0.269 32 S C 0.571 175.159 174.600 -0.020 0.000 1.334 32 S CA -0.497 57.696 58.200 -0.012 0.000 1.015 32 S CB 1.118 64.310 63.200 -0.014 0.000 0.912 32 S HN 0.581 nan 8.310 nan 0.000 0.541 33 D N 1.013 121.403 120.400 -0.018 0.000 2.133 33 D HA -0.166 4.465 4.640 -0.014 0.000 0.195 33 D C 1.748 178.028 176.300 -0.033 0.000 0.997 33 D CA 1.887 55.875 54.000 -0.021 0.000 0.840 33 D CB -0.415 40.376 40.800 -0.014 0.000 0.947 33 D HN 0.910 nan 8.370 nan 0.000 0.452 34 E N 0.420 120.600 120.200 -0.034 0.000 2.110 34 E HA -0.194 4.148 4.350 -0.014 0.000 0.193 34 E C 1.164 177.733 176.600 -0.051 0.000 0.988 34 E CA 1.171 57.545 56.400 -0.044 0.000 0.804 34 E CB 0.146 29.822 29.700 -0.040 0.000 0.745 34 E HN 0.084 nan 8.360 nan 0.000 0.458 35 D N -0.034 120.340 120.400 -0.044 0.000 2.178 35 D HA -0.111 4.521 4.640 -0.014 0.000 0.202 35 D C 2.031 178.291 176.300 -0.068 0.000 0.974 35 D CA 0.723 54.693 54.000 -0.050 0.000 0.841 35 D CB -0.015 40.763 40.800 -0.036 0.000 0.953 35 D HN 0.104 nan 8.370 nan 0.000 0.478 36 V N 0.581 120.456 119.914 -0.066 0.000 2.295 36 V HA -0.214 3.898 4.120 -0.014 0.000 0.246 36 V C 2.653 178.685 176.094 -0.103 0.000 1.049 36 V CA 1.054 63.303 62.300 -0.084 0.000 1.024 36 V CB -0.499 31.283 31.823 -0.067 0.000 0.648 36 V HN 0.064 nan 8.190 nan 0.000 0.447 37 V N -0.177 119.686 119.914 -0.085 0.000 2.332 37 V HA -0.323 3.789 4.120 -0.014 0.000 0.248 37 V C 2.430 178.446 176.094 -0.130 0.000 1.055 37 V CA 2.208 64.450 62.300 -0.098 0.000 1.038 37 V CB -0.788 30.985 31.823 -0.082 0.000 0.651 37 V HN 0.549 nan 8.190 nan 0.000 0.450 38 K N -0.264 120.070 120.400 -0.110 0.000 2.057 38 K HA -0.105 4.207 4.320 -0.014 0.000 0.207 38 K C 2.046 178.561 176.600 -0.142 0.000 1.049 38 K CA 1.609 57.829 56.287 -0.113 0.000 0.931 38 K CB -0.311 32.140 32.500 -0.082 0.000 0.714 38 K HN 0.390 nan 8.250 nan 0.000 0.440 39 I N 1.063 121.544 120.570 -0.148 0.000 2.226 39 I HA -0.286 3.876 4.170 -0.014 0.000 0.245 39 I C 2.155 178.115 176.117 -0.262 0.000 1.100 39 I CA 1.119 62.314 61.300 -0.175 0.000 1.374 39 I CB -0.188 37.713 38.000 -0.165 0.000 1.057 39 I HN 0.129 nan 8.210 nan 0.000 0.413 40 L N 0.337 121.371 121.223 -0.316 0.000 2.017 40 L HA -0.121 4.211 4.340 -0.014 0.000 0.208 40 L C 1.825 178.244 176.870 -0.752 0.000 1.073 40 L CA 1.421 55.937 54.840 -0.541 0.000 0.745 40 L CB -0.892 40.900 42.059 -0.446 0.000 0.894 40 L HN 0.525 nan 8.230 nan 0.000 0.432 41 G N -1.526 106.985 108.800 -0.482 0.000 2.143 41 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.248 41 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.248 41 G C 0.572 175.288 174.900 -0.306 0.000 0.991 41 G CA 0.474 45.365 45.100 -0.348 0.000 0.689 41 G HN 0.445 nan 8.290 nan 0.000 0.522 42 H N -0.096 118.914 119.070 -0.099 0.000 2.525 42 H HA 0.161 4.709 4.556 -0.014 0.000 0.275 42 H C 1.699 176.995 175.328 -0.054 0.000 0.984 42 H CA 1.479 57.487 56.048 -0.068 0.000 1.264 42 H CB 0.470 30.188 29.762 -0.074 0.000 1.432 42 H HN 0.882 nan 8.280 nan 0.000 0.549 43 R N -0.545 119.963 120.500 0.014 0.000 2.734 43 R HA 0.694 5.025 4.340 -0.014 0.000 0.271 43 R C -1.248 175.009 176.300 -0.072 0.000 1.021 43 R CA -0.856 55.224 56.100 -0.033 0.000 0.893 43 R CB 1.400 31.662 30.300 -0.064 0.000 1.244 43 R HN -0.037 nan 8.270 nan 0.000 0.464 44 A N 1.722 124.496 122.820 -0.076 0.000 2.340 44 A HA 0.544 4.856 4.320 -0.014 0.000 0.268 44 A C -2.230 175.294 177.584 -0.099 0.000 1.100 44 A CA -1.797 50.193 52.037 -0.079 0.000 0.803 44 A CB -0.050 18.912 19.000 -0.064 0.000 1.043 44 A HN 0.550 nan 8.150 nan 0.000 0.488 45 P HA 0.228 nan 4.420 nan 0.000 0.262 45 P C 0.995 178.241 177.300 -0.090 0.000 1.182 45 P CA 1.905 64.949 63.100 -0.093 0.000 0.761 45 P CB 0.547 32.204 31.700 -0.071 0.000 0.795 46 G N 1.597 110.332 108.800 -0.108 0.000 2.199 46 G HA2 -0.260 3.692 3.960 -0.014 0.000 0.254 46 G HA3 -0.260 3.692 3.960 -0.014 0.000 0.254 46 G C 0.145 174.979 174.900 -0.110 0.000 0.982 46 G CA -0.011 45.032 45.100 -0.095 0.000 0.632 46 G HN 0.652 nan 8.290 nan 0.000 0.529 47 E N 1.191 121.308 120.200 -0.138 0.000 2.283 47 E HA 0.440 4.782 4.350 -0.014 0.000 0.278 47 E C 0.310 176.789 176.600 -0.202 0.000 1.027 47 E CA -0.534 55.786 56.400 -0.134 0.000 0.843 47 E CB 0.454 30.087 29.700 -0.111 0.000 1.062 47 E HN 0.493 nan 8.360 nan 0.000 0.401 48 E N 2.483 122.596 120.200 -0.144 0.000 2.437 48 E HA -0.054 4.288 4.350 -0.014 0.000 0.263 48 E C -0.839 175.669 176.600 -0.154 0.000 1.030 48 E CA 0.333 56.651 56.400 -0.137 0.000 0.934 48 E CB 0.348 30.025 29.700 -0.039 0.000 0.943 48 E HN 0.410 nan 8.360 nan 0.000 0.444 49 Y N 2.241 122.525 120.300 -0.027 0.000 2.632 49 Y HA 0.047 4.588 4.550 -0.014 0.000 0.329 49 Y C -1.654 174.224 175.900 -0.038 0.000 1.174 49 Y CA -1.607 56.473 58.100 -0.034 0.000 1.469 49 Y CB -0.204 38.231 38.460 -0.042 0.000 1.242 49 Y HN 0.375 nan 8.280 nan 0.000 0.540 50 P HA 0.114 nan 4.420 nan 0.000 0.270 50 P C -0.865 176.449 177.300 0.023 0.000 1.223 50 P CA -0.131 62.995 63.100 0.042 0.000 0.785 50 P CB 0.794 32.508 31.700 0.023 0.000 0.923 51 S N -0.265 115.427 115.700 -0.014 0.000 2.536 51 S HA 0.350 4.812 4.470 -0.014 0.000 0.298 51 S C 0.904 175.459 174.600 -0.074 0.000 1.083 51 S CA -0.642 57.517 58.200 -0.069 0.000 0.995 51 S CB 1.605 64.768 63.200 -0.062 0.000 1.058 51 S HN 0.371 nan 8.310 nan 0.000 0.488 52 V N -0.665 119.162 119.914 -0.145 0.000 3.523 52 V HA 0.385 4.497 4.120 -0.014 0.000 0.255 52 V C 0.068 176.153 176.094 -0.015 0.000 1.226 52 V CA 0.592 62.846 62.300 -0.078 0.000 1.092 52 V CB -1.056 30.732 31.823 -0.058 0.000 0.817 52 V HN 0.988 nan 8.190 nan 0.000 0.458 53 H N -2.521 116.547 119.070 -0.003 0.000 2.990 53 H HA 0.843 5.391 4.556 -0.014 0.000 0.336 53 H C -3.459 171.868 175.328 -0.003 0.000 1.306 53 H CA -2.447 53.599 56.048 -0.003 0.000 1.118 53 H CB 0.222 29.981 29.762 -0.005 0.000 1.856 53 H HN -0.110 nan 8.280 nan 0.000 0.538 54 P HA 0.181 nan 4.420 nan 0.000 0.270 54 P C -2.554 174.860 177.300 0.190 0.000 1.223 54 P CA -1.022 62.160 63.100 0.138 0.000 0.785 54 P CB -0.190 31.566 31.700 0.093 0.000 0.923 55 P HA -0.005 nan 4.420 nan 0.000 0.265 55 P C 0.919 178.275 177.300 0.093 0.000 1.187 55 P CA 0.443 63.590 63.100 0.079 0.000 0.766 55 P CB 0.222 31.944 31.700 0.036 0.000 0.820 56 L N 1.813 123.090 121.223 0.090 0.000 2.079 56 L HA -0.205 4.127 4.340 -0.014 0.000 0.210 56 L C 2.132 179.017 176.870 0.024 0.000 1.081 56 L CA 1.560 56.429 54.840 0.048 0.000 0.752 56 L CB -0.769 41.312 42.059 0.038 0.000 0.896 56 L HN 0.464 nan 8.230 nan 0.000 0.433 57 E N 0.490 120.704 120.200 0.023 0.000 2.209 57 E HA -0.227 4.115 4.350 -0.014 0.000 0.196 57 E C 1.722 178.331 176.600 0.014 0.000 0.993 57 E CA 1.190 57.599 56.400 0.015 0.000 0.819 57 E CB -0.072 29.636 29.700 0.014 0.000 0.745 57 E HN 0.635 nan 8.360 nan 0.000 0.477 58 E N -0.496 119.717 120.200 0.020 0.000 2.479 58 E HA 0.103 4.445 4.350 -0.014 0.000 0.193 58 E C 0.564 177.172 176.600 0.014 0.000 1.049 58 E CA -0.037 56.374 56.400 0.018 0.000 0.870 58 E CB 0.335 30.049 29.700 0.024 0.000 0.944 58 E HN 0.167 nan 8.360 nan 0.000 0.492 59 M N 0.714 120.320 119.600 0.009 0.000 2.537 59 M HA 0.181 4.653 4.480 -0.014 0.000 0.324 59 M C -0.192 176.103 176.300 -0.008 0.000 1.187 59 M CA -0.654 54.644 55.300 -0.003 0.000 0.993 59 M CB 1.498 34.086 32.600 -0.019 0.000 1.666 59 M HN -0.210 nan 8.290 nan 0.000 0.461 60 D N 2.700 123.094 120.400 -0.011 0.000 2.422 60 D HA 0.116 4.748 4.640 -0.014 0.000 0.227 60 D C -0.704 175.586 176.300 -0.017 0.000 1.190 60 D CA 0.156 54.150 54.000 -0.011 0.000 0.905 60 D CB 0.553 41.348 40.800 -0.008 0.000 1.034 60 D HN 0.531 nan 8.370 nan 0.000 0.507 61 E N 3.158 123.347 120.200 -0.018 0.000 2.373 61 E HA 0.219 4.560 4.350 -0.014 0.000 0.263 61 E C -1.825 174.764 176.600 -0.017 0.000 1.073 61 E CA -1.557 54.828 56.400 -0.024 0.000 0.894 61 E CB 0.707 30.392 29.700 -0.025 0.000 1.008 61 E HN 0.406 nan 8.360 nan 0.000 0.420 62 P HA -0.045 nan 4.420 nan 0.000 0.267 62 P C -0.703 176.591 177.300 -0.010 0.000 1.200 62 P CA 0.276 63.368 63.100 -0.013 0.000 0.772 62 P CB 0.458 32.150 31.700 -0.014 0.000 0.855 63 E N 1.392 121.588 120.200 -0.007 0.000 2.328 63 E HA 0.099 4.441 4.350 -0.014 0.000 0.265 63 E C -0.436 176.161 176.600 -0.004 0.000 1.057 63 E CA 0.489 56.887 56.400 -0.005 0.000 0.916 63 E CB 0.075 29.773 29.700 -0.003 0.000 0.993 63 E HN 0.326 nan 8.360 nan 0.000 0.446 64 D N 2.645 123.043 120.400 -0.003 0.000 2.548 64 D HA 0.152 4.783 4.640 -0.014 0.000 0.214 64 D C 0.082 176.382 176.300 -0.001 0.000 1.345 64 D CA -0.337 53.661 54.000 -0.003 0.000 0.945 64 D CB 1.058 41.855 40.800 -0.005 0.000 1.499 64 D HN 0.328 nan 8.370 nan 0.000 0.579 65 A N 4.279 127.099 122.820 0.001 0.000 1.978 65 A HA -0.125 4.187 4.320 -0.014 0.000 0.220 65 A C 2.001 179.587 177.584 0.003 0.000 1.170 65 A CA 0.957 52.996 52.037 0.002 0.000 0.636 65 A CB -0.349 18.652 19.000 0.003 0.000 0.810 65 A HN 0.659 nan 8.150 nan 0.000 0.448 66 I N -0.310 120.262 120.570 0.003 0.000 2.226 66 I HA -0.195 3.967 4.170 -0.014 0.000 0.245 66 I C 2.495 178.615 176.117 0.005 0.000 1.100 66 I CA 1.371 62.673 61.300 0.005 0.000 1.374 66 I CB -1.410 36.593 38.000 0.005 0.000 1.057 66 I HN 0.361 nan 8.210 nan 0.000 0.413 67 R N 0.771 121.272 120.500 0.002 0.000 2.091 67 R HA -0.181 4.151 4.340 -0.014 0.000 0.238 67 R C 2.159 178.460 176.300 0.003 0.000 1.136 67 R CA 1.425 57.525 56.100 0.000 0.000 0.959 67 R CB -0.225 30.073 30.300 -0.004 0.000 0.856 67 R HN 0.490 nan 8.270 nan 0.000 0.437 68 E N -0.002 120.200 120.200 0.003 0.000 2.150 68 E HA -0.143 4.199 4.350 -0.014 0.000 0.193 68 E C 1.872 178.475 176.600 0.006 0.000 0.985 68 E CA 1.115 57.517 56.400 0.004 0.000 0.814 68 E CB 0.056 29.758 29.700 0.003 0.000 0.752 68 E HN 0.340 nan 8.360 nan 0.000 0.466 69 M N 0.216 119.820 119.600 0.007 0.000 2.476 69 M HA 0.035 4.507 4.480 -0.014 0.000 0.262 69 M C 0.123 176.430 176.300 0.012 0.000 1.111 69 M CA 0.384 55.690 55.300 0.009 0.000 1.127 69 M CB 0.921 33.526 32.600 0.010 0.000 1.376 69 M HN -0.171 nan 8.290 nan 0.000 0.465 70 V N 1.689 121.610 119.914 0.012 0.000 2.311 70 V HA 0.156 4.268 4.120 -0.014 0.000 0.275 70 V C -0.253 175.850 176.094 0.014 0.000 1.022 70 V CA -0.718 61.591 62.300 0.015 0.000 0.830 70 V CB 0.915 32.747 31.823 0.016 0.000 1.012 70 V HN 0.149 nan 8.190 nan 0.000 0.452 71 E N 7.929 128.138 120.200 0.015 0.000 2.299 71 E HA 0.271 4.613 4.350 -0.014 0.000 0.272 71 E C -2.368 174.241 176.600 0.014 0.000 1.043 71 E CA -1.194 55.214 56.400 0.014 0.000 0.895 71 E CB 0.749 30.457 29.700 0.014 0.000 1.011 71 E HN 0.447 nan 8.360 nan 0.000 0.432 72 P HA 0.123 nan 4.420 nan 0.000 0.271 72 P C -0.243 177.061 177.300 0.007 0.000 1.218 72 P CA -0.228 62.880 63.100 0.013 0.000 0.780 72 P CB 0.302 32.011 31.700 0.015 0.000 0.901 73 I N -1.145 119.428 120.570 0.004 0.000 2.993 73 I HA 0.035 4.196 4.170 -0.014 0.000 0.286 73 I C 0.571 176.673 176.117 -0.026 0.000 1.215 73 I CA -0.072 61.223 61.300 -0.009 0.000 1.393 73 I CB 0.319 38.312 38.000 -0.013 0.000 1.371 73 I HN 0.153 nan 8.210 nan 0.000 0.602 74 D N 3.823 124.199 120.400 -0.041 0.000 2.149 74 D HA -0.110 4.522 4.640 -0.014 0.000 0.198 74 D C 2.126 178.370 176.300 -0.093 0.000 0.990 74 D CA 1.906 55.870 54.000 -0.059 0.000 0.839 74 D CB -0.384 40.377 40.800 -0.066 0.000 0.948 74 D HN 0.902 nan 8.370 nan 0.000 0.460 75 G N 0.299 109.025 108.800 -0.123 0.000 2.471 75 G HA2 -0.074 3.878 3.960 -0.014 0.000 0.219 75 G HA3 -0.074 3.878 3.960 -0.014 0.000 0.219 75 G C 1.643 176.477 174.900 -0.111 0.000 1.125 75 G CA 0.893 45.891 45.100 -0.170 0.000 0.775 75 G HN 0.388 nan 8.290 nan 0.000 0.548 76 A N 1.107 123.898 122.820 -0.049 0.000 1.897 76 A HA 0.069 4.381 4.320 -0.014 0.000 0.215 76 A C 2.274 179.885 177.584 0.045 0.000 1.181 76 A CA 1.704 53.750 52.037 0.015 0.000 0.620 76 A CB -0.297 18.725 19.000 0.036 0.000 0.821 76 A HN 0.341 nan 8.150 nan 0.000 0.443 77 K N -0.173 120.233 120.400 0.010 0.000 2.103 77 K HA -0.123 4.189 4.320 -0.014 0.000 0.207 77 K C 2.067 178.673 176.600 0.010 0.000 1.048 77 K CA 1.317 57.614 56.287 0.017 0.000 0.930 77 K CB -0.295 32.203 32.500 -0.004 0.000 0.716 77 K HN 0.445 nan 8.250 nan 0.000 0.444 78 A N 0.252 123.047 122.820 -0.041 0.000 2.123 78 A HA 0.154 4.466 4.320 -0.014 0.000 0.214 78 A C 1.430 178.954 177.584 -0.100 0.000 1.152 78 A CA 0.921 52.920 52.037 -0.064 0.000 0.728 78 A CB -0.214 18.718 19.000 -0.114 0.000 0.814 78 A HN 0.422 nan 8.150 nan 0.000 0.464 79 G N 0.092 108.791 108.800 -0.168 0.000 2.149 79 G HA2 -0.190 3.762 3.960 -0.014 0.000 0.235 79 G HA3 -0.190 3.762 3.960 -0.014 0.000 0.235 79 G C -0.504 174.152 174.900 -0.406 0.000 1.018 79 G CA 0.146 44.950 45.100 -0.493 0.000 0.728 79 G HN 0.447 nan 8.290 nan 0.000 0.508 80 D N 0.117 120.363 120.400 -0.257 0.000 2.382 80 D HA 0.312 4.944 4.640 -0.014 0.000 0.240 80 D C 1.417 177.617 176.300 -0.166 0.000 1.146 80 D CA -0.071 53.816 54.000 -0.188 0.000 0.897 80 D CB 0.468 41.141 40.800 -0.212 0.000 1.197 80 D HN 0.452 nan 8.370 nan 0.000 0.432 81 R N 0.085 120.522 120.500 -0.105 0.000 2.758 81 R HA 0.138 4.470 4.340 -0.014 0.000 0.263 81 R C -0.396 175.852 176.300 -0.087 0.000 1.010 81 R CA -0.227 55.824 56.100 -0.082 0.000 1.114 81 R CB 0.292 30.555 30.300 -0.060 0.000 0.985 81 R HN 0.153 nan 8.270 nan 0.000 0.439 82 V N 4.550 124.425 119.914 -0.066 0.000 2.385 82 V HA 0.237 4.348 4.120 -0.014 0.000 0.269 82 V C 0.418 176.460 176.094 -0.086 0.000 1.043 82 V CA -0.146 62.118 62.300 -0.060 0.000 0.906 82 V CB 0.782 32.592 31.823 -0.022 0.000 0.995 82 V HN 0.633 nan 8.190 nan 0.000 0.467 83 R N 3.371 123.786 120.500 -0.142 0.000 3.018 83 R HA 0.647 4.979 4.340 -0.014 0.000 0.243 83 R C -0.973 175.262 176.300 -0.109 0.000 1.315 83 R CA -0.741 55.196 56.100 -0.273 0.000 1.039 83 R CB 1.890 31.706 30.300 -0.807 0.000 1.315 83 R HN 0.710 nan 8.270 nan 0.000 0.492 84 Y N -1.817 118.386 120.300 -0.162 0.000 2.609 84 Y HA 0.806 5.347 4.550 -0.014 0.000 0.342 84 Y C -0.882 175.080 175.900 0.102 0.000 1.058 84 Y CA -1.248 56.852 58.100 0.000 0.000 1.055 84 Y CB 1.686 40.150 38.460 0.007 0.000 1.292 84 Y HN 0.493 nan 8.280 nan 0.000 0.476 85 I N 2.040 122.603 120.570 -0.012 0.000 2.619 85 I HA 0.410 4.572 4.170 -0.014 0.000 0.292 85 I C -1.716 174.470 176.117 0.115 0.000 1.100 85 I CA -0.719 60.518 61.300 -0.105 0.000 1.043 85 I CB 2.245 40.154 38.000 -0.150 0.000 1.239 85 I HN 0.929 nan 8.210 nan 0.000 0.420 86 Q N 5.956 125.745 119.800 -0.018 0.000 2.347 86 Q HA 0.544 4.876 4.340 -0.014 0.000 0.271 86 Q C -2.152 173.700 176.000 -0.247 0.000 1.064 86 Q CA -0.534 55.295 55.803 0.044 0.000 0.800 86 Q CB 2.116 30.942 28.738 0.146 0.000 1.304 86 Q HN 0.578 nan 8.270 nan 0.000 0.438 87 F N 0.561 120.572 119.950 0.102 0.000 2.546 87 F HA 0.536 5.055 4.527 -0.013 0.000 0.320 87 F C -0.087 175.757 175.800 0.073 0.000 1.076 87 F CA -0.577 57.489 58.000 0.109 0.000 0.928 87 F CB 2.707 41.789 39.000 0.136 0.000 1.189 87 F HN 0.329 nan 8.300 nan 0.000 0.465 88 T N 1.670 116.391 114.554 0.278 0.000 2.829 88 T HA 0.396 4.737 4.350 -0.014 0.000 0.280 88 T C -1.367 173.445 174.700 0.186 0.000 0.999 88 T CA -0.786 61.419 62.100 0.176 0.000 0.983 88 T CB 1.126 70.085 68.868 0.153 0.000 0.968 88 T HN 0.328 nan 8.240 nan 0.000 0.446 89 D N 1.725 122.193 120.400 0.112 0.000 2.492 89 D HA 0.255 4.887 4.640 -0.014 0.000 0.248 89 D C -0.222 176.120 176.300 0.071 0.000 1.101 89 D CA -0.307 53.739 54.000 0.077 0.000 0.840 89 D CB 2.040 42.851 40.800 0.017 0.000 1.209 89 D HN 0.427 nan 8.370 nan 0.000 0.524 90 S N 1.812 117.552 115.700 0.067 0.000 2.560 90 S HA 0.031 4.493 4.470 -0.014 0.000 0.284 90 S C 1.579 176.145 174.600 -0.057 0.000 1.327 90 S CA -0.182 58.050 58.200 0.053 0.000 1.055 90 S CB 0.486 63.749 63.200 0.105 0.000 0.868 90 S HN 0.377 nan 8.310 nan 0.000 0.506 91 M N 3.924 123.419 119.600 -0.175 0.000 2.549 91 M HA -0.020 4.452 4.480 -0.014 0.000 0.260 91 M C -0.333 175.531 176.300 -0.727 0.000 1.076 91 M CA 0.891 55.945 55.300 -0.411 0.000 1.090 91 M CB -0.242 32.086 32.600 -0.453 0.000 1.418 91 M HN 0.690 nan 8.290 nan 0.000 0.486 92 Y N 0.285 120.456 120.300 -0.216 0.000 2.735 92 Y HA 0.144 4.686 4.550 -0.013 0.000 0.354 92 Y C -0.308 175.553 175.900 -0.066 0.000 1.288 92 Y CA -0.286 57.670 58.100 -0.240 0.000 1.836 92 Y CB -1.270 37.164 38.460 -0.043 0.000 1.920 92 Y HN 0.111 nan 8.280 nan 0.000 0.438 93 F N -1.370 118.590 119.950 0.017 0.000 3.043 93 F HA -0.298 4.220 4.527 -0.015 0.000 0.290 93 F C 1.161 176.966 175.800 0.009 0.000 0.844 93 F CA -0.046 57.962 58.000 0.014 0.000 1.184 93 F CB -1.679 37.343 39.000 0.037 0.000 1.246 93 F HN 0.370 nan 8.300 nan 0.000 0.536 94 A N 0.934 123.807 122.820 0.088 0.000 2.466 94 A HA 0.363 4.675 4.320 -0.014 0.000 0.238 94 A C -0.697 176.923 177.584 0.060 0.000 1.074 94 A CA -0.321 51.751 52.037 0.058 0.000 0.774 94 A CB 0.091 19.104 19.000 0.021 0.000 1.015 94 A HN 0.099 nan 8.150 nan 0.000 0.498 95 P HA -0.020 nan 4.420 nan 0.000 0.215 95 P C 0.611 177.943 177.300 0.053 0.000 1.157 95 P CA 1.914 65.082 63.100 0.113 0.000 0.859 95 P CB 0.048 31.847 31.700 0.165 0.000 0.786 96 A N -0.254 122.521 122.820 -0.075 0.000 2.294 96 A HA 0.580 4.892 4.320 -0.014 0.000 0.330 96 A C -0.027 177.457 177.584 -0.165 0.000 1.133 96 A CA -0.296 51.559 52.037 -0.303 0.000 0.836 96 A CB 0.894 19.703 19.000 -0.317 0.000 1.190 96 A HN -0.024 nan 8.150 nan 0.000 0.492 97 Q N -0.423 119.254 119.800 -0.205 0.000 2.501 97 Q HA 0.343 4.675 4.340 -0.014 0.000 0.288 97 Q C -2.317 173.570 176.000 -0.188 0.000 1.051 97 Q CA -1.723 53.988 55.803 -0.154 0.000 0.788 97 Q CB 1.189 29.847 28.738 -0.133 0.000 1.469 97 Q HN 0.334 nan 8.270 nan 0.000 0.416 98 P HA -0.140 nan 4.420 nan 0.000 0.213 98 P C 1.004 178.093 177.300 -0.352 0.000 1.170 98 P CA 1.711 64.626 63.100 -0.307 0.000 0.898 98 P CB 0.010 31.478 31.700 -0.386 0.000 0.787 99 Y N -1.191 119.020 120.300 -0.150 0.000 2.352 99 Y HA -0.137 4.405 4.550 -0.013 0.000 0.292 99 Y C 2.339 178.137 175.900 -0.171 0.000 1.136 99 Y CA 0.381 58.399 58.100 -0.138 0.000 1.227 99 Y CB -0.975 37.425 38.460 -0.100 0.000 0.991 99 Y HN -0.258 nan 8.280 nan 0.000 0.545 100 V N 0.232 120.094 119.914 -0.086 0.000 2.287 100 V HA -0.350 3.762 4.120 -0.014 0.000 0.248 100 V C 2.253 178.226 176.094 -0.202 0.000 1.053 100 V CA 1.969 64.170 62.300 -0.165 0.000 1.027 100 V CB -0.500 31.167 31.823 -0.259 0.000 0.646 100 V HN 0.370 nan 8.190 nan 0.000 0.447 101 R N -0.145 120.178 120.500 -0.294 0.000 2.070 101 R HA -0.144 4.188 4.340 -0.014 0.000 0.233 101 R C 2.594 178.458 176.300 -0.728 0.000 1.137 101 R CA 1.867 57.650 56.100 -0.528 0.000 0.945 101 R CB -0.614 29.302 30.300 -0.640 0.000 0.845 101 R HN 0.447 nan 8.270 nan 0.000 0.430 102 S N 0.436 115.857 115.700 -0.465 0.000 2.368 102 S HA -0.106 4.356 4.470 -0.014 0.000 0.225 102 S C 1.845 176.406 174.600 -0.066 0.000 1.030 102 S CA 1.153 59.192 58.200 -0.268 0.000 0.999 102 S CB -0.146 62.991 63.200 -0.106 0.000 0.844 102 S HN 0.296 nan 8.310 nan 0.000 0.459 103 R N 1.234 121.725 120.500 -0.015 0.000 2.083 103 R HA -0.044 4.288 4.340 -0.014 0.000 0.237 103 R C 2.588 178.928 176.300 0.068 0.000 1.137 103 R CA 1.420 57.552 56.100 0.053 0.000 0.951 103 R CB -0.520 29.815 30.300 0.058 0.000 0.851 103 R HN 0.408 nan 8.270 nan 0.000 0.434 104 A N 0.359 123.211 122.820 0.053 0.000 1.930 104 A HA -0.138 4.174 4.320 -0.014 0.000 0.217 104 A C 1.949 179.655 177.584 0.204 0.000 1.175 104 A CA 1.006 53.127 52.037 0.140 0.000 0.627 104 A CB -0.762 18.416 19.000 0.296 0.000 0.815 104 A HN 0.396 nan 8.150 nan 0.000 0.443 105 Y N -1.128 119.213 120.300 0.069 0.000 2.181 105 Y HA -0.177 4.365 4.550 -0.013 0.000 0.288 105 Y C 2.033 177.967 175.900 0.057 0.000 1.146 105 Y CA 0.598 58.760 58.100 0.102 0.000 1.164 105 Y CB -0.132 38.451 38.460 0.205 0.000 0.982 105 Y HN 0.222 nan 8.280 nan 0.000 0.515 106 L N -1.440 119.919 121.223 0.226 0.000 2.478 106 L HA -0.119 4.213 4.340 -0.014 0.000 0.223 106 L C 1.968 178.904 176.870 0.110 0.000 1.140 106 L CA 0.823 55.758 54.840 0.158 0.000 0.842 106 L CB -0.496 41.648 42.059 0.142 0.000 0.953 106 L HN 0.315 nan 8.230 nan 0.000 0.452 107 C N -1.362 117.990 119.300 0.086 0.000 2.492 107 C HA 0.017 4.469 4.460 -0.014 0.000 0.279 107 C C 2.757 177.741 174.990 -0.011 0.000 1.335 107 C CA 0.150 59.211 59.018 0.072 0.000 1.734 107 C CB -0.458 27.338 27.740 0.093 0.000 2.027 107 C HN 0.457 nan 8.230 nan 0.000 0.496 108 R N -1.377 119.027 120.500 -0.161 0.000 2.156 108 R HA 0.144 4.476 4.340 -0.014 0.000 0.207 108 R C -0.239 175.869 176.300 -0.321 0.000 1.040 108 R CA 0.698 56.579 56.100 -0.364 0.000 1.013 108 R CB 0.078 29.918 30.300 -0.768 0.000 0.931 108 R HN 0.545 nan 8.270 nan 0.000 0.465 109 Y N 0.537 120.886 120.300 0.081 0.000 2.429 109 Y HA 0.405 4.947 4.550 -0.013 0.000 0.342 109 Y C 0.151 176.075 175.900 0.041 0.000 1.004 109 Y CA -1.373 56.747 58.100 0.033 0.000 1.075 109 Y CB 1.382 39.828 38.460 -0.024 0.000 1.214 109 Y HN -0.279 nan 8.280 nan 0.000 0.455 110 R N 0.654 121.267 120.500 0.190 0.000 2.490 110 R HA 0.391 4.723 4.340 -0.014 0.000 0.278 110 R C 0.604 176.960 176.300 0.094 0.000 1.069 110 R CA 0.047 56.215 56.100 0.114 0.000 1.080 110 R CB 0.674 31.022 30.300 0.079 0.000 1.030 110 R HN 1.034 nan 8.270 nan 0.000 0.491 111 G N 0.468 109.313 108.800 0.074 0.000 2.295 111 G HA2 -0.252 3.700 3.960 -0.014 0.000 0.287 111 G HA3 -0.252 3.700 3.960 -0.014 0.000 0.287 111 G C -0.218 174.717 174.900 0.058 0.000 1.055 111 G CA 0.334 45.467 45.100 0.054 0.000 0.922 111 G HN 0.786 nan 8.290 nan 0.000 0.503 112 A N -0.186 122.687 122.820 0.087 0.000 2.318 112 A HA 0.672 4.984 4.320 -0.014 0.000 0.324 112 A C -0.252 177.395 177.584 0.105 0.000 1.170 112 A CA -0.150 51.949 52.037 0.103 0.000 0.810 112 A CB 1.312 20.416 19.000 0.174 0.000 1.198 112 A HN 0.433 nan 8.150 nan 0.000 0.484 113 D N 2.210 122.667 120.400 0.095 0.000 2.454 113 D HA 0.546 5.178 4.640 -0.014 0.000 0.225 113 D C -0.160 176.213 176.300 0.121 0.000 1.081 113 D CA 0.061 54.116 54.000 0.092 0.000 0.864 113 D CB 1.046 41.884 40.800 0.064 0.000 1.040 113 D HN 0.645 nan 8.370 nan 0.000 0.517 114 A N 2.637 125.540 122.820 0.137 0.000 2.317 114 A HA 0.788 5.100 4.320 -0.014 0.000 0.327 114 A C 0.280 177.908 177.584 0.073 0.000 1.178 114 A CA -0.460 51.667 52.037 0.150 0.000 0.817 114 A CB 1.387 20.495 19.000 0.180 0.000 1.189 114 A HN 0.539 nan 8.150 nan 0.000 0.489 115 G N 0.654 109.479 108.800 0.043 0.000 2.643 115 G HA2 0.561 4.513 3.960 -0.014 0.000 0.305 115 G HA3 0.561 4.513 3.960 -0.014 0.000 0.305 115 G C -0.731 174.125 174.900 -0.073 0.000 1.387 115 G CA -0.325 44.773 45.100 -0.003 0.000 0.982 115 G HN 0.660 nan 8.290 nan 0.000 0.501 116 T N 1.971 116.445 114.554 -0.135 0.000 2.794 116 T HA 0.670 5.012 4.350 -0.014 0.000 0.280 116 T C -0.368 174.165 174.700 -0.277 0.000 0.987 116 T CA -0.186 61.725 62.100 -0.315 0.000 0.993 116 T CB 1.286 69.752 68.868 -0.669 0.000 0.939 116 T HN 0.298 nan 8.240 nan 0.000 0.449 117 L N 1.258 122.314 121.223 -0.278 0.000 2.322 117 L HA 0.523 4.855 4.340 -0.014 0.000 0.252 117 L C 1.619 178.320 176.870 -0.283 0.000 1.055 117 L CA -0.812 53.899 54.840 -0.215 0.000 0.849 117 L CB 1.137 43.118 42.059 -0.130 0.000 1.446 117 L HN 0.644 nan 8.230 nan 0.000 0.416 118 S N -0.868 114.679 115.700 -0.255 0.000 2.383 118 S HA -0.041 4.420 4.470 -0.014 0.000 0.227 118 S C 1.297 175.425 174.600 -0.787 0.000 1.026 118 S CA 0.947 58.901 58.200 -0.410 0.000 0.981 118 S CB -0.548 62.496 63.200 -0.259 0.000 0.818 118 S HN 0.841 nan 8.310 nan 0.000 0.472 119 G N 1.435 109.929 108.800 -0.510 0.000 3.159 119 G HA2 0.473 4.425 3.960 -0.014 0.000 0.232 119 G HA3 0.473 4.425 3.960 -0.014 0.000 0.232 119 G C 0.209 175.039 174.900 -0.116 0.000 1.116 119 G CA -0.685 44.199 45.100 -0.361 0.000 0.767 119 G HN 0.707 nan 8.290 nan 0.000 0.547 120 R N -1.138 119.287 120.500 -0.126 0.000 2.664 120 R HA 0.639 4.971 4.340 -0.014 0.000 0.266 120 R C -2.017 174.242 176.300 -0.069 0.000 1.046 120 R CA -0.956 55.118 56.100 -0.042 0.000 0.885 120 R CB 1.028 31.317 30.300 -0.017 0.000 1.254 120 R HN -0.036 nan 8.270 nan 0.000 0.465 121 Q N 2.557 122.358 119.800 0.001 0.000 2.289 121 Q HA 0.509 4.841 4.340 -0.014 0.000 0.270 121 Q C -1.762 174.299 176.000 0.102 0.000 1.038 121 Q CA -0.730 55.065 55.803 -0.014 0.000 0.812 121 Q CB 2.624 31.314 28.738 -0.080 0.000 1.300 121 Q HN 0.813 nan 8.270 nan 0.000 0.427 122 I N 4.207 124.837 120.570 0.099 0.000 2.730 122 I HA 0.582 4.744 4.170 -0.014 0.000 0.298 122 I C -1.338 174.917 176.117 0.230 0.000 1.089 122 I CA -1.068 60.334 61.300 0.170 0.000 1.041 122 I CB 1.978 40.032 38.000 0.090 0.000 1.235 122 I HN 0.764 nan 8.210 nan 0.000 0.423 123 I N 6.301 127.030 120.570 0.266 0.000 2.465 123 I HA 0.442 4.604 4.170 -0.014 0.000 0.291 123 I C -1.197 175.002 176.117 0.135 0.000 1.014 123 I CA -0.290 61.135 61.300 0.207 0.000 1.093 123 I CB 1.541 39.633 38.000 0.152 0.000 1.267 123 I HN 0.616 nan 8.210 nan 0.000 0.431 124 E N 5.273 125.534 120.200 0.102 0.000 2.176 124 E HA 0.505 4.847 4.350 -0.014 0.000 0.267 124 E C -1.049 175.566 176.600 0.024 0.000 0.893 124 E CA -0.583 55.859 56.400 0.070 0.000 0.761 124 E CB 2.515 32.258 29.700 0.071 0.000 1.133 124 E HN 0.552 nan 8.360 nan 0.000 0.409 125 T N 0.799 115.343 114.554 -0.016 0.000 2.711 125 T HA 0.233 4.575 4.350 -0.014 0.000 0.302 125 T C -1.199 173.464 174.700 -0.061 0.000 1.373 125 T CA -0.876 61.204 62.100 -0.033 0.000 1.000 125 T CB 1.028 69.867 68.868 -0.048 0.000 1.483 125 T HN 0.245 nan 8.240 nan 0.000 0.499 126 R N 2.157 122.617 120.500 -0.067 0.000 2.585 126 R HA 0.093 4.424 4.340 -0.014 0.000 0.275 126 R C 1.414 177.640 176.300 -0.124 0.000 1.018 126 R CA 0.251 56.294 56.100 -0.096 0.000 1.072 126 R CB 0.219 30.460 30.300 -0.098 0.000 0.953 126 R HN 0.887 nan 8.270 nan 0.000 0.419 127 E N 3.833 123.955 120.200 -0.131 0.000 2.065 127 E HA -0.303 4.038 4.350 -0.014 0.000 0.201 127 E C 1.807 178.345 176.600 -0.103 0.000 1.016 127 E CA 2.111 58.459 56.400 -0.086 0.000 0.818 127 E CB 0.101 29.808 29.700 0.012 0.000 0.749 127 E HN 0.584 nan 8.360 nan 0.000 0.453 128 R N 0.337 120.646 120.500 -0.317 0.000 2.096 128 R HA -0.157 4.174 4.340 -0.014 0.000 0.235 128 R C 1.594 177.806 176.300 -0.145 0.000 1.127 128 R CA 1.859 57.773 56.100 -0.310 0.000 0.968 128 R CB -0.449 29.474 30.300 -0.629 0.000 0.861 128 R HN 0.211 nan 8.270 nan 0.000 0.440 129 D N 1.205 121.514 120.400 -0.151 0.000 2.144 129 D HA -0.124 4.508 4.640 -0.014 0.000 0.200 129 D C 2.035 178.253 176.300 -0.137 0.000 0.978 129 D CA 0.949 54.876 54.000 -0.121 0.000 0.833 129 D CB -0.095 40.642 40.800 -0.105 0.000 0.961 129 D HN 0.189 nan 8.370 nan 0.000 0.470 130 L N 1.741 122.888 121.223 -0.127 0.000 2.042 130 L HA -0.181 4.151 4.340 -0.014 0.000 0.210 130 L C 1.967 178.764 176.870 -0.122 0.000 1.076 130 L CA 1.745 56.503 54.840 -0.138 0.000 0.749 130 L CB -0.401 41.598 42.059 -0.100 0.000 0.893 130 L HN -0.079 nan 8.230 nan 0.000 0.432 131 E N -0.454 119.707 120.200 -0.065 0.000 2.085 131 E HA -0.256 4.086 4.350 -0.014 0.000 0.194 131 E C 2.126 178.682 176.600 -0.074 0.000 0.994 131 E CA 1.626 58.000 56.400 -0.043 0.000 0.801 131 E CB -0.129 29.588 29.700 0.028 0.000 0.743 131 E HN 0.545 nan 8.360 nan 0.000 0.453 132 K N 0.393 120.742 120.400 -0.086 0.000 2.057 132 K HA -0.077 4.235 4.320 -0.014 0.000 0.206 132 K C 2.183 178.694 176.600 -0.148 0.000 1.050 132 K CA 0.934 57.168 56.287 -0.088 0.000 0.935 132 K CB -0.075 32.383 32.500 -0.070 0.000 0.715 132 K HN 0.118 nan 8.250 nan 0.000 0.439 133 I N 0.996 121.411 120.570 -0.260 0.000 2.226 133 I HA -0.266 3.896 4.170 -0.014 0.000 0.245 133 I C 2.175 178.086 176.117 -0.343 0.000 1.100 133 I CA 1.077 62.093 61.300 -0.473 0.000 1.374 133 I CB -0.207 37.331 38.000 -0.770 0.000 1.057 133 I HN 0.049 nan 8.210 nan 0.000 0.413 134 S N 0.508 116.069 115.700 -0.232 0.000 2.382 134 S HA -0.239 4.223 4.470 -0.014 0.000 0.228 134 S C 1.932 176.476 174.600 -0.094 0.000 1.027 134 S CA 1.510 59.625 58.200 -0.142 0.000 0.991 134 S CB -0.241 62.890 63.200 -0.114 0.000 0.823 134 S HN 0.290 nan 8.310 nan 0.000 0.469 135 K N 1.816 122.166 120.400 -0.084 0.000 2.032 135 K HA -0.145 4.167 4.320 -0.014 0.000 0.209 135 K C 2.057 178.648 176.600 -0.016 0.000 1.048 135 K CA 1.848 58.108 56.287 -0.045 0.000 0.927 135 K CB -0.317 32.164 32.500 -0.032 0.000 0.712 135 K HN 0.438 nan 8.250 nan 0.000 0.441 136 E N -0.045 120.145 120.200 -0.017 0.000 2.106 136 E HA -0.152 4.190 4.350 -0.014 0.000 0.192 136 E C 1.893 178.547 176.600 0.091 0.000 0.984 136 E CA 1.117 57.556 56.400 0.065 0.000 0.806 136 E CB -0.071 29.694 29.700 0.108 0.000 0.750 136 E HN 0.354 nan 8.360 nan 0.000 0.458 137 L N 0.357 121.550 121.223 -0.050 0.000 2.141 137 L HA -0.157 4.175 4.340 -0.014 0.000 0.209 137 L C 2.355 179.190 176.870 -0.058 0.000 1.094 137 L CA 0.727 55.476 54.840 -0.150 0.000 0.763 137 L CB -0.211 41.656 42.059 -0.321 0.000 0.908 137 L HN 0.259 nan 8.230 nan 0.000 0.437 138 L N -1.139 120.061 121.223 -0.039 0.000 2.249 138 L HA -0.045 4.287 4.340 -0.014 0.000 0.207 138 L C 2.287 179.183 176.870 0.044 0.000 1.090 138 L CA 0.671 55.436 54.840 -0.125 0.000 0.802 138 L CB -0.144 41.815 42.059 -0.167 0.000 0.947 138 L HN 0.188 nan 8.230 nan 0.000 0.453 139 E N -0.516 119.735 120.200 0.084 0.000 2.230 139 E HA -0.043 4.299 4.350 -0.014 0.000 0.192 139 E C 0.938 177.635 176.600 0.162 0.000 0.987 139 E CA 0.813 57.282 56.400 0.114 0.000 0.841 139 E CB 0.252 29.998 29.700 0.077 0.000 0.783 139 E HN 0.488 nan 8.360 nan 0.000 0.481 140 T N -1.183 113.497 114.554 0.210 0.000 2.880 140 T HA 0.087 4.429 4.350 -0.014 0.000 0.279 140 T C 1.045 175.906 174.700 0.268 0.000 0.990 140 T CA -0.650 61.584 62.100 0.224 0.000 0.938 140 T CB 1.195 70.220 68.868 0.262 0.000 1.206 140 T HN 0.085 nan 8.240 nan 0.000 0.573 141 E N -0.338 119.986 120.200 0.205 0.000 2.515 141 E HA -0.041 4.301 4.350 -0.014 0.000 0.201 141 E C 1.062 177.858 176.600 0.326 0.000 1.071 141 E CA 0.379 56.895 56.400 0.193 0.000 0.880 141 E CB -0.725 29.016 29.700 0.069 0.000 0.828 141 E HN 0.676 nan 8.360 nan 0.000 0.540 142 F N 0.621 120.788 119.950 0.361 0.000 2.250 142 F HA -0.026 4.493 4.527 -0.013 0.000 0.301 142 F C 0.797 176.663 175.800 0.110 0.000 1.077 142 F CA 0.674 58.790 58.000 0.193 0.000 1.348 142 F CB 0.131 39.171 39.000 0.065 0.000 1.040 142 F HN 0.073 nan 8.300 nan 0.000 0.509 143 F N 0.296 120.348 119.950 0.170 0.000 2.518 143 F HA 0.344 4.863 4.527 -0.013 0.000 0.323 143 F C -0.789 175.082 175.800 0.118 0.000 1.129 143 F CA -1.532 56.525 58.000 0.095 0.000 0.920 143 F CB 1.032 40.086 39.000 0.091 0.000 1.160 143 F HN -0.292 nan 8.300 nan 0.000 0.440 144 D N 7.209 127.321 120.400 -0.480 0.000 2.362 144 D HA 0.463 5.095 4.640 -0.014 0.000 0.247 144 D C -2.099 173.730 176.300 -0.785 0.000 1.050 144 D CA -2.321 51.428 54.000 -0.419 0.000 0.839 144 D CB 2.646 43.342 40.800 -0.173 0.000 1.283 144 D HN 0.223 nan 8.370 nan 0.000 0.477 145 P HA 0.051 nan 4.420 nan 0.000 0.241 145 P C 0.431 177.655 177.300 -0.127 0.000 1.191 145 P CA 0.338 63.257 63.100 -0.302 0.000 0.771 145 P CB 0.485 32.220 31.700 0.059 0.000 0.929 146 A N 0.350 123.103 122.820 -0.112 0.000 1.942 146 A HA 0.086 4.398 4.320 -0.014 0.000 0.209 146 A C 2.130 179.685 177.584 -0.048 0.000 1.214 146 A CA 0.531 52.534 52.037 -0.057 0.000 0.686 146 A CB -0.196 18.765 19.000 -0.065 0.000 0.871 146 A HN -0.066 nan 8.150 nan 0.000 0.460 147 R N -0.319 120.138 120.500 -0.072 0.000 2.362 147 R HA 0.277 4.609 4.340 -0.014 0.000 0.227 147 R C 0.070 176.359 176.300 -0.018 0.000 0.905 147 R CA 0.306 56.398 56.100 -0.013 0.000 1.067 147 R CB -0.197 30.117 30.300 0.023 0.000 1.078 147 R HN 0.368 nan 8.270 nan 0.000 0.516 148 S N -0.747 114.890 115.700 -0.105 0.000 2.568 148 S HA 0.790 5.252 4.470 -0.014 0.000 0.293 148 S C -0.767 173.916 174.600 0.139 0.000 1.089 148 S CA -0.538 57.666 58.200 0.006 0.000 0.945 148 S CB 2.049 65.201 63.200 -0.079 0.000 1.077 148 S HN 0.298 nan 8.310 nan 0.000 0.485 149 G N 1.009 110.026 108.800 0.362 0.000 2.682 149 G HA2 0.557 4.508 3.960 -0.014 0.000 0.300 149 G HA3 0.557 4.508 3.960 -0.014 0.000 0.300 149 G C -1.449 173.652 174.900 0.335 0.000 1.391 149 G CA -0.521 44.798 45.100 0.365 0.000 0.990 149 G HN 0.782 nan 8.290 nan 0.000 0.501 150 V N 1.479 121.480 119.914 0.145 0.000 2.368 150 V HA 0.566 4.678 4.120 -0.014 0.000 0.266 150 V C 0.128 176.136 176.094 -0.144 0.000 1.045 150 V CA -0.517 61.617 62.300 -0.278 0.000 0.899 150 V CB 0.064 31.646 31.823 -0.400 0.000 1.006 150 V HN 0.710 nan 8.190 nan 0.000 0.470 151 R N 3.218 123.644 120.500 -0.123 0.000 2.531 151 R HA 0.420 4.752 4.340 -0.014 0.000 0.293 151 R C 0.905 177.223 176.300 0.029 0.000 1.124 151 R CA -0.404 55.685 56.100 -0.018 0.000 0.945 151 R CB 1.792 32.109 30.300 0.028 0.000 1.195 151 R HN 0.753 nan 8.270 nan 0.000 0.433 152 G N 2.403 111.254 108.800 0.085 0.000 2.777 152 G HA2 -0.072 3.880 3.960 -0.014 0.000 0.211 152 G HA3 -0.072 3.880 3.960 -0.014 0.000 0.211 152 G C 0.189 175.100 174.900 0.018 0.000 1.149 152 G CA 0.452 45.643 45.100 0.152 0.000 0.785 152 G HN 0.494 nan 8.290 nan 0.000 0.536 153 K N -2.067 118.348 120.400 0.024 0.000 2.579 153 K HA 0.459 4.771 4.320 -0.014 0.000 0.284 153 K C -0.588 176.032 176.600 0.033 0.000 0.990 153 K CA -0.411 55.883 56.287 0.012 0.000 0.880 153 K CB 0.624 33.128 32.500 0.006 0.000 1.488 153 K HN 0.010 nan 8.250 nan 0.000 0.425 154 S N -0.270 115.455 115.700 0.042 0.000 3.667 154 S HA -0.134 4.328 4.470 -0.014 0.000 0.405 154 S C 0.628 175.297 174.600 0.115 0.000 0.913 154 S CA 0.666 58.909 58.200 0.072 0.000 1.288 154 S CB -1.976 61.254 63.200 0.050 0.000 0.905 154 S HN 0.919 nan 8.310 nan 0.000 0.550 155 V N -1.808 118.187 119.914 0.135 0.000 3.406 155 V HA 0.201 4.313 4.120 -0.014 0.000 0.263 155 V C 0.960 177.204 176.094 0.250 0.000 1.172 155 V CA 0.901 63.293 62.300 0.153 0.000 1.140 155 V CB -0.514 31.372 31.823 0.105 0.000 0.784 155 V HN 0.724 nan 8.190 nan 0.000 0.467 156 H N 1.580 120.766 119.070 0.194 0.000 3.177 156 H HA 0.367 4.915 4.556 -0.013 0.000 0.313 156 H C 1.234 176.770 175.328 0.346 0.000 0.983 156 H CA 1.811 58.003 56.048 0.240 0.000 1.358 156 H CB 0.449 30.358 29.762 0.246 0.000 1.294 156 H HN 0.546 nan 8.280 nan 0.000 0.587 157 G N 3.412 112.210 108.800 -0.002 0.000 2.977 157 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.211 157 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.211 157 G C 1.294 176.193 174.900 -0.002 0.000 0.994 157 G CA 0.278 45.411 45.100 0.055 0.000 0.795 157 G HN 0.864 nan 8.290 nan 0.000 0.518 158 H N 1.866 120.916 119.070 -0.033 0.000 2.422 158 H HA -0.023 4.524 4.556 -0.014 0.000 0.298 158 H C 2.035 177.319 175.328 -0.074 0.000 1.098 158 H CA 2.119 58.145 56.048 -0.037 0.000 1.315 158 H CB -0.467 29.267 29.762 -0.047 0.000 1.382 158 H HN 0.613 nan 8.280 nan 0.000 0.523 159 S N 0.002 115.226 115.700 -0.794 0.000 2.557 159 S HA 0.269 4.731 4.470 -0.014 0.000 0.223 159 S C 0.498 174.937 174.600 -0.269 0.000 0.969 159 S CA -0.662 57.176 58.200 -0.604 0.000 0.927 159 S CB 0.063 62.774 63.200 -0.816 0.000 0.806 159 S HN 0.026 nan 8.310 nan 0.000 0.489 160 L N 2.235 123.339 121.223 -0.198 0.000 2.416 160 L HA 0.482 4.814 4.340 -0.014 0.000 0.262 160 L C 0.771 177.670 176.870 0.048 0.000 1.093 160 L CA -0.470 54.295 54.840 -0.125 0.000 0.801 160 L CB 0.506 42.429 42.059 -0.226 0.000 1.191 160 L HN 0.106 nan 8.230 nan 0.000 0.459 161 R N 0.797 121.279 120.500 -0.031 0.000 2.734 161 R HA 0.272 4.604 4.340 -0.014 0.000 0.266 161 R C -0.624 175.614 176.300 -0.103 0.000 1.044 161 R CA -0.329 55.697 56.100 -0.123 0.000 1.128 161 R CB 0.131 30.359 30.300 -0.120 0.000 1.010 161 R HN 0.410 nan 8.270 nan 0.000 0.461 162 L N 1.639 122.747 121.223 -0.191 0.000 2.453 162 L HA 0.111 4.443 4.340 -0.014 0.000 0.261 162 L C 0.619 177.455 176.870 -0.057 0.000 1.179 162 L CA -0.581 54.201 54.840 -0.097 0.000 0.813 162 L CB 0.441 42.415 42.059 -0.141 0.000 1.110 162 L HN 0.727 nan 8.230 nan 0.000 0.466 163 D N -0.528 119.861 120.400 -0.017 0.000 2.447 163 D HA -0.042 4.590 4.640 -0.014 0.000 0.265 163 D C 0.685 176.957 176.300 -0.046 0.000 1.250 163 D CA -0.394 53.600 54.000 -0.009 0.000 1.046 163 D CB 0.462 41.276 40.800 0.023 0.000 1.095 163 D HN 0.613 nan 8.370 nan 0.000 0.555 164 E N -1.180 119.002 120.200 -0.030 0.000 2.265 164 E HA -0.175 4.167 4.350 -0.014 0.000 0.196 164 E C 0.356 176.912 176.600 -0.072 0.000 0.996 164 E CA 0.808 57.185 56.400 -0.039 0.000 0.832 164 E CB 0.071 29.764 29.700 -0.012 0.000 0.756 164 E HN 0.370 nan 8.360 nan 0.000 0.491 165 D N -0.896 119.437 120.400 -0.113 0.000 2.340 165 D HA 0.051 4.683 4.640 -0.014 0.000 0.220 165 D C 1.012 177.114 176.300 -0.329 0.000 1.039 165 D CA 0.844 54.683 54.000 -0.267 0.000 0.866 165 D CB 0.683 41.257 40.800 -0.377 0.000 0.913 165 D HN 0.357 nan 8.370 nan 0.000 0.523 166 G N 1.023 109.709 108.800 -0.189 0.000 2.136 166 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.242 166 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.242 166 G C 0.322 175.145 174.900 -0.128 0.000 0.989 166 G CA -0.098 44.912 45.100 -0.150 0.000 0.682 166 G HN 0.118 nan 8.290 nan 0.000 0.522 167 M N 0.261 119.790 119.600 -0.118 0.000 2.233 167 M HA 0.475 4.947 4.480 -0.014 0.000 0.355 167 M C 0.908 177.213 176.300 0.008 0.000 1.191 167 M CA -0.708 54.560 55.300 -0.054 0.000 1.101 167 M CB 1.274 33.854 32.600 -0.034 0.000 1.592 167 M HN 0.373 nan 8.290 nan 0.000 0.461 168 M N 2.298 121.922 119.600 0.040 0.000 2.252 168 M HA 0.102 4.574 4.480 -0.014 0.000 0.333 168 M C -0.494 175.883 176.300 0.128 0.000 1.111 168 M CA -0.040 55.318 55.300 0.096 0.000 1.140 168 M CB 0.465 33.127 32.600 0.103 0.000 1.538 168 M HN 0.514 nan 8.290 nan 0.000 0.448 169 F N 4.011 123.972 119.950 0.019 0.000 2.602 169 F HA 0.092 4.611 4.527 -0.013 0.000 0.367 169 F C -0.328 175.505 175.800 0.055 0.000 1.126 169 F CA 0.661 58.681 58.000 0.033 0.000 1.321 169 F CB 0.304 39.321 39.000 0.028 0.000 1.094 169 F HN 0.553 nan 8.300 nan 0.000 0.594 170 D N 6.601 126.572 120.400 -0.715 0.000 2.736 170 D HA 0.087 4.718 4.640 -0.014 0.000 0.243 170 D C 0.595 176.361 176.300 -0.891 0.000 1.304 170 D CA -0.480 53.176 54.000 -0.574 0.000 0.934 170 D CB 1.420 42.093 40.800 -0.211 0.000 1.382 170 D HN 0.797 nan 8.370 nan 0.000 0.571 171 M N 3.321 122.470 119.600 -0.752 0.000 2.195 171 M HA -0.112 4.360 4.480 -0.014 0.000 0.260 171 M C 0.483 176.665 176.300 -0.197 0.000 1.066 171 M CA 1.610 56.687 55.300 -0.372 0.000 1.089 171 M CB 0.240 32.849 32.600 0.015 0.000 1.377 171 M HN 0.496 nan 8.290 nan 0.000 0.411 172 L N -1.011 120.117 121.223 -0.157 0.000 2.693 172 L HA 0.208 4.540 4.340 -0.014 0.000 0.235 172 L C 0.274 177.092 176.870 -0.087 0.000 1.127 172 L CA -0.252 54.535 54.840 -0.087 0.000 0.914 172 L CB -0.057 41.974 42.059 -0.046 0.000 1.193 172 L HN 0.219 nan 8.230 nan 0.000 0.502 173 R N 1.060 121.484 120.500 -0.127 0.000 3.188 173 R HA -0.212 4.119 4.340 -0.014 0.000 0.247 173 R C 0.963 177.240 176.300 -0.039 0.000 0.918 173 R CA 0.172 56.222 56.100 -0.085 0.000 0.629 173 R CB -1.290 28.968 30.300 -0.069 0.000 1.087 173 R HN 0.427 nan 8.270 nan 0.000 0.462 174 R N 0.502 120.986 120.500 -0.027 0.000 2.153 174 R HA -0.026 4.306 4.340 -0.014 0.000 0.218 174 R C 0.402 176.715 176.300 0.022 0.000 1.072 174 R CA 1.055 57.152 56.100 -0.005 0.000 0.990 174 R CB 0.202 30.500 30.300 -0.004 0.000 0.889 174 R HN 0.402 nan 8.270 nan 0.000 0.452 175 Q N 0.663 120.487 119.800 0.040 0.000 2.341 175 Q HA 0.357 4.688 4.340 -0.014 0.000 0.268 175 Q C -1.172 174.871 176.000 0.071 0.000 1.013 175 Q CA -0.464 55.385 55.803 0.076 0.000 0.798 175 Q CB 2.368 31.179 28.738 0.122 0.000 1.253 175 Q HN 0.000 nan 8.270 nan 0.000 0.457 176 I N 2.757 123.372 120.570 0.074 0.000 2.389 176 I HA 0.215 4.377 4.170 -0.014 0.000 0.288 176 I C -0.634 175.552 176.117 0.115 0.000 0.999 176 I CA -0.884 60.463 61.300 0.078 0.000 1.129 176 I CB 0.814 38.838 38.000 0.039 0.000 1.288 176 I HN 0.639 nan 8.210 nan 0.000 0.444 177 Y N 7.041 127.351 120.300 0.016 0.000 2.335 177 Y HA 0.249 4.791 4.550 -0.013 0.000 0.331 177 Y C 0.376 176.284 175.900 0.013 0.000 1.094 177 Y CA 0.005 58.115 58.100 0.016 0.000 1.253 177 Y CB 0.647 39.116 38.460 0.014 0.000 1.203 177 Y HN 0.551 nan 8.280 nan 0.000 0.508 178 N N 5.590 123.959 118.700 -0.552 0.000 2.437 178 N HA 0.131 4.862 4.740 -0.014 0.000 0.259 178 N C 0.087 175.225 175.510 -0.620 0.000 0.983 178 N CA -0.213 52.596 53.050 -0.402 0.000 0.937 178 N CB 1.130 39.467 38.487 -0.250 0.000 1.122 178 N HN 0.813 nan 8.380 nan 0.000 0.499 179 K N 1.721 121.956 120.400 -0.276 0.000 2.209 179 K HA -0.077 4.235 4.320 -0.014 0.000 0.204 179 K C 0.289 176.833 176.600 -0.094 0.000 1.048 179 K CA 1.034 57.268 56.287 -0.089 0.000 0.940 179 K CB 0.364 32.907 32.500 0.073 0.000 0.729 179 K HN 0.499 nan 8.250 nan 0.000 0.451 180 D N -0.155 120.179 120.400 -0.109 0.000 2.277 180 D HA -0.074 4.558 4.640 -0.014 0.000 0.208 180 D C 1.800 178.049 176.300 -0.086 0.000 0.962 180 D CA 1.410 55.368 54.000 -0.070 0.000 0.865 180 D CB 0.285 41.053 40.800 -0.054 0.000 0.939 180 D HN 0.380 nan 8.370 nan 0.000 0.510 181 T N -4.694 109.770 114.554 -0.150 0.000 2.955 181 T HA 0.336 4.678 4.350 -0.014 0.000 0.251 181 T C 1.695 176.315 174.700 -0.133 0.000 1.002 181 T CA 0.738 62.765 62.100 -0.121 0.000 0.970 181 T CB 0.909 69.709 68.868 -0.113 0.000 1.091 181 T HN 0.098 nan 8.240 nan 0.000 0.495 182 G N 2.054 110.696 108.800 -0.263 0.000 2.162 182 G HA2 -0.247 3.705 3.960 -0.014 0.000 0.260 182 G HA3 -0.247 3.705 3.960 -0.014 0.000 0.260 182 G C 0.071 174.915 174.900 -0.093 0.000 0.976 182 G CA 0.187 45.193 45.100 -0.155 0.000 0.655 182 G HN 0.753 nan 8.290 nan 0.000 0.533 183 R N -0.856 119.527 120.500 -0.195 0.000 2.732 183 R HA 0.672 5.004 4.340 -0.014 0.000 0.278 183 R C -0.403 175.863 176.300 -0.057 0.000 0.976 183 R CA -0.861 55.208 56.100 -0.052 0.000 0.963 183 R CB 2.235 32.517 30.300 -0.031 0.000 1.150 183 R HN 0.067 nan 8.270 nan 0.000 0.478 184 V N 1.797 121.756 119.914 0.075 0.000 2.472 184 V HA 0.279 4.391 4.120 -0.014 0.000 0.290 184 V C -0.089 176.053 176.094 0.081 0.000 1.037 184 V CA -0.564 61.803 62.300 0.112 0.000 0.908 184 V CB 1.556 33.485 31.823 0.176 0.000 0.985 184 V HN 0.709 nan 8.190 nan 0.000 0.454 185 E N 3.000 123.237 120.200 0.062 0.000 2.212 185 E HA 0.482 4.824 4.350 -0.014 0.000 0.268 185 E C -0.906 175.730 176.600 0.060 0.000 0.902 185 E CA -1.065 55.365 56.400 0.050 0.000 0.779 185 E CB 2.539 32.251 29.700 0.019 0.000 1.172 185 E HN 0.605 nan 8.360 nan 0.000 0.409 186 M N 3.346 122.979 119.600 0.054 0.000 2.143 186 M HA 0.044 4.516 4.480 -0.014 0.000 0.348 186 M C 0.139 176.445 176.300 0.011 0.000 1.375 186 M CA 0.005 55.328 55.300 0.039 0.000 1.124 186 M CB 0.766 33.384 32.600 0.029 0.000 1.669 186 M HN 0.451 nan 8.290 nan 0.000 0.469 187 V N 1.300 121.218 119.914 0.006 0.000 3.643 187 V HA 0.449 4.561 4.120 -0.014 0.000 0.280 187 V C 0.180 176.265 176.094 -0.016 0.000 1.351 187 V CA 0.297 62.594 62.300 -0.005 0.000 1.073 187 V CB -0.669 31.153 31.823 -0.003 0.000 0.863 187 V HN 0.755 nan 8.190 nan 0.000 0.436 188 K N 1.853 122.241 120.400 -0.020 0.000 2.482 188 K HA 0.464 4.776 4.320 -0.014 0.000 0.257 188 K C -0.683 175.889 176.600 -0.047 0.000 0.969 188 K CA -0.623 55.646 56.287 -0.031 0.000 0.842 188 K CB 1.826 34.310 32.500 -0.027 0.000 1.359 188 K HN 0.365 nan 8.250 nan 0.000 0.441 189 N N 0.256 118.918 118.700 -0.063 0.000 2.294 189 N HA -0.092 4.640 4.740 -0.014 0.000 0.248 189 N C 0.747 176.203 175.510 -0.090 0.000 1.300 189 N CA 0.009 53.001 53.050 -0.096 0.000 0.925 189 N CB 0.216 38.631 38.487 -0.119 0.000 1.188 189 N HN 0.694 nan 8.380 nan 0.000 0.512 190 Q N -1.607 118.114 119.800 -0.131 0.000 2.291 190 Q HA -0.067 4.264 4.340 -0.014 0.000 0.205 190 Q C 1.028 177.011 176.000 -0.028 0.000 0.970 190 Q CA 1.039 56.781 55.803 -0.103 0.000 0.876 190 Q CB -0.268 28.368 28.738 -0.170 0.000 0.935 190 Q HN 0.595 nan 8.270 nan 0.000 0.455 191 I N 0.370 120.930 120.570 -0.016 0.000 3.793 191 I HA 0.232 4.394 4.170 -0.014 0.000 0.315 191 I C 0.969 177.087 176.117 0.001 0.000 1.275 191 I CA 1.106 62.420 61.300 0.023 0.000 1.214 191 I CB 0.340 38.370 38.000 0.051 0.000 1.018 191 I HN 0.485 nan 8.210 nan 0.000 0.439 192 G N 0.110 108.899 108.800 -0.018 0.000 2.163 192 G HA2 -0.195 3.757 3.960 -0.014 0.000 0.213 192 G HA3 -0.195 3.757 3.960 -0.014 0.000 0.213 192 G C -0.097 174.790 174.900 -0.021 0.000 0.991 192 G CA -0.043 45.046 45.100 -0.019 0.000 0.653 192 G HN 0.335 nan 8.290 nan 0.000 0.518 193 D N 1.333 121.717 120.400 -0.026 0.000 2.255 193 D HA 0.400 5.032 4.640 -0.014 0.000 0.249 193 D C 0.698 176.979 176.300 -0.030 0.000 1.078 193 D CA -0.151 53.834 54.000 -0.026 0.000 0.896 193 D CB 0.839 41.623 40.800 -0.027 0.000 1.194 193 D HN 0.426 nan 8.370 nan 0.000 0.429 194 E N 1.043 121.228 120.200 -0.025 0.000 2.414 194 E HA 0.079 4.421 4.350 -0.014 0.000 0.263 194 E C -0.049 176.534 176.600 -0.029 0.000 1.000 194 E CA 0.018 56.403 56.400 -0.024 0.000 0.914 194 E CB 0.808 30.497 29.700 -0.019 0.000 0.948 194 E HN 0.249 nan 8.360 nan 0.000 0.444 195 L N 3.797 125.002 121.223 -0.030 0.000 2.371 195 L HA 0.021 4.353 4.340 -0.014 0.000 0.272 195 L C 1.781 178.635 176.870 -0.027 0.000 1.124 195 L CA -0.525 54.295 54.840 -0.033 0.000 0.816 195 L CB 0.590 42.628 42.059 -0.035 0.000 1.129 195 L HN 0.674 nan 8.230 nan 0.000 0.448 196 D N 1.958 122.342 120.400 -0.028 0.000 2.126 196 D HA -0.204 4.428 4.640 -0.014 0.000 0.190 196 D C -0.058 176.229 176.300 -0.021 0.000 1.001 196 D CA 1.555 55.540 54.000 -0.024 0.000 0.841 196 D CB 0.105 40.889 40.800 -0.027 0.000 0.949 196 D HN 0.608 nan 8.370 nan 0.000 0.446 197 E N 0.840 121.027 120.200 -0.023 0.000 2.260 197 E HA 0.392 4.733 4.350 -0.014 0.000 0.266 197 E C -2.673 173.915 176.600 -0.019 0.000 0.887 197 E CA -2.080 54.309 56.400 -0.019 0.000 0.777 197 E CB 2.654 32.342 29.700 -0.019 0.000 1.205 197 E HN -0.001 nan 8.360 nan 0.000 0.414 198 P HA 0.040 nan 4.420 nan 0.000 0.272 198 P C -0.776 176.519 177.300 -0.008 0.000 1.240 198 P CA -0.388 62.705 63.100 -0.011 0.000 0.791 198 P CB 0.604 32.300 31.700 -0.006 0.000 0.978 199 V N 1.475 121.387 119.914 -0.003 0.000 2.370 199 V HA 0.173 4.285 4.120 -0.014 0.000 0.283 199 V C 0.198 176.306 176.094 0.023 0.000 1.023 199 V CA -0.437 61.864 62.300 0.002 0.000 0.857 199 V CB 1.044 32.862 31.823 -0.008 0.000 0.985 199 V HN 0.541 nan 8.190 nan 0.000 0.443 200 D N 3.630 124.044 120.400 0.024 0.000 2.390 200 D HA 0.234 4.866 4.640 -0.014 0.000 0.249 200 D C 0.601 176.942 176.300 0.068 0.000 1.144 200 D CA 0.121 54.145 54.000 0.040 0.000 0.880 200 D CB 0.878 41.695 40.800 0.029 0.000 1.182 200 D HN 0.486 nan 8.370 nan 0.000 0.451 201 L N 3.175 124.461 121.223 0.105 0.000 2.906 201 L HA 0.413 4.745 4.340 -0.014 0.000 0.255 201 L C 1.159 178.131 176.870 0.171 0.000 1.166 201 L CA -0.017 54.927 54.840 0.173 0.000 0.977 201 L CB -0.424 41.801 42.059 0.277 0.000 1.313 201 L HN 0.771 nan 8.230 nan 0.000 0.549 202 G N 0.965 109.834 108.800 0.115 0.000 2.698 202 G HA2 -0.188 3.764 3.960 -0.014 0.000 0.225 202 G HA3 -0.188 3.764 3.960 -0.014 0.000 0.225 202 G C -0.593 174.367 174.900 0.100 0.000 1.345 202 G CA -0.751 44.408 45.100 0.098 0.000 0.871 202 G HN 0.217 nan 8.290 nan 0.000 0.540 203 E N 1.127 121.381 120.200 0.089 0.000 2.313 203 E HA 0.442 4.783 4.350 -0.014 0.000 0.272 203 E C -2.143 174.516 176.600 0.098 0.000 1.038 203 E CA -1.374 55.089 56.400 0.104 0.000 0.863 203 E CB 0.815 30.564 29.700 0.083 0.000 1.060 203 E HN 0.327 nan 8.360 nan 0.000 0.402 204 P HA -0.027 nan 4.420 nan 0.000 0.268 204 P C -0.556 176.766 177.300 0.036 0.000 1.205 204 P CA 0.132 63.261 63.100 0.049 0.000 0.771 204 P CB 0.425 32.141 31.700 0.027 0.000 0.858 205 L N 2.704 123.937 121.223 0.017 0.000 2.485 205 L HA 0.073 4.405 4.340 -0.014 0.000 0.275 205 L C 1.127 178.002 176.870 0.009 0.000 1.207 205 L CA -0.252 54.598 54.840 0.017 0.000 0.855 205 L CB -0.123 41.945 42.059 0.015 0.000 1.114 205 L HN 0.494 nan 8.230 nan 0.000 0.485 206 D N 0.780 121.184 120.400 0.007 0.000 2.371 206 D HA -0.046 4.586 4.640 -0.014 0.000 0.242 206 D C 0.751 177.042 176.300 -0.015 0.000 1.218 206 D CA -0.451 53.548 54.000 -0.003 0.000 0.945 206 D CB 0.607 41.406 40.800 -0.001 0.000 1.137 206 D HN 0.600 nan 8.370 nan 0.000 0.464 207 E N -0.506 119.679 120.200 -0.026 0.000 2.085 207 E HA -0.313 4.029 4.350 -0.014 0.000 0.194 207 E C 1.532 178.085 176.600 -0.077 0.000 0.994 207 E CA 1.362 57.731 56.400 -0.051 0.000 0.801 207 E CB 0.070 29.737 29.700 -0.054 0.000 0.743 207 E HN 0.606 nan 8.360 nan 0.000 0.453 208 E N -0.230 119.935 120.200 -0.058 0.000 2.110 208 E HA -0.138 4.204 4.350 -0.014 0.000 0.193 208 E C 1.843 178.409 176.600 -0.056 0.000 0.988 208 E CA 2.087 58.449 56.400 -0.063 0.000 0.804 208 E CB -0.262 29.412 29.700 -0.043 0.000 0.745 208 E HN 0.155 nan 8.360 nan 0.000 0.458 209 T N 0.839 115.372 114.554 -0.035 0.000 2.857 209 T HA -0.032 4.310 4.350 -0.014 0.000 0.266 209 T C 1.809 176.497 174.700 -0.021 0.000 1.048 209 T CA 1.094 63.181 62.100 -0.022 0.000 1.139 209 T CB -0.218 68.646 68.868 -0.006 0.000 0.874 209 T HN 0.111 nan 8.240 nan 0.000 0.455 210 L N 0.474 121.684 121.223 -0.020 0.000 2.012 210 L HA -0.125 4.207 4.340 -0.014 0.000 0.210 210 L C 2.706 179.555 176.870 -0.035 0.000 1.073 210 L CA 1.023 55.864 54.840 0.002 0.000 0.748 210 L CB -0.581 41.498 42.059 0.033 0.000 0.891 210 L HN 0.244 nan 8.230 nan 0.000 0.431 211 M N -0.877 118.644 119.600 -0.132 0.000 2.213 211 M HA -0.158 4.314 4.480 -0.014 0.000 0.263 211 M C 2.175 178.423 176.300 -0.086 0.000 1.062 211 M CA 1.458 56.648 55.300 -0.183 0.000 1.105 211 M CB -1.052 31.402 32.600 -0.244 0.000 1.385 211 M HN 0.241 nan 8.290 nan 0.000 0.417 212 E N 0.409 120.573 120.200 -0.060 0.000 2.150 212 E HA -0.130 4.211 4.350 -0.014 0.000 0.193 212 E C 1.708 178.284 176.600 -0.039 0.000 0.985 212 E CA 0.972 57.346 56.400 -0.044 0.000 0.814 212 E CB -0.022 29.656 29.700 -0.036 0.000 0.752 212 E HN 0.558 nan 8.360 nan 0.000 0.466 213 K N 0.115 120.502 120.400 -0.021 0.000 2.361 213 K HA 0.070 4.382 4.320 -0.014 0.000 0.194 213 K C 1.006 177.624 176.600 0.031 0.000 1.032 213 K CA -0.015 56.264 56.287 -0.013 0.000 1.048 213 K CB 0.601 33.108 32.500 0.011 0.000 0.842 213 K HN -0.106 nan 8.250 nan 0.000 0.526 214 T N 0.837 115.418 114.554 0.045 0.000 2.899 214 T HA 0.038 4.380 4.350 -0.014 0.000 0.295 214 T C 1.079 175.787 174.700 0.013 0.000 1.033 214 T CA 0.068 62.217 62.100 0.081 0.000 1.084 214 T CB 0.974 69.958 68.868 0.192 0.000 0.979 214 T HN 0.295 nan 8.240 nan 0.000 0.532 215 T N 2.093 116.637 114.554 -0.017 0.000 3.085 215 T HA 0.363 4.705 4.350 -0.014 0.000 0.264 215 T C 0.542 175.124 174.700 -0.196 0.000 1.019 215 T CA -0.387 61.639 62.100 -0.123 0.000 0.910 215 T CB -0.269 68.545 68.868 -0.091 0.000 1.059 215 T HN 0.524 nan 8.240 nan 0.000 0.542 216 I N 1.786 122.283 120.570 -0.122 0.000 2.385 216 I HA 0.455 4.617 4.170 -0.014 0.000 0.294 216 I C -0.970 175.100 176.117 -0.079 0.000 0.988 216 I CA -1.575 59.653 61.300 -0.119 0.000 1.265 216 I CB 1.219 39.139 38.000 -0.134 0.000 1.388 216 I HN 0.158 nan 8.210 nan 0.000 0.480 217 Y N 6.955 127.257 120.300 0.003 0.000 2.316 217 Y HA 0.518 5.063 4.550 -0.010 0.000 0.331 217 Y C 0.107 176.025 175.900 0.030 0.000 1.083 217 Y CA -0.255 57.884 58.100 0.066 0.000 1.206 217 Y CB 0.872 39.395 38.460 0.106 0.000 1.195 217 Y HN 0.438 nan 8.280 nan 0.000 0.497 218 R N 0.845 121.491 120.500 0.242 0.000 2.739 218 R HA 0.286 4.618 4.340 -0.014 0.000 0.271 218 R C 0.152 176.563 176.300 0.186 0.000 1.010 218 R CA -0.840 55.344 56.100 0.141 0.000 0.897 218 R CB 1.763 32.072 30.300 0.015 0.000 1.236 218 R HN 0.537 nan 8.270 nan 0.000 0.466 219 V N 1.243 121.236 119.914 0.132 0.000 2.392 219 V HA -0.219 3.893 4.120 -0.014 0.000 0.249 219 V C 0.960 177.141 176.094 0.145 0.000 1.059 219 V CA 2.710 65.083 62.300 0.120 0.000 1.051 219 V CB -0.285 31.588 31.823 0.082 0.000 0.658 219 V HN 0.889 nan 8.190 nan 0.000 0.455 220 D N -1.331 119.188 120.400 0.199 0.000 2.328 220 D HA 0.203 4.835 4.640 -0.014 0.000 0.221 220 D C 1.004 177.456 176.300 0.253 0.000 1.072 220 D CA 0.896 55.028 54.000 0.220 0.000 0.850 220 D CB 0.217 41.170 40.800 0.255 0.000 0.922 220 D HN 0.475 nan 8.370 nan 0.000 0.516 221 G N -0.164 108.817 108.800 0.302 0.000 3.069 221 G HA2 0.283 4.234 3.960 -0.014 0.000 0.205 221 G HA3 0.283 4.234 3.960 -0.014 0.000 0.205 221 G C -0.679 174.322 174.900 0.168 0.000 1.771 221 G CA -0.596 44.630 45.100 0.210 0.000 0.739 221 G HN 0.103 nan 8.290 nan 0.000 0.784 222 E N 0.662 120.990 120.200 0.214 0.000 2.145 222 E HA 0.568 4.909 4.350 -0.014 0.000 0.270 222 E C -0.460 176.342 176.600 0.336 0.000 0.906 222 E CA -0.616 55.923 56.400 0.233 0.000 0.761 222 E CB 1.991 31.830 29.700 0.232 0.000 1.116 222 E HN 0.507 nan 8.360 nan 0.000 0.408 223 A N 2.655 125.615 122.820 0.234 0.000 2.354 223 A HA 0.043 4.355 4.320 -0.014 0.000 0.269 223 A C 0.295 177.948 177.584 0.115 0.000 1.109 223 A CA -0.227 51.926 52.037 0.193 0.000 0.800 223 A CB 0.170 19.231 19.000 0.101 0.000 1.045 223 A HN 0.859 nan 8.150 nan 0.000 0.489 224 Y N 2.863 123.033 120.300 -0.216 0.000 2.165 224 Y HA -0.277 4.269 4.550 -0.006 0.000 0.286 224 Y C 2.478 178.176 175.900 -0.336 0.000 1.155 224 Y CA 2.581 60.266 58.100 -0.692 0.000 1.164 224 Y CB -0.164 37.904 38.460 -0.654 0.000 0.978 224 Y HN 0.829 nan 8.280 nan 0.000 0.513 225 R N -0.506 119.863 120.500 -0.218 0.000 2.159 225 R HA -0.147 4.185 4.340 -0.014 0.000 0.237 225 R C 1.023 177.203 176.300 -0.200 0.000 1.131 225 R CA 1.839 57.790 56.100 -0.248 0.000 0.982 225 R CB -0.592 29.640 30.300 -0.113 0.000 0.868 225 R HN 0.258 nan 8.270 nan 0.000 0.453 226 D N 0.585 120.910 120.400 -0.124 0.000 2.348 226 D HA -0.043 4.589 4.640 -0.014 0.000 0.211 226 D C -0.137 176.123 176.300 -0.067 0.000 0.998 226 D CA 0.622 54.582 54.000 -0.066 0.000 0.873 226 D CB -0.077 40.723 40.800 -0.000 0.000 0.925 226 D HN 0.170 nan 8.370 nan 0.000 0.524 227 D N 1.179 121.506 120.400 -0.121 0.000 2.619 227 D HA -0.008 4.624 4.640 -0.014 0.000 0.224 227 D C 1.786 177.994 176.300 -0.153 0.000 1.133 227 D CA -0.201 53.762 54.000 -0.062 0.000 1.017 227 D CB 0.401 41.240 40.800 0.065 0.000 1.077 227 D HN -0.093 nan 8.370 nan 0.000 0.503 228 V N 0.470 120.312 119.914 -0.120 0.000 2.490 228 V HA -0.194 3.918 4.120 -0.014 0.000 0.250 228 V C 1.703 177.724 176.094 -0.122 0.000 1.061 228 V CA 1.269 63.483 62.300 -0.143 0.000 1.064 228 V CB -0.540 31.226 31.823 -0.096 0.000 0.670 228 V HN 0.251 nan 8.190 nan 0.000 0.461 229 E N 1.303 121.459 120.200 -0.073 0.000 2.150 229 E HA -0.047 4.295 4.350 -0.014 0.000 0.193 229 E C 2.385 178.940 176.600 -0.075 0.000 0.985 229 E CA 1.232 57.596 56.400 -0.060 0.000 0.814 229 E CB -0.348 29.334 29.700 -0.030 0.000 0.752 229 E HN 0.737 nan 8.360 nan 0.000 0.466 230 A N 1.030 123.813 122.820 -0.062 0.000 1.898 230 A HA -0.110 4.201 4.320 -0.014 0.000 0.216 230 A C 2.501 180.038 177.584 -0.079 0.000 1.181 230 A CA 0.924 52.939 52.037 -0.036 0.000 0.620 230 A CB -0.562 18.546 19.000 0.180 0.000 0.819 230 A HN 0.102 nan 8.150 nan 0.000 0.442 231 V N 0.311 120.063 119.914 -0.270 0.000 2.343 231 V HA -0.292 3.819 4.120 -0.014 0.000 0.247 231 V C 2.531 178.541 176.094 -0.140 0.000 1.051 231 V CA 2.354 64.456 62.300 -0.330 0.000 1.036 231 V CB -0.779 30.747 31.823 -0.494 0.000 0.654 231 V HN 0.814 nan 8.190 nan 0.000 0.451 232 E N 0.106 120.234 120.200 -0.119 0.000 2.085 232 E HA -0.232 4.110 4.350 -0.014 0.000 0.194 232 E C 2.224 178.794 176.600 -0.049 0.000 0.994 232 E CA 1.638 57.993 56.400 -0.074 0.000 0.801 232 E CB -0.052 29.608 29.700 -0.066 0.000 0.743 232 E HN 0.449 nan 8.360 nan 0.000 0.453 233 I N 0.718 121.253 120.570 -0.058 0.000 2.226 233 I HA -0.227 3.934 4.170 -0.014 0.000 0.245 233 I C 2.523 178.630 176.117 -0.018 0.000 1.100 233 I CA 1.108 62.378 61.300 -0.050 0.000 1.374 233 I CB -0.967 36.977 38.000 -0.093 0.000 1.057 233 I HN 0.356 nan 8.210 nan 0.000 0.413 234 M N 0.911 120.514 119.600 0.006 0.000 2.117 234 M HA -0.223 4.249 4.480 -0.014 0.000 0.262 234 M C 2.271 178.603 176.300 0.053 0.000 1.065 234 M CA 1.827 57.157 55.300 0.051 0.000 1.114 234 M CB -0.478 32.195 32.600 0.122 0.000 1.361 234 M HN 0.186 nan 8.290 nan 0.000 0.408 235 Q N -0.918 118.898 119.800 0.026 0.000 2.124 235 Q HA -0.221 4.110 4.340 -0.014 0.000 0.202 235 Q C 2.256 178.298 176.000 0.069 0.000 0.977 235 Q CA 1.729 57.557 55.803 0.041 0.000 0.850 235 Q CB -0.425 28.312 28.738 -0.001 0.000 0.901 235 Q HN 0.572 nan 8.270 nan 0.000 0.429 236 R N 0.977 121.496 120.500 0.031 0.000 2.083 236 R HA -0.170 4.162 4.340 -0.014 0.000 0.237 236 R C 2.105 178.423 176.300 0.031 0.000 1.137 236 R CA 1.431 57.544 56.100 0.022 0.000 0.951 236 R CB -0.263 30.037 30.300 -0.001 0.000 0.851 236 R HN 0.229 nan 8.270 nan 0.000 0.434 237 I N -0.151 120.441 120.570 0.037 0.000 2.226 237 I HA -0.284 3.877 4.170 -0.014 0.000 0.245 237 I C 2.457 178.604 176.117 0.050 0.000 1.100 237 I CA 1.685 63.006 61.300 0.034 0.000 1.374 237 I CB -0.456 37.564 38.000 0.033 0.000 1.057 237 I HN 0.367 nan 8.210 nan 0.000 0.413 238 H N 0.642 119.711 119.070 -0.001 0.000 2.319 238 H HA -0.154 4.394 4.556 -0.014 0.000 0.299 238 H C 2.148 177.477 175.328 0.001 0.000 1.092 238 H CA 2.174 58.222 56.048 0.000 0.000 1.302 238 H CB -0.172 29.590 29.762 0.000 0.000 1.373 238 H HN 0.045 nan 8.280 nan 0.000 0.497 239 V N 0.660 120.575 119.914 0.002 0.000 2.295 239 V HA -0.250 3.862 4.120 -0.014 0.000 0.246 239 V C 2.715 178.767 176.094 -0.070 0.000 1.049 239 V CA 1.892 64.162 62.300 -0.051 0.000 1.024 239 V CB -0.640 31.196 31.823 0.022 0.000 0.648 239 V HN 0.413 nan 8.190 nan 0.000 0.447 240 L N -0.680 120.521 121.223 -0.036 0.000 2.083 240 L HA -0.163 4.169 4.340 -0.014 0.000 0.209 240 L C 2.792 179.638 176.870 -0.039 0.000 1.083 240 L CA 1.584 56.409 54.840 -0.026 0.000 0.752 240 L CB -0.630 41.421 42.059 -0.012 0.000 0.899 240 L HN 0.243 nan 8.230 nan 0.000 0.433 241 R N -0.394 120.069 120.500 -0.062 0.000 2.081 241 R HA -0.124 4.207 4.340 -0.014 0.000 0.235 241 R C 2.543 178.793 176.300 -0.083 0.000 1.131 241 R CA 1.640 57.701 56.100 -0.065 0.000 0.960 241 R CB -0.380 29.878 30.300 -0.069 0.000 0.856 241 R HN 0.272 nan 8.270 nan 0.000 0.436 242 S N 1.057 116.661 115.700 -0.161 0.000 2.356 242 S HA -0.200 4.262 4.470 -0.014 0.000 0.223 242 S C 1.919 176.502 174.600 -0.028 0.000 1.032 242 S CA 1.295 59.407 58.200 -0.146 0.000 1.005 242 S CB -0.180 62.873 63.200 -0.243 0.000 0.867 242 S HN 0.380 nan 8.310 nan 0.000 0.449 243 Q N 0.348 120.141 119.800 -0.011 0.000 2.079 243 Q HA -0.046 4.286 4.340 -0.014 0.000 0.200 243 Q C 2.554 178.605 176.000 0.086 0.000 0.974 243 Q CA 1.255 57.099 55.803 0.068 0.000 0.840 243 Q CB -0.557 28.208 28.738 0.044 0.000 0.898 243 Q HN 0.632 nan 8.270 nan 0.000 0.430 244 G N 0.461 109.280 108.800 0.031 0.000 2.440 244 G HA2 -0.241 3.711 3.960 -0.014 0.000 0.218 244 G HA3 -0.241 3.711 3.960 -0.014 0.000 0.218 244 G C 1.346 176.262 174.900 0.026 0.000 1.154 244 G CA 0.814 45.924 45.100 0.018 0.000 0.767 244 G HN 0.482 nan 8.290 nan 0.000 0.552 245 G N -0.031 108.794 108.800 0.040 0.000 2.443 245 G HA2 -0.121 3.831 3.960 -0.014 0.000 0.219 245 G HA3 -0.121 3.831 3.960 -0.014 0.000 0.219 245 G C 1.522 176.486 174.900 0.107 0.000 1.131 245 G CA 0.900 46.031 45.100 0.052 0.000 0.775 245 G HN 0.367 nan 8.290 nan 0.000 0.547 246 F N 2.364 122.297 119.950 -0.028 0.000 2.123 246 F HA 0.184 4.703 4.527 -0.013 0.000 0.289 246 F C 0.726 176.516 175.800 -0.017 0.000 1.099 246 F CA 0.898 58.885 58.000 -0.021 0.000 1.234 246 F CB 0.002 38.988 39.000 -0.023 0.000 1.034 246 F HN 0.337 nan 8.300 nan 0.000 0.479 247 N N -0.313 118.268 118.700 -0.198 0.000 2.591 247 N HA 0.313 5.045 4.740 -0.014 0.000 0.263 247 N C -1.881 173.570 175.510 -0.098 0.000 1.308 247 N CA -0.719 52.165 53.050 -0.277 0.000 0.837 247 N CB 1.363 39.542 38.487 -0.513 0.000 1.548 247 N HN 0.292 nan 8.380 nan 0.000 0.493 248 L N 0.000 121.172 121.223 -0.086 0.000 2.949 248 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 248 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 248 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502