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 1bed_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQFKEGEHYQ VLKTPASSSP VVSEFFSFYC PHCNTFEPII AQLKQQLPEG DATA SEQUENCE AKFQKNHVSF MGGNMGQAMS KAYATMIALE VEDKMVPVMF NRIHTLRKPP DATA SEQUENCE KDEQELRQIF LDEGIDAAKF DAAYNGFAVD SMVRRFDKQF QDSGLTGVPA DATA SEQUENCE VVVNNRYLVQ GQSVKSLDEY FDLVNYLLTL K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.478 177.584 -0.177 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 Q N -0.970 118.612 119.800 -0.362 0.000 2.167 2 Q HA 0.012 4.352 4.340 0.001 0.000 0.202 2 Q C -0.770 174.773 176.000 -0.762 0.000 0.970 2 Q CA 1.461 56.892 55.803 -0.619 0.000 0.855 2 Q CB -0.095 28.070 28.738 -0.955 0.000 0.911 2 Q HN 0.545 nan 8.270 nan 0.000 0.438 3 F N 0.642 120.468 119.950 -0.207 0.000 2.382 3 F HA 0.442 4.970 4.527 0.001 0.000 0.361 3 F C 0.317 176.186 175.800 0.115 0.000 1.109 3 F CA -0.794 57.086 58.000 -0.200 0.000 1.031 3 F CB 0.897 39.888 39.000 -0.014 0.000 1.234 3 F HN -0.269 nan 8.300 nan 0.000 0.445 4 K N 1.792 122.329 120.400 0.228 0.000 2.138 4 K HA 0.468 4.789 4.320 0.001 0.000 0.263 4 K C -0.065 176.417 176.600 -0.197 0.000 0.965 4 K CA -0.919 55.435 56.287 0.111 0.000 0.868 4 K CB 1.031 33.579 32.500 0.080 0.000 1.083 4 K HN 0.733 nan 8.250 nan 0.000 0.443 5 E N 0.399 120.363 120.200 -0.394 0.000 2.392 5 E HA 0.338 4.688 4.350 0.001 0.000 0.264 5 E C 1.038 177.444 176.600 -0.324 0.000 1.024 5 E CA 1.356 57.318 56.400 -0.731 0.000 0.903 5 E CB 0.253 29.778 29.700 -0.291 0.000 0.963 5 E HN 1.093 nan 8.360 nan 0.000 0.432 6 G N 3.375 112.001 108.800 -0.291 0.000 2.179 6 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 6 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 6 G C 0.664 175.519 174.900 -0.076 0.000 0.977 6 G CA 0.695 45.720 45.100 -0.125 0.000 0.641 6 G HN 0.676 nan 8.290 nan 0.000 0.533 7 E N -1.932 118.227 120.200 -0.067 0.000 2.940 7 E HA 0.163 4.514 4.350 0.001 0.000 0.203 7 E C 1.663 178.262 176.600 -0.003 0.000 0.995 7 E CA -0.116 56.289 56.400 0.009 0.000 1.396 7 E CB 0.168 29.941 29.700 0.121 0.000 1.310 7 E HN 0.511 nan 8.360 nan 0.000 0.613 8 H N -1.309 117.787 119.070 0.044 0.000 2.553 8 H HA 0.112 4.668 4.556 0.001 0.000 0.276 8 H C -0.258 175.209 175.328 0.233 0.000 0.979 8 H CA 0.818 56.972 56.048 0.177 0.000 1.268 8 H CB 0.862 30.828 29.762 0.340 0.000 1.450 8 H HN 0.143 nan 8.280 nan 0.000 0.527 9 Y N -2.352 118.068 120.300 0.200 0.000 2.609 9 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 9 Y C -0.796 175.194 175.900 0.150 0.000 1.129 9 Y CA -1.355 56.844 58.100 0.165 0.000 1.040 9 Y CB 0.734 39.305 38.460 0.186 0.000 1.310 9 Y HN -0.124 nan 8.280 nan 0.000 0.460 10 Q N 1.289 121.236 119.800 0.244 0.000 2.340 10 Q HA 0.830 5.171 4.340 0.001 0.000 0.268 10 Q C -1.055 175.038 176.000 0.155 0.000 1.031 10 Q CA -0.623 55.247 55.803 0.111 0.000 0.804 10 Q CB 1.308 30.075 28.738 0.048 0.000 1.286 10 Q HN 1.836 nan 8.270 nan 0.000 0.448 11 V N 2.507 122.475 119.914 0.090 0.000 2.508 11 V HA 0.640 4.761 4.120 0.001 0.000 0.281 11 V C 0.313 176.359 176.094 -0.079 0.000 1.041 11 V CA -0.177 62.099 62.300 -0.040 0.000 1.016 11 V CB 0.239 32.047 31.823 -0.025 0.000 0.984 11 V HN 0.875 nan 8.190 nan 0.000 0.478 12 L N 4.366 125.509 121.223 -0.133 0.000 2.399 12 L HA 0.560 4.901 4.340 0.001 0.000 0.266 12 L C 1.275 178.083 176.870 -0.104 0.000 1.114 12 L CA -0.551 54.227 54.840 -0.103 0.000 0.804 12 L CB 0.896 42.897 42.059 -0.096 0.000 1.146 12 L HN 0.722 nan 8.230 nan 0.000 0.451 13 K N 1.380 121.730 120.400 -0.082 0.000 3.006 13 K HA 0.344 4.664 4.320 0.001 0.000 0.265 13 K C 0.032 176.596 176.600 -0.061 0.000 1.279 13 K CA -0.066 56.181 56.287 -0.067 0.000 1.229 13 K CB -1.148 31.317 32.500 -0.058 0.000 1.555 13 K HN 0.723 nan 8.250 nan 0.000 0.300 14 T N -1.173 113.342 114.554 -0.066 0.000 2.900 14 T HA 0.622 4.972 4.350 0.001 0.000 0.303 14 T C -3.216 171.461 174.700 -0.039 0.000 1.142 14 T CA -1.902 60.171 62.100 -0.045 0.000 1.007 14 T CB 2.020 70.866 68.868 -0.036 0.000 1.156 14 T HN 0.142 nan 8.240 nan 0.000 0.490 15 P HA 0.349 nan 4.420 nan 0.000 0.267 15 P C 0.085 177.387 177.300 0.004 0.000 1.209 15 P CA -0.147 62.950 63.100 -0.005 0.000 0.763 15 P CB 0.185 31.889 31.700 0.006 0.000 0.816 16 A N 4.240 127.065 122.820 0.009 0.000 2.507 16 A HA 0.276 4.596 4.320 0.001 0.000 0.235 16 A C 0.878 178.492 177.584 0.050 0.000 1.070 16 A CA -0.060 52.000 52.037 0.038 0.000 0.768 16 A CB -0.417 18.626 19.000 0.072 0.000 1.011 16 A HN 0.665 nan 8.150 nan 0.000 0.502 17 S N 0.775 116.514 115.700 0.066 0.000 2.564 17 S HA 0.449 4.919 4.470 0.001 0.000 0.278 17 S C 1.056 175.685 174.600 0.048 0.000 1.333 17 S CA 0.006 58.239 58.200 0.055 0.000 1.048 17 S CB 1.030 64.266 63.200 0.060 0.000 0.900 17 S HN 1.495 nan 8.310 nan 0.000 0.505 18 S N 1.129 116.851 115.700 0.037 0.000 2.607 18 S HA 0.358 4.828 4.470 0.001 0.000 0.224 18 S C 0.711 175.327 174.600 0.027 0.000 0.969 18 S CA 0.315 58.533 58.200 0.030 0.000 0.927 18 S CB -0.268 62.946 63.200 0.024 0.000 0.772 18 S HN 0.902 nan 8.310 nan 0.000 0.533 19 S N 0.452 116.170 115.700 0.030 0.000 2.535 19 S HA 0.560 5.030 4.470 0.001 0.000 0.272 19 S C -3.305 171.311 174.600 0.027 0.000 1.149 19 S CA -1.137 57.078 58.200 0.025 0.000 0.888 19 S CB 1.264 64.476 63.200 0.020 0.000 1.110 19 S HN -0.073 nan 8.310 nan 0.000 0.463 20 P HA 0.174 nan 4.420 nan 0.000 0.258 20 P C -1.328 175.985 177.300 0.022 0.000 1.187 20 P CA 0.160 63.271 63.100 0.018 0.000 0.767 20 P CB 0.451 32.154 31.700 0.006 0.000 0.770 21 V N 5.299 125.230 119.914 0.029 0.000 2.851 21 V HA 0.360 4.481 4.120 0.001 0.000 0.307 21 V C -1.045 175.065 176.094 0.027 0.000 1.129 21 V CA -0.777 61.537 62.300 0.023 0.000 0.932 21 V CB 2.640 34.471 31.823 0.013 0.000 1.024 21 V HN 0.046 nan 8.190 nan 0.000 0.426 22 V N 5.950 125.879 119.914 0.024 0.000 2.370 22 V HA 0.607 4.727 4.120 0.001 0.000 0.283 22 V C 0.197 176.208 176.094 -0.138 0.000 1.023 22 V CA -0.154 62.173 62.300 0.045 0.000 0.857 22 V CB 1.823 33.755 31.823 0.181 0.000 0.985 22 V HN 0.945 nan 8.190 nan 0.000 0.443 23 S N 4.060 119.690 115.700 -0.118 0.000 2.472 23 S HA 0.534 5.004 4.470 0.001 0.000 0.303 23 S C -0.518 173.943 174.600 -0.231 0.000 1.099 23 S CA -0.652 57.365 58.200 -0.304 0.000 1.077 23 S CB 1.736 64.807 63.200 -0.214 0.000 1.031 23 S HN 0.800 nan 8.310 nan 0.000 0.487 24 E N 2.244 122.204 120.200 -0.401 0.000 2.191 24 E HA 0.387 4.738 4.350 0.001 0.000 0.263 24 E C -1.629 174.846 176.600 -0.209 0.000 0.881 24 E CA -0.501 55.849 56.400 -0.083 0.000 0.757 24 E CB 0.781 30.556 29.700 0.125 0.000 1.147 24 E HN 0.444 nan 8.360 nan 0.000 0.414 25 F N 5.316 125.384 119.950 0.197 0.000 2.420 25 F HA 0.462 4.990 4.527 0.000 0.000 0.342 25 F C 0.118 176.026 175.800 0.181 0.000 1.113 25 F CA -0.484 57.603 58.000 0.144 0.000 1.059 25 F CB 0.727 39.870 39.000 0.238 0.000 1.128 25 F HN 0.395 nan 8.300 nan 0.000 0.475 26 F N 0.089 119.949 119.950 -0.150 0.000 2.985 26 F HA 0.800 5.327 4.527 0.001 0.000 0.322 26 F C -1.205 174.259 175.800 -0.560 0.000 1.187 26 F CA -1.533 56.335 58.000 -0.220 0.000 0.910 26 F CB 1.400 40.309 39.000 -0.152 0.000 1.411 26 F HN 0.309 nan 8.300 nan 0.000 0.492 27 S N -0.208 114.979 115.700 -0.855 0.000 2.533 27 S HA 0.510 4.981 4.470 0.001 0.000 0.271 27 S C -0.518 173.884 174.600 -0.330 0.000 1.143 27 S CA -0.542 56.980 58.200 -1.131 0.000 0.891 27 S CB 0.735 63.510 63.200 -0.708 0.000 1.105 27 S HN 0.605 nan 8.310 nan 0.000 0.468 28 F N 2.237 122.086 119.950 -0.168 0.000 2.451 28 F HA 0.120 4.648 4.527 0.001 0.000 0.299 28 F C 1.161 176.970 175.800 0.016 0.000 1.101 28 F CA 0.935 58.817 58.000 -0.196 0.000 1.436 28 F CB -0.329 38.425 39.000 -0.410 0.000 1.074 28 F HN 0.683 nan 8.300 nan 0.000 0.553 29 Y N -1.671 118.801 120.300 0.287 0.000 2.490 29 Y HA 0.084 4.635 4.550 0.001 0.000 0.281 29 Y C 1.313 177.394 175.900 0.302 0.000 1.174 29 Y CA -0.706 57.516 58.100 0.204 0.000 1.295 29 Y CB -0.547 37.944 38.460 0.051 0.000 1.062 29 Y HN -0.039 nan 8.280 nan 0.000 0.522 30 C N 3.040 122.599 119.300 0.432 0.000 2.281 30 C HA 0.292 4.752 4.460 0.001 0.000 0.336 30 C C -1.080 174.098 174.990 0.314 0.000 1.217 30 C CA -2.368 56.845 59.018 0.324 0.000 1.730 30 C CB 0.437 28.288 27.740 0.184 0.000 2.338 30 C HN 0.231 nan 8.230 nan 0.000 0.521 31 P HA -0.173 nan 4.420 nan 0.000 0.213 31 P C 1.321 178.584 177.300 -0.061 0.000 1.170 31 P CA 1.676 64.775 63.100 -0.003 0.000 0.902 31 P CB -0.098 31.683 31.700 0.135 0.000 0.789 32 H N -1.168 117.876 119.070 -0.043 0.000 2.456 32 H HA -0.087 4.469 4.556 0.001 0.000 0.296 32 H C 1.557 176.855 175.328 -0.050 0.000 1.079 32 H CA 1.110 57.117 56.048 -0.069 0.000 1.322 32 H CB -0.940 28.777 29.762 -0.075 0.000 1.388 32 H HN 0.056 nan 8.280 nan 0.000 0.538 33 C N -0.007 119.284 119.300 -0.015 0.000 2.419 33 C HA -0.102 4.358 4.460 0.001 0.000 0.281 33 C C 2.665 177.486 174.990 -0.282 0.000 1.336 33 C CA 1.267 60.320 59.018 0.058 0.000 1.770 33 C CB -1.096 26.860 27.740 0.360 0.000 1.929 33 C HN 0.746 nan 8.230 nan 0.000 0.509 34 N N 0.381 118.739 118.700 -0.570 0.000 2.171 34 N HA -0.122 4.619 4.740 0.001 0.000 0.184 34 N C 1.407 176.543 175.510 -0.624 0.000 1.021 34 N CA 1.444 53.813 53.050 -1.135 0.000 0.854 34 N CB -0.026 37.878 38.487 -0.972 0.000 0.994 34 N HN 0.418 nan 8.380 nan 0.000 0.426 35 T N 0.166 114.473 114.554 -0.411 0.000 2.915 35 T HA -0.069 4.282 4.350 0.001 0.000 0.269 35 T C 1.240 175.795 174.700 -0.242 0.000 1.071 35 T CA 0.451 62.380 62.100 -0.285 0.000 1.132 35 T CB -0.275 68.475 68.868 -0.196 0.000 0.878 35 T HN 0.220 nan 8.240 nan 0.000 0.479 36 F N 2.230 121.862 119.950 -0.530 0.000 2.558 36 F HA 0.101 4.628 4.527 0.000 0.000 0.298 36 F C 2.038 177.681 175.800 -0.262 0.000 1.119 36 F CA 0.044 57.803 58.000 -0.402 0.000 1.451 36 F CB -0.299 38.476 39.000 -0.376 0.000 1.091 36 F HN 0.011 nan 8.300 nan 0.000 0.563 37 E N 0.696 120.729 120.200 -0.278 0.000 2.065 37 E HA -0.216 4.135 4.350 0.001 0.000 0.201 37 E C -0.232 176.213 176.600 -0.257 0.000 1.016 37 E CA 1.825 58.050 56.400 -0.293 0.000 0.818 37 E CB -1.935 27.602 29.700 -0.271 0.000 0.749 37 E HN 0.288 nan 8.360 nan 0.000 0.453 38 P HA -0.122 nan 4.420 nan 0.000 0.215 38 P C 1.455 178.671 177.300 -0.141 0.000 1.153 38 P CA 0.985 64.003 63.100 -0.137 0.000 0.853 38 P CB -0.033 31.611 31.700 -0.094 0.000 0.788 39 I N -1.268 119.192 120.570 -0.183 0.000 2.286 39 I HA -0.195 3.975 4.170 0.001 0.000 0.248 39 I C 2.121 178.093 176.117 -0.241 0.000 1.115 39 I CA 1.293 62.508 61.300 -0.142 0.000 1.392 39 I CB -0.894 36.992 38.000 -0.189 0.000 1.065 39 I HN -0.091 nan 8.210 nan 0.000 0.418 40 I N 0.543 120.812 120.570 -0.501 0.000 2.252 40 I HA -0.238 3.933 4.170 0.001 0.000 0.245 40 I C 2.678 178.518 176.117 -0.461 0.000 1.102 40 I CA 1.531 62.510 61.300 -0.536 0.000 1.385 40 I CB -1.655 36.017 38.000 -0.545 0.000 1.064 40 I HN 0.187 nan 8.210 nan 0.000 0.414 41 A N 0.456 123.082 122.820 -0.324 0.000 1.908 41 A HA -0.242 4.078 4.320 0.001 0.000 0.218 41 A C 2.260 179.701 177.584 -0.239 0.000 1.181 41 A CA 1.576 53.459 52.037 -0.257 0.000 0.627 41 A CB -0.617 18.285 19.000 -0.163 0.000 0.818 41 A HN 0.530 nan 8.150 nan 0.000 0.445 42 Q N -1.212 118.488 119.800 -0.166 0.000 2.083 42 Q HA -0.086 4.254 4.340 0.001 0.000 0.198 42 Q C 2.090 177.804 176.000 -0.477 0.000 0.969 42 Q CA 1.231 56.949 55.803 -0.143 0.000 0.838 42 Q CB -0.340 28.497 28.738 0.165 0.000 0.900 42 Q HN 0.562 nan 8.270 nan 0.000 0.436 43 L N 1.492 122.364 121.223 -0.584 0.000 2.079 43 L HA -0.199 4.142 4.340 0.001 0.000 0.210 43 L C 1.939 178.445 176.870 -0.607 0.000 1.081 43 L CA 1.847 56.161 54.840 -0.877 0.000 0.752 43 L CB -0.255 41.553 42.059 -0.419 0.000 0.896 43 L HN 0.015 nan 8.230 nan 0.000 0.433 44 K N -0.995 119.092 120.400 -0.521 0.000 2.002 44 K HA -0.214 4.106 4.320 0.001 0.000 0.209 44 K C 2.255 178.683 176.600 -0.287 0.000 1.048 44 K CA 1.923 57.960 56.287 -0.417 0.000 0.930 44 K CB -0.357 31.872 32.500 -0.452 0.000 0.714 44 K HN 0.579 nan 8.250 nan 0.000 0.438 45 Q N 0.499 120.136 119.800 -0.271 0.000 2.170 45 Q HA -0.199 4.141 4.340 0.001 0.000 0.203 45 Q C 2.011 177.888 176.000 -0.206 0.000 0.976 45 Q CA 2.194 57.881 55.803 -0.193 0.000 0.858 45 Q CB -1.346 27.299 28.738 -0.156 0.000 0.907 45 Q HN 0.628 nan 8.270 nan 0.000 0.433 46 Q N -0.284 119.322 119.800 -0.324 0.000 2.451 46 Q HA 0.482 4.823 4.340 0.001 0.000 0.206 46 Q C 1.231 177.079 176.000 -0.253 0.000 0.947 46 Q CA 0.397 56.006 55.803 -0.322 0.000 0.937 46 Q CB -0.367 28.015 28.738 -0.594 0.000 1.025 46 Q HN 0.771 nan 8.270 nan 0.000 0.511 47 L N 2.423 123.506 121.223 -0.232 0.000 2.456 47 L HA 0.214 4.554 4.340 0.001 0.000 0.272 47 L C -1.715 175.098 176.870 -0.094 0.000 1.189 47 L CA -1.651 53.098 54.840 -0.152 0.000 0.846 47 L CB 0.991 42.980 42.059 -0.117 0.000 1.111 47 L HN 0.325 nan 8.230 nan 0.000 0.475 48 P HA 0.077 nan 4.420 nan 0.000 0.275 48 P C -0.693 176.587 177.300 -0.034 0.000 1.227 48 P CA -0.452 62.621 63.100 -0.045 0.000 0.781 48 P CB 0.637 32.314 31.700 -0.037 0.000 0.906 49 E N 0.643 120.827 120.200 -0.027 0.000 2.502 49 E HA 0.135 4.485 4.350 0.001 0.000 0.261 49 E C 1.186 177.778 176.600 -0.012 0.000 0.974 49 E CA 1.370 57.759 56.400 -0.019 0.000 0.936 49 E CB -0.162 29.529 29.700 -0.015 0.000 0.926 49 E HN 0.840 nan 8.360 nan 0.000 0.459 50 G N 1.926 110.722 108.800 -0.007 0.000 2.279 50 G HA2 -0.272 3.688 3.960 0.001 0.000 0.223 50 G HA3 -0.272 3.688 3.960 0.001 0.000 0.223 50 G C 0.285 175.187 174.900 0.003 0.000 1.015 50 G CA -0.109 44.990 45.100 -0.001 0.000 0.621 50 G HN 0.818 nan 8.290 nan 0.000 0.506 51 A N 0.379 123.200 122.820 0.001 0.000 2.354 51 A HA 0.843 5.164 4.320 0.001 0.000 0.269 51 A C 0.344 177.945 177.584 0.029 0.000 1.109 51 A CA 1.336 53.379 52.037 0.011 0.000 0.800 51 A CB 0.663 19.665 19.000 0.003 0.000 1.045 51 A HN 1.795 nan 8.150 nan 0.000 0.489 52 K N 1.069 121.493 120.400 0.041 0.000 2.207 52 K HA 0.665 4.985 4.320 0.001 0.000 0.255 52 K C -1.122 175.536 176.600 0.096 0.000 0.941 52 K CA -0.550 55.773 56.287 0.061 0.000 0.825 52 K CB 1.234 33.755 32.500 0.035 0.000 1.119 52 K HN 1.007 nan 8.250 nan 0.000 0.430 53 F N 2.069 122.007 119.950 -0.019 0.000 2.411 53 F HA 0.546 5.073 4.527 0.000 0.000 0.352 53 F C -0.007 175.793 175.800 -0.000 0.000 1.123 53 F CA -0.686 57.300 58.000 -0.025 0.000 1.044 53 F CB 2.253 41.223 39.000 -0.050 0.000 1.135 53 F HN 0.540 nan 8.300 nan 0.000 0.461 54 Q N 5.741 125.061 119.800 -0.799 0.000 2.310 54 Q HA 0.342 4.682 4.340 0.001 0.000 0.270 54 Q C -1.367 174.211 176.000 -0.704 0.000 1.025 54 Q CA -0.589 54.901 55.803 -0.522 0.000 0.772 54 Q CB 1.450 30.059 28.738 -0.215 0.000 1.253 54 Q HN 0.647 nan 8.270 nan 0.000 0.450 55 K N 3.046 123.223 120.400 -0.371 0.000 2.205 55 K HA 0.442 4.763 4.320 0.001 0.000 0.279 55 K C -0.732 175.781 176.600 -0.145 0.000 1.027 55 K CA -0.484 55.664 56.287 -0.231 0.000 0.932 55 K CB 0.837 33.350 32.500 0.020 0.000 1.032 55 K HN 0.649 nan 8.250 nan 0.000 0.466 56 N N 2.283 120.751 118.700 -0.387 0.000 2.448 56 N HA 0.069 4.810 4.740 0.001 0.000 0.279 56 N C -1.256 173.750 175.510 -0.839 0.000 1.025 56 N CA -0.540 52.084 53.050 -0.709 0.000 0.898 56 N CB 1.401 39.547 38.487 -0.568 0.000 1.303 56 N HN 0.516 nan 8.380 nan 0.000 0.495 57 H N 2.401 120.591 119.070 -1.467 0.000 2.620 57 H HA 0.225 4.782 4.556 0.001 0.000 0.313 57 H C -0.158 174.778 175.328 -0.654 0.000 1.075 57 H CA -0.345 54.955 56.048 -1.246 0.000 1.397 57 H CB 1.127 30.225 29.762 -1.108 0.000 1.446 57 H HN 0.297 nan 8.280 nan 0.000 0.493 58 V N 3.067 122.454 119.914 -0.877 0.000 2.904 58 V HA 0.271 4.392 4.120 0.001 0.000 0.305 58 V C 0.890 176.758 176.094 -0.377 0.000 1.067 58 V CA 0.080 62.056 62.300 -0.541 0.000 1.044 58 V CB 1.458 32.812 31.823 -0.781 0.000 1.050 58 V HN 0.803 nan 8.190 nan 0.000 0.475 59 S N 1.262 116.883 115.700 -0.131 0.000 2.578 59 S HA 0.123 4.593 4.470 0.001 0.000 0.231 59 S C 1.066 175.663 174.600 -0.005 0.000 0.994 59 S CA 0.344 58.546 58.200 0.003 0.000 0.956 59 S CB -0.574 62.689 63.200 0.104 0.000 0.870 59 S HN 1.088 nan 8.310 nan 0.000 0.494 60 F N 1.142 121.035 119.950 -0.096 0.000 2.558 60 F HA 0.512 5.040 4.527 0.001 0.000 0.298 60 F C 0.631 176.397 175.800 -0.056 0.000 1.119 60 F CA -0.578 57.383 58.000 -0.064 0.000 1.451 60 F CB -0.538 38.422 39.000 -0.067 0.000 1.091 60 F HN 0.089 nan 8.300 nan 0.000 0.563 61 M N 0.520 119.874 119.600 -0.410 0.000 2.444 61 M HA 0.462 4.943 4.480 0.001 0.000 0.319 61 M C 1.206 177.319 176.300 -0.311 0.000 1.183 61 M CA 0.136 55.270 55.300 -0.277 0.000 1.032 61 M CB 1.422 33.828 32.600 -0.324 0.000 1.569 61 M HN 0.327 nan 8.290 nan 0.000 0.468 62 G N 0.886 109.351 108.800 -0.558 0.000 2.157 62 G HA2 -0.078 3.882 3.960 0.001 0.000 0.248 62 G HA3 -0.078 3.882 3.960 0.001 0.000 0.248 62 G C 0.548 175.212 174.900 -0.393 0.000 0.979 62 G CA 0.287 44.808 45.100 -0.965 0.000 0.650 62 G HN 1.438 nan 8.290 nan 0.000 0.529 63 G N 0.848 109.530 108.800 -0.197 0.000 2.583 63 G HA2 -0.229 3.731 3.960 0.001 0.000 0.292 63 G HA3 -0.229 3.731 3.960 0.001 0.000 0.292 63 G C 0.897 175.774 174.900 -0.040 0.000 1.203 63 G CA 1.393 46.441 45.100 -0.086 0.000 0.987 63 G HN 2.092 nan 8.290 nan 0.000 0.554 64 N N 0.171 118.861 118.700 -0.018 0.000 2.571 64 N HA 0.168 4.909 4.740 0.001 0.000 0.189 64 N C 1.607 177.142 175.510 0.043 0.000 1.154 64 N CA 1.610 54.671 53.050 0.018 0.000 0.907 64 N CB 0.114 38.614 38.487 0.022 0.000 0.977 64 N HN 0.403 nan 8.380 nan 0.000 0.449 65 M N -0.573 119.048 119.600 0.034 0.000 2.333 65 M HA 0.332 4.813 4.480 0.001 0.000 0.257 65 M C 1.617 178.029 176.300 0.187 0.000 1.078 65 M CA 0.003 55.373 55.300 0.116 0.000 1.005 65 M CB -0.117 32.572 32.600 0.149 0.000 1.444 65 M HN 0.354 nan 8.290 nan 0.000 0.496 66 G N 0.496 109.363 108.800 0.112 0.000 2.453 66 G HA2 -0.280 3.681 3.960 0.001 0.000 0.215 66 G HA3 -0.280 3.681 3.960 0.001 0.000 0.215 66 G C 1.358 176.369 174.900 0.184 0.000 1.201 66 G CA 0.968 46.167 45.100 0.166 0.000 0.784 66 G HN 0.386 nan 8.290 nan 0.000 0.545 67 Q N 0.672 120.549 119.800 0.129 0.000 2.096 67 Q HA 0.059 4.399 4.340 0.001 0.000 0.204 67 Q C 2.681 178.749 176.000 0.113 0.000 0.982 67 Q CA 2.059 57.929 55.803 0.113 0.000 0.850 67 Q CB -0.661 28.125 28.738 0.079 0.000 0.901 67 Q HN 0.394 nan 8.270 nan 0.000 0.422 68 A N -0.195 122.711 122.820 0.143 0.000 1.902 68 A HA -0.178 4.142 4.320 0.001 0.000 0.217 68 A C 2.053 179.764 177.584 0.212 0.000 1.181 68 A CA 1.809 53.966 52.037 0.201 0.000 0.623 68 A CB -0.639 18.509 19.000 0.246 0.000 0.818 68 A HN 0.514 nan 8.150 nan 0.000 0.443 69 M N 0.081 119.793 119.600 0.187 0.000 2.213 69 M HA -0.057 4.423 4.480 0.001 0.000 0.263 69 M C 2.054 178.250 176.300 -0.173 0.000 1.062 69 M CA 1.875 57.225 55.300 0.084 0.000 1.105 69 M CB -0.614 32.092 32.600 0.176 0.000 1.385 69 M HN 0.292 nan 8.290 nan 0.000 0.417 70 S N -0.064 115.588 115.700 -0.080 0.000 2.387 70 S HA -0.074 4.397 4.470 0.001 0.000 0.226 70 S C 1.814 176.501 174.600 0.145 0.000 1.026 70 S CA 1.098 59.290 58.200 -0.013 0.000 0.972 70 S CB -0.154 63.204 63.200 0.264 0.000 0.814 70 S HN 0.517 nan 8.310 nan 0.000 0.477 71 K N 1.442 121.882 120.400 0.066 0.000 2.097 71 K HA 0.016 4.336 4.320 0.001 0.000 0.206 71 K C 2.373 179.001 176.600 0.046 0.000 1.049 71 K CA 1.110 57.355 56.287 -0.069 0.000 0.933 71 K CB -0.293 31.969 32.500 -0.396 0.000 0.717 71 K HN 0.312 nan 8.250 nan 0.000 0.442 72 A N 0.989 123.954 122.820 0.240 0.000 1.877 72 A HA -0.226 4.095 4.320 0.001 0.000 0.216 72 A C 2.096 179.924 177.584 0.406 0.000 1.186 72 A CA 1.470 53.744 52.037 0.396 0.000 0.620 72 A CB -0.808 18.480 19.000 0.479 0.000 0.822 72 A HN 0.428 nan 8.150 nan 0.000 0.443 73 Y N 0.733 121.167 120.300 0.223 0.000 2.114 73 Y HA -0.098 4.452 4.550 0.001 0.000 0.284 73 Y C 2.645 178.718 175.900 0.288 0.000 1.143 73 Y CA 1.281 59.555 58.100 0.289 0.000 1.135 73 Y CB -0.801 37.736 38.460 0.128 0.000 0.980 73 Y HN 0.295 nan 8.280 nan 0.000 0.499 74 A N -0.735 122.170 122.820 0.141 0.000 1.978 74 A HA -0.217 4.103 4.320 0.001 0.000 0.220 74 A C 2.228 179.761 177.584 -0.086 0.000 1.170 74 A CA 2.323 54.360 52.037 -0.000 0.000 0.636 74 A CB -1.359 17.648 19.000 0.012 0.000 0.810 74 A HN 0.545 nan 8.150 nan 0.000 0.448 75 T N -0.082 114.457 114.554 -0.026 0.000 2.821 75 T HA -0.108 4.242 4.350 0.001 0.000 0.267 75 T C 1.876 176.609 174.700 0.055 0.000 1.046 75 T CA 1.673 63.748 62.100 -0.042 0.000 1.139 75 T CB -0.294 68.506 68.868 -0.113 0.000 0.871 75 T HN 0.496 nan 8.240 nan 0.000 0.454 76 M N 0.240 119.921 119.600 0.136 0.000 2.159 76 M HA 0.014 4.494 4.480 0.001 0.000 0.263 76 M C 2.073 178.393 176.300 0.035 0.000 1.063 76 M CA 1.546 56.945 55.300 0.165 0.000 1.110 76 M CB -0.514 32.215 32.600 0.215 0.000 1.374 76 M HN 0.235 nan 8.290 nan 0.000 0.411 77 I N -0.092 120.425 120.570 -0.089 0.000 2.286 77 I HA -0.196 3.975 4.170 0.001 0.000 0.245 77 I C 2.728 178.825 176.117 -0.033 0.000 1.104 77 I CA 1.063 62.317 61.300 -0.077 0.000 1.397 77 I CB -0.625 37.295 38.000 -0.133 0.000 1.072 77 I HN 0.224 nan 8.210 nan 0.000 0.417 78 A N 0.626 123.419 122.820 -0.045 0.000 1.933 78 A HA -0.148 4.173 4.320 0.001 0.000 0.218 78 A C 1.960 179.543 177.584 -0.002 0.000 1.175 78 A CA 1.567 53.583 52.037 -0.035 0.000 0.628 78 A CB -0.521 18.441 19.000 -0.063 0.000 0.814 78 A HN 0.338 nan 8.150 nan 0.000 0.444 79 L N -0.615 120.624 121.223 0.026 0.000 2.592 79 L HA 0.163 4.504 4.340 0.001 0.000 0.227 79 L C 0.560 177.467 176.870 0.061 0.000 1.127 79 L CA 0.744 55.618 54.840 0.056 0.000 0.884 79 L CB -0.929 41.192 42.059 0.104 0.000 1.065 79 L HN 0.524 nan 8.230 nan 0.000 0.457 80 E N -1.353 118.877 120.200 0.049 0.000 2.805 80 E HA -0.219 4.132 4.350 0.001 0.000 0.266 80 E C 0.801 177.440 176.600 0.064 0.000 1.092 80 E CA 0.676 57.105 56.400 0.048 0.000 0.781 80 E CB -1.542 28.180 29.700 0.037 0.000 1.379 80 E HN 0.407 nan 8.360 nan 0.000 0.433 81 V N -2.973 116.994 119.914 0.089 0.000 3.170 81 V HA 0.185 4.306 4.120 0.001 0.000 0.354 81 V C 1.492 177.645 176.094 0.100 0.000 1.350 81 V CA 0.783 63.140 62.300 0.096 0.000 1.244 81 V CB 0.510 32.411 31.823 0.131 0.000 1.222 81 V HN 0.207 nan 8.190 nan 0.000 0.478 82 E N 2.285 122.545 120.200 0.100 0.000 2.072 82 E HA -0.257 4.093 4.350 0.001 0.000 0.191 82 E C 1.886 178.558 176.600 0.119 0.000 0.985 82 E CA 1.868 58.346 56.400 0.129 0.000 0.801 82 E CB 0.081 29.857 29.700 0.127 0.000 0.750 82 E HN 0.912 nan 8.360 nan 0.000 0.452 83 D N 1.016 121.465 120.400 0.083 0.000 2.149 83 D HA -0.258 4.382 4.640 0.001 0.000 0.198 83 D C 1.730 178.062 176.300 0.053 0.000 0.990 83 D CA 1.904 55.942 54.000 0.063 0.000 0.839 83 D CB -0.392 40.432 40.800 0.041 0.000 0.948 83 D HN 0.376 nan 8.370 nan 0.000 0.460 84 K N -0.991 119.434 120.400 0.041 0.000 2.168 84 K HA 0.126 4.447 4.320 0.001 0.000 0.201 84 K C 2.111 178.707 176.600 -0.008 0.000 1.049 84 K CA 0.260 56.556 56.287 0.015 0.000 0.974 84 K CB -0.165 32.337 32.500 0.003 0.000 0.792 84 K HN -0.093 nan 8.250 nan 0.000 0.463 85 M N 1.517 121.108 119.600 -0.015 0.000 2.254 85 M HA -0.024 4.457 4.480 0.001 0.000 0.265 85 M C 2.167 178.427 176.300 -0.067 0.000 1.066 85 M CA 0.913 56.149 55.300 -0.107 0.000 1.123 85 M CB -0.593 31.924 32.600 -0.138 0.000 1.388 85 M HN 0.025 nan 8.290 nan 0.000 0.425 86 V N 1.872 121.853 119.914 0.113 0.000 2.233 86 V HA -0.197 3.923 4.120 0.001 0.000 0.247 86 V C -0.330 175.907 176.094 0.238 0.000 1.050 86 V CA 2.240 64.707 62.300 0.278 0.000 1.010 86 V CB -2.227 29.816 31.823 0.366 0.000 0.637 86 V HN 0.241 nan 8.190 nan 0.000 0.444 87 P HA -0.093 nan 4.420 nan 0.000 0.218 87 P C 1.876 179.237 177.300 0.102 0.000 1.149 87 P CA 1.336 64.557 63.100 0.202 0.000 0.817 87 P CB -0.062 31.705 31.700 0.111 0.000 0.785 88 V N -0.473 119.433 119.914 -0.013 0.000 2.490 88 V HA -0.201 3.919 4.120 0.001 0.000 0.250 88 V C 2.698 178.695 176.094 -0.161 0.000 1.061 88 V CA 1.921 64.167 62.300 -0.091 0.000 1.064 88 V CB -1.021 30.706 31.823 -0.158 0.000 0.670 88 V HN 0.062 nan 8.190 nan 0.000 0.461 89 M N -1.018 118.406 119.600 -0.293 0.000 2.236 89 M HA 0.037 4.518 4.480 0.001 0.000 0.266 89 M C 1.715 177.836 176.300 -0.297 0.000 1.070 89 M CA 1.711 56.691 55.300 -0.533 0.000 1.137 89 M CB -0.531 31.345 32.600 -1.208 0.000 1.378 89 M HN 0.242 nan 8.290 nan 0.000 0.426 90 F N 0.413 120.334 119.950 -0.047 0.000 2.234 90 F HA -0.121 4.406 4.527 0.001 0.000 0.299 90 F C 2.467 178.377 175.800 0.184 0.000 1.087 90 F CA 1.361 59.500 58.000 0.232 0.000 1.340 90 F CB -0.992 38.164 39.000 0.261 0.000 1.031 90 F HN 0.397 nan 8.300 nan 0.000 0.500 91 N N 0.417 119.268 118.700 0.251 0.000 2.171 91 N HA -0.186 4.554 4.740 0.001 0.000 0.184 91 N C 2.181 177.738 175.510 0.078 0.000 1.021 91 N CA 0.808 53.944 53.050 0.144 0.000 0.854 91 N CB -0.086 38.446 38.487 0.075 0.000 0.994 91 N HN 0.221 nan 8.380 nan 0.000 0.426 92 R N 0.415 120.918 120.500 0.004 0.000 2.148 92 R HA 0.089 4.429 4.340 0.001 0.000 0.227 92 R C 2.052 178.331 176.300 -0.036 0.000 1.103 92 R CA 0.739 56.818 56.100 -0.035 0.000 0.983 92 R CB 0.032 30.277 30.300 -0.090 0.000 0.874 92 R HN 0.297 nan 8.270 nan 0.000 0.451 93 I N -1.299 119.242 120.570 -0.048 0.000 2.731 93 I HA -0.064 4.106 4.170 0.001 0.000 0.260 93 I C 1.358 177.359 176.117 -0.194 0.000 1.138 93 I CA 0.734 61.952 61.300 -0.137 0.000 1.461 93 I CB 0.020 37.872 38.000 -0.247 0.000 1.128 93 I HN 0.254 nan 8.210 nan 0.000 0.438 94 H N -0.614 118.522 119.070 0.111 0.000 2.334 94 H HA 0.043 4.599 4.556 0.001 0.000 0.315 94 H C 2.236 177.605 175.328 0.069 0.000 1.056 94 H CA 1.475 57.587 56.048 0.107 0.000 1.418 94 H CB -0.219 29.623 29.762 0.133 0.000 1.464 94 H HN -0.028 nan 8.280 nan 0.000 0.587 95 T N 1.111 115.775 114.554 0.183 0.000 2.668 95 T HA -0.096 4.255 4.350 0.001 0.000 0.262 95 T C 1.737 176.476 174.700 0.064 0.000 1.045 95 T CA 1.068 63.229 62.100 0.101 0.000 1.152 95 T CB -0.303 68.611 68.868 0.077 0.000 0.864 95 T HN -0.015 nan 8.240 nan 0.000 0.419 96 L N 1.158 122.410 121.223 0.048 0.000 2.376 96 L HA 0.229 4.570 4.340 0.001 0.000 0.219 96 L C 2.061 178.943 176.870 0.020 0.000 1.133 96 L CA 1.222 56.076 54.840 0.024 0.000 0.816 96 L CB -1.470 40.593 42.059 0.007 0.000 0.933 96 L HN 0.454 nan 8.230 nan 0.000 0.449 97 R N -1.110 119.406 120.500 0.025 0.000 3.502 97 R HA -0.188 4.153 4.340 0.001 0.000 0.266 97 R C 0.612 176.916 176.300 0.007 0.000 1.077 97 R CA 1.536 57.646 56.100 0.016 0.000 0.718 97 R CB -3.546 26.772 30.300 0.030 0.000 1.120 97 R HN 0.479 nan 8.270 nan 0.000 0.457 98 K N 0.176 120.575 120.400 -0.002 0.000 2.682 98 K HA 0.610 4.931 4.320 0.001 0.000 0.189 98 K C -2.426 174.171 176.600 -0.005 0.000 1.062 98 K CA -1.042 55.244 56.287 -0.003 0.000 0.997 98 K CB 0.474 32.969 32.500 -0.008 0.000 1.405 98 K HN 0.450 nan 8.250 nan 0.000 0.588 99 P HA 0.105 nan 4.420 nan 0.000 0.268 99 P C -2.420 174.909 177.300 0.049 0.000 1.204 99 P CA -0.970 62.161 63.100 0.051 0.000 0.768 99 P CB 0.426 32.193 31.700 0.112 0.000 0.842 100 P HA 0.083 nan 4.420 nan 0.000 0.270 100 P C 0.190 177.531 177.300 0.068 0.000 1.242 100 P CA 0.156 63.282 63.100 0.044 0.000 0.768 100 P CB 0.792 32.517 31.700 0.041 0.000 0.820 101 K N 1.712 122.137 120.400 0.042 0.000 2.362 101 K HA -0.061 4.259 4.320 0.001 0.000 0.200 101 K C 0.787 177.413 176.600 0.042 0.000 1.046 101 K CA 1.117 57.427 56.287 0.039 0.000 0.952 101 K CB 0.111 32.624 32.500 0.023 0.000 0.753 101 K HN 0.671 nan 8.250 nan 0.000 0.466 102 D N -2.838 117.588 120.400 0.044 0.000 2.713 102 D HA 0.024 4.664 4.640 0.001 0.000 0.306 102 D C 0.195 176.523 176.300 0.046 0.000 1.299 102 D CA -0.595 53.433 54.000 0.046 0.000 0.823 102 D CB 0.310 41.129 40.800 0.031 0.000 1.353 102 D HN -0.260 nan 8.370 nan 0.000 0.447 103 E N -0.518 119.712 120.200 0.050 0.000 2.058 103 E HA -0.224 4.127 4.350 0.001 0.000 0.194 103 E C 1.542 178.123 176.600 -0.032 0.000 0.997 103 E CA 1.196 57.615 56.400 0.032 0.000 0.801 103 E CB -0.016 29.719 29.700 0.060 0.000 0.746 103 E HN 0.501 nan 8.360 nan 0.000 0.450 104 Q N 1.273 121.059 119.800 -0.024 0.000 2.124 104 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 104 Q C 1.891 177.853 176.000 -0.063 0.000 0.977 104 Q CA 1.482 57.256 55.803 -0.050 0.000 0.850 104 Q CB -0.050 28.671 28.738 -0.029 0.000 0.901 104 Q HN 0.355 nan 8.270 nan 0.000 0.429 105 E N -0.267 119.914 120.200 -0.033 0.000 2.072 105 E HA -0.166 4.184 4.350 0.001 0.000 0.191 105 E C 2.172 178.750 176.600 -0.035 0.000 0.985 105 E CA 0.794 57.175 56.400 -0.032 0.000 0.801 105 E CB -0.043 29.651 29.700 -0.010 0.000 0.750 105 E HN 0.261 nan 8.360 nan 0.000 0.452 106 L N 1.577 122.793 121.223 -0.011 0.000 2.012 106 L HA -0.200 4.140 4.340 0.001 0.000 0.210 106 L C 2.463 179.340 176.870 0.011 0.000 1.073 106 L CA 1.959 56.820 54.840 0.036 0.000 0.748 106 L CB -0.548 41.561 42.059 0.083 0.000 0.891 106 L HN 0.013 nan 8.230 nan 0.000 0.431 107 R N -1.020 119.368 120.500 -0.187 0.000 2.091 107 R HA -0.265 4.075 4.340 0.001 0.000 0.238 107 R C 2.370 178.435 176.300 -0.391 0.000 1.136 107 R CA 1.880 57.637 56.100 -0.572 0.000 0.959 107 R CB -0.373 29.650 30.300 -0.461 0.000 0.856 107 R HN 0.448 nan 8.270 nan 0.000 0.437 108 Q N 0.884 120.565 119.800 -0.199 0.000 2.135 108 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 108 Q C 1.928 177.865 176.000 -0.106 0.000 0.981 108 Q CA 1.960 57.681 55.803 -0.137 0.000 0.856 108 Q CB -0.235 28.448 28.738 -0.092 0.000 0.902 108 Q HN 0.543 nan 8.270 nan 0.000 0.425 109 I N -0.597 119.925 120.570 -0.080 0.000 2.264 109 I HA -0.282 3.889 4.170 0.001 0.000 0.248 109 I C 1.541 177.545 176.117 -0.188 0.000 1.111 109 I CA 1.148 62.367 61.300 -0.134 0.000 1.382 109 I CB -0.400 37.492 38.000 -0.181 0.000 1.060 109 I HN 0.160 nan 8.210 nan 0.000 0.418 110 F N 0.687 120.473 119.950 -0.273 0.000 2.128 110 F HA -0.089 4.438 4.527 0.001 0.000 0.295 110 F C 2.350 178.023 175.800 -0.211 0.000 1.100 110 F CA 1.105 58.959 58.000 -0.244 0.000 1.260 110 F CB -0.691 38.077 39.000 -0.387 0.000 1.009 110 F HN -0.110 nan 8.300 nan 0.000 0.476 111 L N -0.203 120.980 121.223 -0.067 0.000 2.127 111 L HA -0.228 4.112 4.340 0.001 0.000 0.211 111 L C 1.543 178.380 176.870 -0.055 0.000 1.089 111 L CA 1.217 56.011 54.840 -0.077 0.000 0.757 111 L CB -0.681 41.307 42.059 -0.118 0.000 0.899 111 L HN 0.123 nan 8.230 nan 0.000 0.434 112 D N -0.292 120.067 120.400 -0.068 0.000 2.363 112 D HA -0.087 4.554 4.640 0.001 0.000 0.220 112 D C 1.626 177.892 176.300 -0.056 0.000 0.994 112 D CA 0.701 54.664 54.000 -0.061 0.000 0.890 112 D CB 0.167 40.925 40.800 -0.070 0.000 0.906 112 D HN 0.315 nan 8.370 nan 0.000 0.530 113 E N -0.594 119.571 120.200 -0.059 0.000 2.476 113 E HA 0.218 4.568 4.350 0.001 0.000 0.196 113 E C 1.395 177.984 176.600 -0.018 0.000 1.029 113 E CA 0.090 56.459 56.400 -0.052 0.000 0.896 113 E CB 0.893 30.539 29.700 -0.091 0.000 1.012 113 E HN 0.247 nan 8.360 nan 0.000 0.475 114 G N 1.389 110.184 108.800 -0.007 0.000 2.194 114 G HA2 -0.272 3.689 3.960 0.001 0.000 0.236 114 G HA3 -0.272 3.689 3.960 0.001 0.000 0.236 114 G C 0.257 175.176 174.900 0.031 0.000 0.987 114 G CA -0.131 44.974 45.100 0.008 0.000 0.635 114 G HN 0.218 nan 8.290 nan 0.000 0.520 115 I N 2.266 122.870 120.570 0.057 0.000 2.587 115 I HA 0.278 4.449 4.170 0.001 0.000 0.284 115 I C 0.748 176.913 176.117 0.079 0.000 1.134 115 I CA -0.467 60.895 61.300 0.103 0.000 1.410 115 I CB 0.822 38.950 38.000 0.213 0.000 1.392 115 I HN 0.290 nan 8.210 nan 0.000 0.545 116 D N 5.086 125.531 120.400 0.075 0.000 2.493 116 D HA 0.124 4.764 4.640 0.001 0.000 0.240 116 D C 1.176 177.524 176.300 0.080 0.000 1.142 116 D CA 0.583 54.618 54.000 0.060 0.000 0.872 116 D CB 1.075 41.907 40.800 0.053 0.000 1.173 116 D HN 0.645 nan 8.370 nan 0.000 0.467 117 A N 4.070 126.920 122.820 0.050 0.000 1.908 117 A HA -0.101 4.219 4.320 0.001 0.000 0.218 117 A C 2.183 179.830 177.584 0.105 0.000 1.181 117 A CA 1.968 54.040 52.037 0.060 0.000 0.627 117 A CB -1.079 17.931 19.000 0.017 0.000 0.818 117 A HN 0.729 nan 8.150 nan 0.000 0.445 118 A N -0.524 122.338 122.820 0.070 0.000 1.933 118 A HA -0.135 4.185 4.320 0.001 0.000 0.218 118 A C 2.094 179.717 177.584 0.065 0.000 1.175 118 A CA 1.758 53.831 52.037 0.059 0.000 0.628 118 A CB -0.311 18.712 19.000 0.038 0.000 0.814 118 A HN 0.381 nan 8.150 nan 0.000 0.444 119 K N -1.058 119.389 120.400 0.078 0.000 2.057 119 K HA -0.081 4.239 4.320 0.001 0.000 0.206 119 K C 1.762 178.409 176.600 0.078 0.000 1.050 119 K CA 1.334 57.664 56.287 0.070 0.000 0.935 119 K CB -0.740 31.808 32.500 0.079 0.000 0.715 119 K HN 0.573 nan 8.250 nan 0.000 0.439 120 F N 2.989 122.919 119.950 -0.033 0.000 2.075 120 F HA -0.189 4.338 4.527 0.001 0.000 0.297 120 F C 1.515 177.280 175.800 -0.059 0.000 1.113 120 F CA 1.645 59.591 58.000 -0.090 0.000 1.218 120 F CB -0.139 38.762 39.000 -0.164 0.000 0.984 120 F HN -0.002 nan 8.300 nan 0.000 0.472 121 D N 0.650 121.116 120.400 0.109 0.000 2.182 121 D HA -0.165 4.476 4.640 0.001 0.000 0.201 121 D C 2.314 178.591 176.300 -0.038 0.000 0.986 121 D CA 1.412 55.431 54.000 0.033 0.000 0.847 121 D CB -0.649 40.212 40.800 0.101 0.000 0.942 121 D HN 0.414 nan 8.370 nan 0.000 0.467 122 A N 0.770 123.571 122.820 -0.032 0.000 1.855 122 A HA 0.057 4.377 4.320 0.001 0.000 0.215 122 A C 2.276 179.816 177.584 -0.072 0.000 1.191 122 A CA 2.062 54.079 52.037 -0.033 0.000 0.613 122 A CB -0.772 18.220 19.000 -0.013 0.000 0.829 122 A HN 0.233 nan 8.150 nan 0.000 0.442 123 A N -1.676 121.074 122.820 -0.117 0.000 1.872 123 A HA -0.056 4.265 4.320 0.001 0.000 0.214 123 A C 2.144 179.591 177.584 -0.228 0.000 1.187 123 A CA 1.546 53.492 52.037 -0.151 0.000 0.614 123 A CB -0.957 17.955 19.000 -0.145 0.000 0.826 123 A HN 0.662 nan 8.150 nan 0.000 0.442 124 Y N 1.648 121.627 120.300 -0.536 0.000 2.151 124 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 124 Y C 1.534 177.249 175.900 -0.308 0.000 1.166 124 Y CA 2.274 60.020 58.100 -0.590 0.000 1.163 124 Y CB -0.022 37.799 38.460 -1.066 0.000 0.974 124 Y HN 0.379 nan 8.280 nan 0.000 0.511 125 N N 0.197 118.810 118.700 -0.145 0.000 2.230 125 N HA 0.127 4.867 4.740 0.001 0.000 0.202 125 N C 0.579 176.036 175.510 -0.088 0.000 1.119 125 N CA 0.644 53.628 53.050 -0.109 0.000 0.851 125 N CB 0.331 38.819 38.487 0.002 0.000 0.990 125 N HN 0.271 nan 8.380 nan 0.000 0.497 126 G N 0.032 108.771 108.800 -0.103 0.000 2.562 126 G HA2 0.161 4.122 3.960 0.001 0.000 0.275 126 G HA3 0.161 4.122 3.960 0.001 0.000 0.275 126 G C 0.388 175.287 174.900 -0.000 0.000 1.196 126 G CA -0.524 44.556 45.100 -0.033 0.000 0.908 126 G HN 0.054 nan 8.290 nan 0.000 0.524 127 F N 1.357 121.251 119.950 -0.094 0.000 2.186 127 F HA 0.033 4.560 4.527 0.001 0.000 0.299 127 F C 2.609 178.348 175.800 -0.102 0.000 1.090 127 F CA 1.779 59.726 58.000 -0.088 0.000 1.307 127 F CB -0.128 38.833 39.000 -0.066 0.000 1.019 127 F HN 0.395 nan 8.300 nan 0.000 0.489 128 A N -0.070 122.707 122.820 -0.071 0.000 1.865 128 A HA -0.159 4.161 4.320 0.001 0.000 0.217 128 A C 2.335 179.759 177.584 -0.268 0.000 1.191 128 A CA 2.142 54.072 52.037 -0.179 0.000 0.623 128 A CB -1.426 17.532 19.000 -0.071 0.000 0.826 128 A HN 0.253 nan 8.150 nan 0.000 0.444 129 V N 0.555 120.334 119.914 -0.225 0.000 2.343 129 V HA -0.255 3.865 4.120 0.001 0.000 0.247 129 V C 2.378 178.294 176.094 -0.297 0.000 1.051 129 V CA 2.554 64.702 62.300 -0.254 0.000 1.036 129 V CB -0.778 30.890 31.823 -0.258 0.000 0.654 129 V HN 0.748 nan 8.190 nan 0.000 0.451 130 D N -0.135 120.084 120.400 -0.301 0.000 2.117 130 D HA -0.144 4.496 4.640 0.001 0.000 0.197 130 D C 2.271 178.357 176.300 -0.357 0.000 0.987 130 D CA 1.769 55.595 54.000 -0.291 0.000 0.829 130 D CB -0.074 40.585 40.800 -0.234 0.000 0.961 130 D HN 0.392 nan 8.370 nan 0.000 0.460 131 S N -0.623 114.766 115.700 -0.518 0.000 2.382 131 S HA -0.114 4.357 4.470 0.001 0.000 0.228 131 S C 2.063 176.422 174.600 -0.402 0.000 1.027 131 S CA 0.915 58.808 58.200 -0.512 0.000 0.991 131 S CB -0.217 62.576 63.200 -0.678 0.000 0.823 131 S HN 0.358 nan 8.310 nan 0.000 0.469 132 M N 0.602 119.935 119.600 -0.445 0.000 2.132 132 M HA -0.056 4.425 4.480 0.001 0.000 0.263 132 M C 2.147 177.920 176.300 -0.879 0.000 1.065 132 M CA 1.102 56.024 55.300 -0.630 0.000 1.122 132 M CB -0.589 31.649 32.600 -0.604 0.000 1.365 132 M HN 0.158 nan 8.290 nan 0.000 0.411 133 V N 0.455 120.057 119.914 -0.519 0.000 2.343 133 V HA -0.266 3.854 4.120 0.001 0.000 0.247 133 V C 2.286 178.322 176.094 -0.096 0.000 1.051 133 V CA 1.803 63.975 62.300 -0.215 0.000 1.036 133 V CB -0.772 31.026 31.823 -0.040 0.000 0.654 133 V HN 0.440 nan 8.190 nan 0.000 0.451 134 R N -0.170 120.245 120.500 -0.140 0.000 2.091 134 R HA -0.223 4.117 4.340 0.001 0.000 0.238 134 R C 2.496 178.781 176.300 -0.025 0.000 1.136 134 R CA 1.867 57.929 56.100 -0.062 0.000 0.959 134 R CB -0.419 29.823 30.300 -0.098 0.000 0.856 134 R HN 0.331 nan 8.270 nan 0.000 0.437 135 R N 0.408 120.838 120.500 -0.116 0.000 2.081 135 R HA -0.123 4.217 4.340 0.001 0.000 0.235 135 R C 1.819 178.198 176.300 0.131 0.000 1.131 135 R CA 1.489 57.559 56.100 -0.051 0.000 0.960 135 R CB -0.414 29.785 30.300 -0.167 0.000 0.856 135 R HN 0.068 nan 8.270 nan 0.000 0.436 136 F N 1.241 121.255 119.950 0.106 0.000 2.069 136 F HA -0.179 4.348 4.527 0.001 0.000 0.298 136 F C 2.053 177.995 175.800 0.236 0.000 1.113 136 F CA 1.548 59.651 58.000 0.172 0.000 1.214 136 F CB -1.000 38.086 39.000 0.144 0.000 0.978 136 F HN 0.091 nan 8.300 nan 0.000 0.474 137 D N 0.039 120.662 120.400 0.372 0.000 2.084 137 D HA -0.181 4.460 4.640 0.001 0.000 0.194 137 D C 2.208 178.669 176.300 0.269 0.000 0.990 137 D CA 1.403 55.577 54.000 0.290 0.000 0.826 137 D CB -0.483 40.433 40.800 0.193 0.000 0.971 137 D HN 0.082 nan 8.370 nan 0.000 0.453 138 K N 0.931 121.446 120.400 0.192 0.000 2.044 138 K HA -0.178 4.143 4.320 0.001 0.000 0.210 138 K C 2.106 178.804 176.600 0.162 0.000 1.049 138 K CA 1.391 57.762 56.287 0.139 0.000 0.927 138 K CB -0.192 32.362 32.500 0.091 0.000 0.713 138 K HN 0.134 nan 8.250 nan 0.000 0.443 139 Q N -1.234 118.713 119.800 0.245 0.000 2.124 139 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 139 Q C 2.002 178.120 176.000 0.197 0.000 0.977 139 Q CA 1.658 57.630 55.803 0.282 0.000 0.850 139 Q CB -0.226 28.792 28.738 0.467 0.000 0.901 139 Q HN 0.338 nan 8.270 nan 0.000 0.429 140 F N 1.443 121.445 119.950 0.087 0.000 2.146 140 F HA -0.213 4.315 4.527 0.001 0.000 0.298 140 F C 2.520 178.237 175.800 -0.139 0.000 1.096 140 F CA 1.776 59.663 58.000 -0.188 0.000 1.275 140 F CB -0.138 38.845 39.000 -0.027 0.000 1.008 140 F HN 0.034 nan 8.300 nan 0.000 0.480 141 Q N 0.094 119.907 119.800 0.022 0.000 2.050 141 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 141 Q C 1.710 177.630 176.000 -0.133 0.000 0.980 141 Q CA 2.078 57.842 55.803 -0.065 0.000 0.840 141 Q CB -0.290 28.472 28.738 0.040 0.000 0.898 141 Q HN 0.335 nan 8.270 nan 0.000 0.424 142 D N -0.029 120.326 120.400 -0.075 0.000 2.178 142 D HA -0.083 4.558 4.640 0.001 0.000 0.201 142 D C 1.825 178.051 176.300 -0.124 0.000 0.980 142 D CA 1.143 55.100 54.000 -0.072 0.000 0.842 142 D CB -0.083 40.707 40.800 -0.016 0.000 0.948 142 D HN 0.165 nan 8.370 nan 0.000 0.472 143 S N -0.727 114.854 115.700 -0.198 0.000 2.522 143 S HA 0.137 4.608 4.470 0.001 0.000 0.227 143 S C 1.645 176.071 174.600 -0.289 0.000 0.986 143 S CA 0.674 58.732 58.200 -0.237 0.000 0.929 143 S CB 0.209 63.213 63.200 -0.327 0.000 0.769 143 S HN 0.460 nan 8.310 nan 0.000 0.529 144 G N 1.545 110.139 108.800 -0.344 0.000 2.179 144 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 144 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 144 G C 0.011 174.670 174.900 -0.402 0.000 1.010 144 G CA 0.096 45.004 45.100 -0.321 0.000 0.736 144 G HN 0.468 nan 8.290 nan 0.000 0.513 145 L N 0.117 120.948 121.223 -0.654 0.000 2.439 145 L HA 0.449 4.790 4.340 0.001 0.000 0.269 145 L C 1.703 178.270 176.870 -0.505 0.000 1.179 145 L CA 0.577 55.057 54.840 -0.600 0.000 0.828 145 L CB 0.879 42.486 42.059 -0.754 0.000 1.106 145 L HN 0.338 nan 8.230 nan 0.000 0.467 146 T N -1.879 112.558 114.554 -0.196 0.000 3.248 146 T HA 0.563 4.914 4.350 0.001 0.000 0.271 146 T C 0.241 174.968 174.700 0.046 0.000 1.005 146 T CA -0.036 62.009 62.100 -0.092 0.000 0.902 146 T CB 0.185 68.999 68.868 -0.090 0.000 1.102 146 T HN 0.899 nan 8.240 nan 0.000 0.548 147 G N 0.626 109.570 108.800 0.240 0.000 2.313 147 G HA2 0.470 4.430 3.960 0.001 0.000 0.296 147 G HA3 0.470 4.430 3.960 0.001 0.000 0.296 147 G C -1.624 173.524 174.900 0.412 0.000 1.356 147 G CA -0.143 45.160 45.100 0.338 0.000 0.833 147 G HN 1.062 nan 8.290 nan 0.000 0.552 148 V N -2.585 117.532 119.914 0.337 0.000 3.007 148 V HA 0.917 5.038 4.120 0.001 0.000 0.311 148 V C -2.729 173.478 176.094 0.189 0.000 1.120 148 V CA -2.125 60.332 62.300 0.262 0.000 0.980 148 V CB 1.473 33.391 31.823 0.159 0.000 1.033 148 V HN 0.718 nan 8.190 nan 0.000 0.429 149 P HA 0.699 nan 4.420 nan 0.000 0.274 149 P C -0.778 176.661 177.300 0.231 0.000 1.237 149 P CA -0.047 63.180 63.100 0.213 0.000 0.793 149 P CB 0.993 32.749 31.700 0.094 0.000 0.977 150 A N 1.177 124.211 122.820 0.356 0.000 2.437 150 A HA 0.546 4.866 4.320 0.001 0.000 0.293 150 A C -1.378 176.486 177.584 0.466 0.000 1.038 150 A CA -0.493 51.767 52.037 0.373 0.000 0.708 150 A CB 1.143 20.371 19.000 0.380 0.000 1.251 150 A HN 0.276 nan 8.150 nan 0.000 0.409 151 V N 3.239 123.394 119.914 0.401 0.000 2.350 151 V HA 0.457 4.577 4.120 0.001 0.000 0.285 151 V C -0.281 176.002 176.094 0.315 0.000 1.014 151 V CA -0.489 62.040 62.300 0.381 0.000 0.831 151 V CB 1.298 33.383 31.823 0.438 0.000 1.000 151 V HN 0.682 nan 8.190 nan 0.000 0.433 152 V N 5.727 125.826 119.914 0.309 0.000 2.483 152 V HA 0.525 4.645 4.120 0.001 0.000 0.295 152 V C -0.080 176.134 176.094 0.200 0.000 1.035 152 V CA -0.648 61.812 62.300 0.267 0.000 0.896 152 V CB 2.038 34.057 31.823 0.326 0.000 0.986 152 V HN 0.567 nan 8.190 nan 0.000 0.447 153 V N 4.515 124.552 119.914 0.204 0.000 2.459 153 V HA 0.440 4.561 4.120 0.001 0.000 0.295 153 V C 0.378 176.612 176.094 0.233 0.000 1.029 153 V CA -0.729 61.666 62.300 0.158 0.000 0.874 153 V CB 1.340 33.202 31.823 0.066 0.000 0.985 153 V HN 0.997 nan 8.190 nan 0.000 0.438 154 N N 3.744 122.539 118.700 0.157 0.000 2.721 154 N HA -0.250 4.490 4.740 0.001 0.000 0.249 154 N C 0.711 176.316 175.510 0.158 0.000 1.072 154 N CA 1.268 54.415 53.050 0.162 0.000 0.710 154 N CB -1.459 37.143 38.487 0.190 0.000 0.993 154 N HN 1.012 nan 8.380 nan 0.000 0.547 155 N N -2.224 116.557 118.700 0.135 0.000 2.955 155 N HA -0.319 4.421 4.740 0.001 0.000 0.230 155 N C 0.725 176.260 175.510 0.042 0.000 0.891 155 N CA 1.995 55.106 53.050 0.101 0.000 1.002 155 N CB -0.342 38.191 38.487 0.076 0.000 1.063 155 N HN 0.810 nan 8.380 nan 0.000 0.601 156 R N -2.014 118.477 120.500 -0.014 0.000 2.519 156 R HA 0.249 4.590 4.340 0.001 0.000 0.375 156 R C -1.106 174.965 176.300 -0.381 0.000 0.926 156 R CA -0.315 55.660 56.100 -0.209 0.000 1.166 156 R CB -0.146 29.964 30.300 -0.318 0.000 1.626 156 R HN 0.135 nan 8.270 nan 0.000 0.529 157 Y N 1.605 121.950 120.300 0.076 0.000 2.587 157 Y HA 0.364 4.914 4.550 0.001 0.000 0.328 157 Y C -0.226 175.746 175.900 0.119 0.000 0.980 157 Y CA -1.166 56.991 58.100 0.095 0.000 1.272 157 Y CB 1.460 39.924 38.460 0.006 0.000 1.094 157 Y HN 0.038 nan 8.280 nan 0.000 0.503 158 L N 4.998 126.353 121.223 0.221 0.000 2.385 158 L HA 0.255 4.595 4.340 0.001 0.000 0.281 158 L C -0.463 176.553 176.870 0.243 0.000 1.106 158 L CA -0.432 54.525 54.840 0.196 0.000 0.856 158 L CB 0.376 42.504 42.059 0.115 0.000 1.186 158 L HN 0.338 nan 8.230 nan 0.000 0.453 159 V N 5.409 125.468 119.914 0.240 0.000 2.425 159 V HA 0.005 4.125 4.120 0.001 0.000 0.276 159 V C 1.192 177.420 176.094 0.224 0.000 1.017 159 V CA 0.318 62.764 62.300 0.243 0.000 1.062 159 V CB 0.630 32.602 31.823 0.249 0.000 0.997 159 V HN 0.918 nan 8.190 nan 0.000 0.476 160 Q N 3.865 123.784 119.800 0.198 0.000 2.894 160 Q HA 0.350 4.691 4.340 0.001 0.000 0.358 160 Q C 1.653 177.718 176.000 0.109 0.000 1.155 160 Q CA 0.248 56.125 55.803 0.123 0.000 0.960 160 Q CB -0.069 28.716 28.738 0.079 0.000 1.428 160 Q HN 1.030 nan 8.270 nan 0.000 0.437 161 G N -0.496 108.410 108.800 0.177 0.000 2.621 161 G HA2 -0.124 3.836 3.960 0.001 0.000 0.215 161 G HA3 -0.124 3.836 3.960 0.001 0.000 0.215 161 G C 1.429 176.354 174.900 0.041 0.000 1.127 161 G CA 1.105 46.317 45.100 0.188 0.000 0.747 161 G HN 0.962 nan 8.290 nan 0.000 0.561 162 Q N 0.168 119.965 119.800 -0.005 0.000 2.561 162 Q HA 0.130 4.471 4.340 0.001 0.000 0.217 162 Q C 2.301 178.269 176.000 -0.052 0.000 0.980 162 Q CA 1.850 57.625 55.803 -0.046 0.000 0.927 162 Q CB -0.740 27.967 28.738 -0.051 0.000 0.980 162 Q HN 0.836 nan 8.270 nan 0.000 0.525 163 S N -3.115 112.550 115.700 -0.058 0.000 2.603 163 S HA 0.560 5.030 4.470 0.001 0.000 0.232 163 S C 0.852 175.440 174.600 -0.021 0.000 1.016 163 S CA 0.344 58.486 58.200 -0.096 0.000 0.976 163 S CB -0.593 62.453 63.200 -0.258 0.000 0.921 163 S HN 1.055 nan 8.310 nan 0.000 0.516 164 V N 1.775 121.721 119.914 0.054 0.000 2.715 164 V HA 0.699 4.819 4.120 0.001 0.000 0.299 164 V C 1.331 177.475 176.094 0.084 0.000 1.054 164 V CA 0.182 62.568 62.300 0.143 0.000 1.077 164 V CB -0.235 31.712 31.823 0.208 0.000 0.972 164 V HN 0.521 nan 8.190 nan 0.000 0.484 165 K N 3.410 123.875 120.400 0.109 0.000 2.004 165 K HA 0.545 4.866 4.320 0.001 0.000 0.217 165 K C 1.436 178.049 176.600 0.022 0.000 1.026 165 K CA 1.670 57.994 56.287 0.061 0.000 0.979 165 K CB -1.061 31.483 32.500 0.073 0.000 0.818 165 K HN 2.108 nan 8.250 nan 0.000 0.447 166 S N -1.466 114.242 115.700 0.014 0.000 2.758 166 S HA 0.623 5.093 4.470 0.001 0.000 0.292 166 S C 1.735 176.283 174.600 -0.086 0.000 1.131 166 S CA 0.194 58.373 58.200 -0.035 0.000 0.997 166 S CB 0.356 63.536 63.200 -0.033 0.000 1.111 166 S HN 1.491 nan 8.310 nan 0.000 0.552 167 L N -0.005 121.112 121.223 -0.177 0.000 2.127 167 L HA 0.128 4.469 4.340 0.001 0.000 0.211 167 L C 2.373 178.872 176.870 -0.617 0.000 1.089 167 L CA 3.126 57.726 54.840 -0.400 0.000 0.757 167 L CB -2.478 39.324 42.059 -0.428 0.000 0.899 167 L HN 0.986 nan 8.230 nan 0.000 0.434 168 D N -0.833 119.381 120.400 -0.310 0.000 2.104 168 D HA -0.284 4.356 4.640 0.001 0.000 0.194 168 D C 2.075 178.356 176.300 -0.033 0.000 0.994 168 D CA 1.354 55.261 54.000 -0.155 0.000 0.830 168 D CB -0.430 40.351 40.800 -0.031 0.000 0.959 168 D HN 0.834 nan 8.370 nan 0.000 0.452 169 E N -1.849 118.369 120.200 0.029 0.000 2.150 169 E HA -0.144 4.206 4.350 0.001 0.000 0.193 169 E C 1.944 178.652 176.600 0.180 0.000 0.985 169 E CA 0.729 57.222 56.400 0.156 0.000 0.814 169 E CB -0.264 29.551 29.700 0.192 0.000 0.752 169 E HN 0.667 nan 8.360 nan 0.000 0.466 170 Y N 0.366 120.633 120.300 -0.055 0.000 2.145 170 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 170 Y C 1.685 177.652 175.900 0.113 0.000 1.145 170 Y CA 1.692 59.782 58.100 -0.018 0.000 1.148 170 Y CB -0.465 37.947 38.460 -0.079 0.000 0.981 170 Y HN 0.086 nan 8.280 nan 0.000 0.507 171 F N 0.741 120.690 119.950 -0.001 0.000 2.171 171 F HA -0.187 4.341 4.527 0.000 0.000 0.300 171 F C 2.175 177.917 175.800 -0.097 0.000 1.090 171 F CA 1.388 59.325 58.000 -0.106 0.000 1.293 171 F CB -1.322 37.668 39.000 -0.018 0.000 1.013 171 F HN 0.118 nan 8.300 nan 0.000 0.486 172 D N -0.024 120.487 120.400 0.185 0.000 2.144 172 D HA -0.140 4.501 4.640 0.001 0.000 0.199 172 D C 2.356 178.686 176.300 0.050 0.000 0.984 172 D CA 0.745 54.853 54.000 0.180 0.000 0.834 172 D CB -0.598 40.379 40.800 0.295 0.000 0.955 172 D HN 0.189 nan 8.370 nan 0.000 0.465 173 L N 0.363 121.430 121.223 -0.260 0.000 2.027 173 L HA -0.100 4.240 4.340 0.001 0.000 0.206 173 L C 2.119 178.708 176.870 -0.468 0.000 1.074 173 L CA 1.323 55.652 54.840 -0.852 0.000 0.745 173 L CB -0.525 41.018 42.059 -0.860 0.000 0.898 173 L HN -0.115 nan 8.230 nan 0.000 0.433 174 V N 0.508 120.219 119.914 -0.339 0.000 2.261 174 V HA -0.287 3.833 4.120 0.001 0.000 0.246 174 V C 2.449 178.435 176.094 -0.179 0.000 1.047 174 V CA 1.972 64.116 62.300 -0.259 0.000 1.015 174 V CB -0.955 30.706 31.823 -0.270 0.000 0.642 174 V HN 0.515 nan 8.190 nan 0.000 0.446 175 N N -0.386 118.242 118.700 -0.120 0.000 2.149 175 N HA -0.227 4.513 4.740 0.001 0.000 0.188 175 N C 1.849 177.315 175.510 -0.074 0.000 1.019 175 N CA 2.122 55.128 53.050 -0.073 0.000 0.857 175 N CB -0.743 37.732 38.487 -0.020 0.000 0.997 175 N HN 0.708 nan 8.380 nan 0.000 0.426 176 Y N 1.057 121.314 120.300 -0.072 0.000 2.163 176 Y HA 0.032 4.583 4.550 0.001 0.000 0.288 176 Y C 2.694 178.486 175.900 -0.180 0.000 1.136 176 Y CA 1.187 59.261 58.100 -0.044 0.000 1.147 176 Y CB -1.079 37.456 38.460 0.125 0.000 0.987 176 Y HN 0.018 nan 8.280 nan 0.000 0.509 177 L N -0.341 120.701 121.223 -0.301 0.000 2.131 177 L HA -0.215 4.125 4.340 0.001 0.000 0.210 177 L C 2.613 179.268 176.870 -0.358 0.000 1.092 177 L CA 1.126 55.684 54.840 -0.469 0.000 0.759 177 L CB -0.512 41.254 42.059 -0.488 0.000 0.903 177 L HN 0.505 nan 8.230 nan 0.000 0.435 178 L N -0.370 120.731 121.223 -0.203 0.000 2.127 178 L HA -0.227 4.114 4.340 0.001 0.000 0.211 178 L C 2.721 179.527 176.870 -0.108 0.000 1.089 178 L CA 1.916 56.684 54.840 -0.121 0.000 0.757 178 L CB -0.810 41.203 42.059 -0.076 0.000 0.899 178 L HN 0.487 nan 8.230 nan 0.000 0.434 179 T N -2.624 111.858 114.554 -0.119 0.000 2.985 179 T HA -0.028 4.322 4.350 0.001 0.000 0.266 179 T C 0.713 175.354 174.700 -0.099 0.000 1.076 179 T CA -0.172 61.877 62.100 -0.085 0.000 1.135 179 T CB -0.213 68.618 68.868 -0.062 0.000 0.890 179 T HN 0.006 nan 8.240 nan 0.000 0.480 180 L N 2.270 123.380 121.223 -0.187 0.000 2.416 180 L HA 0.597 4.937 4.340 0.001 0.000 0.272 180 L C 0.132 176.939 176.870 -0.105 0.000 1.161 180 L CA 0.131 54.852 54.840 -0.198 0.000 0.845 180 L CB -0.048 41.760 42.059 -0.418 0.000 1.119 180 L HN 0.481 nan 8.230 nan 0.000 0.464 181 K N 0.000 120.417 120.400 0.029 0.000 2.780 181 K HA 0.000 4.320 4.320 0.001 0.000 0.191 181 K CA 0.000 56.360 56.287 0.121 0.000 0.838 181 K CB 0.000 32.540 32.500 0.067 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543