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 1ko9_1_A DATA FIRST_RESID 12 DATA SEQUENCE GHRTLASTPA LWASIPCPRS ELRLDLVLPS GQSFRWREQS PAHWSGVLAD DATA SEQUENCE QVWTLTQTEE QLHCTVYRGD KSQASRPTPD ELEAVRKYFQ LDVTLAQLYH DATA SEQUENCE HWGSVDSHFQ EVAQKFQGVR LLRQDPIECL FSFICSSNNN IARITGMVER DATA SEQUENCE LCQAFGPRLI QLDDVTYHGF PSLQALAGPE VEAHLRKLGL GYRARYVSAS DATA SEQUENCE ARAILEEQGG LAWLQQLRES SYEEAHKALC ILPGVGTKVA DCICLMALDK DATA SEQUENCE PQAVPVDVHM WHIAQRDYSW HPTTSQAKGP SPQTNKELGN FFRSLWGPYA DATA SEQUENCE GWAQAVLFSA DL 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.951 174.900 0.084 0.000 0.946 12 G CA 0.000 45.144 45.100 0.073 0.000 0.502 13 H N 1.233 120.361 119.070 0.097 0.000 2.928 13 H HA 0.444 5.000 4.556 -0.000 0.000 0.338 13 H C 1.054 176.531 175.328 0.248 0.000 1.047 13 H CA 0.575 56.718 56.048 0.159 0.000 1.435 13 H CB 0.495 30.340 29.762 0.140 0.000 1.428 13 H HN 0.300 nan 8.280 nan 0.000 0.590 14 R N 1.590 122.384 120.500 0.489 0.000 2.560 14 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 14 R C -0.150 176.471 176.300 0.534 0.000 1.074 14 R CA -0.239 56.127 56.100 0.444 0.000 1.140 14 R CB 0.877 31.393 30.300 0.360 0.000 1.073 14 R HN 0.527 nan 8.270 nan 0.000 0.527 15 T N 1.153 115.960 114.554 0.423 0.000 2.900 15 T HA 0.160 4.510 4.350 -0.000 0.000 0.295 15 T C 0.655 175.395 174.700 0.066 0.000 1.044 15 T CA -0.653 61.533 62.100 0.144 0.000 0.995 15 T CB 1.699 70.487 68.868 -0.134 0.000 1.072 15 T HN 0.416 nan 8.240 nan 0.000 0.473 16 L N 3.723 124.710 121.223 -0.393 0.000 2.017 16 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 16 L C 2.442 179.052 176.870 -0.434 0.000 1.073 16 L CA 2.491 56.688 54.840 -1.071 0.000 0.745 16 L CB -0.899 40.506 42.059 -1.090 0.000 0.894 16 L HN 0.797 nan 8.230 nan 0.000 0.432 17 A N -1.181 121.498 122.820 -0.234 0.000 2.019 17 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 17 A C 2.415 179.958 177.584 -0.067 0.000 1.164 17 A CA 1.786 53.742 52.037 -0.136 0.000 0.644 17 A CB -0.865 18.075 19.000 -0.099 0.000 0.805 17 A HN 0.689 nan 8.150 nan 0.000 0.449 18 S N -1.060 114.623 115.700 -0.029 0.000 2.421 18 S HA 0.001 4.470 4.470 -0.000 0.000 0.224 18 S C 1.077 175.716 174.600 0.065 0.000 1.035 18 S CA 1.204 59.419 58.200 0.024 0.000 0.953 18 S CB -0.526 62.702 63.200 0.048 0.000 0.810 18 S HN 0.837 nan 8.310 nan 0.000 0.497 19 T N -1.241 113.389 114.554 0.127 0.000 3.732 19 T HA 0.437 4.787 4.350 -0.000 0.000 0.234 19 T C -2.017 172.838 174.700 0.257 0.000 1.146 19 T CA -1.251 60.954 62.100 0.175 0.000 1.454 19 T CB 1.275 70.268 68.868 0.207 0.000 0.910 19 T HN 0.065 nan 8.240 nan 0.000 0.640 20 P HA -0.146 nan 4.420 nan 0.000 0.217 20 P C 1.669 179.093 177.300 0.207 0.000 1.148 20 P CA 1.386 64.546 63.100 0.099 0.000 0.828 20 P CB -0.097 31.594 31.700 -0.015 0.000 0.783 21 A N -0.461 122.446 122.820 0.145 0.000 2.178 21 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 21 A C 2.123 179.776 177.584 0.115 0.000 1.157 21 A CA 0.944 53.047 52.037 0.111 0.000 0.689 21 A CB -1.301 17.738 19.000 0.064 0.000 0.787 21 A HN 0.219 nan 8.150 nan 0.000 0.465 22 L N -2.341 118.982 121.223 0.168 0.000 2.667 22 L HA 0.181 4.520 4.340 -0.000 0.000 0.232 22 L C -0.320 176.516 176.870 -0.056 0.000 1.138 22 L CA -0.533 54.318 54.840 0.017 0.000 0.921 22 L CB 0.026 42.033 42.059 -0.086 0.000 1.180 22 L HN 0.440 nan 8.230 nan 0.000 0.487 23 W N 0.470 121.776 121.300 0.010 0.000 2.606 23 W HA 0.655 5.314 4.660 -0.001 0.000 0.332 23 W C 0.002 176.578 176.519 0.095 0.000 1.052 23 W CA -0.494 56.890 57.345 0.066 0.000 1.223 23 W CB 1.459 30.981 29.460 0.102 0.000 1.383 23 W HN -0.207 nan 8.180 nan 0.000 0.524 24 A N 1.636 124.644 122.820 0.314 0.000 2.355 24 A HA 0.872 5.191 4.320 -0.000 0.000 0.324 24 A C -0.727 177.013 177.584 0.259 0.000 1.117 24 A CA -0.644 51.533 52.037 0.233 0.000 0.785 24 A CB 1.183 20.279 19.000 0.159 0.000 1.254 24 A HN 0.421 nan 8.150 nan 0.000 0.453 25 S N 0.310 116.107 115.700 0.162 0.000 2.537 25 S HA 0.702 5.172 4.470 -0.000 0.000 0.301 25 S C -0.595 174.006 174.600 0.002 0.000 1.092 25 S CA -0.297 57.925 58.200 0.036 0.000 1.048 25 S CB 1.000 64.176 63.200 -0.040 0.000 1.053 25 S HN 0.518 nan 8.310 nan 0.000 0.501 26 I N 2.891 123.426 120.570 -0.058 0.000 2.418 26 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 26 I C -2.604 173.459 176.117 -0.090 0.000 1.008 26 I CA -2.596 58.677 61.300 -0.046 0.000 1.104 26 I CB 2.119 40.100 38.000 -0.033 0.000 1.264 26 I HN 0.307 nan 8.210 nan 0.000 0.438 27 P HA -0.049 nan 4.420 nan 0.000 0.258 27 P C -0.836 176.412 177.300 -0.086 0.000 1.187 27 P CA 0.158 63.215 63.100 -0.072 0.000 0.767 27 P CB 0.149 31.822 31.700 -0.046 0.000 0.770 28 C N 6.122 125.358 119.300 -0.107 0.000 3.029 28 C HA 0.333 4.793 4.460 -0.000 0.000 0.396 28 C C -2.885 172.033 174.990 -0.119 0.000 1.072 28 C CA -1.737 57.210 59.018 -0.118 0.000 1.269 28 C CB 0.590 28.237 27.740 -0.155 0.000 1.684 28 C HN 0.417 nan 8.230 nan 0.000 0.510 29 P HA 0.296 nan 4.420 nan 0.000 0.271 29 P C 0.450 177.685 177.300 -0.108 0.000 1.218 29 P CA 0.029 63.073 63.100 -0.095 0.000 0.780 29 P CB 0.556 32.204 31.700 -0.086 0.000 0.901 30 R N 0.981 121.424 120.500 -0.095 0.000 2.293 30 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 30 R C 1.704 177.939 176.300 -0.108 0.000 1.091 30 R CA 1.468 57.509 56.100 -0.098 0.000 1.004 30 R CB -0.588 29.668 30.300 -0.073 0.000 0.865 30 R HN 0.574 nan 8.270 nan 0.000 0.469 31 S N 0.239 115.872 115.700 -0.113 0.000 2.496 31 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 31 S C 1.512 176.008 174.600 -0.174 0.000 0.996 31 S CA 0.391 58.507 58.200 -0.140 0.000 0.927 31 S CB 0.271 63.395 63.200 -0.128 0.000 0.774 31 S HN 0.169 nan 8.310 nan 0.000 0.524 32 E N 0.265 120.380 120.200 -0.143 0.000 2.415 32 E HA 0.384 4.733 4.350 -0.000 0.000 0.197 32 E C -0.246 176.281 176.600 -0.122 0.000 1.007 32 E CA 0.121 56.444 56.400 -0.129 0.000 0.890 32 E CB 0.594 30.232 29.700 -0.104 0.000 0.891 32 E HN 0.489 nan 8.360 nan 0.000 0.496 33 L N 0.161 121.295 121.223 -0.149 0.000 2.549 33 L HA 0.390 4.730 4.340 -0.000 0.000 0.259 33 L C -1.751 175.016 176.870 -0.171 0.000 0.934 33 L CA -0.352 54.378 54.840 -0.183 0.000 0.865 33 L CB 1.814 43.685 42.059 -0.313 0.000 1.352 33 L HN -0.339 nan 8.230 nan 0.000 0.410 34 R N 5.479 125.890 120.500 -0.149 0.000 2.472 34 R HA 0.405 4.744 4.340 -0.000 0.000 0.294 34 R C 0.633 176.823 176.300 -0.183 0.000 1.243 34 R CA -0.457 55.571 56.100 -0.120 0.000 1.023 34 R CB 1.146 31.419 30.300 -0.045 0.000 1.157 34 R HN 0.873 nan 8.270 nan 0.000 0.530 35 L N 1.214 122.283 121.223 -0.257 0.000 2.013 35 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 35 L C 1.978 178.469 176.870 -0.632 0.000 1.073 35 L CA 1.964 56.534 54.840 -0.450 0.000 0.753 35 L CB -0.231 41.564 42.059 -0.440 0.000 0.890 35 L HN 0.548 nan 8.230 nan 0.000 0.432 36 D N 0.260 120.478 120.400 -0.303 0.000 2.263 36 D HA -0.211 4.428 4.640 -0.000 0.000 0.208 36 D C 1.958 178.199 176.300 -0.098 0.000 0.971 36 D CA 1.285 55.226 54.000 -0.099 0.000 0.867 36 D CB -0.253 40.704 40.800 0.262 0.000 0.929 36 D HN 0.410 nan 8.370 nan 0.000 0.492 37 L N -0.092 121.081 121.223 -0.083 0.000 2.554 37 L HA 0.085 4.425 4.340 -0.000 0.000 0.225 37 L C 2.137 178.971 176.870 -0.059 0.000 1.104 37 L CA -0.056 54.789 54.840 0.010 0.000 0.866 37 L CB 0.585 42.711 42.059 0.110 0.000 1.047 37 L HN -0.081 nan 8.230 nan 0.000 0.468 38 V N -0.803 119.006 119.914 -0.174 0.000 2.743 38 V HA -0.029 4.091 4.120 -0.000 0.000 0.237 38 V C 2.152 178.097 176.094 -0.249 0.000 1.113 38 V CA 0.384 62.578 62.300 -0.177 0.000 1.141 38 V CB 0.138 31.872 31.823 -0.149 0.000 0.873 38 V HN 0.198 nan 8.190 nan 0.000 0.486 39 L N 1.372 122.335 121.223 -0.433 0.000 2.079 39 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 39 L C -0.433 176.343 176.870 -0.157 0.000 1.081 39 L CA 1.744 56.324 54.840 -0.433 0.000 0.752 39 L CB -1.450 40.138 42.059 -0.785 0.000 0.896 39 L HN 0.443 nan 8.230 nan 0.000 0.433 40 P HA 0.087 nan 4.420 nan 0.000 0.278 40 P C 0.842 178.189 177.300 0.079 0.000 1.502 40 P CA 0.321 63.481 63.100 0.100 0.000 1.114 40 P CB 0.404 32.262 31.700 0.263 0.000 1.541 41 S N -1.129 114.576 115.700 0.008 0.000 2.603 41 S HA 0.319 4.789 4.470 -0.000 0.000 0.220 41 S C 1.498 176.142 174.600 0.074 0.000 0.967 41 S CA 0.560 58.786 58.200 0.044 0.000 0.920 41 S CB -1.145 62.067 63.200 0.021 0.000 0.773 41 S HN 0.267 nan 8.310 nan 0.000 0.529 42 G N 0.393 109.211 108.800 0.030 0.000 2.134 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.209 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.209 42 G C 0.444 175.294 174.900 -0.083 0.000 0.993 42 G CA 0.347 45.489 45.100 0.070 0.000 0.669 42 G HN 0.526 nan 8.290 nan 0.000 0.519 43 Q N -0.501 119.153 119.800 -0.243 0.000 2.252 43 Q HA 0.341 4.681 4.340 -0.000 0.000 0.195 43 Q C 1.417 177.141 176.000 -0.460 0.000 0.974 43 Q CA 0.969 56.661 55.803 -0.184 0.000 0.846 43 Q CB 0.341 28.974 28.738 -0.174 0.000 0.943 43 Q HN 0.447 nan 8.270 nan 0.000 0.516 44 S N -0.854 114.571 115.700 -0.460 0.000 2.509 44 S HA 0.399 4.869 4.470 -0.000 0.000 0.297 44 S C -0.571 173.725 174.600 -0.506 0.000 1.118 44 S CA -0.689 57.301 58.200 -0.349 0.000 1.074 44 S CB 0.499 63.796 63.200 0.161 0.000 1.038 44 S HN 0.230 nan 8.310 nan 0.000 0.498 45 F N 2.298 122.335 119.950 0.144 0.000 2.698 45 F HA 0.449 4.976 4.527 -0.000 0.000 0.304 45 F C 1.760 177.649 175.800 0.149 0.000 1.108 45 F CA -0.598 57.481 58.000 0.131 0.000 1.263 45 F CB 0.446 39.464 39.000 0.029 0.000 1.013 45 F HN 0.368 nan 8.300 nan 0.000 0.532 46 R N -0.454 120.182 120.500 0.227 0.000 2.359 46 R HA 0.104 4.444 4.340 -0.000 0.000 0.231 46 R C -1.166 175.033 176.300 -0.168 0.000 0.913 46 R CA 0.105 56.212 56.100 0.011 0.000 1.075 46 R CB -0.341 29.874 30.300 -0.142 0.000 1.087 46 R HN 0.219 nan 8.270 nan 0.000 0.515 47 W N 0.650 122.123 121.300 0.288 0.000 2.702 47 W HA 0.492 5.152 4.660 -0.000 0.000 0.331 47 W C 0.208 177.008 176.519 0.469 0.000 1.049 47 W CA -0.679 56.901 57.345 0.393 0.000 1.230 47 W CB 1.338 31.039 29.460 0.401 0.000 1.408 47 W HN -0.358 nan 8.180 nan 0.000 0.492 48 R N 1.152 122.048 120.500 0.659 0.000 2.621 48 R HA 0.174 4.513 4.340 -0.000 0.000 0.284 48 R C -0.697 175.680 176.300 0.128 0.000 0.998 48 R CA -1.142 55.189 56.100 0.386 0.000 0.895 48 R CB 2.466 32.896 30.300 0.216 0.000 1.195 48 R HN 0.557 nan 8.270 nan 0.000 0.450 49 E N 2.950 122.897 120.200 -0.422 0.000 1.972 49 E HA -0.039 4.311 4.350 -0.000 0.000 0.292 49 E C 0.334 176.734 176.600 -0.334 0.000 1.193 49 E CA -0.107 55.798 56.400 -0.825 0.000 1.228 49 E CB 0.497 29.362 29.700 -1.392 0.000 1.167 49 E HN 0.370 nan 8.360 nan 0.000 0.479 50 Q N 0.508 120.206 119.800 -0.170 0.000 2.364 50 Q HA -0.064 4.276 4.340 -0.000 0.000 0.209 50 Q C 0.413 176.300 176.000 -0.189 0.000 0.977 50 Q CA 0.678 56.346 55.803 -0.224 0.000 0.885 50 Q CB 0.300 28.750 28.738 -0.481 0.000 0.941 50 Q HN 0.286 nan 8.270 nan 0.000 0.464 51 S N -0.448 115.175 115.700 -0.127 0.000 2.546 51 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 51 S C -2.814 171.747 174.600 -0.064 0.000 1.121 51 S CA -1.684 56.457 58.200 -0.097 0.000 0.887 51 S CB 1.756 64.890 63.200 -0.110 0.000 1.094 51 S HN -0.259 nan 8.310 nan 0.000 0.474 52 P HA 0.140 nan 4.420 nan 0.000 0.257 52 P C 0.389 177.783 177.300 0.157 0.000 1.162 52 P CA 1.663 64.769 63.100 0.010 0.000 0.762 52 P CB 0.302 32.009 31.700 0.011 0.000 0.753 53 A N 2.828 125.703 122.820 0.093 0.000 3.413 53 A HA -0.257 4.063 4.320 -0.000 0.000 0.268 53 A C 0.046 177.725 177.584 0.159 0.000 1.128 53 A CA 1.153 53.292 52.037 0.171 0.000 1.062 53 A CB -2.759 16.331 19.000 0.150 0.000 1.121 53 A HN 0.698 nan 8.150 nan 0.000 0.895 54 H N -1.840 117.220 119.070 -0.018 0.000 2.587 54 H HA 0.534 5.090 4.556 -0.000 0.000 0.325 54 H C -0.651 174.702 175.328 0.042 0.000 1.012 54 H CA -0.342 55.800 56.048 0.156 0.000 1.213 54 H CB 0.422 30.313 29.762 0.215 0.000 1.431 54 H HN 0.452 nan 8.280 nan 0.000 0.492 55 W N 2.623 124.163 121.300 0.399 0.000 2.349 55 W HA 0.472 5.132 4.660 -0.000 0.000 0.309 55 W C -0.171 176.736 176.519 0.646 0.000 1.083 55 W CA -0.663 56.955 57.345 0.454 0.000 1.224 55 W CB 1.216 30.877 29.460 0.336 0.000 1.256 55 W HN 0.510 nan 8.180 nan 0.000 0.461 56 S N 2.455 118.615 115.700 0.768 0.000 2.482 56 S HA 0.989 5.458 4.470 -0.000 0.000 0.303 56 S C -0.204 174.684 174.600 0.481 0.000 1.091 56 S CA -0.554 58.037 58.200 0.653 0.000 1.057 56 S CB 2.164 65.684 63.200 0.534 0.000 1.031 56 S HN 0.780 nan 8.310 nan 0.000 0.485 57 G N 0.469 109.254 108.800 -0.025 0.000 2.554 57 G HA2 0.530 4.489 3.960 -0.000 0.000 0.306 57 G HA3 0.530 4.489 3.960 -0.000 0.000 0.306 57 G C -1.846 172.640 174.900 -0.691 0.000 1.320 57 G CA -0.594 44.137 45.100 -0.615 0.000 0.800 57 G HN 0.920 nan 8.290 nan 0.000 0.481 58 V N 0.582 120.122 119.914 -0.624 0.000 2.394 58 V HA 0.657 4.777 4.120 -0.000 0.000 0.282 58 V C -0.733 175.171 176.094 -0.316 0.000 1.031 58 V CA -0.559 61.567 62.300 -0.290 0.000 0.881 58 V CB 1.216 33.001 31.823 -0.063 0.000 0.982 58 V HN 0.712 nan 8.190 nan 0.000 0.451 59 L N 5.414 126.575 121.223 -0.103 0.000 2.457 59 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 59 L C 0.315 177.179 176.870 -0.009 0.000 0.979 59 L CA 0.063 54.799 54.840 -0.173 0.000 0.857 59 L CB 0.971 42.800 42.059 -0.382 0.000 1.213 59 L HN 1.065 nan 8.230 nan 0.000 0.418 60 A N 3.779 126.594 122.820 -0.009 0.000 2.648 60 A HA -0.131 4.189 4.320 -0.000 0.000 0.297 60 A C 0.711 178.352 177.584 0.095 0.000 1.467 60 A CA 0.933 53.002 52.037 0.055 0.000 0.731 60 A CB -2.068 16.965 19.000 0.056 0.000 1.085 60 A HN 0.998 nan 8.150 nan 0.000 0.437 61 D N -1.432 119.022 120.400 0.091 0.000 2.837 61 D HA -0.175 4.465 4.640 -0.000 0.000 0.230 61 D C 0.114 176.457 176.300 0.072 0.000 1.152 61 D CA 2.151 56.202 54.000 0.085 0.000 0.736 61 D CB -0.699 40.149 40.800 0.079 0.000 1.084 61 D HN 1.015 nan 8.370 nan 0.000 0.429 62 Q N -0.775 119.084 119.800 0.099 0.000 2.320 62 Q HA 0.427 4.767 4.340 -0.000 0.000 0.272 62 Q C -0.576 175.474 176.000 0.083 0.000 1.023 62 Q CA -0.746 55.098 55.803 0.069 0.000 0.855 62 Q CB 2.742 31.541 28.738 0.102 0.000 1.367 62 Q HN -0.081 nan 8.270 nan 0.000 0.406 63 V N 1.856 121.722 119.914 -0.079 0.000 2.555 63 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 63 V C -0.751 175.339 176.094 -0.007 0.000 1.044 63 V CA 0.116 62.309 62.300 -0.178 0.000 1.026 63 V CB -0.015 31.486 31.823 -0.535 0.000 0.981 63 V HN 0.618 nan 8.190 nan 0.000 0.480 64 W N 1.785 123.073 121.300 -0.020 0.000 2.962 64 W HA 0.673 5.333 4.660 -0.001 0.000 0.341 64 W C -0.130 176.577 176.519 0.313 0.000 1.155 64 W CA -0.459 56.985 57.345 0.164 0.000 1.165 64 W CB 2.072 31.669 29.460 0.228 0.000 1.435 64 W HN 0.375 nan 8.180 nan 0.000 0.546 65 T N 3.058 117.939 114.554 0.545 0.000 2.861 65 T HA 0.766 5.116 4.350 -0.000 0.000 0.287 65 T C -0.932 174.107 174.700 0.565 0.000 1.003 65 T CA -0.662 61.786 62.100 0.580 0.000 0.977 65 T CB 0.833 70.020 68.868 0.532 0.000 0.996 65 T HN 0.153 nan 8.240 nan 0.000 0.448 66 L N 1.770 123.410 121.223 0.695 0.000 2.401 66 L HA 0.852 5.192 4.340 -0.000 0.000 0.266 66 L C -0.106 177.073 176.870 0.514 0.000 0.991 66 L CA -0.772 54.432 54.840 0.606 0.000 0.818 66 L CB 2.509 44.800 42.059 0.388 0.000 1.321 66 L HN 0.606 nan 8.230 nan 0.000 0.413 67 T N 1.090 115.871 114.554 0.378 0.000 2.821 67 T HA 0.537 4.887 4.350 -0.000 0.000 0.306 67 T C -1.989 172.772 174.700 0.101 0.000 1.313 67 T CA -0.510 61.612 62.100 0.037 0.000 1.012 67 T CB 2.074 70.571 68.868 -0.617 0.000 1.298 67 T HN 0.745 nan 8.240 nan 0.000 0.502 68 Q N 0.725 120.554 119.800 0.048 0.000 2.421 68 Q HA 0.763 5.103 4.340 -0.000 0.000 0.280 68 Q C -0.931 175.121 176.000 0.087 0.000 1.085 68 Q CA -1.023 54.831 55.803 0.085 0.000 0.807 68 Q CB 1.953 30.672 28.738 -0.031 0.000 1.405 68 Q HN 0.697 nan 8.270 nan 0.000 0.419 69 T N -2.083 112.541 114.554 0.117 0.000 2.919 69 T HA 0.246 4.596 4.350 -0.000 0.000 0.282 69 T C 0.841 175.549 174.700 0.013 0.000 1.020 69 T CA -0.355 61.795 62.100 0.083 0.000 0.994 69 T CB 1.289 70.266 68.868 0.182 0.000 1.180 69 T HN 0.740 nan 8.240 nan 0.000 0.566 70 E N 0.576 120.778 120.200 0.003 0.000 2.114 70 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 70 E C 1.355 177.931 176.600 -0.040 0.000 1.008 70 E CA 1.783 58.170 56.400 -0.021 0.000 0.810 70 E CB -0.100 29.589 29.700 -0.017 0.000 0.739 70 E HN 0.676 nan 8.360 nan 0.000 0.456 71 E N -0.613 119.564 120.200 -0.039 0.000 2.630 71 E HA 0.176 4.525 4.350 -0.000 0.000 0.218 71 E C -0.330 176.213 176.600 -0.094 0.000 0.977 71 E CA -0.010 56.353 56.400 -0.061 0.000 1.038 71 E CB 0.878 30.550 29.700 -0.045 0.000 1.051 71 E HN 0.321 nan 8.360 nan 0.000 0.487 72 Q N 0.771 120.496 119.800 -0.126 0.000 2.359 72 Q HA 0.453 4.793 4.340 -0.000 0.000 0.274 72 Q C -1.205 174.585 176.000 -0.349 0.000 1.074 72 Q CA -0.898 54.750 55.803 -0.257 0.000 0.810 72 Q CB 2.840 31.359 28.738 -0.366 0.000 1.342 72 Q HN -0.047 nan 8.270 nan 0.000 0.427 73 L N 2.964 123.998 121.223 -0.315 0.000 2.262 73 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 73 L C -1.035 175.719 176.870 -0.195 0.000 1.035 73 L CA -0.047 54.660 54.840 -0.221 0.000 0.820 73 L CB 0.348 42.284 42.059 -0.205 0.000 1.204 73 L HN 0.564 nan 8.230 nan 0.000 0.424 74 H N 4.203 123.353 119.070 0.133 0.000 2.502 74 H HA 0.459 5.015 4.556 -0.000 0.000 0.327 74 H C -0.713 174.955 175.328 0.567 0.000 1.099 74 H CA -0.486 55.756 56.048 0.323 0.000 1.323 74 H CB 1.256 31.156 29.762 0.230 0.000 1.450 74 H HN 0.646 nan 8.280 nan 0.000 0.502 75 C N 1.667 121.358 119.300 0.651 0.000 2.712 75 C HA 0.572 5.032 4.460 -0.000 0.000 0.308 75 C C 0.517 175.527 174.990 0.034 0.000 1.201 75 C CA -0.709 58.582 59.018 0.455 0.000 1.554 75 C CB 1.954 29.994 27.740 0.500 0.000 2.117 75 C HN 0.827 nan 8.230 nan 0.000 0.480 76 T N 0.646 114.970 114.554 -0.383 0.000 2.956 76 T HA 0.670 5.019 4.350 -0.000 0.000 0.312 76 T C -1.706 172.509 174.700 -0.809 0.000 1.151 76 T CA -0.265 61.323 62.100 -0.854 0.000 1.024 76 T CB 1.583 69.407 68.868 -1.741 0.000 1.140 76 T HN 0.840 nan 8.240 nan 0.000 0.473 77 V N 5.277 124.556 119.914 -1.058 0.000 2.735 77 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 77 V C -1.742 173.815 176.094 -0.896 0.000 1.061 77 V CA -0.694 60.868 62.300 -1.231 0.000 0.913 77 V CB 1.575 32.376 31.823 -1.703 0.000 1.005 77 V HN 0.917 nan 8.190 nan 0.000 0.428 78 Y N 5.922 125.901 120.300 -0.535 0.000 2.326 78 Y HA 0.563 5.113 4.550 -0.000 0.000 0.337 78 Y C 1.272 176.992 175.900 -0.300 0.000 1.023 78 Y CA -0.578 57.309 58.100 -0.355 0.000 1.143 78 Y CB 1.460 39.734 38.460 -0.309 0.000 1.183 78 Y HN 0.551 nan 8.280 nan 0.000 0.485 79 R N 1.944 122.366 120.500 -0.131 0.000 2.308 79 R HA 0.343 4.683 4.340 -0.000 0.000 0.202 79 R C 0.756 177.017 176.300 -0.065 0.000 0.898 79 R CA 0.334 56.367 56.100 -0.112 0.000 1.046 79 R CB 0.409 30.633 30.300 -0.127 0.000 1.026 79 R HN 0.980 nan 8.270 nan 0.000 0.512 80 G N 2.133 110.907 108.800 -0.043 0.000 2.660 80 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 80 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 80 G C -0.283 174.596 174.900 -0.034 0.000 1.345 80 G CA -0.026 45.053 45.100 -0.036 0.000 0.877 80 G HN 0.357 nan 8.290 nan 0.000 0.549 81 D N -0.506 119.876 120.400 -0.030 0.000 2.355 81 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 81 D C 1.666 177.950 176.300 -0.026 0.000 1.004 81 D CA 1.132 55.116 54.000 -0.026 0.000 0.880 81 D CB 0.048 40.834 40.800 -0.022 0.000 0.911 81 D HN 0.624 nan 8.370 nan 0.000 0.528 82 K N -0.571 119.812 120.400 -0.029 0.000 2.400 82 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 82 K C 0.305 176.888 176.600 -0.029 0.000 1.033 82 K CA 0.077 56.349 56.287 -0.026 0.000 1.021 82 K CB 0.472 32.958 32.500 -0.024 0.000 0.808 82 K HN 0.007 nan 8.250 nan 0.000 0.505 83 S N 0.465 116.143 115.700 -0.037 0.000 2.546 83 S HA 0.102 4.572 4.470 -0.000 0.000 0.274 83 S C -1.447 173.125 174.600 -0.048 0.000 1.121 83 S CA -0.879 57.296 58.200 -0.041 0.000 0.887 83 S CB 1.536 64.706 63.200 -0.049 0.000 1.094 83 S HN 0.196 nan 8.310 nan 0.000 0.474 84 Q N 2.515 122.288 119.800 -0.044 0.000 2.315 84 Q HA 0.377 4.717 4.340 -0.000 0.000 0.289 84 Q C -0.031 175.929 176.000 -0.068 0.000 1.044 84 Q CA -0.106 55.669 55.803 -0.046 0.000 0.920 84 Q CB 0.538 29.254 28.738 -0.037 0.000 1.214 84 Q HN 0.780 nan 8.270 nan 0.000 0.392 85 A N 3.658 126.435 122.820 -0.072 0.000 2.492 85 A HA 0.405 4.725 4.320 -0.000 0.000 0.254 85 A C -0.480 177.042 177.584 -0.103 0.000 1.091 85 A CA 0.461 52.434 52.037 -0.106 0.000 0.768 85 A CB 0.097 19.039 19.000 -0.096 0.000 1.028 85 A HN 0.807 nan 8.150 nan 0.000 0.498 86 S N 2.366 117.983 115.700 -0.138 0.000 2.567 86 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 86 S C -0.529 173.981 174.600 -0.150 0.000 1.152 86 S CA -1.123 57.010 58.200 -0.111 0.000 0.835 86 S CB 0.813 63.967 63.200 -0.077 0.000 1.115 86 S HN 0.816 nan 8.310 nan 0.000 0.459 87 R N 0.737 121.177 120.500 -0.099 0.000 2.756 87 R HA 0.300 4.640 4.340 -0.000 0.000 0.264 87 R C -2.479 173.763 176.300 -0.096 0.000 1.026 87 R CA -1.032 55.012 56.100 -0.093 0.000 1.121 87 R CB -0.504 29.795 30.300 -0.003 0.000 0.999 87 R HN 0.425 nan 8.270 nan 0.000 0.449 88 P HA -0.054 nan 4.420 nan 0.000 0.267 88 P C -0.237 177.088 177.300 0.042 0.000 1.200 88 P CA 0.236 63.318 63.100 -0.030 0.000 0.772 88 P CB 0.550 32.335 31.700 0.141 0.000 0.855 89 T N 0.206 114.793 114.554 0.054 0.000 2.847 89 T HA 0.282 4.632 4.350 -0.000 0.000 0.279 89 T C -1.867 172.885 174.700 0.085 0.000 0.984 89 T CA -1.814 60.319 62.100 0.055 0.000 0.988 89 T CB 0.167 69.058 68.868 0.040 0.000 1.040 89 T HN 0.126 nan 8.240 nan 0.000 0.528 90 P HA -0.104 nan 4.420 nan 0.000 0.216 90 P C 1.178 178.525 177.300 0.077 0.000 1.153 90 P CA 1.110 64.250 63.100 0.067 0.000 0.858 90 P CB 0.010 31.739 31.700 0.048 0.000 0.789 91 D N -0.652 119.793 120.400 0.075 0.000 2.117 91 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 91 D C 1.872 178.239 176.300 0.112 0.000 0.982 91 D CA 1.073 55.120 54.000 0.079 0.000 0.828 91 D CB -0.311 40.529 40.800 0.067 0.000 0.967 91 D HN 0.345 nan 8.370 nan 0.000 0.464 92 E N 0.668 120.962 120.200 0.157 0.000 2.058 92 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 92 E C 2.469 179.221 176.600 0.253 0.000 0.997 92 E CA 0.496 57.061 56.400 0.275 0.000 0.801 92 E CB -0.138 29.777 29.700 0.358 0.000 0.746 92 E HN 0.249 nan 8.360 nan 0.000 0.450 93 L N 0.864 122.219 121.223 0.219 0.000 2.079 93 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 93 L C 2.543 179.453 176.870 0.066 0.000 1.081 93 L CA 1.016 55.941 54.840 0.142 0.000 0.752 93 L CB -0.279 41.858 42.059 0.131 0.000 0.896 93 L HN 0.103 nan 8.230 nan 0.000 0.433 94 E N 0.247 120.490 120.200 0.072 0.000 2.153 94 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 94 E C 2.119 178.745 176.600 0.043 0.000 0.988 94 E CA 1.294 57.727 56.400 0.054 0.000 0.811 94 E CB -0.082 29.651 29.700 0.055 0.000 0.746 94 E HN 0.405 nan 8.360 nan 0.000 0.466 95 A N -0.243 122.598 122.820 0.035 0.000 1.902 95 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 95 A C 2.439 179.994 177.584 -0.050 0.000 1.181 95 A CA 1.535 53.575 52.037 0.006 0.000 0.623 95 A CB -0.630 18.381 19.000 0.018 0.000 0.818 95 A HN 0.180 nan 8.150 nan 0.000 0.443 96 V N 0.164 119.999 119.914 -0.131 0.000 2.343 96 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 96 V C 2.604 178.776 176.094 0.131 0.000 1.051 96 V CA 2.151 64.379 62.300 -0.119 0.000 1.036 96 V CB -0.858 30.832 31.823 -0.222 0.000 0.654 96 V HN 0.521 nan 8.190 nan 0.000 0.451 97 R N 0.257 120.813 120.500 0.094 0.000 2.105 97 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 97 R C 2.376 178.752 176.300 0.127 0.000 1.135 97 R CA 1.516 57.687 56.100 0.119 0.000 0.967 97 R CB -0.349 29.991 30.300 0.067 0.000 0.861 97 R HN 0.533 nan 8.270 nan 0.000 0.442 98 K N -0.427 120.030 120.400 0.094 0.000 2.097 98 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 98 K C 1.970 178.615 176.600 0.076 0.000 1.050 98 K CA 1.171 57.507 56.287 0.082 0.000 0.938 98 K CB -0.293 32.246 32.500 0.066 0.000 0.718 98 K HN 0.128 nan 8.250 nan 0.000 0.442 99 Y N 0.706 120.947 120.300 -0.098 0.000 2.165 99 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 99 Y C 1.432 177.142 175.900 -0.317 0.000 1.155 99 Y CA 1.543 59.495 58.100 -0.248 0.000 1.164 99 Y CB -0.210 38.007 38.460 -0.405 0.000 0.978 99 Y HN -0.061 nan 8.280 nan 0.000 0.513 100 F N 0.375 120.275 119.950 -0.083 0.000 2.765 100 F HA 0.102 4.628 4.527 -0.000 0.000 0.302 100 F C 0.779 176.507 175.800 -0.121 0.000 1.111 100 F CA 0.376 58.260 58.000 -0.193 0.000 1.359 100 F CB -0.260 38.662 39.000 -0.129 0.000 1.097 100 F HN -0.030 nan 8.300 nan 0.000 0.577 101 Q N 0.548 120.405 119.800 0.095 0.000 2.451 101 Q HA -0.244 4.096 4.340 -0.000 0.000 0.305 101 Q C 1.048 177.159 176.000 0.185 0.000 1.345 101 Q CA 0.095 55.988 55.803 0.150 0.000 0.854 101 Q CB -1.851 27.015 28.738 0.214 0.000 1.162 101 Q HN 0.560 nan 8.270 nan 0.000 0.440 102 L N -0.422 120.882 121.223 0.135 0.000 2.450 102 L HA -0.155 4.184 4.340 -0.000 0.000 0.224 102 L C 1.658 178.568 176.870 0.066 0.000 1.149 102 L CA 0.776 55.668 54.840 0.087 0.000 0.816 102 L CB -0.217 41.869 42.059 0.045 0.000 0.932 102 L HN 0.294 nan 8.230 nan 0.000 0.449 103 D N -0.182 120.264 120.400 0.077 0.000 2.310 103 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 103 D C 0.748 177.066 176.300 0.030 0.000 0.965 103 D CA 0.620 54.647 54.000 0.045 0.000 0.879 103 D CB 0.183 41.012 40.800 0.047 0.000 0.921 103 D HN 0.093 nan 8.370 nan 0.000 0.510 104 V N 1.387 121.345 119.914 0.074 0.000 2.461 104 V HA 0.075 4.195 4.120 -0.000 0.000 0.275 104 V C 0.636 176.717 176.094 -0.021 0.000 1.047 104 V CA -0.177 62.127 62.300 0.008 0.000 0.955 104 V CB 1.551 33.412 31.823 0.063 0.000 0.988 104 V HN -0.094 nan 8.190 nan 0.000 0.471 105 T N 6.554 121.042 114.554 -0.110 0.000 2.776 105 T HA 0.126 4.475 4.350 -0.000 0.000 0.292 105 T C 1.001 175.614 174.700 -0.146 0.000 0.921 105 T CA -0.145 61.886 62.100 -0.115 0.000 1.038 105 T CB 0.562 69.347 68.868 -0.138 0.000 0.910 105 T HN 0.522 nan 8.240 nan 0.000 0.536 106 L N 4.628 125.806 121.223 -0.075 0.000 2.079 106 L HA -0.038 4.301 4.340 -0.000 0.000 0.210 106 L C 2.496 179.294 176.870 -0.120 0.000 1.081 106 L CA 1.909 56.720 54.840 -0.048 0.000 0.752 106 L CB -0.902 41.143 42.059 -0.022 0.000 0.896 106 L HN 0.718 nan 8.230 nan 0.000 0.433 107 A N -0.357 122.374 122.820 -0.147 0.000 1.903 107 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 107 A C 2.154 179.686 177.584 -0.088 0.000 1.191 107 A CA 2.223 54.189 52.037 -0.119 0.000 0.638 107 A CB -0.801 18.125 19.000 -0.124 0.000 0.823 107 A HN 0.750 nan 8.150 nan 0.000 0.451 108 Q N -0.582 119.122 119.800 -0.160 0.000 2.167 108 Q HA -0.031 4.308 4.340 -0.000 0.000 0.202 108 Q C 1.968 177.797 176.000 -0.285 0.000 0.970 108 Q CA 1.433 57.133 55.803 -0.171 0.000 0.855 108 Q CB -0.463 28.145 28.738 -0.218 0.000 0.911 108 Q HN 0.622 nan 8.270 nan 0.000 0.438 109 L N -0.580 120.348 121.223 -0.492 0.000 2.023 109 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 109 L C 2.302 178.522 176.870 -1.082 0.000 1.073 109 L CA 1.115 55.305 54.840 -1.084 0.000 0.745 109 L CB -0.525 40.730 42.059 -1.339 0.000 0.900 109 L HN 0.131 nan 8.230 nan 0.000 0.435 110 Y N -0.341 119.636 120.300 -0.538 0.000 2.207 110 Y HA -0.322 4.228 4.550 -0.000 0.000 0.287 110 Y C 2.830 178.757 175.900 0.046 0.000 1.156 110 Y CA 1.907 60.031 58.100 0.039 0.000 1.182 110 Y CB -0.632 37.965 38.460 0.229 0.000 0.979 110 Y HN 0.263 nan 8.280 nan 0.000 0.521 111 H N -1.463 117.625 119.070 0.030 0.000 2.321 111 H HA -0.188 4.368 4.556 -0.000 0.000 0.300 111 H C 2.314 177.618 175.328 -0.041 0.000 1.087 111 H CA 2.417 58.472 56.048 0.012 0.000 1.319 111 H CB -0.453 29.290 29.762 -0.032 0.000 1.379 111 H HN 0.399 nan 8.280 nan 0.000 0.501 112 H N -0.449 118.428 119.070 -0.322 0.000 2.293 112 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 112 H C 1.806 176.998 175.328 -0.228 0.000 1.082 112 H CA 2.213 58.044 56.048 -0.363 0.000 1.308 112 H CB -0.558 28.956 29.762 -0.413 0.000 1.375 112 H HN 0.402 nan 8.280 nan 0.000 0.495 113 W N 0.611 121.619 121.300 -0.485 0.000 2.338 113 W HA -0.031 4.628 4.660 -0.000 0.000 0.304 113 W C 2.783 179.035 176.519 -0.446 0.000 1.212 113 W CA 1.325 58.235 57.345 -0.725 0.000 1.264 113 W CB -1.361 27.184 29.460 -1.524 0.000 1.142 113 W HN 0.456 nan 8.180 nan 0.000 0.512 114 G N 0.105 108.906 108.800 0.002 0.000 2.422 114 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.218 114 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.218 114 G C 1.662 176.579 174.900 0.029 0.000 1.140 114 G CA 1.610 46.816 45.100 0.176 0.000 0.775 114 G HN 0.318 nan 8.290 nan 0.000 0.545 115 S N 0.294 115.912 115.700 -0.137 0.000 2.453 115 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 115 S C 1.948 176.490 174.600 -0.097 0.000 1.005 115 S CA 1.433 59.540 58.200 -0.155 0.000 0.949 115 S CB -0.101 62.931 63.200 -0.281 0.000 0.774 115 S HN 0.702 nan 8.310 nan 0.000 0.510 116 V N -2.057 117.790 119.914 -0.111 0.000 3.427 116 V HA 0.478 4.598 4.120 -0.000 0.000 0.305 116 V C -0.277 175.856 176.094 0.065 0.000 1.412 116 V CA 0.014 62.284 62.300 -0.051 0.000 1.086 116 V CB -0.042 31.708 31.823 -0.123 0.000 0.964 116 V HN 0.330 nan 8.190 nan 0.000 0.439 117 D N -0.321 120.166 120.400 0.145 0.000 2.319 117 D HA 0.319 4.958 4.640 -0.000 0.000 0.237 117 D C 0.769 177.240 176.300 0.284 0.000 1.353 117 D CA 0.165 54.341 54.000 0.293 0.000 0.992 117 D CB 1.805 42.914 40.800 0.514 0.000 1.368 117 D HN -0.003 nan 8.370 nan 0.000 0.564 118 S N 1.463 117.286 115.700 0.204 0.000 2.399 118 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 118 S C 1.672 176.365 174.600 0.156 0.000 1.022 118 S CA 0.712 59.005 58.200 0.154 0.000 0.983 118 S CB -0.296 62.967 63.200 0.106 0.000 0.803 118 S HN 0.654 nan 8.310 nan 0.000 0.480 119 H N 0.140 119.273 119.070 0.104 0.000 2.357 119 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 119 H C 2.056 177.460 175.328 0.127 0.000 1.082 119 H CA 1.568 57.639 56.048 0.038 0.000 1.342 119 H CB -0.403 29.259 29.762 -0.166 0.000 1.389 119 H HN 0.478 nan 8.280 nan 0.000 0.511 120 F N 1.714 121.712 119.950 0.081 0.000 2.134 120 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 120 F C 2.962 178.728 175.800 -0.057 0.000 1.097 120 F CA 1.815 59.818 58.000 0.005 0.000 1.264 120 F CB -0.290 38.782 39.000 0.118 0.000 1.001 120 F HN 0.203 nan 8.300 nan 0.000 0.479 121 Q N 0.407 120.351 119.800 0.239 0.000 2.096 121 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 121 Q C 2.171 178.172 176.000 0.001 0.000 0.982 121 Q CA 2.270 58.169 55.803 0.159 0.000 0.850 121 Q CB -0.255 28.578 28.738 0.158 0.000 0.901 121 Q HN 0.770 nan 8.270 nan 0.000 0.422 122 E N -1.179 118.980 120.200 -0.068 0.000 2.107 122 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 122 E C 1.848 178.370 176.600 -0.130 0.000 0.982 122 E CA 1.316 57.665 56.400 -0.084 0.000 0.809 122 E CB -0.233 29.418 29.700 -0.082 0.000 0.756 122 E HN 0.163 nan 8.360 nan 0.000 0.459 123 V N 1.626 121.370 119.914 -0.283 0.000 2.427 123 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 123 V C 2.607 178.629 176.094 -0.120 0.000 1.051 123 V CA 1.669 63.836 62.300 -0.222 0.000 1.048 123 V CB -0.652 30.909 31.823 -0.437 0.000 0.666 123 V HN 0.514 nan 8.190 nan 0.000 0.456 124 A N -0.789 121.827 122.820 -0.339 0.000 1.978 124 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 124 A C 2.161 179.809 177.584 0.107 0.000 1.170 124 A CA 2.039 53.991 52.037 -0.141 0.000 0.636 124 A CB -0.496 18.429 19.000 -0.125 0.000 0.810 124 A HN 0.634 nan 8.150 nan 0.000 0.448 125 Q N -0.949 118.874 119.800 0.040 0.000 2.096 125 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 125 Q C 2.136 178.118 176.000 -0.030 0.000 0.982 125 Q CA 1.874 57.693 55.803 0.026 0.000 0.850 125 Q CB -0.143 28.599 28.738 0.006 0.000 0.901 125 Q HN 0.696 nan 8.270 nan 0.000 0.422 126 K N -0.531 119.822 120.400 -0.077 0.000 2.356 126 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 126 K C -0.483 175.769 176.600 -0.579 0.000 1.037 126 K CA 0.116 56.211 56.287 -0.321 0.000 1.014 126 K CB 0.552 32.793 32.500 -0.431 0.000 0.815 126 K HN 0.010 nan 8.250 nan 0.000 0.507 127 F N 1.591 121.542 119.950 0.001 0.000 2.449 127 F HA 0.320 4.847 4.527 -0.000 0.000 0.344 127 F C -0.071 175.808 175.800 0.132 0.000 1.180 127 F CA -0.924 57.095 58.000 0.031 0.000 1.209 127 F CB 1.199 40.193 39.000 -0.010 0.000 1.440 127 F HN -0.146 nan 8.300 nan 0.000 0.526 128 Q N 0.195 120.085 119.800 0.150 0.000 2.212 128 Q HA 0.640 4.980 4.340 -0.000 0.000 0.238 128 Q C 1.013 177.018 176.000 0.009 0.000 0.955 128 Q CA 0.530 56.364 55.803 0.051 0.000 0.906 128 Q CB 1.620 30.316 28.738 -0.071 0.000 1.215 128 Q HN 0.746 nan 8.270 nan 0.000 0.478 129 G N 0.191 108.904 108.800 -0.144 0.000 2.198 129 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 129 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 129 G C -0.514 174.407 174.900 0.034 0.000 1.025 129 G CA 0.296 45.347 45.100 -0.082 0.000 0.769 129 G HN 0.412 nan 8.290 nan 0.000 0.507 130 V N 1.665 121.698 119.914 0.199 0.000 2.385 130 V HA 0.622 4.742 4.120 -0.000 0.000 0.269 130 V C 0.853 177.075 176.094 0.213 0.000 1.043 130 V CA 0.040 62.452 62.300 0.186 0.000 0.906 130 V CB 0.803 32.757 31.823 0.219 0.000 0.995 130 V HN 0.713 nan 8.190 nan 0.000 0.467 131 R N 4.229 124.752 120.500 0.037 0.000 2.930 131 R HA 0.836 5.176 4.340 -0.000 0.000 0.257 131 R C -1.357 174.697 176.300 -0.410 0.000 1.107 131 R CA -1.119 54.928 56.100 -0.088 0.000 0.999 131 R CB 1.659 31.932 30.300 -0.046 0.000 1.209 131 R HN 0.436 nan 8.270 nan 0.000 0.486 132 L N 1.796 122.425 121.223 -0.989 0.000 2.264 132 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 132 L C -0.766 175.633 176.870 -0.784 0.000 1.044 132 L CA -0.525 53.704 54.840 -1.019 0.000 0.807 132 L CB 1.151 42.195 42.059 -1.692 0.000 1.192 132 L HN 0.526 nan 8.230 nan 0.000 0.425 133 L N 4.649 125.504 121.223 -0.614 0.000 2.452 133 L HA 0.365 4.705 4.340 -0.000 0.000 0.267 133 L C 0.540 177.071 176.870 -0.565 0.000 1.188 133 L CA -0.217 54.178 54.840 -0.742 0.000 0.821 133 L CB 0.299 41.793 42.059 -0.941 0.000 1.102 133 L HN 0.616 nan 8.230 nan 0.000 0.470 134 R N 2.430 122.607 120.500 -0.538 0.000 2.278 134 R HA 0.259 4.599 4.340 -0.000 0.000 0.322 134 R C -0.731 175.475 176.300 -0.158 0.000 1.058 134 R CA -0.419 55.533 56.100 -0.247 0.000 0.991 134 R CB 0.601 30.834 30.300 -0.112 0.000 1.140 134 R HN 0.653 nan 8.270 nan 0.000 0.518 135 Q N 1.401 121.138 119.800 -0.105 0.000 2.249 135 Q HA 0.115 4.455 4.340 -0.000 0.000 0.226 135 Q C -0.720 175.304 176.000 0.039 0.000 0.983 135 Q CA -0.683 55.144 55.803 0.040 0.000 0.930 135 Q CB 1.150 29.905 28.738 0.028 0.000 1.193 135 Q HN 0.499 nan 8.270 nan 0.000 0.508 136 D N 0.061 120.490 120.400 0.047 0.000 2.345 136 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 136 D C -1.858 174.438 176.300 -0.007 0.000 1.108 136 D CA -1.541 52.471 54.000 0.019 0.000 0.894 136 D CB 1.067 41.874 40.800 0.012 0.000 1.203 136 D HN 0.119 nan 8.370 nan 0.000 0.430 137 P HA -0.171 nan 4.420 nan 0.000 0.214 137 P C 1.366 178.686 177.300 0.034 0.000 1.163 137 P CA 1.198 64.303 63.100 0.008 0.000 0.889 137 P CB 0.109 31.814 31.700 0.009 0.000 0.790 138 I N -0.702 119.920 120.570 0.085 0.000 2.179 138 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 138 I C 2.549 178.672 176.117 0.010 0.000 1.088 138 I CA 1.605 63.038 61.300 0.221 0.000 1.357 138 I CB -0.649 37.522 38.000 0.285 0.000 1.051 138 I HN 0.053 nan 8.210 nan 0.000 0.409 139 E N 0.315 120.272 120.200 -0.405 0.000 2.085 139 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 139 E C 2.395 178.683 176.600 -0.520 0.000 0.994 139 E CA 1.834 57.514 56.400 -1.200 0.000 0.801 139 E CB -0.102 29.139 29.700 -0.764 0.000 0.743 139 E HN 0.566 nan 8.360 nan 0.000 0.453 140 C N 0.113 119.332 119.300 -0.136 0.000 2.462 140 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 140 C C 2.679 177.802 174.990 0.221 0.000 1.253 140 C CA 0.890 59.975 59.018 0.111 0.000 1.713 140 C CB -1.219 26.598 27.740 0.128 0.000 2.049 140 C HN 0.650 nan 8.230 nan 0.000 0.477 141 L N 0.424 121.700 121.223 0.088 0.000 1.978 141 L HA -0.125 4.215 4.340 -0.000 0.000 0.218 141 L C 2.090 178.943 176.870 -0.028 0.000 1.075 141 L CA 2.476 57.306 54.840 -0.018 0.000 0.767 141 L CB -1.089 40.863 42.059 -0.179 0.000 0.890 141 L HN 0.390 nan 8.230 nan 0.000 0.434 142 F N -0.884 119.181 119.950 0.191 0.000 2.502 142 F HA -0.075 4.451 4.527 -0.000 0.000 0.298 142 F C 2.466 178.432 175.800 0.277 0.000 1.111 142 F CA 1.049 59.217 58.000 0.280 0.000 1.445 142 F CB -0.484 38.784 39.000 0.448 0.000 1.081 142 F HN 0.071 nan 8.300 nan 0.000 0.558 143 S N -0.443 115.464 115.700 0.345 0.000 2.371 143 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 143 S C 1.648 176.228 174.600 -0.033 0.000 1.029 143 S CA 0.951 59.252 58.200 0.168 0.000 0.978 143 S CB -0.430 62.822 63.200 0.087 0.000 0.833 143 S HN 0.295 nan 8.310 nan 0.000 0.466 144 F N 0.824 120.860 119.950 0.144 0.000 2.710 144 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 144 F C 1.665 177.485 175.800 0.032 0.000 1.137 144 F CA 0.364 58.415 58.000 0.085 0.000 1.444 144 F CB -0.182 38.872 39.000 0.090 0.000 1.111 144 F HN 0.159 nan 8.300 nan 0.000 0.580 145 I N -0.842 119.837 120.570 0.182 0.000 3.035 145 I HA -0.165 4.005 4.170 -0.000 0.000 0.271 145 I C 2.284 178.477 176.117 0.128 0.000 1.190 145 I CA 0.391 61.757 61.300 0.110 0.000 1.472 145 I CB -0.337 37.686 38.000 0.039 0.000 1.116 145 I HN 0.294 nan 8.210 nan 0.000 0.443 146 C N -0.678 118.698 119.300 0.127 0.000 2.472 146 C HA 0.191 4.650 4.460 -0.000 0.000 0.278 146 C C 1.199 176.180 174.990 -0.015 0.000 1.447 146 C CA -0.215 58.847 59.018 0.074 0.000 1.773 146 C CB -1.310 26.483 27.740 0.090 0.000 1.793 146 C HN 0.461 nan 8.230 nan 0.000 0.544 147 S N -0.140 115.545 115.700 -0.024 0.000 2.558 147 S HA 0.495 4.965 4.470 -0.000 0.000 0.277 147 S C -0.311 174.274 174.600 -0.025 0.000 1.143 147 S CA 0.322 58.484 58.200 -0.063 0.000 0.865 147 S CB 0.914 64.043 63.200 -0.117 0.000 1.102 147 S HN 1.160 nan 8.310 nan 0.000 0.454 148 S N 1.941 117.638 115.700 -0.006 0.000 2.634 148 S HA 0.281 4.751 4.470 -0.000 0.000 0.254 148 S C 0.518 175.133 174.600 0.024 0.000 1.299 148 S CA 0.563 58.787 58.200 0.040 0.000 0.974 148 S CB -0.182 63.053 63.200 0.058 0.000 1.001 148 S HN 1.147 nan 8.310 nan 0.000 0.584 149 N N -1.132 117.605 118.700 0.062 0.000 2.387 149 N HA 0.220 4.960 4.740 -0.000 0.000 0.259 149 N C 0.233 175.770 175.510 0.045 0.000 1.369 149 N CA -0.599 52.493 53.050 0.070 0.000 0.867 149 N CB 0.087 38.698 38.487 0.208 0.000 1.341 149 N HN 0.397 nan 8.380 nan 0.000 0.495 150 N N 0.734 119.445 118.700 0.019 0.000 2.166 150 N HA -0.078 4.661 4.740 -0.000 0.000 0.186 150 N C -0.565 174.926 175.510 -0.031 0.000 1.019 150 N CA 1.118 54.166 53.050 -0.003 0.000 0.856 150 N CB -0.183 38.305 38.487 0.001 0.000 0.993 150 N HN 0.448 nan 8.380 nan 0.000 0.426 151 N N -0.671 118.012 118.700 -0.028 0.000 2.352 151 N HA 0.337 5.076 4.740 -0.000 0.000 0.291 151 N C 0.703 176.202 175.510 -0.018 0.000 1.040 151 N CA -0.417 52.616 53.050 -0.028 0.000 0.864 151 N CB 2.379 40.851 38.487 -0.025 0.000 1.440 151 N HN -0.158 nan 8.380 nan 0.000 0.483 152 I N 0.871 121.460 120.570 0.032 0.000 2.179 152 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 152 I C 2.233 178.390 176.117 0.065 0.000 1.088 152 I CA 1.274 62.642 61.300 0.112 0.000 1.357 152 I CB -0.174 37.936 38.000 0.184 0.000 1.051 152 I HN 0.665 nan 8.210 nan 0.000 0.409 153 A N 0.683 123.535 122.820 0.053 0.000 1.978 153 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 153 A C 2.311 179.891 177.584 -0.007 0.000 1.170 153 A CA 2.064 54.126 52.037 0.041 0.000 0.636 153 A CB -0.530 18.492 19.000 0.036 0.000 0.810 153 A HN 0.311 nan 8.150 nan 0.000 0.448 154 R N 0.083 120.560 120.500 -0.038 0.000 2.055 154 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 154 R C 1.958 178.180 176.300 -0.129 0.000 1.143 154 R CA 1.811 57.871 56.100 -0.067 0.000 0.945 154 R CB -0.849 29.415 30.300 -0.059 0.000 0.841 154 R HN 0.503 nan 8.270 nan 0.000 0.429 155 I N 0.387 120.823 120.570 -0.223 0.000 2.567 155 I HA -0.232 3.937 4.170 -0.000 0.000 0.257 155 I C 0.981 176.823 176.117 -0.458 0.000 1.184 155 I CA 1.650 62.698 61.300 -0.420 0.000 1.451 155 I CB -0.109 37.459 38.000 -0.720 0.000 1.089 155 I HN 0.259 nan 8.210 nan 0.000 0.441 156 T N 0.313 114.708 114.554 -0.264 0.000 2.812 156 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 156 T C 1.660 176.345 174.700 -0.025 0.000 1.042 156 T CA 1.296 63.370 62.100 -0.043 0.000 1.140 156 T CB -0.547 68.397 68.868 0.127 0.000 0.870 156 T HN 0.612 nan 8.240 nan 0.000 0.445 157 G N 1.346 110.118 108.800 -0.047 0.000 2.408 157 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 157 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 157 G C 1.527 176.390 174.900 -0.062 0.000 1.150 157 G CA 0.479 45.554 45.100 -0.041 0.000 0.776 157 G HN 0.281 nan 8.290 nan 0.000 0.542 158 M N 0.549 120.096 119.600 -0.089 0.000 2.132 158 M HA 0.034 4.514 4.480 -0.000 0.000 0.263 158 M C 2.728 178.989 176.300 -0.065 0.000 1.065 158 M CA 0.651 55.900 55.300 -0.086 0.000 1.122 158 M CB -1.115 31.422 32.600 -0.105 0.000 1.365 158 M HN 0.099 nan 8.290 nan 0.000 0.411 159 V N 0.467 120.343 119.914 -0.064 0.000 2.343 159 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 159 V C 2.257 178.364 176.094 0.021 0.000 1.051 159 V CA 1.635 63.947 62.300 0.019 0.000 1.036 159 V CB -0.678 31.189 31.823 0.075 0.000 0.654 159 V HN 0.483 nan 8.190 nan 0.000 0.451 160 E N -0.180 120.019 120.200 -0.001 0.000 2.077 160 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 160 E C 2.477 179.022 176.600 -0.091 0.000 0.989 160 E CA 1.136 57.520 56.400 -0.028 0.000 0.800 160 E CB -0.161 29.523 29.700 -0.028 0.000 0.746 160 E HN 0.544 nan 8.360 nan 0.000 0.452 161 R N 0.340 120.786 120.500 -0.090 0.000 2.096 161 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 161 R C 2.479 178.709 176.300 -0.117 0.000 1.127 161 R CA 0.792 56.820 56.100 -0.120 0.000 0.968 161 R CB -0.349 29.887 30.300 -0.107 0.000 0.861 161 R HN 0.119 nan 8.270 nan 0.000 0.440 162 L N 0.515 121.693 121.223 -0.076 0.000 2.046 162 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 162 L C 2.008 178.813 176.870 -0.108 0.000 1.077 162 L CA 1.742 56.552 54.840 -0.049 0.000 0.747 162 L CB -0.433 41.598 42.059 -0.047 0.000 0.896 162 L HN 0.176 nan 8.230 nan 0.000 0.432 163 C N -0.181 119.024 119.300 -0.159 0.000 2.466 163 C HA -0.115 4.345 4.460 -0.000 0.000 0.278 163 C C 2.749 177.565 174.990 -0.289 0.000 1.288 163 C CA 0.795 59.703 59.018 -0.183 0.000 1.722 163 C CB -1.049 26.653 27.740 -0.064 0.000 2.017 163 C HN 0.776 nan 8.230 nan 0.000 0.488 164 Q N 1.184 120.705 119.800 -0.465 0.000 2.369 164 Q HA 0.022 4.362 4.340 -0.000 0.000 0.206 164 Q C 1.814 177.488 176.000 -0.544 0.000 0.963 164 Q CA 1.713 56.944 55.803 -0.953 0.000 0.894 164 Q CB -0.187 28.163 28.738 -0.646 0.000 0.965 164 Q HN 0.578 nan 8.270 nan 0.000 0.475 165 A N 0.026 122.653 122.820 -0.322 0.000 1.943 165 A HA 0.180 4.499 4.320 -0.000 0.000 0.213 165 A C 0.971 178.179 177.584 -0.626 0.000 1.181 165 A CA 0.437 52.261 52.037 -0.355 0.000 0.653 165 A CB 0.025 18.898 19.000 -0.212 0.000 0.833 165 A HN 0.426 nan 8.150 nan 0.000 0.451 166 F N -0.828 119.056 119.950 -0.110 0.000 2.781 166 F HA 0.357 4.884 4.527 -0.000 0.000 0.322 166 F C 1.088 176.825 175.800 -0.105 0.000 1.108 166 F CA -0.232 57.707 58.000 -0.102 0.000 1.179 166 F CB 0.658 39.580 39.000 -0.130 0.000 1.072 166 F HN 0.205 nan 8.300 nan 0.000 0.545 167 G N 1.001 109.820 108.800 0.031 0.000 2.371 167 G HA2 0.533 4.493 3.960 -0.000 0.000 0.326 167 G HA3 0.533 4.493 3.960 -0.000 0.000 0.326 167 G C -2.840 172.175 174.900 0.192 0.000 1.127 167 G CA -1.654 43.486 45.100 0.067 0.000 0.885 167 G HN -0.230 nan 8.290 nan 0.000 0.477 168 P HA 0.094 nan 4.420 nan 0.000 0.265 168 P C -0.023 177.251 177.300 -0.043 0.000 1.193 168 P CA -0.172 62.958 63.100 0.050 0.000 0.765 168 P CB 0.559 32.277 31.700 0.029 0.000 0.823 169 R N 3.725 124.118 120.500 -0.179 0.000 2.296 169 R HA 0.154 4.493 4.340 -0.000 0.000 0.323 169 R C 0.689 176.849 176.300 -0.234 0.000 1.067 169 R CA -0.027 55.794 56.100 -0.465 0.000 0.946 169 R CB -0.264 29.812 30.300 -0.373 0.000 0.991 169 R HN 0.491 nan 8.270 nan 0.000 0.448 170 L N 4.722 125.823 121.223 -0.202 0.000 2.116 170 L HA 0.306 4.645 4.340 -0.000 0.000 0.200 170 L C 1.108 177.923 176.870 -0.091 0.000 1.084 170 L CA 0.613 55.396 54.840 -0.096 0.000 0.766 170 L CB 0.027 42.059 42.059 -0.045 0.000 0.930 170 L HN 0.633 nan 8.230 nan 0.000 0.453 171 I N -1.940 118.583 120.570 -0.078 0.000 3.033 171 I HA 0.160 4.329 4.170 -0.000 0.000 0.306 171 I C -1.858 174.246 176.117 -0.021 0.000 1.473 171 I CA -0.579 60.678 61.300 -0.071 0.000 0.951 171 I CB 2.471 40.407 38.000 -0.106 0.000 1.338 171 I HN 0.004 nan 8.210 nan 0.000 0.518 172 Q N 4.610 124.385 119.800 -0.042 0.000 2.310 172 Q HA 0.640 4.979 4.340 -0.000 0.000 0.270 172 Q C -2.200 173.765 176.000 -0.058 0.000 1.025 172 Q CA -0.711 55.080 55.803 -0.021 0.000 0.772 172 Q CB 1.792 30.510 28.738 -0.034 0.000 1.253 172 Q HN 0.585 nan 8.270 nan 0.000 0.450 173 L N 4.746 125.933 121.223 -0.060 0.000 2.325 173 L HA 0.447 4.786 4.340 -0.000 0.000 0.281 173 L C -0.014 176.870 176.870 0.025 0.000 1.004 173 L CA -0.722 54.005 54.840 -0.188 0.000 0.823 173 L CB 1.399 43.015 42.059 -0.738 0.000 1.236 173 L HN 0.897 nan 8.230 nan 0.000 0.415 174 D N 1.418 121.856 120.400 0.063 0.000 3.845 174 D HA -0.267 4.373 4.640 -0.000 0.000 0.144 174 D C -0.015 176.327 176.300 0.071 0.000 0.889 174 D CA 1.695 55.763 54.000 0.112 0.000 1.096 174 D CB -0.115 40.820 40.800 0.226 0.000 0.515 174 D HN 0.666 nan 8.370 nan 0.000 0.525 175 D N 0.783 121.228 120.400 0.074 0.000 2.587 175 D HA 0.289 4.929 4.640 -0.000 0.000 0.233 175 D C -0.472 175.832 176.300 0.006 0.000 1.213 175 D CA 0.206 54.222 54.000 0.027 0.000 0.827 175 D CB 0.689 41.497 40.800 0.012 0.000 1.006 175 D HN -0.069 nan 8.370 nan 0.000 0.490 176 V N 0.755 120.679 119.914 0.016 0.000 2.483 176 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 176 V C 0.223 176.210 176.094 -0.179 0.000 1.027 176 V CA -0.605 61.632 62.300 -0.105 0.000 0.855 176 V CB 2.184 33.937 31.823 -0.116 0.000 0.995 176 V HN -0.080 nan 8.190 nan 0.000 0.424 177 T N 4.980 119.422 114.554 -0.187 0.000 2.743 177 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 177 T C -0.629 173.976 174.700 -0.158 0.000 0.972 177 T CA -0.089 61.943 62.100 -0.113 0.000 0.967 177 T CB 0.116 68.984 68.868 0.000 0.000 0.926 177 T HN 0.398 nan 8.240 nan 0.000 0.459 178 Y N 2.704 122.973 120.300 -0.051 0.000 2.299 178 Y HA 0.322 4.872 4.550 -0.000 0.000 0.326 178 Y C 1.273 177.111 175.900 -0.102 0.000 1.164 178 Y CA -0.378 57.705 58.100 -0.028 0.000 1.234 178 Y CB 0.768 39.170 38.460 -0.098 0.000 1.219 178 Y HN 0.565 nan 8.280 nan 0.000 0.497 179 H N 0.859 119.982 119.070 0.087 0.000 2.637 179 H HA 0.373 4.929 4.556 -0.000 0.000 0.363 179 H C 0.128 175.495 175.328 0.064 0.000 1.131 179 H CA -0.836 55.237 56.048 0.042 0.000 1.183 179 H CB 1.973 31.729 29.762 -0.010 0.000 1.637 179 H HN 0.906 nan 8.280 nan 0.000 0.531 180 G N 1.009 109.897 108.800 0.147 0.000 2.616 180 G HA2 0.179 4.139 3.960 -0.000 0.000 0.268 180 G HA3 0.179 4.139 3.960 -0.000 0.000 0.268 180 G C -0.693 174.307 174.900 0.167 0.000 1.213 180 G CA -0.352 44.835 45.100 0.144 0.000 0.926 180 G HN 0.401 nan 8.290 nan 0.000 0.523 181 F N 0.734 120.733 119.950 0.081 0.000 2.399 181 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 181 F C -1.657 174.184 175.800 0.068 0.000 1.106 181 F CA -1.879 56.169 58.000 0.081 0.000 1.196 181 F CB 1.126 40.177 39.000 0.085 0.000 1.163 181 F HN 0.135 nan 8.300 nan 0.000 0.547 182 P HA 0.040 nan 4.420 nan 0.000 0.266 182 P C -1.024 176.229 177.300 -0.078 0.000 1.195 182 P CA 0.026 62.951 63.100 -0.291 0.000 0.768 182 P CB 0.544 31.983 31.700 -0.436 0.000 0.838 183 S N 2.544 118.232 115.700 -0.019 0.000 2.645 183 S HA 0.154 4.623 4.470 -0.000 0.000 0.266 183 S C 1.060 175.623 174.600 -0.061 0.000 1.258 183 S CA -0.514 57.701 58.200 0.025 0.000 0.990 183 S CB 0.268 63.490 63.200 0.037 0.000 0.967 183 S HN 0.257 nan 8.310 nan 0.000 0.556 184 L N 1.304 122.517 121.223 -0.016 0.000 2.046 184 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 184 L C 2.827 179.656 176.870 -0.068 0.000 1.077 184 L CA 1.838 56.647 54.840 -0.051 0.000 0.747 184 L CB -1.144 40.955 42.059 0.066 0.000 0.896 184 L HN 0.845 nan 8.230 nan 0.000 0.432 185 Q N -1.109 118.676 119.800 -0.026 0.000 2.096 185 Q HA -0.211 4.128 4.340 -0.000 0.000 0.204 185 Q C 2.234 178.200 176.000 -0.056 0.000 0.982 185 Q CA 1.654 57.442 55.803 -0.025 0.000 0.850 185 Q CB -0.425 28.314 28.738 0.002 0.000 0.901 185 Q HN 0.644 nan 8.270 nan 0.000 0.422 186 A N 0.965 123.747 122.820 -0.063 0.000 1.898 186 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 186 A C 2.050 179.476 177.584 -0.264 0.000 1.181 186 A CA 1.040 53.038 52.037 -0.065 0.000 0.620 186 A CB -0.534 18.476 19.000 0.018 0.000 0.819 186 A HN 0.277 nan 8.150 nan 0.000 0.442 187 L N -1.135 119.883 121.223 -0.342 0.000 2.313 187 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 187 L C 2.793 179.470 176.870 -0.321 0.000 1.119 187 L CA 0.739 55.286 54.840 -0.489 0.000 0.809 187 L CB -0.326 41.371 42.059 -0.604 0.000 0.933 187 L HN 0.426 nan 8.230 nan 0.000 0.449 188 A N 0.209 122.914 122.820 -0.193 0.000 2.123 188 A HA 0.184 4.504 4.320 -0.000 0.000 0.214 188 A C 1.490 179.017 177.584 -0.094 0.000 1.152 188 A CA 0.553 52.529 52.037 -0.101 0.000 0.728 188 A CB -0.720 18.253 19.000 -0.046 0.000 0.814 188 A HN 0.329 nan 8.150 nan 0.000 0.464 189 G N 0.350 109.081 108.800 -0.116 0.000 2.690 189 G HA2 0.383 4.343 3.960 -0.000 0.000 0.239 189 G HA3 0.383 4.343 3.960 -0.000 0.000 0.239 189 G C -2.597 172.267 174.900 -0.060 0.000 1.233 189 G CA -0.606 44.455 45.100 -0.065 0.000 0.847 189 G HN 0.203 nan 8.290 nan 0.000 0.588 190 P HA 0.404 nan 4.420 nan 0.000 0.274 190 P C 0.640 177.955 177.300 0.026 0.000 1.246 190 P CA 1.123 64.223 63.100 -0.001 0.000 0.795 190 P CB 0.389 32.093 31.700 0.007 0.000 1.006 191 E N -1.512 118.707 120.200 0.033 0.000 3.547 191 E HA -0.256 4.094 4.350 -0.000 0.000 0.300 191 E C 1.143 177.825 176.600 0.137 0.000 0.857 191 E CA 1.553 57.997 56.400 0.073 0.000 1.039 191 E CB -2.777 26.967 29.700 0.073 0.000 1.524 191 E HN 0.200 nan 8.360 nan 0.000 0.457 192 V N 0.338 120.281 119.914 0.048 0.000 2.261 192 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 192 V C 2.469 178.592 176.094 0.048 0.000 1.047 192 V CA 2.660 64.935 62.300 -0.042 0.000 1.015 192 V CB -0.279 31.285 31.823 -0.431 0.000 0.642 192 V HN 0.793 nan 8.190 nan 0.000 0.446 193 E N 0.139 120.336 120.200 -0.005 0.000 2.049 193 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 193 E C 2.256 178.881 176.600 0.041 0.000 1.007 193 E CA 1.726 58.127 56.400 0.001 0.000 0.809 193 E CB -0.251 29.439 29.700 -0.016 0.000 0.749 193 E HN 0.535 nan 8.360 nan 0.000 0.450 194 A N 0.632 123.490 122.820 0.065 0.000 1.873 194 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 194 A C 2.055 179.709 177.584 0.116 0.000 1.193 194 A CA 2.201 54.283 52.037 0.075 0.000 0.629 194 A CB -1.132 17.913 19.000 0.076 0.000 0.826 194 A HN 0.528 nan 8.150 nan 0.000 0.447 195 H N -0.154 118.964 119.070 0.081 0.000 2.353 195 H HA -0.003 4.552 4.556 -0.000 0.000 0.300 195 H C 1.767 177.143 175.328 0.079 0.000 1.090 195 H CA 1.923 58.020 56.048 0.083 0.000 1.327 195 H CB -0.331 29.514 29.762 0.138 0.000 1.383 195 H HN 0.364 nan 8.280 nan 0.000 0.508 196 L N -0.315 120.947 121.223 0.065 0.000 2.083 196 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 196 L C 2.761 179.583 176.870 -0.079 0.000 1.083 196 L CA 1.420 56.243 54.840 -0.028 0.000 0.752 196 L CB -0.335 41.748 42.059 0.040 0.000 0.899 196 L HN 0.260 nan 8.230 nan 0.000 0.433 197 R N 0.381 120.856 120.500 -0.042 0.000 2.073 197 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 197 R C 2.699 178.964 176.300 -0.059 0.000 1.134 197 R CA 1.839 57.914 56.100 -0.041 0.000 0.952 197 R CB -0.484 29.807 30.300 -0.015 0.000 0.850 197 R HN 0.296 nan 8.270 nan 0.000 0.433 198 K N 1.084 121.444 120.400 -0.068 0.000 2.281 198 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 198 K C 1.860 178.387 176.600 -0.122 0.000 1.046 198 K CA 1.478 57.721 56.287 -0.075 0.000 0.938 198 K CB -0.792 31.680 32.500 -0.046 0.000 0.737 198 K HN 0.208 nan 8.250 nan 0.000 0.458 199 L N -1.825 119.286 121.223 -0.185 0.000 2.418 199 L HA 0.190 4.529 4.340 -0.000 0.000 0.218 199 L C 1.953 178.757 176.870 -0.110 0.000 1.125 199 L CA 0.791 55.522 54.840 -0.182 0.000 0.835 199 L CB 0.339 42.251 42.059 -0.245 0.000 0.953 199 L HN 0.630 nan 8.230 nan 0.000 0.454 200 G N -1.615 107.134 108.800 -0.085 0.000 2.205 200 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.180 200 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.180 200 G C 0.847 175.715 174.900 -0.054 0.000 1.004 200 G CA -0.104 44.961 45.100 -0.059 0.000 0.670 200 G HN 0.006 nan 8.290 nan 0.000 0.496 201 L N 0.615 121.799 121.223 -0.065 0.000 1.990 201 L HA 0.205 4.545 4.340 -0.000 0.000 0.213 201 L C 2.120 178.949 176.870 -0.068 0.000 1.072 201 L CA 3.497 58.296 54.840 -0.067 0.000 0.755 201 L CB -1.698 40.321 42.059 -0.066 0.000 0.889 201 L HN 1.635 nan 8.230 nan 0.000 0.432 202 G N -1.781 106.990 108.800 -0.049 0.000 2.416 202 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.203 202 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.203 202 G C 0.253 175.135 174.900 -0.030 0.000 1.227 202 G CA 0.147 45.241 45.100 -0.011 0.000 1.041 202 G HN 0.330 nan 8.290 nan 0.000 0.546 203 Y N 0.355 120.609 120.300 -0.076 0.000 2.439 203 Y HA 0.312 4.862 4.550 -0.000 0.000 0.292 203 Y C 2.619 178.345 175.900 -0.290 0.000 1.130 203 Y CA 1.508 59.517 58.100 -0.152 0.000 1.254 203 Y CB -0.207 38.179 38.460 -0.123 0.000 1.000 203 Y HN 0.403 nan 8.280 nan 0.000 0.554 204 R N 0.771 120.763 120.500 -0.847 0.000 2.280 204 R HA 0.043 4.383 4.340 -0.000 0.000 0.207 204 R C 2.317 178.452 176.300 -0.275 0.000 1.043 204 R CA 0.638 56.374 56.100 -0.606 0.000 1.006 204 R CB -0.250 29.836 30.300 -0.357 0.000 0.885 204 R HN 0.543 nan 8.270 nan 0.000 0.467 205 A N 1.057 123.748 122.820 -0.215 0.000 2.070 205 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 205 A C 1.844 179.367 177.584 -0.102 0.000 1.159 205 A CA 0.996 52.972 52.037 -0.102 0.000 0.656 205 A CB -0.197 18.759 19.000 -0.072 0.000 0.800 205 A HN 0.246 nan 8.150 nan 0.000 0.453 206 R N -1.840 118.534 120.500 -0.210 0.000 2.119 206 R HA -0.051 4.289 4.340 -0.000 0.000 0.222 206 R C 1.634 177.885 176.300 -0.081 0.000 1.088 206 R CA 1.338 57.331 56.100 -0.178 0.000 0.984 206 R CB -0.372 29.772 30.300 -0.260 0.000 0.884 206 R HN 0.624 nan 8.270 nan 0.000 0.447 207 Y N 0.302 120.621 120.300 0.032 0.000 2.314 207 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 207 Y C 2.340 178.308 175.900 0.114 0.000 1.129 207 Y CA 0.109 58.240 58.100 0.052 0.000 1.201 207 Y CB -0.686 37.786 38.460 0.020 0.000 0.999 207 Y HN -0.216 nan 8.280 nan 0.000 0.541 208 V N -0.839 119.236 119.914 0.269 0.000 2.261 208 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 208 V C 2.567 178.815 176.094 0.258 0.000 1.047 208 V CA 2.150 64.664 62.300 0.357 0.000 1.015 208 V CB -1.061 30.873 31.823 0.185 0.000 0.642 208 V HN 0.459 nan 8.190 nan 0.000 0.446 209 S N -0.078 115.670 115.700 0.081 0.000 2.348 209 S HA -0.201 4.269 4.470 -0.000 0.000 0.221 209 S C 2.156 176.805 174.600 0.080 0.000 1.033 209 S CA 1.824 60.032 58.200 0.013 0.000 1.010 209 S CB -0.457 62.724 63.200 -0.032 0.000 0.891 209 S HN 0.602 nan 8.310 nan 0.000 0.442 210 A N 0.829 123.715 122.820 0.110 0.000 1.883 210 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 210 A C 2.479 180.148 177.584 0.141 0.000 1.186 210 A CA 2.329 54.436 52.037 0.116 0.000 0.624 210 A CB -1.332 17.753 19.000 0.142 0.000 0.822 210 A HN 0.601 nan 8.150 nan 0.000 0.444 211 S N -0.256 115.570 115.700 0.209 0.000 2.368 211 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 211 S C 2.314 177.099 174.600 0.308 0.000 1.030 211 S CA 1.165 59.488 58.200 0.204 0.000 0.999 211 S CB -0.505 62.772 63.200 0.127 0.000 0.844 211 S HN 0.815 nan 8.310 nan 0.000 0.459 212 A N 1.998 125.076 122.820 0.430 0.000 1.908 212 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 212 A C 2.162 179.832 177.584 0.143 0.000 1.181 212 A CA 1.433 53.658 52.037 0.313 0.000 0.627 212 A CB -0.466 18.548 19.000 0.024 0.000 0.818 212 A HN 0.437 nan 8.150 nan 0.000 0.445 213 R N -0.674 119.879 120.500 0.088 0.000 2.092 213 R HA 0.015 4.354 4.340 -0.000 0.000 0.231 213 R C 2.458 178.772 176.300 0.022 0.000 1.119 213 R CA 1.038 57.160 56.100 0.038 0.000 0.970 213 R CB -0.420 29.893 30.300 0.022 0.000 0.864 213 R HN 0.507 nan 8.270 nan 0.000 0.440 214 A N 1.206 124.043 122.820 0.028 0.000 1.933 214 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 214 A C 2.099 179.625 177.584 -0.096 0.000 1.175 214 A CA 1.179 53.194 52.037 -0.036 0.000 0.628 214 A CB -0.363 18.618 19.000 -0.032 0.000 0.814 214 A HN 0.158 nan 8.150 nan 0.000 0.444 215 I N -1.250 119.311 120.570 -0.015 0.000 2.235 215 I HA -0.142 4.028 4.170 -0.000 0.000 0.241 215 I C 2.245 178.366 176.117 0.007 0.000 1.085 215 I CA 0.822 62.112 61.300 -0.016 0.000 1.378 215 I CB -0.319 37.807 38.000 0.209 0.000 1.076 215 I HN 0.299 nan 8.210 nan 0.000 0.415 216 L N 0.618 121.874 121.223 0.055 0.000 2.349 216 L HA -0.193 4.147 4.340 -0.000 0.000 0.220 216 L C 1.700 178.573 176.870 0.005 0.000 1.130 216 L CA 1.877 56.743 54.840 0.042 0.000 0.791 216 L CB -0.474 41.609 42.059 0.040 0.000 0.918 216 L HN 0.296 nan 8.230 nan 0.000 0.444 217 E N -1.694 118.491 120.200 -0.026 0.000 2.872 217 E HA 0.034 4.384 4.350 -0.000 0.000 0.221 217 E C 1.533 178.083 176.600 -0.083 0.000 1.119 217 E CA 0.250 56.625 56.400 -0.041 0.000 1.048 217 E CB -0.245 29.436 29.700 -0.032 0.000 2.574 217 E HN 0.234 nan 8.360 nan 0.000 0.568 218 E N 1.089 121.223 120.200 -0.109 0.000 2.393 218 E HA -0.167 4.182 4.350 -0.000 0.000 0.201 218 E C 1.076 177.519 176.600 -0.261 0.000 1.025 218 E CA 0.795 57.104 56.400 -0.152 0.000 0.856 218 E CB 0.101 29.714 29.700 -0.144 0.000 0.771 218 E HN 0.127 nan 8.360 nan 0.000 0.526 219 Q N -1.265 118.333 119.800 -0.336 0.000 2.159 219 Q HA 0.187 4.527 4.340 -0.000 0.000 0.217 219 Q C 1.145 176.978 176.000 -0.279 0.000 0.818 219 Q CA 0.534 55.980 55.803 -0.595 0.000 1.008 219 Q CB 1.542 29.579 28.738 -1.168 0.000 1.148 219 Q HN 0.333 nan 8.270 nan 0.000 0.491 220 G N 0.300 109.031 108.800 -0.115 0.000 2.498 220 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.229 220 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.229 220 G C 0.642 175.568 174.900 0.044 0.000 1.156 220 G CA 0.265 45.363 45.100 -0.004 0.000 0.680 220 G HN 0.966 nan 8.290 nan 0.000 0.512 221 G N -1.371 107.479 108.800 0.083 0.000 2.236 221 G HA2 0.293 4.253 3.960 -0.000 0.000 0.231 221 G HA3 0.293 4.253 3.960 -0.000 0.000 0.231 221 G C 0.618 175.646 174.900 0.214 0.000 1.334 221 G CA 0.511 45.687 45.100 0.126 0.000 1.137 221 G HN 1.580 nan 8.290 nan 0.000 0.482 222 L N 1.253 122.583 121.223 0.178 0.000 2.079 222 L HA 0.265 4.605 4.340 -0.000 0.000 0.210 222 L C 3.235 180.213 176.870 0.180 0.000 1.081 222 L CA 3.519 58.469 54.840 0.184 0.000 0.752 222 L CB -1.099 41.042 42.059 0.137 0.000 0.896 222 L HN 1.486 nan 8.230 nan 0.000 0.433 223 A N -1.234 121.683 122.820 0.162 0.000 1.986 223 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 223 A C 2.116 179.811 177.584 0.185 0.000 1.171 223 A CA 1.812 53.935 52.037 0.143 0.000 0.640 223 A CB -1.491 17.584 19.000 0.125 0.000 0.811 223 A HN 0.769 nan 8.150 nan 0.000 0.451 224 W N 0.500 121.825 121.300 0.041 0.000 2.335 224 W HA -0.179 4.481 4.660 -0.000 0.000 0.311 224 W C 1.849 178.389 176.519 0.034 0.000 1.213 224 W CA 1.946 59.312 57.345 0.035 0.000 1.274 224 W CB -0.510 28.971 29.460 0.036 0.000 1.148 224 W HN 0.267 nan 8.180 nan 0.000 0.498 225 L N -0.058 121.172 121.223 0.010 0.000 2.027 225 L HA -0.250 4.090 4.340 -0.000 0.000 0.206 225 L C 3.015 179.801 176.870 -0.141 0.000 1.074 225 L CA 2.020 56.747 54.840 -0.189 0.000 0.745 225 L CB -1.715 40.341 42.059 -0.005 0.000 0.898 225 L HN 0.207 nan 8.230 nan 0.000 0.433 226 Q N -0.093 119.689 119.800 -0.030 0.000 2.234 226 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 226 Q C 2.138 178.111 176.000 -0.044 0.000 0.980 226 Q CA 2.327 58.120 55.803 -0.018 0.000 0.869 226 Q CB -1.318 27.435 28.738 0.026 0.000 0.912 226 Q HN 0.701 nan 8.270 nan 0.000 0.436 227 Q N -0.260 119.499 119.800 -0.068 0.000 2.083 227 Q HA 0.172 4.512 4.340 -0.000 0.000 0.198 227 Q C 2.321 178.245 176.000 -0.126 0.000 0.969 227 Q CA 1.408 57.169 55.803 -0.071 0.000 0.838 227 Q CB -0.433 28.280 28.738 -0.040 0.000 0.900 227 Q HN 0.641 nan 8.270 nan 0.000 0.436 228 L N 0.500 121.576 121.223 -0.244 0.000 2.263 228 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 228 L C 2.518 179.308 176.870 -0.132 0.000 1.111 228 L CA 1.996 56.689 54.840 -0.245 0.000 0.773 228 L CB -0.546 41.275 42.059 -0.396 0.000 0.906 228 L HN 0.504 nan 8.230 nan 0.000 0.439 229 R N 0.094 120.532 120.500 -0.103 0.000 2.115 229 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 229 R C 2.191 178.469 176.300 -0.037 0.000 1.111 229 R CA 1.666 57.732 56.100 -0.057 0.000 0.976 229 R CB -0.059 30.218 30.300 -0.039 0.000 0.870 229 R HN 0.452 nan 8.270 nan 0.000 0.445 230 E N -0.405 119.773 120.200 -0.037 0.000 2.364 230 E HA 0.199 4.549 4.350 -0.000 0.000 0.196 230 E C 0.748 177.336 176.600 -0.019 0.000 0.990 230 E CA 0.447 56.835 56.400 -0.020 0.000 0.886 230 E CB 0.090 29.783 29.700 -0.012 0.000 0.866 230 E HN 0.389 nan 8.360 nan 0.000 0.493 231 S N 1.091 116.771 115.700 -0.033 0.000 2.606 231 S HA 0.343 4.813 4.470 -0.000 0.000 0.257 231 S C 0.853 175.451 174.600 -0.004 0.000 1.327 231 S CA 0.090 58.275 58.200 -0.025 0.000 0.984 231 S CB 1.048 64.218 63.200 -0.050 0.000 0.941 231 S HN 0.735 nan 8.310 nan 0.000 0.576 232 S N 0.513 116.217 115.700 0.006 0.000 2.603 232 S HA 0.162 4.632 4.470 -0.000 0.000 0.268 232 S C 0.784 175.427 174.600 0.072 0.000 1.317 232 S CA -0.468 57.753 58.200 0.035 0.000 1.012 232 S CB 0.016 63.229 63.200 0.022 0.000 0.926 232 S HN 0.711 nan 8.310 nan 0.000 0.539 233 Y N 2.205 122.487 120.300 -0.031 0.000 2.207 233 Y HA -0.155 4.394 4.550 -0.000 0.000 0.287 233 Y C 2.146 178.048 175.900 0.004 0.000 1.156 233 Y CA 2.308 60.395 58.100 -0.020 0.000 1.182 233 Y CB -0.605 37.837 38.460 -0.031 0.000 0.979 233 Y HN 0.809 nan 8.280 nan 0.000 0.521 234 E N 0.409 120.490 120.200 -0.198 0.000 2.106 234 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 234 E C 1.835 178.349 176.600 -0.145 0.000 0.984 234 E CA 1.664 57.892 56.400 -0.286 0.000 0.806 234 E CB -0.538 29.065 29.700 -0.162 0.000 0.750 234 E HN 0.709 nan 8.360 nan 0.000 0.458 235 E N 1.338 121.497 120.200 -0.068 0.000 2.051 235 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 235 E C 2.187 178.764 176.600 -0.037 0.000 0.979 235 E CA 0.852 57.232 56.400 -0.033 0.000 0.803 235 E CB -0.169 29.521 29.700 -0.017 0.000 0.761 235 E HN 0.271 nan 8.360 nan 0.000 0.451 236 A N 1.958 124.750 122.820 -0.046 0.000 1.865 236 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 236 A C 2.149 179.697 177.584 -0.061 0.000 1.191 236 A CA 1.864 53.854 52.037 -0.078 0.000 0.623 236 A CB -0.890 18.093 19.000 -0.028 0.000 0.826 236 A HN 0.335 nan 8.150 nan 0.000 0.444 237 H N 0.022 119.015 119.070 -0.128 0.000 2.353 237 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 237 H C 2.068 177.339 175.328 -0.095 0.000 1.090 237 H CA 2.125 58.094 56.048 -0.131 0.000 1.327 237 H CB -0.164 29.425 29.762 -0.289 0.000 1.383 237 H HN 0.562 nan 8.280 nan 0.000 0.508 238 K N 0.065 120.524 120.400 0.098 0.000 2.097 238 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 238 K C 2.312 178.951 176.600 0.065 0.000 1.050 238 K CA 0.943 57.282 56.287 0.086 0.000 0.938 238 K CB -0.058 32.469 32.500 0.046 0.000 0.718 238 K HN 0.254 nan 8.250 nan 0.000 0.442 239 A N 1.080 123.937 122.820 0.062 0.000 1.898 239 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 239 A C 2.039 179.763 177.584 0.233 0.000 1.181 239 A CA 1.098 53.244 52.037 0.181 0.000 0.620 239 A CB -0.500 18.575 19.000 0.124 0.000 0.819 239 A HN 0.293 nan 8.150 nan 0.000 0.442 240 L N -0.884 120.356 121.223 0.029 0.000 2.093 240 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 240 L C 2.474 179.347 176.870 0.005 0.000 1.085 240 L CA 0.880 55.730 54.840 0.017 0.000 0.755 240 L CB -0.637 41.334 42.059 -0.148 0.000 0.904 240 L HN 0.441 nan 8.230 nan 0.000 0.435 241 C N 0.409 119.678 119.300 -0.052 0.000 2.409 241 C HA -0.131 4.329 4.460 -0.000 0.000 0.288 241 C C 2.632 177.623 174.990 0.001 0.000 1.395 241 C CA 0.675 59.664 59.018 -0.048 0.000 1.792 241 C CB -1.117 26.606 27.740 -0.028 0.000 1.847 241 C HN 0.595 nan 8.230 nan 0.000 0.534 242 I N -1.384 119.215 120.570 0.049 0.000 2.676 242 I HA 0.057 4.227 4.170 -0.000 0.000 0.259 242 I C 0.614 176.742 176.117 0.018 0.000 1.194 242 I CA 0.858 62.181 61.300 0.038 0.000 1.473 242 I CB -0.401 37.630 38.000 0.051 0.000 1.096 242 I HN 0.095 nan 8.210 nan 0.000 0.443 243 L N 2.767 124.010 121.223 0.032 0.000 2.416 243 L HA 0.308 4.647 4.340 -0.000 0.000 0.272 243 L C -2.155 174.695 176.870 -0.034 0.000 1.161 243 L CA -1.761 53.086 54.840 0.012 0.000 0.845 243 L CB -0.357 41.721 42.059 0.033 0.000 1.119 243 L HN -0.119 nan 8.230 nan 0.000 0.464 244 P HA 0.052 nan 4.420 nan 0.000 0.262 244 P C 0.746 177.882 177.300 -0.272 0.000 1.199 244 P CA 0.723 63.818 63.100 -0.009 0.000 0.763 244 P CB 0.812 32.642 31.700 0.215 0.000 0.790 245 G N 1.803 110.127 108.800 -0.792 0.000 2.195 245 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.246 245 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.246 245 G C 0.015 174.651 174.900 -0.439 0.000 0.984 245 G CA -0.255 44.150 45.100 -1.158 0.000 0.633 245 G HN 0.504 nan 8.290 nan 0.000 0.525 246 V N 1.812 121.565 119.914 -0.269 0.000 2.368 246 V HA 0.686 4.806 4.120 -0.000 0.000 0.266 246 V C 1.094 177.106 176.094 -0.137 0.000 1.045 246 V CA 0.328 62.528 62.300 -0.166 0.000 0.899 246 V CB 0.863 32.609 31.823 -0.129 0.000 1.006 246 V HN 0.708 nan 8.190 nan 0.000 0.470 247 G N 2.971 111.707 108.800 -0.107 0.000 2.887 247 G HA2 0.409 4.368 3.960 -0.000 0.000 0.277 247 G HA3 0.409 4.368 3.960 -0.000 0.000 0.277 247 G C 0.881 175.752 174.900 -0.047 0.000 1.346 247 G CA 0.167 45.233 45.100 -0.057 0.000 1.058 247 G HN 0.502 nan 8.290 nan 0.000 0.535 248 T N -0.019 114.564 114.554 0.049 0.000 2.720 248 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 248 T C 2.265 177.066 174.700 0.168 0.000 1.037 248 T CA 1.504 63.714 62.100 0.183 0.000 1.144 248 T CB -0.135 68.861 68.868 0.213 0.000 0.864 248 T HN 0.426 nan 8.240 nan 0.000 0.444 249 K N 1.039 121.497 120.400 0.096 0.000 2.001 249 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 249 K C 2.307 178.900 176.600 -0.012 0.000 1.048 249 K CA 1.200 57.532 56.287 0.074 0.000 0.932 249 K CB -0.683 31.867 32.500 0.082 0.000 0.715 249 K HN 0.215 nan 8.250 nan 0.000 0.437 250 V N 1.815 121.703 119.914 -0.044 0.000 2.392 250 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 250 V C 2.609 178.602 176.094 -0.168 0.000 1.059 250 V CA 2.007 64.243 62.300 -0.106 0.000 1.051 250 V CB -0.826 30.967 31.823 -0.050 0.000 0.658 250 V HN 0.482 nan 8.190 nan 0.000 0.455 251 A N -0.567 122.130 122.820 -0.204 0.000 1.933 251 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 251 A C 2.056 179.538 177.584 -0.170 0.000 1.175 251 A CA 1.913 53.753 52.037 -0.329 0.000 0.628 251 A CB -0.531 17.988 19.000 -0.803 0.000 0.814 251 A HN 0.538 nan 8.150 nan 0.000 0.444 252 D N -0.473 119.923 120.400 -0.006 0.000 2.144 252 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 252 D C 2.057 178.335 176.300 -0.035 0.000 0.978 252 D CA 1.304 55.392 54.000 0.147 0.000 0.833 252 D CB -0.375 40.538 40.800 0.187 0.000 0.961 252 D HN 0.446 nan 8.370 nan 0.000 0.470 253 C N 0.594 119.787 119.300 -0.180 0.000 2.432 253 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 253 C C 2.864 177.680 174.990 -0.290 0.000 1.249 253 C CA 0.129 58.930 59.018 -0.362 0.000 1.725 253 C CB -0.990 26.237 27.740 -0.854 0.000 2.028 253 C HN 0.339 nan 8.230 nan 0.000 0.477 254 I N 0.151 120.579 120.570 -0.237 0.000 2.226 254 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 254 I C 2.557 178.623 176.117 -0.086 0.000 1.100 254 I CA 1.323 62.546 61.300 -0.129 0.000 1.374 254 I CB -0.585 37.350 38.000 -0.109 0.000 1.057 254 I HN 0.399 nan 8.210 nan 0.000 0.413 255 C N 0.230 119.500 119.300 -0.050 0.000 2.429 255 C HA -0.152 4.307 4.460 -0.000 0.000 0.277 255 C C 2.760 177.715 174.990 -0.059 0.000 1.262 255 C CA 0.645 59.666 59.018 0.005 0.000 1.733 255 C CB -0.887 26.963 27.740 0.183 0.000 2.010 255 C HN 0.511 nan 8.230 nan 0.000 0.483 256 L N 0.304 121.471 121.223 -0.093 0.000 2.023 256 L HA -0.012 4.327 4.340 -0.000 0.000 0.205 256 L C 2.285 179.089 176.870 -0.110 0.000 1.073 256 L CA 2.042 56.813 54.840 -0.114 0.000 0.745 256 L CB -0.556 41.425 42.059 -0.131 0.000 0.900 256 L HN 0.273 nan 8.230 nan 0.000 0.435 257 M N -1.688 117.839 119.600 -0.121 0.000 2.447 257 M HA 0.103 4.583 4.480 -0.000 0.000 0.264 257 M C 1.568 177.816 176.300 -0.087 0.000 1.095 257 M CA 1.096 56.324 55.300 -0.120 0.000 1.125 257 M CB 0.015 32.569 32.600 -0.078 0.000 1.389 257 M HN 0.438 nan 8.290 nan 0.000 0.459 258 A N -0.887 121.895 122.820 -0.062 0.000 2.295 258 A HA 0.341 4.661 4.320 -0.000 0.000 0.193 258 A C 1.242 178.802 177.584 -0.041 0.000 1.512 258 A CA -0.239 51.773 52.037 -0.042 0.000 1.103 258 A CB 0.384 19.371 19.000 -0.023 0.000 1.331 258 A HN 0.326 nan 8.150 nan 0.000 0.501 259 L N 0.611 121.805 121.223 -0.047 0.000 2.791 259 L HA 0.193 4.533 4.340 -0.000 0.000 0.239 259 L C -0.603 176.247 176.870 -0.033 0.000 1.203 259 L CA -0.138 54.675 54.840 -0.044 0.000 1.002 259 L CB -0.222 41.806 42.059 -0.050 0.000 1.295 259 L HN 0.229 nan 8.230 nan 0.000 0.504 260 D N 1.490 121.873 120.400 -0.029 0.000 2.689 260 D HA -0.148 4.492 4.640 -0.000 0.000 0.237 260 D C 0.081 176.345 176.300 -0.060 0.000 1.148 260 D CA 0.888 54.876 54.000 -0.020 0.000 0.656 260 D CB -0.488 40.308 40.800 -0.007 0.000 1.050 260 D HN 0.295 nan 8.370 nan 0.000 0.426 261 K N 0.218 120.562 120.400 -0.092 0.000 2.606 261 K HA 0.198 4.518 4.320 -0.000 0.000 0.196 261 K C -1.562 174.889 176.600 -0.247 0.000 1.048 261 K CA -1.444 54.728 56.287 -0.191 0.000 1.017 261 K CB 1.654 34.033 32.500 -0.203 0.000 1.413 261 K HN 0.071 nan 8.250 nan 0.000 0.568 262 P HA -0.214 nan 4.420 nan 0.000 0.225 262 P C 0.966 178.129 177.300 -0.229 0.000 1.148 262 P CA 1.139 64.135 63.100 -0.173 0.000 0.779 262 P CB 0.413 31.780 31.700 -0.555 0.000 0.780 263 Q N -0.130 119.466 119.800 -0.340 0.000 2.435 263 Q HA 0.078 4.418 4.340 -0.000 0.000 0.207 263 Q C 0.769 176.562 176.000 -0.345 0.000 0.956 263 Q CA 0.247 55.880 55.803 -0.285 0.000 0.917 263 Q CB -0.722 27.854 28.738 -0.270 0.000 0.997 263 Q HN 0.063 nan 8.270 nan 0.000 0.497 264 A N 1.279 123.802 122.820 -0.495 0.000 2.488 264 A HA 0.399 4.719 4.320 -0.000 0.000 0.249 264 A C -0.336 177.149 177.584 -0.165 0.000 1.083 264 A CA -0.286 51.497 52.037 -0.425 0.000 0.768 264 A CB 0.662 19.432 19.000 -0.384 0.000 1.017 264 A HN 0.159 nan 8.150 nan 0.000 0.496 265 V N 6.008 125.880 119.914 -0.071 0.000 2.327 265 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 265 V C -2.467 173.622 176.094 -0.008 0.000 1.019 265 V CA -1.318 60.946 62.300 -0.061 0.000 0.814 265 V CB 1.245 33.042 31.823 -0.044 0.000 1.040 265 V HN 0.768 nan 8.190 nan 0.000 0.440 266 P HA 0.070 nan 4.420 nan 0.000 0.261 266 P C -0.478 176.883 177.300 0.103 0.000 1.203 266 P CA 0.474 63.608 63.100 0.057 0.000 0.767 266 P CB 0.550 32.274 31.700 0.041 0.000 0.785 267 V N 4.773 124.764 119.914 0.128 0.000 2.384 267 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 267 V C 0.156 176.396 176.094 0.243 0.000 1.020 267 V CA -0.209 62.196 62.300 0.175 0.000 0.850 267 V CB 1.523 33.440 31.823 0.155 0.000 0.987 267 V HN 0.602 nan 8.190 nan 0.000 0.436 268 D N 3.199 123.776 120.400 0.296 0.000 2.867 268 D HA 0.266 4.906 4.640 -0.000 0.000 0.308 268 D C 0.738 177.245 176.300 0.344 0.000 1.202 268 D CA -0.517 53.642 54.000 0.265 0.000 1.035 268 D CB 1.397 42.315 40.800 0.197 0.000 1.427 268 D HN 0.082 nan 8.370 nan 0.000 0.570 269 V N -0.312 119.728 119.914 0.209 0.000 2.490 269 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 269 V C 2.020 178.314 176.094 0.335 0.000 1.061 269 V CA 2.361 64.780 62.300 0.199 0.000 1.064 269 V CB -0.945 30.922 31.823 0.074 0.000 0.670 269 V HN 0.690 nan 8.190 nan 0.000 0.461 270 H N -0.272 118.894 119.070 0.160 0.000 2.321 270 H HA -0.169 4.386 4.556 -0.000 0.000 0.300 270 H C 1.997 177.467 175.328 0.237 0.000 1.087 270 H CA 2.796 58.918 56.048 0.124 0.000 1.319 270 H CB -0.318 29.393 29.762 -0.084 0.000 1.379 270 H HN 0.436 nan 8.280 nan 0.000 0.501 271 M N -0.993 118.737 119.600 0.217 0.000 2.296 271 M HA -0.039 4.440 4.480 -0.000 0.000 0.265 271 M C 1.562 177.957 176.300 0.158 0.000 1.064 271 M CA 1.188 56.554 55.300 0.111 0.000 1.109 271 M CB -0.621 32.030 32.600 0.085 0.000 1.396 271 M HN 0.308 nan 8.290 nan 0.000 0.430 272 W N -0.642 120.733 121.300 0.124 0.000 2.388 272 W HA -0.163 4.497 4.660 -0.000 0.000 0.294 272 W C 2.747 179.392 176.519 0.210 0.000 1.212 272 W CA 2.154 59.590 57.345 0.152 0.000 1.271 272 W CB -0.850 28.707 29.460 0.162 0.000 1.126 272 W HN 0.420 nan 8.180 nan 0.000 0.535 273 H N -0.506 118.777 119.070 0.355 0.000 2.321 273 H HA -0.182 4.373 4.556 -0.000 0.000 0.300 273 H C 1.988 177.439 175.328 0.206 0.000 1.087 273 H CA 1.989 58.194 56.048 0.261 0.000 1.319 273 H CB -0.029 29.880 29.762 0.245 0.000 1.379 273 H HN -0.022 nan 8.280 nan 0.000 0.501 274 I N 1.622 122.252 120.570 0.100 0.000 2.163 274 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 274 I C 2.954 179.164 176.117 0.156 0.000 1.085 274 I CA 1.446 62.762 61.300 0.026 0.000 1.347 274 I CB -0.936 37.094 38.000 0.049 0.000 1.044 274 I HN 0.352 nan 8.210 nan 0.000 0.408 275 A N -0.582 122.356 122.820 0.196 0.000 1.908 275 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 275 A C 2.263 179.957 177.584 0.183 0.000 1.181 275 A CA 1.833 54.013 52.037 0.239 0.000 0.627 275 A CB -0.650 18.318 19.000 -0.054 0.000 0.818 275 A HN 0.540 nan 8.150 nan 0.000 0.445 276 Q N -1.298 118.586 119.800 0.141 0.000 2.020 276 Q HA -0.102 4.237 4.340 -0.000 0.000 0.198 276 Q C 2.457 178.476 176.000 0.032 0.000 0.974 276 Q CA 1.341 57.198 55.803 0.090 0.000 0.829 276 Q CB -0.198 28.657 28.738 0.195 0.000 0.894 276 Q HN 0.673 nan 8.270 nan 0.000 0.433 277 R N 0.599 121.086 120.500 -0.021 0.000 2.081 277 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 277 R C 0.808 177.025 176.300 -0.138 0.000 1.131 277 R CA 1.781 57.821 56.100 -0.100 0.000 0.960 277 R CB 0.154 30.274 30.300 -0.301 0.000 0.856 277 R HN 0.256 nan 8.270 nan 0.000 0.436 278 D N -1.498 118.785 120.400 -0.194 0.000 2.366 278 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 278 D C 0.501 176.416 176.300 -0.640 0.000 1.022 278 D CA 0.720 54.408 54.000 -0.520 0.000 0.868 278 D CB 0.384 40.605 40.800 -0.965 0.000 0.953 278 D HN 0.331 nan 8.370 nan 0.000 0.514 279 Y N 0.048 120.288 120.300 -0.100 0.000 2.563 279 Y HA 0.154 4.704 4.550 -0.000 0.000 0.250 279 Y C 0.637 176.487 175.900 -0.083 0.000 1.126 279 Y CA -0.335 57.739 58.100 -0.043 0.000 1.231 279 Y CB 0.527 39.001 38.460 0.023 0.000 1.288 279 Y HN -0.279 nan 8.280 nan 0.000 0.537 280 S N 0.296 115.993 115.700 -0.005 0.000 3.581 280 S HA -0.272 4.198 4.470 -0.000 0.000 0.354 280 S C -0.107 174.278 174.600 -0.358 0.000 1.059 280 S CA 0.588 58.708 58.200 -0.134 0.000 1.060 280 S CB -1.600 61.574 63.200 -0.044 0.000 0.908 280 S HN 0.617 nan 8.310 nan 0.000 0.475 281 W N 3.031 124.023 121.300 -0.512 0.000 2.190 281 W HA 0.467 5.127 4.660 -0.000 0.000 0.330 281 W C 0.331 176.367 176.519 -0.805 0.000 1.299 281 W CA 0.249 57.178 57.345 -0.693 0.000 1.215 281 W CB 0.458 29.411 29.460 -0.845 0.000 1.147 281 W HN 0.323 nan 8.180 nan 0.000 0.563 282 H N 4.765 123.043 119.070 -1.321 0.000 2.806 282 H HA 0.313 4.869 4.556 -0.000 0.000 0.367 282 H C -2.257 172.006 175.328 -1.775 0.000 1.136 282 H CA -1.940 53.432 56.048 -1.125 0.000 1.178 282 H CB 1.496 30.930 29.762 -0.547 0.000 1.718 282 H HN 0.107 nan 8.280 nan 0.000 0.540 283 P HA 0.044 nan 4.420 nan 0.000 0.272 283 P C 0.662 177.736 177.300 -0.377 0.000 1.223 283 P CA 0.337 63.031 63.100 -0.677 0.000 0.784 283 P CB 1.067 32.720 31.700 -0.080 0.000 0.923 284 T N -4.388 110.036 114.554 -0.216 0.000 3.254 284 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 284 T C 1.445 176.114 174.700 -0.052 0.000 0.946 284 T CA 0.605 62.623 62.100 -0.138 0.000 0.991 284 T CB -1.111 67.668 68.868 -0.148 0.000 1.205 284 T HN 0.375 nan 8.240 nan 0.000 0.494 285 T N 0.302 114.851 114.554 -0.009 0.000 3.072 285 T HA 0.250 4.600 4.350 -0.000 0.000 0.266 285 T C 0.881 175.598 174.700 0.029 0.000 1.127 285 T CA 0.580 62.690 62.100 0.018 0.000 1.107 285 T CB -0.179 68.715 68.868 0.042 0.000 0.910 285 T HN 0.426 nan 8.240 nan 0.000 0.513 286 S N -0.686 115.037 115.700 0.039 0.000 2.536 286 S HA 0.583 5.053 4.470 -0.000 0.000 0.298 286 S C 1.187 175.808 174.600 0.035 0.000 1.083 286 S CA 0.072 58.304 58.200 0.053 0.000 0.995 286 S CB 1.599 64.859 63.200 0.101 0.000 1.058 286 S HN 0.448 nan 8.310 nan 0.000 0.488 287 Q N 1.807 121.625 119.800 0.031 0.000 2.172 287 Q HA 0.392 4.732 4.340 -0.000 0.000 0.200 287 Q C 1.096 177.114 176.000 0.030 0.000 0.964 287 Q CA 1.344 57.158 55.803 0.018 0.000 0.855 287 Q CB -1.038 27.708 28.738 0.012 0.000 0.918 287 Q HN 1.248 nan 8.270 nan 0.000 0.444 288 A N 0.721 123.574 122.820 0.054 0.000 2.498 288 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 288 A C 0.803 178.449 177.584 0.104 0.000 1.068 288 A CA 0.379 52.456 52.037 0.067 0.000 0.766 288 A CB 0.318 19.364 19.000 0.078 0.000 1.003 288 A HN 0.498 nan 8.150 nan 0.000 0.497 289 K N 1.680 122.135 120.400 0.092 0.000 2.354 289 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 289 K C 1.001 177.730 176.600 0.215 0.000 1.045 289 K CA 0.639 57.012 56.287 0.144 0.000 1.026 289 K CB 0.607 33.157 32.500 0.084 0.000 0.866 289 K HN 0.779 nan 8.250 nan 0.000 0.530 290 G N 1.636 110.461 108.800 0.041 0.000 2.820 290 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 290 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 290 G C -2.882 171.696 174.900 -0.536 0.000 1.323 290 G CA -1.574 43.359 45.100 -0.278 0.000 1.055 290 G HN -0.227 nan 8.290 nan 0.000 0.520 291 P HA 0.206 nan 4.420 nan 0.000 0.264 291 P C -0.237 176.959 177.300 -0.174 0.000 1.183 291 P CA 0.399 63.067 63.100 -0.720 0.000 0.763 291 P CB 1.024 32.260 31.700 -0.773 0.000 0.807 292 S N 2.051 117.778 115.700 0.046 0.000 2.611 292 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 292 S C -2.642 172.037 174.600 0.133 0.000 1.131 292 S CA -1.224 57.020 58.200 0.072 0.000 0.826 292 S CB 1.091 64.334 63.200 0.071 0.000 1.095 292 S HN 0.022 nan 8.310 nan 0.000 0.461 293 P HA -0.060 nan 4.420 nan 0.000 0.217 293 P C 1.923 179.290 177.300 0.111 0.000 1.148 293 P CA 2.915 66.073 63.100 0.098 0.000 0.828 293 P CB -0.103 31.638 31.700 0.068 0.000 0.783 294 Q N -0.739 119.131 119.800 0.118 0.000 2.089 294 Q HA -0.096 4.244 4.340 -0.000 0.000 0.195 294 Q C 2.163 178.272 176.000 0.181 0.000 0.963 294 Q CA 2.130 58.006 55.803 0.121 0.000 0.834 294 Q CB -2.244 26.553 28.738 0.099 0.000 0.906 294 Q HN 0.415 nan 8.270 nan 0.000 0.452 295 T N -0.865 113.846 114.554 0.262 0.000 2.867 295 T HA -0.145 4.204 4.350 -0.000 0.000 0.268 295 T C 1.626 176.592 174.700 0.445 0.000 1.057 295 T CA 1.164 63.518 62.100 0.422 0.000 1.136 295 T CB -0.318 68.932 68.868 0.637 0.000 0.874 295 T HN 0.490 nan 8.240 nan 0.000 0.466 296 N N 1.610 120.562 118.700 0.419 0.000 2.166 296 N HA -0.029 4.711 4.740 -0.000 0.000 0.186 296 N C 1.749 177.352 175.510 0.155 0.000 1.019 296 N CA 1.262 54.528 53.050 0.359 0.000 0.856 296 N CB -0.324 38.356 38.487 0.322 0.000 0.993 296 N HN 0.579 nan 8.380 nan 0.000 0.426 297 K N 1.175 121.653 120.400 0.130 0.000 2.097 297 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 297 K C 1.879 178.507 176.600 0.047 0.000 1.050 297 K CA 1.080 57.407 56.287 0.066 0.000 0.938 297 K CB 0.051 32.581 32.500 0.050 0.000 0.718 297 K HN 0.178 nan 8.250 nan 0.000 0.442 298 E N 0.617 120.872 120.200 0.091 0.000 2.077 298 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 298 E C 2.063 178.655 176.600 -0.014 0.000 0.989 298 E CA 0.879 57.346 56.400 0.111 0.000 0.800 298 E CB -0.051 29.792 29.700 0.238 0.000 0.746 298 E HN 0.356 nan 8.360 nan 0.000 0.452 299 L N 0.224 121.310 121.223 -0.228 0.000 2.046 299 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 299 L C 2.453 179.111 176.870 -0.353 0.000 1.077 299 L CA 1.587 55.958 54.840 -0.782 0.000 0.747 299 L CB -0.655 40.796 42.059 -1.013 0.000 0.896 299 L HN 0.327 nan 8.230 nan 0.000 0.432 300 G N -0.450 108.270 108.800 -0.135 0.000 2.421 300 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 300 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 300 G C 1.282 176.149 174.900 -0.054 0.000 1.171 300 G CA 0.736 45.815 45.100 -0.034 0.000 0.775 300 G HN 0.373 nan 8.290 nan 0.000 0.543 301 N N 0.110 118.776 118.700 -0.056 0.000 2.309 301 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 301 N C 1.743 177.169 175.510 -0.140 0.000 1.018 301 N CA 0.694 53.708 53.050 -0.060 0.000 0.876 301 N CB -0.381 38.099 38.487 -0.013 0.000 0.972 301 N HN 0.377 nan 8.380 nan 0.000 0.434 302 F N 0.943 120.676 119.950 -0.362 0.000 2.102 302 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 302 F C 1.847 177.203 175.800 -0.740 0.000 1.105 302 F CA 1.266 58.930 58.000 -0.560 0.000 1.239 302 F CB -0.585 37.868 39.000 -0.911 0.000 0.991 302 F HN -0.131 nan 8.300 nan 0.000 0.474 303 F N 0.282 119.724 119.950 -0.846 0.000 2.206 303 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 303 F C 2.610 178.006 175.800 -0.673 0.000 1.090 303 F CA 1.165 58.481 58.000 -1.141 0.000 1.323 303 F CB -0.563 37.836 39.000 -1.002 0.000 1.028 303 F HN -0.201 nan 8.300 nan 0.000 0.492 304 R N 0.293 120.668 120.500 -0.208 0.000 2.073 304 R HA -0.159 4.180 4.340 -0.000 0.000 0.234 304 R C 2.467 178.691 176.300 -0.128 0.000 1.134 304 R CA 1.864 57.910 56.100 -0.089 0.000 0.952 304 R CB -0.657 29.610 30.300 -0.055 0.000 0.850 304 R HN 0.338 nan 8.270 nan 0.000 0.433 305 S N 0.719 116.285 115.700 -0.222 0.000 2.423 305 S HA -0.123 4.346 4.470 -0.000 0.000 0.231 305 S C 1.906 176.354 174.600 -0.253 0.000 1.014 305 S CA 0.813 58.898 58.200 -0.192 0.000 0.965 305 S CB -0.234 62.858 63.200 -0.180 0.000 0.785 305 S HN 0.212 nan 8.310 nan 0.000 0.495 306 L N 0.445 121.368 121.223 -0.501 0.000 2.034 306 L HA 0.210 4.550 4.340 -0.000 0.000 0.203 306 L C 2.126 178.871 176.870 -0.208 0.000 1.074 306 L CA 1.570 56.078 54.840 -0.553 0.000 0.748 306 L CB -0.896 40.465 42.059 -1.163 0.000 0.905 306 L HN 0.333 nan 8.230 nan 0.000 0.439 307 W N 0.393 121.589 121.300 -0.173 0.000 2.737 307 W HA 0.493 5.152 4.660 -0.000 0.000 0.262 307 W C 1.291 177.936 176.519 0.211 0.000 1.282 307 W CA 0.925 58.252 57.345 -0.029 0.000 1.386 307 W CB -1.339 27.992 29.460 -0.215 0.000 1.099 307 W HN 0.402 nan 8.180 nan 0.000 0.621 308 G N 0.532 109.518 108.800 0.310 0.000 2.526 308 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.250 308 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.250 308 G C -1.461 173.549 174.900 0.183 0.000 1.289 308 G CA -0.291 44.953 45.100 0.242 0.000 0.947 308 G HN -0.172 nan 8.290 nan 0.000 0.517 309 P HA -0.097 nan 4.420 nan 0.000 0.222 309 P C 0.559 177.826 177.300 -0.054 0.000 1.142 309 P CA 1.675 64.794 63.100 0.031 0.000 0.788 309 P CB -0.060 31.661 31.700 0.036 0.000 0.767 310 Y N -1.145 119.168 120.300 0.021 0.000 2.681 310 Y HA 0.482 5.032 4.550 -0.000 0.000 0.267 310 Y C 2.240 178.212 175.900 0.120 0.000 1.166 310 Y CA -0.377 57.728 58.100 0.009 0.000 1.209 310 Y CB -0.590 37.827 38.460 -0.072 0.000 1.161 310 Y HN -0.070 nan 8.280 nan 0.000 0.534 311 A N 0.194 123.122 122.820 0.179 0.000 1.958 311 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 311 A C 2.551 180.094 177.584 -0.068 0.000 1.178 311 A CA 2.195 54.310 52.037 0.130 0.000 0.642 311 A CB -1.107 18.015 19.000 0.204 0.000 0.816 311 A HN 0.561 nan 8.150 nan 0.000 0.453 312 G N -1.910 106.873 108.800 -0.027 0.000 2.422 312 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.218 312 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.218 312 G C 1.261 176.111 174.900 -0.082 0.000 1.146 312 G CA 0.983 46.039 45.100 -0.074 0.000 0.769 312 G HN 0.623 nan 8.290 nan 0.000 0.547 313 W N 1.052 122.206 121.300 -0.244 0.000 2.388 313 W HA 0.261 4.920 4.660 -0.000 0.000 0.294 313 W C 2.917 179.007 176.519 -0.716 0.000 1.212 313 W CA 0.685 57.903 57.345 -0.212 0.000 1.271 313 W CB -0.734 28.888 29.460 0.271 0.000 1.126 313 W HN 0.274 nan 8.180 nan 0.000 0.535 314 A N -0.117 121.978 122.820 -1.208 0.000 1.902 314 A HA -0.283 4.036 4.320 -0.000 0.000 0.217 314 A C 2.011 178.796 177.584 -1.331 0.000 1.181 314 A CA 1.969 52.748 52.037 -2.097 0.000 0.623 314 A CB -1.092 15.889 19.000 -3.365 0.000 0.818 314 A HN 0.417 nan 8.150 nan 0.000 0.443 315 Q N -0.397 118.748 119.800 -1.091 0.000 2.112 315 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 315 Q C 2.169 177.630 176.000 -0.899 0.000 0.987 315 Q CA 1.952 57.208 55.803 -0.911 0.000 0.858 315 Q CB -0.412 27.848 28.738 -0.797 0.000 0.905 315 Q HN 0.601 nan 8.270 nan 0.000 0.420 316 A N 0.035 122.470 122.820 -0.642 0.000 1.917 316 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 316 A C 2.223 179.659 177.584 -0.247 0.000 1.182 316 A CA 1.837 53.644 52.037 -0.384 0.000 0.633 316 A CB -0.894 17.944 19.000 -0.269 0.000 0.819 316 A HN 0.336 nan 8.150 nan 0.000 0.448 317 V N 0.133 119.881 119.914 -0.277 0.000 2.295 317 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 317 V C 2.550 178.492 176.094 -0.253 0.000 1.049 317 V CA 1.961 64.145 62.300 -0.193 0.000 1.024 317 V CB -0.802 30.894 31.823 -0.211 0.000 0.648 317 V HN 0.582 nan 8.190 nan 0.000 0.447 318 L N -1.388 119.667 121.223 -0.280 0.000 2.083 318 L HA -0.143 4.196 4.340 -0.000 0.000 0.209 318 L C 2.539 179.425 176.870 0.026 0.000 1.083 318 L CA 1.399 56.150 54.840 -0.148 0.000 0.752 318 L CB -0.652 41.373 42.059 -0.057 0.000 0.899 318 L HN 0.251 nan 8.230 nan 0.000 0.433 319 F N 0.416 120.272 119.950 -0.156 0.000 2.146 319 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 319 F C 2.834 178.592 175.800 -0.069 0.000 1.096 319 F CA 0.951 58.926 58.000 -0.042 0.000 1.275 319 F CB -1.180 37.816 39.000 -0.006 0.000 1.008 319 F HN 0.003 nan 8.300 nan 0.000 0.480 320 S N 0.112 115.847 115.700 0.057 0.000 2.368 320 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 320 S C 2.349 176.767 174.600 -0.303 0.000 1.030 320 S CA 1.022 59.195 58.200 -0.044 0.000 0.999 320 S CB -0.605 62.586 63.200 -0.015 0.000 0.844 320 S HN 0.332 nan 8.310 nan 0.000 0.459 321 A N 1.195 123.610 122.820 -0.674 0.000 1.972 321 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 321 A C 1.847 179.083 177.584 -0.581 0.000 1.169 321 A CA 1.753 52.905 52.037 -1.474 0.000 0.635 321 A CB -0.530 17.716 19.000 -1.257 0.000 0.810 321 A HN 0.418 nan 8.150 nan 0.000 0.446 322 D N -0.856 119.429 120.400 -0.190 0.000 2.323 322 D HA 0.089 4.728 4.640 -0.000 0.000 0.209 322 D C 0.968 177.292 176.300 0.040 0.000 0.973 322 D CA -0.094 53.915 54.000 0.016 0.000 0.874 322 D CB -0.189 40.722 40.800 0.186 0.000 0.930 322 D HN 0.421 nan 8.370 nan 0.000 0.521 323 L N 0.000 121.235 121.223 0.020 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.867 54.840 0.044 0.000 0.813 323 L CB 0.000 42.101 42.059 0.070 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502