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 1wow_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNLAQKLRYG TQQSHTLAEN TAYMKCFLKG IVEREPFRQL LANLYYLYSA DATA SEQUENCE LEAALRQHRD NEIISAIYFP ELNRTDKLAE DLTYYYGPNW QQIIQPTPCA DATA SEQUENCE KIYVDRLKTI AASEPELLIA HCYTRYLGDL SGGQSLKNII RSALQLPEGE DATA SEQUENCE GTAMYEFDSL PTPGDRRQFK EIYRDVLNSL PLDEATINRI VEEANYAFSL DATA SEQUENCE NREVMHDLED LIKAAIGEHT FDLLTRQDRP GSTEAXXXXG HPITLMVGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 N N 0.167 118.869 118.700 0.004 0.000 2.467 3 N HA 0.338 5.043 4.740 -0.059 0.000 0.278 3 N C 1.092 176.602 175.510 0.000 0.000 1.306 3 N CA -0.268 52.788 53.050 0.010 0.000 0.905 3 N CB 0.594 39.094 38.487 0.022 0.000 1.236 3 N HN 0.519 nan 8.380 nan 0.000 0.509 4 L N 0.750 121.965 121.223 -0.014 0.000 2.042 4 L HA -0.033 4.271 4.340 -0.059 0.000 0.210 4 L C 2.067 178.895 176.870 -0.069 0.000 1.076 4 L CA 1.729 56.547 54.840 -0.036 0.000 0.749 4 L CB -0.577 41.463 42.059 -0.033 0.000 0.893 4 L HN 0.243 nan 8.230 nan 0.000 0.432 5 A N -1.029 121.763 122.820 -0.047 0.000 1.908 5 A HA -0.279 4.005 4.320 -0.059 0.000 0.218 5 A C 2.171 179.711 177.584 -0.073 0.000 1.181 5 A CA 2.090 54.095 52.037 -0.053 0.000 0.627 5 A CB -0.593 18.409 19.000 0.002 0.000 0.818 5 A HN 0.606 nan 8.150 nan 0.000 0.445 6 Q N -0.503 119.284 119.800 -0.022 0.000 2.212 6 Q HA 0.042 4.346 4.340 -0.059 0.000 0.199 6 Q C 2.009 178.033 176.000 0.041 0.000 0.950 6 Q CA 0.960 56.771 55.803 0.013 0.000 0.863 6 Q CB -0.027 28.788 28.738 0.129 0.000 0.944 6 Q HN 0.461 nan 8.270 nan 0.000 0.465 7 K N 0.338 120.747 120.400 0.015 0.000 2.097 7 K HA -0.074 4.211 4.320 -0.059 0.000 0.206 7 K C 1.965 178.539 176.600 -0.043 0.000 1.049 7 K CA 0.955 57.252 56.287 0.017 0.000 0.933 7 K CB -0.273 32.223 32.500 -0.007 0.000 0.717 7 K HN 0.266 nan 8.250 nan 0.000 0.442 8 L N 0.337 121.462 121.223 -0.164 0.000 2.027 8 L HA -0.169 4.136 4.340 -0.059 0.000 0.206 8 L C 2.687 179.451 176.870 -0.177 0.000 1.074 8 L CA 1.054 55.707 54.840 -0.312 0.000 0.745 8 L CB -0.423 41.127 42.059 -0.849 0.000 0.898 8 L HN 0.080 nan 8.230 nan 0.000 0.433 9 R N 0.032 120.428 120.500 -0.174 0.000 2.097 9 R HA -0.247 4.057 4.340 -0.059 0.000 0.236 9 R C 2.147 178.292 176.300 -0.258 0.000 1.135 9 R CA 2.223 58.212 56.100 -0.185 0.000 0.934 9 R CB -0.943 29.109 30.300 -0.413 0.000 0.846 9 R HN 0.260 nan 8.270 nan 0.000 0.431 10 Y N -0.690 119.611 120.300 0.002 0.000 2.337 10 Y HA 0.241 4.786 4.550 -0.007 0.000 0.293 10 Y C 2.334 178.220 175.900 -0.023 0.000 1.123 10 Y CA 1.087 59.179 58.100 -0.013 0.000 1.201 10 Y CB -0.757 37.695 38.460 -0.014 0.000 1.011 10 Y HN 0.329 nan 8.280 nan 0.000 0.545 11 G N -0.981 107.879 108.800 0.100 0.000 2.509 11 G HA2 -0.168 3.757 3.960 -0.059 0.000 0.218 11 G HA3 -0.168 3.757 3.960 -0.059 0.000 0.218 11 G C 1.349 176.253 174.900 0.008 0.000 1.124 11 G CA 1.538 46.666 45.100 0.047 0.000 0.776 11 G HN 0.442 nan 8.290 nan 0.000 0.547 12 T N -3.187 111.359 114.554 -0.014 0.000 3.132 12 T HA 0.227 4.542 4.350 -0.059 0.000 0.274 12 T C 1.635 176.200 174.700 -0.226 0.000 1.011 12 T CA 0.386 62.413 62.100 -0.121 0.000 0.899 12 T CB 0.419 69.269 68.868 -0.030 0.000 1.089 12 T HN 0.264 nan 8.240 nan 0.000 0.543 13 Q N 1.293 121.040 119.800 -0.088 0.000 2.077 13 Q HA -0.251 4.054 4.340 -0.059 0.000 0.206 13 Q C 2.344 178.300 176.000 -0.073 0.000 0.989 13 Q CA 2.026 57.791 55.803 -0.064 0.000 0.853 13 Q CB -0.188 28.569 28.738 0.032 0.000 0.907 13 Q HN 0.779 nan 8.270 nan 0.000 0.418 14 Q N -0.657 119.100 119.800 -0.072 0.000 2.079 14 Q HA -0.132 4.173 4.340 -0.059 0.000 0.200 14 Q C 2.002 177.932 176.000 -0.117 0.000 0.974 14 Q CA 1.683 57.449 55.803 -0.062 0.000 0.840 14 Q CB -0.019 28.696 28.738 -0.039 0.000 0.898 14 Q HN 0.313 nan 8.270 nan 0.000 0.430 15 S N 0.240 115.800 115.700 -0.234 0.000 2.399 15 S HA -0.182 4.253 4.470 -0.059 0.000 0.231 15 S C 1.651 175.986 174.600 -0.441 0.000 1.022 15 S CA 1.058 59.060 58.200 -0.331 0.000 0.983 15 S CB -0.476 62.447 63.200 -0.461 0.000 0.803 15 S HN 0.514 nan 8.310 nan 0.000 0.480 16 H N 1.627 120.289 119.070 -0.680 0.000 2.321 16 H HA -0.070 4.451 4.556 -0.058 0.000 0.300 16 H C 2.023 177.306 175.328 -0.074 0.000 1.087 16 H CA 1.994 57.840 56.048 -0.337 0.000 1.319 16 H CB -0.533 29.094 29.762 -0.225 0.000 1.379 16 H HN 0.308 nan 8.280 nan 0.000 0.501 17 T N 2.019 116.632 114.554 0.098 0.000 2.684 17 T HA -0.139 4.175 4.350 -0.059 0.000 0.267 17 T C 2.503 177.211 174.700 0.013 0.000 1.036 17 T CA 1.426 63.577 62.100 0.085 0.000 1.148 17 T CB -0.445 68.454 68.868 0.052 0.000 0.863 17 T HN 0.226 nan 8.240 nan 0.000 0.436 18 L N 0.743 121.958 121.223 -0.014 0.000 2.042 18 L HA -0.171 4.134 4.340 -0.059 0.000 0.210 18 L C 3.053 179.923 176.870 0.002 0.000 1.076 18 L CA 1.336 56.172 54.840 -0.008 0.000 0.749 18 L CB -0.722 41.330 42.059 -0.011 0.000 0.893 18 L HN 0.270 nan 8.230 nan 0.000 0.432 19 A N -0.093 122.727 122.820 0.001 0.000 1.902 19 A HA -0.219 4.066 4.320 -0.059 0.000 0.217 19 A C 2.125 179.696 177.584 -0.022 0.000 1.181 19 A CA 1.667 53.714 52.037 0.016 0.000 0.623 19 A CB -0.439 18.603 19.000 0.070 0.000 0.818 19 A HN 0.484 nan 8.150 nan 0.000 0.443 20 E N -0.093 120.071 120.200 -0.058 0.000 2.338 20 E HA -0.085 4.229 4.350 -0.059 0.000 0.197 20 E C 0.460 177.062 176.600 0.004 0.000 1.007 20 E CA 0.611 56.993 56.400 -0.031 0.000 0.849 20 E CB -0.092 29.607 29.700 -0.000 0.000 0.774 20 E HN 0.504 nan 8.360 nan 0.000 0.506 21 N N 1.371 120.075 118.700 0.007 0.000 2.251 21 N HA -0.005 4.699 4.740 -0.059 0.000 0.217 21 N C -0.162 175.357 175.510 0.014 0.000 1.124 21 N CA 0.224 53.279 53.050 0.008 0.000 0.843 21 N CB 0.690 39.179 38.487 0.004 0.000 1.024 21 N HN 0.135 nan 8.380 nan 0.000 0.501 22 T N -2.869 111.708 114.554 0.037 0.000 2.899 22 T HA 0.416 4.730 4.350 -0.059 0.000 0.295 22 T C 1.603 176.354 174.700 0.084 0.000 1.033 22 T CA -0.444 61.694 62.100 0.064 0.000 1.084 22 T CB 1.903 70.831 68.868 0.099 0.000 0.979 22 T HN 0.048 nan 8.240 nan 0.000 0.532 23 A N 1.548 124.427 122.820 0.100 0.000 1.948 23 A HA -0.097 4.187 4.320 -0.059 0.000 0.220 23 A C 1.973 179.614 177.584 0.094 0.000 1.177 23 A CA 1.706 53.767 52.037 0.039 0.000 0.636 23 A CB -1.483 17.621 19.000 0.174 0.000 0.815 23 A HN 0.997 nan 8.150 nan 0.000 0.449 24 Y N -0.383 119.996 120.300 0.131 0.000 2.089 24 Y HA -0.239 4.275 4.550 -0.060 0.000 0.282 24 Y C 2.475 178.482 175.900 0.178 0.000 1.139 24 Y CA 2.340 60.548 58.100 0.180 0.000 1.123 24 Y CB -0.183 38.395 38.460 0.198 0.000 0.980 24 Y HN 0.215 nan 8.280 nan 0.000 0.493 25 M N 0.296 120.098 119.600 0.337 0.000 2.229 25 M HA -0.184 4.260 4.480 -0.059 0.000 0.264 25 M C 1.921 178.280 176.300 0.099 0.000 1.063 25 M CA 1.547 56.964 55.300 0.196 0.000 1.114 25 M CB -0.878 31.779 32.600 0.093 0.000 1.387 25 M HN 0.285 nan 8.290 nan 0.000 0.420 26 K N -0.564 119.862 120.400 0.043 0.000 2.002 26 K HA -0.137 4.148 4.320 -0.059 0.000 0.209 26 K C 2.169 178.752 176.600 -0.028 0.000 1.048 26 K CA 1.593 57.872 56.287 -0.012 0.000 0.930 26 K CB -0.172 32.288 32.500 -0.067 0.000 0.714 26 K HN 0.324 nan 8.250 nan 0.000 0.438 27 C N 0.262 119.518 119.300 -0.073 0.000 2.429 27 C HA -0.107 4.318 4.460 -0.059 0.000 0.277 27 C C 2.402 177.367 174.990 -0.041 0.000 1.262 27 C CA 0.133 59.090 59.018 -0.102 0.000 1.733 27 C CB -0.892 26.755 27.740 -0.155 0.000 2.010 27 C HN 0.415 nan 8.230 nan 0.000 0.483 28 F N 1.300 121.134 119.950 -0.193 0.000 2.043 28 F HA -0.128 4.365 4.527 -0.057 0.000 0.297 28 F C 2.148 177.891 175.800 -0.094 0.000 1.121 28 F CA 1.538 59.441 58.000 -0.162 0.000 1.199 28 F CB -0.713 38.220 39.000 -0.112 0.000 0.968 28 F HN 0.029 nan 8.300 nan 0.000 0.478 29 L N 0.226 121.633 121.223 0.307 0.000 2.353 29 L HA -0.178 4.127 4.340 -0.059 0.000 0.220 29 L C 1.885 178.803 176.870 0.080 0.000 1.133 29 L CA 1.593 56.535 54.840 0.171 0.000 0.798 29 L CB -1.075 41.027 42.059 0.071 0.000 0.922 29 L HN 0.282 nan 8.230 nan 0.000 0.445 30 K N -1.069 119.353 120.400 0.036 0.000 2.404 30 K HA 0.165 4.449 4.320 -0.059 0.000 0.194 30 K C 1.215 177.797 176.600 -0.030 0.000 1.023 30 K CA 0.565 56.847 56.287 -0.008 0.000 1.094 30 K CB 0.451 32.931 32.500 -0.032 0.000 0.841 30 K HN 0.374 nan 8.250 nan 0.000 0.523 31 G N 1.150 109.925 108.800 -0.043 0.000 2.211 31 G HA2 -0.154 3.770 3.960 -0.059 0.000 0.201 31 G HA3 -0.154 3.770 3.960 -0.059 0.000 0.201 31 G C -0.034 174.769 174.900 -0.162 0.000 0.997 31 G CA -0.631 44.412 45.100 -0.094 0.000 0.652 31 G HN 0.103 nan 8.290 nan 0.000 0.500 32 I N 2.422 122.890 120.570 -0.170 0.000 2.278 32 I HA 0.418 4.553 4.170 -0.059 0.000 0.296 32 I C 0.232 176.138 176.117 -0.352 0.000 1.121 32 I CA -0.524 60.655 61.300 -0.201 0.000 1.267 32 I CB 0.410 38.325 38.000 -0.140 0.000 1.447 32 I HN -0.078 nan 8.210 nan 0.000 0.509 33 V N 6.387 126.068 119.914 -0.388 0.000 2.443 33 V HA 0.357 4.441 4.120 -0.059 0.000 0.293 33 V C 0.093 176.022 176.094 -0.275 0.000 1.021 33 V CA -0.744 61.248 62.300 -0.512 0.000 0.848 33 V CB 2.144 33.520 31.823 -0.745 0.000 0.998 33 V HN 0.496 nan 8.190 nan 0.000 0.424 34 E N 3.361 123.463 120.200 -0.164 0.000 2.191 34 E HA 0.421 4.736 4.350 -0.059 0.000 0.278 34 E C 0.697 177.306 176.600 0.014 0.000 0.972 34 E CA -0.596 55.771 56.400 -0.056 0.000 0.804 34 E CB 2.347 32.038 29.700 -0.015 0.000 1.110 34 E HN 0.457 nan 8.360 nan 0.000 0.394 35 R N 1.553 122.065 120.500 0.020 0.000 2.083 35 R HA -0.232 4.073 4.340 -0.059 0.000 0.237 35 R C 1.693 178.012 176.300 0.031 0.000 1.137 35 R CA 1.929 58.061 56.100 0.053 0.000 0.951 35 R CB 0.105 30.442 30.300 0.062 0.000 0.851 35 R HN 0.427 nan 8.270 nan 0.000 0.434 36 E N 0.209 120.424 120.200 0.026 0.000 2.012 36 E HA -0.125 4.190 4.350 -0.059 0.000 0.197 36 E C -0.931 175.706 176.600 0.061 0.000 1.007 36 E CA 1.960 58.373 56.400 0.021 0.000 0.816 36 E CB -0.842 28.880 29.700 0.036 0.000 0.762 36 E HN 0.272 nan 8.360 nan 0.000 0.451 37 P HA -0.141 nan 4.420 nan 0.000 0.220 37 P C 1.441 178.884 177.300 0.239 0.000 1.148 37 P CA 1.062 64.281 63.100 0.198 0.000 0.803 37 P CB -0.203 31.662 31.700 0.275 0.000 0.782 38 F N 2.913 122.908 119.950 0.074 0.000 2.146 38 F HA -0.107 4.384 4.527 -0.060 0.000 0.298 38 F C 2.504 178.252 175.800 -0.088 0.000 1.096 38 F CA 1.359 59.389 58.000 0.050 0.000 1.275 38 F CB -0.517 38.440 39.000 -0.071 0.000 1.008 38 F HN -0.202 nan 8.300 nan 0.000 0.480 39 R N 0.052 120.345 120.500 -0.345 0.000 2.189 39 R HA -0.081 4.224 4.340 -0.059 0.000 0.218 39 R C 1.792 178.017 176.300 -0.127 0.000 1.074 39 R CA 1.363 57.182 56.100 -0.468 0.000 0.991 39 R CB -0.874 29.097 30.300 -0.548 0.000 0.883 39 R HN 0.392 nan 8.270 nan 0.000 0.457 40 Q N 0.517 120.305 119.800 -0.021 0.000 2.245 40 Q HA -0.054 4.251 4.340 -0.059 0.000 0.201 40 Q C 1.932 177.942 176.000 0.017 0.000 0.955 40 Q CA 0.777 56.637 55.803 0.095 0.000 0.870 40 Q CB 0.041 28.841 28.738 0.104 0.000 0.945 40 Q HN 0.268 nan 8.270 nan 0.000 0.461 41 L N 0.629 121.800 121.223 -0.087 0.000 2.044 41 L HA -0.119 4.186 4.340 -0.059 0.000 0.205 41 L C 1.918 178.701 176.870 -0.145 0.000 1.075 41 L CA 1.558 56.321 54.840 -0.129 0.000 0.747 41 L CB -0.597 41.370 42.059 -0.152 0.000 0.903 41 L HN 0.171 nan 8.230 nan 0.000 0.435 42 L N -0.496 120.554 121.223 -0.288 0.000 2.079 42 L HA -0.206 4.099 4.340 -0.059 0.000 0.210 42 L C 2.642 179.492 176.870 -0.033 0.000 1.081 42 L CA 1.195 55.901 54.840 -0.224 0.000 0.752 42 L CB -0.984 40.857 42.059 -0.363 0.000 0.896 42 L HN 0.404 nan 8.230 nan 0.000 0.433 43 A N 0.222 123.074 122.820 0.054 0.000 1.877 43 A HA -0.209 4.076 4.320 -0.059 0.000 0.216 43 A C 2.046 179.784 177.584 0.257 0.000 1.186 43 A CA 1.811 53.947 52.037 0.165 0.000 0.620 43 A CB -0.540 18.597 19.000 0.227 0.000 0.822 43 A HN 0.405 nan 8.150 nan 0.000 0.443 44 N N 0.285 119.095 118.700 0.183 0.000 2.104 44 N HA -0.108 4.597 4.740 -0.059 0.000 0.190 44 N C 1.608 177.176 175.510 0.096 0.000 1.024 44 N CA 1.378 54.530 53.050 0.171 0.000 0.853 44 N CB -0.502 38.006 38.487 0.035 0.000 1.008 44 N HN 0.523 nan 8.380 nan 0.000 0.424 45 L N -0.532 120.711 121.223 0.035 0.000 2.141 45 L HA -0.157 4.148 4.340 -0.059 0.000 0.209 45 L C 2.220 179.158 176.870 0.112 0.000 1.094 45 L CA 0.790 55.642 54.840 0.020 0.000 0.763 45 L CB -0.508 41.600 42.059 0.082 0.000 0.908 45 L HN 0.166 nan 8.230 nan 0.000 0.437 46 Y N 0.317 120.608 120.300 -0.016 0.000 2.128 46 Y HA -0.322 4.193 4.550 -0.059 0.000 0.284 46 Y C 2.424 178.273 175.900 -0.086 0.000 1.154 46 Y CA 1.598 59.648 58.100 -0.083 0.000 1.149 46 Y CB -0.641 37.694 38.460 -0.209 0.000 0.976 46 Y HN 0.034 nan 8.280 nan 0.000 0.505 47 Y N -0.340 119.932 120.300 -0.046 0.000 2.274 47 Y HA -0.242 4.272 4.550 -0.059 0.000 0.290 47 Y C 2.572 178.329 175.900 -0.239 0.000 1.145 47 Y CA 1.433 59.442 58.100 -0.151 0.000 1.203 47 Y CB -0.391 38.053 38.460 -0.027 0.000 0.984 47 Y HN 0.254 nan 8.280 nan 0.000 0.533 48 L N -1.276 119.853 121.223 -0.157 0.000 1.988 48 L HA -0.253 4.051 4.340 -0.059 0.000 0.207 48 L C 1.931 178.548 176.870 -0.422 0.000 1.071 48 L CA 1.588 56.162 54.840 -0.443 0.000 0.744 48 L CB -0.438 41.165 42.059 -0.760 0.000 0.893 48 L HN 0.162 nan 8.230 nan 0.000 0.433 49 Y N 0.013 120.156 120.300 -0.261 0.000 2.274 49 Y HA -0.207 4.307 4.550 -0.059 0.000 0.290 49 Y C 2.887 178.685 175.900 -0.169 0.000 1.145 49 Y CA 1.481 59.466 58.100 -0.191 0.000 1.203 49 Y CB -0.588 37.775 38.460 -0.162 0.000 0.984 49 Y HN 0.228 nan 8.280 nan 0.000 0.533 50 S N -0.149 115.450 115.700 -0.169 0.000 2.359 50 S HA -0.271 4.163 4.470 -0.059 0.000 0.224 50 S C 2.353 176.894 174.600 -0.097 0.000 1.035 50 S CA 1.265 59.328 58.200 -0.229 0.000 1.018 50 S CB -0.708 62.194 63.200 -0.496 0.000 0.876 50 S HN 0.535 nan 8.310 nan 0.000 0.448 51 A N 1.036 123.799 122.820 -0.094 0.000 1.930 51 A HA 0.027 4.312 4.320 -0.059 0.000 0.217 51 A C 2.108 179.679 177.584 -0.021 0.000 1.175 51 A CA 1.173 53.182 52.037 -0.046 0.000 0.627 51 A CB -0.629 18.342 19.000 -0.047 0.000 0.815 51 A HN 0.400 nan 8.150 nan 0.000 0.443 52 L N 0.120 121.320 121.223 -0.037 0.000 1.976 52 L HA -0.126 4.179 4.340 -0.059 0.000 0.209 52 L C 2.111 179.048 176.870 0.111 0.000 1.071 52 L CA 2.601 57.457 54.840 0.026 0.000 0.746 52 L CB -0.873 41.182 42.059 -0.007 0.000 0.890 52 L HN 0.490 nan 8.230 nan 0.000 0.432 53 E N -0.579 119.714 120.200 0.155 0.000 2.153 53 E HA -0.194 4.120 4.350 -0.059 0.000 0.194 53 E C 2.127 178.761 176.600 0.056 0.000 0.988 53 E CA 1.172 57.683 56.400 0.184 0.000 0.811 53 E CB -0.270 29.571 29.700 0.235 0.000 0.746 53 E HN 0.673 nan 8.360 nan 0.000 0.466 54 A N 1.050 123.888 122.820 0.029 0.000 1.897 54 A HA -0.034 4.251 4.320 -0.059 0.000 0.215 54 A C 2.361 179.938 177.584 -0.012 0.000 1.181 54 A CA 1.433 53.467 52.037 -0.005 0.000 0.620 54 A CB -0.631 18.367 19.000 -0.004 0.000 0.821 54 A HN 0.300 nan 8.150 nan 0.000 0.443 55 A N -0.131 122.710 122.820 0.035 0.000 1.933 55 A HA -0.062 4.223 4.320 -0.059 0.000 0.218 55 A C 2.165 179.821 177.584 0.119 0.000 1.175 55 A CA 1.533 53.638 52.037 0.113 0.000 0.628 55 A CB -0.616 18.454 19.000 0.116 0.000 0.814 55 A HN 0.476 nan 8.150 nan 0.000 0.444 56 L N -1.342 119.893 121.223 0.019 0.000 2.056 56 L HA -0.168 4.137 4.340 -0.059 0.000 0.207 56 L C 2.892 179.573 176.870 -0.315 0.000 1.078 56 L CA 1.422 56.206 54.840 -0.093 0.000 0.749 56 L CB -0.481 41.514 42.059 -0.107 0.000 0.901 56 L HN 0.348 nan 8.230 nan 0.000 0.433 57 R N -0.337 119.936 120.500 -0.379 0.000 2.075 57 R HA -0.199 4.105 4.340 -0.059 0.000 0.232 57 R C 2.310 178.481 176.300 -0.215 0.000 1.126 57 R CA 1.356 57.237 56.100 -0.364 0.000 0.963 57 R CB -0.230 29.933 30.300 -0.228 0.000 0.858 57 R HN 0.243 nan 8.270 nan 0.000 0.435 58 Q N 0.098 119.778 119.800 -0.199 0.000 2.170 58 Q HA -0.149 4.156 4.340 -0.059 0.000 0.203 58 Q C 0.759 176.504 176.000 -0.425 0.000 0.976 58 Q CA 1.549 57.173 55.803 -0.297 0.000 0.858 58 Q CB 0.090 28.614 28.738 -0.356 0.000 0.907 58 Q HN 0.430 nan 8.270 nan 0.000 0.433 59 H N -0.707 118.324 119.070 -0.065 0.000 2.507 59 H HA 0.276 4.797 4.556 -0.058 0.000 0.294 59 H C 0.532 175.838 175.328 -0.037 0.000 1.064 59 H CA -0.038 55.987 56.048 -0.038 0.000 1.138 59 H CB 0.370 30.122 29.762 -0.017 0.000 1.515 59 H HN 0.255 nan 8.280 nan 0.000 0.547 60 R N 1.049 121.541 120.500 -0.013 0.000 2.339 60 R HA -0.059 4.246 4.340 -0.059 0.000 0.199 60 R C 1.196 177.506 176.300 0.017 0.000 1.018 60 R CA 0.574 56.675 56.100 0.000 0.000 1.036 60 R CB 0.210 30.492 30.300 -0.030 0.000 0.899 60 R HN 0.451 nan 8.270 nan 0.000 0.473 61 D N -0.383 120.027 120.400 0.017 0.000 2.317 61 D HA -0.133 4.472 4.640 -0.059 0.000 0.211 61 D C 0.276 176.598 176.300 0.037 0.000 0.966 61 D CA 0.384 54.395 54.000 0.019 0.000 0.876 61 D CB -0.215 40.592 40.800 0.012 0.000 0.927 61 D HN -0.030 nan 8.370 nan 0.000 0.519 62 N N 1.899 120.633 118.700 0.058 0.000 2.437 62 N HA -0.041 4.664 4.740 -0.059 0.000 0.243 62 N C 1.155 176.694 175.510 0.048 0.000 1.041 62 N CA -0.056 53.029 53.050 0.058 0.000 0.940 62 N CB 1.180 39.715 38.487 0.079 0.000 1.133 62 N HN 0.267 nan 8.380 nan 0.000 0.506 63 E N 4.256 124.477 120.200 0.034 0.000 2.147 63 E HA -0.241 4.073 4.350 -0.059 0.000 0.199 63 E C 1.207 177.826 176.600 0.033 0.000 1.005 63 E CA 0.933 57.350 56.400 0.028 0.000 0.810 63 E CB -0.014 29.697 29.700 0.018 0.000 0.736 63 E HN 0.471 nan 8.360 nan 0.000 0.460 64 I N 1.590 122.182 120.570 0.038 0.000 2.076 64 I HA -0.259 3.876 4.170 -0.059 0.000 0.237 64 I C 2.725 178.882 176.117 0.066 0.000 1.059 64 I CA 1.326 62.652 61.300 0.043 0.000 1.317 64 I CB -0.941 37.084 38.000 0.042 0.000 1.037 64 I HN 0.229 nan 8.210 nan 0.000 0.398 65 I N 0.229 120.847 120.570 0.080 0.000 2.361 65 I HA -0.298 3.836 4.170 -0.059 0.000 0.251 65 I C 2.778 178.971 176.117 0.127 0.000 1.133 65 I CA 1.290 62.658 61.300 0.114 0.000 1.413 65 I CB -0.249 37.817 38.000 0.110 0.000 1.073 65 I HN 0.243 nan 8.210 nan 0.000 0.424 66 S N 0.507 116.259 115.700 0.086 0.000 2.382 66 S HA -0.162 4.273 4.470 -0.059 0.000 0.228 66 S C 2.155 176.786 174.600 0.053 0.000 1.027 66 S CA 1.439 59.687 58.200 0.080 0.000 0.991 66 S CB -0.102 63.124 63.200 0.043 0.000 0.823 66 S HN 0.489 nan 8.310 nan 0.000 0.469 67 A N 0.660 123.497 122.820 0.029 0.000 1.968 67 A HA 0.223 4.508 4.320 -0.059 0.000 0.217 67 A C 2.054 179.639 177.584 0.001 0.000 1.169 67 A CA 0.984 53.009 52.037 -0.021 0.000 0.638 67 A CB -0.504 18.494 19.000 -0.003 0.000 0.812 67 A HN 0.631 nan 8.150 nan 0.000 0.446 68 I N -1.408 119.229 120.570 0.112 0.000 3.684 68 I HA 0.086 4.221 4.170 -0.059 0.000 0.304 68 I C 0.041 176.413 176.117 0.424 0.000 1.278 68 I CA -0.118 61.321 61.300 0.233 0.000 1.272 68 I CB -0.012 38.093 38.000 0.175 0.000 1.029 68 I HN 0.363 nan 8.210 nan 0.000 0.458 69 Y N 1.317 121.690 120.300 0.121 0.000 2.404 69 Y HA 0.296 4.810 4.550 -0.060 0.000 0.344 69 Y C -1.213 174.692 175.900 0.009 0.000 0.995 69 Y CA -0.847 57.337 58.100 0.140 0.000 1.201 69 Y CB 0.105 38.604 38.460 0.065 0.000 1.151 69 Y HN -0.029 nan 8.280 nan 0.000 0.517 70 F N 9.177 128.920 119.950 -0.345 0.000 2.443 70 F HA 0.321 4.813 4.527 -0.058 0.000 0.369 70 F C -1.487 173.994 175.800 -0.532 0.000 1.090 70 F CA -2.003 55.811 58.000 -0.311 0.000 1.129 70 F CB 1.304 40.362 39.000 0.098 0.000 1.367 70 F HN 0.454 nan 8.300 nan 0.000 0.465 71 P HA -0.266 nan 4.420 nan 0.000 0.218 71 P C 1.149 178.363 177.300 -0.144 0.000 1.146 71 P CA 1.607 64.464 63.100 -0.405 0.000 0.813 71 P CB 0.105 31.632 31.700 -0.289 0.000 0.778 72 E N 0.371 120.522 120.200 -0.083 0.000 2.333 72 E HA -0.131 4.184 4.350 -0.059 0.000 0.198 72 E C 1.805 178.378 176.600 -0.044 0.000 1.007 72 E CA 0.716 57.089 56.400 -0.045 0.000 0.845 72 E CB -0.807 28.882 29.700 -0.018 0.000 0.766 72 E HN 0.302 nan 8.360 nan 0.000 0.507 73 L N 0.772 121.937 121.223 -0.096 0.000 2.477 73 L HA 0.098 4.402 4.340 -0.059 0.000 0.220 73 L C 0.603 177.440 176.870 -0.055 0.000 1.106 73 L CA -0.199 54.600 54.840 -0.068 0.000 0.851 73 L CB -0.497 41.304 42.059 -0.430 0.000 0.994 73 L HN 0.038 nan 8.230 nan 0.000 0.462 74 N N 1.397 120.064 118.700 -0.054 0.000 2.217 74 N HA -0.105 4.599 4.740 -0.059 0.000 0.268 74 N C 0.640 176.113 175.510 -0.062 0.000 1.290 74 N CA -0.141 52.943 53.050 0.056 0.000 0.831 74 N CB 0.529 39.059 38.487 0.072 0.000 1.057 74 N HN 0.161 nan 8.380 nan 0.000 0.481 75 R N 1.725 122.159 120.500 -0.109 0.000 2.308 75 R HA 0.025 4.330 4.340 -0.059 0.000 0.202 75 R C 1.464 177.606 176.300 -0.263 0.000 0.898 75 R CA 0.300 56.157 56.100 -0.406 0.000 1.046 75 R CB -0.381 29.293 30.300 -1.043 0.000 1.026 75 R HN 0.548 nan 8.270 nan 0.000 0.512 76 T N 1.827 116.329 114.554 -0.086 0.000 2.684 76 T HA -0.144 4.171 4.350 -0.059 0.000 0.267 76 T C 1.029 175.752 174.700 0.037 0.000 1.036 76 T CA 1.858 63.957 62.100 -0.003 0.000 1.148 76 T CB -0.130 68.751 68.868 0.022 0.000 0.863 76 T HN 0.165 nan 8.240 nan 0.000 0.436 77 D N 0.801 121.200 120.400 -0.002 0.000 2.117 77 D HA -0.049 4.556 4.640 -0.059 0.000 0.197 77 D C 2.321 178.570 176.300 -0.086 0.000 0.987 77 D CA 0.843 54.837 54.000 -0.010 0.000 0.829 77 D CB -0.149 40.641 40.800 -0.018 0.000 0.961 77 D HN 0.188 nan 8.370 nan 0.000 0.460 78 K N 0.506 120.814 120.400 -0.153 0.000 2.026 78 K HA -0.049 4.235 4.320 -0.059 0.000 0.208 78 K C 2.401 178.872 176.600 -0.215 0.000 1.048 78 K CA 0.392 56.555 56.287 -0.207 0.000 0.929 78 K CB -0.756 31.562 32.500 -0.303 0.000 0.713 78 K HN 0.253 nan 8.250 nan 0.000 0.439 79 L N 0.657 121.753 121.223 -0.211 0.000 2.079 79 L HA -0.186 4.118 4.340 -0.059 0.000 0.210 79 L C 2.526 179.178 176.870 -0.363 0.000 1.081 79 L CA 1.207 55.923 54.840 -0.206 0.000 0.752 79 L CB -0.566 41.445 42.059 -0.079 0.000 0.896 79 L HN 0.130 nan 8.230 nan 0.000 0.433 80 A N -0.251 122.339 122.820 -0.383 0.000 1.940 80 A HA -0.239 4.045 4.320 -0.059 0.000 0.219 80 A C 2.156 179.339 177.584 -0.669 0.000 1.176 80 A CA 1.760 53.318 52.037 -0.799 0.000 0.631 80 A CB -0.405 18.460 19.000 -0.225 0.000 0.814 80 A HN 0.462 nan 8.150 nan 0.000 0.446 81 E N -0.315 119.689 120.200 -0.326 0.000 2.031 81 E HA -0.191 4.124 4.350 -0.059 0.000 0.193 81 E C 1.604 178.081 176.600 -0.204 0.000 0.994 81 E CA 1.190 57.462 56.400 -0.214 0.000 0.800 81 E CB -0.213 29.401 29.700 -0.143 0.000 0.752 81 E HN 0.507 nan 8.360 nan 0.000 0.447 82 D N 0.722 121.018 120.400 -0.173 0.000 2.123 82 D HA -0.150 4.454 4.640 -0.059 0.000 0.196 82 D C 2.057 178.391 176.300 0.057 0.000 0.992 82 D CA 0.871 54.867 54.000 -0.006 0.000 0.833 82 D CB -0.205 40.644 40.800 0.080 0.000 0.954 82 D HN 0.132 nan 8.370 nan 0.000 0.455 83 L N 0.426 121.511 121.223 -0.229 0.000 2.131 83 L HA -0.141 4.163 4.340 -0.059 0.000 0.210 83 L C 2.427 179.187 176.870 -0.184 0.000 1.092 83 L CA 1.007 55.716 54.840 -0.218 0.000 0.759 83 L CB -0.524 41.075 42.059 -0.765 0.000 0.903 83 L HN 0.025 nan 8.230 nan 0.000 0.435 84 T N -1.341 112.966 114.554 -0.412 0.000 2.788 84 T HA -0.250 4.064 4.350 -0.059 0.000 0.268 84 T C 1.664 176.380 174.700 0.027 0.000 1.044 84 T CA 1.414 63.464 62.100 -0.084 0.000 1.139 84 T CB -0.292 68.547 68.868 -0.048 0.000 0.867 84 T HN 0.378 nan 8.240 nan 0.000 0.454 85 Y N 0.218 120.422 120.300 -0.161 0.000 2.263 85 Y HA -0.091 4.424 4.550 -0.059 0.000 0.292 85 Y C 1.722 177.452 175.900 -0.283 0.000 1.130 85 Y CA 1.082 59.030 58.100 -0.254 0.000 1.179 85 Y CB -0.114 38.095 38.460 -0.418 0.000 0.998 85 Y HN 0.215 nan 8.280 nan 0.000 0.532 86 Y N -2.513 117.728 120.300 -0.099 0.000 2.490 86 Y HA 0.004 4.519 4.550 -0.059 0.000 0.285 86 Y C 0.961 176.666 175.900 -0.326 0.000 1.117 86 Y CA 0.808 58.750 58.100 -0.263 0.000 1.262 86 Y CB -0.138 38.203 38.460 -0.198 0.000 1.043 86 Y HN 0.135 nan 8.280 nan 0.000 0.553 87 Y N -0.897 119.465 120.300 0.103 0.000 2.426 87 Y HA 0.470 4.985 4.550 -0.059 0.000 0.249 87 Y C 1.265 177.220 175.900 0.091 0.000 1.103 87 Y CA 0.089 58.256 58.100 0.111 0.000 1.256 87 Y CB 0.818 39.388 38.460 0.183 0.000 1.208 87 Y HN -0.005 nan 8.280 nan 0.000 0.519 88 G N 1.009 109.931 108.800 0.203 0.000 2.655 88 G HA2 -0.173 3.751 3.960 -0.059 0.000 0.680 88 G HA3 -0.173 3.751 3.960 -0.059 0.000 0.680 88 G C -2.091 172.953 174.900 0.239 0.000 1.302 88 G CA -0.457 44.731 45.100 0.147 0.000 0.872 88 G HN -0.058 nan 8.290 nan 0.000 0.540 89 P HA -0.036 nan 4.420 nan 0.000 0.226 89 P C 0.819 178.175 177.300 0.093 0.000 1.153 89 P CA 1.329 64.536 63.100 0.179 0.000 0.777 89 P CB 0.098 31.851 31.700 0.088 0.000 0.794 90 N N 0.070 118.799 118.700 0.050 0.000 2.376 90 N HA 0.011 4.715 4.740 -0.059 0.000 0.249 90 N C 1.391 176.827 175.510 -0.123 0.000 1.140 90 N CA -0.617 52.378 53.050 -0.091 0.000 0.870 90 N CB -0.469 37.986 38.487 -0.053 0.000 1.124 90 N HN 0.164 nan 8.380 nan 0.000 0.505 91 W N -0.431 120.831 121.300 -0.064 0.000 2.333 91 W HA -0.182 4.442 4.660 -0.059 0.000 0.316 91 W C 1.230 177.594 176.519 -0.259 0.000 1.215 91 W CA 0.629 57.889 57.345 -0.140 0.000 1.278 91 W CB -0.935 28.483 29.460 -0.070 0.000 1.154 91 W HN 0.278 nan 8.180 nan 0.000 0.486 92 Q N 0.721 119.751 119.800 -1.284 0.000 2.308 92 Q HA -0.277 4.028 4.340 -0.059 0.000 0.209 92 Q C 2.257 177.959 176.000 -0.496 0.000 0.985 92 Q CA 2.096 57.197 55.803 -1.169 0.000 0.881 92 Q CB -0.078 27.664 28.738 -1.660 0.000 0.917 92 Q HN 0.274 nan 8.270 nan 0.000 0.443 93 Q N -0.915 118.654 119.800 -0.385 0.000 2.384 93 Q HA 0.057 4.362 4.340 -0.059 0.000 0.207 93 Q C 1.254 177.167 176.000 -0.145 0.000 0.904 93 Q CA 0.400 56.076 55.803 -0.211 0.000 0.933 93 Q CB 0.485 29.114 28.738 -0.182 0.000 1.077 93 Q HN 0.339 nan 8.270 nan 0.000 0.522 94 I N 0.631 121.095 120.570 -0.176 0.000 2.556 94 I HA 0.047 4.181 4.170 -0.059 0.000 0.251 94 I C 1.164 177.153 176.117 -0.213 0.000 1.105 94 I CA 0.201 61.404 61.300 -0.160 0.000 1.436 94 I CB -1.027 36.882 38.000 -0.151 0.000 1.139 94 I HN 0.210 nan 8.210 nan 0.000 0.438 95 I N 0.937 121.312 120.570 -0.325 0.000 2.815 95 I HA 0.040 4.174 4.170 -0.059 0.000 0.291 95 I C 0.115 176.263 176.117 0.052 0.000 1.209 95 I CA 0.276 61.440 61.300 -0.226 0.000 1.431 95 I CB 0.162 38.082 38.000 -0.134 0.000 1.351 95 I HN 0.241 nan 8.210 nan 0.000 0.585 96 Q N 7.567 127.412 119.800 0.075 0.000 2.304 96 Q HA 0.541 4.846 4.340 -0.059 0.000 0.270 96 Q C -2.666 173.337 176.000 0.005 0.000 1.035 96 Q CA -2.062 53.762 55.803 0.036 0.000 0.781 96 Q CB 2.497 31.235 28.738 -0.000 0.000 1.261 96 Q HN 0.586 nan 8.270 nan 0.000 0.444 97 P HA 0.062 nan 4.420 nan 0.000 0.275 97 P C -0.449 176.785 177.300 -0.111 0.000 1.227 97 P CA -0.068 62.900 63.100 -0.220 0.000 0.781 97 P CB 1.081 32.427 31.700 -0.591 0.000 0.906 98 T N 0.327 114.852 114.554 -0.049 0.000 2.868 98 T HA 0.203 4.518 4.350 -0.059 0.000 0.292 98 T C -1.734 172.942 174.700 -0.040 0.000 1.028 98 T CA -1.624 60.457 62.100 -0.032 0.000 1.059 98 T CB -0.069 68.793 68.868 -0.010 0.000 0.991 98 T HN 0.140 nan 8.240 nan 0.000 0.531 99 P HA -0.147 nan 4.420 nan 0.000 0.219 99 P C 1.405 178.700 177.300 -0.008 0.000 1.161 99 P CA 1.306 64.393 63.100 -0.022 0.000 0.909 99 P CB -0.265 31.427 31.700 -0.014 0.000 0.793 100 C N -1.692 117.611 119.300 0.005 0.000 2.456 100 C HA 0.127 4.552 4.460 -0.059 0.000 0.279 100 C C 2.768 177.782 174.990 0.040 0.000 1.427 100 C CA 0.712 59.745 59.018 0.025 0.000 1.778 100 C CB -1.884 25.879 27.740 0.038 0.000 1.842 100 C HN 0.248 nan 8.230 nan 0.000 0.531 101 A N 0.889 123.716 122.820 0.013 0.000 2.016 101 A HA -0.092 4.193 4.320 -0.059 0.000 0.217 101 A C 2.124 179.706 177.584 -0.004 0.000 1.162 101 A CA 1.100 53.143 52.037 0.010 0.000 0.662 101 A CB -0.274 18.710 19.000 -0.028 0.000 0.812 101 A HN 0.667 nan 8.150 nan 0.000 0.450 102 K N -0.104 120.273 120.400 -0.038 0.000 2.057 102 K HA -0.011 4.273 4.320 -0.059 0.000 0.206 102 K C 1.674 178.277 176.600 0.005 0.000 1.050 102 K CA 1.197 57.453 56.287 -0.050 0.000 0.935 102 K CB -0.251 32.210 32.500 -0.066 0.000 0.715 102 K HN 0.321 nan 8.250 nan 0.000 0.439 103 I N 0.600 121.184 120.570 0.023 0.000 2.163 103 I HA -0.293 3.842 4.170 -0.059 0.000 0.243 103 I C 2.339 178.491 176.117 0.059 0.000 1.085 103 I CA 1.569 62.891 61.300 0.036 0.000 1.347 103 I CB -0.923 37.096 38.000 0.031 0.000 1.044 103 I HN 0.157 nan 8.210 nan 0.000 0.408 104 Y N 1.834 122.089 120.300 -0.074 0.000 2.097 104 Y HA -0.227 4.287 4.550 -0.059 0.000 0.282 104 Y C 2.695 178.524 175.900 -0.118 0.000 1.152 104 Y CA 1.442 59.474 58.100 -0.113 0.000 1.136 104 Y CB -0.808 37.572 38.460 -0.133 0.000 0.975 104 Y HN -0.095 nan 8.280 nan 0.000 0.498 105 V N 0.500 120.513 119.914 0.165 0.000 2.282 105 V HA -0.335 3.749 4.120 -0.059 0.000 0.249 105 V C 2.173 178.291 176.094 0.041 0.000 1.057 105 V CA 2.295 64.625 62.300 0.051 0.000 1.032 105 V CB -0.694 31.128 31.823 -0.002 0.000 0.645 105 V HN 0.356 nan 8.190 nan 0.000 0.447 106 D N -0.514 119.908 120.400 0.037 0.000 2.178 106 D HA -0.168 4.436 4.640 -0.059 0.000 0.201 106 D C 2.321 178.637 176.300 0.027 0.000 0.980 106 D CA 1.138 55.153 54.000 0.025 0.000 0.842 106 D CB -0.235 40.578 40.800 0.022 0.000 0.948 106 D HN 0.247 nan 8.370 nan 0.000 0.472 107 R N 0.868 121.388 120.500 0.033 0.000 2.081 107 R HA -0.019 4.285 4.340 -0.059 0.000 0.235 107 R C 2.299 178.585 176.300 -0.023 0.000 1.131 107 R CA 0.935 57.053 56.100 0.029 0.000 0.960 107 R CB -0.821 29.492 30.300 0.021 0.000 0.856 107 R HN 0.185 nan 8.270 nan 0.000 0.436 108 L N 0.248 121.436 121.223 -0.058 0.000 2.046 108 L HA -0.146 4.159 4.340 -0.059 0.000 0.208 108 L C 2.328 179.178 176.870 -0.034 0.000 1.077 108 L CA 1.752 56.529 54.840 -0.104 0.000 0.747 108 L CB -0.407 41.595 42.059 -0.096 0.000 0.896 108 L HN 0.196 nan 8.230 nan 0.000 0.432 109 K N -0.814 119.582 120.400 -0.006 0.000 2.148 109 K HA -0.099 4.185 4.320 -0.059 0.000 0.204 109 K C 2.061 178.669 176.600 0.013 0.000 1.050 109 K CA 1.500 57.795 56.287 0.013 0.000 0.942 109 K CB -0.193 32.318 32.500 0.018 0.000 0.724 109 K HN 0.283 nan 8.250 nan 0.000 0.446 110 T N 2.263 116.822 114.554 0.009 0.000 2.639 110 T HA -0.104 4.211 4.350 -0.059 0.000 0.261 110 T C 1.951 176.650 174.700 -0.001 0.000 1.053 110 T CA 1.585 63.691 62.100 0.010 0.000 1.158 110 T CB -0.271 68.607 68.868 0.017 0.000 0.863 110 T HN 0.359 nan 8.240 nan 0.000 0.413 111 I N 0.646 121.216 120.570 0.000 0.000 2.454 111 I HA -0.035 4.100 4.170 -0.059 0.000 0.254 111 I C 2.624 178.706 176.117 -0.059 0.000 1.156 111 I CA 1.323 62.619 61.300 -0.006 0.000 1.433 111 I CB -0.690 37.331 38.000 0.035 0.000 1.082 111 I HN 0.126 nan 8.210 nan 0.000 0.432 112 A N 1.339 124.117 122.820 -0.070 0.000 1.972 112 A HA 0.048 4.333 4.320 -0.059 0.000 0.219 112 A C 2.477 179.874 177.584 -0.312 0.000 1.169 112 A CA 1.922 53.853 52.037 -0.176 0.000 0.635 112 A CB -0.677 18.314 19.000 -0.014 0.000 0.810 112 A HN 0.632 nan 8.150 nan 0.000 0.446 113 A N -0.686 122.075 122.820 -0.098 0.000 2.014 113 A HA 0.186 4.471 4.320 -0.059 0.000 0.210 113 A C 2.272 179.830 177.584 -0.043 0.000 1.188 113 A CA 1.488 53.503 52.037 -0.037 0.000 0.731 113 A CB -0.332 18.691 19.000 0.037 0.000 0.858 113 A HN 0.838 nan 8.150 nan 0.000 0.464 114 S N -0.110 115.565 115.700 -0.042 0.000 2.497 114 S HA 0.100 4.535 4.470 -0.059 0.000 0.218 114 S C 0.441 175.022 174.600 -0.031 0.000 1.023 114 S CA 0.444 58.629 58.200 -0.025 0.000 0.913 114 S CB -0.086 63.107 63.200 -0.011 0.000 0.800 114 S HN 0.642 nan 8.310 nan 0.000 0.505 115 E N 0.424 120.596 120.200 -0.046 0.000 2.956 115 E HA 0.190 4.504 4.350 -0.059 0.000 0.353 115 E C -2.656 173.917 176.600 -0.045 0.000 1.131 115 E CA -1.396 54.985 56.400 -0.033 0.000 0.851 115 E CB 0.691 30.387 29.700 -0.007 0.000 1.500 115 E HN 0.176 nan 8.360 nan 0.000 0.384 116 P HA -0.285 nan 4.420 nan 0.000 0.218 116 P C 1.345 178.634 177.300 -0.019 0.000 1.146 116 P CA 1.481 64.502 63.100 -0.132 0.000 0.813 116 P CB 0.214 31.757 31.700 -0.262 0.000 0.778 117 E N 0.952 121.155 120.200 0.005 0.000 2.209 117 E HA -0.164 4.151 4.350 -0.059 0.000 0.196 117 E C 2.084 178.727 176.600 0.071 0.000 0.993 117 E CA 0.897 57.322 56.400 0.041 0.000 0.819 117 E CB -1.370 28.349 29.700 0.031 0.000 0.745 117 E HN 0.317 nan 8.360 nan 0.000 0.477 118 L N 0.518 121.784 121.223 0.071 0.000 2.353 118 L HA -0.090 4.215 4.340 -0.059 0.000 0.220 118 L C 2.595 179.585 176.870 0.199 0.000 1.133 118 L CA 0.485 55.394 54.840 0.115 0.000 0.798 118 L CB -0.404 41.722 42.059 0.112 0.000 0.922 118 L HN 0.116 nan 8.230 nan 0.000 0.445 119 L N -0.494 120.838 121.223 0.180 0.000 2.191 119 L HA -0.215 4.089 4.340 -0.059 0.000 0.212 119 L C 2.389 179.428 176.870 0.282 0.000 1.103 119 L CA 1.000 55.988 54.840 0.247 0.000 0.769 119 L CB -0.336 41.822 42.059 0.164 0.000 0.908 119 L HN 0.247 nan 8.230 nan 0.000 0.438 120 I N 0.089 120.791 120.570 0.221 0.000 2.248 120 I HA -0.341 3.794 4.170 -0.059 0.000 0.248 120 I C 2.734 179.005 176.117 0.256 0.000 1.107 120 I CA 1.302 62.744 61.300 0.236 0.000 1.373 120 I CB -0.448 37.647 38.000 0.157 0.000 1.055 120 I HN 0.245 nan 8.210 nan 0.000 0.418 121 A N -0.317 122.609 122.820 0.176 0.000 2.019 121 A HA -0.208 4.077 4.320 -0.059 0.000 0.219 121 A C 2.114 179.729 177.584 0.052 0.000 1.164 121 A CA 1.410 53.508 52.037 0.103 0.000 0.644 121 A CB -0.746 18.242 19.000 -0.020 0.000 0.805 121 A HN 0.463 nan 8.150 nan 0.000 0.449 122 H N -1.791 117.389 119.070 0.183 0.000 2.497 122 H HA -0.022 4.500 4.556 -0.057 0.000 0.282 122 H C 2.208 177.597 175.328 0.103 0.000 1.003 122 H CA 1.168 57.286 56.048 0.117 0.000 1.307 122 H CB -0.138 29.690 29.762 0.109 0.000 1.437 122 H HN 0.544 nan 8.280 nan 0.000 0.544 123 C N 0.819 120.335 119.300 0.359 0.000 2.446 123 C HA -0.157 4.267 4.460 -0.059 0.000 0.277 123 C C 2.668 177.927 174.990 0.449 0.000 1.275 123 C CA 0.755 60.081 59.018 0.513 0.000 1.727 123 C CB -1.130 27.016 27.740 0.677 0.000 2.010 123 C HN 0.569 nan 8.230 nan 0.000 0.486 124 Y N 2.197 122.665 120.300 0.279 0.000 2.089 124 Y HA -0.210 4.304 4.550 -0.059 0.000 0.282 124 Y C 2.588 178.527 175.900 0.065 0.000 1.139 124 Y CA 2.395 60.610 58.100 0.192 0.000 1.123 124 Y CB -1.024 37.551 38.460 0.191 0.000 0.980 124 Y HN 0.241 nan 8.280 nan 0.000 0.493 125 T N 1.579 116.066 114.554 -0.111 0.000 2.665 125 T HA -0.187 4.127 4.350 -0.059 0.000 0.268 125 T C 1.896 176.366 174.700 -0.383 0.000 1.035 125 T CA 1.762 63.634 62.100 -0.380 0.000 1.151 125 T CB -0.146 68.505 68.868 -0.361 0.000 0.862 125 T HN 0.223 nan 8.240 nan 0.000 0.438 126 R N -0.026 120.316 120.500 -0.264 0.000 2.048 126 R HA 0.112 4.416 4.340 -0.059 0.000 0.224 126 R C 2.344 178.566 176.300 -0.130 0.000 1.163 126 R CA 1.197 57.148 56.100 -0.248 0.000 0.956 126 R CB -1.245 28.801 30.300 -0.425 0.000 0.849 126 R HN 0.441 nan 8.270 nan 0.000 0.435 127 Y N 1.755 122.103 120.300 0.079 0.000 2.097 127 Y HA -0.129 4.385 4.550 -0.060 0.000 0.282 127 Y C 2.496 178.308 175.900 -0.146 0.000 1.152 127 Y CA 1.043 59.161 58.100 0.029 0.000 1.136 127 Y CB -0.963 37.507 38.460 0.016 0.000 0.975 127 Y HN -0.061 nan 8.280 nan 0.000 0.498 128 L N -0.848 120.296 121.223 -0.132 0.000 2.131 128 L HA -0.180 4.125 4.340 -0.059 0.000 0.210 128 L C 2.560 179.325 176.870 -0.175 0.000 1.092 128 L CA 1.375 56.068 54.840 -0.245 0.000 0.759 128 L CB -1.359 40.477 42.059 -0.372 0.000 0.903 128 L HN 0.400 nan 8.230 nan 0.000 0.435 129 G N -0.061 108.645 108.800 -0.157 0.000 2.421 129 G HA2 -0.244 3.681 3.960 -0.059 0.000 0.216 129 G HA3 -0.244 3.681 3.960 -0.059 0.000 0.216 129 G C 1.122 176.042 174.900 0.032 0.000 1.171 129 G CA 0.707 45.766 45.100 -0.068 0.000 0.775 129 G HN 0.312 nan 8.290 nan 0.000 0.543 130 D N 0.535 121.001 120.400 0.110 0.000 2.178 130 D HA -0.050 4.555 4.640 -0.059 0.000 0.201 130 D C 2.394 178.825 176.300 0.219 0.000 0.980 130 D CA 0.506 54.679 54.000 0.290 0.000 0.842 130 D CB -0.135 40.919 40.800 0.423 0.000 0.948 130 D HN 0.313 nan 8.370 nan 0.000 0.472 131 L N -0.081 121.115 121.223 -0.045 0.000 2.554 131 L HA 0.037 4.342 4.340 -0.059 0.000 0.226 131 L C 1.543 178.334 176.870 -0.132 0.000 1.137 131 L CA 0.178 54.872 54.840 -0.243 0.000 0.863 131 L CB 0.166 41.971 42.059 -0.423 0.000 0.985 131 L HN -0.099 nan 8.230 nan 0.000 0.451 132 S N -0.795 114.862 115.700 -0.072 0.000 3.290 132 S HA 0.202 4.637 4.470 -0.059 0.000 0.176 132 S C 1.711 176.286 174.600 -0.040 0.000 0.815 132 S CA 0.245 58.396 58.200 -0.081 0.000 1.075 132 S CB -0.643 62.493 63.200 -0.106 0.000 0.879 132 S HN 0.241 nan 8.310 nan 0.000 0.795 133 G N 1.134 109.925 108.800 -0.016 0.000 2.485 133 G HA2 -0.087 3.837 3.960 -0.059 0.000 0.221 133 G HA3 -0.087 3.837 3.960 -0.059 0.000 0.221 133 G C 1.314 176.175 174.900 -0.065 0.000 1.115 133 G CA 1.140 46.231 45.100 -0.015 0.000 0.751 133 G HN 0.603 nan 8.290 nan 0.000 0.567 134 G N -0.038 108.750 108.800 -0.021 0.000 2.450 134 G HA2 -0.190 3.735 3.960 -0.059 0.000 0.220 134 G HA3 -0.190 3.735 3.960 -0.059 0.000 0.220 134 G C 1.792 176.551 174.900 -0.234 0.000 1.130 134 G CA 0.972 46.042 45.100 -0.050 0.000 0.760 134 G HN 0.407 nan 8.290 nan 0.000 0.557 135 Q N 0.646 120.405 119.800 -0.069 0.000 2.230 135 Q HA 0.032 4.336 4.340 -0.059 0.000 0.202 135 Q C 2.792 178.734 176.000 -0.097 0.000 0.963 135 Q CA 1.068 56.839 55.803 -0.054 0.000 0.866 135 Q CB -0.248 28.489 28.738 -0.001 0.000 0.931 135 Q HN 0.462 nan 8.270 nan 0.000 0.452 136 S N 0.751 116.392 115.700 -0.098 0.000 2.406 136 S HA 0.068 4.503 4.470 -0.059 0.000 0.224 136 S C 2.065 176.607 174.600 -0.097 0.000 1.030 136 S CA 0.311 58.469 58.200 -0.070 0.000 0.958 136 S CB -0.014 63.162 63.200 -0.040 0.000 0.811 136 S HN 0.254 nan 8.310 nan 0.000 0.489 137 L N 1.691 122.796 121.223 -0.198 0.000 2.083 137 L HA -0.120 4.185 4.340 -0.059 0.000 0.209 137 L C 2.555 179.327 176.870 -0.164 0.000 1.083 137 L CA 1.245 55.973 54.840 -0.186 0.000 0.752 137 L CB -0.506 41.297 42.059 -0.427 0.000 0.899 137 L HN 0.311 nan 8.230 nan 0.000 0.433 138 K N 0.754 120.910 120.400 -0.407 0.000 2.020 138 K HA -0.278 4.007 4.320 -0.059 0.000 0.212 138 K C 2.073 178.630 176.600 -0.071 0.000 1.050 138 K CA 1.994 58.128 56.287 -0.255 0.000 0.929 138 K CB -0.266 32.125 32.500 -0.182 0.000 0.714 138 K HN 0.284 nan 8.250 nan 0.000 0.443 139 N N 1.207 119.871 118.700 -0.060 0.000 2.069 139 N HA -0.191 4.514 4.740 -0.059 0.000 0.191 139 N C 1.901 177.396 175.510 -0.024 0.000 1.031 139 N CA 1.749 54.782 53.050 -0.028 0.000 0.852 139 N CB -0.167 38.307 38.487 -0.021 0.000 1.018 139 N HN 0.330 nan 8.380 nan 0.000 0.423 140 I N 0.781 121.350 120.570 -0.000 0.000 2.315 140 I HA -0.219 3.916 4.170 -0.059 0.000 0.248 140 I C 2.289 178.350 176.117 -0.093 0.000 1.117 140 I CA 0.633 61.932 61.300 -0.003 0.000 1.404 140 I CB -0.164 37.904 38.000 0.115 0.000 1.071 140 I HN 0.124 nan 8.210 nan 0.000 0.419 141 I N 0.593 121.105 120.570 -0.096 0.000 2.142 141 I HA -0.308 3.827 4.170 -0.059 0.000 0.240 141 I C 2.726 178.743 176.117 -0.167 0.000 1.078 141 I CA 1.531 62.685 61.300 -0.244 0.000 1.343 141 I CB -0.417 37.461 38.000 -0.204 0.000 1.046 141 I HN 0.154 nan 8.210 nan 0.000 0.405 142 R N -0.062 120.391 120.500 -0.078 0.000 2.105 142 R HA -0.165 4.139 4.340 -0.059 0.000 0.239 142 R C 2.510 178.776 176.300 -0.057 0.000 1.135 142 R CA 1.684 57.754 56.100 -0.050 0.000 0.967 142 R CB -0.499 29.784 30.300 -0.029 0.000 0.861 142 R HN 0.323 nan 8.270 nan 0.000 0.442 143 S N 0.423 116.084 115.700 -0.065 0.000 2.345 143 S HA -0.049 4.386 4.470 -0.059 0.000 0.219 143 S C 2.106 176.659 174.600 -0.078 0.000 1.031 143 S CA 0.963 59.128 58.200 -0.059 0.000 0.984 143 S CB -0.093 63.076 63.200 -0.051 0.000 0.874 143 S HN 0.412 nan 8.310 nan 0.000 0.451 144 A N 1.159 123.907 122.820 -0.120 0.000 1.902 144 A HA 0.115 4.400 4.320 -0.059 0.000 0.217 144 A C 2.023 179.532 177.584 -0.125 0.000 1.181 144 A CA 1.285 53.235 52.037 -0.146 0.000 0.623 144 A CB -0.624 18.232 19.000 -0.240 0.000 0.818 144 A HN 0.583 nan 8.150 nan 0.000 0.443 145 L N -1.089 120.060 121.223 -0.123 0.000 2.592 145 L HA 0.044 4.349 4.340 -0.059 0.000 0.227 145 L C 0.104 176.969 176.870 -0.007 0.000 1.127 145 L CA -0.128 54.677 54.840 -0.058 0.000 0.884 145 L CB -0.050 41.987 42.059 -0.037 0.000 1.065 145 L HN 0.354 nan 8.230 nan 0.000 0.457 146 Q N 0.965 120.751 119.800 -0.025 0.000 2.439 146 Q HA -0.187 4.118 4.340 -0.059 0.000 0.325 146 Q C -0.321 175.685 176.000 0.011 0.000 1.372 146 Q CA 0.872 56.669 55.803 -0.010 0.000 0.909 146 Q CB -1.941 26.794 28.738 -0.005 0.000 1.167 146 Q HN 0.479 nan 8.270 nan 0.000 0.418 147 L N 1.736 122.961 121.223 0.004 0.000 2.397 147 L HA 0.280 4.584 4.340 -0.059 0.000 0.271 147 L C -0.960 175.888 176.870 -0.038 0.000 1.148 147 L CA -1.450 53.387 54.840 -0.005 0.000 0.825 147 L CB 0.055 42.086 42.059 -0.046 0.000 1.117 147 L HN 0.057 nan 8.230 nan 0.000 0.456 148 P HA 0.046 nan 4.420 nan 0.000 0.274 148 P C -0.687 176.564 177.300 -0.081 0.000 1.246 148 P CA -0.561 62.511 63.100 -0.047 0.000 0.795 148 P CB 0.662 32.346 31.700 -0.026 0.000 1.006 149 E N 0.341 120.507 120.200 -0.058 0.000 2.529 149 E HA 0.243 4.557 4.350 -0.059 0.000 0.259 149 E C 1.340 177.891 176.600 -0.081 0.000 0.966 149 E CA 1.671 58.036 56.400 -0.058 0.000 0.937 149 E CB -0.850 28.827 29.700 -0.038 0.000 0.923 149 E HN 0.762 nan 8.360 nan 0.000 0.468 150 G N 3.464 112.212 108.800 -0.087 0.000 2.162 150 G HA2 -0.239 3.685 3.960 -0.059 0.000 0.260 150 G HA3 -0.239 3.685 3.960 -0.059 0.000 0.260 150 G C -0.169 174.629 174.900 -0.169 0.000 0.976 150 G CA 0.386 45.425 45.100 -0.102 0.000 0.655 150 G HN 0.490 nan 8.290 nan 0.000 0.533 151 E N -1.116 118.927 120.200 -0.262 0.000 2.317 151 E HA 0.558 4.872 4.350 -0.059 0.000 0.270 151 E C 0.925 177.161 176.600 -0.606 0.000 0.885 151 E CA -0.079 56.013 56.400 -0.514 0.000 0.760 151 E CB 1.231 30.489 29.700 -0.737 0.000 1.227 151 E HN 1.192 nan 8.360 nan 0.000 0.434 152 G N 1.688 110.060 108.800 -0.714 0.000 2.253 152 G HA2 -0.314 3.610 3.960 -0.059 0.000 0.251 152 G HA3 -0.314 3.610 3.960 -0.059 0.000 0.251 152 G C 0.631 175.628 174.900 0.162 0.000 0.998 152 G CA 0.787 45.688 45.100 -0.331 0.000 0.621 152 G HN 0.612 nan 8.290 nan 0.000 0.524 153 T N -2.769 111.825 114.554 0.068 0.000 3.487 153 T HA 0.730 5.045 4.350 -0.059 0.000 0.287 153 T C 1.662 176.410 174.700 0.079 0.000 1.004 153 T CA 1.011 63.233 62.100 0.202 0.000 0.977 153 T CB 0.795 69.810 68.868 0.245 0.000 1.180 153 T HN 1.356 nan 8.240 nan 0.000 0.490 154 A N 1.790 124.590 122.820 -0.032 0.000 1.972 154 A HA -0.002 4.282 4.320 -0.059 0.000 0.219 154 A C 2.189 179.639 177.584 -0.223 0.000 1.169 154 A CA 1.785 53.749 52.037 -0.121 0.000 0.635 154 A CB -0.669 18.246 19.000 -0.143 0.000 0.810 154 A HN 0.600 nan 8.150 nan 0.000 0.446 155 M N -0.980 118.457 119.600 -0.272 0.000 2.143 155 M HA -0.206 4.239 4.480 -0.059 0.000 0.258 155 M C 0.913 176.779 176.300 -0.722 0.000 1.071 155 M CA 1.708 56.679 55.300 -0.547 0.000 1.088 155 M CB -0.748 31.459 32.600 -0.653 0.000 1.360 155 M HN 0.422 nan 8.290 nan 0.000 0.404 156 Y N 0.073 120.306 120.300 -0.112 0.000 2.524 156 Y HA 0.401 4.915 4.550 -0.059 0.000 0.266 156 Y C -0.240 175.636 175.900 -0.041 0.000 1.180 156 Y CA -0.543 57.538 58.100 -0.032 0.000 1.244 156 Y CB -0.333 38.177 38.460 0.083 0.000 1.125 156 Y HN 0.262 nan 8.280 nan 0.000 0.524 157 E N 0.647 120.755 120.200 -0.154 0.000 2.134 157 E HA 0.343 4.658 4.350 -0.059 0.000 0.278 157 E C -1.409 175.005 176.600 -0.310 0.000 0.959 157 E CA -0.621 55.725 56.400 -0.090 0.000 0.783 157 E CB 0.837 30.493 29.700 -0.075 0.000 1.095 157 E HN 0.022 nan 8.360 nan 0.000 0.399 158 F N 2.495 122.405 119.950 -0.067 0.000 2.361 158 F HA 0.181 4.674 4.527 -0.058 0.000 0.364 158 F C 1.045 176.792 175.800 -0.089 0.000 1.117 158 F CA -0.864 57.072 58.000 -0.107 0.000 1.071 158 F CB 1.060 39.965 39.000 -0.159 0.000 1.188 158 F HN 0.392 nan 8.300 nan 0.000 0.464 159 D N 0.546 120.958 120.400 0.020 0.000 2.182 159 D HA -0.179 4.426 4.640 -0.059 0.000 0.201 159 D C 2.110 178.424 176.300 0.022 0.000 0.986 159 D CA 1.846 55.851 54.000 0.009 0.000 0.847 159 D CB -0.106 40.682 40.800 -0.020 0.000 0.942 159 D HN 0.497 nan 8.370 nan 0.000 0.467 160 S N -0.445 115.271 115.700 0.026 0.000 2.496 160 S HA 0.036 4.470 4.470 -0.059 0.000 0.224 160 S C 1.081 175.682 174.600 0.002 0.000 0.996 160 S CA -0.053 58.153 58.200 0.010 0.000 0.927 160 S CB -0.049 63.150 63.200 -0.002 0.000 0.774 160 S HN 0.161 nan 8.310 nan 0.000 0.524 161 L N 2.031 123.257 121.223 0.004 0.000 2.556 161 L HA 0.409 4.714 4.340 -0.059 0.000 0.243 161 L C -2.011 174.870 176.870 0.019 0.000 1.331 161 L CA -1.572 53.253 54.840 -0.026 0.000 0.927 161 L CB 1.517 43.480 42.059 -0.159 0.000 1.219 161 L HN 0.010 nan 8.230 nan 0.000 0.490 162 P HA -0.056 nan 4.420 nan 0.000 0.220 162 P C 0.672 177.988 177.300 0.027 0.000 1.152 162 P CA 0.903 64.024 63.100 0.035 0.000 0.812 162 P CB 0.089 31.804 31.700 0.025 0.000 0.792 163 T N -4.549 110.015 114.554 0.016 0.000 2.943 163 T HA 0.402 4.717 4.350 -0.059 0.000 0.284 163 T C -2.119 172.584 174.700 0.006 0.000 1.015 163 T CA -2.225 59.883 62.100 0.013 0.000 1.042 163 T CB 1.744 70.621 68.868 0.014 0.000 1.055 163 T HN -0.267 nan 8.240 nan 0.000 0.500 164 P HA 0.006 nan 4.420 nan 0.000 0.216 164 P C 1.805 179.109 177.300 0.006 0.000 1.150 164 P CA 1.282 64.385 63.100 0.004 0.000 0.837 164 P CB -0.335 31.374 31.700 0.015 0.000 0.786 165 G N -0.384 108.424 108.800 0.014 0.000 2.422 165 G HA2 -0.238 3.687 3.960 -0.059 0.000 0.218 165 G HA3 -0.238 3.687 3.960 -0.059 0.000 0.218 165 G C 1.234 176.147 174.900 0.022 0.000 1.146 165 G CA 0.842 45.954 45.100 0.019 0.000 0.769 165 G HN 0.170 nan 8.290 nan 0.000 0.547 166 D N 0.714 121.125 120.400 0.018 0.000 2.087 166 D HA -0.080 4.525 4.640 -0.059 0.000 0.192 166 D C 2.710 179.028 176.300 0.029 0.000 0.993 166 D CA 0.780 54.796 54.000 0.027 0.000 0.828 166 D CB -0.290 40.517 40.800 0.011 0.000 0.968 166 D HN 0.245 nan 8.370 nan 0.000 0.448 167 R N 0.374 120.858 120.500 -0.026 0.000 2.105 167 R HA -0.100 4.205 4.340 -0.059 0.000 0.239 167 R C 2.399 178.696 176.300 -0.004 0.000 1.135 167 R CA 1.026 57.082 56.100 -0.073 0.000 0.967 167 R CB -0.205 30.007 30.300 -0.146 0.000 0.861 167 R HN 0.156 nan 8.270 nan 0.000 0.442 168 R N 1.426 121.925 120.500 -0.000 0.000 2.070 168 R HA -0.196 4.109 4.340 -0.059 0.000 0.233 168 R C 2.088 178.402 176.300 0.023 0.000 1.137 168 R CA 1.905 58.010 56.100 0.007 0.000 0.945 168 R CB -0.090 30.222 30.300 0.019 0.000 0.845 168 R HN 0.276 nan 8.270 nan 0.000 0.430 169 Q N -0.711 119.112 119.800 0.039 0.000 2.167 169 Q HA -0.165 4.140 4.340 -0.059 0.000 0.202 169 Q C 1.848 177.866 176.000 0.030 0.000 0.970 169 Q CA 1.538 57.361 55.803 0.033 0.000 0.855 169 Q CB -0.151 28.611 28.738 0.041 0.000 0.911 169 Q HN 0.364 nan 8.270 nan 0.000 0.438 170 F N 1.615 121.529 119.950 -0.060 0.000 2.186 170 F HA -0.141 4.350 4.527 -0.059 0.000 0.299 170 F C 1.746 177.496 175.800 -0.084 0.000 1.090 170 F CA 1.300 59.253 58.000 -0.079 0.000 1.307 170 F CB 0.169 39.087 39.000 -0.137 0.000 1.019 170 F HN -0.167 nan 8.300 nan 0.000 0.489 171 K N 0.246 120.643 120.400 -0.004 0.000 2.148 171 K HA -0.161 4.123 4.320 -0.059 0.000 0.204 171 K C 1.866 178.417 176.600 -0.083 0.000 1.050 171 K CA 1.678 57.926 56.287 -0.065 0.000 0.942 171 K CB -0.259 32.222 32.500 -0.032 0.000 0.724 171 K HN 0.452 nan 8.250 nan 0.000 0.446 172 E N 0.925 121.080 120.200 -0.075 0.000 2.051 172 E HA -0.205 4.110 4.350 -0.059 0.000 0.192 172 E C 2.075 178.620 176.600 -0.092 0.000 0.991 172 E CA 1.480 57.847 56.400 -0.054 0.000 0.799 172 E CB -0.390 29.292 29.700 -0.031 0.000 0.748 172 E HN 0.383 nan 8.360 nan 0.000 0.449 173 I N -1.439 119.028 120.570 -0.172 0.000 2.439 173 I HA -0.197 3.937 4.170 -0.059 0.000 0.251 173 I C 2.303 178.268 176.117 -0.253 0.000 1.139 173 I CA 1.215 62.399 61.300 -0.193 0.000 1.438 173 I CB -0.683 37.187 38.000 -0.217 0.000 1.085 173 I HN -0.020 nan 8.210 nan 0.000 0.427 174 Y N 1.960 121.928 120.300 -0.553 0.000 2.163 174 Y HA -0.107 4.406 4.550 -0.061 0.000 0.288 174 Y C 2.728 178.504 175.900 -0.206 0.000 1.136 174 Y CA 1.772 59.555 58.100 -0.528 0.000 1.147 174 Y CB -0.169 37.925 38.460 -0.610 0.000 0.987 174 Y HN 0.015 nan 8.280 nan 0.000 0.509 175 R N -0.011 120.525 120.500 0.059 0.000 2.127 175 R HA -0.169 4.135 4.340 -0.059 0.000 0.238 175 R C 1.655 177.944 176.300 -0.019 0.000 1.134 175 R CA 1.477 57.608 56.100 0.051 0.000 0.975 175 R CB -0.358 29.970 30.300 0.047 0.000 0.865 175 R HN 0.442 nan 8.270 nan 0.000 0.447 176 D N 0.148 120.520 120.400 -0.046 0.000 2.144 176 D HA -0.090 4.515 4.640 -0.059 0.000 0.200 176 D C 1.985 178.254 176.300 -0.051 0.000 0.978 176 D CA 0.961 54.937 54.000 -0.041 0.000 0.833 176 D CB 0.034 40.811 40.800 -0.038 0.000 0.961 176 D HN 0.027 nan 8.370 nan 0.000 0.470 177 V N 1.297 121.158 119.914 -0.088 0.000 2.358 177 V HA -0.197 3.888 4.120 -0.059 0.000 0.246 177 V C 2.701 178.744 176.094 -0.085 0.000 1.047 177 V CA 1.012 63.266 62.300 -0.078 0.000 1.035 177 V CB -0.482 31.290 31.823 -0.086 0.000 0.658 177 V HN 0.159 nan 8.190 nan 0.000 0.452 178 L N 0.374 121.524 121.223 -0.122 0.000 1.989 178 L HA -0.189 4.116 4.340 -0.059 0.000 0.211 178 L C 2.361 179.211 176.870 -0.033 0.000 1.071 178 L CA 1.666 56.464 54.840 -0.070 0.000 0.749 178 L CB -0.734 41.305 42.059 -0.034 0.000 0.890 178 L HN 0.370 nan 8.230 nan 0.000 0.431 179 N N -0.499 118.184 118.700 -0.027 0.000 2.520 179 N HA -0.115 4.590 4.740 -0.059 0.000 0.185 179 N C 1.908 177.411 175.510 -0.013 0.000 1.068 179 N CA 1.310 54.351 53.050 -0.015 0.000 0.911 179 N CB -0.127 38.355 38.487 -0.009 0.000 0.961 179 N HN 0.390 nan 8.380 nan 0.000 0.446 180 S N -0.410 115.280 115.700 -0.017 0.000 2.503 180 S HA 0.130 4.565 4.470 -0.059 0.000 0.217 180 S C 0.765 175.361 174.600 -0.007 0.000 0.999 180 S CA -0.316 57.878 58.200 -0.011 0.000 0.914 180 S CB -0.173 63.020 63.200 -0.012 0.000 0.782 180 S HN 0.105 nan 8.310 nan 0.000 0.520 181 L N 3.660 124.878 121.223 -0.008 0.000 2.513 181 L HA 0.247 4.551 4.340 -0.059 0.000 0.272 181 L C -2.084 174.788 176.870 0.002 0.000 1.187 181 L CA -1.397 53.443 54.840 -0.000 0.000 0.895 181 L CB -0.108 41.953 42.059 0.004 0.000 1.147 181 L HN 0.133 nan 8.230 nan 0.000 0.483 182 P HA 0.215 nan 4.420 nan 0.000 0.260 182 P C -0.998 176.306 177.300 0.006 0.000 1.651 182 P CA 0.149 63.252 63.100 0.004 0.000 1.139 182 P CB 0.109 31.812 31.700 0.005 0.000 1.756 183 L N 2.851 124.077 121.223 0.005 0.000 2.386 183 L HA 0.380 4.685 4.340 -0.059 0.000 0.271 183 L C 0.570 177.442 176.870 0.004 0.000 0.993 183 L CA -1.174 53.670 54.840 0.006 0.000 0.819 183 L CB 1.965 44.029 42.059 0.007 0.000 1.294 183 L HN 0.162 nan 8.230 nan 0.000 0.414 184 D N -0.002 120.400 120.400 0.004 0.000 2.384 184 D HA -0.024 4.581 4.640 -0.059 0.000 0.244 184 D C 0.847 177.148 176.300 0.002 0.000 1.251 184 D CA -0.457 53.544 54.000 0.002 0.000 0.961 184 D CB 0.838 41.640 40.800 0.002 0.000 1.116 184 D HN 0.682 nan 8.370 nan 0.000 0.484 185 E N -0.276 119.924 120.200 0.001 0.000 2.085 185 E HA -0.287 4.027 4.350 -0.059 0.000 0.194 185 E C 1.914 178.515 176.600 0.000 0.000 0.994 185 E CA 1.329 57.730 56.400 0.000 0.000 0.801 185 E CB -0.272 29.427 29.700 -0.000 0.000 0.743 185 E HN 0.556 nan 8.360 nan 0.000 0.453 186 A N 0.137 122.957 122.820 0.000 0.000 1.902 186 A HA -0.147 4.138 4.320 -0.059 0.000 0.217 186 A C 2.371 179.956 177.584 0.002 0.000 1.181 186 A CA 1.956 53.993 52.037 0.000 0.000 0.623 186 A CB -0.831 18.169 19.000 -0.000 0.000 0.818 186 A HN 0.336 nan 8.150 nan 0.000 0.443 187 T N 0.443 114.999 114.554 0.003 0.000 2.867 187 T HA -0.044 4.270 4.350 -0.059 0.000 0.268 187 T C 1.770 176.473 174.700 0.006 0.000 1.057 187 T CA 1.114 63.218 62.100 0.006 0.000 1.136 187 T CB -0.237 68.636 68.868 0.008 0.000 0.874 187 T HN 0.298 nan 8.240 nan 0.000 0.466 188 I N 2.408 122.979 120.570 0.002 0.000 2.179 188 I HA -0.151 3.984 4.170 -0.059 0.000 0.242 188 I C 2.199 178.314 176.117 -0.003 0.000 1.088 188 I CA 1.310 62.609 61.300 -0.002 0.000 1.357 188 I CB -1.084 36.914 38.000 -0.005 0.000 1.051 188 I HN 0.260 nan 8.210 nan 0.000 0.409 189 N N 0.946 119.646 118.700 -0.000 0.000 2.166 189 N HA -0.150 4.554 4.740 -0.059 0.000 0.186 189 N C 1.916 177.428 175.510 0.004 0.000 1.019 189 N CA 0.999 54.050 53.050 0.001 0.000 0.856 189 N CB -0.251 38.236 38.487 0.000 0.000 0.993 189 N HN 0.432 nan 8.380 nan 0.000 0.426 190 R N 0.568 121.072 120.500 0.006 0.000 2.092 190 R HA 0.076 4.381 4.340 -0.059 0.000 0.231 190 R C 2.275 178.587 176.300 0.019 0.000 1.119 190 R CA 0.616 56.722 56.100 0.010 0.000 0.970 190 R CB -0.255 30.050 30.300 0.009 0.000 0.864 190 R HN 0.254 nan 8.270 nan 0.000 0.440 191 I N 0.403 120.984 120.570 0.018 0.000 2.179 191 I HA -0.261 3.874 4.170 -0.059 0.000 0.242 191 I C 2.304 178.430 176.117 0.015 0.000 1.088 191 I CA 1.213 62.526 61.300 0.023 0.000 1.357 191 I CB -0.282 37.728 38.000 0.017 0.000 1.051 191 I HN -0.039 nan 8.210 nan 0.000 0.409 192 V N 0.747 120.661 119.914 0.001 0.000 2.332 192 V HA -0.315 3.770 4.120 -0.059 0.000 0.248 192 V C 2.472 178.587 176.094 0.034 0.000 1.055 192 V CA 2.115 64.416 62.300 0.002 0.000 1.038 192 V CB -0.680 31.139 31.823 -0.007 0.000 0.651 192 V HN 0.491 nan 8.190 nan 0.000 0.450 193 E N 0.123 120.341 120.200 0.030 0.000 2.058 193 E HA -0.314 4.001 4.350 -0.059 0.000 0.194 193 E C 2.207 178.849 176.600 0.071 0.000 0.997 193 E CA 1.728 58.151 56.400 0.038 0.000 0.801 193 E CB -0.064 29.646 29.700 0.016 0.000 0.746 193 E HN 0.622 nan 8.360 nan 0.000 0.450 194 E N 0.236 120.475 120.200 0.065 0.000 2.153 194 E HA -0.129 4.185 4.350 -0.059 0.000 0.194 194 E C 1.654 178.275 176.600 0.035 0.000 0.988 194 E CA 1.281 57.736 56.400 0.092 0.000 0.811 194 E CB -0.248 29.501 29.700 0.081 0.000 0.746 194 E HN 0.350 nan 8.360 nan 0.000 0.466 195 A N 0.421 123.267 122.820 0.043 0.000 1.902 195 A HA -0.215 4.070 4.320 -0.059 0.000 0.217 195 A C 2.002 179.738 177.584 0.254 0.000 1.181 195 A CA 1.828 53.931 52.037 0.109 0.000 0.623 195 A CB -0.795 18.318 19.000 0.189 0.000 0.818 195 A HN 0.385 nan 8.150 nan 0.000 0.443 196 N N -1.977 116.848 118.700 0.209 0.000 2.188 196 N HA -0.158 4.546 4.740 -0.059 0.000 0.184 196 N C 1.618 177.269 175.510 0.235 0.000 1.018 196 N CA 1.418 54.595 53.050 0.212 0.000 0.858 196 N CB -0.294 38.257 38.487 0.106 0.000 0.989 196 N HN 0.587 nan 8.380 nan 0.000 0.426 197 Y N 1.413 121.739 120.300 0.043 0.000 2.293 197 Y HA 0.020 4.533 4.550 -0.061 0.000 0.291 197 Y C 2.113 177.987 175.900 -0.044 0.000 1.137 197 Y CA 0.765 58.865 58.100 -0.000 0.000 1.202 197 Y CB -0.520 37.929 38.460 -0.018 0.000 0.990 197 Y HN 0.046 nan 8.280 nan 0.000 0.537 198 A N -0.547 122.180 122.820 -0.156 0.000 1.898 198 A HA -0.153 4.132 4.320 -0.059 0.000 0.216 198 A C 2.072 179.524 177.584 -0.221 0.000 1.181 198 A CA 1.527 53.367 52.037 -0.328 0.000 0.620 198 A CB -1.367 17.386 19.000 -0.411 0.000 0.819 198 A HN 0.454 nan 8.150 nan 0.000 0.442 199 F N -0.003 119.877 119.950 -0.116 0.000 2.171 199 F HA -0.132 4.364 4.527 -0.051 0.000 0.300 199 F C 2.974 178.717 175.800 -0.094 0.000 1.090 199 F CA 1.602 59.559 58.000 -0.071 0.000 1.293 199 F CB -0.263 38.722 39.000 -0.025 0.000 1.013 199 F HN 0.274 nan 8.300 nan 0.000 0.486 200 S N 0.259 116.000 115.700 0.067 0.000 2.356 200 S HA -0.154 4.281 4.470 -0.059 0.000 0.223 200 S C 2.142 176.667 174.600 -0.124 0.000 1.032 200 S CA 1.176 59.371 58.200 -0.007 0.000 1.005 200 S CB -0.468 62.755 63.200 0.038 0.000 0.867 200 S HN 0.312 nan 8.310 nan 0.000 0.449 201 L N 1.675 122.687 121.223 -0.351 0.000 2.042 201 L HA -0.132 4.173 4.340 -0.059 0.000 0.210 201 L C 2.599 179.409 176.870 -0.101 0.000 1.076 201 L CA 1.281 55.885 54.840 -0.393 0.000 0.749 201 L CB -0.721 40.785 42.059 -0.921 0.000 0.893 201 L HN 0.372 nan 8.230 nan 0.000 0.432 202 N N 0.061 118.733 118.700 -0.047 0.000 2.166 202 N HA -0.153 4.551 4.740 -0.059 0.000 0.186 202 N C 1.960 177.472 175.510 0.002 0.000 1.019 202 N CA 1.140 54.209 53.050 0.032 0.000 0.856 202 N CB -0.093 38.369 38.487 -0.042 0.000 0.993 202 N HN 0.358 nan 8.380 nan 0.000 0.426 203 R N 0.891 121.395 120.500 0.007 0.000 2.096 203 R HA -0.049 4.256 4.340 -0.059 0.000 0.235 203 R C 1.711 178.036 176.300 0.042 0.000 1.127 203 R CA 0.825 56.939 56.100 0.023 0.000 0.968 203 R CB -0.015 30.302 30.300 0.028 0.000 0.861 203 R HN 0.200 nan 8.270 nan 0.000 0.440 204 E N 0.409 120.633 120.200 0.039 0.000 2.106 204 E HA -0.109 4.206 4.350 -0.059 0.000 0.192 204 E C 2.158 178.812 176.600 0.091 0.000 0.984 204 E CA 0.783 57.237 56.400 0.090 0.000 0.806 204 E CB -0.273 29.462 29.700 0.058 0.000 0.750 204 E HN 0.096 nan 8.360 nan 0.000 0.458 205 V N 1.378 121.319 119.914 0.046 0.000 2.332 205 V HA -0.265 3.819 4.120 -0.059 0.000 0.248 205 V C 2.363 178.439 176.094 -0.031 0.000 1.055 205 V CA 1.729 64.037 62.300 0.014 0.000 1.038 205 V CB -0.468 31.359 31.823 0.006 0.000 0.651 205 V HN 0.280 nan 8.190 nan 0.000 0.450 206 M N -1.146 118.420 119.600 -0.057 0.000 2.254 206 M HA -0.116 4.328 4.480 -0.059 0.000 0.265 206 M C 2.271 178.611 176.300 0.068 0.000 1.066 206 M CA 1.469 56.670 55.300 -0.164 0.000 1.123 206 M CB -0.632 31.847 32.600 -0.202 0.000 1.388 206 M HN 0.400 nan 8.290 nan 0.000 0.425 207 H N 1.238 120.323 119.070 0.025 0.000 2.422 207 H HA -0.145 4.376 4.556 -0.058 0.000 0.298 207 H C 1.328 176.699 175.328 0.071 0.000 1.098 207 H CA 1.568 57.663 56.048 0.078 0.000 1.315 207 H CB -0.239 29.561 29.762 0.063 0.000 1.382 207 H HN 0.273 nan 8.280 nan 0.000 0.523 208 D N -0.271 120.144 120.400 0.025 0.000 2.263 208 D HA -0.092 4.512 4.640 -0.059 0.000 0.208 208 D C 1.779 178.080 176.300 0.001 0.000 0.971 208 D CA 0.826 54.802 54.000 -0.040 0.000 0.867 208 D CB 0.070 40.862 40.800 -0.014 0.000 0.929 208 D HN 0.445 nan 8.370 nan 0.000 0.492 209 L N 0.015 121.279 121.223 0.069 0.000 2.640 209 L HA 0.163 4.467 4.340 -0.059 0.000 0.230 209 L C 2.083 179.096 176.870 0.238 0.000 1.123 209 L CA -0.054 54.875 54.840 0.148 0.000 0.900 209 L CB 0.038 42.206 42.059 0.182 0.000 1.146 209 L HN -0.105 nan 8.230 nan 0.000 0.484 210 E N 1.274 121.620 120.200 0.244 0.000 2.049 210 E HA -0.281 4.034 4.350 -0.059 0.000 0.198 210 E C 1.266 177.932 176.600 0.110 0.000 1.007 210 E CA 1.924 58.500 56.400 0.294 0.000 0.809 210 E CB 0.191 30.089 29.700 0.330 0.000 0.749 210 E HN 0.400 nan 8.360 nan 0.000 0.450 211 D N 0.091 120.489 120.400 -0.005 0.000 2.265 211 D HA -0.144 4.460 4.640 -0.059 0.000 0.208 211 D C 1.945 178.219 176.300 -0.043 0.000 0.977 211 D CA 0.626 54.572 54.000 -0.089 0.000 0.871 211 D CB -0.055 40.696 40.800 -0.083 0.000 0.925 211 D HN 0.298 nan 8.370 nan 0.000 0.485 212 L N 0.202 121.445 121.223 0.033 0.000 2.072 212 L HA -0.093 4.212 4.340 -0.059 0.000 0.205 212 L C 2.314 179.220 176.870 0.061 0.000 1.079 212 L CA 0.430 55.301 54.840 0.052 0.000 0.752 212 L CB -0.106 42.008 42.059 0.091 0.000 0.906 212 L HN 0.015 nan 8.230 nan 0.000 0.436 213 I N 0.336 120.972 120.570 0.110 0.000 2.226 213 I HA -0.295 3.839 4.170 -0.059 0.000 0.245 213 I C 2.548 178.742 176.117 0.129 0.000 1.100 213 I CA 1.485 62.861 61.300 0.128 0.000 1.374 213 I CB -0.916 37.204 38.000 0.201 0.000 1.057 213 I HN 0.345 nan 8.210 nan 0.000 0.413 214 K N 1.369 121.777 120.400 0.014 0.000 2.026 214 K HA -0.157 4.128 4.320 -0.059 0.000 0.208 214 K C 2.185 178.744 176.600 -0.068 0.000 1.048 214 K CA 1.678 57.859 56.287 -0.176 0.000 0.929 214 K CB -0.033 32.051 32.500 -0.693 0.000 0.713 214 K HN 0.223 nan 8.250 nan 0.000 0.439 215 A N 0.770 123.555 122.820 -0.058 0.000 2.019 215 A HA -0.069 4.216 4.320 -0.059 0.000 0.219 215 A C 2.216 179.803 177.584 0.004 0.000 1.164 215 A CA 1.755 53.776 52.037 -0.026 0.000 0.644 215 A CB -0.576 18.412 19.000 -0.021 0.000 0.805 215 A HN 0.506 nan 8.150 nan 0.000 0.449 216 A N 0.255 123.086 122.820 0.019 0.000 1.930 216 A HA 0.092 4.376 4.320 -0.059 0.000 0.215 216 A C 2.008 179.611 177.584 0.032 0.000 1.176 216 A CA 1.339 53.390 52.037 0.024 0.000 0.632 216 A CB -0.488 18.526 19.000 0.023 0.000 0.819 216 A HN 0.956 nan 8.150 nan 0.000 0.445 217 I N -4.825 115.778 120.570 0.054 0.000 3.941 217 I HA 0.520 4.655 4.170 -0.059 0.000 0.321 217 I C 0.823 176.989 176.117 0.081 0.000 1.284 217 I CA 0.335 61.673 61.300 0.064 0.000 1.226 217 I CB -0.031 38.016 38.000 0.078 0.000 1.045 217 I HN 0.402 nan 8.210 nan 0.000 0.420 218 G N 2.039 110.884 108.800 0.075 0.000 2.712 218 G HA2 -0.170 3.754 3.960 -0.059 0.000 0.686 218 G HA3 -0.170 3.754 3.960 -0.059 0.000 0.686 218 G C -0.061 174.907 174.900 0.113 0.000 1.181 218 G CA -0.091 45.056 45.100 0.079 0.000 0.762 218 G HN 0.395 nan 8.290 nan 0.000 0.641 219 E N -0.033 120.218 120.200 0.085 0.000 2.153 219 E HA -0.198 4.117 4.350 -0.059 0.000 0.194 219 E C 1.874 178.584 176.600 0.182 0.000 0.988 219 E CA 1.485 57.946 56.400 0.101 0.000 0.811 219 E CB 0.038 29.768 29.700 0.051 0.000 0.746 219 E HN 0.727 nan 8.360 nan 0.000 0.466 220 H N 0.818 119.939 119.070 0.085 0.000 2.267 220 H HA -0.093 4.428 4.556 -0.058 0.000 0.297 220 H C 2.043 177.426 175.328 0.092 0.000 1.080 220 H CA 2.394 58.488 56.048 0.077 0.000 1.278 220 H CB -0.390 29.401 29.762 0.048 0.000 1.365 220 H HN -0.055 nan 8.280 nan 0.000 0.489 221 T N 0.368 114.908 114.554 -0.023 0.000 2.746 221 T HA -0.164 4.151 4.350 -0.059 0.000 0.267 221 T C 1.772 176.460 174.700 -0.021 0.000 1.039 221 T CA 1.342 63.395 62.100 -0.080 0.000 1.142 221 T CB -0.643 68.247 68.868 0.037 0.000 0.866 221 T HN 0.327 nan 8.240 nan 0.000 0.444 222 F N 2.313 122.228 119.950 -0.058 0.000 2.102 222 F HA -0.133 4.359 4.527 -0.058 0.000 0.298 222 F C 1.914 177.689 175.800 -0.042 0.000 1.105 222 F CA 1.370 59.350 58.000 -0.033 0.000 1.239 222 F CB -0.310 38.690 39.000 0.000 0.000 0.991 222 F HN 0.035 nan 8.300 nan 0.000 0.474 223 D N 0.503 121.015 120.400 0.187 0.000 2.097 223 D HA -0.176 4.428 4.640 -0.059 0.000 0.195 223 D C 2.443 178.699 176.300 -0.073 0.000 0.989 223 D CA 1.625 55.672 54.000 0.078 0.000 0.827 223 D CB -0.530 40.322 40.800 0.086 0.000 0.966 223 D HN 0.322 nan 8.370 nan 0.000 0.456 224 L N 0.081 121.217 121.223 -0.145 0.000 2.056 224 L HA -0.094 4.210 4.340 -0.059 0.000 0.207 224 L C 2.502 179.287 176.870 -0.141 0.000 1.078 224 L CA 0.597 55.344 54.840 -0.155 0.000 0.749 224 L CB -0.324 41.599 42.059 -0.226 0.000 0.901 224 L HN 0.051 nan 8.230 nan 0.000 0.433 225 L N -0.379 120.741 121.223 -0.171 0.000 2.201 225 L HA -0.130 4.174 4.340 -0.059 0.000 0.212 225 L C 2.248 178.993 176.870 -0.209 0.000 1.105 225 L CA 1.627 56.361 54.840 -0.176 0.000 0.775 225 L CB -0.560 41.387 42.059 -0.186 0.000 0.913 225 L HN 0.458 nan 8.230 nan 0.000 0.440 226 T N -4.591 109.795 114.554 -0.281 0.000 3.092 226 T HA 0.050 4.365 4.350 -0.059 0.000 0.258 226 T C 1.623 176.242 174.700 -0.136 0.000 1.031 226 T CA -0.376 61.568 62.100 -0.260 0.000 0.925 226 T CB 0.181 68.774 68.868 -0.458 0.000 1.036 226 T HN 0.144 nan 8.240 nan 0.000 0.544 227 R N 1.089 121.529 120.500 -0.100 0.000 2.092 227 R HA 0.079 4.384 4.340 -0.059 0.000 0.231 227 R C 0.562 176.840 176.300 -0.037 0.000 1.119 227 R CA 0.975 57.044 56.100 -0.051 0.000 0.970 227 R CB 0.053 30.329 30.300 -0.041 0.000 0.864 227 R HN 0.498 nan 8.270 nan 0.000 0.440 228 Q N 0.608 120.383 119.800 -0.042 0.000 2.266 228 Q HA 0.194 4.499 4.340 -0.059 0.000 0.261 228 Q C -1.287 174.698 176.000 -0.026 0.000 0.985 228 Q CA -0.964 54.823 55.803 -0.027 0.000 0.873 228 Q CB 1.997 30.721 28.738 -0.023 0.000 1.306 228 Q HN 0.101 nan 8.270 nan 0.000 0.447 229 D N 1.299 121.690 120.400 -0.015 0.000 2.312 229 D HA 0.289 4.894 4.640 -0.059 0.000 0.248 229 D C -0.196 176.101 176.300 -0.004 0.000 1.086 229 D CA -0.133 53.862 54.000 -0.009 0.000 0.948 229 D CB 0.980 41.778 40.800 -0.003 0.000 1.162 229 D HN 0.195 nan 8.370 nan 0.000 0.446 230 R N 0.923 121.425 120.500 0.002 0.000 2.787 230 R HA 0.515 4.820 4.340 -0.059 0.000 0.271 230 R C -2.331 173.980 176.300 0.018 0.000 0.993 230 R CA -1.696 54.410 56.100 0.009 0.000 0.993 230 R CB 1.064 31.372 30.300 0.012 0.000 1.155 230 R HN 0.162 nan 8.270 nan 0.000 0.486 231 P HA 0.081 nan 4.420 nan 0.000 0.279 231 P C -0.305 177.020 177.300 0.042 0.000 1.239 231 P CA -0.182 62.933 63.100 0.025 0.000 0.789 231 P CB 0.813 32.525 31.700 0.020 0.000 0.933 232 G N 1.286 110.116 108.800 0.051 0.000 2.414 232 G HA2 0.038 3.963 3.960 -0.059 0.000 0.236 232 G HA3 0.038 3.963 3.960 -0.059 0.000 0.236 232 G C 0.869 175.809 174.900 0.066 0.000 1.293 232 G CA -0.211 44.942 45.100 0.088 0.000 0.869 232 G HN 0.409 nan 8.290 nan 0.000 0.556 233 S N 0.052 115.808 115.700 0.092 0.000 2.522 233 S HA -0.077 4.357 4.470 -0.059 0.000 0.227 233 S C 2.290 176.850 174.600 -0.066 0.000 0.986 233 S CA 1.188 59.409 58.200 0.035 0.000 0.929 233 S CB 0.093 63.344 63.200 0.085 0.000 0.769 233 S HN 0.917 nan 8.310 nan 0.000 0.529 234 T N -1.263 113.186 114.554 -0.177 0.000 3.044 234 T HA 0.401 4.715 4.350 -0.059 0.000 0.260 234 T C 0.380 175.041 174.700 -0.065 0.000 1.019 234 T CA 0.376 62.355 62.100 -0.201 0.000 0.921 234 T CB -0.134 68.478 68.868 -0.428 0.000 1.053 234 T HN 0.363 nan 8.240 nan 0.000 0.533 235 E N 1.254 121.445 120.200 -0.016 0.000 2.345 235 E HA 0.791 5.106 4.350 -0.059 0.000 0.259 235 E C 0.756 177.382 176.600 0.044 0.000 1.117 235 E CA -0.391 56.027 56.400 0.030 0.000 0.913 235 E CB 0.099 29.815 29.700 0.027 0.000 1.057 235 E HN 0.805 nan 8.360 nan 0.000 0.432 242 H N 2.110 121.175 119.070 -0.009 0.000 3.092 242 H HA 0.523 5.042 4.556 -0.061 0.000 0.308 242 H C -2.267 173.057 175.328 -0.007 0.000 1.047 242 H CA -1.032 55.010 56.048 -0.010 0.000 1.466 242 H CB 1.364 31.116 29.762 -0.017 0.000 1.597 242 H HN 0.445 nan 8.280 nan 0.000 0.512 243 P HA 0.089 nan 4.420 nan 0.000 0.268 243 P C -0.384 176.942 177.300 0.044 0.000 1.204 243 P CA -0.242 62.878 63.100 0.032 0.000 0.768 243 P CB 1.263 32.967 31.700 0.006 0.000 0.842 244 I N 3.047 123.640 120.570 0.038 0.000 2.291 244 I HA 0.126 4.260 4.170 -0.059 0.000 0.290 244 I C 0.820 176.953 176.117 0.027 0.000 1.050 244 I CA -0.135 61.188 61.300 0.038 0.000 1.245 244 I CB 0.155 38.175 38.000 0.034 0.000 1.405 244 I HN 0.262 nan 8.210 nan 0.000 0.478 245 T N 6.513 121.083 114.554 0.027 0.000 2.897 245 T HA 0.196 4.511 4.350 -0.059 0.000 0.294 245 T C 1.079 175.789 174.700 0.016 0.000 1.004 245 T CA -0.199 61.912 62.100 0.019 0.000 1.106 245 T CB 1.977 70.855 68.868 0.017 0.000 0.949 245 T HN 0.449 nan 8.240 nan 0.000 0.520 246 L N 3.144 124.372 121.223 0.009 0.000 2.253 246 L HA 0.475 4.779 4.340 -0.059 0.000 0.205 246 L C 0.376 177.248 176.870 0.003 0.000 1.078 246 L CA 1.185 56.028 54.840 0.005 0.000 0.805 246 L CB -0.092 41.967 42.059 0.001 0.000 0.963 246 L HN 0.834 nan 8.230 nan 0.000 0.459 247 M N -4.409 115.193 119.600 0.004 0.000 2.853 247 M HA 0.546 4.990 4.480 -0.059 0.000 0.273 247 M C -0.909 175.393 176.300 0.003 0.000 1.128 247 M CA -0.242 55.060 55.300 0.003 0.000 0.814 247 M CB 0.970 33.570 32.600 -0.001 0.000 1.667 247 M HN -0.249 nan 8.290 nan 0.000 0.519 248 V N 0.473 120.389 119.914 0.003 0.000 6.636 248 V HA 0.995 5.079 4.120 -0.059 0.000 0.271 248 V C 0.786 176.881 176.094 0.001 0.000 1.655 248 V CA -0.319 61.982 62.300 0.002 0.000 0.583 248 V CB -0.289 31.536 31.823 0.003 0.000 1.526 248 V HN 1.965 nan 8.190 nan 0.000 0.370 249 G N 0.414 109.214 108.800 0.001 0.000 3.137 249 G HA2 0.152 4.077 3.960 -0.059 0.000 0.686 249 G HA3 0.152 4.077 3.960 -0.059 0.000 0.686 249 G C -0.192 174.708 174.900 -0.000 0.000 0.988 249 G CA 0.417 45.517 45.100 0.000 0.000 0.789 249 G HN 1.831 nan 8.290 nan 0.000 0.544 250 E N 0.000 120.200 120.200 -0.001 0.000 2.725 250 E HA 0.000 4.315 4.350 -0.059 0.000 0.291 250 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 250 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440