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 3m2u_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 SQGGFN 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 0.000 177.305 177.584 -0.465 0.000 1.274 2 A CA 0.000 51.793 52.037 -0.407 0.000 0.836 2 A CB 0.000 18.575 19.000 -0.708 0.000 0.831 3 Q N -0.311 119.240 119.800 -0.415 0.000 2.392 3 Q HA 0.259 4.591 4.340 -0.013 0.000 0.219 3 Q C 0.566 176.552 176.000 -0.023 0.000 0.895 3 Q CA 1.165 56.868 55.803 -0.167 0.000 0.929 3 Q CB -0.013 28.688 28.738 -0.062 0.000 1.077 3 Q HN 1.119 nan 8.270 nan 0.000 0.532 4 Y N -1.531 118.813 120.300 0.074 0.000 2.760 4 Y HA -0.370 4.171 4.550 -0.014 0.000 0.484 4 Y C 0.040 176.063 175.900 0.205 0.000 1.172 4 Y CA 1.845 60.016 58.100 0.119 0.000 2.808 4 Y CB -1.364 37.161 38.460 0.110 0.000 0.948 4 Y HN 0.472 nan 8.280 nan 0.000 0.551 5 Y N 1.509 121.910 120.300 0.169 0.000 2.521 5 Y HA 0.575 5.118 4.550 -0.012 0.000 0.328 5 Y C -2.746 173.216 175.900 0.103 0.000 1.151 5 Y CA -2.431 55.745 58.100 0.128 0.000 1.054 5 Y CB 1.813 40.355 38.460 0.135 0.000 1.338 5 Y HN -0.189 nan 8.280 nan 0.000 0.453 6 P HA 0.731 nan 4.420 nan 0.000 0.280 6 P C -0.544 176.736 177.300 -0.034 0.000 1.272 6 P CA 0.034 63.035 63.100 -0.164 0.000 0.819 6 P CB 1.930 33.496 31.700 -0.222 0.000 1.122 7 G N -0.635 108.195 108.800 0.049 0.000 2.362 7 G HA2 0.180 4.132 3.960 -0.013 0.000 0.656 7 G HA3 0.180 4.132 3.960 -0.013 0.000 0.656 7 G C -0.133 174.843 174.900 0.126 0.000 1.376 7 G CA -0.006 45.171 45.100 0.128 0.000 0.971 7 G HN 0.715 nan 8.290 nan 0.000 0.636 8 T N -2.711 111.918 114.554 0.125 0.000 3.170 8 T HA 0.521 4.863 4.350 -0.013 0.000 0.288 8 T C 0.991 175.750 174.700 0.099 0.000 0.992 8 T CA 1.111 63.263 62.100 0.088 0.000 0.909 8 T CB 0.012 68.913 68.868 0.056 0.000 1.133 8 T HN 1.598 nan 8.240 nan 0.000 0.530 9 T N -0.349 114.295 114.554 0.149 0.000 2.881 9 T HA 0.471 4.813 4.350 -0.013 0.000 0.278 9 T C 1.116 175.860 174.700 0.073 0.000 0.982 9 T CA -0.908 61.275 62.100 0.138 0.000 0.989 9 T CB 1.832 70.853 68.868 0.255 0.000 1.058 9 T HN 0.019 nan 8.240 nan 0.000 0.529 10 K N 0.001 120.424 120.400 0.039 0.000 2.063 10 K HA -0.075 4.237 4.320 -0.013 0.000 0.208 10 K C 2.238 178.806 176.600 -0.054 0.000 1.048 10 K CA 1.036 57.318 56.287 -0.009 0.000 0.928 10 K CB -0.665 31.826 32.500 -0.016 0.000 0.713 10 K HN 0.361 nan 8.250 nan 0.000 0.442 11 V N 1.600 121.460 119.914 -0.090 0.000 2.282 11 V HA -0.326 3.786 4.120 -0.013 0.000 0.249 11 V C 2.408 178.389 176.094 -0.189 0.000 1.057 11 V CA 2.207 64.358 62.300 -0.248 0.000 1.032 11 V CB -0.754 30.674 31.823 -0.657 0.000 0.645 11 V HN 0.412 nan 8.190 nan 0.000 0.447 12 A N -0.750 122.056 122.820 -0.024 0.000 1.902 12 A HA -0.300 4.012 4.320 -0.013 0.000 0.217 12 A C 2.164 179.790 177.584 0.069 0.000 1.181 12 A CA 2.174 54.296 52.037 0.142 0.000 0.623 12 A CB -0.580 18.616 19.000 0.326 0.000 0.818 12 A HN 0.545 nan 8.150 nan 0.000 0.443 13 Q N 0.519 120.329 119.800 0.016 0.000 2.124 13 Q HA -0.149 4.183 4.340 -0.013 0.000 0.202 13 Q C 1.675 177.579 176.000 -0.160 0.000 0.977 13 Q CA 2.045 57.822 55.803 -0.043 0.000 0.850 13 Q CB -0.389 28.320 28.738 -0.047 0.000 0.901 13 Q HN 0.672 nan 8.270 nan 0.000 0.429 14 N N 0.004 118.600 118.700 -0.173 0.000 2.166 14 N HA -0.119 4.613 4.740 -0.013 0.000 0.186 14 N C 1.580 176.974 175.510 -0.194 0.000 1.019 14 N CA 1.222 54.114 53.050 -0.263 0.000 0.856 14 N CB -0.224 38.160 38.487 -0.171 0.000 0.993 14 N HN 0.305 nan 8.380 nan 0.000 0.426 15 R N 0.774 121.201 120.500 -0.123 0.000 2.081 15 R HA 0.051 4.383 4.340 -0.013 0.000 0.235 15 R C 2.247 178.486 176.300 -0.103 0.000 1.131 15 R CA 0.923 56.955 56.100 -0.113 0.000 0.960 15 R CB -0.108 30.001 30.300 -0.318 0.000 0.856 15 R HN 0.265 nan 8.270 nan 0.000 0.436 16 R N 0.352 120.807 120.500 -0.076 0.000 2.081 16 R HA -0.062 4.270 4.340 -0.013 0.000 0.235 16 R C 1.938 178.057 176.300 -0.301 0.000 1.131 16 R CA 1.297 57.358 56.100 -0.066 0.000 0.960 16 R CB -0.304 30.031 30.300 0.058 0.000 0.856 16 R HN 0.244 nan 8.270 nan 0.000 0.436 17 N N 0.483 118.918 118.700 -0.443 0.000 2.104 17 N HA -0.152 4.580 4.740 -0.013 0.000 0.190 17 N C 1.580 176.701 175.510 -0.648 0.000 1.024 17 N CA 1.322 53.860 53.050 -0.853 0.000 0.853 17 N CB -0.402 37.095 38.487 -1.650 0.000 1.008 17 N HN 0.093 nan 8.380 nan 0.000 0.424 18 F N 0.877 120.545 119.950 -0.470 0.000 2.171 18 F HA -0.124 4.395 4.527 -0.014 0.000 0.300 18 F C 2.432 178.085 175.800 -0.244 0.000 1.090 18 F CA 0.539 58.329 58.000 -0.350 0.000 1.293 18 F CB -0.588 38.193 39.000 -0.366 0.000 1.013 18 F HN 0.067 nan 8.300 nan 0.000 0.486 19 C N -0.766 118.431 119.300 -0.172 0.000 2.446 19 C HA -0.042 4.410 4.460 -0.013 0.000 0.279 19 C C 1.259 175.899 174.990 -0.585 0.000 1.366 19 C CA -0.034 58.767 59.018 -0.361 0.000 1.763 19 C CB -1.297 26.109 27.740 -0.557 0.000 1.929 19 C HN 0.249 nan 8.230 nan 0.000 0.509 20 N N 1.396 119.716 118.700 -0.633 0.000 2.405 20 N HA 0.117 4.850 4.740 -0.013 0.000 0.260 20 N C -1.825 173.641 175.510 -0.074 0.000 1.152 20 N CA -1.767 51.028 53.050 -0.425 0.000 0.948 20 N CB 1.026 39.384 38.487 -0.215 0.000 1.111 20 N HN 0.159 nan 8.380 nan 0.000 0.485 21 P HA -0.052 nan 4.420 nan 0.000 0.225 21 P C 0.431 177.763 177.300 0.053 0.000 1.148 21 P CA 1.029 64.145 63.100 0.027 0.000 0.779 21 P CB 0.374 32.094 31.700 0.033 0.000 0.780 22 E N -1.801 118.445 120.200 0.077 0.000 2.208 22 E HA -0.136 4.206 4.350 -0.013 0.000 0.193 22 E C 0.381 177.021 176.600 0.067 0.000 0.988 22 E CA 0.183 56.626 56.400 0.071 0.000 0.828 22 E CB -0.312 29.440 29.700 0.086 0.000 0.763 22 E HN 0.299 nan 8.360 nan 0.000 0.478 23 Y N 2.345 122.618 120.300 -0.045 0.000 2.436 23 Y HA 0.020 4.562 4.550 -0.012 0.000 0.336 23 Y C 0.035 175.893 175.900 -0.071 0.000 1.049 23 Y CA -0.384 57.671 58.100 -0.074 0.000 1.294 23 Y CB 0.478 38.859 38.460 -0.131 0.000 1.179 23 Y HN -0.190 nan 8.280 nan 0.000 0.520 24 E N 7.372 127.179 120.200 -0.654 0.000 2.104 24 E HA 0.164 4.506 4.350 -0.013 0.000 0.278 24 E C -0.747 175.393 176.600 -0.766 0.000 1.127 24 E CA -0.451 55.637 56.400 -0.519 0.000 0.897 24 E CB 0.251 29.738 29.700 -0.356 0.000 1.043 24 E HN 0.772 nan 8.360 nan 0.000 0.410 25 L N 4.250 125.258 121.223 -0.357 0.000 2.640 25 L HA -0.068 4.264 4.340 -0.013 0.000 0.280 25 L C 0.924 177.706 176.870 -0.147 0.000 1.229 25 L CA 0.701 55.451 54.840 -0.150 0.000 0.919 25 L CB 0.041 42.151 42.059 0.085 0.000 1.168 25 L HN 0.601 nan 8.230 nan 0.000 0.496 26 E N 4.457 124.590 120.200 -0.112 0.000 2.299 26 E HA 0.014 4.356 4.350 -0.013 0.000 0.272 26 E C -0.242 176.363 176.600 0.008 0.000 1.043 26 E CA -0.397 55.965 56.400 -0.063 0.000 0.895 26 E CB 0.637 30.317 29.700 -0.034 0.000 1.011 26 E HN 0.339 nan 8.360 nan 0.000 0.432 27 K N 5.002 125.407 120.400 0.008 0.000 2.258 27 K HA 0.140 4.452 4.320 -0.013 0.000 0.284 27 K C 0.312 176.940 176.600 0.048 0.000 1.051 27 K CA -0.208 56.105 56.287 0.044 0.000 0.923 27 K CB 0.552 33.071 32.500 0.033 0.000 1.046 27 K HN 0.632 nan 8.250 nan 0.000 0.474 28 L N 4.385 125.653 121.223 0.076 0.000 2.672 28 L HA 0.223 4.555 4.340 -0.013 0.000 0.236 28 L C 0.523 177.440 176.870 0.079 0.000 1.092 28 L CA -0.227 54.659 54.840 0.076 0.000 0.887 28 L CB 0.142 42.261 42.059 0.100 0.000 1.168 28 L HN 0.671 nan 8.230 nan 0.000 0.502 29 R N -0.283 120.268 120.500 0.085 0.000 2.692 29 R HA 0.517 4.849 4.340 -0.013 0.000 0.269 29 R C -1.448 174.890 176.300 0.064 0.000 1.030 29 R CA -0.793 55.354 56.100 0.079 0.000 0.882 29 R CB 1.759 32.125 30.300 0.111 0.000 1.250 29 R HN -0.232 nan 8.270 nan 0.000 0.465 30 E N 2.039 122.268 120.200 0.048 0.000 2.171 30 E HA 0.522 4.864 4.350 -0.013 0.000 0.271 30 E C -1.267 175.351 176.600 0.029 0.000 0.916 30 E CA -0.668 55.753 56.400 0.034 0.000 0.774 30 E CB 1.387 31.102 29.700 0.024 0.000 1.128 30 E HN 0.556 nan 8.360 nan 0.000 0.403 31 I N 3.469 124.051 120.570 0.019 0.000 2.498 31 I HA 0.289 4.451 4.170 -0.013 0.000 0.290 31 I C -0.020 176.096 176.117 -0.003 0.000 1.032 31 I CA -1.020 60.284 61.300 0.007 0.000 1.073 31 I CB 2.039 40.039 38.000 -0.000 0.000 1.251 31 I HN 0.623 nan 8.210 nan 0.000 0.426 32 S N 2.751 118.446 115.700 -0.007 0.000 2.600 32 S HA 0.122 4.584 4.470 -0.013 0.000 0.265 32 S C 0.600 175.189 174.600 -0.018 0.000 1.325 32 S CA -0.487 57.706 58.200 -0.011 0.000 1.002 32 S CB 1.099 64.291 63.200 -0.013 0.000 0.921 32 S HN 0.577 nan 8.310 nan 0.000 0.554 33 D N 0.844 121.234 120.400 -0.017 0.000 2.123 33 D HA -0.143 4.489 4.640 -0.013 0.000 0.196 33 D C 1.751 178.033 176.300 -0.030 0.000 0.992 33 D CA 1.763 55.751 54.000 -0.020 0.000 0.833 33 D CB -0.421 40.372 40.800 -0.012 0.000 0.954 33 D HN 0.891 nan 8.370 nan 0.000 0.455 34 E N 0.362 120.542 120.200 -0.033 0.000 2.077 34 E HA -0.187 4.155 4.350 -0.013 0.000 0.193 34 E C 1.193 177.764 176.600 -0.049 0.000 0.989 34 E CA 1.133 57.507 56.400 -0.042 0.000 0.800 34 E CB 0.186 29.863 29.700 -0.038 0.000 0.746 34 E HN 0.079 nan 8.360 nan 0.000 0.452 35 D N -0.232 120.143 120.400 -0.042 0.000 2.183 35 D HA -0.102 4.530 4.640 -0.013 0.000 0.203 35 D C 2.000 178.262 176.300 -0.064 0.000 0.969 35 D CA 0.624 54.596 54.000 -0.047 0.000 0.842 35 D CB 0.039 40.819 40.800 -0.033 0.000 0.957 35 D HN 0.096 nan 8.370 nan 0.000 0.484 36 V N 0.536 120.414 119.914 -0.060 0.000 2.343 36 V HA -0.196 3.916 4.120 -0.013 0.000 0.247 36 V C 2.615 178.652 176.094 -0.096 0.000 1.051 36 V CA 0.976 63.229 62.300 -0.078 0.000 1.036 36 V CB -0.408 31.378 31.823 -0.062 0.000 0.654 36 V HN 0.066 nan 8.190 nan 0.000 0.451 37 V N -0.258 119.608 119.914 -0.080 0.000 2.407 37 V HA -0.280 3.832 4.120 -0.013 0.000 0.248 37 V C 2.434 178.453 176.094 -0.125 0.000 1.055 37 V CA 2.035 64.280 62.300 -0.091 0.000 1.049 37 V CB -0.684 31.094 31.823 -0.074 0.000 0.662 37 V HN 0.551 nan 8.190 nan 0.000 0.455 38 K N -0.132 120.204 120.400 -0.107 0.000 2.026 38 K HA -0.126 4.186 4.320 -0.013 0.000 0.208 38 K C 2.040 178.555 176.600 -0.142 0.000 1.048 38 K CA 1.699 57.920 56.287 -0.110 0.000 0.929 38 K CB -0.332 32.121 32.500 -0.079 0.000 0.713 38 K HN 0.367 nan 8.250 nan 0.000 0.439 39 I N 1.169 121.654 120.570 -0.143 0.000 2.208 39 I HA -0.303 3.859 4.170 -0.013 0.000 0.245 39 I C 2.201 178.162 176.117 -0.260 0.000 1.097 39 I CA 1.204 62.402 61.300 -0.170 0.000 1.363 39 I CB -0.249 37.658 38.000 -0.156 0.000 1.051 39 I HN 0.145 nan 8.210 nan 0.000 0.413 40 L N 0.321 121.356 121.223 -0.313 0.000 2.017 40 L HA -0.137 4.195 4.340 -0.013 0.000 0.208 40 L C 1.846 178.251 176.870 -0.774 0.000 1.073 40 L CA 1.422 55.932 54.840 -0.550 0.000 0.745 40 L CB -0.879 40.921 42.059 -0.433 0.000 0.894 40 L HN 0.545 nan 8.230 nan 0.000 0.432 41 G N -1.590 106.915 108.800 -0.493 0.000 2.143 41 G HA2 -0.267 3.686 3.960 -0.013 0.000 0.249 41 G HA3 -0.267 3.686 3.960 -0.013 0.000 0.249 41 G C 0.591 175.299 174.900 -0.321 0.000 0.981 41 G CA 0.472 45.356 45.100 -0.360 0.000 0.665 41 G HN 0.451 nan 8.290 nan 0.000 0.528 42 H N -0.034 118.972 119.070 -0.107 0.000 2.520 42 H HA 0.157 4.705 4.556 -0.013 0.000 0.279 42 H C 1.719 177.014 175.328 -0.054 0.000 0.990 42 H CA 1.446 57.449 56.048 -0.075 0.000 1.288 42 H CB 0.439 30.150 29.762 -0.084 0.000 1.446 42 H HN 0.857 nan 8.280 nan 0.000 0.538 43 R N -0.225 120.288 120.500 0.023 0.000 2.799 43 R HA 0.721 5.053 4.340 -0.013 0.000 0.270 43 R C -1.178 175.085 176.300 -0.062 0.000 1.010 43 R CA -0.937 55.150 56.100 -0.022 0.000 0.916 43 R CB 1.579 31.852 30.300 -0.045 0.000 1.228 43 R HN -0.031 nan 8.270 nan 0.000 0.469 44 A N 1.857 124.637 122.820 -0.067 0.000 2.327 44 A HA 0.511 4.823 4.320 -0.013 0.000 0.283 44 A C -2.215 175.316 177.584 -0.089 0.000 1.127 44 A CA -1.868 50.127 52.037 -0.070 0.000 0.810 44 A CB 0.015 18.981 19.000 -0.057 0.000 1.066 44 A HN 0.548 nan 8.150 nan 0.000 0.492 45 P HA 0.151 nan 4.420 nan 0.000 0.261 45 P C 1.095 178.343 177.300 -0.086 0.000 1.165 45 P CA 2.193 65.241 63.100 -0.086 0.000 0.759 45 P CB 0.421 32.081 31.700 -0.066 0.000 0.772 46 G N 1.740 110.477 108.800 -0.104 0.000 2.241 46 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.244 46 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.244 46 G C 0.190 175.025 174.900 -0.107 0.000 0.998 46 G CA -0.033 45.010 45.100 -0.093 0.000 0.621 46 G HN 0.640 nan 8.290 nan 0.000 0.519 47 E N 1.283 121.406 120.200 -0.129 0.000 2.313 47 E HA 0.388 4.730 4.350 -0.013 0.000 0.276 47 E C 0.135 176.618 176.600 -0.195 0.000 1.031 47 E CA -0.594 55.730 56.400 -0.126 0.000 0.857 47 E CB 0.416 30.053 29.700 -0.104 0.000 1.040 47 E HN 0.307 nan 8.360 nan 0.000 0.408 48 E N 2.577 122.690 120.200 -0.145 0.000 2.404 48 E HA -0.016 4.326 4.350 -0.013 0.000 0.261 48 E C -0.664 175.843 176.600 -0.156 0.000 1.074 48 E CA 0.166 56.473 56.400 -0.155 0.000 0.917 48 E CB 0.229 29.898 29.700 -0.052 0.000 0.965 48 E HN 0.415 nan 8.360 nan 0.000 0.433 49 Y N 1.620 121.904 120.300 -0.028 0.000 2.632 49 Y HA 0.045 4.587 4.550 -0.013 0.000 0.329 49 Y C -1.530 174.346 175.900 -0.039 0.000 1.174 49 Y CA -1.062 57.017 58.100 -0.035 0.000 1.469 49 Y CB -0.513 37.922 38.460 -0.042 0.000 1.242 49 Y HN 0.246 nan 8.280 nan 0.000 0.540 50 P HA 0.223 nan 4.420 nan 0.000 0.274 50 P C -0.843 176.470 177.300 0.022 0.000 1.246 50 P CA -0.349 62.776 63.100 0.042 0.000 0.795 50 P CB 0.903 32.617 31.700 0.022 0.000 1.006 51 S N -0.345 115.348 115.700 -0.012 0.000 2.566 51 S HA 0.304 4.766 4.470 -0.013 0.000 0.298 51 S C 0.505 175.063 174.600 -0.070 0.000 1.083 51 S CA -0.611 57.551 58.200 -0.064 0.000 0.978 51 S CB 1.824 64.990 63.200 -0.058 0.000 1.073 51 S HN 0.283 nan 8.310 nan 0.000 0.491 52 V N 1.438 121.271 119.914 -0.136 0.000 3.263 52 V HA 0.213 4.325 4.120 -0.013 0.000 0.248 52 V C -0.208 175.882 176.094 -0.006 0.000 1.145 52 V CA 1.307 63.562 62.300 -0.074 0.000 1.107 52 V CB -0.357 31.427 31.823 -0.065 0.000 0.797 52 V HN 1.013 nan 8.190 nan 0.000 0.467 53 H N -1.983 117.085 119.070 -0.003 0.000 2.990 53 H HA 0.731 5.279 4.556 -0.013 0.000 0.343 53 H C -3.173 172.154 175.328 -0.002 0.000 1.270 53 H CA -2.710 53.336 56.048 -0.002 0.000 1.118 53 H CB 0.358 30.118 29.762 -0.004 0.000 1.861 53 H HN -0.165 nan 8.280 nan 0.000 0.544 54 P HA 0.171 nan 4.420 nan 0.000 0.271 54 P C -2.561 174.861 177.300 0.203 0.000 1.233 54 P CA -1.118 62.069 63.100 0.145 0.000 0.789 54 P CB -0.245 31.511 31.700 0.093 0.000 0.951 55 P HA 0.067 nan 4.420 nan 0.000 0.268 55 P C 0.975 178.329 177.300 0.090 0.000 1.205 55 P CA 0.254 63.405 63.100 0.085 0.000 0.771 55 P CB 0.238 31.962 31.700 0.040 0.000 0.858 56 L N 1.720 122.996 121.223 0.088 0.000 2.043 56 L HA -0.219 4.113 4.340 -0.013 0.000 0.212 56 L C 2.148 179.032 176.870 0.023 0.000 1.075 56 L CA 1.637 56.505 54.840 0.046 0.000 0.752 56 L CB -0.748 41.334 42.059 0.038 0.000 0.891 56 L HN 0.490 nan 8.230 nan 0.000 0.432 57 E N 0.361 120.576 120.200 0.024 0.000 2.160 57 E HA -0.237 4.105 4.350 -0.013 0.000 0.195 57 E C 1.675 178.284 176.600 0.014 0.000 0.991 57 E CA 1.220 57.629 56.400 0.015 0.000 0.810 57 E CB -0.092 29.617 29.700 0.014 0.000 0.742 57 E HN 0.624 nan 8.360 nan 0.000 0.466 58 E N -0.630 119.582 120.200 0.020 0.000 2.489 58 E HA 0.073 4.415 4.350 -0.013 0.000 0.193 58 E C 1.550 178.158 176.600 0.013 0.000 1.057 58 E CA -0.046 56.365 56.400 0.018 0.000 0.866 58 E CB 0.198 29.912 29.700 0.024 0.000 0.916 58 E HN 0.211 nan 8.360 nan 0.000 0.500 59 M N -0.102 119.502 119.600 0.007 0.000 2.514 59 M HA 0.017 4.489 4.480 -0.013 0.000 0.258 59 M C -0.060 176.234 176.300 -0.010 0.000 1.159 59 M CA 0.114 55.411 55.300 -0.006 0.000 1.116 59 M CB 0.376 32.962 32.600 -0.024 0.000 1.333 59 M HN -0.112 nan 8.290 nan 0.000 0.487 60 D N 3.580 123.976 120.400 -0.006 0.000 2.890 60 D HA -0.151 4.481 4.640 -0.013 0.000 0.226 60 D C -0.533 175.760 176.300 -0.011 0.000 1.207 60 D CA 0.579 54.575 54.000 -0.007 0.000 0.764 60 D CB -0.079 40.719 40.800 -0.004 0.000 0.948 60 D HN 0.520 nan 8.370 nan 0.000 0.404 61 E N 1.037 121.228 120.200 -0.015 0.000 2.343 61 E HA 0.550 4.892 4.350 -0.013 0.000 0.269 61 E C -1.852 174.740 176.600 -0.012 0.000 1.047 61 E CA -1.659 54.730 56.400 -0.018 0.000 0.874 61 E CB 0.417 30.102 29.700 -0.025 0.000 1.033 61 E HN 0.219 nan 8.360 nan 0.000 0.409 62 P HA 0.056 nan 4.420 nan 0.000 0.277 62 P C -0.529 176.766 177.300 -0.007 0.000 1.271 62 P CA -0.565 62.530 63.100 -0.008 0.000 0.795 62 P CB 0.445 32.141 31.700 -0.007 0.000 1.101 63 E N 0.281 120.478 120.200 -0.005 0.000 2.529 63 E HA 0.027 4.369 4.350 -0.013 0.000 0.259 63 E C -0.658 175.940 176.600 -0.003 0.000 0.966 63 E CA 0.549 56.947 56.400 -0.003 0.000 0.937 63 E CB -0.024 29.675 29.700 -0.002 0.000 0.923 63 E HN 0.316 nan 8.360 nan 0.000 0.468 64 D N 3.065 123.463 120.400 -0.003 0.000 2.591 64 D HA 0.170 4.802 4.640 -0.013 0.000 0.222 64 D C -0.045 176.255 176.300 -0.000 0.000 1.360 64 D CA -0.031 53.967 54.000 -0.002 0.000 0.967 64 D CB 1.114 41.911 40.800 -0.004 0.000 1.456 64 D HN 0.359 nan 8.370 nan 0.000 0.588 65 A N 4.337 127.158 122.820 0.001 0.000 1.972 65 A HA -0.109 4.203 4.320 -0.013 0.000 0.219 65 A C 1.973 179.559 177.584 0.004 0.000 1.169 65 A CA 0.968 53.006 52.037 0.003 0.000 0.635 65 A CB -0.322 18.679 19.000 0.003 0.000 0.810 65 A HN 0.661 nan 8.150 nan 0.000 0.446 66 I N -0.567 120.005 120.570 0.004 0.000 2.233 66 I HA -0.152 4.010 4.170 -0.013 0.000 0.243 66 I C 2.497 178.617 176.117 0.005 0.000 1.093 66 I CA 1.255 62.559 61.300 0.006 0.000 1.380 66 I CB -1.393 36.611 38.000 0.006 0.000 1.067 66 I HN 0.341 nan 8.210 nan 0.000 0.413 67 R N 0.816 121.317 120.500 0.003 0.000 2.103 67 R HA -0.204 4.128 4.340 -0.013 0.000 0.242 67 R C 2.148 178.451 176.300 0.004 0.000 1.142 67 R CA 1.600 57.701 56.100 0.002 0.000 0.960 67 R CB -0.186 30.112 30.300 -0.003 0.000 0.858 67 R HN 0.483 nan 8.270 nan 0.000 0.439 68 E N -0.262 119.940 120.200 0.003 0.000 2.152 68 E HA -0.117 4.225 4.350 -0.013 0.000 0.192 68 E C 1.855 178.459 176.600 0.006 0.000 0.983 68 E CA 0.980 57.383 56.400 0.004 0.000 0.818 68 E CB 0.100 29.802 29.700 0.003 0.000 0.758 68 E HN 0.336 nan 8.360 nan 0.000 0.467 69 M N 0.254 119.859 119.600 0.008 0.000 2.476 69 M HA 0.029 4.501 4.480 -0.013 0.000 0.262 69 M C 0.153 176.460 176.300 0.012 0.000 1.111 69 M CA 0.416 55.721 55.300 0.010 0.000 1.127 69 M CB 0.838 33.444 32.600 0.010 0.000 1.376 69 M HN -0.167 nan 8.290 nan 0.000 0.465 70 V N 1.729 121.650 119.914 0.012 0.000 2.333 70 V HA 0.139 4.251 4.120 -0.013 0.000 0.274 70 V C -0.193 175.909 176.094 0.014 0.000 1.028 70 V CA -0.700 61.609 62.300 0.015 0.000 0.851 70 V CB 1.031 32.864 31.823 0.016 0.000 1.000 70 V HN 0.160 nan 8.190 nan 0.000 0.456 71 E N 8.019 128.228 120.200 0.016 0.000 2.324 71 E HA 0.301 4.643 4.350 -0.013 0.000 0.271 71 E C -2.409 174.199 176.600 0.015 0.000 1.028 71 E CA -1.172 55.237 56.400 0.014 0.000 0.890 71 E CB 0.846 30.554 29.700 0.015 0.000 1.004 71 E HN 0.443 nan 8.360 nan 0.000 0.431 72 P HA 0.150 nan 4.420 nan 0.000 0.275 72 P C -0.317 176.986 177.300 0.006 0.000 1.228 72 P CA -0.292 62.816 63.100 0.013 0.000 0.786 72 P CB 0.347 32.057 31.700 0.016 0.000 0.927 73 I N -1.235 119.336 120.570 0.002 0.000 2.993 73 I HA 0.049 4.211 4.170 -0.013 0.000 0.286 73 I C 0.511 176.611 176.117 -0.029 0.000 1.215 73 I CA -0.026 61.267 61.300 -0.011 0.000 1.393 73 I CB 0.340 38.330 38.000 -0.016 0.000 1.371 73 I HN 0.158 nan 8.210 nan 0.000 0.602 74 D N 3.626 123.999 120.400 -0.045 0.000 2.178 74 D HA -0.073 4.559 4.640 -0.013 0.000 0.201 74 D C 2.113 178.356 176.300 -0.096 0.000 0.980 74 D CA 1.689 55.653 54.000 -0.060 0.000 0.842 74 D CB -0.275 40.484 40.800 -0.069 0.000 0.948 74 D HN 0.897 nan 8.370 nan 0.000 0.472 75 G N 0.428 109.150 108.800 -0.129 0.000 2.448 75 G HA2 -0.077 3.875 3.960 -0.013 0.000 0.218 75 G HA3 -0.077 3.875 3.960 -0.013 0.000 0.218 75 G C 1.657 176.484 174.900 -0.122 0.000 1.135 75 G CA 0.845 45.837 45.100 -0.180 0.000 0.784 75 G HN 0.372 nan 8.290 nan 0.000 0.543 76 A N 1.120 123.904 122.820 -0.060 0.000 1.897 76 A HA 0.068 4.380 4.320 -0.013 0.000 0.215 76 A C 2.263 179.869 177.584 0.037 0.000 1.181 76 A CA 1.715 53.755 52.037 0.005 0.000 0.620 76 A CB -0.309 18.709 19.000 0.031 0.000 0.821 76 A HN 0.338 nan 8.150 nan 0.000 0.443 77 K N -0.192 120.212 120.400 0.007 0.000 2.113 77 K HA -0.138 4.174 4.320 -0.013 0.000 0.208 77 K C 2.025 178.632 176.600 0.011 0.000 1.047 77 K CA 1.327 57.624 56.287 0.016 0.000 0.928 77 K CB -0.288 32.211 32.500 -0.003 0.000 0.716 77 K HN 0.455 nan 8.250 nan 0.000 0.446 78 A N 0.091 122.890 122.820 -0.035 0.000 2.123 78 A HA 0.177 4.489 4.320 -0.013 0.000 0.214 78 A C 1.491 179.026 177.584 -0.081 0.000 1.152 78 A CA 0.901 52.906 52.037 -0.053 0.000 0.728 78 A CB -0.143 18.799 19.000 -0.096 0.000 0.814 78 A HN 0.414 nan 8.150 nan 0.000 0.464 79 G N 0.015 108.729 108.800 -0.144 0.000 2.136 79 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.242 79 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.242 79 G C -0.425 174.228 174.900 -0.412 0.000 0.989 79 G CA 0.149 44.981 45.100 -0.447 0.000 0.682 79 G HN 0.460 nan 8.290 nan 0.000 0.522 80 D N 0.288 120.533 120.400 -0.259 0.000 2.419 80 D HA 0.225 4.857 4.640 -0.013 0.000 0.236 80 D C 1.402 177.591 176.300 -0.185 0.000 1.165 80 D CA 0.156 54.037 54.000 -0.197 0.000 0.882 80 D CB 0.446 41.110 40.800 -0.226 0.000 1.201 80 D HN 0.464 nan 8.370 nan 0.000 0.443 81 R N 0.164 120.592 120.500 -0.119 0.000 2.734 81 R HA 0.184 4.516 4.340 -0.013 0.000 0.266 81 R C -0.357 175.882 176.300 -0.101 0.000 1.044 81 R CA -0.348 55.694 56.100 -0.095 0.000 1.128 81 R CB 0.391 30.650 30.300 -0.067 0.000 1.010 81 R HN 0.158 nan 8.270 nan 0.000 0.461 82 V N 4.128 123.995 119.914 -0.079 0.000 2.432 82 V HA 0.272 4.384 4.120 -0.013 0.000 0.275 82 V C 0.349 176.383 176.094 -0.100 0.000 1.043 82 V CA -0.170 62.087 62.300 -0.072 0.000 0.925 82 V CB 1.002 32.806 31.823 -0.031 0.000 0.985 82 V HN 0.633 nan 8.190 nan 0.000 0.466 83 R N 3.089 123.495 120.500 -0.158 0.000 2.987 83 R HA 0.632 4.964 4.340 -0.013 0.000 0.248 83 R C -1.091 175.133 176.300 -0.125 0.000 1.264 83 R CA -0.766 55.154 56.100 -0.299 0.000 1.026 83 R CB 1.875 31.691 30.300 -0.807 0.000 1.286 83 R HN 0.703 nan 8.270 nan 0.000 0.483 84 Y N -1.715 118.487 120.300 -0.163 0.000 2.605 84 Y HA 0.812 5.354 4.550 -0.013 0.000 0.343 84 Y C -0.831 175.129 175.900 0.101 0.000 1.036 84 Y CA -1.284 56.819 58.100 0.005 0.000 1.065 84 Y CB 1.548 40.012 38.460 0.007 0.000 1.288 84 Y HN 0.499 nan 8.280 nan 0.000 0.481 85 I N 1.986 122.603 120.570 0.078 0.000 2.686 85 I HA 0.440 4.602 4.170 -0.013 0.000 0.295 85 I C -1.708 174.479 176.117 0.116 0.000 1.114 85 I CA -0.745 60.533 61.300 -0.037 0.000 1.038 85 I CB 2.256 40.185 38.000 -0.118 0.000 1.238 85 I HN 0.936 nan 8.210 nan 0.000 0.420 86 Q N 5.924 125.701 119.800 -0.038 0.000 2.347 86 Q HA 0.550 4.882 4.340 -0.013 0.000 0.271 86 Q C -2.171 173.648 176.000 -0.301 0.000 1.064 86 Q CA -0.533 55.266 55.803 -0.006 0.000 0.800 86 Q CB 2.128 30.922 28.738 0.093 0.000 1.304 86 Q HN 0.595 nan 8.270 nan 0.000 0.438 87 F N 0.542 120.548 119.950 0.094 0.000 2.563 87 F HA 0.528 5.047 4.527 -0.013 0.000 0.316 87 F C -0.103 175.742 175.800 0.075 0.000 1.076 87 F CA -0.641 57.424 58.000 0.108 0.000 0.921 87 F CB 2.732 41.815 39.000 0.139 0.000 1.209 87 F HN 0.337 nan 8.300 nan 0.000 0.462 88 T N 1.638 116.356 114.554 0.275 0.000 2.823 88 T HA 0.394 4.736 4.350 -0.013 0.000 0.279 88 T C -1.335 173.478 174.700 0.188 0.000 0.998 88 T CA -0.785 61.421 62.100 0.177 0.000 0.994 88 T CB 1.101 70.062 68.868 0.156 0.000 0.960 88 T HN 0.340 nan 8.240 nan 0.000 0.448 89 D N 1.632 122.101 120.400 0.116 0.000 2.502 89 D HA 0.261 4.893 4.640 -0.013 0.000 0.249 89 D C -0.278 176.069 176.300 0.078 0.000 1.092 89 D CA -0.329 53.722 54.000 0.085 0.000 0.839 89 D CB 2.080 42.895 40.800 0.026 0.000 1.264 89 D HN 0.420 nan 8.370 nan 0.000 0.511 90 S N 1.663 117.407 115.700 0.074 0.000 2.562 90 S HA 0.049 4.511 4.470 -0.013 0.000 0.281 90 S C 1.543 176.113 174.600 -0.050 0.000 1.333 90 S CA -0.204 58.032 58.200 0.061 0.000 1.052 90 S CB 0.502 63.770 63.200 0.113 0.000 0.884 90 S HN 0.375 nan 8.310 nan 0.000 0.506 91 M N 3.827 123.324 119.600 -0.172 0.000 2.632 91 M HA -0.004 4.468 4.480 -0.013 0.000 0.256 91 M C -0.419 175.443 176.300 -0.729 0.000 1.080 91 M CA 0.814 55.866 55.300 -0.413 0.000 1.084 91 M CB -0.188 32.135 32.600 -0.461 0.000 1.439 91 M HN 0.665 nan 8.290 nan 0.000 0.509 92 Y N 0.220 120.399 120.300 -0.202 0.000 2.735 92 Y HA 0.155 4.698 4.550 -0.013 0.000 0.354 92 Y C -0.397 175.469 175.900 -0.056 0.000 1.288 92 Y CA -0.614 57.344 58.100 -0.237 0.000 1.836 92 Y CB -1.250 37.191 38.460 -0.031 0.000 1.920 92 Y HN 0.116 nan 8.280 nan 0.000 0.438 93 F N -1.540 118.422 119.950 0.021 0.000 2.965 93 F HA -0.269 4.249 4.527 -0.015 0.000 0.287 93 F C 1.144 176.953 175.800 0.015 0.000 0.790 93 F CA -0.302 57.710 58.000 0.019 0.000 1.279 93 F CB -1.796 37.230 39.000 0.043 0.000 1.409 93 F HN 0.327 nan 8.300 nan 0.000 0.446 94 A N 0.947 123.828 122.820 0.101 0.000 2.466 94 A HA 0.423 4.735 4.320 -0.013 0.000 0.238 94 A C -0.613 177.014 177.584 0.070 0.000 1.074 94 A CA -0.235 51.844 52.037 0.070 0.000 0.774 94 A CB 0.086 19.105 19.000 0.031 0.000 1.015 94 A HN 0.103 nan 8.150 nan 0.000 0.498 95 P HA -0.023 nan 4.420 nan 0.000 0.215 95 P C 0.673 178.017 177.300 0.073 0.000 1.157 95 P CA 1.875 65.050 63.100 0.126 0.000 0.859 95 P CB 0.030 31.837 31.700 0.178 0.000 0.786 96 A N -0.352 122.432 122.820 -0.061 0.000 2.256 96 A HA 0.565 4.877 4.320 -0.013 0.000 0.318 96 A C 0.100 177.590 177.584 -0.156 0.000 1.103 96 A CA -0.194 51.662 52.037 -0.302 0.000 0.860 96 A CB 0.710 19.513 19.000 -0.328 0.000 1.182 96 A HN 0.002 nan 8.150 nan 0.000 0.501 97 Q N -1.135 118.546 119.800 -0.199 0.000 2.565 97 Q HA 0.321 4.653 4.340 -0.013 0.000 0.294 97 Q C -2.365 173.524 176.000 -0.185 0.000 1.005 97 Q CA -1.522 54.193 55.803 -0.147 0.000 0.771 97 Q CB 1.041 29.702 28.738 -0.129 0.000 1.486 97 Q HN 0.318 nan 8.270 nan 0.000 0.422 98 P HA -0.095 nan 4.420 nan 0.000 0.214 98 P C 0.946 178.019 177.300 -0.378 0.000 1.162 98 P CA 1.563 64.473 63.100 -0.317 0.000 0.879 98 P CB 0.068 31.524 31.700 -0.407 0.000 0.786 99 Y N -1.180 119.031 120.300 -0.148 0.000 2.373 99 Y HA -0.097 4.445 4.550 -0.012 0.000 0.293 99 Y C 2.345 178.145 175.900 -0.166 0.000 1.129 99 Y CA 0.576 58.594 58.100 -0.137 0.000 1.226 99 Y CB -1.379 37.022 38.460 -0.099 0.000 1.000 99 Y HN -0.265 nan 8.280 nan 0.000 0.549 100 V N 0.153 120.019 119.914 -0.080 0.000 2.332 100 V HA -0.341 3.771 4.120 -0.013 0.000 0.248 100 V C 2.289 178.273 176.094 -0.182 0.000 1.055 100 V CA 1.952 64.162 62.300 -0.149 0.000 1.038 100 V CB -0.419 31.260 31.823 -0.241 0.000 0.651 100 V HN 0.360 nan 8.190 nan 0.000 0.450 101 R N -0.380 119.954 120.500 -0.276 0.000 2.070 101 R HA -0.128 4.205 4.340 -0.013 0.000 0.233 101 R C 2.576 178.442 176.300 -0.723 0.000 1.137 101 R CA 1.801 57.603 56.100 -0.497 0.000 0.945 101 R CB -0.569 29.343 30.300 -0.645 0.000 0.845 101 R HN 0.423 nan 8.270 nan 0.000 0.430 102 S N 0.386 115.810 115.700 -0.460 0.000 2.383 102 S HA -0.074 4.388 4.470 -0.013 0.000 0.227 102 S C 1.841 176.403 174.600 -0.063 0.000 1.026 102 S CA 1.033 59.065 58.200 -0.280 0.000 0.981 102 S CB -0.097 63.039 63.200 -0.107 0.000 0.818 102 S HN 0.280 nan 8.310 nan 0.000 0.472 103 R N 1.212 121.707 120.500 -0.008 0.000 2.073 103 R HA -0.039 4.293 4.340 -0.013 0.000 0.234 103 R C 2.592 178.939 176.300 0.079 0.000 1.134 103 R CA 1.400 57.538 56.100 0.064 0.000 0.952 103 R CB -0.521 29.819 30.300 0.067 0.000 0.850 103 R HN 0.398 nan 8.270 nan 0.000 0.433 104 A N 0.413 123.275 122.820 0.070 0.000 1.933 104 A HA -0.163 4.149 4.320 -0.013 0.000 0.218 104 A C 1.761 179.477 177.584 0.221 0.000 1.175 104 A CA 1.136 53.267 52.037 0.157 0.000 0.628 104 A CB -0.589 18.601 19.000 0.317 0.000 0.814 104 A HN 0.278 nan 8.150 nan 0.000 0.444 105 Y N -0.901 119.440 120.300 0.069 0.000 2.224 105 Y HA -0.061 4.482 4.550 -0.013 0.000 0.289 105 Y C 1.964 177.896 175.900 0.054 0.000 1.146 105 Y CA 0.613 58.768 58.100 0.090 0.000 1.182 105 Y CB -0.822 37.760 38.460 0.203 0.000 0.983 105 Y HN 0.192 nan 8.280 nan 0.000 0.524 106 L N -1.873 119.487 121.223 0.229 0.000 2.554 106 L HA -0.042 4.291 4.340 -0.013 0.000 0.226 106 L C 2.008 178.945 176.870 0.111 0.000 1.137 106 L CA 0.695 55.632 54.840 0.161 0.000 0.863 106 L CB -0.535 41.610 42.059 0.144 0.000 0.985 106 L HN 0.194 nan 8.230 nan 0.000 0.451 107 C N -1.274 118.079 119.300 0.088 0.000 2.507 107 C HA 0.030 4.482 4.460 -0.013 0.000 0.280 107 C C 2.699 177.683 174.990 -0.010 0.000 1.345 107 C CA 0.165 59.228 59.018 0.075 0.000 1.736 107 C CB -0.407 27.385 27.740 0.088 0.000 2.060 107 C HN 0.451 nan 8.230 nan 0.000 0.498 108 R N -1.466 118.933 120.500 -0.168 0.000 2.237 108 R HA 0.133 4.465 4.340 -0.013 0.000 0.195 108 R C -0.534 175.546 176.300 -0.367 0.000 0.956 108 R CA 0.637 56.515 56.100 -0.370 0.000 1.029 108 R CB 0.187 30.003 30.300 -0.807 0.000 0.972 108 R HN 0.441 nan 8.270 nan 0.000 0.493 109 Y N 0.460 120.805 120.300 0.075 0.000 2.446 109 Y HA 0.411 4.953 4.550 -0.013 0.000 0.345 109 Y C 0.165 176.086 175.900 0.036 0.000 0.984 109 Y CA -1.467 56.649 58.100 0.026 0.000 1.058 109 Y CB 0.978 39.414 38.460 -0.039 0.000 1.220 109 Y HN -0.298 nan 8.280 nan 0.000 0.455 110 R N 0.382 120.995 120.500 0.189 0.000 2.500 110 R HA 0.481 4.813 4.340 -0.013 0.000 0.275 110 R C 0.591 176.945 176.300 0.091 0.000 1.051 110 R CA -0.071 56.096 56.100 0.112 0.000 1.088 110 R CB 0.583 30.930 30.300 0.077 0.000 1.063 110 R HN 0.990 nan 8.270 nan 0.000 0.511 111 G N 0.357 109.200 108.800 0.072 0.000 2.295 111 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.287 111 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.287 111 G C -0.282 174.652 174.900 0.056 0.000 1.055 111 G CA 0.345 45.476 45.100 0.052 0.000 0.922 111 G HN 0.769 nan 8.290 nan 0.000 0.503 112 A N -0.101 122.770 122.820 0.085 0.000 2.318 112 A HA 0.670 4.982 4.320 -0.013 0.000 0.317 112 A C -0.317 177.331 177.584 0.106 0.000 1.159 112 A CA -0.189 51.910 52.037 0.104 0.000 0.799 112 A CB 1.367 20.473 19.000 0.176 0.000 1.194 112 A HN 0.424 nan 8.150 nan 0.000 0.479 113 D N 2.377 122.834 120.400 0.095 0.000 2.454 113 D HA 0.550 5.182 4.640 -0.013 0.000 0.225 113 D C -0.148 176.224 176.300 0.118 0.000 1.081 113 D CA 0.055 54.109 54.000 0.090 0.000 0.864 113 D CB 1.074 41.912 40.800 0.063 0.000 1.040 113 D HN 0.645 nan 8.370 nan 0.000 0.517 114 A N 2.611 125.512 122.820 0.135 0.000 2.305 114 A HA 0.782 5.094 4.320 -0.013 0.000 0.322 114 A C 0.312 177.935 177.584 0.065 0.000 1.187 114 A CA -0.463 51.659 52.037 0.142 0.000 0.825 114 A CB 1.369 20.472 19.000 0.171 0.000 1.164 114 A HN 0.531 nan 8.150 nan 0.000 0.498 115 G N 0.590 109.409 108.800 0.031 0.000 2.566 115 G HA2 0.567 4.519 3.960 -0.013 0.000 0.311 115 G HA3 0.567 4.519 3.960 -0.013 0.000 0.311 115 G C -0.716 174.135 174.900 -0.083 0.000 1.322 115 G CA -0.328 44.764 45.100 -0.013 0.000 0.969 115 G HN 0.657 nan 8.290 nan 0.000 0.490 116 T N 1.803 116.274 114.554 -0.138 0.000 2.797 116 T HA 0.667 5.009 4.350 -0.013 0.000 0.279 116 T C -0.432 174.101 174.700 -0.279 0.000 0.991 116 T CA -0.177 61.733 62.100 -0.318 0.000 0.979 116 T CB 1.288 69.745 68.868 -0.685 0.000 0.943 116 T HN 0.299 nan 8.240 nan 0.000 0.444 117 L N 1.255 122.309 121.223 -0.281 0.000 2.322 117 L HA 0.516 4.848 4.340 -0.013 0.000 0.252 117 L C 1.585 178.285 176.870 -0.283 0.000 1.055 117 L CA -0.808 53.903 54.840 -0.215 0.000 0.849 117 L CB 1.201 43.181 42.059 -0.131 0.000 1.446 117 L HN 0.645 nan 8.230 nan 0.000 0.416 118 S N -0.969 114.576 115.700 -0.259 0.000 2.402 118 S HA -0.039 4.423 4.470 -0.013 0.000 0.229 118 S C 1.296 175.418 174.600 -0.796 0.000 1.021 118 S CA 0.904 58.843 58.200 -0.435 0.000 0.974 118 S CB -0.513 62.504 63.200 -0.305 0.000 0.800 118 S HN 0.846 nan 8.310 nan 0.000 0.484 119 G N 1.449 109.949 108.800 -0.500 0.000 3.159 119 G HA2 0.464 4.416 3.960 -0.013 0.000 0.232 119 G HA3 0.464 4.416 3.960 -0.013 0.000 0.232 119 G C 0.221 175.059 174.900 -0.103 0.000 1.116 119 G CA -0.705 44.205 45.100 -0.317 0.000 0.767 119 G HN 0.691 nan 8.290 nan 0.000 0.547 120 R N -1.140 119.288 120.500 -0.121 0.000 2.664 120 R HA 0.635 4.967 4.340 -0.013 0.000 0.266 120 R C -2.019 174.237 176.300 -0.075 0.000 1.046 120 R CA -0.955 55.119 56.100 -0.043 0.000 0.885 120 R CB 1.002 31.289 30.300 -0.020 0.000 1.254 120 R HN -0.026 nan 8.270 nan 0.000 0.465 121 Q N 2.438 122.232 119.800 -0.010 0.000 2.345 121 Q HA 0.532 4.864 4.340 -0.013 0.000 0.275 121 Q C -1.737 174.312 176.000 0.080 0.000 1.063 121 Q CA -0.772 55.011 55.803 -0.033 0.000 0.819 121 Q CB 2.750 31.430 28.738 -0.097 0.000 1.356 121 Q HN 0.804 nan 8.270 nan 0.000 0.418 122 I N 4.019 124.634 120.570 0.076 0.000 2.730 122 I HA 0.578 4.740 4.170 -0.013 0.000 0.298 122 I C -1.360 174.888 176.117 0.218 0.000 1.089 122 I CA -1.084 60.307 61.300 0.152 0.000 1.041 122 I CB 2.055 40.099 38.000 0.072 0.000 1.235 122 I HN 0.774 nan 8.210 nan 0.000 0.423 123 I N 6.118 126.846 120.570 0.264 0.000 2.509 123 I HA 0.462 4.624 4.170 -0.013 0.000 0.293 123 I C -1.229 174.971 176.117 0.139 0.000 1.020 123 I CA -0.270 61.161 61.300 0.218 0.000 1.088 123 I CB 1.607 39.723 38.000 0.195 0.000 1.267 123 I HN 0.623 nan 8.210 nan 0.000 0.430 124 E N 5.103 125.364 120.200 0.101 0.000 2.210 124 E HA 0.511 4.853 4.350 -0.013 0.000 0.266 124 E C -1.117 175.497 176.600 0.024 0.000 0.883 124 E CA -0.591 55.851 56.400 0.069 0.000 0.761 124 E CB 2.518 32.259 29.700 0.068 0.000 1.156 124 E HN 0.581 nan 8.360 nan 0.000 0.412 125 T N 0.695 115.238 114.554 -0.018 0.000 2.711 125 T HA 0.243 4.585 4.350 -0.013 0.000 0.302 125 T C -1.206 173.452 174.700 -0.070 0.000 1.373 125 T CA -0.864 61.214 62.100 -0.037 0.000 1.000 125 T CB 1.006 69.845 68.868 -0.048 0.000 1.483 125 T HN 0.254 nan 8.240 nan 0.000 0.499 126 R N 2.019 122.473 120.500 -0.076 0.000 2.640 126 R HA 0.099 4.432 4.340 -0.013 0.000 0.270 126 R C 1.412 177.625 176.300 -0.145 0.000 1.024 126 R CA 0.194 56.227 56.100 -0.112 0.000 1.085 126 R CB 0.191 30.422 30.300 -0.115 0.000 0.963 126 R HN 0.882 nan 8.270 nan 0.000 0.426 127 E N 3.360 123.464 120.200 -0.160 0.000 2.049 127 E HA -0.287 4.055 4.350 -0.013 0.000 0.198 127 E C 1.808 178.312 176.600 -0.161 0.000 1.007 127 E CA 2.014 58.339 56.400 -0.125 0.000 0.809 127 E CB 0.109 29.793 29.700 -0.027 0.000 0.749 127 E HN 0.569 nan 8.360 nan 0.000 0.450 128 R N 0.197 120.446 120.500 -0.418 0.000 2.115 128 R HA -0.121 4.212 4.340 -0.013 0.000 0.230 128 R C 1.457 177.646 176.300 -0.186 0.000 1.111 128 R CA 1.722 57.572 56.100 -0.416 0.000 0.976 128 R CB -0.261 29.568 30.300 -0.785 0.000 0.870 128 R HN 0.191 nan 8.270 nan 0.000 0.445 129 D N 1.216 121.510 120.400 -0.177 0.000 2.183 129 D HA -0.102 4.530 4.640 -0.013 0.000 0.203 129 D C 1.981 178.191 176.300 -0.150 0.000 0.969 129 D CA 0.737 54.655 54.000 -0.137 0.000 0.842 129 D CB -0.041 40.689 40.800 -0.118 0.000 0.957 129 D HN 0.179 nan 8.370 nan 0.000 0.484 130 L N 1.703 122.841 121.223 -0.140 0.000 2.083 130 L HA -0.155 4.177 4.340 -0.013 0.000 0.209 130 L C 1.936 178.732 176.870 -0.123 0.000 1.083 130 L CA 1.716 56.470 54.840 -0.144 0.000 0.752 130 L CB -0.344 41.651 42.059 -0.106 0.000 0.899 130 L HN -0.094 nan 8.230 nan 0.000 0.433 131 E N -0.559 119.600 120.200 -0.068 0.000 2.110 131 E HA -0.225 4.117 4.350 -0.013 0.000 0.193 131 E C 2.100 178.655 176.600 -0.074 0.000 0.988 131 E CA 1.363 57.738 56.400 -0.041 0.000 0.804 131 E CB -0.065 29.656 29.700 0.035 0.000 0.745 131 E HN 0.535 nan 8.360 nan 0.000 0.458 132 K N 0.404 120.751 120.400 -0.088 0.000 2.057 132 K HA -0.076 4.236 4.320 -0.013 0.000 0.206 132 K C 2.161 178.669 176.600 -0.153 0.000 1.050 132 K CA 0.875 57.107 56.287 -0.092 0.000 0.935 132 K CB -0.063 32.392 32.500 -0.074 0.000 0.715 132 K HN 0.124 nan 8.250 nan 0.000 0.439 133 I N 1.010 121.420 120.570 -0.266 0.000 2.226 133 I HA -0.262 3.900 4.170 -0.013 0.000 0.245 133 I C 2.175 178.081 176.117 -0.352 0.000 1.100 133 I CA 1.081 62.095 61.300 -0.477 0.000 1.374 133 I CB -0.148 37.406 38.000 -0.742 0.000 1.057 133 I HN 0.045 nan 8.210 nan 0.000 0.413 134 S N 0.394 115.953 115.700 -0.234 0.000 2.382 134 S HA -0.217 4.245 4.470 -0.013 0.000 0.228 134 S C 1.928 176.470 174.600 -0.097 0.000 1.027 134 S CA 1.381 59.495 58.200 -0.143 0.000 0.991 134 S CB -0.189 62.946 63.200 -0.109 0.000 0.823 134 S HN 0.288 nan 8.310 nan 0.000 0.469 135 K N 1.916 122.263 120.400 -0.088 0.000 2.063 135 K HA -0.124 4.188 4.320 -0.013 0.000 0.208 135 K C 2.022 178.607 176.600 -0.024 0.000 1.048 135 K CA 1.766 58.025 56.287 -0.048 0.000 0.928 135 K CB -0.287 32.192 32.500 -0.035 0.000 0.713 135 K HN 0.424 nan 8.250 nan 0.000 0.442 136 E N 0.096 120.280 120.200 -0.027 0.000 2.077 136 E HA -0.158 4.184 4.350 -0.013 0.000 0.193 136 E C 1.876 178.517 176.600 0.070 0.000 0.989 136 E CA 1.228 57.658 56.400 0.052 0.000 0.800 136 E CB -0.103 29.651 29.700 0.090 0.000 0.746 136 E HN 0.362 nan 8.360 nan 0.000 0.452 137 L N 0.413 121.587 121.223 -0.083 0.000 2.131 137 L HA -0.178 4.154 4.340 -0.013 0.000 0.210 137 L C 2.409 179.214 176.870 -0.109 0.000 1.092 137 L CA 0.778 55.505 54.840 -0.188 0.000 0.759 137 L CB -0.292 41.542 42.059 -0.376 0.000 0.903 137 L HN 0.259 nan 8.230 nan 0.000 0.435 138 L N -1.083 120.100 121.223 -0.066 0.000 2.249 138 L HA -0.050 4.282 4.340 -0.013 0.000 0.207 138 L C 2.295 179.192 176.870 0.045 0.000 1.090 138 L CA 0.748 55.503 54.840 -0.143 0.000 0.802 138 L CB -0.147 41.818 42.059 -0.157 0.000 0.947 138 L HN 0.197 nan 8.230 nan 0.000 0.453 139 E N -0.628 119.620 120.200 0.081 0.000 2.318 139 E HA -0.029 4.313 4.350 -0.013 0.000 0.193 139 E C 0.886 177.583 176.600 0.161 0.000 0.998 139 E CA 0.654 57.124 56.400 0.117 0.000 0.859 139 E CB 0.322 30.067 29.700 0.076 0.000 0.812 139 E HN 0.476 nan 8.360 nan 0.000 0.492 140 T N -1.296 113.382 114.554 0.207 0.000 2.884 140 T HA 0.084 4.426 4.350 -0.013 0.000 0.277 140 T C 1.073 175.939 174.700 0.277 0.000 0.976 140 T CA -0.654 61.580 62.100 0.224 0.000 0.956 140 T CB 1.247 70.272 68.868 0.262 0.000 1.113 140 T HN 0.080 nan 8.240 nan 0.000 0.554 141 E N -0.299 120.029 120.200 0.213 0.000 2.510 141 E HA -0.100 4.242 4.350 -0.013 0.000 0.202 141 E C 0.924 177.738 176.600 0.358 0.000 1.072 141 E CA 0.562 57.087 56.400 0.209 0.000 0.883 141 E CB -0.690 29.059 29.700 0.081 0.000 0.818 141 E HN 0.611 nan 8.360 nan 0.000 0.548 142 F N 0.699 120.872 119.950 0.371 0.000 2.333 142 F HA 0.039 4.558 4.527 -0.013 0.000 0.300 142 F C 0.750 176.614 175.800 0.106 0.000 1.083 142 F CA 0.856 58.966 58.000 0.182 0.000 1.395 142 F CB 0.030 39.055 39.000 0.041 0.000 1.056 142 F HN 0.063 nan 8.300 nan 0.000 0.529 143 F N 0.042 120.089 119.950 0.162 0.000 2.529 143 F HA 0.377 4.896 4.527 -0.013 0.000 0.320 143 F C -0.819 175.049 175.800 0.114 0.000 1.118 143 F CA -1.535 56.514 58.000 0.082 0.000 0.915 143 F CB 1.127 40.164 39.000 0.062 0.000 1.161 143 F HN -0.256 nan 8.300 nan 0.000 0.445 144 D N 6.957 127.057 120.400 -0.501 0.000 2.498 144 D HA 0.474 5.106 4.640 -0.013 0.000 0.247 144 D C -2.222 173.589 176.300 -0.814 0.000 1.070 144 D CA -2.309 51.436 54.000 -0.425 0.000 0.842 144 D CB 2.804 43.499 40.800 -0.175 0.000 1.361 144 D HN 0.220 nan 8.370 nan 0.000 0.484 145 P HA 0.094 nan 4.420 nan 0.000 0.245 145 P C 0.379 177.601 177.300 -0.129 0.000 1.206 145 P CA 0.263 63.164 63.100 -0.332 0.000 0.781 145 P CB 0.592 32.321 31.700 0.049 0.000 0.994 146 A N 0.599 123.353 122.820 -0.110 0.000 1.920 146 A HA 0.080 4.392 4.320 -0.013 0.000 0.209 146 A C 2.129 179.687 177.584 -0.043 0.000 1.229 146 A CA 0.507 52.517 52.037 -0.045 0.000 0.671 146 A CB -0.250 18.724 19.000 -0.043 0.000 0.886 146 A HN -0.071 nan 8.150 nan 0.000 0.461 147 R N 0.449 120.910 120.500 -0.065 0.000 2.317 147 R HA 0.289 4.621 4.340 -0.013 0.000 0.208 147 R C -0.319 175.972 176.300 -0.014 0.000 0.914 147 R CA 0.281 56.377 56.100 -0.005 0.000 1.060 147 R CB -0.133 30.187 30.300 0.034 0.000 1.015 147 R HN 0.420 nan 8.270 nan 0.000 0.498 148 S N -0.847 114.791 115.700 -0.104 0.000 2.634 148 S HA 0.807 5.269 4.470 -0.013 0.000 0.296 148 S C -0.158 174.527 174.600 0.142 0.000 1.104 148 S CA -0.735 57.474 58.200 0.015 0.000 0.920 148 S CB 2.709 65.857 63.200 -0.087 0.000 1.111 148 S HN 0.277 nan 8.310 nan 0.000 0.493 149 G N 0.232 109.266 108.800 0.390 0.000 2.731 149 G HA2 0.543 4.495 3.960 -0.013 0.000 0.298 149 G HA3 0.543 4.495 3.960 -0.013 0.000 0.298 149 G C -1.387 173.718 174.900 0.342 0.000 1.424 149 G CA -0.583 44.747 45.100 0.384 0.000 1.029 149 G HN 0.623 nan 8.290 nan 0.000 0.518 150 V N 1.752 121.762 119.914 0.160 0.000 2.368 150 V HA 0.583 4.695 4.120 -0.013 0.000 0.266 150 V C 0.189 176.197 176.094 -0.144 0.000 1.045 150 V CA -0.502 61.626 62.300 -0.287 0.000 0.899 150 V CB 0.217 31.814 31.823 -0.376 0.000 1.006 150 V HN 0.710 nan 8.190 nan 0.000 0.470 151 R N 3.194 123.616 120.500 -0.129 0.000 2.531 151 R HA 0.412 4.744 4.340 -0.013 0.000 0.293 151 R C 0.877 177.187 176.300 0.017 0.000 1.124 151 R CA -0.401 55.685 56.100 -0.022 0.000 0.945 151 R CB 1.861 32.177 30.300 0.027 0.000 1.195 151 R HN 0.778 nan 8.270 nan 0.000 0.433 152 G N 2.350 111.195 108.800 0.075 0.000 2.880 152 G HA2 -0.055 3.897 3.960 -0.013 0.000 0.209 152 G HA3 -0.055 3.897 3.960 -0.013 0.000 0.209 152 G C 0.175 175.074 174.900 -0.000 0.000 1.157 152 G CA 0.422 45.600 45.100 0.130 0.000 0.779 152 G HN 0.502 nan 8.290 nan 0.000 0.539 153 K N -2.182 118.227 120.400 0.015 0.000 2.607 153 K HA 0.468 4.780 4.320 -0.013 0.000 0.287 153 K C -0.621 175.997 176.600 0.030 0.000 0.996 153 K CA -0.444 55.847 56.287 0.005 0.000 0.876 153 K CB 0.604 33.105 32.500 0.001 0.000 1.496 153 K HN 0.019 nan 8.250 nan 0.000 0.415 154 S N -0.307 115.419 115.700 0.042 0.000 3.766 154 S HA -0.131 4.332 4.470 -0.013 0.000 0.416 154 S C 0.542 175.212 174.600 0.117 0.000 0.902 154 S CA 0.628 58.872 58.200 0.073 0.000 1.283 154 S CB -1.966 61.265 63.200 0.052 0.000 0.891 154 S HN 0.972 nan 8.310 nan 0.000 0.556 155 V N -1.764 118.234 119.914 0.139 0.000 3.506 155 V HA 0.223 4.335 4.120 -0.013 0.000 0.263 155 V C 0.943 177.190 176.094 0.255 0.000 1.203 155 V CA 0.926 63.320 62.300 0.157 0.000 1.133 155 V CB -0.494 31.392 31.823 0.105 0.000 0.802 155 V HN 0.733 nan 8.190 nan 0.000 0.459 156 H N 1.553 120.740 119.070 0.195 0.000 3.193 156 H HA 0.354 4.903 4.556 -0.013 0.000 0.306 156 H C 1.210 176.741 175.328 0.338 0.000 0.960 156 H CA 1.873 58.061 56.048 0.233 0.000 1.375 156 H CB 0.388 30.292 29.762 0.237 0.000 1.321 156 H HN 0.546 nan 8.280 nan 0.000 0.578 157 G N 3.408 112.183 108.800 -0.040 0.000 3.465 157 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.219 157 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.219 157 G C 1.300 176.186 174.900 -0.024 0.000 0.984 157 G CA 0.249 45.389 45.100 0.066 0.000 0.864 157 G HN 0.841 nan 8.290 nan 0.000 0.485 158 H N 1.860 120.906 119.070 -0.040 0.000 2.422 158 H HA 0.003 4.551 4.556 -0.014 0.000 0.298 158 H C 1.991 177.273 175.328 -0.077 0.000 1.098 158 H CA 2.106 58.131 56.048 -0.039 0.000 1.315 158 H CB -0.310 29.423 29.762 -0.048 0.000 1.382 158 H HN 0.578 nan 8.280 nan 0.000 0.523 159 S N -0.019 115.207 115.700 -0.790 0.000 2.539 159 S HA 0.260 4.722 4.470 -0.013 0.000 0.221 159 S C 0.480 174.917 174.600 -0.271 0.000 0.987 159 S CA -0.672 57.151 58.200 -0.627 0.000 0.929 159 S CB 0.076 62.778 63.200 -0.830 0.000 0.832 159 S HN 0.024 nan 8.310 nan 0.000 0.492 160 L N 2.479 123.579 121.223 -0.206 0.000 2.399 160 L HA 0.443 4.775 4.340 -0.013 0.000 0.266 160 L C 0.778 177.682 176.870 0.055 0.000 1.114 160 L CA -0.284 54.483 54.840 -0.121 0.000 0.804 160 L CB 0.450 42.373 42.059 -0.227 0.000 1.146 160 L HN 0.113 nan 8.230 nan 0.000 0.451 161 R N 1.395 121.882 120.500 -0.022 0.000 2.679 161 R HA 0.253 4.585 4.340 -0.013 0.000 0.268 161 R C -0.578 175.659 176.300 -0.106 0.000 1.044 161 R CA -0.330 55.692 56.100 -0.130 0.000 1.105 161 R CB 0.159 30.386 30.300 -0.121 0.000 0.989 161 R HN 0.434 nan 8.270 nan 0.000 0.447 162 L N 1.982 123.082 121.223 -0.204 0.000 2.453 162 L HA 0.067 4.399 4.340 -0.013 0.000 0.261 162 L C 0.703 177.533 176.870 -0.066 0.000 1.179 162 L CA -0.463 54.316 54.840 -0.102 0.000 0.813 162 L CB 0.348 42.318 42.059 -0.148 0.000 1.110 162 L HN 0.727 nan 8.230 nan 0.000 0.466 163 D N 0.106 120.490 120.400 -0.025 0.000 2.414 163 D HA -0.022 4.610 4.640 -0.013 0.000 0.251 163 D C 0.561 176.826 176.300 -0.058 0.000 1.252 163 D CA -0.328 53.661 54.000 -0.019 0.000 0.999 163 D CB 0.531 41.342 40.800 0.017 0.000 1.093 163 D HN 0.350 nan 8.370 nan 0.000 0.515 164 E N -0.633 119.541 120.200 -0.044 0.000 2.418 164 E HA -0.074 4.269 4.350 -0.013 0.000 0.197 164 E C 0.491 177.035 176.600 -0.094 0.000 1.026 164 E CA 0.548 56.915 56.400 -0.055 0.000 0.862 164 E CB -0.130 29.554 29.700 -0.027 0.000 0.799 164 E HN 0.483 nan 8.360 nan 0.000 0.518 165 D N -0.215 120.098 120.400 -0.144 0.000 2.340 165 D HA 0.061 4.693 4.640 -0.013 0.000 0.220 165 D C 1.180 177.250 176.300 -0.384 0.000 1.039 165 D CA 0.697 54.495 54.000 -0.337 0.000 0.866 165 D CB 0.551 41.067 40.800 -0.473 0.000 0.913 165 D HN 0.271 nan 8.370 nan 0.000 0.523 166 G N 0.874 109.548 108.800 -0.210 0.000 2.159 166 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.256 166 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.256 166 G C 0.382 175.207 174.900 -0.125 0.000 0.977 166 G CA -0.056 44.950 45.100 -0.158 0.000 0.652 166 G HN 0.132 nan 8.290 nan 0.000 0.531 167 M N 0.401 119.927 119.600 -0.124 0.000 2.249 167 M HA 0.482 4.954 4.480 -0.013 0.000 0.351 167 M C 0.887 177.194 176.300 0.010 0.000 1.180 167 M CA -0.652 54.619 55.300 -0.049 0.000 1.127 167 M CB 1.180 33.761 32.600 -0.031 0.000 1.546 167 M HN 0.356 nan 8.290 nan 0.000 0.461 168 M N 2.284 121.910 119.600 0.044 0.000 2.248 168 M HA 0.127 4.599 4.480 -0.013 0.000 0.337 168 M C -0.472 175.907 176.300 0.131 0.000 1.121 168 M CA -0.102 55.260 55.300 0.102 0.000 1.155 168 M CB 0.463 33.128 32.600 0.108 0.000 1.514 168 M HN 0.513 nan 8.290 nan 0.000 0.452 169 F N 4.130 124.092 119.950 0.020 0.000 2.629 169 F HA 0.060 4.579 4.527 -0.013 0.000 0.369 169 F C -0.299 175.536 175.800 0.058 0.000 1.125 169 F CA 0.758 58.780 58.000 0.036 0.000 1.330 169 F CB 0.317 39.336 39.000 0.031 0.000 1.071 169 F HN 0.560 nan 8.300 nan 0.000 0.595 170 D N 6.630 126.594 120.400 -0.727 0.000 2.736 170 D HA 0.078 4.710 4.640 -0.013 0.000 0.243 170 D C 0.566 176.363 176.300 -0.838 0.000 1.304 170 D CA -0.489 53.179 54.000 -0.553 0.000 0.934 170 D CB 1.390 42.072 40.800 -0.197 0.000 1.382 170 D HN 0.800 nan 8.370 nan 0.000 0.571 171 M N 3.351 122.533 119.600 -0.696 0.000 2.195 171 M HA -0.114 4.358 4.480 -0.013 0.000 0.260 171 M C 0.457 176.641 176.300 -0.195 0.000 1.066 171 M CA 1.600 56.690 55.300 -0.351 0.000 1.089 171 M CB 0.235 32.855 32.600 0.033 0.000 1.377 171 M HN 0.495 nan 8.290 nan 0.000 0.411 172 L N -0.838 120.296 121.223 -0.148 0.000 2.640 172 L HA 0.200 4.532 4.340 -0.013 0.000 0.230 172 L C 0.273 177.092 176.870 -0.085 0.000 1.123 172 L CA -0.225 54.566 54.840 -0.082 0.000 0.900 172 L CB -0.069 41.966 42.059 -0.041 0.000 1.146 172 L HN 0.247 nan 8.230 nan 0.000 0.484 173 R N 0.857 121.280 120.500 -0.129 0.000 3.251 173 R HA -0.222 4.110 4.340 -0.013 0.000 0.249 173 R C 1.036 177.313 176.300 -0.038 0.000 0.949 173 R CA 0.203 56.252 56.100 -0.085 0.000 0.645 173 R CB -1.438 28.817 30.300 -0.074 0.000 1.065 173 R HN 0.431 nan 8.270 nan 0.000 0.452 174 R N 0.566 121.051 120.500 -0.025 0.000 2.115 174 R HA -0.044 4.288 4.340 -0.013 0.000 0.226 174 R C 0.448 176.764 176.300 0.026 0.000 1.100 174 R CA 1.159 57.258 56.100 -0.001 0.000 0.980 174 R CB 0.155 30.457 30.300 0.002 0.000 0.875 174 R HN 0.402 nan 8.270 nan 0.000 0.445 175 Q N 0.647 120.473 119.800 0.044 0.000 2.341 175 Q HA 0.341 4.673 4.340 -0.013 0.000 0.268 175 Q C -1.159 174.884 176.000 0.072 0.000 1.013 175 Q CA -0.465 55.386 55.803 0.080 0.000 0.798 175 Q CB 2.296 31.109 28.738 0.126 0.000 1.253 175 Q HN 0.011 nan 8.270 nan 0.000 0.457 176 I N 2.891 123.504 120.570 0.072 0.000 2.362 176 I HA 0.195 4.357 4.170 -0.013 0.000 0.289 176 I C -0.580 175.602 176.117 0.108 0.000 0.994 176 I CA -0.864 60.481 61.300 0.074 0.000 1.158 176 I CB 0.705 38.728 38.000 0.038 0.000 1.315 176 I HN 0.636 nan 8.210 nan 0.000 0.451 177 Y N 7.190 127.498 120.300 0.014 0.000 2.335 177 Y HA 0.215 4.758 4.550 -0.013 0.000 0.331 177 Y C 0.470 176.377 175.900 0.012 0.000 1.094 177 Y CA 0.039 58.148 58.100 0.015 0.000 1.253 177 Y CB 0.588 39.056 38.460 0.013 0.000 1.203 177 Y HN 0.552 nan 8.280 nan 0.000 0.508 178 N N 5.728 124.122 118.700 -0.510 0.000 2.457 178 N HA 0.118 4.850 4.740 -0.013 0.000 0.250 178 N C 0.084 175.291 175.510 -0.505 0.000 0.982 178 N CA -0.173 52.671 53.050 -0.343 0.000 0.941 178 N CB 1.032 39.381 38.487 -0.230 0.000 1.120 178 N HN 0.811 nan 8.380 nan 0.000 0.505 179 K N 1.823 122.112 120.400 -0.185 0.000 2.211 179 K HA -0.073 4.239 4.320 -0.013 0.000 0.203 179 K C 0.262 176.827 176.600 -0.058 0.000 1.050 179 K CA 0.952 57.224 56.287 -0.026 0.000 0.945 179 K CB 0.366 32.928 32.500 0.102 0.000 0.732 179 K HN 0.486 nan 8.250 nan 0.000 0.451 180 D N -0.030 120.321 120.400 -0.082 0.000 2.269 180 D HA -0.084 4.548 4.640 -0.013 0.000 0.208 180 D C 1.798 178.051 176.300 -0.078 0.000 0.963 180 D CA 1.435 55.401 54.000 -0.058 0.000 0.864 180 D CB 0.220 40.992 40.800 -0.046 0.000 0.936 180 D HN 0.380 nan 8.370 nan 0.000 0.505 181 T N -5.039 109.429 114.554 -0.143 0.000 2.954 181 T HA 0.342 4.684 4.350 -0.013 0.000 0.252 181 T C 1.670 176.282 174.700 -0.146 0.000 0.983 181 T CA 0.660 62.687 62.100 -0.122 0.000 0.941 181 T CB 0.877 69.676 68.868 -0.116 0.000 1.141 181 T HN 0.097 nan 8.240 nan 0.000 0.500 182 G N 2.127 110.752 108.800 -0.292 0.000 2.155 182 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.257 182 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.257 182 G C 0.056 174.859 174.900 -0.163 0.000 0.983 182 G CA 0.175 45.142 45.100 -0.221 0.000 0.676 182 G HN 0.743 nan 8.290 nan 0.000 0.528 183 R N -0.897 119.456 120.500 -0.246 0.000 2.732 183 R HA 0.672 5.004 4.340 -0.013 0.000 0.278 183 R C -0.411 175.825 176.300 -0.106 0.000 0.976 183 R CA -0.850 55.194 56.100 -0.094 0.000 0.963 183 R CB 2.206 32.474 30.300 -0.055 0.000 1.150 183 R HN 0.063 nan 8.270 nan 0.000 0.478 184 V N 1.808 121.744 119.914 0.037 0.000 2.483 184 V HA 0.267 4.379 4.120 -0.013 0.000 0.295 184 V C -0.145 175.990 176.094 0.067 0.000 1.035 184 V CA -0.565 61.786 62.300 0.084 0.000 0.896 184 V CB 1.669 33.588 31.823 0.160 0.000 0.986 184 V HN 0.702 nan 8.190 nan 0.000 0.447 185 E N 3.070 123.302 120.200 0.053 0.000 2.199 185 E HA 0.421 4.763 4.350 -0.013 0.000 0.269 185 E C -0.898 175.736 176.600 0.057 0.000 0.899 185 E CA -1.129 55.298 56.400 0.045 0.000 0.772 185 E CB 2.302 32.011 29.700 0.016 0.000 1.155 185 E HN 0.560 nan 8.360 nan 0.000 0.408 186 M N 3.687 123.321 119.600 0.057 0.000 2.292 186 M HA -0.002 4.470 4.480 -0.013 0.000 0.342 186 M C 0.211 176.520 176.300 0.014 0.000 1.538 186 M CA 0.177 55.503 55.300 0.043 0.000 1.163 186 M CB 0.535 33.152 32.600 0.029 0.000 1.823 186 M HN 0.456 nan 8.290 nan 0.000 0.462 187 V N 1.533 121.453 119.914 0.009 0.000 3.643 187 V HA 0.437 4.549 4.120 -0.013 0.000 0.280 187 V C 0.280 176.366 176.094 -0.013 0.000 1.351 187 V CA 0.290 62.588 62.300 -0.003 0.000 1.073 187 V CB -0.617 31.206 31.823 -0.001 0.000 0.863 187 V HN 0.726 nan 8.190 nan 0.000 0.436 188 K N 1.711 122.101 120.400 -0.016 0.000 2.480 188 K HA 0.477 4.789 4.320 -0.013 0.000 0.258 188 K C -0.653 175.922 176.600 -0.042 0.000 0.990 188 K CA -0.633 55.637 56.287 -0.028 0.000 0.857 188 K CB 1.700 34.186 32.500 -0.024 0.000 1.384 188 K HN 0.373 nan 8.250 nan 0.000 0.446 189 N N 0.048 118.714 118.700 -0.058 0.000 2.327 189 N HA -0.081 4.651 4.740 -0.013 0.000 0.257 189 N C 0.631 176.091 175.510 -0.083 0.000 1.281 189 N CA -0.050 52.946 53.050 -0.090 0.000 0.942 189 N CB 0.211 38.627 38.487 -0.118 0.000 1.199 189 N HN 0.666 nan 8.380 nan 0.000 0.532 190 Q N -1.650 118.075 119.800 -0.125 0.000 2.364 190 Q HA -0.019 4.313 4.340 -0.013 0.000 0.207 190 Q C 0.822 176.809 176.000 -0.021 0.000 0.970 190 Q CA 0.849 56.596 55.803 -0.094 0.000 0.888 190 Q CB -0.232 28.411 28.738 -0.159 0.000 0.951 190 Q HN 0.593 nan 8.270 nan 0.000 0.469 191 I N 0.450 121.015 120.570 -0.010 0.000 3.793 191 I HA 0.269 4.431 4.170 -0.013 0.000 0.315 191 I C 0.936 177.056 176.117 0.005 0.000 1.275 191 I CA 0.947 62.266 61.300 0.031 0.000 1.214 191 I CB 0.300 38.337 38.000 0.061 0.000 1.018 191 I HN 0.445 nan 8.210 nan 0.000 0.439 192 G N 0.291 109.082 108.800 -0.014 0.000 2.159 192 G HA2 -0.205 3.747 3.960 -0.013 0.000 0.227 192 G HA3 -0.205 3.747 3.960 -0.013 0.000 0.227 192 G C -0.078 174.811 174.900 -0.018 0.000 0.986 192 G CA 0.015 45.106 45.100 -0.016 0.000 0.651 192 G HN 0.353 nan 8.290 nan 0.000 0.523 193 D N 1.417 121.803 120.400 -0.023 0.000 2.302 193 D HA 0.394 5.026 4.640 -0.013 0.000 0.248 193 D C 0.755 177.039 176.300 -0.028 0.000 1.094 193 D CA -0.100 53.886 54.000 -0.023 0.000 0.897 193 D CB 0.763 41.548 40.800 -0.025 0.000 1.200 193 D HN 0.448 nan 8.370 nan 0.000 0.429 194 E N 1.163 121.349 120.200 -0.023 0.000 2.414 194 E HA 0.105 4.447 4.350 -0.013 0.000 0.263 194 E C 0.004 176.588 176.600 -0.027 0.000 1.000 194 E CA -0.025 56.361 56.400 -0.023 0.000 0.914 194 E CB 0.932 30.622 29.700 -0.017 0.000 0.948 194 E HN 0.266 nan 8.360 nan 0.000 0.444 195 L N 2.932 124.138 121.223 -0.028 0.000 2.375 195 L HA 0.020 4.352 4.340 -0.013 0.000 0.271 195 L C 1.583 178.437 176.870 -0.026 0.000 1.107 195 L CA -0.598 54.222 54.840 -0.032 0.000 0.806 195 L CB 0.654 42.693 42.059 -0.033 0.000 1.146 195 L HN 0.638 nan 8.230 nan 0.000 0.447 196 D N 0.566 120.949 120.400 -0.028 0.000 2.144 196 D HA -0.135 4.497 4.640 -0.013 0.000 0.199 196 D C 0.043 176.331 176.300 -0.020 0.000 0.984 196 D CA 1.266 55.252 54.000 -0.023 0.000 0.834 196 D CB 0.121 40.906 40.800 -0.025 0.000 0.955 196 D HN 0.555 nan 8.370 nan 0.000 0.465 197 E N 0.186 120.373 120.200 -0.021 0.000 2.308 197 E HA 0.364 4.706 4.350 -0.013 0.000 0.275 197 E C -2.593 173.997 176.600 -0.018 0.000 0.890 197 E CA -2.085 54.304 56.400 -0.018 0.000 0.754 197 E CB 2.989 32.678 29.700 -0.018 0.000 1.207 197 E HN 0.042 nan 8.360 nan 0.000 0.426 198 P HA 0.093 nan 4.420 nan 0.000 0.274 198 P C -0.564 176.732 177.300 -0.006 0.000 1.237 198 P CA -0.352 62.743 63.100 -0.009 0.000 0.793 198 P CB 0.885 32.582 31.700 -0.005 0.000 0.977 199 V N 1.884 121.798 119.914 -0.000 0.000 2.370 199 V HA 0.134 4.246 4.120 -0.013 0.000 0.283 199 V C 0.406 176.514 176.094 0.024 0.000 1.023 199 V CA -0.410 61.892 62.300 0.004 0.000 0.857 199 V CB 0.924 32.744 31.823 -0.004 0.000 0.985 199 V HN 0.578 nan 8.190 nan 0.000 0.443 200 D N 3.818 124.233 120.400 0.024 0.000 2.417 200 D HA 0.169 4.801 4.640 -0.013 0.000 0.250 200 D C 0.610 176.951 176.300 0.068 0.000 1.166 200 D CA 0.211 54.234 54.000 0.038 0.000 0.881 200 D CB 0.774 41.589 40.800 0.026 0.000 1.164 200 D HN 0.493 nan 8.370 nan 0.000 0.467 201 L N 3.526 124.811 121.223 0.104 0.000 2.857 201 L HA 0.397 4.729 4.340 -0.013 0.000 0.249 201 L C 1.155 178.122 176.870 0.161 0.000 1.172 201 L CA -0.011 54.931 54.840 0.171 0.000 0.980 201 L CB -0.584 41.642 42.059 0.277 0.000 1.299 201 L HN 0.780 nan 8.230 nan 0.000 0.535 202 G N 0.840 109.703 108.800 0.105 0.000 2.728 202 G HA2 -0.193 3.759 3.960 -0.013 0.000 0.294 202 G HA3 -0.193 3.759 3.960 -0.013 0.000 0.294 202 G C -0.566 174.386 174.900 0.087 0.000 1.342 202 G CA -0.781 44.372 45.100 0.088 0.000 0.866 202 G HN 0.222 nan 8.290 nan 0.000 0.534 203 E N 1.178 121.424 120.200 0.077 0.000 2.331 203 E HA 0.406 4.748 4.350 -0.013 0.000 0.272 203 E C -2.009 174.645 176.600 0.091 0.000 1.036 203 E CA -1.279 55.175 56.400 0.090 0.000 0.864 203 E CB 0.708 30.453 29.700 0.074 0.000 1.035 203 E HN 0.315 nan 8.360 nan 0.000 0.408 204 P HA -0.061 nan 4.420 nan 0.000 0.267 204 P C -0.545 176.780 177.300 0.041 0.000 1.200 204 P CA 0.240 63.375 63.100 0.058 0.000 0.772 204 P CB 0.432 32.164 31.700 0.053 0.000 0.855 205 L N 2.544 123.780 121.223 0.021 0.000 2.461 205 L HA 0.085 4.417 4.340 -0.013 0.000 0.272 205 L C 1.113 177.992 176.870 0.014 0.000 1.197 205 L CA -0.240 54.612 54.840 0.020 0.000 0.836 205 L CB -0.069 42.001 42.059 0.018 0.000 1.105 205 L HN 0.493 nan 8.230 nan 0.000 0.477 206 D N 0.606 121.012 120.400 0.011 0.000 2.398 206 D HA 0.033 4.665 4.640 -0.013 0.000 0.247 206 D C 0.623 176.915 176.300 -0.013 0.000 1.227 206 D CA -0.463 53.538 54.000 0.001 0.000 0.980 206 D CB 0.640 41.440 40.800 0.001 0.000 1.106 206 D HN 0.479 nan 8.370 nan 0.000 0.493 207 E N -0.742 119.443 120.200 -0.025 0.000 2.077 207 E HA -0.220 4.122 4.350 -0.013 0.000 0.193 207 E C 1.678 178.230 176.600 -0.079 0.000 0.989 207 E CA 1.268 57.638 56.400 -0.051 0.000 0.800 207 E CB -0.039 29.630 29.700 -0.053 0.000 0.746 207 E HN 0.741 nan 8.360 nan 0.000 0.452 208 E N 0.177 120.341 120.200 -0.060 0.000 2.085 208 E HA -0.198 4.144 4.350 -0.013 0.000 0.194 208 E C 1.629 178.196 176.600 -0.054 0.000 0.994 208 E CA 1.715 58.078 56.400 -0.062 0.000 0.801 208 E CB 0.053 29.729 29.700 -0.040 0.000 0.743 208 E HN 0.138 nan 8.360 nan 0.000 0.453 209 T N 1.335 115.869 114.554 -0.034 0.000 2.857 209 T HA -0.037 4.305 4.350 -0.013 0.000 0.266 209 T C 1.909 176.598 174.700 -0.019 0.000 1.048 209 T CA 0.859 62.947 62.100 -0.020 0.000 1.139 209 T CB -0.118 68.747 68.868 -0.005 0.000 0.874 209 T HN 0.142 nan 8.240 nan 0.000 0.455 210 L N 0.384 121.596 121.223 -0.020 0.000 2.046 210 L HA -0.084 4.248 4.340 -0.013 0.000 0.208 210 L C 2.623 179.474 176.870 -0.033 0.000 1.077 210 L CA 0.881 55.725 54.840 0.006 0.000 0.747 210 L CB -0.482 41.593 42.059 0.027 0.000 0.896 210 L HN 0.247 nan 8.230 nan 0.000 0.432 211 M N -0.671 118.853 119.600 -0.126 0.000 2.229 211 M HA -0.171 4.301 4.480 -0.013 0.000 0.264 211 M C 2.051 178.302 176.300 -0.082 0.000 1.063 211 M CA 1.457 56.654 55.300 -0.173 0.000 1.114 211 M CB -1.004 31.456 32.600 -0.232 0.000 1.387 211 M HN 0.252 nan 8.290 nan 0.000 0.420 212 E N 0.010 120.175 120.200 -0.058 0.000 2.110 212 E HA -0.162 4.180 4.350 -0.013 0.000 0.193 212 E C 1.727 178.304 176.600 -0.038 0.000 0.988 212 E CA 0.986 57.361 56.400 -0.042 0.000 0.804 212 E CB 0.048 29.728 29.700 -0.033 0.000 0.745 212 E HN 0.498 nan 8.360 nan 0.000 0.458 213 K N 0.029 120.417 120.400 -0.020 0.000 2.354 213 K HA 0.080 4.392 4.320 -0.013 0.000 0.194 213 K C 0.777 177.395 176.600 0.031 0.000 1.038 213 K CA 0.008 56.287 56.287 -0.014 0.000 1.052 213 K CB 0.694 33.201 32.500 0.012 0.000 0.861 213 K HN -0.072 nan 8.250 nan 0.000 0.535 214 T N 0.905 115.487 114.554 0.047 0.000 2.900 214 T HA 0.015 4.357 4.350 -0.013 0.000 0.307 214 T C 1.081 175.792 174.700 0.017 0.000 1.065 214 T CA 0.217 62.369 62.100 0.086 0.000 1.105 214 T CB 0.875 69.863 68.868 0.199 0.000 0.979 214 T HN 0.307 nan 8.240 nan 0.000 0.544 215 T N 2.309 116.859 114.554 -0.008 0.000 3.085 215 T HA 0.352 4.694 4.350 -0.013 0.000 0.264 215 T C 0.559 175.141 174.700 -0.197 0.000 1.019 215 T CA -0.393 61.636 62.100 -0.118 0.000 0.910 215 T CB -0.227 68.591 68.868 -0.083 0.000 1.059 215 T HN 0.543 nan 8.240 nan 0.000 0.542 216 I N 1.798 122.296 120.570 -0.121 0.000 2.385 216 I HA 0.466 4.628 4.170 -0.013 0.000 0.294 216 I C -1.000 175.070 176.117 -0.080 0.000 0.988 216 I CA -1.525 59.705 61.300 -0.117 0.000 1.265 216 I CB 1.126 39.047 38.000 -0.131 0.000 1.388 216 I HN 0.110 nan 8.210 nan 0.000 0.480 217 Y N 7.033 127.333 120.300 -0.000 0.000 2.316 217 Y HA 0.522 5.066 4.550 -0.009 0.000 0.331 217 Y C 0.112 176.030 175.900 0.029 0.000 1.083 217 Y CA -0.171 57.967 58.100 0.062 0.000 1.206 217 Y CB 0.815 39.335 38.460 0.101 0.000 1.195 217 Y HN 0.438 nan 8.280 nan 0.000 0.497 218 R N 0.770 121.420 120.500 0.250 0.000 2.707 218 R HA 0.293 4.625 4.340 -0.013 0.000 0.272 218 R C 0.128 176.537 176.300 0.182 0.000 1.011 218 R CA -0.828 55.354 56.100 0.137 0.000 0.893 218 R CB 1.849 32.159 30.300 0.017 0.000 1.233 218 R HN 0.533 nan 8.270 nan 0.000 0.464 219 V N 1.277 121.267 119.914 0.127 0.000 2.568 219 V HA -0.195 3.917 4.120 -0.013 0.000 0.253 219 V C 0.883 177.062 176.094 0.143 0.000 1.072 219 V CA 2.649 65.019 62.300 0.117 0.000 1.084 219 V CB -0.297 31.574 31.823 0.079 0.000 0.676 219 V HN 0.864 nan 8.190 nan 0.000 0.469 220 D N -1.413 119.105 120.400 0.197 0.000 2.325 220 D HA 0.236 4.868 4.640 -0.013 0.000 0.225 220 D C 0.877 177.339 176.300 0.270 0.000 1.096 220 D CA 0.851 54.985 54.000 0.223 0.000 0.844 220 D CB 0.323 41.271 40.800 0.247 0.000 0.925 220 D HN 0.458 nan 8.370 nan 0.000 0.513 221 G N -0.258 108.726 108.800 0.306 0.000 3.244 221 G HA2 0.294 4.246 3.960 -0.013 0.000 0.197 221 G HA3 0.294 4.246 3.960 -0.013 0.000 0.197 221 G C -0.815 174.197 174.900 0.187 0.000 1.531 221 G CA -0.634 44.613 45.100 0.244 0.000 0.747 221 G HN 0.089 nan 8.290 nan 0.000 0.763 222 E N 0.655 120.991 120.200 0.228 0.000 2.156 222 E HA 0.564 4.906 4.350 -0.013 0.000 0.279 222 E C -0.326 176.475 176.600 0.335 0.000 0.965 222 E CA -0.530 56.016 56.400 0.242 0.000 0.789 222 E CB 1.891 31.740 29.700 0.248 0.000 1.098 222 E HN 0.526 nan 8.360 nan 0.000 0.397 223 A N 2.679 125.638 122.820 0.231 0.000 2.327 223 A HA 0.076 4.388 4.320 -0.013 0.000 0.283 223 A C 0.222 177.861 177.584 0.091 0.000 1.127 223 A CA -0.319 51.828 52.037 0.184 0.000 0.810 223 A CB 0.244 19.301 19.000 0.095 0.000 1.066 223 A HN 0.865 nan 8.150 nan 0.000 0.492 224 Y N 2.543 122.685 120.300 -0.264 0.000 2.224 224 Y HA -0.260 4.287 4.550 -0.006 0.000 0.289 224 Y C 2.466 178.154 175.900 -0.353 0.000 1.146 224 Y CA 2.548 60.206 58.100 -0.736 0.000 1.182 224 Y CB -0.133 37.921 38.460 -0.677 0.000 0.983 224 Y HN 0.818 nan 8.280 nan 0.000 0.524 225 R N -0.522 119.845 120.500 -0.222 0.000 2.193 225 R HA -0.134 4.198 4.340 -0.013 0.000 0.229 225 R C 0.989 177.165 176.300 -0.207 0.000 1.110 225 R CA 1.776 57.722 56.100 -0.256 0.000 0.988 225 R CB -0.571 29.658 30.300 -0.119 0.000 0.871 225 R HN 0.262 nan 8.270 nan 0.000 0.458 226 D N 0.686 121.008 120.400 -0.131 0.000 2.348 226 D HA -0.050 4.582 4.640 -0.013 0.000 0.211 226 D C -0.118 176.139 176.300 -0.072 0.000 0.998 226 D CA 0.647 54.605 54.000 -0.070 0.000 0.873 226 D CB -0.098 40.700 40.800 -0.004 0.000 0.925 226 D HN 0.168 nan 8.370 nan 0.000 0.524 227 D N 1.149 121.475 120.400 -0.124 0.000 2.619 227 D HA -0.009 4.623 4.640 -0.013 0.000 0.224 227 D C 1.742 177.948 176.300 -0.157 0.000 1.133 227 D CA -0.194 53.767 54.000 -0.066 0.000 1.017 227 D CB 0.338 41.175 40.800 0.061 0.000 1.077 227 D HN -0.095 nan 8.370 nan 0.000 0.503 228 V N 0.211 120.051 119.914 -0.124 0.000 2.594 228 V HA -0.164 3.948 4.120 -0.013 0.000 0.253 228 V C 1.686 177.707 176.094 -0.122 0.000 1.069 228 V CA 1.194 63.407 62.300 -0.147 0.000 1.082 228 V CB -0.494 31.270 31.823 -0.097 0.000 0.680 228 V HN 0.248 nan 8.190 nan 0.000 0.469 229 E N 1.329 121.484 120.200 -0.075 0.000 2.107 229 E HA -0.027 4.315 4.350 -0.013 0.000 0.191 229 E C 2.405 178.958 176.600 -0.078 0.000 0.982 229 E CA 1.197 57.560 56.400 -0.061 0.000 0.809 229 E CB -0.311 29.370 29.700 -0.031 0.000 0.756 229 E HN 0.723 nan 8.360 nan 0.000 0.459 230 A N 1.122 123.903 122.820 -0.065 0.000 1.898 230 A HA -0.120 4.192 4.320 -0.013 0.000 0.216 230 A C 2.516 180.050 177.584 -0.083 0.000 1.181 230 A CA 0.990 53.005 52.037 -0.038 0.000 0.620 230 A CB -0.635 18.477 19.000 0.186 0.000 0.819 230 A HN 0.098 nan 8.150 nan 0.000 0.442 231 V N 0.279 120.024 119.914 -0.281 0.000 2.332 231 V HA -0.301 3.811 4.120 -0.013 0.000 0.248 231 V C 2.550 178.556 176.094 -0.146 0.000 1.055 231 V CA 2.406 64.500 62.300 -0.342 0.000 1.038 231 V CB -0.776 30.749 31.823 -0.496 0.000 0.651 231 V HN 0.810 nan 8.190 nan 0.000 0.450 232 E N 0.074 120.202 120.200 -0.120 0.000 2.051 232 E HA -0.228 4.115 4.350 -0.013 0.000 0.192 232 E C 2.237 178.807 176.600 -0.050 0.000 0.991 232 E CA 1.629 57.984 56.400 -0.074 0.000 0.799 232 E CB -0.059 29.601 29.700 -0.066 0.000 0.748 232 E HN 0.456 nan 8.360 nan 0.000 0.449 233 I N 0.773 121.307 120.570 -0.059 0.000 2.226 233 I HA -0.242 3.920 4.170 -0.013 0.000 0.245 233 I C 2.524 178.632 176.117 -0.016 0.000 1.100 233 I CA 1.146 62.416 61.300 -0.050 0.000 1.374 233 I CB -0.960 36.983 38.000 -0.094 0.000 1.057 233 I HN 0.364 nan 8.210 nan 0.000 0.413 234 M N 0.864 120.469 119.600 0.008 0.000 2.117 234 M HA -0.198 4.274 4.480 -0.013 0.000 0.262 234 M C 2.254 178.587 176.300 0.055 0.000 1.065 234 M CA 1.789 57.123 55.300 0.056 0.000 1.114 234 M CB -0.506 32.169 32.600 0.125 0.000 1.361 234 M HN 0.171 nan 8.290 nan 0.000 0.408 235 Q N -0.917 118.899 119.800 0.026 0.000 2.167 235 Q HA -0.200 4.132 4.340 -0.013 0.000 0.202 235 Q C 2.250 178.294 176.000 0.073 0.000 0.970 235 Q CA 1.530 57.359 55.803 0.043 0.000 0.855 235 Q CB -0.333 28.404 28.738 -0.002 0.000 0.911 235 Q HN 0.565 nan 8.270 nan 0.000 0.438 236 R N 0.641 121.162 120.500 0.034 0.000 2.081 236 R HA -0.147 4.185 4.340 -0.013 0.000 0.235 236 R C 2.077 178.397 176.300 0.034 0.000 1.131 236 R CA 1.133 57.248 56.100 0.025 0.000 0.960 236 R CB -0.044 30.256 30.300 0.001 0.000 0.856 236 R HN 0.181 nan 8.270 nan 0.000 0.436 237 I N 0.586 121.180 120.570 0.039 0.000 2.226 237 I HA -0.245 3.917 4.170 -0.013 0.000 0.245 237 I C 2.287 178.434 176.117 0.049 0.000 1.100 237 I CA 1.600 62.921 61.300 0.035 0.000 1.374 237 I CB -1.441 36.580 38.000 0.035 0.000 1.057 237 I HN 0.367 nan 8.210 nan 0.000 0.413 238 H N 1.106 120.176 119.070 0.000 0.000 2.289 238 H HA -0.162 4.386 4.556 -0.014 0.000 0.296 238 H C 2.206 177.536 175.328 0.003 0.000 1.091 238 H CA 2.493 58.541 56.048 0.002 0.000 1.274 238 H CB -0.167 29.595 29.762 0.001 0.000 1.364 238 H HN 0.038 nan 8.280 nan 0.000 0.490 239 V N 0.449 120.364 119.914 0.002 0.000 2.358 239 V HA -0.217 3.895 4.120 -0.013 0.000 0.246 239 V C 2.707 178.762 176.094 -0.064 0.000 1.047 239 V CA 1.764 64.036 62.300 -0.047 0.000 1.035 239 V CB -0.559 31.282 31.823 0.030 0.000 0.658 239 V HN 0.404 nan 8.190 nan 0.000 0.452 240 L N -0.673 120.530 121.223 -0.033 0.000 2.093 240 L HA -0.159 4.173 4.340 -0.013 0.000 0.208 240 L C 2.763 179.611 176.870 -0.037 0.000 1.085 240 L CA 1.585 56.410 54.840 -0.024 0.000 0.755 240 L CB -0.605 41.447 42.059 -0.011 0.000 0.904 240 L HN 0.226 nan 8.230 nan 0.000 0.435 241 R N -0.477 119.986 120.500 -0.062 0.000 2.081 241 R HA -0.107 4.225 4.340 -0.013 0.000 0.235 241 R C 2.556 178.808 176.300 -0.081 0.000 1.131 241 R CA 1.521 57.584 56.100 -0.063 0.000 0.960 241 R CB -0.301 29.955 30.300 -0.072 0.000 0.856 241 R HN 0.264 nan 8.270 nan 0.000 0.436 242 S N 1.070 116.676 115.700 -0.157 0.000 2.359 242 S HA -0.210 4.252 4.470 -0.013 0.000 0.224 242 S C 1.897 176.486 174.600 -0.018 0.000 1.035 242 S CA 1.343 59.460 58.200 -0.139 0.000 1.018 242 S CB -0.173 62.886 63.200 -0.234 0.000 0.876 242 S HN 0.386 nan 8.310 nan 0.000 0.448 243 Q N 0.223 120.023 119.800 -0.000 0.000 2.119 243 Q HA -0.013 4.319 4.340 -0.013 0.000 0.201 243 Q C 2.538 178.590 176.000 0.087 0.000 0.972 243 Q CA 1.160 57.013 55.803 0.083 0.000 0.847 243 Q CB -0.489 28.280 28.738 0.052 0.000 0.903 243 Q HN 0.628 nan 8.270 nan 0.000 0.433 244 G N 0.384 109.202 108.800 0.031 0.000 2.422 244 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.218 244 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.218 244 G C 1.322 176.235 174.900 0.021 0.000 1.146 244 G CA 0.773 45.881 45.100 0.015 0.000 0.769 244 G HN 0.474 nan 8.290 nan 0.000 0.547 245 G N -0.044 108.779 108.800 0.038 0.000 2.443 245 G HA2 -0.077 3.875 3.960 -0.013 0.000 0.219 245 G HA3 -0.077 3.875 3.960 -0.013 0.000 0.219 245 G C 1.485 176.449 174.900 0.108 0.000 1.131 245 G CA 0.816 45.946 45.100 0.050 0.000 0.775 245 G HN 0.358 nan 8.290 nan 0.000 0.547 246 F N 2.421 122.354 119.950 -0.029 0.000 2.094 246 F HA 0.176 4.696 4.527 -0.013 0.000 0.291 246 F C 0.928 176.718 175.800 -0.018 0.000 1.109 246 F CA 0.965 58.952 58.000 -0.022 0.000 1.221 246 F CB -0.012 38.974 39.000 -0.024 0.000 1.014 246 F HN 0.343 nan 8.300 nan 0.000 0.473 247 N N 0.000 118.530 118.700 -0.284 0.000 1.763 247 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 247 N CA 0.000 52.800 53.050 -0.417 0.000 0.885 247 N CB 0.000 38.003 38.487 -0.807 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667