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 1ko7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTTKSLVER FELEMIAGEA GLNKQIKNTD ISRPGLEMAG YFSHYASDRI DATA SEQUENCE QLLGTTELSF YNLLPDEERK GRMRKLCRPE TPAIIVTRDL EPPEELIEAA DATA SEQUENCE KEHETPLITS KIATTQLMSR LTTFLEHELA RTTSLHGVLV DVYGVGVLIT DATA SEQUENCE GDSGIGKSET ALELIKRGHR LVADDNVEIR EISKDELIGR APKLIEHLLE DATA SEQUENCE IRGLGIINVM TLFGAGSILT EKRLRLNIHL ENXXXXXXXX XXXXXEETLR DATA SEQUENCE ILDTEITKKT IPVRPGRNVA VIIEVAAMNY RLNIMGINTA EEFNDRLN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.341 123.562 121.223 -0.002 0.000 2.282 2 L HA 0.848 5.188 4.340 0.000 0.000 0.288 2 L C -0.375 176.523 176.870 0.047 0.000 1.033 2 L CA 0.643 55.495 54.840 0.019 0.000 0.807 2 L CB 1.655 43.706 42.059 -0.013 0.000 1.209 2 L HN 0.913 nan 8.230 nan 0.000 0.423 3 T N -0.359 114.239 114.554 0.073 0.000 2.942 3 T HA 0.346 4.696 4.350 0.000 0.000 0.289 3 T C 0.953 175.714 174.700 0.103 0.000 1.044 3 T CA -0.104 62.039 62.100 0.072 0.000 1.023 3 T CB 1.308 70.209 68.868 0.055 0.000 1.123 3 T HN 0.533 nan 8.240 nan 0.000 0.512 4 T N 0.349 114.955 114.554 0.087 0.000 2.833 4 T HA -0.072 4.278 4.350 0.000 0.000 0.269 4 T C 1.780 176.534 174.700 0.091 0.000 1.054 4 T CA 1.402 63.559 62.100 0.095 0.000 1.135 4 T CB -0.304 68.606 68.868 0.071 0.000 0.869 4 T HN 0.711 nan 8.240 nan 0.000 0.466 5 K N 0.939 121.384 120.400 0.074 0.000 2.063 5 K HA -0.104 4.216 4.320 0.000 0.000 0.208 5 K C 2.494 179.137 176.600 0.071 0.000 1.048 5 K CA 1.458 57.781 56.287 0.061 0.000 0.928 5 K CB -0.139 32.390 32.500 0.048 0.000 0.713 5 K HN 0.187 nan 8.250 nan 0.000 0.442 6 S N 1.202 116.963 115.700 0.101 0.000 2.382 6 S HA -0.144 4.326 4.470 0.000 0.000 0.228 6 S C 1.729 176.412 174.600 0.139 0.000 1.027 6 S CA 1.108 59.387 58.200 0.132 0.000 0.991 6 S CB -0.256 63.057 63.200 0.188 0.000 0.823 6 S HN 0.299 nan 8.310 nan 0.000 0.469 7 L N 1.815 123.156 121.223 0.196 0.000 2.046 7 L HA -0.031 4.309 4.340 0.000 0.000 0.208 7 L C 2.160 179.083 176.870 0.088 0.000 1.077 7 L CA 1.547 56.494 54.840 0.179 0.000 0.747 7 L CB -0.605 41.607 42.059 0.255 0.000 0.896 7 L HN 0.113 nan 8.230 nan 0.000 0.432 8 V N -0.186 119.776 119.914 0.079 0.000 2.343 8 V HA -0.270 3.850 4.120 0.000 0.000 0.247 8 V C 2.496 178.600 176.094 0.016 0.000 1.051 8 V CA 2.064 64.398 62.300 0.057 0.000 1.036 8 V CB -0.606 31.245 31.823 0.047 0.000 0.654 8 V HN 0.516 nan 8.190 nan 0.000 0.451 9 E N -0.404 119.792 120.200 -0.007 0.000 2.072 9 E HA -0.208 4.142 4.350 0.000 0.000 0.191 9 E C 2.515 179.041 176.600 -0.123 0.000 0.985 9 E CA 0.796 57.172 56.400 -0.040 0.000 0.801 9 E CB -0.216 29.473 29.700 -0.019 0.000 0.750 9 E HN 0.253 nan 8.360 nan 0.000 0.452 10 R N 0.478 120.834 120.500 -0.240 0.000 2.081 10 R HA -0.111 4.229 4.340 0.000 0.000 0.235 10 R C 1.376 177.292 176.300 -0.640 0.000 1.131 10 R CA 1.370 57.150 56.100 -0.534 0.000 0.960 10 R CB -0.249 29.436 30.300 -1.024 0.000 0.856 10 R HN 0.184 nan 8.270 nan 0.000 0.436 11 F N 1.019 120.821 119.950 -0.247 0.000 2.664 11 F HA 0.217 4.744 4.527 0.000 0.000 0.303 11 F C 0.252 175.990 175.800 -0.102 0.000 1.092 11 F CA -0.184 57.712 58.000 -0.175 0.000 1.305 11 F CB 0.072 38.964 39.000 -0.180 0.000 1.054 11 F HN 0.041 nan 8.300 nan 0.000 0.565 12 E N 1.073 121.287 120.200 0.024 0.000 2.269 12 E HA -0.233 4.117 4.350 0.000 0.000 0.223 12 E C -0.352 176.274 176.600 0.044 0.000 1.244 12 E CA -0.048 56.364 56.400 0.020 0.000 0.713 12 E CB -1.667 28.036 29.700 0.006 0.000 1.178 12 E HN 0.416 nan 8.360 nan 0.000 0.370 13 L N 0.548 121.805 121.223 0.057 0.000 2.439 13 L HA 0.202 4.542 4.340 0.000 0.000 0.269 13 L C 0.851 177.737 176.870 0.026 0.000 1.179 13 L CA -0.076 54.790 54.840 0.043 0.000 0.828 13 L CB 0.388 42.475 42.059 0.046 0.000 1.106 13 L HN 0.090 nan 8.230 nan 0.000 0.467 14 E N 2.944 123.155 120.200 0.018 0.000 2.044 14 E HA 0.187 4.537 4.350 0.000 0.000 0.282 14 E C -0.626 175.983 176.600 0.015 0.000 1.031 14 E CA -0.349 56.059 56.400 0.015 0.000 0.824 14 E CB 0.515 30.222 29.700 0.011 0.000 1.076 14 E HN 0.258 nan 8.360 nan 0.000 0.395 15 M N 5.518 125.128 119.600 0.017 0.000 2.217 15 M HA 0.111 4.591 4.480 0.000 0.000 0.354 15 M C 0.449 176.758 176.300 0.015 0.000 1.225 15 M CA -0.059 55.252 55.300 0.018 0.000 1.137 15 M CB 0.849 33.461 32.600 0.020 0.000 1.576 15 M HN 0.650 nan 8.290 nan 0.000 0.461 16 I N 0.725 121.304 120.570 0.016 0.000 3.445 16 I HA 0.324 4.494 4.170 0.000 0.000 0.288 16 I C 0.779 176.906 176.117 0.016 0.000 1.198 16 I CA 0.473 61.782 61.300 0.014 0.000 1.417 16 I CB -0.236 37.772 38.000 0.013 0.000 1.205 16 I HN 0.662 nan 8.210 nan 0.000 0.448 17 A N -0.979 121.852 122.820 0.019 0.000 2.564 17 A HA 0.590 4.910 4.320 0.000 0.000 0.291 17 A C 0.530 178.129 177.584 0.026 0.000 1.102 17 A CA 0.113 52.163 52.037 0.021 0.000 0.660 17 A CB 0.517 19.530 19.000 0.022 0.000 1.283 17 A HN 0.571 nan 8.150 nan 0.000 0.430 18 G N 0.257 109.073 108.800 0.027 0.000 2.147 18 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 18 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 18 G C 0.535 175.453 174.900 0.031 0.000 1.005 18 G CA 1.087 46.207 45.100 0.033 0.000 0.713 18 G HN 1.319 nan 8.290 nan 0.000 0.515 19 E N -0.035 120.180 120.200 0.025 0.000 2.265 19 E HA -0.043 4.308 4.350 0.000 0.000 0.196 19 E C 2.376 178.990 176.600 0.023 0.000 0.996 19 E CA 1.338 57.752 56.400 0.024 0.000 0.832 19 E CB -0.855 28.857 29.700 0.019 0.000 0.756 19 E HN 1.161 nan 8.360 nan 0.000 0.491 20 A N 1.518 124.351 122.820 0.021 0.000 2.125 20 A HA 0.020 4.340 4.320 0.000 0.000 0.219 20 A C 2.206 179.805 177.584 0.025 0.000 1.156 20 A CA 1.313 53.361 52.037 0.020 0.000 0.671 20 A CB -0.611 18.398 19.000 0.015 0.000 0.794 20 A HN 0.367 nan 8.150 nan 0.000 0.459 21 G N -1.240 107.578 108.800 0.031 0.000 3.502 21 G HA2 0.356 4.316 3.960 0.000 0.000 0.267 21 G HA3 0.356 4.316 3.960 0.000 0.000 0.267 21 G C 0.920 175.842 174.900 0.037 0.000 1.090 21 G CA -0.178 44.944 45.100 0.036 0.000 0.795 21 G HN 0.362 nan 8.290 nan 0.000 0.535 22 L N 1.049 122.293 121.223 0.035 0.000 2.353 22 L HA -0.062 4.278 4.340 0.000 0.000 0.220 22 L C 2.282 179.176 176.870 0.040 0.000 1.133 22 L CA 0.684 55.548 54.840 0.039 0.000 0.798 22 L CB -0.090 41.991 42.059 0.036 0.000 0.922 22 L HN 0.351 nan 8.230 nan 0.000 0.445 23 N N 0.110 118.830 118.700 0.034 0.000 2.461 23 N HA -0.083 4.657 4.740 0.000 0.000 0.188 23 N C 0.279 175.808 175.510 0.032 0.000 1.134 23 N CA 0.133 53.202 53.050 0.031 0.000 0.878 23 N CB -0.054 38.448 38.487 0.025 0.000 0.972 23 N HN 0.249 nan 8.380 nan 0.000 0.456 24 K N 1.085 121.506 120.400 0.035 0.000 2.382 24 K HA 0.009 4.329 4.320 0.000 0.000 0.275 24 K C 0.207 176.828 176.600 0.035 0.000 1.009 24 K CA -0.150 56.157 56.287 0.033 0.000 0.970 24 K CB 0.878 33.399 32.500 0.036 0.000 0.934 24 K HN 0.226 nan 8.250 nan 0.000 0.479 25 Q N 2.974 122.790 119.800 0.026 0.000 2.288 25 Q HA 0.203 4.543 4.340 0.000 0.000 0.254 25 Q C -0.891 175.122 176.000 0.023 0.000 0.932 25 Q CA -0.298 55.519 55.803 0.024 0.000 0.902 25 Q CB 0.694 29.439 28.738 0.012 0.000 1.203 25 Q HN 0.495 nan 8.270 nan 0.000 0.415 26 I N 4.852 125.440 120.570 0.029 0.000 2.328 26 I HA 0.165 4.335 4.170 0.000 0.000 0.287 26 I C 0.301 176.422 176.117 0.007 0.000 1.012 26 I CA -0.176 61.141 61.300 0.028 0.000 1.195 26 I CB 1.002 39.039 38.000 0.062 0.000 1.350 26 I HN 0.686 nan 8.210 nan 0.000 0.464 27 K N 3.089 123.486 120.400 -0.005 0.000 2.374 27 K HA 0.200 4.520 4.320 0.000 0.000 0.202 27 K C 0.286 176.873 176.600 -0.021 0.000 1.040 27 K CA -0.144 56.133 56.287 -0.016 0.000 1.085 27 K CB 0.427 32.917 32.500 -0.018 0.000 0.873 27 K HN 0.387 nan 8.250 nan 0.000 0.539 28 N N 0.857 119.546 118.700 -0.017 0.000 2.321 28 N HA 0.067 4.807 4.740 0.000 0.000 0.299 28 N C 0.535 176.039 175.510 -0.010 0.000 1.048 28 N CA -0.039 52.999 53.050 -0.019 0.000 0.836 28 N CB 1.902 40.373 38.487 -0.027 0.000 1.269 28 N HN 0.006 nan 8.380 nan 0.000 0.486 29 T N -1.664 112.883 114.554 -0.011 0.000 3.043 29 T HA 0.087 4.437 4.350 0.000 0.000 0.263 29 T C 0.282 174.984 174.700 0.004 0.000 1.094 29 T CA 0.379 62.479 62.100 0.000 0.000 1.127 29 T CB -0.021 68.845 68.868 -0.003 0.000 0.905 29 T HN 0.325 nan 8.240 nan 0.000 0.490 30 D N 1.360 121.756 120.400 -0.007 0.000 2.382 30 D HA 0.397 5.037 4.640 0.000 0.000 0.245 30 D C -0.004 176.290 176.300 -0.010 0.000 1.120 30 D CA 0.000 53.995 54.000 -0.009 0.000 0.890 30 D CB 1.075 41.863 40.800 -0.019 0.000 1.201 30 D HN 0.374 nan 8.370 nan 0.000 0.433 31 I N 0.340 120.905 120.570 -0.007 0.000 2.750 31 I HA 0.220 4.390 4.170 0.000 0.000 0.308 31 I C 0.292 176.402 176.117 -0.011 0.000 1.016 31 I CA -0.727 60.569 61.300 -0.008 0.000 1.098 31 I CB 1.984 39.981 38.000 -0.004 0.000 1.279 31 I HN 0.138 nan 8.210 nan 0.000 0.454 32 S N 3.929 119.624 115.700 -0.008 0.000 2.502 32 S HA 0.550 5.020 4.470 0.000 0.000 0.304 32 S C -0.759 173.852 174.600 0.019 0.000 1.097 32 S CA -0.755 57.447 58.200 0.003 0.000 1.045 32 S CB 0.945 64.143 63.200 -0.003 0.000 1.019 32 S HN 0.545 nan 8.310 nan 0.000 0.481 33 R N 4.229 124.738 120.500 0.015 0.000 2.310 33 R HA 0.346 4.686 4.340 0.000 0.000 0.316 33 R C -2.511 173.794 176.300 0.008 0.000 1.004 33 R CA -1.815 54.290 56.100 0.008 0.000 0.900 33 R CB 1.457 31.754 30.300 -0.005 0.000 1.152 33 R HN 0.521 nan 8.270 nan 0.000 0.513 34 P HA 0.075 nan 4.420 nan 0.000 0.237 34 P C 0.585 177.827 177.300 -0.096 0.000 1.788 34 P CA 0.025 63.110 63.100 -0.026 0.000 1.061 34 P CB 0.809 32.501 31.700 -0.013 0.000 1.967 35 G N 1.577 110.324 108.800 -0.089 0.000 2.404 35 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 35 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 35 G C 1.324 176.098 174.900 -0.211 0.000 1.189 35 G CA 0.124 45.140 45.100 -0.140 0.000 0.789 35 G HN 0.323 nan 8.290 nan 0.000 0.533 36 L N 0.269 121.394 121.223 -0.163 0.000 2.187 36 L HA -0.057 4.283 4.340 0.000 0.000 0.213 36 L C 2.811 179.586 176.870 -0.158 0.000 1.100 36 L CA 0.938 55.694 54.840 -0.140 0.000 0.765 36 L CB -0.214 41.845 42.059 0.000 0.000 0.904 36 L HN 0.167 nan 8.230 nan 0.000 0.437 37 E N -0.661 119.351 120.200 -0.313 0.000 2.204 37 E HA -0.185 4.165 4.350 0.000 0.000 0.195 37 E C 2.118 178.573 176.600 -0.242 0.000 0.990 37 E CA 0.954 56.949 56.400 -0.675 0.000 0.821 37 E CB -0.100 28.921 29.700 -1.132 0.000 0.750 37 E HN 0.303 nan 8.360 nan 0.000 0.477 38 M N -0.463 119.088 119.600 -0.083 0.000 2.374 38 M HA 0.013 4.493 4.480 0.000 0.000 0.264 38 M C 1.718 178.207 176.300 0.314 0.000 1.067 38 M CA 1.011 56.420 55.300 0.181 0.000 1.103 38 M CB -0.676 32.067 32.600 0.238 0.000 1.402 38 M HN 0.110 nan 8.290 nan 0.000 0.444 39 A N -0.866 122.034 122.820 0.134 0.000 2.307 39 A HA 0.485 4.805 4.320 0.000 0.000 0.218 39 A C 1.647 179.352 177.584 0.202 0.000 1.228 39 A CA 0.748 52.926 52.037 0.235 0.000 0.857 39 A CB -0.541 18.474 19.000 0.024 0.000 0.897 39 A HN 0.608 nan 8.150 nan 0.000 0.495 40 G N -1.973 106.956 108.800 0.214 0.000 2.175 40 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 40 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 40 G C 0.025 175.116 174.900 0.318 0.000 0.982 40 G CA 0.284 45.557 45.100 0.288 0.000 0.641 40 G HN 0.809 nan 8.290 nan 0.000 0.527 41 Y N 0.747 121.058 120.300 0.018 0.000 2.477 41 Y HA 0.625 5.175 4.550 0.000 0.000 0.349 41 Y C 0.443 176.253 175.900 -0.149 0.000 0.977 41 Y CA -1.284 56.798 58.100 -0.031 0.000 1.214 41 Y CB 0.130 38.528 38.460 -0.105 0.000 1.124 41 Y HN 0.010 nan 8.280 nan 0.000 0.521 42 F N 1.572 121.266 119.950 -0.428 0.000 2.682 42 F HA 0.108 4.635 4.527 0.000 0.000 0.308 42 F C 1.924 177.489 175.800 -0.392 0.000 1.093 42 F CA 0.190 57.988 58.000 -0.336 0.000 1.244 42 F CB 0.306 39.178 39.000 -0.213 0.000 1.052 42 F HN 0.432 nan 8.300 nan 0.000 0.573 43 S N -1.079 114.208 115.700 -0.689 0.000 2.440 43 S HA -0.188 4.282 4.470 0.000 0.000 0.238 43 S C 1.093 175.611 174.600 -0.138 0.000 1.010 43 S CA 1.303 59.226 58.200 -0.462 0.000 0.972 43 S CB -0.547 62.281 63.200 -0.620 0.000 0.774 43 S HN 0.562 nan 8.310 nan 0.000 0.501 44 H N -1.440 117.469 119.070 -0.269 0.000 2.512 44 H HA 0.202 4.758 4.556 0.000 0.000 0.276 44 H C -0.581 174.768 175.328 0.035 0.000 1.126 44 H CA -0.709 55.324 56.048 -0.025 0.000 1.060 44 H CB 0.309 30.137 29.762 0.111 0.000 1.646 44 H HN 0.239 nan 8.280 nan 0.000 0.571 45 Y N 2.500 122.795 120.300 -0.007 0.000 2.745 45 Y HA 0.060 4.610 4.550 0.000 0.000 0.335 45 Y C 0.367 176.278 175.900 0.018 0.000 1.212 45 Y CA -1.191 56.899 58.100 -0.017 0.000 1.535 45 Y CB 0.020 38.511 38.460 0.052 0.000 1.220 45 Y HN 0.200 nan 8.280 nan 0.000 0.531 46 A N 5.095 127.773 122.820 -0.237 0.000 3.063 46 A HA 0.232 4.552 4.320 0.000 0.000 0.263 46 A C 1.453 178.680 177.584 -0.595 0.000 1.736 46 A CA 0.310 52.173 52.037 -0.291 0.000 1.408 46 A CB -1.182 17.734 19.000 -0.141 0.000 1.108 46 A HN 0.914 nan 8.150 nan 0.000 0.621 47 S N 0.881 116.087 115.700 -0.823 0.000 2.440 47 S HA -0.196 4.274 4.470 0.000 0.000 0.238 47 S C 1.264 175.660 174.600 -0.340 0.000 1.010 47 S CA 1.291 58.991 58.200 -0.833 0.000 0.972 47 S CB -0.290 62.649 63.200 -0.435 0.000 0.774 47 S HN 0.776 nan 8.310 nan 0.000 0.501 48 D N 1.045 121.310 120.400 -0.225 0.000 2.347 48 D HA -0.041 4.599 4.640 0.000 0.000 0.213 48 D C 0.758 177.002 176.300 -0.092 0.000 0.985 48 D CA 0.081 54.010 54.000 -0.118 0.000 0.879 48 D CB -0.201 40.548 40.800 -0.085 0.000 0.919 48 D HN 0.433 nan 8.370 nan 0.000 0.526 49 R N 0.375 120.802 120.500 -0.122 0.000 2.528 49 R HA 0.504 4.844 4.340 0.000 0.000 0.271 49 R C 0.412 176.688 176.300 -0.041 0.000 1.056 49 R CA -0.834 55.224 56.100 -0.070 0.000 1.117 49 R CB 1.434 31.691 30.300 -0.072 0.000 1.085 49 R HN -0.011 nan 8.270 nan 0.000 0.530 50 I N 2.396 122.961 120.570 -0.008 0.000 2.692 50 I HA -0.076 4.094 4.170 0.000 0.000 0.284 50 I C 0.432 176.555 176.117 0.010 0.000 1.159 50 I CA 0.441 61.748 61.300 0.012 0.000 1.423 50 I CB 0.482 38.495 38.000 0.022 0.000 1.380 50 I HN 0.211 nan 8.210 nan 0.000 0.580 51 Q N 6.387 126.205 119.800 0.030 0.000 2.282 51 Q HA 0.546 4.886 4.340 0.000 0.000 0.260 51 Q C -1.004 175.011 176.000 0.024 0.000 0.964 51 Q CA -0.740 55.091 55.803 0.048 0.000 0.880 51 Q CB 2.697 31.497 28.738 0.103 0.000 1.286 51 Q HN 0.389 nan 8.270 nan 0.000 0.445 52 L N 3.367 124.599 121.223 0.015 0.000 2.356 52 L HA 0.521 4.861 4.340 0.000 0.000 0.277 52 L C -0.604 176.265 176.870 -0.002 0.000 0.996 52 L CA -0.425 54.413 54.840 -0.003 0.000 0.822 52 L CB 1.509 43.559 42.059 -0.015 0.000 1.256 52 L HN 0.520 nan 8.230 nan 0.000 0.413 53 L N 3.184 124.402 121.223 -0.009 0.000 2.294 53 L HA 0.645 4.985 4.340 0.000 0.000 0.283 53 L C 0.632 177.497 176.870 -0.008 0.000 1.015 53 L CA -0.221 54.611 54.840 -0.014 0.000 0.831 53 L CB 1.809 43.849 42.059 -0.032 0.000 1.217 53 L HN 0.720 nan 8.230 nan 0.000 0.420 54 G N 0.878 109.678 108.800 -0.000 0.000 2.990 54 G HA2 0.300 4.260 3.960 0.000 0.000 0.208 54 G HA3 0.300 4.260 3.960 0.000 0.000 0.208 54 G C 0.647 175.560 174.900 0.021 0.000 1.334 54 G CA 0.014 45.117 45.100 0.005 0.000 1.024 54 G HN 0.439 nan 8.290 nan 0.000 0.574 55 T N 0.496 115.064 114.554 0.023 0.000 2.708 55 T HA -0.112 4.238 4.350 0.000 0.000 0.266 55 T C 2.601 177.333 174.700 0.054 0.000 1.037 55 T CA 2.156 64.278 62.100 0.037 0.000 1.146 55 T CB -0.538 68.347 68.868 0.029 0.000 0.865 55 T HN 0.404 nan 8.240 nan 0.000 0.435 56 T N 2.082 116.662 114.554 0.044 0.000 2.652 56 T HA -0.131 4.219 4.350 0.000 0.000 0.267 56 T C 2.039 176.790 174.700 0.085 0.000 1.039 56 T CA 1.562 63.694 62.100 0.054 0.000 1.153 56 T CB -0.344 68.537 68.868 0.022 0.000 0.863 56 T HN 0.426 nan 8.240 nan 0.000 0.428 57 E N 1.011 121.248 120.200 0.062 0.000 2.028 57 E HA 0.039 4.389 4.350 0.000 0.000 0.191 57 E C 2.216 178.918 176.600 0.169 0.000 0.988 57 E CA 0.754 57.205 56.400 0.085 0.000 0.799 57 E CB -0.486 29.230 29.700 0.026 0.000 0.755 57 E HN 0.385 nan 8.360 nan 0.000 0.447 58 L N 0.924 122.221 121.223 0.123 0.000 2.201 58 L HA -0.118 4.222 4.340 0.000 0.000 0.212 58 L C 2.373 179.359 176.870 0.193 0.000 1.105 58 L CA 1.208 56.143 54.840 0.159 0.000 0.775 58 L CB -0.589 41.521 42.059 0.085 0.000 0.913 58 L HN 0.213 nan 8.230 nan 0.000 0.440 59 S N -0.188 115.606 115.700 0.156 0.000 2.383 59 S HA -0.216 4.254 4.470 0.000 0.000 0.227 59 S C 1.940 176.630 174.600 0.151 0.000 1.026 59 S CA 0.773 59.050 58.200 0.127 0.000 0.981 59 S CB -0.771 62.491 63.200 0.103 0.000 0.818 59 S HN 0.382 nan 8.310 nan 0.000 0.472 60 F N 1.331 121.323 119.950 0.071 0.000 2.113 60 F HA 0.015 4.542 4.527 0.000 0.000 0.297 60 F C 2.310 178.163 175.800 0.089 0.000 1.103 60 F CA 1.182 59.220 58.000 0.063 0.000 1.248 60 F CB -0.630 38.404 39.000 0.057 0.000 0.999 60 F HN 0.221 nan 8.300 nan 0.000 0.475 61 Y N 1.584 122.001 120.300 0.196 0.000 2.128 61 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 61 Y C 2.234 178.124 175.900 -0.016 0.000 1.154 61 Y CA 2.261 60.421 58.100 0.099 0.000 1.149 61 Y CB -0.862 37.664 38.460 0.109 0.000 0.976 61 Y HN 0.043 nan 8.280 nan 0.000 0.505 62 N N 0.299 119.033 118.700 0.056 0.000 2.453 62 N HA -0.127 4.613 4.740 0.000 0.000 0.183 62 N C 1.637 177.058 175.510 -0.147 0.000 1.041 62 N CA 1.099 54.115 53.050 -0.056 0.000 0.900 62 N CB -0.308 38.205 38.487 0.043 0.000 0.961 62 N HN 0.439 nan 8.380 nan 0.000 0.443 63 L N 0.315 121.419 121.223 -0.198 0.000 2.492 63 L HA 0.120 4.460 4.340 0.000 0.000 0.223 63 L C 0.365 177.060 176.870 -0.291 0.000 1.132 63 L CA 0.128 54.826 54.840 -0.238 0.000 0.850 63 L CB 0.063 41.948 42.059 -0.290 0.000 0.966 63 L HN -0.005 nan 8.230 nan 0.000 0.454 64 L N 0.106 121.121 121.223 -0.347 0.000 2.350 64 L HA 0.309 4.649 4.340 0.000 0.000 0.275 64 L C -2.067 174.656 176.870 -0.245 0.000 1.099 64 L CA -2.046 52.608 54.840 -0.309 0.000 0.808 64 L CB 0.258 42.122 42.059 -0.325 0.000 1.149 64 L HN -0.225 nan 8.230 nan 0.000 0.442 65 P HA 0.051 nan 4.420 nan 0.000 0.269 65 P C -0.234 176.983 177.300 -0.139 0.000 1.215 65 P CA -0.280 62.742 63.100 -0.130 0.000 0.780 65 P CB 0.648 32.294 31.700 -0.090 0.000 0.898 66 D N 1.102 121.434 120.400 -0.112 0.000 2.106 66 D HA -0.190 4.450 4.640 0.000 0.000 0.191 66 D C 1.543 177.804 176.300 -0.065 0.000 0.997 66 D CA 1.641 55.583 54.000 -0.095 0.000 0.834 66 D CB -0.336 40.430 40.800 -0.056 0.000 0.956 66 D HN 0.561 nan 8.370 nan 0.000 0.448 67 E N 0.255 120.427 120.200 -0.046 0.000 2.118 67 E HA -0.198 4.152 4.350 0.000 0.000 0.195 67 E C 1.995 178.581 176.600 -0.023 0.000 0.992 67 E CA 0.724 57.108 56.400 -0.027 0.000 0.804 67 E CB -0.047 29.641 29.700 -0.021 0.000 0.741 67 E HN 0.417 nan 8.360 nan 0.000 0.458 68 E N 0.997 121.174 120.200 -0.038 0.000 2.152 68 E HA -0.173 4.177 4.350 0.000 0.000 0.192 68 E C 2.075 178.671 176.600 -0.007 0.000 0.983 68 E CA 0.815 57.200 56.400 -0.024 0.000 0.818 68 E CB 0.111 29.787 29.700 -0.041 0.000 0.758 68 E HN 0.169 nan 8.360 nan 0.000 0.467 69 R N 0.789 121.261 120.500 -0.046 0.000 2.300 69 R HA 0.115 4.455 4.340 0.000 0.000 0.199 69 R C 0.741 177.088 176.300 0.077 0.000 0.920 69 R CA -0.203 55.892 56.100 -0.007 0.000 1.046 69 R CB -0.188 29.967 30.300 -0.242 0.000 0.984 69 R HN -0.178 nan 8.270 nan 0.000 0.493 70 K N 1.115 121.538 120.400 0.038 0.000 2.524 70 K HA -0.023 4.297 4.320 0.000 0.000 0.279 70 K C 0.482 177.116 176.600 0.058 0.000 0.993 70 K CA 1.537 57.857 56.287 0.056 0.000 1.030 70 K CB 0.170 32.684 32.500 0.024 0.000 0.891 70 K HN 0.427 nan 8.250 nan 0.000 0.488 71 G N 3.750 112.585 108.800 0.059 0.000 2.253 71 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 71 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 71 G C 0.970 175.858 174.900 -0.020 0.000 0.998 71 G CA 0.502 45.604 45.100 0.003 0.000 0.621 71 G HN 0.761 nan 8.290 nan 0.000 0.524 72 R N -0.608 119.947 120.500 0.092 0.000 2.092 72 R HA 0.147 4.487 4.340 0.000 0.000 0.231 72 R C 2.694 179.084 176.300 0.149 0.000 1.119 72 R CA 1.575 57.779 56.100 0.173 0.000 0.970 72 R CB -0.288 30.222 30.300 0.351 0.000 0.864 72 R HN 0.386 nan 8.270 nan 0.000 0.440 73 M N 0.321 119.976 119.600 0.092 0.000 2.132 73 M HA -0.115 4.365 4.480 0.000 0.000 0.263 73 M C 2.235 178.527 176.300 -0.014 0.000 1.065 73 M CA 1.378 56.673 55.300 -0.009 0.000 1.122 73 M CB -0.813 31.750 32.600 -0.062 0.000 1.365 73 M HN 0.059 nan 8.290 nan 0.000 0.411 74 R N 1.262 121.750 120.500 -0.021 0.000 2.096 74 R HA -0.137 4.203 4.340 0.000 0.000 0.235 74 R C 1.727 177.923 176.300 -0.173 0.000 1.127 74 R CA 1.405 57.470 56.100 -0.059 0.000 0.968 74 R CB -0.288 29.996 30.300 -0.026 0.000 0.861 74 R HN 0.368 nan 8.270 nan 0.000 0.440 75 K N 0.470 120.718 120.400 -0.253 0.000 2.360 75 K HA -0.059 4.261 4.320 0.000 0.000 0.201 75 K C 2.016 178.466 176.600 -0.250 0.000 1.046 75 K CA 0.782 56.790 56.287 -0.464 0.000 0.945 75 K CB -0.029 31.767 32.500 -1.173 0.000 0.750 75 K HN 0.250 nan 8.250 nan 0.000 0.464 76 L N 0.079 121.263 121.223 -0.066 0.000 2.313 76 L HA -0.092 4.248 4.340 0.000 0.000 0.214 76 L C 1.118 178.079 176.870 0.152 0.000 1.119 76 L CA 0.252 55.111 54.840 0.032 0.000 0.809 76 L CB -0.090 41.999 42.059 0.050 0.000 0.933 76 L HN 0.150 nan 8.230 nan 0.000 0.449 77 C N 1.809 121.117 119.300 0.012 0.000 3.305 77 C HA 0.147 4.607 4.460 0.000 0.000 0.566 77 C C 1.145 176.107 174.990 -0.047 0.000 1.178 77 C CA -1.027 57.989 59.018 -0.003 0.000 1.317 77 C CB -2.084 25.635 27.740 -0.035 0.000 1.634 77 C HN 0.187 nan 8.230 nan 0.000 0.643 78 R N 1.854 122.397 120.500 0.071 0.000 2.641 78 R HA 0.128 4.468 4.340 0.000 0.000 0.269 78 R C -1.397 174.929 176.300 0.043 0.000 1.074 78 R CA -1.223 54.909 56.100 0.053 0.000 1.133 78 R CB 0.109 30.489 30.300 0.134 0.000 1.029 78 R HN 0.152 nan 8.270 nan 0.000 0.488 79 P HA -0.152 nan 4.420 nan 0.000 0.216 79 P C 0.327 177.647 177.300 0.034 0.000 1.150 79 P CA 1.358 64.485 63.100 0.044 0.000 0.837 79 P CB 0.297 32.020 31.700 0.039 0.000 0.786 80 E N -1.515 118.698 120.200 0.022 0.000 2.347 80 E HA -0.036 4.314 4.350 0.000 0.000 0.196 80 E C 0.360 176.960 176.600 0.000 0.000 1.008 80 E CA 0.636 57.039 56.400 0.005 0.000 0.852 80 E CB -1.375 28.315 29.700 -0.016 0.000 0.783 80 E HN 0.165 nan 8.360 nan 0.000 0.505 81 T N 4.214 118.778 114.554 0.016 0.000 2.761 81 T HA 0.021 4.371 4.350 0.000 0.000 0.287 81 T C -1.591 173.129 174.700 0.034 0.000 0.931 81 T CA -0.954 61.159 62.100 0.021 0.000 1.164 81 T CB 0.899 69.813 68.868 0.076 0.000 0.876 81 T HN 0.113 nan 8.240 nan 0.000 0.534 82 P HA 0.116 nan 4.420 nan 0.000 0.219 82 P C 0.132 177.459 177.300 0.046 0.000 1.150 82 P CA 0.556 63.678 63.100 0.037 0.000 0.814 82 P CB 0.406 32.127 31.700 0.034 0.000 0.787 83 A N -1.008 121.839 122.820 0.045 0.000 2.590 83 A HA 0.645 4.965 4.320 0.000 0.000 0.294 83 A C -1.633 175.978 177.584 0.045 0.000 1.046 83 A CA -0.593 51.471 52.037 0.046 0.000 0.684 83 A CB 0.412 19.439 19.000 0.046 0.000 1.279 83 A HN -0.041 nan 8.150 nan 0.000 0.415 84 I N 1.633 122.228 120.570 0.041 0.000 2.466 84 I HA 0.473 4.643 4.170 0.000 0.000 0.289 84 I C -1.001 175.126 176.117 0.017 0.000 1.026 84 I CA -0.342 60.980 61.300 0.036 0.000 1.078 84 I CB 1.842 39.868 38.000 0.043 0.000 1.249 84 I HN 0.509 nan 8.210 nan 0.000 0.429 85 I N 6.508 127.080 120.570 0.005 0.000 2.389 85 I HA 0.359 4.529 4.170 0.000 0.000 0.288 85 I C -0.469 175.640 176.117 -0.014 0.000 0.999 85 I CA -0.956 60.339 61.300 -0.010 0.000 1.129 85 I CB 2.097 40.081 38.000 -0.028 0.000 1.288 85 I HN 0.159 nan 8.210 nan 0.000 0.444 86 V N 5.493 125.399 119.914 -0.013 0.000 2.364 86 V HA 0.260 4.380 4.120 0.000 0.000 0.272 86 V C 0.722 176.807 176.094 -0.014 0.000 1.036 86 V CA -0.376 61.915 62.300 -0.014 0.000 0.880 86 V CB 1.111 32.926 31.823 -0.013 0.000 0.991 86 V HN 0.910 nan 8.190 nan 0.000 0.460 87 T N 2.347 116.892 114.554 -0.015 0.000 2.867 87 T HA 0.439 4.789 4.350 0.000 0.000 0.286 87 T C 0.786 175.481 174.700 -0.007 0.000 1.022 87 T CA -0.629 61.461 62.100 -0.016 0.000 0.933 87 T CB 0.580 69.435 68.868 -0.021 0.000 1.280 87 T HN 0.544 nan 8.240 nan 0.000 0.566 88 R N 0.179 120.674 120.500 -0.008 0.000 3.946 88 R HA -0.209 4.131 4.340 0.000 0.000 0.329 88 R C 0.254 176.556 176.300 0.002 0.000 1.209 88 R CA 1.171 57.270 56.100 -0.001 0.000 0.909 88 R CB -2.726 27.576 30.300 0.004 0.000 1.355 88 R HN 1.142 nan 8.270 nan 0.000 0.539 89 D N -1.404 118.996 120.400 0.000 0.000 2.945 89 D HA -0.187 4.454 4.640 0.000 0.000 0.225 89 D C -0.473 175.831 176.300 0.007 0.000 1.158 89 D CA 0.964 54.965 54.000 0.003 0.000 0.805 89 D CB -0.409 40.394 40.800 0.004 0.000 1.098 89 D HN 0.195 nan 8.370 nan 0.000 0.426 90 L N 0.476 121.704 121.223 0.007 0.000 2.464 90 L HA 0.396 4.736 4.340 0.000 0.000 0.264 90 L C 0.832 177.709 176.870 0.012 0.000 1.199 90 L CA 0.138 54.986 54.840 0.013 0.000 0.818 90 L CB 0.806 42.873 42.059 0.015 0.000 1.102 90 L HN 0.095 nan 8.230 nan 0.000 0.473 91 E N 3.172 123.383 120.200 0.018 0.000 2.229 91 E HA 0.306 4.656 4.350 0.000 0.000 0.283 91 E C -2.372 174.237 176.600 0.015 0.000 1.030 91 E CA -1.866 54.545 56.400 0.018 0.000 0.836 91 E CB 0.700 30.415 29.700 0.025 0.000 1.068 91 E HN 0.231 nan 8.360 nan 0.000 0.401 92 P HA 0.160 nan 4.420 nan 0.000 0.271 92 P C -2.482 174.819 177.300 0.002 0.000 1.220 92 P CA -0.940 62.156 63.100 -0.007 0.000 0.768 92 P CB 0.387 32.085 31.700 -0.003 0.000 0.848 93 P HA -0.009 nan 4.420 nan 0.000 0.267 93 P C 0.836 178.158 177.300 0.037 0.000 1.200 93 P CA 0.231 63.349 63.100 0.030 0.000 0.772 93 P CB 0.569 32.242 31.700 -0.044 0.000 0.855 94 E N 1.296 121.536 120.200 0.067 0.000 2.070 94 E HA -0.284 4.066 4.350 0.000 0.000 0.197 94 E C 1.664 178.294 176.600 0.051 0.000 1.004 94 E CA 1.343 57.775 56.400 0.053 0.000 0.805 94 E CB -0.110 29.623 29.700 0.056 0.000 0.744 94 E HN 0.633 nan 8.360 nan 0.000 0.451 95 E N 0.591 120.834 120.200 0.071 0.000 2.118 95 E HA -0.220 4.130 4.350 0.000 0.000 0.195 95 E C 2.144 178.771 176.600 0.044 0.000 0.992 95 E CA 0.652 57.092 56.400 0.067 0.000 0.804 95 E CB 0.020 29.781 29.700 0.101 0.000 0.741 95 E HN 0.099 nan 8.360 nan 0.000 0.458 96 L N 0.910 122.142 121.223 0.015 0.000 2.056 96 L HA -0.120 4.220 4.340 0.000 0.000 0.207 96 L C 2.058 178.941 176.870 0.023 0.000 1.078 96 L CA 1.461 56.301 54.840 0.000 0.000 0.749 96 L CB -0.268 41.764 42.059 -0.045 0.000 0.901 96 L HN 0.205 nan 8.230 nan 0.000 0.433 97 I N -0.612 119.971 120.570 0.021 0.000 2.226 97 I HA -0.274 3.896 4.170 0.000 0.000 0.245 97 I C 2.331 178.467 176.117 0.032 0.000 1.100 97 I CA 1.379 62.694 61.300 0.025 0.000 1.374 97 I CB -0.362 37.651 38.000 0.021 0.000 1.057 97 I HN 0.347 nan 8.210 nan 0.000 0.413 98 E N 1.084 121.305 120.200 0.035 0.000 2.047 98 E HA -0.196 4.154 4.350 0.000 0.000 0.191 98 E C 2.376 179.007 176.600 0.051 0.000 0.987 98 E CA 1.316 57.736 56.400 0.034 0.000 0.799 98 E CB -0.235 29.486 29.700 0.034 0.000 0.752 98 E HN 0.505 nan 8.360 nan 0.000 0.449 99 A N 1.605 124.477 122.820 0.087 0.000 1.902 99 A HA -0.106 4.214 4.320 0.000 0.000 0.217 99 A C 2.417 180.119 177.584 0.197 0.000 1.181 99 A CA 1.669 53.817 52.037 0.185 0.000 0.623 99 A CB -0.675 18.416 19.000 0.152 0.000 0.818 99 A HN 0.287 nan 8.150 nan 0.000 0.443 100 A N -0.217 122.668 122.820 0.108 0.000 1.933 100 A HA -0.166 4.154 4.320 0.000 0.000 0.218 100 A C 2.115 179.740 177.584 0.067 0.000 1.175 100 A CA 1.839 53.930 52.037 0.089 0.000 0.628 100 A CB -0.383 18.650 19.000 0.055 0.000 0.814 100 A HN 0.568 nan 8.150 nan 0.000 0.444 101 K N -0.782 119.642 120.400 0.040 0.000 2.031 101 K HA -0.142 4.178 4.320 0.000 0.000 0.205 101 K C 2.141 178.727 176.600 -0.023 0.000 1.049 101 K CA 1.465 57.759 56.287 0.011 0.000 0.939 101 K CB -0.108 32.394 32.500 0.003 0.000 0.717 101 K HN 0.518 nan 8.250 nan 0.000 0.438 102 E N 0.762 120.925 120.200 -0.063 0.000 2.106 102 E HA -0.166 4.184 4.350 0.000 0.000 0.192 102 E C 0.901 177.298 176.600 -0.338 0.000 0.984 102 E CA 1.565 57.835 56.400 -0.218 0.000 0.806 102 E CB 0.029 29.539 29.700 -0.316 0.000 0.750 102 E HN 0.421 nan 8.360 nan 0.000 0.458 103 H N 0.171 119.247 119.070 0.011 0.000 2.520 103 H HA 0.317 4.873 4.556 0.000 0.000 0.284 103 H C -0.503 174.835 175.328 0.018 0.000 1.037 103 H CA 0.465 56.522 56.048 0.014 0.000 1.168 103 H CB 0.233 30.005 29.762 0.016 0.000 1.497 103 H HN 0.157 nan 8.280 nan 0.000 0.547 104 E N 0.530 120.777 120.200 0.078 0.000 2.252 104 E HA -0.169 4.181 4.350 0.000 0.000 0.218 104 E C -0.708 175.937 176.600 0.074 0.000 1.253 104 E CA 0.538 56.974 56.400 0.060 0.000 0.705 104 E CB -1.702 28.023 29.700 0.043 0.000 1.172 104 E HN 0.320 nan 8.360 nan 0.000 0.369 105 T N 1.435 116.040 114.554 0.085 0.000 2.770 105 T HA 0.350 4.700 4.350 0.000 0.000 0.297 105 T C -2.376 172.359 174.700 0.059 0.000 0.997 105 T CA -1.495 60.651 62.100 0.076 0.000 0.949 105 T CB 1.340 70.261 68.868 0.088 0.000 0.941 105 T HN -0.095 nan 8.240 nan 0.000 0.457 106 P HA 0.097 nan 4.420 nan 0.000 0.260 106 P C -0.898 176.426 177.300 0.040 0.000 1.185 106 P CA -0.340 62.785 63.100 0.043 0.000 0.763 106 P CB 0.299 32.025 31.700 0.044 0.000 0.776 107 L N 6.299 127.542 121.223 0.033 0.000 2.325 107 L HA 0.551 4.891 4.340 0.000 0.000 0.281 107 L C -1.029 175.853 176.870 0.019 0.000 1.004 107 L CA -0.298 54.557 54.840 0.026 0.000 0.823 107 L CB 0.830 42.904 42.059 0.025 0.000 1.236 107 L HN 0.227 nan 8.230 nan 0.000 0.415 108 I N 3.226 123.805 120.570 0.014 0.000 2.569 108 I HA 0.548 4.718 4.170 0.000 0.000 0.296 108 I C -0.195 175.923 176.117 0.001 0.000 1.028 108 I CA -0.556 60.749 61.300 0.009 0.000 1.082 108 I CB 2.477 40.482 38.000 0.008 0.000 1.264 108 I HN 0.676 nan 8.210 nan 0.000 0.429 109 T N 0.845 115.400 114.554 0.002 0.000 2.824 109 T HA 0.661 5.011 4.350 0.000 0.000 0.280 109 T C -0.453 174.244 174.700 -0.006 0.000 0.995 109 T CA -0.748 61.351 62.100 -0.002 0.000 1.009 109 T CB 1.731 70.601 68.868 0.002 0.000 0.955 109 T HN 0.522 nan 8.240 nan 0.000 0.452 110 S N 0.863 116.556 115.700 -0.012 0.000 2.549 110 S HA 0.444 4.914 4.470 0.000 0.000 0.280 110 S C 0.135 174.727 174.600 -0.013 0.000 1.109 110 S CA -0.935 57.255 58.200 -0.017 0.000 0.905 110 S CB 1.541 64.719 63.200 -0.037 0.000 1.081 110 S HN 0.768 nan 8.310 nan 0.000 0.477 111 K N 2.561 122.956 120.400 -0.009 0.000 2.374 111 K HA 0.332 4.652 4.320 0.000 0.000 0.196 111 K C -0.048 176.547 176.600 -0.008 0.000 1.023 111 K CA 0.146 56.430 56.287 -0.005 0.000 1.103 111 K CB -0.007 32.493 32.500 -0.000 0.000 0.848 111 K HN 0.566 nan 8.250 nan 0.000 0.528 112 I N 1.625 122.184 120.570 -0.018 0.000 2.581 112 I HA 0.093 4.263 4.170 0.000 0.000 0.288 112 I C 0.535 176.639 176.117 -0.022 0.000 1.047 112 I CA -0.754 60.533 61.300 -0.021 0.000 1.374 112 I CB 0.994 38.971 38.000 -0.037 0.000 1.423 112 I HN 0.002 nan 8.210 nan 0.000 0.549 113 A N 4.114 126.924 122.820 -0.016 0.000 2.511 113 A HA 0.145 4.465 4.320 0.000 0.000 0.242 113 A C 1.320 178.891 177.584 -0.022 0.000 1.069 113 A CA -0.099 51.930 52.037 -0.013 0.000 0.763 113 A CB -0.017 18.978 19.000 -0.008 0.000 1.001 113 A HN 0.907 nan 8.150 nan 0.000 0.498 114 T N 2.267 116.810 114.554 -0.018 0.000 2.607 114 T HA -0.185 4.165 4.350 0.000 0.000 0.267 114 T C 1.938 176.623 174.700 -0.026 0.000 1.049 114 T CA 2.411 64.497 62.100 -0.023 0.000 1.162 114 T CB -0.571 68.289 68.868 -0.014 0.000 0.863 114 T HN 0.778 nan 8.240 nan 0.000 0.424 115 T N 1.663 116.206 114.554 -0.017 0.000 2.720 115 T HA -0.161 4.189 4.350 0.000 0.000 0.268 115 T C 2.086 176.775 174.700 -0.018 0.000 1.037 115 T CA 1.516 63.607 62.100 -0.015 0.000 1.144 115 T CB -0.348 68.516 68.868 -0.007 0.000 0.864 115 T HN 0.463 nan 8.240 nan 0.000 0.444 116 Q N 0.044 119.833 119.800 -0.019 0.000 2.050 116 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 116 Q C 2.321 178.296 176.000 -0.041 0.000 0.980 116 Q CA 1.226 57.018 55.803 -0.019 0.000 0.840 116 Q CB -0.251 28.479 28.738 -0.014 0.000 0.898 116 Q HN 0.384 nan 8.270 nan 0.000 0.424 117 L N 0.324 121.509 121.223 -0.063 0.000 2.083 117 L HA -0.143 4.197 4.340 0.000 0.000 0.209 117 L C 2.173 178.966 176.870 -0.129 0.000 1.083 117 L CA 1.679 56.446 54.840 -0.122 0.000 0.752 117 L CB -0.329 41.654 42.059 -0.127 0.000 0.899 117 L HN 0.330 nan 8.230 nan 0.000 0.433 118 M N -1.652 117.903 119.600 -0.076 0.000 2.149 118 M HA -0.221 4.259 4.480 0.000 0.000 0.261 118 M C 2.494 178.774 176.300 -0.033 0.000 1.064 118 M CA 1.911 57.178 55.300 -0.054 0.000 1.102 118 M CB -0.458 32.124 32.600 -0.030 0.000 1.369 118 M HN 0.433 nan 8.290 nan 0.000 0.408 119 S N 0.311 115.998 115.700 -0.021 0.000 2.355 119 S HA -0.108 4.362 4.470 0.000 0.000 0.222 119 S C 1.888 176.505 174.600 0.028 0.000 1.031 119 S CA 1.176 59.381 58.200 0.008 0.000 0.993 119 S CB -0.061 63.146 63.200 0.012 0.000 0.859 119 S HN 0.415 nan 8.310 nan 0.000 0.453 120 R N 0.439 120.938 120.500 -0.000 0.000 2.081 120 R HA 0.012 4.352 4.340 0.000 0.000 0.235 120 R C 2.392 178.742 176.300 0.084 0.000 1.131 120 R CA 1.591 57.722 56.100 0.052 0.000 0.960 120 R CB -0.618 29.672 30.300 -0.018 0.000 0.856 120 R HN 0.410 nan 8.270 nan 0.000 0.436 121 L N 0.018 121.177 121.223 -0.107 0.000 2.083 121 L HA -0.175 4.165 4.340 0.000 0.000 0.209 121 L C 2.385 179.361 176.870 0.176 0.000 1.083 121 L CA 1.345 56.175 54.840 -0.018 0.000 0.752 121 L CB -0.714 41.280 42.059 -0.108 0.000 0.899 121 L HN 0.229 nan 8.230 nan 0.000 0.433 122 T N -0.998 113.617 114.554 0.101 0.000 2.684 122 T HA -0.192 4.158 4.350 0.000 0.000 0.267 122 T C 1.910 176.695 174.700 0.142 0.000 1.036 122 T CA 2.016 64.177 62.100 0.100 0.000 1.148 122 T CB -0.253 68.650 68.868 0.059 0.000 0.863 122 T HN 0.367 nan 8.240 nan 0.000 0.436 123 T N 1.733 116.390 114.554 0.171 0.000 2.720 123 T HA -0.074 4.276 4.350 0.000 0.000 0.268 123 T C 1.544 176.396 174.700 0.254 0.000 1.037 123 T CA 1.111 63.319 62.100 0.181 0.000 1.144 123 T CB -0.498 68.471 68.868 0.169 0.000 0.864 123 T HN 0.343 nan 8.240 nan 0.000 0.444 124 F N 1.765 121.828 119.950 0.188 0.000 2.102 124 F HA 0.005 4.532 4.527 0.000 0.000 0.298 124 F C 1.922 177.833 175.800 0.184 0.000 1.105 124 F CA 1.049 59.171 58.000 0.204 0.000 1.239 124 F CB -0.593 38.624 39.000 0.361 0.000 0.991 124 F HN 0.051 nan 8.300 nan 0.000 0.474 125 L N 0.011 121.302 121.223 0.114 0.000 2.017 125 L HA -0.203 4.137 4.340 0.000 0.000 0.208 125 L C 2.371 179.209 176.870 -0.053 0.000 1.073 125 L CA 1.725 56.539 54.840 -0.042 0.000 0.745 125 L CB -0.916 41.178 42.059 0.060 0.000 0.894 125 L HN 0.153 nan 8.230 nan 0.000 0.432 126 E N -0.920 119.293 120.200 0.022 0.000 2.204 126 E HA -0.266 4.084 4.350 0.000 0.000 0.195 126 E C 1.942 178.544 176.600 0.004 0.000 0.990 126 E CA 1.270 57.679 56.400 0.014 0.000 0.821 126 E CB -0.127 29.599 29.700 0.044 0.000 0.750 126 E HN 0.554 nan 8.360 nan 0.000 0.477 127 H N 0.891 119.913 119.070 -0.081 0.000 2.343 127 H HA -0.012 4.544 4.556 0.000 0.000 0.303 127 H C 1.962 177.195 175.328 -0.158 0.000 1.068 127 H CA 1.243 57.235 56.048 -0.092 0.000 1.359 127 H CB 0.349 30.073 29.762 -0.063 0.000 1.402 127 H HN -0.058 nan 8.280 nan 0.000 0.515 128 E N 0.477 120.530 120.200 -0.244 0.000 2.106 128 E HA -0.062 4.288 4.350 0.000 0.000 0.192 128 E C 1.784 178.245 176.600 -0.231 0.000 0.984 128 E CA 0.783 56.989 56.400 -0.323 0.000 0.806 128 E CB 0.069 29.447 29.700 -0.536 0.000 0.750 128 E HN 0.540 nan 8.360 nan 0.000 0.458 129 L N 0.685 121.801 121.223 -0.178 0.000 2.653 129 L HA 0.260 4.600 4.340 0.000 0.000 0.231 129 L C 0.805 177.614 176.870 -0.103 0.000 1.153 129 L CA -0.517 54.251 54.840 -0.119 0.000 0.933 129 L CB 0.022 42.030 42.059 -0.084 0.000 1.175 129 L HN -0.144 nan 8.230 nan 0.000 0.473 130 A N 0.991 123.732 122.820 -0.131 0.000 2.483 130 A HA 0.122 4.442 4.320 0.000 0.000 0.238 130 A C 0.620 178.149 177.584 -0.092 0.000 1.070 130 A CA -0.093 51.879 52.037 -0.108 0.000 0.770 130 A CB 0.108 19.023 19.000 -0.142 0.000 1.008 130 A HN 0.406 nan 8.150 nan 0.000 0.497 131 R N 0.462 120.922 120.500 -0.066 0.000 2.570 131 R HA 0.279 4.619 4.340 0.000 0.000 0.277 131 R C 0.038 176.303 176.300 -0.058 0.000 1.039 131 R CA 1.007 57.075 56.100 -0.052 0.000 1.065 131 R CB 0.206 30.484 30.300 -0.038 0.000 0.964 131 R HN 0.899 nan 8.270 nan 0.000 0.428 132 T N -0.048 114.475 114.554 -0.052 0.000 2.916 132 T HA 0.554 4.904 4.350 0.000 0.000 0.292 132 T C -0.380 174.300 174.700 -0.033 0.000 1.055 132 T CA -0.688 61.382 62.100 -0.050 0.000 1.009 132 T CB 2.188 71.020 68.868 -0.060 0.000 1.118 132 T HN 0.567 nan 8.240 nan 0.000 0.497 133 T N -0.033 114.505 114.554 -0.028 0.000 2.711 133 T HA 0.750 5.100 4.350 0.000 0.000 0.302 133 T C -1.576 173.119 174.700 -0.009 0.000 1.373 133 T CA -0.211 61.880 62.100 -0.015 0.000 1.000 133 T CB 1.343 70.205 68.868 -0.010 0.000 1.483 133 T HN 1.449 nan 8.240 nan 0.000 0.499 134 S N 0.784 116.488 115.700 0.006 0.000 2.569 134 S HA 0.902 5.372 4.470 0.000 0.000 0.280 134 S C -1.600 173.027 174.600 0.046 0.000 1.111 134 S CA -0.744 57.465 58.200 0.015 0.000 0.887 134 S CB 1.371 64.582 63.200 0.018 0.000 1.095 134 S HN 0.716 nan 8.310 nan 0.000 0.476 135 L N 1.148 122.403 121.223 0.053 0.000 2.469 135 L HA 0.525 4.865 4.340 0.000 0.000 0.256 135 L C -1.355 175.585 176.870 0.116 0.000 1.006 135 L CA -0.913 53.989 54.840 0.102 0.000 0.832 135 L CB 2.278 44.371 42.059 0.057 0.000 1.421 135 L HN 0.757 nan 8.230 nan 0.000 0.410 136 H N 0.144 119.215 119.070 0.002 0.000 2.502 136 H HA 0.787 5.343 4.556 0.000 0.000 0.327 136 H C 0.254 175.585 175.328 0.005 0.000 1.099 136 H CA 0.423 56.473 56.048 0.002 0.000 1.323 136 H CB 1.708 31.472 29.762 0.004 0.000 1.450 136 H HN 0.774 nan 8.280 nan 0.000 0.502 137 G N 0.592 109.411 108.800 0.031 0.000 2.327 137 G HA2 0.309 4.269 3.960 0.000 0.000 0.291 137 G HA3 0.309 4.269 3.960 0.000 0.000 0.291 137 G C -1.915 172.973 174.900 -0.021 0.000 1.290 137 G CA -0.576 44.535 45.100 0.019 0.000 0.857 137 G HN 0.546 nan 8.290 nan 0.000 0.520 138 V N 0.384 120.285 119.914 -0.021 0.000 2.531 138 V HA 0.668 4.788 4.120 0.000 0.000 0.301 138 V C -0.781 175.293 176.094 -0.033 0.000 1.034 138 V CA -0.685 61.597 62.300 -0.030 0.000 0.865 138 V CB 1.492 33.297 31.823 -0.030 0.000 0.995 138 V HN 0.881 nan 8.190 nan 0.000 0.424 139 L N 7.451 128.655 121.223 -0.031 0.000 2.287 139 L HA 0.850 5.190 4.340 0.000 0.000 0.287 139 L C -0.317 176.533 176.870 -0.033 0.000 1.022 139 L CA -0.023 54.797 54.840 -0.033 0.000 0.814 139 L CB 1.494 43.538 42.059 -0.025 0.000 1.217 139 L HN 0.617 nan 8.230 nan 0.000 0.420 140 V N 1.190 121.075 119.914 -0.049 0.000 3.040 140 V HA 0.692 4.812 4.120 0.000 0.000 0.312 140 V C -1.146 174.910 176.094 -0.063 0.000 1.115 140 V CA -0.803 61.465 62.300 -0.052 0.000 0.998 140 V CB 2.019 33.798 31.823 -0.072 0.000 1.042 140 V HN 0.752 nan 8.190 nan 0.000 0.433 141 D N 1.715 122.088 120.400 -0.045 0.000 2.392 141 D HA 0.566 5.206 4.640 0.000 0.000 0.228 141 D C -0.873 175.386 176.300 -0.069 0.000 1.074 141 D CA -0.158 53.819 54.000 -0.038 0.000 0.838 141 D CB 1.548 42.349 40.800 0.001 0.000 1.067 141 D HN 0.586 nan 8.370 nan 0.000 0.511 142 V N 6.017 125.839 119.914 -0.153 0.000 2.350 142 V HA 0.199 4.319 4.120 0.000 0.000 0.285 142 V C -0.532 175.472 176.094 -0.150 0.000 1.014 142 V CA -0.743 61.321 62.300 -0.392 0.000 0.831 142 V CB 0.431 31.909 31.823 -0.574 0.000 1.000 142 V HN 0.633 nan 8.190 nan 0.000 0.433 143 Y N 3.423 123.777 120.300 0.090 0.000 3.491 143 Y HA -0.239 4.311 4.550 0.000 0.000 0.215 143 Y C 1.628 177.566 175.900 0.063 0.000 1.219 143 Y CA 1.371 59.527 58.100 0.093 0.000 1.485 143 Y CB -1.741 36.761 38.460 0.069 0.000 1.450 143 Y HN 1.142 nan 8.280 nan 0.000 0.603 144 G N -2.373 106.525 108.800 0.163 0.000 2.179 144 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 144 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 144 G C -0.051 174.903 174.900 0.090 0.000 0.977 144 G CA -0.023 45.145 45.100 0.114 0.000 0.641 144 G HN 0.679 nan 8.290 nan 0.000 0.533 145 V N 1.227 121.186 119.914 0.075 0.000 2.407 145 V HA 0.668 4.788 4.120 0.000 0.000 0.278 145 V C 1.169 177.232 176.094 -0.052 0.000 1.037 145 V CA -0.100 62.213 62.300 0.021 0.000 0.900 145 V CB 1.524 33.358 31.823 0.019 0.000 0.983 145 V HN 0.744 nan 8.190 nan 0.000 0.459 146 G N 4.271 113.032 108.800 -0.066 0.000 2.396 146 G HA2 0.421 4.381 3.960 0.000 0.000 0.292 146 G HA3 0.421 4.381 3.960 0.000 0.000 0.292 146 G C -0.461 174.369 174.900 -0.117 0.000 1.106 146 G CA -0.086 44.971 45.100 -0.071 0.000 1.055 146 G HN 0.546 nan 8.290 nan 0.000 0.424 147 V N 4.824 124.672 119.914 -0.111 0.000 2.370 147 V HA 0.295 4.415 4.120 0.000 0.000 0.283 147 V C 0.266 176.309 176.094 -0.084 0.000 1.023 147 V CA -0.839 61.389 62.300 -0.119 0.000 0.857 147 V CB 1.631 33.373 31.823 -0.133 0.000 0.985 147 V HN 0.618 nan 8.190 nan 0.000 0.443 148 L N 6.694 127.875 121.223 -0.070 0.000 2.265 148 L HA 0.563 4.903 4.340 0.000 0.000 0.289 148 L C -0.560 176.292 176.870 -0.030 0.000 1.033 148 L CA -0.347 54.468 54.840 -0.042 0.000 0.814 148 L CB 1.075 43.117 42.059 -0.028 0.000 1.203 148 L HN 0.570 nan 8.230 nan 0.000 0.423 149 I N 4.650 125.202 120.570 -0.031 0.000 2.325 149 I HA 0.257 4.427 4.170 0.000 0.000 0.291 149 I C 0.503 176.614 176.117 -0.010 0.000 1.019 149 I CA -0.124 61.158 61.300 -0.030 0.000 1.302 149 I CB 1.644 39.615 38.000 -0.048 0.000 1.401 149 I HN 0.577 nan 8.210 nan 0.000 0.485 150 T N 1.970 116.527 114.554 0.006 0.000 2.907 150 T HA 0.964 5.314 4.350 0.000 0.000 0.290 150 T C -0.177 174.438 174.700 -0.142 0.000 1.066 150 T CA -0.899 61.225 62.100 0.041 0.000 1.012 150 T CB 2.331 71.324 68.868 0.208 0.000 1.184 150 T HN 0.985 nan 8.240 nan 0.000 0.522 151 G N 0.208 108.931 108.800 -0.129 0.000 2.350 151 G HA2 0.366 4.326 3.960 0.000 0.000 0.304 151 G HA3 0.366 4.326 3.960 0.000 0.000 0.304 151 G C -1.792 173.063 174.900 -0.075 0.000 1.421 151 G CA -0.986 43.928 45.100 -0.310 0.000 0.934 151 G HN 0.786 nan 8.290 nan 0.000 0.632 152 D N 0.302 120.668 120.400 -0.057 0.000 2.378 152 D HA 0.358 4.998 4.640 0.000 0.000 0.238 152 D C 1.090 177.383 176.300 -0.013 0.000 1.180 152 D CA 0.475 54.470 54.000 -0.009 0.000 0.895 152 D CB 0.795 41.593 40.800 -0.003 0.000 1.192 152 D HN 0.338 nan 8.370 nan 0.000 0.438 153 S N -0.251 115.449 115.700 0.000 0.000 2.552 153 S HA 0.324 4.794 4.470 0.000 0.000 0.289 153 S C 1.426 176.023 174.600 -0.004 0.000 1.304 153 S CA 0.434 58.636 58.200 0.004 0.000 1.063 153 S CB 0.768 63.972 63.200 0.006 0.000 0.848 153 S HN 0.689 nan 8.310 nan 0.000 0.499 154 G N 2.041 110.839 108.800 -0.003 0.000 2.168 154 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 154 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 154 G C 0.662 175.553 174.900 -0.015 0.000 0.977 154 G CA 0.361 45.457 45.100 -0.006 0.000 0.659 154 G HN 0.674 nan 8.290 nan 0.000 0.533 155 I N 0.519 121.074 120.570 -0.026 0.000 2.546 155 I HA 0.381 4.551 4.170 0.000 0.000 0.255 155 I C 2.012 178.106 176.117 -0.037 0.000 1.163 155 I CA 2.108 63.384 61.300 -0.039 0.000 1.457 155 I CB 0.043 38.002 38.000 -0.068 0.000 1.092 155 I HN 1.341 nan 8.210 nan 0.000 0.434 156 G N 0.091 108.872 108.800 -0.031 0.000 2.157 156 G HA2 -0.199 3.761 3.960 0.000 0.000 0.118 156 G HA3 -0.199 3.761 3.960 0.000 0.000 0.118 156 G C 1.016 175.897 174.900 -0.031 0.000 1.032 156 G CA 0.233 45.317 45.100 -0.027 0.000 0.697 156 G HN 0.331 nan 8.290 nan 0.000 0.495 157 K N 0.426 120.806 120.400 -0.033 0.000 1.985 157 K HA -0.025 4.295 4.320 0.000 0.000 0.210 157 K C 2.597 179.181 176.600 -0.027 0.000 1.047 157 K CA 1.746 58.012 56.287 -0.035 0.000 0.932 157 K CB -0.254 32.228 32.500 -0.030 0.000 0.716 157 K HN 0.259 nan 8.250 nan 0.000 0.439 158 S N 1.203 116.893 115.700 -0.016 0.000 2.382 158 S HA -0.131 4.339 4.470 0.000 0.000 0.228 158 S C 1.819 176.415 174.600 -0.008 0.000 1.027 158 S CA 1.396 59.590 58.200 -0.009 0.000 0.991 158 S CB -0.160 63.040 63.200 -0.000 0.000 0.823 158 S HN 0.272 nan 8.310 nan 0.000 0.469 159 E N 0.795 120.990 120.200 -0.008 0.000 2.106 159 E HA -0.053 4.297 4.350 0.000 0.000 0.192 159 E C 2.237 178.827 176.600 -0.017 0.000 0.984 159 E CA 1.300 57.696 56.400 -0.006 0.000 0.806 159 E CB -0.500 29.197 29.700 -0.005 0.000 0.750 159 E HN 0.337 nan 8.360 nan 0.000 0.458 160 T N 0.295 114.834 114.554 -0.025 0.000 2.821 160 T HA -0.113 4.237 4.350 0.000 0.000 0.267 160 T C 1.914 176.589 174.700 -0.042 0.000 1.046 160 T CA 1.182 63.262 62.100 -0.035 0.000 1.139 160 T CB -0.292 68.551 68.868 -0.042 0.000 0.871 160 T HN 0.275 nan 8.240 nan 0.000 0.454 161 A N 1.278 124.073 122.820 -0.041 0.000 1.933 161 A HA 0.048 4.368 4.320 0.000 0.000 0.218 161 A C 2.281 179.832 177.584 -0.055 0.000 1.175 161 A CA 0.971 52.979 52.037 -0.048 0.000 0.628 161 A CB -0.836 18.142 19.000 -0.037 0.000 0.814 161 A HN 0.465 nan 8.150 nan 0.000 0.444 162 L N -0.558 120.641 121.223 -0.040 0.000 2.042 162 L HA -0.221 4.119 4.340 0.000 0.000 0.210 162 L C 2.592 179.405 176.870 -0.095 0.000 1.076 162 L CA 2.416 57.227 54.840 -0.049 0.000 0.749 162 L CB -0.384 41.678 42.059 0.006 0.000 0.893 162 L HN 0.686 nan 8.230 nan 0.000 0.432 163 E N -0.100 120.064 120.200 -0.060 0.000 2.106 163 E HA -0.234 4.116 4.350 0.000 0.000 0.192 163 E C 2.346 178.905 176.600 -0.069 0.000 0.984 163 E CA 0.921 57.285 56.400 -0.060 0.000 0.806 163 E CB -0.037 29.644 29.700 -0.032 0.000 0.750 163 E HN 0.529 nan 8.360 nan 0.000 0.458 164 L N 0.512 121.706 121.223 -0.048 0.000 2.093 164 L HA -0.166 4.174 4.340 0.000 0.000 0.208 164 L C 2.487 179.339 176.870 -0.029 0.000 1.085 164 L CA 0.861 55.719 54.840 0.030 0.000 0.755 164 L CB -0.285 41.761 42.059 -0.022 0.000 0.904 164 L HN 0.260 nan 8.230 nan 0.000 0.435 165 I N -0.166 120.310 120.570 -0.157 0.000 2.226 165 I HA -0.290 3.880 4.170 0.000 0.000 0.245 165 I C 2.582 178.408 176.117 -0.485 0.000 1.100 165 I CA 1.064 62.175 61.300 -0.315 0.000 1.374 165 I CB -0.160 37.599 38.000 -0.402 0.000 1.057 165 I HN 0.154 nan 8.210 nan 0.000 0.413 166 K N 1.320 121.448 120.400 -0.453 0.000 2.209 166 K HA -0.115 4.205 4.320 0.000 0.000 0.204 166 K C 1.882 178.339 176.600 -0.238 0.000 1.048 166 K CA 1.390 57.448 56.287 -0.382 0.000 0.940 166 K CB -0.088 32.292 32.500 -0.200 0.000 0.729 166 K HN 0.164 nan 8.250 nan 0.000 0.451 167 R N -1.400 118.974 120.500 -0.210 0.000 2.310 167 R HA 0.135 4.475 4.340 0.000 0.000 0.202 167 R C 0.521 176.576 176.300 -0.408 0.000 0.933 167 R CA 0.605 56.578 56.100 -0.212 0.000 1.054 167 R CB 0.362 30.602 30.300 -0.100 0.000 0.985 167 R HN 0.424 nan 8.270 nan 0.000 0.489 168 G N 0.427 108.981 108.800 -0.410 0.000 2.163 168 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 168 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 168 G C -0.079 174.525 174.900 -0.493 0.000 0.991 168 G CA -0.450 44.401 45.100 -0.414 0.000 0.653 168 G HN 0.331 nan 8.290 nan 0.000 0.518 169 H N 0.094 119.055 119.070 -0.181 0.000 2.499 169 H HA 0.620 5.176 4.556 0.000 0.000 0.352 169 H C 0.704 175.948 175.328 -0.141 0.000 1.237 169 H CA -0.161 55.780 56.048 -0.178 0.000 1.343 169 H CB 0.726 30.349 29.762 -0.230 0.000 1.578 169 H HN 0.289 nan 8.280 nan 0.000 0.577 170 R N 0.763 121.279 120.500 0.026 0.000 2.460 170 R HA 0.309 4.649 4.340 0.000 0.000 0.303 170 R C -0.562 175.733 176.300 -0.008 0.000 0.968 170 R CA -1.047 55.049 56.100 -0.007 0.000 0.889 170 R CB 1.599 31.900 30.300 0.003 0.000 1.123 170 R HN 0.209 nan 8.270 nan 0.000 0.455 171 L N 3.315 124.534 121.223 -0.006 0.000 2.305 171 L HA 0.182 4.522 4.340 0.000 0.000 0.281 171 L C 0.201 177.088 176.870 0.028 0.000 1.085 171 L CA 0.293 55.136 54.840 0.006 0.000 0.813 171 L CB 1.605 43.675 42.059 0.019 0.000 1.157 171 L HN 0.567 nan 8.230 nan 0.000 0.436 172 V N 4.066 123.991 119.914 0.019 0.000 2.690 172 V HA 0.566 4.686 4.120 0.000 0.000 0.240 172 V C 0.545 176.654 176.094 0.025 0.000 1.078 172 V CA 0.694 63.010 62.300 0.028 0.000 1.102 172 V CB 0.062 31.892 31.823 0.012 0.000 0.800 172 V HN 0.901 nan 8.190 nan 0.000 0.479 173 A N 0.122 122.945 122.820 0.006 0.000 2.540 173 A HA 0.627 4.947 4.320 0.000 0.000 0.297 173 A C -1.860 175.712 177.584 -0.019 0.000 1.056 173 A CA -0.373 51.659 52.037 -0.007 0.000 0.700 173 A CB 1.770 20.757 19.000 -0.021 0.000 1.280 173 A HN 0.241 nan 8.150 nan 0.000 0.398 174 D N 1.323 121.710 120.400 -0.021 0.000 2.252 174 D HA 0.524 5.164 4.640 0.000 0.000 0.245 174 D C 0.709 176.972 176.300 -0.061 0.000 1.009 174 D CA 1.021 55.003 54.000 -0.029 0.000 0.870 174 D CB 1.596 42.391 40.800 -0.009 0.000 1.251 174 D HN 0.687 nan 8.370 nan 0.000 0.460 175 D N 1.587 121.944 120.400 -0.072 0.000 4.137 175 D HA -0.278 4.362 4.640 0.000 0.000 0.214 175 D C -0.584 175.539 176.300 -0.296 0.000 1.236 175 D CA 1.856 55.778 54.000 -0.130 0.000 2.360 175 D CB -1.132 39.606 40.800 -0.104 0.000 1.205 175 D HN 0.526 nan 8.370 nan 0.000 0.406 176 N N -0.808 117.732 118.700 -0.268 0.000 2.354 176 N HA 0.497 5.237 4.740 0.000 0.000 0.287 176 N C -1.507 173.913 175.510 -0.150 0.000 1.016 176 N CA -0.606 52.254 53.050 -0.316 0.000 0.871 176 N CB 1.547 39.861 38.487 -0.288 0.000 1.299 176 N HN 0.020 nan 8.380 nan 0.000 0.482 177 V N 2.657 122.506 119.914 -0.109 0.000 2.409 177 V HA 0.286 4.406 4.120 0.000 0.000 0.291 177 V C -0.314 175.755 176.094 -0.041 0.000 1.020 177 V CA -0.780 61.485 62.300 -0.058 0.000 0.848 177 V CB 1.422 33.221 31.823 -0.039 0.000 0.990 177 V HN 0.655 nan 8.190 nan 0.000 0.430 178 E N 5.086 125.264 120.200 -0.037 0.000 2.194 178 E HA 0.540 4.890 4.350 0.000 0.000 0.284 178 E C -0.956 175.625 176.600 -0.030 0.000 1.035 178 E CA -0.202 56.178 56.400 -0.033 0.000 0.836 178 E CB 1.742 31.420 29.700 -0.036 0.000 1.070 178 E HN 0.533 nan 8.360 nan 0.000 0.401 179 I N 3.356 123.908 120.570 -0.030 0.000 2.530 179 I HA 0.388 4.558 4.170 0.000 0.000 0.297 179 I C -0.089 176.001 176.117 -0.045 0.000 1.011 179 I CA -0.921 60.361 61.300 -0.030 0.000 1.107 179 I CB 1.617 39.606 38.000 -0.020 0.000 1.285 179 I HN 0.421 nan 8.210 nan 0.000 0.436 180 R N 3.916 124.382 120.500 -0.056 0.000 2.686 180 R HA 0.575 4.915 4.340 0.000 0.000 0.286 180 R C -1.141 175.125 176.300 -0.056 0.000 0.969 180 R CA -0.831 55.221 56.100 -0.081 0.000 0.898 180 R CB 2.189 32.397 30.300 -0.154 0.000 1.183 180 R HN 0.553 nan 8.270 nan 0.000 0.456 181 E N 4.161 124.332 120.200 -0.049 0.000 2.113 181 E HA 0.133 4.483 4.350 0.000 0.000 0.273 181 E C 0.581 177.164 176.600 -0.029 0.000 0.924 181 E CA -0.772 55.611 56.400 -0.028 0.000 0.764 181 E CB 0.942 30.629 29.700 -0.022 0.000 1.104 181 E HN 0.626 nan 8.360 nan 0.000 0.406 182 I N 2.400 122.964 120.570 -0.010 0.000 2.110 182 I HA -0.170 4.000 4.170 0.000 0.000 0.236 182 I C 1.294 177.412 176.117 0.003 0.000 1.068 182 I CA 1.176 62.477 61.300 0.002 0.000 1.333 182 I CB -0.975 37.046 38.000 0.035 0.000 1.054 182 I HN 0.483 nan 8.210 nan 0.000 0.402 183 S N -0.624 115.081 115.700 0.008 0.000 2.694 183 S HA 0.338 4.808 4.470 0.000 0.000 0.232 183 S C 0.202 174.805 174.600 0.005 0.000 1.017 183 S CA -0.712 57.492 58.200 0.006 0.000 1.139 183 S CB 0.392 63.600 63.200 0.013 0.000 1.247 183 S HN 0.300 nan 8.310 nan 0.000 0.452 184 K N 1.624 122.024 120.400 0.000 0.000 3.088 184 K HA -0.194 4.126 4.320 0.000 0.000 0.273 184 K C -0.000 176.603 176.600 0.006 0.000 1.111 184 K CA 1.513 57.800 56.287 0.001 0.000 0.803 184 K CB -1.430 31.070 32.500 -0.001 0.000 1.226 184 K HN 0.867 nan 8.250 nan 0.000 0.485 185 D N -1.270 119.136 120.400 0.010 0.000 2.489 185 D HA -0.006 4.634 4.640 0.000 0.000 0.343 185 D C -0.301 176.012 176.300 0.021 0.000 1.295 185 D CA -0.196 53.813 54.000 0.016 0.000 0.908 185 D CB 0.327 41.137 40.800 0.018 0.000 1.382 185 D HN 0.315 nan 8.370 nan 0.000 0.468 186 E N 1.152 121.363 120.200 0.019 0.000 2.265 186 E HA 0.488 4.838 4.350 0.000 0.000 0.262 186 E C -1.393 175.217 176.600 0.017 0.000 0.889 186 E CA -0.577 55.838 56.400 0.025 0.000 0.789 186 E CB 1.812 31.532 29.700 0.034 0.000 1.221 186 E HN 0.080 nan 8.360 nan 0.000 0.414 187 L N 5.880 127.111 121.223 0.015 0.000 2.313 187 L HA 0.581 4.921 4.340 0.000 0.000 0.283 187 L C -0.419 176.458 176.870 0.012 0.000 1.013 187 L CA -0.727 54.116 54.840 0.006 0.000 0.816 187 L CB 1.441 43.499 42.059 -0.002 0.000 1.236 187 L HN 0.504 nan 8.230 nan 0.000 0.419 188 I N 2.128 122.705 120.570 0.011 0.000 2.465 188 I HA 0.584 4.754 4.170 0.000 0.000 0.291 188 I C 0.312 176.435 176.117 0.009 0.000 1.014 188 I CA -0.415 60.901 61.300 0.027 0.000 1.093 188 I CB 2.116 40.159 38.000 0.071 0.000 1.267 188 I HN 0.634 nan 8.210 nan 0.000 0.431 189 G N 4.984 113.790 108.800 0.010 0.000 2.473 189 G HA2 0.891 4.851 3.960 0.000 0.000 0.321 189 G HA3 0.891 4.851 3.960 0.000 0.000 0.321 189 G C -1.129 173.775 174.900 0.007 0.000 1.200 189 G CA -0.634 44.465 45.100 -0.001 0.000 0.963 189 G HN 0.765 nan 8.290 nan 0.000 0.483 190 R N -1.002 119.496 120.500 -0.004 0.000 2.716 190 R HA 0.744 5.084 4.340 0.000 0.000 0.271 190 R C -0.799 175.492 176.300 -0.016 0.000 1.028 190 R CA -0.880 55.220 56.100 0.000 0.000 0.883 190 R CB 0.975 31.281 30.300 0.010 0.000 1.250 190 R HN 0.879 nan 8.270 nan 0.000 0.465 191 A N 1.514 124.323 122.820 -0.017 0.000 2.302 191 A HA 0.613 4.933 4.320 0.000 0.000 0.285 191 A C -2.281 175.280 177.584 -0.039 0.000 1.105 191 A CA -1.802 50.217 52.037 -0.031 0.000 0.816 191 A CB 0.120 19.104 19.000 -0.026 0.000 1.067 191 A HN 0.543 nan 8.150 nan 0.000 0.489 192 P HA 0.110 nan 4.420 nan 0.000 0.268 192 P C 0.537 177.808 177.300 -0.049 0.000 1.205 192 P CA -0.136 62.938 63.100 -0.043 0.000 0.771 192 P CB 0.677 32.351 31.700 -0.043 0.000 0.858 193 K N 3.224 123.595 120.400 -0.047 0.000 2.089 193 K HA -0.191 4.129 4.320 0.000 0.000 0.210 193 K C 1.580 178.142 176.600 -0.063 0.000 1.048 193 K CA 1.645 57.896 56.287 -0.060 0.000 0.926 193 K CB -1.270 31.202 32.500 -0.046 0.000 0.714 193 K HN 0.264 nan 8.250 nan 0.000 0.448 194 L N 0.655 121.851 121.223 -0.045 0.000 2.261 194 L HA -0.036 4.304 4.340 0.000 0.000 0.216 194 L C 1.449 178.296 176.870 -0.039 0.000 1.114 194 L CA 1.630 56.448 54.840 -0.038 0.000 0.777 194 L CB -0.197 41.846 42.059 -0.027 0.000 0.910 194 L HN 0.461 nan 8.230 nan 0.000 0.440 195 I N -3.909 116.634 120.570 -0.045 0.000 3.833 195 I HA 0.271 4.441 4.170 0.000 0.000 0.328 195 I C 0.377 176.469 176.117 -0.042 0.000 1.554 195 I CA -0.549 60.730 61.300 -0.035 0.000 1.116 195 I CB -0.252 37.730 38.000 -0.029 0.000 1.182 195 I HN 0.036 nan 8.210 nan 0.000 0.459 196 E N 2.340 122.483 120.200 -0.095 0.000 2.415 196 E HA -0.045 4.305 4.350 0.000 0.000 0.263 196 E C 0.067 176.590 176.600 -0.129 0.000 0.995 196 E CA 0.565 56.859 56.400 -0.177 0.000 0.915 196 E CB 0.037 29.532 29.700 -0.341 0.000 0.951 196 E HN 0.623 nan 8.360 nan 0.000 0.449 197 H N 0.563 119.639 119.070 0.010 0.000 3.642 197 H HA -0.195 4.361 4.556 0.000 0.000 0.185 197 H C -0.350 174.993 175.328 0.025 0.000 0.992 197 H CA 0.417 56.477 56.048 0.021 0.000 1.216 197 H CB -1.185 28.589 29.762 0.020 0.000 1.055 197 H HN 0.392 nan 8.280 nan 0.000 0.351 198 L N 1.248 122.542 121.223 0.118 0.000 2.343 198 L HA 0.557 4.897 4.340 0.000 0.000 0.275 198 L C -0.183 176.720 176.870 0.056 0.000 1.056 198 L CA -0.781 54.103 54.840 0.073 0.000 0.804 198 L CB 1.665 43.746 42.059 0.038 0.000 1.203 198 L HN -0.009 nan 8.230 nan 0.000 0.440 199 L N 2.528 123.783 121.223 0.054 0.000 2.438 199 L HA 0.435 4.775 4.340 0.000 0.000 0.270 199 L C -0.796 176.095 176.870 0.035 0.000 0.972 199 L CA -0.034 54.832 54.840 0.043 0.000 0.831 199 L CB 2.077 44.173 42.059 0.062 0.000 1.273 199 L HN 0.597 nan 8.230 nan 0.000 0.405 200 E N 4.622 124.835 120.200 0.022 0.000 2.183 200 E HA 0.668 5.018 4.350 0.000 0.000 0.271 200 E C -1.494 175.116 176.600 0.018 0.000 0.919 200 E CA -0.574 55.837 56.400 0.019 0.000 0.781 200 E CB 1.505 31.212 29.700 0.013 0.000 1.140 200 E HN 0.643 nan 8.360 nan 0.000 0.402 201 I N 3.785 124.366 120.570 0.019 0.000 2.569 201 I HA 0.325 4.495 4.170 0.000 0.000 0.290 201 I C -0.243 175.882 176.117 0.014 0.000 1.088 201 I CA -1.091 60.219 61.300 0.017 0.000 1.047 201 I CB 1.634 39.647 38.000 0.021 0.000 1.237 201 I HN 0.408 nan 8.210 nan 0.000 0.421 202 R N 3.452 123.959 120.500 0.011 0.000 2.619 202 R HA 0.108 4.448 4.340 0.000 0.000 0.268 202 R C 1.206 177.511 176.300 0.009 0.000 0.990 202 R CA 1.113 57.218 56.100 0.009 0.000 1.092 202 R CB -0.431 29.873 30.300 0.007 0.000 0.935 202 R HN 1.043 nan 8.270 nan 0.000 0.415 203 G N 1.670 110.474 108.800 0.008 0.000 2.708 203 G HA2 -0.365 3.595 3.960 0.000 0.000 0.229 203 G HA3 -0.365 3.595 3.960 0.000 0.000 0.229 203 G C 0.905 175.810 174.900 0.007 0.000 1.236 203 G CA 0.397 45.501 45.100 0.007 0.000 0.749 203 G HN 0.518 nan 8.290 nan 0.000 0.515 204 L N 1.080 122.309 121.223 0.010 0.000 2.095 204 L HA 0.441 4.781 4.340 0.000 0.000 0.204 204 L C 1.835 178.710 176.870 0.009 0.000 1.080 204 L CA 2.096 56.943 54.840 0.011 0.000 0.759 204 L CB -0.402 41.668 42.059 0.017 0.000 0.914 204 L HN 1.652 nan 8.230 nan 0.000 0.439 205 G N -0.086 108.721 108.800 0.011 0.000 2.500 205 G HA2 -0.248 3.712 3.960 0.000 0.000 0.209 205 G HA3 -0.248 3.712 3.960 0.000 0.000 0.209 205 G C -0.767 174.141 174.900 0.013 0.000 1.283 205 G CA -0.151 44.955 45.100 0.010 0.000 0.960 205 G HN 0.189 nan 8.290 nan 0.000 0.528 206 I N 1.637 122.214 120.570 0.012 0.000 2.365 206 I HA 0.678 4.848 4.170 0.000 0.000 0.291 206 I C 0.783 176.910 176.117 0.016 0.000 1.004 206 I CA -1.073 60.236 61.300 0.016 0.000 1.311 206 I CB 0.361 38.369 38.000 0.013 0.000 1.401 206 I HN 0.728 nan 8.210 nan 0.000 0.491 207 I N 4.702 125.288 120.570 0.026 0.000 2.892 207 I HA 0.527 4.697 4.170 0.000 0.000 0.306 207 I C -1.093 175.046 176.117 0.037 0.000 1.078 207 I CA -0.937 60.376 61.300 0.022 0.000 1.032 207 I CB 1.985 40.002 38.000 0.028 0.000 1.229 207 I HN 0.471 nan 8.210 nan 0.000 0.435 208 N N 3.277 121.989 118.700 0.020 0.000 2.469 208 N HA 0.216 4.956 4.740 0.000 0.000 0.253 208 N C 0.714 176.245 175.510 0.034 0.000 0.970 208 N CA -0.438 52.638 53.050 0.044 0.000 0.940 208 N CB 2.091 40.597 38.487 0.033 0.000 1.128 208 N HN 0.760 nan 8.380 nan 0.000 0.503 209 V N 2.677 122.653 119.914 0.104 0.000 2.515 209 V HA -0.132 3.988 4.120 0.000 0.000 0.250 209 V C 2.274 178.430 176.094 0.103 0.000 1.058 209 V CA 0.941 63.363 62.300 0.202 0.000 1.064 209 V CB -0.566 31.396 31.823 0.232 0.000 0.675 209 V HN 0.535 nan 8.190 nan 0.000 0.461 210 M N 2.112 121.692 119.600 -0.035 0.000 2.099 210 M HA -0.107 4.373 4.480 0.000 0.000 0.262 210 M C 2.496 178.749 176.300 -0.078 0.000 1.067 210 M CA 2.740 57.960 55.300 -0.133 0.000 1.124 210 M CB -1.103 31.298 32.600 -0.332 0.000 1.353 210 M HN 0.820 nan 8.290 nan 0.000 0.410 211 T N -1.423 113.091 114.554 -0.068 0.000 2.777 211 T HA -0.108 4.242 4.350 0.000 0.000 0.266 211 T C 2.018 176.624 174.700 -0.157 0.000 1.040 211 T CA 1.137 63.187 62.100 -0.084 0.000 1.141 211 T CB -0.678 68.152 68.868 -0.063 0.000 0.868 211 T HN 0.389 nan 8.240 nan 0.000 0.444 212 L N -1.190 119.875 121.223 -0.264 0.000 2.109 212 L HA 0.196 4.536 4.340 0.000 0.000 0.207 212 L C 1.956 178.401 176.870 -0.709 0.000 1.086 212 L CA 1.191 55.690 54.840 -0.568 0.000 0.760 212 L CB -0.190 41.327 42.059 -0.903 0.000 0.910 212 L HN 0.245 nan 8.230 nan 0.000 0.437 213 F N -0.986 118.940 119.950 -0.042 0.000 2.706 213 F HA 0.431 4.958 4.527 0.000 0.000 0.308 213 F C 1.246 177.014 175.800 -0.053 0.000 1.095 213 F CA 0.204 58.176 58.000 -0.045 0.000 1.244 213 F CB 0.061 39.033 39.000 -0.046 0.000 1.063 213 F HN 0.045 nan 8.300 nan 0.000 0.582 214 G N 0.727 109.560 108.800 0.056 0.000 2.710 214 G HA2 0.037 3.997 3.960 0.000 0.000 0.668 214 G HA3 0.037 3.997 3.960 0.000 0.000 0.668 214 G C 0.779 175.675 174.900 -0.007 0.000 1.320 214 G CA -0.425 44.683 45.100 0.014 0.000 0.860 214 G HN 0.436 nan 8.290 nan 0.000 0.538 215 A N -0.593 122.212 122.820 -0.024 0.000 2.067 215 A HA 0.343 4.663 4.320 0.000 0.000 0.219 215 A C 2.627 180.196 177.584 -0.025 0.000 1.158 215 A CA 2.371 54.385 52.037 -0.039 0.000 0.661 215 A CB -0.616 18.370 19.000 -0.025 0.000 0.801 215 A HN 2.348 nan 8.150 nan 0.000 0.452 216 G N -0.429 108.366 108.800 -0.008 0.000 2.848 216 G HA2 0.103 4.063 3.960 0.000 0.000 0.208 216 G HA3 0.103 4.063 3.960 0.000 0.000 0.208 216 G C 1.288 176.175 174.900 -0.023 0.000 1.152 216 G CA 1.102 46.195 45.100 -0.012 0.000 0.789 216 G HN 0.803 nan 8.290 nan 0.000 0.531 217 S N -0.569 115.122 115.700 -0.015 0.000 2.539 217 S HA 0.411 4.881 4.470 0.000 0.000 0.221 217 S C 0.454 175.039 174.600 -0.025 0.000 0.987 217 S CA -0.417 57.767 58.200 -0.028 0.000 0.929 217 S CB -0.100 63.114 63.200 0.024 0.000 0.832 217 S HN 0.308 nan 8.310 nan 0.000 0.492 218 I N -1.407 119.143 120.570 -0.033 0.000 3.002 218 I HA 0.917 5.087 4.170 0.000 0.000 0.310 218 I C -1.140 174.987 176.117 0.016 0.000 1.087 218 I CA -1.627 59.663 61.300 -0.017 0.000 1.017 218 I CB 1.791 39.728 38.000 -0.106 0.000 1.226 218 I HN 0.030 nan 8.210 nan 0.000 0.443 219 L N 1.823 123.077 121.223 0.052 0.000 2.543 219 L HA 0.413 4.753 4.340 0.000 0.000 0.265 219 L C 0.850 177.764 176.870 0.073 0.000 0.945 219 L CA 0.145 55.016 54.840 0.052 0.000 0.869 219 L CB 1.892 43.971 42.059 0.033 0.000 1.294 219 L HN 0.892 nan 8.230 nan 0.000 0.405 220 T N 2.196 116.795 114.554 0.075 0.000 2.708 220 T HA -0.030 4.320 4.350 0.000 0.000 0.266 220 T C 0.329 175.058 174.700 0.048 0.000 1.037 220 T CA 1.955 64.096 62.100 0.068 0.000 1.146 220 T CB 0.016 68.919 68.868 0.058 0.000 0.865 220 T HN 0.769 nan 8.240 nan 0.000 0.435 221 E N -0.894 119.333 120.200 0.045 0.000 2.433 221 E HA 0.682 5.032 4.350 0.000 0.000 0.278 221 E C -1.430 175.193 176.600 0.038 0.000 0.976 221 E CA -1.246 55.181 56.400 0.045 0.000 0.793 221 E CB 1.765 31.507 29.700 0.069 0.000 1.311 221 E HN 0.003 nan 8.360 nan 0.000 0.460 222 K N 0.743 121.163 120.400 0.033 0.000 2.557 222 K HA 0.308 4.628 4.320 0.000 0.000 0.261 222 K C -1.733 174.880 176.600 0.022 0.000 0.932 222 K CA -0.647 55.655 56.287 0.025 0.000 0.829 222 K CB 2.036 34.543 32.500 0.012 0.000 1.358 222 K HN 0.576 nan 8.250 nan 0.000 0.430 223 R N 4.835 125.350 120.500 0.025 0.000 2.401 223 R HA 0.281 4.621 4.340 0.000 0.000 0.299 223 R C -0.385 175.914 176.300 -0.002 0.000 1.064 223 R CA -0.345 55.769 56.100 0.022 0.000 1.000 223 R CB 0.258 30.578 30.300 0.034 0.000 0.973 223 R HN 0.600 nan 8.270 nan 0.000 0.438 224 L N 5.600 126.816 121.223 -0.011 0.000 2.367 224 L HA 0.212 4.552 4.340 0.000 0.000 0.275 224 L C 1.120 177.956 176.870 -0.055 0.000 1.129 224 L CA -0.269 54.548 54.840 -0.039 0.000 0.839 224 L CB 0.868 42.907 42.059 -0.033 0.000 1.133 224 L HN 0.752 nan 8.230 nan 0.000 0.453 225 R N 2.215 122.639 120.500 -0.127 0.000 2.573 225 R HA 0.342 4.682 4.340 0.000 0.000 0.224 225 R C -0.756 175.309 176.300 -0.391 0.000 0.904 225 R CA -0.097 55.877 56.100 -0.209 0.000 0.995 225 R CB 0.725 30.873 30.300 -0.252 0.000 1.430 225 R HN 0.448 nan 8.270 nan 0.000 0.631 226 L N 1.439 122.454 121.223 -0.346 0.000 2.470 226 L HA 0.447 4.787 4.340 0.000 0.000 0.268 226 L C -1.173 175.605 176.870 -0.153 0.000 0.964 226 L CA -0.459 54.193 54.840 -0.313 0.000 0.839 226 L CB 1.963 43.756 42.059 -0.443 0.000 1.276 226 L HN 0.016 nan 8.230 nan 0.000 0.403 227 N N 5.905 124.552 118.700 -0.087 0.000 2.425 227 N HA 0.354 5.094 4.740 0.000 0.000 0.268 227 N C -1.327 174.177 175.510 -0.009 0.000 0.991 227 N CA -0.622 52.408 53.050 -0.034 0.000 0.931 227 N CB 0.911 39.393 38.487 -0.007 0.000 1.130 227 N HN 0.503 nan 8.380 nan 0.000 0.493 228 I N 3.623 124.189 120.570 -0.006 0.000 2.328 228 I HA 0.123 4.293 4.170 0.000 0.000 0.287 228 I C -0.195 175.947 176.117 0.041 0.000 1.012 228 I CA -0.541 60.763 61.300 0.006 0.000 1.195 228 I CB 0.441 38.422 38.000 -0.030 0.000 1.350 228 I HN 0.624 nan 8.210 nan 0.000 0.464 229 H N 6.942 125.999 119.070 -0.022 0.000 2.556 229 H HA 0.497 5.053 4.556 0.000 0.000 0.310 229 H C -0.802 174.518 175.328 -0.013 0.000 1.057 229 H CA -0.321 55.718 56.048 -0.015 0.000 1.264 229 H CB 0.858 30.614 29.762 -0.011 0.000 1.404 229 H HN 0.442 nan 8.280 nan 0.000 0.462 230 L N 4.772 125.750 121.223 -0.409 0.000 2.290 230 L HA 0.327 4.667 4.340 0.000 0.000 0.284 230 L C 0.314 176.984 176.870 -0.332 0.000 1.078 230 L CA -0.076 54.604 54.840 -0.266 0.000 0.815 230 L CB 0.920 42.866 42.059 -0.188 0.000 1.162 230 L HN 0.669 nan 8.230 nan 0.000 0.435 231 E N 2.939 123.060 120.200 -0.132 0.000 2.317 231 E HA 0.311 4.662 4.350 0.000 0.000 0.270 231 E C -0.925 175.659 176.600 -0.026 0.000 0.885 231 E CA -0.834 55.535 56.400 -0.051 0.000 0.760 231 E CB 1.882 31.616 29.700 0.057 0.000 1.227 231 E HN 0.536 nan 8.360 nan 0.000 0.434 247 E N 0.416 120.629 120.200 0.020 0.000 2.343 247 E HA 0.726 5.076 4.350 0.000 0.000 0.270 247 E C -0.819 175.789 176.600 0.014 0.000 0.895 247 E CA -0.867 55.540 56.400 0.011 0.000 0.767 247 E CB 2.386 32.090 29.700 0.006 0.000 1.248 247 E HN 0.521 nan 8.360 nan 0.000 0.440 248 T N -0.977 113.579 114.554 0.004 0.000 2.900 248 T HA 0.587 4.937 4.350 0.000 0.000 0.303 248 T C -1.263 173.430 174.700 -0.011 0.000 1.142 248 T CA -0.920 61.183 62.100 0.005 0.000 1.007 248 T CB 1.191 70.065 68.868 0.010 0.000 1.156 248 T HN 0.284 nan 8.240 nan 0.000 0.490 249 L N 1.401 122.617 121.223 -0.012 0.000 2.307 249 L HA 0.714 5.054 4.340 0.000 0.000 0.284 249 L C 0.028 176.890 176.870 -0.015 0.000 1.023 249 L CA -0.738 54.089 54.840 -0.022 0.000 0.810 249 L CB 1.406 43.453 42.059 -0.019 0.000 1.231 249 L HN 0.890 nan 8.230 nan 0.000 0.423 250 R N 5.639 126.128 120.500 -0.017 0.000 2.338 250 R HA 0.648 4.988 4.340 0.000 0.000 0.317 250 R C -1.507 174.787 176.300 -0.011 0.000 0.968 250 R CA -0.513 55.580 56.100 -0.012 0.000 0.849 250 R CB 0.768 31.061 30.300 -0.012 0.000 1.128 250 R HN 0.821 nan 8.270 nan 0.000 0.448 251 I N 7.207 127.772 120.570 -0.008 0.000 2.447 251 I HA 0.182 4.352 4.170 0.000 0.000 0.287 251 I C 0.680 176.792 176.117 -0.007 0.000 1.023 251 I CA -0.542 60.754 61.300 -0.007 0.000 1.083 251 I CB 1.581 39.577 38.000 -0.006 0.000 1.245 251 I HN 0.841 nan 8.210 nan 0.000 0.434 252 L N 4.328 125.546 121.223 -0.008 0.000 5.531 252 L HA -0.349 3.991 4.340 0.000 0.000 0.053 252 L C 0.264 177.129 176.870 -0.008 0.000 2.831 252 L CA 1.260 56.094 54.840 -0.009 0.000 1.552 252 L CB -0.683 41.369 42.059 -0.011 0.000 2.889 252 L HN 0.679 nan 8.230 nan 0.000 0.964 253 D N 0.074 120.470 120.400 -0.007 0.000 2.501 253 D HA 0.207 4.847 4.640 0.000 0.000 0.226 253 D C -0.284 176.015 176.300 -0.001 0.000 1.198 253 D CA 0.400 54.397 54.000 -0.005 0.000 0.830 253 D CB 0.595 41.392 40.800 -0.005 0.000 1.014 253 D HN 0.294 nan 8.370 nan 0.000 0.496 254 T N 0.429 114.982 114.554 -0.001 0.000 2.863 254 T HA 0.384 4.734 4.350 0.000 0.000 0.285 254 T C -0.072 174.629 174.700 0.003 0.000 1.009 254 T CA -0.616 61.486 62.100 0.003 0.000 0.989 254 T CB 2.632 71.502 68.868 0.004 0.000 1.004 254 T HN -0.131 nan 8.240 nan 0.000 0.455 255 E N 2.107 122.312 120.200 0.008 0.000 2.183 255 E HA 0.651 5.001 4.350 0.000 0.000 0.271 255 E C -0.492 176.118 176.600 0.016 0.000 0.919 255 E CA -0.787 55.618 56.400 0.009 0.000 0.781 255 E CB 1.874 31.580 29.700 0.011 0.000 1.140 255 E HN 0.604 nan 8.360 nan 0.000 0.402 256 I N -1.673 118.903 120.570 0.010 0.000 2.828 256 I HA 0.480 4.650 4.170 0.000 0.000 0.302 256 I C -0.103 176.024 176.117 0.016 0.000 1.101 256 I CA -0.984 60.323 61.300 0.012 0.000 1.031 256 I CB 2.050 40.038 38.000 -0.018 0.000 1.231 256 I HN 0.208 nan 8.210 nan 0.000 0.427 257 T N 3.543 118.123 114.554 0.043 0.000 2.933 257 T HA 0.067 4.417 4.350 0.000 0.000 0.306 257 T C -0.176 174.531 174.700 0.012 0.000 1.045 257 T CA 0.241 62.378 62.100 0.062 0.000 1.143 257 T CB 0.155 69.122 68.868 0.165 0.000 1.003 257 T HN 0.668 nan 8.240 nan 0.000 0.540 258 K N 1.760 122.173 120.400 0.022 0.000 2.426 258 K HA 0.493 4.813 4.320 0.000 0.000 0.251 258 K C -1.268 175.348 176.600 0.027 0.000 0.941 258 K CA -0.991 55.304 56.287 0.013 0.000 0.808 258 K CB 0.951 33.453 32.500 0.003 0.000 1.265 258 K HN 0.245 nan 8.250 nan 0.000 0.432 259 K N 2.372 122.790 120.400 0.031 0.000 2.507 259 K HA 0.270 4.590 4.320 0.000 0.000 0.251 259 K C -1.355 175.278 176.600 0.054 0.000 0.943 259 K CA -0.717 55.591 56.287 0.037 0.000 0.794 259 K CB 2.180 34.699 32.500 0.030 0.000 1.188 259 K HN 0.679 nan 8.250 nan 0.000 0.428 260 T N 3.757 118.346 114.554 0.059 0.000 2.733 260 T HA 0.420 4.770 4.350 0.000 0.000 0.294 260 T C 0.275 175.005 174.700 0.051 0.000 0.956 260 T CA -0.506 61.648 62.100 0.091 0.000 0.987 260 T CB 0.343 69.268 68.868 0.095 0.000 0.920 260 T HN 0.211 nan 8.240 nan 0.000 0.470 261 I N 6.068 126.658 120.570 0.033 0.000 2.330 261 I HA 0.340 4.510 4.170 0.000 0.000 0.289 261 I C -2.365 173.749 176.117 -0.005 0.000 1.001 261 I CA -3.521 57.783 61.300 0.006 0.000 1.193 261 I CB 0.980 38.975 38.000 -0.009 0.000 1.345 261 I HN 0.263 nan 8.210 nan 0.000 0.461 262 P HA 0.144 nan 4.420 nan 0.000 0.271 262 P C -0.446 176.845 177.300 -0.015 0.000 1.216 262 P CA -0.106 62.991 63.100 -0.004 0.000 0.771 262 P CB 0.835 32.535 31.700 0.001 0.000 0.864 263 V N 5.691 125.592 119.914 -0.020 0.000 2.370 263 V HA 0.539 4.659 4.120 0.000 0.000 0.283 263 V C 0.452 176.537 176.094 -0.016 0.000 1.023 263 V CA -0.067 62.219 62.300 -0.023 0.000 0.857 263 V CB 0.696 32.498 31.823 -0.035 0.000 0.985 263 V HN 0.561 nan 8.190 nan 0.000 0.443 264 R N 3.584 124.076 120.500 -0.013 0.000 2.728 264 R HA 0.479 4.819 4.340 0.000 0.000 0.274 264 R C -2.890 173.405 176.300 -0.008 0.000 1.030 264 R CA -1.472 54.623 56.100 -0.009 0.000 0.876 264 R CB 2.449 32.745 30.300 -0.007 0.000 1.259 264 R HN 0.422 nan 8.270 nan 0.000 0.468 265 P HA 0.161 nan 4.420 nan 0.000 0.274 265 P C 0.023 177.320 177.300 -0.005 0.000 1.260 265 P CA 0.449 63.546 63.100 -0.005 0.000 0.793 265 P CB 0.505 32.203 31.700 -0.004 0.000 1.048 266 G N -0.773 108.025 108.800 -0.004 0.000 2.143 266 G HA2 -0.197 3.763 3.960 0.000 0.000 0.249 266 G HA3 -0.197 3.763 3.960 0.000 0.000 0.249 266 G C 0.008 174.906 174.900 -0.003 0.000 0.981 266 G CA 0.253 45.351 45.100 -0.003 0.000 0.665 266 G HN 0.874 nan 8.290 nan 0.000 0.528 267 R N -1.284 119.213 120.500 -0.004 0.000 2.680 267 R HA 0.587 4.927 4.340 0.000 0.000 0.269 267 R C -1.632 174.665 176.300 -0.005 0.000 1.026 267 R CA -1.062 55.035 56.100 -0.004 0.000 0.889 267 R CB 0.899 31.195 30.300 -0.006 0.000 1.241 267 R HN 0.093 nan 8.270 nan 0.000 0.463 268 N N 2.308 121.006 118.700 -0.004 0.000 2.546 268 N HA 0.121 4.861 4.740 0.000 0.000 0.238 268 N C 0.604 176.109 175.510 -0.008 0.000 0.984 268 N CA -0.267 52.781 53.050 -0.004 0.000 0.935 268 N CB 1.745 40.232 38.487 0.001 0.000 1.122 268 N HN 0.507 nan 8.380 nan 0.000 0.510 269 V N 3.436 123.341 119.914 -0.014 0.000 2.392 269 V HA -0.243 3.877 4.120 0.000 0.000 0.249 269 V C 2.439 178.517 176.094 -0.026 0.000 1.059 269 V CA 2.285 64.572 62.300 -0.021 0.000 1.051 269 V CB -0.889 30.916 31.823 -0.030 0.000 0.658 269 V HN 0.749 nan 8.190 nan 0.000 0.455 270 A N -0.166 122.639 122.820 -0.025 0.000 1.908 270 A HA -0.169 4.151 4.320 0.000 0.000 0.218 270 A C 2.408 179.979 177.584 -0.021 0.000 1.181 270 A CA 2.135 54.153 52.037 -0.033 0.000 0.627 270 A CB -0.676 18.311 19.000 -0.021 0.000 0.818 270 A HN 0.352 nan 8.150 nan 0.000 0.445 271 V N 0.218 120.133 119.914 0.002 0.000 2.343 271 V HA -0.272 3.848 4.120 0.000 0.000 0.247 271 V C 2.414 178.521 176.094 0.021 0.000 1.051 271 V CA 2.037 64.351 62.300 0.024 0.000 1.036 271 V CB -0.668 31.170 31.823 0.025 0.000 0.654 271 V HN 0.584 nan 8.190 nan 0.000 0.451 272 I N -0.430 120.143 120.570 0.006 0.000 2.226 272 I HA -0.260 3.910 4.170 0.000 0.000 0.245 272 I C 2.279 178.396 176.117 0.000 0.000 1.100 272 I CA 1.745 63.048 61.300 0.005 0.000 1.374 272 I CB -0.310 37.688 38.000 -0.003 0.000 1.057 272 I HN 0.249 nan 8.210 nan 0.000 0.413 273 I N 0.541 121.096 120.570 -0.025 0.000 2.226 273 I HA -0.267 3.903 4.170 0.000 0.000 0.245 273 I C 2.447 178.533 176.117 -0.051 0.000 1.100 273 I CA 1.453 62.722 61.300 -0.052 0.000 1.374 273 I CB -0.380 37.563 38.000 -0.095 0.000 1.057 273 I HN 0.255 nan 8.210 nan 0.000 0.413 274 E N 0.363 120.537 120.200 -0.044 0.000 2.051 274 E HA -0.191 4.159 4.350 0.000 0.000 0.192 274 E C 2.306 179.022 176.600 0.193 0.000 0.991 274 E CA 1.483 57.910 56.400 0.045 0.000 0.799 274 E CB -0.059 29.725 29.700 0.139 0.000 0.748 274 E HN 0.295 nan 8.360 nan 0.000 0.449 275 V N 1.265 121.249 119.914 0.117 0.000 2.427 275 V HA -0.247 3.873 4.120 0.000 0.000 0.248 275 V C 2.298 178.441 176.094 0.083 0.000 1.051 275 V CA 1.704 64.060 62.300 0.093 0.000 1.048 275 V CB -0.703 31.153 31.823 0.054 0.000 0.666 275 V HN 0.307 nan 8.190 nan 0.000 0.456 276 A N 0.163 123.022 122.820 0.065 0.000 1.902 276 A HA -0.093 4.227 4.320 0.000 0.000 0.217 276 A C 2.426 180.077 177.584 0.113 0.000 1.181 276 A CA 2.020 54.098 52.037 0.068 0.000 0.623 276 A CB -0.713 18.307 19.000 0.033 0.000 0.818 276 A HN 0.559 nan 8.150 nan 0.000 0.443 277 A N -0.482 122.403 122.820 0.109 0.000 1.930 277 A HA -0.083 4.237 4.320 0.000 0.000 0.217 277 A C 2.258 179.981 177.584 0.232 0.000 1.175 277 A CA 1.730 53.863 52.037 0.160 0.000 0.627 277 A CB -0.524 18.549 19.000 0.120 0.000 0.815 277 A HN 0.543 nan 8.150 nan 0.000 0.443 278 M N -0.705 119.009 119.600 0.190 0.000 2.099 278 M HA -0.139 4.341 4.480 0.000 0.000 0.262 278 M C 2.214 178.554 176.300 0.067 0.000 1.067 278 M CA 1.687 57.033 55.300 0.078 0.000 1.124 278 M CB -0.618 31.977 32.600 -0.007 0.000 1.353 278 M HN 0.596 nan 8.290 nan 0.000 0.410 279 N N -0.031 118.716 118.700 0.079 0.000 2.223 279 N HA -0.216 4.524 4.740 0.000 0.000 0.185 279 N C 1.841 177.394 175.510 0.071 0.000 1.016 279 N CA 1.273 54.357 53.050 0.057 0.000 0.863 279 N CB -0.007 38.515 38.487 0.058 0.000 0.983 279 N HN 0.318 nan 8.380 nan 0.000 0.429 280 Y N 1.887 122.198 120.300 0.017 0.000 2.181 280 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 280 Y C 2.403 178.312 175.900 0.016 0.000 1.146 280 Y CA 1.501 59.611 58.100 0.017 0.000 1.164 280 Y CB -0.205 38.269 38.460 0.022 0.000 0.982 280 Y HN -0.025 nan 8.280 nan 0.000 0.515 281 R N -0.126 120.383 120.500 0.016 0.000 2.081 281 R HA -0.161 4.179 4.340 0.000 0.000 0.235 281 R C 2.336 178.565 176.300 -0.118 0.000 1.131 281 R CA 1.734 57.797 56.100 -0.061 0.000 0.960 281 R CB -0.577 29.746 30.300 0.038 0.000 0.856 281 R HN 0.391 nan 8.270 nan 0.000 0.436 282 L N 0.723 121.900 121.223 -0.076 0.000 2.046 282 L HA -0.203 4.137 4.340 0.000 0.000 0.208 282 L C 1.779 178.589 176.870 -0.100 0.000 1.077 282 L CA 1.547 56.346 54.840 -0.069 0.000 0.747 282 L CB -0.492 41.544 42.059 -0.039 0.000 0.896 282 L HN 0.333 nan 8.230 nan 0.000 0.432 283 N N -0.278 118.341 118.700 -0.135 0.000 2.364 283 N HA -0.167 4.573 4.740 0.000 0.000 0.183 283 N C 1.661 177.052 175.510 -0.199 0.000 1.022 283 N CA 0.609 53.571 53.050 -0.147 0.000 0.883 283 N CB 0.166 38.566 38.487 -0.147 0.000 0.965 283 N HN 0.244 nan 8.380 nan 0.000 0.438 284 I N 0.916 121.314 120.570 -0.287 0.000 2.406 284 I HA -0.099 4.071 4.170 0.000 0.000 0.249 284 I C 1.832 177.870 176.117 -0.132 0.000 1.122 284 I CA 1.129 62.276 61.300 -0.254 0.000 1.431 284 I CB -0.580 37.231 38.000 -0.315 0.000 1.087 284 I HN 0.231 nan 8.210 nan 0.000 0.424 285 M N -0.079 119.457 119.600 -0.105 0.000 2.659 285 M HA 0.079 4.559 4.480 0.000 0.000 0.243 285 M C 1.362 177.630 176.300 -0.053 0.000 1.111 285 M CA 0.806 56.068 55.300 -0.064 0.000 1.070 285 M CB -0.082 32.488 32.600 -0.051 0.000 1.525 285 M HN 0.434 nan 8.290 nan 0.000 0.517 286 G N 1.420 110.182 108.800 -0.063 0.000 2.157 286 G HA2 -0.222 3.738 3.960 0.000 0.000 0.239 286 G HA3 -0.222 3.738 3.960 0.000 0.000 0.239 286 G C 0.035 174.914 174.900 -0.035 0.000 0.982 286 G CA -0.483 44.590 45.100 -0.045 0.000 0.650 286 G HN 0.463 nan 8.290 nan 0.000 0.527 287 I N 1.540 122.086 120.570 -0.040 0.000 2.297 287 I HA 0.320 4.490 4.170 0.000 0.000 0.291 287 I C -0.132 175.971 176.117 -0.023 0.000 1.033 287 I CA -0.686 60.599 61.300 -0.026 0.000 1.253 287 I CB 1.280 39.265 38.000 -0.025 0.000 1.396 287 I HN 0.079 nan 8.210 nan 0.000 0.476 288 N N 4.695 123.390 118.700 -0.008 0.000 2.531 288 N HA 0.208 4.948 4.740 0.000 0.000 0.268 288 N C 0.553 176.074 175.510 0.020 0.000 1.023 288 N CA -0.212 52.839 53.050 0.001 0.000 0.896 288 N CB 1.727 40.216 38.487 0.003 0.000 1.233 288 N HN 0.467 nan 8.380 nan 0.000 0.512 289 T N 1.513 116.080 114.554 0.022 0.000 2.833 289 T HA -0.092 4.258 4.350 0.000 0.000 0.269 289 T C 1.814 176.556 174.700 0.070 0.000 1.054 289 T CA 1.450 63.573 62.100 0.040 0.000 1.135 289 T CB 0.062 68.944 68.868 0.023 0.000 0.869 289 T HN 0.639 nan 8.240 nan 0.000 0.466 290 A N 1.598 124.451 122.820 0.056 0.000 1.972 290 A HA -0.142 4.178 4.320 0.000 0.000 0.219 290 A C 2.200 179.857 177.584 0.121 0.000 1.169 290 A CA 1.422 53.507 52.037 0.081 0.000 0.635 290 A CB -0.376 18.654 19.000 0.050 0.000 0.810 290 A HN 0.572 nan 8.150 nan 0.000 0.446 291 E N -0.900 119.349 120.200 0.080 0.000 2.122 291 E HA -0.126 4.224 4.350 0.000 0.000 0.190 291 E C 2.009 178.649 176.600 0.068 0.000 0.977 291 E CA 0.734 57.173 56.400 0.064 0.000 0.820 291 E CB -0.128 29.592 29.700 0.034 0.000 0.770 291 E HN 0.842 nan 8.360 nan 0.000 0.462 292 E N 0.863 121.110 120.200 0.077 0.000 2.085 292 E HA -0.239 4.111 4.350 0.000 0.000 0.194 292 E C 1.833 178.496 176.600 0.103 0.000 0.994 292 E CA 1.025 57.468 56.400 0.072 0.000 0.801 292 E CB -0.176 29.567 29.700 0.072 0.000 0.743 292 E HN 0.248 nan 8.360 nan 0.000 0.453 293 F N 1.289 121.238 119.950 -0.002 0.000 2.186 293 F HA -0.142 4.385 4.527 0.000 0.000 0.299 293 F C 2.104 177.903 175.800 -0.001 0.000 1.090 293 F CA 1.742 59.742 58.000 -0.001 0.000 1.307 293 F CB -0.172 38.828 39.000 0.001 0.000 1.019 293 F HN 0.068 nan 8.300 nan 0.000 0.489 294 N N 0.465 119.172 118.700 0.012 0.000 2.223 294 N HA -0.193 4.547 4.740 0.000 0.000 0.185 294 N C 1.415 176.852 175.510 -0.120 0.000 1.016 294 N CA 1.709 54.710 53.050 -0.081 0.000 0.863 294 N CB -0.291 38.208 38.487 0.020 0.000 0.983 294 N HN 0.280 nan 8.380 nan 0.000 0.429 295 D N -0.019 120.337 120.400 -0.074 0.000 2.097 295 D HA -0.092 4.548 4.640 0.000 0.000 0.197 295 D C 1.895 178.132 176.300 -0.104 0.000 0.984 295 D CA 0.822 54.783 54.000 -0.066 0.000 0.826 295 D CB -0.161 40.621 40.800 -0.030 0.000 0.973 295 D HN 0.339 nan 8.370 nan 0.000 0.460 296 R N 0.512 120.929 120.500 -0.137 0.000 2.091 296 R HA -0.085 4.255 4.340 0.000 0.000 0.238 296 R C 2.649 178.823 176.300 -0.210 0.000 1.136 296 R CA 0.659 56.666 56.100 -0.156 0.000 0.959 296 R CB -0.466 29.740 30.300 -0.157 0.000 0.856 296 R HN 0.229 nan 8.270 nan 0.000 0.437 297 L N 0.950 121.975 121.223 -0.330 0.000 2.013 297 L HA -0.203 4.137 4.340 0.000 0.000 0.212 297 L C 1.009 177.785 176.870 -0.158 0.000 1.073 297 L CA 0.888 55.552 54.840 -0.292 0.000 0.753 297 L CB -0.810 41.044 42.059 -0.342 0.000 0.890 297 L HN 0.234 nan 8.230 nan 0.000 0.432 298 N N 0.000 118.625 118.700 -0.124 0.000 1.763 298 N HA 0.000 4.740 4.740 0.000 0.000 0.220 298 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 298 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 298 N HN 0.000 nan 8.380 nan 0.000 0.667