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 1ncq_1_B DATA FIRST_RESID 8 DATA SEQUENCE GYSDRVQQIT LGNSTITTQE AANAVVCYAE WPEYLPDVDA SDVNKTSKPD DATA SEQUENCE TSVCRFYTLD SKTWTTGSKG WCWKLPDALK DMGVFGQNMF FHSLGRSGYT DATA SEQUENCE VHVQCNATKF HSGCLLVVVI PEHQLASHEG GNVSVKYTFT HPGERGIDLS DATA SEQUENCE SANEVGGPVK DVLYNMNGTL LGNLLIFPHQ FINLRTNNTA TIVIPYINSV DATA SEQUENCE PIDSMTRHNN VSLMVIPIAP LTVPTGATPS LPITVTIAPM CTEFSGIRSK DATA SEQUENCE SIVPQ 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 175.054 174.900 0.256 0.000 0.946 8 G CA 0.000 45.140 45.100 0.066 0.000 0.502 9 Y N 1.468 121.768 120.300 0.000 0.000 2.377 9 Y HA 0.670 5.220 4.550 -0.000 0.000 0.330 9 Y C 0.777 176.679 175.900 0.003 0.000 1.108 9 Y CA -1.285 56.815 58.100 0.001 0.000 1.308 9 Y CB 1.508 39.968 38.460 -0.001 0.000 1.216 9 Y HN 0.135 nan 8.280 nan 0.000 0.518 10 S N 1.061 116.853 115.700 0.153 0.000 2.566 10 S HA 0.310 4.780 4.470 -0.000 0.000 0.298 10 S C 0.570 175.204 174.600 0.057 0.000 1.083 10 S CA -0.716 57.535 58.200 0.086 0.000 0.978 10 S CB 1.198 64.435 63.200 0.062 0.000 1.073 10 S HN 0.614 nan 8.310 nan 0.000 0.491 11 D N 1.461 121.891 120.400 0.049 0.000 2.263 11 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 11 D C 1.837 178.157 176.300 0.033 0.000 0.971 11 D CA 0.942 54.966 54.000 0.040 0.000 0.867 11 D CB 0.213 41.036 40.800 0.038 0.000 0.929 11 D HN 0.399 nan 8.370 nan 0.000 0.492 12 R N -0.338 120.180 120.500 0.031 0.000 2.127 12 R HA 0.077 4.417 4.340 -0.000 0.000 0.217 12 R C 0.279 176.590 176.300 0.018 0.000 1.074 12 R CA 0.294 56.409 56.100 0.026 0.000 0.991 12 R CB 0.181 30.496 30.300 0.025 0.000 0.895 12 R HN 0.060 nan 8.270 nan 0.000 0.450 13 V N 2.885 122.804 119.914 0.008 0.000 2.407 13 V HA 0.234 4.354 4.120 -0.000 0.000 0.278 13 V C -0.007 176.067 176.094 -0.032 0.000 1.037 13 V CA -0.336 61.956 62.300 -0.014 0.000 0.900 13 V CB 1.460 33.269 31.823 -0.023 0.000 0.983 13 V HN 0.174 nan 8.190 nan 0.000 0.459 14 Q N 3.629 123.406 119.800 -0.038 0.000 2.462 14 Q HA 0.568 4.908 4.340 -0.000 0.000 0.285 14 Q C -1.344 174.612 176.000 -0.072 0.000 1.035 14 Q CA -0.786 54.987 55.803 -0.050 0.000 0.799 14 Q CB 3.427 32.151 28.738 -0.024 0.000 1.452 14 Q HN 0.766 nan 8.270 nan 0.000 0.404 15 Q N 1.657 121.414 119.800 -0.071 0.000 2.305 15 Q HA 0.632 4.972 4.340 -0.000 0.000 0.271 15 Q C -1.775 174.202 176.000 -0.038 0.000 1.046 15 Q CA -0.414 55.344 55.803 -0.074 0.000 0.798 15 Q CB 1.675 30.373 28.738 -0.067 0.000 1.286 15 Q HN 0.673 nan 8.270 nan 0.000 0.435 16 I N 2.948 123.500 120.570 -0.030 0.000 2.447 16 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 16 I C -0.864 175.350 176.117 0.161 0.000 1.023 16 I CA -0.686 60.665 61.300 0.085 0.000 1.083 16 I CB 2.376 40.469 38.000 0.156 0.000 1.245 16 I HN 0.550 nan 8.210 nan 0.000 0.434 17 T N 7.114 121.739 114.554 0.120 0.000 2.786 17 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 17 T C -0.722 174.003 174.700 0.042 0.000 0.992 17 T CA -0.421 61.736 62.100 0.095 0.000 0.954 17 T CB 1.268 70.157 68.868 0.036 0.000 0.934 17 T HN 0.085 nan 8.240 nan 0.000 0.440 18 L N 3.322 124.541 121.223 -0.007 0.000 2.404 18 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 18 L C 0.946 177.748 176.870 -0.113 0.000 0.980 18 L CA 0.568 55.323 54.840 -0.141 0.000 0.836 18 L CB 0.646 42.450 42.059 -0.425 0.000 1.238 18 L HN 0.938 nan 8.230 nan 0.000 0.408 19 G N 4.302 113.059 108.800 -0.071 0.000 2.561 19 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.289 19 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.289 19 G C 0.530 175.414 174.900 -0.027 0.000 1.169 19 G CA 0.537 45.607 45.100 -0.049 0.000 0.980 19 G HN 0.940 nan 8.290 nan 0.000 0.550 20 N N 0.193 118.877 118.700 -0.028 0.000 2.273 20 N HA 0.389 5.129 4.740 -0.000 0.000 0.231 20 N C 0.299 175.808 175.510 -0.001 0.000 1.134 20 N CA 0.540 53.584 53.050 -0.010 0.000 0.856 20 N CB 0.505 38.988 38.487 -0.007 0.000 1.068 20 N HN 0.885 nan 8.380 nan 0.000 0.510 21 S N -0.297 115.411 115.700 0.013 0.000 2.500 21 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 21 S C -0.603 174.081 174.600 0.141 0.000 1.092 21 S CA -0.454 57.789 58.200 0.072 0.000 1.030 21 S CB 2.095 65.362 63.200 0.112 0.000 1.031 21 S HN 0.044 nan 8.310 nan 0.000 0.483 22 T N 3.062 117.662 114.554 0.077 0.000 2.893 22 T HA 0.600 4.950 4.350 -0.000 0.000 0.293 22 T C -0.772 173.872 174.700 -0.093 0.000 1.027 22 T CA -0.509 61.613 62.100 0.038 0.000 0.988 22 T CB 0.931 69.799 68.868 0.001 0.000 1.043 22 T HN 0.694 nan 8.240 nan 0.000 0.461 23 I N 2.685 123.140 120.570 -0.191 0.000 2.509 23 I HA 0.546 4.716 4.170 -0.000 0.000 0.293 23 I C 0.125 176.091 176.117 -0.252 0.000 1.020 23 I CA -0.689 60.394 61.300 -0.360 0.000 1.088 23 I CB 2.308 39.825 38.000 -0.805 0.000 1.267 23 I HN 0.725 nan 8.210 nan 0.000 0.430 24 T N 0.746 115.188 114.554 -0.187 0.000 2.907 24 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 24 T C -0.600 174.058 174.700 -0.071 0.000 1.043 24 T CA -0.784 61.245 62.100 -0.117 0.000 1.003 24 T CB 2.169 70.992 68.868 -0.074 0.000 1.084 24 T HN 0.594 nan 8.240 nan 0.000 0.483 25 T N 0.700 115.231 114.554 -0.038 0.000 3.041 25 T HA 0.365 4.715 4.350 -0.000 0.000 0.321 25 T C -0.469 174.233 174.700 0.004 0.000 1.184 25 T CA -0.557 61.552 62.100 0.015 0.000 1.050 25 T CB 1.893 70.813 68.868 0.087 0.000 1.159 25 T HN 0.711 nan 8.240 nan 0.000 0.469 26 Q N 2.087 121.892 119.800 0.007 0.000 2.219 26 Q HA 0.274 4.614 4.340 -0.000 0.000 0.209 26 Q C -0.106 175.902 176.000 0.013 0.000 0.854 26 Q CA 0.093 55.898 55.803 0.005 0.000 0.960 26 Q CB 0.916 29.655 28.738 0.001 0.000 1.116 26 Q HN 0.668 nan 8.270 nan 0.000 0.500 27 E N 0.626 120.838 120.200 0.020 0.000 4.139 27 E HA 0.337 4.687 4.350 -0.000 0.000 0.227 27 E C -1.077 175.542 176.600 0.031 0.000 1.187 27 E CA -0.277 56.137 56.400 0.023 0.000 1.324 27 E CB 1.206 30.918 29.700 0.019 0.000 1.207 27 E HN 0.176 nan 8.360 nan 0.000 0.422 28 A N 0.672 123.514 122.820 0.036 0.000 2.239 28 A HA 0.831 5.151 4.320 -0.000 0.000 0.303 28 A C 0.150 177.759 177.584 0.040 0.000 1.114 28 A CA -0.255 51.810 52.037 0.045 0.000 0.871 28 A CB 0.880 19.914 19.000 0.056 0.000 1.201 28 A HN 0.309 nan 8.150 nan 0.000 0.506 29 A N 0.706 123.551 122.820 0.042 0.000 3.297 29 A HA 0.564 4.884 4.320 -0.000 0.000 0.304 29 A C 0.118 177.723 177.584 0.035 0.000 0.963 29 A CA 0.242 52.303 52.037 0.041 0.000 0.935 29 A CB -0.982 18.049 19.000 0.051 0.000 1.093 29 A HN 1.302 nan 8.150 nan 0.000 0.480 30 N N -0.508 118.213 118.700 0.036 0.000 1.870 30 N HA -0.054 4.685 4.740 -0.000 0.000 0.135 30 N C -0.198 175.334 175.510 0.037 0.000 0.856 30 N CA 1.008 54.079 53.050 0.036 0.000 0.877 30 N CB -0.580 37.924 38.487 0.028 0.000 0.915 30 N HN 1.715 nan 8.380 nan 0.000 0.658 31 A N -0.809 122.032 122.820 0.034 0.000 2.589 31 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 31 A C -1.266 176.320 177.584 0.003 0.000 1.062 31 A CA -0.398 51.656 52.037 0.028 0.000 0.686 31 A CB 1.662 20.700 19.000 0.063 0.000 1.282 31 A HN 0.448 nan 8.150 nan 0.000 0.404 32 V N 1.398 121.288 119.914 -0.041 0.000 2.472 32 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 32 V C -0.393 175.644 176.094 -0.096 0.000 1.037 32 V CA -0.414 61.837 62.300 -0.081 0.000 0.908 32 V CB 1.651 33.386 31.823 -0.146 0.000 0.985 32 V HN 0.681 nan 8.190 nan 0.000 0.454 33 V N 3.773 123.639 119.914 -0.081 0.000 2.304 33 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 33 V C 0.151 176.169 176.094 -0.127 0.000 1.018 33 V CA -0.730 61.504 62.300 -0.111 0.000 0.814 33 V CB 1.120 32.960 31.823 0.028 0.000 1.021 33 V HN 1.031 nan 8.190 nan 0.000 0.440 34 C N 6.032 125.219 119.300 -0.188 0.000 2.298 34 C HA -0.019 4.441 4.460 -0.000 0.000 0.395 34 C C 1.037 175.923 174.990 -0.175 0.000 1.526 34 C CA 0.138 58.972 59.018 -0.307 0.000 1.458 34 C CB -2.108 25.515 27.740 -0.195 0.000 2.506 34 C HN 0.943 nan 8.230 nan 0.000 0.604 35 Y N 0.254 120.561 120.300 0.010 0.000 3.721 35 Y HA -0.280 4.270 4.550 -0.000 0.000 0.218 35 Y C 1.354 177.271 175.900 0.028 0.000 1.188 35 Y CA 1.491 59.602 58.100 0.019 0.000 1.607 35 Y CB -2.074 36.397 38.460 0.019 0.000 1.496 35 Y HN 1.349 nan 8.280 nan 0.000 0.626 36 A N -1.173 121.696 122.820 0.081 0.000 2.799 36 A HA -0.264 4.056 4.320 -0.000 0.000 0.287 36 A C 0.369 178.036 177.584 0.139 0.000 1.484 36 A CA 1.575 53.672 52.037 0.100 0.000 0.813 36 A CB -1.395 17.661 19.000 0.093 0.000 1.009 36 A HN 0.625 nan 8.150 nan 0.000 0.545 37 E N -0.749 119.533 120.200 0.137 0.000 2.218 37 E HA 0.284 4.634 4.350 -0.000 0.000 0.263 37 E C -0.341 176.337 176.600 0.131 0.000 0.879 37 E CA -0.688 55.803 56.400 0.152 0.000 0.762 37 E CB 1.033 30.814 29.700 0.134 0.000 1.166 37 E HN 0.498 nan 8.360 nan 0.000 0.415 38 W N 5.724 127.032 121.300 0.014 0.000 2.202 38 W HA 0.190 4.850 4.660 -0.000 0.000 0.332 38 W C -2.178 174.327 176.519 -0.022 0.000 1.263 38 W CA -1.692 55.648 57.345 -0.008 0.000 1.223 38 W CB 0.837 30.287 29.460 -0.016 0.000 1.128 38 W HN 0.358 nan 8.180 nan 0.000 0.573 39 P HA -0.003 nan 4.420 nan 0.000 0.269 39 P C -1.025 176.266 177.300 -0.014 0.000 1.209 39 P CA 0.699 63.726 63.100 -0.122 0.000 0.776 39 P CB 1.106 32.646 31.700 -0.266 0.000 0.876 40 E N 0.662 120.816 120.200 -0.077 0.000 2.433 40 E HA 0.346 4.696 4.350 -0.000 0.000 0.278 40 E C -1.086 175.411 176.600 -0.173 0.000 0.976 40 E CA -0.959 55.394 56.400 -0.078 0.000 0.793 40 E CB 0.638 30.362 29.700 0.040 0.000 1.311 40 E HN 0.255 nan 8.360 nan 0.000 0.460 41 Y N 0.242 120.525 120.300 -0.029 0.000 2.281 41 Y HA 0.212 4.762 4.550 -0.000 0.000 0.337 41 Y C 0.488 176.349 175.900 -0.064 0.000 1.304 41 Y CA -0.753 57.304 58.100 -0.071 0.000 1.465 41 Y CB 0.633 39.055 38.460 -0.064 0.000 1.350 41 Y HN 0.419 nan 8.280 nan 0.000 0.575 42 L N 6.011 127.293 121.223 0.099 0.000 2.369 42 L HA 0.316 4.656 4.340 -0.000 0.000 0.279 42 L C -2.298 174.595 176.870 0.038 0.000 1.108 42 L CA -1.702 53.153 54.840 0.025 0.000 0.852 42 L CB -0.224 41.815 42.059 -0.034 0.000 1.169 42 L HN 0.344 nan 8.230 nan 0.000 0.452 43 P HA 0.168 nan 4.420 nan 0.000 0.278 43 P C -0.307 177.003 177.300 0.017 0.000 1.238 43 P CA -0.372 62.745 63.100 0.029 0.000 0.794 43 P CB 0.977 32.698 31.700 0.034 0.000 0.955 44 D N 0.904 121.310 120.400 0.010 0.000 2.133 44 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 44 D C 1.799 178.105 176.300 0.010 0.000 1.001 44 D CA 1.060 55.063 54.000 0.006 0.000 0.844 44 D CB -0.716 40.086 40.800 0.003 0.000 0.944 44 D HN 0.128 nan 8.370 nan 0.000 0.447 45 V N 0.943 120.865 119.914 0.014 0.000 2.568 45 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 45 V C 0.972 177.077 176.094 0.018 0.000 1.072 45 V CA 2.016 64.325 62.300 0.015 0.000 1.084 45 V CB -0.107 31.726 31.823 0.017 0.000 0.676 45 V HN 0.028 nan 8.190 nan 0.000 0.469 46 D N -0.181 120.232 120.400 0.022 0.000 2.367 46 D HA 0.288 4.928 4.640 -0.000 0.000 0.207 46 D C 0.879 177.193 176.300 0.024 0.000 1.034 46 D CA 0.778 54.794 54.000 0.027 0.000 0.861 46 D CB 0.106 40.927 40.800 0.035 0.000 0.943 46 D HN 0.551 nan 8.370 nan 0.000 0.515 47 A N 0.114 122.944 122.820 0.016 0.000 2.445 47 A HA 0.365 4.685 4.320 -0.000 0.000 0.242 47 A C 1.301 178.894 177.584 0.015 0.000 1.075 47 A CA 0.198 52.242 52.037 0.012 0.000 0.777 47 A CB 0.979 19.981 19.000 0.004 0.000 1.013 47 A HN 0.059 nan 8.150 nan 0.000 0.493 48 S N -0.331 115.380 115.700 0.017 0.000 3.186 48 S HA 0.071 4.541 4.470 -0.000 0.000 0.253 48 S C 0.481 175.092 174.600 0.018 0.000 1.071 48 S CA 0.486 58.698 58.200 0.019 0.000 0.796 48 S CB -0.348 62.867 63.200 0.025 0.000 0.818 48 S HN 0.933 nan 8.310 nan 0.000 0.498 49 D N 2.249 122.661 120.400 0.019 0.000 2.487 49 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 49 D C 1.295 177.604 176.300 0.016 0.000 1.154 49 D CA 0.643 54.656 54.000 0.021 0.000 0.876 49 D CB 1.323 42.136 40.800 0.023 0.000 1.161 49 D HN 0.213 nan 8.370 nan 0.000 0.478 50 V N 1.336 121.260 119.914 0.017 0.000 3.461 50 V HA 0.093 4.213 4.120 -0.000 0.000 0.267 50 V C 0.658 176.760 176.094 0.014 0.000 1.186 50 V CA -0.055 62.252 62.300 0.013 0.000 1.154 50 V CB -0.756 31.075 31.823 0.013 0.000 0.802 50 V HN 0.429 nan 8.190 nan 0.000 0.474 51 N N 2.648 121.360 118.700 0.020 0.000 2.492 51 N HA 0.126 4.866 4.740 -0.000 0.000 0.260 51 N C -0.104 175.416 175.510 0.017 0.000 1.215 51 N CA 0.146 53.211 53.050 0.025 0.000 0.923 51 N CB 1.205 39.718 38.487 0.043 0.000 1.092 51 N HN 0.486 nan 8.380 nan 0.000 0.448 52 K N 1.000 121.409 120.400 0.014 0.000 2.412 52 K HA 0.024 4.344 4.320 -0.000 0.000 0.281 52 K C 0.303 176.908 176.600 0.009 0.000 1.027 52 K CA -0.286 56.002 56.287 0.002 0.000 0.989 52 K CB 0.392 32.892 32.500 -0.000 0.000 0.935 52 K HN 0.567 nan 8.250 nan 0.000 0.475 53 T N 0.508 115.054 114.554 -0.013 0.000 2.874 53 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 53 T C 0.007 174.699 174.700 -0.014 0.000 0.994 53 T CA -0.914 61.177 62.100 -0.016 0.000 1.015 53 T CB 1.528 70.365 68.868 -0.052 0.000 1.028 53 T HN 0.413 nan 8.240 nan 0.000 0.523 54 S N 0.442 116.145 115.700 0.005 0.000 2.451 54 S HA 0.444 4.913 4.470 -0.000 0.000 0.301 54 S C -0.711 173.917 174.600 0.045 0.000 1.116 54 S CA -0.920 57.303 58.200 0.039 0.000 1.093 54 S CB 0.082 63.341 63.200 0.098 0.000 1.017 54 S HN 0.699 nan 8.310 nan 0.000 0.482 55 K N 5.208 125.626 120.400 0.031 0.000 2.540 55 K HA 0.288 4.608 4.320 -0.000 0.000 0.218 55 K C -2.201 174.457 176.600 0.096 0.000 1.017 55 K CA -1.651 54.668 56.287 0.053 0.000 1.029 55 K CB 1.279 33.728 32.500 -0.085 0.000 1.348 55 K HN 0.377 nan 8.250 nan 0.000 0.508 56 P HA -0.197 nan 4.420 nan 0.000 0.223 56 P C 0.175 177.554 177.300 0.132 0.000 1.144 56 P CA 0.978 64.171 63.100 0.155 0.000 0.783 56 P CB 0.199 32.034 31.700 0.225 0.000 0.771 57 D N -1.215 119.270 120.400 0.143 0.000 3.845 57 D HA -0.255 4.385 4.640 -0.000 0.000 0.144 57 D C 1.268 177.624 176.300 0.093 0.000 0.889 57 D CA 2.817 56.889 54.000 0.119 0.000 1.096 57 D CB -1.584 39.267 40.800 0.085 0.000 0.515 57 D HN 0.230 nan 8.370 nan 0.000 0.525 58 T N -2.256 112.334 114.554 0.060 0.000 2.946 58 T HA -0.039 4.311 4.350 -0.000 0.000 0.271 58 T C 1.852 176.580 174.700 0.047 0.000 1.104 58 T CA 2.174 64.294 62.100 0.033 0.000 1.114 58 T CB -0.396 68.483 68.868 0.018 0.000 0.867 58 T HN 0.208 nan 8.240 nan 0.000 0.513 59 S N 0.512 116.265 115.700 0.088 0.000 2.522 59 S HA 0.124 4.594 4.470 -0.000 0.000 0.227 59 S C 1.946 176.663 174.600 0.195 0.000 0.986 59 S CA 0.736 59.005 58.200 0.116 0.000 0.929 59 S CB 0.070 63.338 63.200 0.113 0.000 0.769 59 S HN 0.740 nan 8.310 nan 0.000 0.529 60 V N -3.920 116.130 119.914 0.227 0.000 3.480 60 V HA 0.354 4.474 4.120 -0.000 0.000 0.263 60 V C 0.412 176.642 176.094 0.228 0.000 1.442 60 V CA -0.254 62.275 62.300 0.380 0.000 1.053 60 V CB -0.246 31.914 31.823 0.561 0.000 0.846 60 V HN 0.304 nan 8.190 nan 0.000 0.440 61 C N 4.658 124.005 119.300 0.078 0.000 2.298 61 C HA 0.766 5.226 4.460 -0.000 0.000 0.451 61 C C 0.691 175.570 174.990 -0.185 0.000 1.028 61 C CA -0.586 58.391 59.018 -0.069 0.000 1.324 61 C CB -2.382 25.322 27.740 -0.059 0.000 1.534 61 C HN 0.770 nan 8.230 nan 0.000 0.528 62 R N -0.310 120.012 120.500 -0.296 0.000 2.752 62 R HA 0.598 4.938 4.340 -0.000 0.000 0.271 62 R C -1.373 174.564 176.300 -0.605 0.000 1.026 62 R CA -0.810 55.031 56.100 -0.432 0.000 0.901 62 R CB 0.818 30.909 30.300 -0.348 0.000 1.243 62 R HN 0.164 nan 8.270 nan 0.000 0.463 63 F N 1.306 121.048 119.950 -0.346 0.000 2.467 63 F HA 0.299 4.826 4.527 -0.000 0.000 0.362 63 F C -0.365 175.197 175.800 -0.397 0.000 1.090 63 F CA -0.034 57.796 58.000 -0.283 0.000 1.202 63 F CB 0.681 39.584 39.000 -0.160 0.000 1.113 63 F HN 0.281 nan 8.300 nan 0.000 0.541 64 Y N 1.268 121.656 120.300 0.147 0.000 2.341 64 Y HA 0.331 4.881 4.550 -0.000 0.000 0.338 64 Y C 0.222 176.144 175.900 0.037 0.000 0.965 64 Y CA -0.955 57.186 58.100 0.068 0.000 1.108 64 Y CB 1.772 40.247 38.460 0.025 0.000 1.180 64 Y HN 0.381 nan 8.280 nan 0.000 0.458 65 T N 5.470 120.114 114.554 0.151 0.000 2.744 65 T HA 0.346 4.696 4.350 -0.000 0.000 0.291 65 T C -0.014 174.703 174.700 0.027 0.000 0.957 65 T CA -0.572 61.555 62.100 0.045 0.000 1.002 65 T CB 0.214 69.087 68.868 0.009 0.000 0.919 65 T HN 0.203 nan 8.240 nan 0.000 0.468 66 L N 2.561 123.758 121.223 -0.044 0.000 2.475 66 L HA 0.301 4.641 4.340 -0.000 0.000 0.250 66 L C 0.925 177.787 176.870 -0.014 0.000 1.224 66 L CA -0.089 54.727 54.840 -0.041 0.000 0.821 66 L CB 0.136 42.101 42.059 -0.157 0.000 1.141 66 L HN 0.515 nan 8.230 nan 0.000 0.494 67 D N -0.255 120.167 120.400 0.038 0.000 2.389 67 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 67 D C -0.251 176.061 176.300 0.020 0.000 1.128 67 D CA 0.159 54.184 54.000 0.041 0.000 0.884 67 D CB 0.628 41.471 40.800 0.073 0.000 1.194 67 D HN 0.389 nan 8.370 nan 0.000 0.441 68 S N 2.039 117.734 115.700 -0.008 0.000 2.562 68 S HA 0.149 4.619 4.470 -0.000 0.000 0.281 68 S C 0.460 175.030 174.600 -0.049 0.000 1.333 68 S CA -0.228 57.946 58.200 -0.044 0.000 1.052 68 S CB 0.829 64.007 63.200 -0.038 0.000 0.884 68 S HN 0.210 nan 8.310 nan 0.000 0.506 69 K N 1.346 121.658 120.400 -0.147 0.000 2.123 69 K HA 0.537 4.857 4.320 -0.000 0.000 0.248 69 K C -0.406 176.111 176.600 -0.138 0.000 0.969 69 K CA -0.336 55.804 56.287 -0.246 0.000 0.882 69 K CB 1.231 33.242 32.500 -0.814 0.000 1.080 69 K HN 0.463 nan 8.250 nan 0.000 0.441 70 T N 1.733 116.303 114.554 0.026 0.000 2.772 70 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 70 T C -1.326 173.604 174.700 0.383 0.000 0.994 70 T CA -0.530 61.667 62.100 0.161 0.000 0.951 70 T CB 0.145 69.107 68.868 0.156 0.000 0.933 70 T HN 0.367 nan 8.240 nan 0.000 0.447 71 W N 5.958 127.353 121.300 0.158 0.000 2.358 71 W HA 0.478 5.138 4.660 -0.000 0.000 0.307 71 W C 0.293 176.935 176.519 0.206 0.000 1.203 71 W CA -0.997 56.532 57.345 0.306 0.000 1.279 71 W CB -0.132 29.472 29.460 0.239 0.000 1.264 71 W HN 0.696 nan 8.180 nan 0.000 0.474 72 T N 1.140 115.989 114.554 0.492 0.000 2.927 72 T HA 0.206 4.556 4.350 -0.000 0.000 0.286 72 T C 0.859 175.652 174.700 0.156 0.000 1.040 72 T CA -0.265 61.949 62.100 0.189 0.000 1.010 72 T CB 1.526 70.491 68.868 0.163 0.000 1.177 72 T HN 0.275 nan 8.240 nan 0.000 0.546 73 T N -0.497 114.085 114.554 0.046 0.000 2.946 73 T HA 0.074 4.424 4.350 -0.000 0.000 0.271 73 T C 1.551 176.305 174.700 0.089 0.000 1.104 73 T CA 1.793 63.916 62.100 0.038 0.000 1.114 73 T CB -1.095 67.774 68.868 0.002 0.000 0.867 73 T HN 0.863 nan 8.240 nan 0.000 0.513 74 G N -0.170 108.692 108.800 0.102 0.000 3.192 74 G HA2 0.292 4.252 3.960 -0.000 0.000 0.239 74 G HA3 0.292 4.252 3.960 -0.000 0.000 0.239 74 G C 0.288 175.223 174.900 0.059 0.000 1.084 74 G CA -0.226 44.916 45.100 0.070 0.000 0.784 74 G HN 0.419 nan 8.290 nan 0.000 0.540 75 S N 0.980 116.761 115.700 0.135 0.000 2.558 75 S HA 0.147 4.617 4.470 -0.000 0.000 0.288 75 S C 1.066 175.559 174.600 -0.178 0.000 1.318 75 S CA -0.055 58.141 58.200 -0.006 0.000 1.056 75 S CB 1.499 64.807 63.200 0.180 0.000 0.853 75 S HN 0.139 nan 8.310 nan 0.000 0.505 76 K N 1.155 121.328 120.400 -0.379 0.000 2.276 76 K HA 0.295 4.615 4.320 -0.000 0.000 0.198 76 K C 1.111 177.410 176.600 -0.503 0.000 1.052 76 K CA 0.702 56.781 56.287 -0.347 0.000 0.984 76 K CB 0.056 32.386 32.500 -0.285 0.000 0.836 76 K HN 0.889 nan 8.250 nan 0.000 0.490 77 G N -0.135 108.086 108.800 -0.966 0.000 2.359 77 G HA2 0.114 4.074 3.960 -0.000 0.000 0.314 77 G HA3 0.114 4.074 3.960 -0.000 0.000 0.314 77 G C -1.818 172.389 174.900 -1.155 0.000 1.364 77 G CA -1.007 43.508 45.100 -0.975 0.000 0.978 77 G HN -0.000 nan 8.290 nan 0.000 0.615 78 W N -1.199 119.976 121.300 -0.207 0.000 3.033 78 W HA 0.618 5.278 4.660 -0.000 0.000 0.336 78 W C -0.554 175.701 176.519 -0.440 0.000 1.173 78 W CA -1.100 55.988 57.345 -0.428 0.000 1.185 78 W CB 2.130 31.195 29.460 -0.658 0.000 1.425 78 W HN 0.874 nan 8.180 nan 0.000 0.536 79 C N 3.075 122.144 119.300 -0.386 0.000 2.481 79 C HA 0.708 5.168 4.460 -0.000 0.000 0.324 79 C C -0.571 174.225 174.990 -0.323 0.000 1.170 79 C CA -0.253 58.645 59.018 -0.201 0.000 1.361 79 C CB 0.286 27.982 27.740 -0.074 0.000 1.977 79 C HN 0.731 nan 8.230 nan 0.000 0.459 80 W N 3.654 124.968 121.300 0.023 0.000 2.719 80 W HA 0.570 5.230 4.660 -0.000 0.000 0.352 80 W C -0.336 176.151 176.519 -0.055 0.000 1.085 80 W CA -0.714 56.621 57.345 -0.016 0.000 1.187 80 W CB 2.087 31.524 29.460 -0.039 0.000 1.417 80 W HN 0.531 nan 8.180 nan 0.000 0.557 81 K N 1.311 121.802 120.400 0.152 0.000 2.371 81 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 81 K C -0.994 175.586 176.600 -0.033 0.000 0.934 81 K CA -0.555 55.739 56.287 0.011 0.000 0.798 81 K CB 2.322 34.776 32.500 -0.077 0.000 1.204 81 K HN 0.254 nan 8.250 nan 0.000 0.427 82 L N 3.973 125.134 121.223 -0.103 0.000 2.346 82 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 82 L C -1.621 175.229 176.870 -0.033 0.000 1.007 82 L CA -1.966 52.782 54.840 -0.153 0.000 0.818 82 L CB 2.201 43.957 42.059 -0.505 0.000 1.284 82 L HN 0.556 nan 8.230 nan 0.000 0.424 83 P HA -0.080 nan 4.420 nan 0.000 0.245 83 P C 0.643 178.043 177.300 0.166 0.000 1.212 83 P CA 0.476 63.712 63.100 0.227 0.000 0.774 83 P CB 0.386 32.339 31.700 0.422 0.000 0.999 84 D N 2.031 122.474 120.400 0.073 0.000 2.204 84 D HA -0.248 4.392 4.640 -0.000 0.000 0.189 84 D C 2.066 178.443 176.300 0.128 0.000 1.006 84 D CA 2.307 56.361 54.000 0.089 0.000 0.855 84 D CB -0.694 40.084 40.800 -0.036 0.000 0.946 84 D HN 0.061 nan 8.370 nan 0.000 0.448 85 A N -0.500 122.379 122.820 0.098 0.000 2.084 85 A HA -0.103 4.217 4.320 -0.000 0.000 0.221 85 A C 2.088 179.724 177.584 0.086 0.000 1.161 85 A CA 1.289 53.399 52.037 0.121 0.000 0.653 85 A CB -0.553 18.506 19.000 0.098 0.000 0.802 85 A HN 0.460 nan 8.150 nan 0.000 0.457 86 L N -0.498 120.786 121.223 0.103 0.000 2.769 86 L HA 0.076 4.416 4.340 -0.000 0.000 0.240 86 L C 2.052 179.057 176.870 0.225 0.000 1.163 86 L CA 0.236 55.130 54.840 0.090 0.000 0.962 86 L CB -0.015 42.046 42.059 0.003 0.000 1.258 86 L HN 0.427 nan 8.230 nan 0.000 0.513 87 K N 0.226 120.770 120.400 0.240 0.000 2.281 87 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 87 K C 0.099 176.894 176.600 0.325 0.000 1.046 87 K CA 1.541 58.013 56.287 0.309 0.000 0.938 87 K CB 0.102 32.833 32.500 0.385 0.000 0.737 87 K HN 0.306 nan 8.250 nan 0.000 0.458 88 D N 0.480 120.991 120.400 0.185 0.000 2.501 88 D HA 0.130 4.770 4.640 -0.000 0.000 0.224 88 D C -0.239 176.093 176.300 0.052 0.000 1.202 88 D CA -0.106 53.966 54.000 0.120 0.000 0.829 88 D CB 0.421 41.273 40.800 0.087 0.000 1.023 88 D HN 0.121 nan 8.370 nan 0.000 0.499 89 M N 0.982 120.568 119.600 -0.024 0.000 2.094 89 M HA 0.276 4.756 4.480 -0.000 0.000 0.348 89 M C 1.377 177.593 176.300 -0.141 0.000 1.267 89 M CA -0.158 54.995 55.300 -0.245 0.000 1.125 89 M CB 0.271 32.360 32.600 -0.852 0.000 1.527 89 M HN 0.083 nan 8.290 nan 0.000 0.447 90 G N 3.232 112.075 108.800 0.070 0.000 2.629 90 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.335 90 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.335 90 G C 0.910 175.914 174.900 0.173 0.000 1.347 90 G CA 0.414 45.623 45.100 0.182 0.000 0.979 90 G HN 0.473 nan 8.290 nan 0.000 0.534 91 V N 0.431 120.477 119.914 0.220 0.000 2.626 91 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 91 V C 2.305 178.501 176.094 0.171 0.000 1.067 91 V CA 2.520 64.923 62.300 0.171 0.000 1.081 91 V CB -0.782 31.139 31.823 0.162 0.000 0.686 91 V HN 0.542 nan 8.190 nan 0.000 0.468 92 F N 2.194 122.218 119.950 0.124 0.000 2.102 92 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 92 F C 2.226 178.062 175.800 0.060 0.000 1.105 92 F CA 1.791 59.871 58.000 0.134 0.000 1.239 92 F CB -0.861 38.222 39.000 0.137 0.000 0.991 92 F HN 0.152 nan 8.300 nan 0.000 0.474 93 G N -0.163 108.711 108.800 0.123 0.000 2.446 93 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 93 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 93 G C 1.494 176.461 174.900 0.112 0.000 1.168 93 G CA 0.781 45.941 45.100 0.101 0.000 0.771 93 G HN 0.340 nan 8.290 nan 0.000 0.551 94 Q N 0.723 120.599 119.800 0.127 0.000 2.045 94 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 94 Q C 2.486 178.583 176.000 0.160 0.000 0.991 94 Q CA 1.146 57.080 55.803 0.218 0.000 0.851 94 Q CB -0.672 28.191 28.738 0.208 0.000 0.911 94 Q HN 0.461 nan 8.270 nan 0.000 0.418 95 N N 0.216 118.814 118.700 -0.170 0.000 2.205 95 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 95 N C 1.817 177.018 175.510 -0.515 0.000 1.015 95 N CA 0.866 53.604 53.050 -0.520 0.000 0.862 95 N CB -0.179 37.401 38.487 -1.512 0.000 0.986 95 N HN 0.283 nan 8.380 nan 0.000 0.429 96 M N -0.518 118.781 119.600 -0.503 0.000 2.108 96 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 96 M C 1.164 177.230 176.300 -0.391 0.000 1.066 96 M CA 1.649 56.703 55.300 -0.410 0.000 1.107 96 M CB -0.079 32.170 32.600 -0.586 0.000 1.356 96 M HN 0.027 nan 8.290 nan 0.000 0.406 97 F N -2.196 117.705 119.950 -0.083 0.000 2.569 97 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 97 F C 1.537 177.207 175.800 -0.215 0.000 1.115 97 F CA 0.524 58.438 58.000 -0.143 0.000 1.450 97 F CB -0.192 38.670 39.000 -0.230 0.000 1.107 97 F HN -0.015 nan 8.300 nan 0.000 0.563 98 F N -1.180 118.774 119.950 0.007 0.000 2.710 98 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 98 F C 0.574 176.199 175.800 -0.292 0.000 1.137 98 F CA 0.340 58.253 58.000 -0.146 0.000 1.444 98 F CB -0.515 38.341 39.000 -0.240 0.000 1.111 98 F HN -0.119 nan 8.300 nan 0.000 0.580 99 H N -2.471 116.654 119.070 0.092 0.000 2.529 99 H HA 0.247 4.803 4.556 -0.000 0.000 0.348 99 H C 1.101 176.471 175.328 0.071 0.000 1.152 99 H CA -0.093 56.008 56.048 0.088 0.000 1.202 99 H CB 1.765 31.602 29.762 0.124 0.000 1.562 99 H HN -0.241 nan 8.280 nan 0.000 0.515 100 S N 1.852 117.669 115.700 0.195 0.000 2.387 100 S HA 0.087 4.557 4.470 -0.000 0.000 0.226 100 S C 0.327 175.007 174.600 0.134 0.000 1.026 100 S CA 0.793 59.071 58.200 0.128 0.000 0.972 100 S CB 0.031 63.291 63.200 0.101 0.000 0.814 100 S HN 0.398 nan 8.310 nan 0.000 0.477 101 L N -0.585 120.735 121.223 0.162 0.000 2.350 101 L HA 0.798 5.138 4.340 -0.000 0.000 0.260 101 L C 0.033 176.964 176.870 0.103 0.000 1.015 101 L CA -0.628 54.280 54.840 0.114 0.000 0.821 101 L CB 2.327 44.431 42.059 0.074 0.000 1.370 101 L HN 0.218 nan 8.230 nan 0.000 0.416 102 G N 0.720 109.526 108.800 0.010 0.000 2.601 102 G HA2 0.662 4.622 3.960 -0.000 0.000 0.291 102 G HA3 0.662 4.622 3.960 -0.000 0.000 0.291 102 G C -2.193 172.560 174.900 -0.246 0.000 1.456 102 G CA -0.703 44.301 45.100 -0.159 0.000 0.804 102 G HN 0.725 nan 8.290 nan 0.000 0.499 103 R N -0.862 119.366 120.500 -0.454 0.000 2.604 103 R HA 0.830 5.170 4.340 -0.000 0.000 0.270 103 R C -1.683 174.314 176.300 -0.506 0.000 1.052 103 R CA -0.599 55.131 56.100 -0.616 0.000 0.902 103 R CB 1.833 31.502 30.300 -1.051 0.000 1.233 103 R HN 1.071 nan 8.270 nan 0.000 0.455 104 S N 0.922 116.435 115.700 -0.312 0.000 2.587 104 S HA 0.739 5.209 4.470 -0.000 0.000 0.269 104 S C -1.217 173.145 174.600 -0.397 0.000 1.154 104 S CA -0.116 57.865 58.200 -0.365 0.000 0.824 104 S CB 1.664 64.656 63.200 -0.345 0.000 1.118 104 S HN 1.000 nan 8.310 nan 0.000 0.462 105 G N 0.568 109.017 108.800 -0.585 0.000 2.735 105 G HA2 0.817 4.777 3.960 -0.000 0.000 0.301 105 G HA3 0.817 4.777 3.960 -0.000 0.000 0.301 105 G C -2.100 172.303 174.900 -0.828 0.000 1.279 105 G CA -0.588 44.211 45.100 -0.502 0.000 1.019 105 G HN 0.611 nan 8.290 nan 0.000 0.497 106 Y N -2.046 118.150 120.300 -0.172 0.000 2.638 106 Y HA 0.587 5.137 4.550 -0.000 0.000 0.335 106 Y C -0.106 175.671 175.900 -0.206 0.000 1.155 106 Y CA -0.963 57.024 58.100 -0.189 0.000 1.046 106 Y CB 2.031 40.403 38.460 -0.147 0.000 1.303 106 Y HN 0.445 nan 8.280 nan 0.000 0.460 107 T N 2.018 116.576 114.554 0.008 0.000 2.833 107 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 107 T C -1.042 173.739 174.700 0.135 0.000 1.015 107 T CA -0.535 61.571 62.100 0.011 0.000 0.963 107 T CB 0.710 69.587 68.868 0.015 0.000 0.955 107 T HN 0.356 nan 8.240 nan 0.000 0.449 108 V N 4.105 124.063 119.914 0.073 0.000 2.439 108 V HA 0.397 4.517 4.120 -0.000 0.000 0.282 108 V C -0.415 175.737 176.094 0.097 0.000 1.039 108 V CA -0.638 61.689 62.300 0.045 0.000 0.913 108 V CB 1.149 32.936 31.823 -0.059 0.000 0.983 108 V HN 0.845 nan 8.190 nan 0.000 0.460 109 H N 3.478 122.513 119.070 -0.057 0.000 2.970 109 H HA 0.594 5.150 4.556 -0.000 0.000 0.315 109 H C -1.074 174.159 175.328 -0.158 0.000 0.992 109 H CA -0.362 55.617 56.048 -0.115 0.000 1.363 109 H CB 1.461 31.103 29.762 -0.200 0.000 1.532 109 H HN 0.400 nan 8.280 nan 0.000 0.514 110 V N 5.741 125.413 119.914 -0.404 0.000 2.439 110 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 110 V C -0.203 175.620 176.094 -0.451 0.000 1.039 110 V CA -0.544 61.535 62.300 -0.368 0.000 0.913 110 V CB 1.422 33.101 31.823 -0.239 0.000 0.983 110 V HN 0.766 nan 8.190 nan 0.000 0.460 111 Q N 2.771 122.363 119.800 -0.347 0.000 2.342 111 Q HA 0.740 5.080 4.340 -0.000 0.000 0.267 111 Q C -0.830 175.092 176.000 -0.130 0.000 1.038 111 Q CA -0.364 55.284 55.803 -0.259 0.000 0.832 111 Q CB 2.355 30.964 28.738 -0.215 0.000 1.323 111 Q HN 0.779 nan 8.270 nan 0.000 0.448 112 C N 3.807 123.067 119.300 -0.065 0.000 3.096 112 C HA 0.360 4.820 4.460 -0.000 0.000 0.391 112 C C -1.692 173.318 174.990 0.034 0.000 1.085 112 C CA -0.709 58.321 59.018 0.020 0.000 1.289 112 C CB -0.166 27.637 27.740 0.105 0.000 1.685 112 C HN 1.006 nan 8.230 nan 0.000 0.515 113 N N 4.116 122.817 118.700 0.001 0.000 2.443 113 N HA 0.861 5.601 4.740 -0.000 0.000 0.293 113 N C -0.087 175.372 175.510 -0.084 0.000 1.159 113 N CA 0.067 53.103 53.050 -0.024 0.000 0.904 113 N CB 2.381 40.850 38.487 -0.030 0.000 1.214 113 N HN 0.833 nan 8.380 nan 0.000 0.513 114 A N 0.323 123.061 122.820 -0.137 0.000 3.508 114 A HA 0.721 5.041 4.320 -0.000 0.000 0.169 114 A C -0.477 176.963 177.584 -0.240 0.000 0.817 114 A CA 0.267 52.082 52.037 -0.371 0.000 1.256 114 A CB 0.295 19.004 19.000 -0.485 0.000 2.053 114 A HN 0.950 nan 8.150 nan 0.000 0.825 115 T N -2.568 111.895 114.554 -0.151 0.000 2.816 115 T HA 0.491 4.841 4.350 -0.000 0.000 0.299 115 T C -0.240 174.578 174.700 0.197 0.000 1.230 115 T CA -0.358 61.826 62.100 0.140 0.000 1.007 115 T CB 1.462 70.552 68.868 0.370 0.000 1.289 115 T HN 0.400 nan 8.240 nan 0.000 0.508 116 K N -0.196 120.279 120.400 0.125 0.000 2.574 116 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 116 K C 0.277 176.765 176.600 -0.186 0.000 1.035 116 K CA 0.808 57.054 56.287 -0.069 0.000 0.982 116 K CB -0.380 32.000 32.500 -0.200 0.000 0.795 116 K HN 0.506 nan 8.250 nan 0.000 0.491 117 F N -1.144 118.869 119.950 0.105 0.000 2.694 117 F HA 0.130 4.657 4.527 -0.000 0.000 0.292 117 F C 0.932 176.741 175.800 0.015 0.000 1.121 117 F CA -0.339 57.688 58.000 0.045 0.000 1.352 117 F CB 0.008 39.013 39.000 0.009 0.000 1.107 117 F HN -0.049 nan 8.300 nan 0.000 0.597 118 H N -0.038 119.113 119.070 0.135 0.000 2.581 118 H HA 0.494 5.050 4.556 -0.000 0.000 0.369 118 H C 0.312 175.644 175.328 0.007 0.000 1.351 118 H CA -0.177 55.892 56.048 0.036 0.000 1.434 118 H CB 0.788 30.547 29.762 -0.006 0.000 1.558 118 H HN 0.003 nan 8.280 nan 0.000 0.608 119 S N -0.679 115.085 115.700 0.107 0.000 2.537 119 S HA 0.740 5.210 4.470 -0.000 0.000 0.271 119 S C -0.498 174.131 174.600 0.048 0.000 1.148 119 S CA -0.219 58.021 58.200 0.066 0.000 0.868 119 S CB 1.931 65.153 63.200 0.036 0.000 1.115 119 S HN 1.196 nan 8.310 nan 0.000 0.461 120 G N -0.518 108.360 108.800 0.130 0.000 2.376 120 G HA2 0.465 4.425 3.960 -0.000 0.000 0.302 120 G HA3 0.465 4.425 3.960 -0.000 0.000 0.302 120 G C -1.532 173.611 174.900 0.405 0.000 1.586 120 G CA -0.066 45.206 45.100 0.286 0.000 0.907 120 G HN 1.611 nan 8.290 nan 0.000 0.655 121 C N 2.226 121.788 119.300 0.437 0.000 2.522 121 C HA 0.733 5.193 4.460 -0.000 0.000 0.344 121 C C -0.234 174.897 174.990 0.234 0.000 1.104 121 C CA -0.635 58.548 59.018 0.276 0.000 1.317 121 C CB -0.579 27.224 27.740 0.106 0.000 1.896 121 C HN 0.736 nan 8.230 nan 0.000 0.443 122 L N 5.402 126.721 121.223 0.161 0.000 2.307 122 L HA 0.576 4.916 4.340 -0.000 0.000 0.282 122 L C -0.197 176.793 176.870 0.199 0.000 1.051 122 L CA -0.665 54.189 54.840 0.022 0.000 0.804 122 L CB 1.387 43.339 42.059 -0.178 0.000 1.197 122 L HN 0.503 nan 8.230 nan 0.000 0.431 123 L N 4.313 125.602 121.223 0.111 0.000 2.272 123 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 123 L C -0.640 176.173 176.870 -0.096 0.000 1.032 123 L CA -0.078 54.719 54.840 -0.071 0.000 0.810 123 L CB 1.493 43.497 42.059 -0.092 0.000 1.205 123 L HN 0.264 nan 8.230 nan 0.000 0.422 124 V N 6.439 126.273 119.914 -0.134 0.000 2.334 124 V HA 0.594 4.714 4.120 -0.000 0.000 0.281 124 V C -0.357 175.688 176.094 -0.081 0.000 1.016 124 V CA -0.508 61.747 62.300 -0.075 0.000 0.832 124 V CB 1.401 33.183 31.823 -0.068 0.000 0.999 124 V HN 0.634 nan 8.190 nan 0.000 0.439 125 V N 6.237 126.112 119.914 -0.065 0.000 2.876 125 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 125 V C -0.892 175.143 176.094 -0.098 0.000 1.085 125 V CA -0.390 61.875 62.300 -0.058 0.000 0.945 125 V CB 2.721 34.504 31.823 -0.067 0.000 1.017 125 V HN 0.543 nan 8.190 nan 0.000 0.428 126 V N 7.285 127.139 119.914 -0.100 0.000 2.370 126 V HA 0.541 4.661 4.120 -0.000 0.000 0.283 126 V C -0.198 175.745 176.094 -0.251 0.000 1.023 126 V CA -0.324 61.892 62.300 -0.140 0.000 0.857 126 V CB 1.442 33.212 31.823 -0.090 0.000 0.985 126 V HN 0.690 nan 8.190 nan 0.000 0.443 127 I N 7.253 127.580 120.570 -0.404 0.000 2.382 127 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 127 I C -2.556 173.352 176.117 -0.348 0.000 1.007 127 I CA -2.015 58.844 61.300 -0.735 0.000 1.142 127 I CB 2.120 39.466 38.000 -1.090 0.000 1.289 127 I HN 0.397 nan 8.210 nan 0.000 0.453 128 P HA 0.066 nan 4.420 nan 0.000 0.271 128 P C -0.473 176.831 177.300 0.006 0.000 1.216 128 P CA 0.033 63.122 63.100 -0.019 0.000 0.776 128 P CB 0.400 32.148 31.700 0.081 0.000 0.881 129 E N 0.409 120.634 120.200 0.041 0.000 2.210 129 E HA -0.292 4.058 4.350 -0.000 0.000 0.201 129 E C -0.261 176.404 176.600 0.109 0.000 1.339 129 E CA 0.764 57.223 56.400 0.100 0.000 0.699 129 E CB -2.090 27.673 29.700 0.105 0.000 1.126 129 E HN 0.694 nan 8.360 nan 0.000 0.355 130 H N 0.928 119.967 119.070 -0.052 0.000 3.045 130 H HA 0.147 4.703 4.556 -0.000 0.000 0.254 130 H C 0.638 175.945 175.328 -0.035 0.000 1.747 130 H CA -0.181 55.822 56.048 -0.076 0.000 1.444 130 H CB 0.282 29.970 29.762 -0.125 0.000 1.778 130 H HN 0.221 nan 8.280 nan 0.000 0.544 131 Q N 5.547 125.356 119.800 0.015 0.000 2.324 131 Q HA 0.133 4.473 4.340 -0.000 0.000 0.257 131 Q C -0.473 175.441 176.000 -0.144 0.000 1.080 131 Q CA -0.528 55.241 55.803 -0.056 0.000 0.907 131 Q CB 0.436 29.172 28.738 -0.003 0.000 1.274 131 Q HN 0.671 nan 8.270 nan 0.000 0.434 132 L N 2.500 123.591 121.223 -0.221 0.000 2.464 132 L HA 0.426 4.766 4.340 -0.000 0.000 0.264 132 L C 0.270 177.072 176.870 -0.114 0.000 1.199 132 L CA -0.559 54.145 54.840 -0.227 0.000 0.818 132 L CB 0.595 42.521 42.059 -0.222 0.000 1.102 132 L HN 0.665 nan 8.230 nan 0.000 0.473 133 A N 1.306 124.072 122.820 -0.090 0.000 2.320 133 A HA 0.513 4.833 4.320 -0.000 0.000 0.334 133 A C -0.247 177.287 177.584 -0.083 0.000 1.147 133 A CA -0.390 51.607 52.037 -0.066 0.000 0.820 133 A CB 1.512 20.489 19.000 -0.039 0.000 1.218 133 A HN 0.596 nan 8.150 nan 0.000 0.482 134 S N 0.042 115.674 115.700 -0.114 0.000 2.513 134 S HA 0.221 4.691 4.470 -0.000 0.000 0.276 134 S C 1.340 175.817 174.600 -0.205 0.000 1.254 134 S CA -0.290 57.778 58.200 -0.220 0.000 1.053 134 S CB 0.082 63.139 63.200 -0.238 0.000 0.958 134 S HN 0.821 nan 8.310 nan 0.000 0.491 135 H N 2.715 121.746 119.070 -0.064 0.000 2.518 135 H HA 0.029 4.585 4.556 -0.000 0.000 0.289 135 H C 1.235 176.537 175.328 -0.043 0.000 1.051 135 H CA 1.195 57.214 56.048 -0.049 0.000 1.280 135 H CB 0.023 29.750 29.762 -0.060 0.000 1.380 135 H HN 0.717 nan 8.280 nan 0.000 0.566 136 E N 1.117 121.179 120.200 -0.230 0.000 2.418 136 E HA 0.100 4.450 4.350 -0.000 0.000 0.197 136 E C 1.128 177.700 176.600 -0.047 0.000 1.026 136 E CA 0.373 56.731 56.400 -0.070 0.000 0.862 136 E CB 0.112 29.720 29.700 -0.154 0.000 0.799 136 E HN 0.694 nan 8.360 nan 0.000 0.518 137 G N -0.297 108.466 108.800 -0.062 0.000 2.552 137 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 137 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 137 G C 0.738 175.610 174.900 -0.047 0.000 1.234 137 G CA -0.386 44.688 45.100 -0.043 0.000 0.944 137 G HN 0.792 nan 8.290 nan 0.000 0.568 138 G N 0.134 108.914 108.800 -0.034 0.000 2.672 138 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.324 138 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.324 138 G C 0.773 175.653 174.900 -0.034 0.000 1.286 138 G CA 1.855 46.937 45.100 -0.031 0.000 1.004 138 G HN 2.610 nan 8.290 nan 0.000 0.548 139 N N -0.110 118.570 118.700 -0.033 0.000 2.416 139 N HA 0.318 5.058 4.740 -0.000 0.000 0.267 139 N C 0.028 175.515 175.510 -0.038 0.000 1.294 139 N CA 0.367 53.398 53.050 -0.032 0.000 0.891 139 N CB 0.356 38.830 38.487 -0.022 0.000 1.238 139 N HN 0.613 nan 8.380 nan 0.000 0.508 140 V N 0.704 120.585 119.914 -0.055 0.000 2.715 140 V HA 0.178 4.298 4.120 -0.000 0.000 0.299 140 V C 1.001 177.053 176.094 -0.071 0.000 1.054 140 V CA -0.332 61.926 62.300 -0.069 0.000 1.077 140 V CB 1.026 32.784 31.823 -0.109 0.000 0.972 140 V HN 0.455 nan 8.190 nan 0.000 0.484 141 S N 3.303 118.972 115.700 -0.051 0.000 2.713 141 S HA 0.610 5.080 4.470 -0.000 0.000 0.277 141 S C -0.577 173.998 174.600 -0.043 0.000 1.168 141 S CA -0.589 57.592 58.200 -0.032 0.000 0.994 141 S CB 1.584 64.787 63.200 0.004 0.000 1.054 141 S HN 0.478 nan 8.310 nan 0.000 0.555 142 V N 3.877 123.789 119.914 -0.003 0.000 2.349 142 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 142 V C -0.176 176.001 176.094 0.139 0.000 1.014 142 V CA -0.944 61.371 62.300 0.025 0.000 0.826 142 V CB 1.296 33.122 31.823 0.006 0.000 1.009 142 V HN 0.803 nan 8.190 nan 0.000 0.431 143 K N 3.095 123.639 120.400 0.240 0.000 2.469 143 K HA -0.019 4.301 4.320 -0.000 0.000 0.274 143 K C 0.938 177.733 176.600 0.325 0.000 0.983 143 K CA 0.005 56.478 56.287 0.310 0.000 0.974 143 K CB 1.059 33.799 32.500 0.400 0.000 0.913 143 K HN 0.701 nan 8.250 nan 0.000 0.493 144 Y N 3.111 123.480 120.300 0.116 0.000 2.029 144 Y HA -0.405 4.145 4.550 -0.000 0.000 0.269 144 Y C 2.322 178.273 175.900 0.085 0.000 1.201 144 Y CA 3.043 61.188 58.100 0.076 0.000 1.115 144 Y CB -0.583 37.835 38.460 -0.069 0.000 0.945 144 Y HN 0.808 nan 8.280 nan 0.000 0.497 145 T N -0.834 113.815 114.554 0.159 0.000 2.721 145 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 145 T C 1.490 176.054 174.700 -0.227 0.000 1.038 145 T CA 1.827 63.863 62.100 -0.106 0.000 1.145 145 T CB -1.088 67.531 68.868 -0.415 0.000 0.858 145 T HN 0.327 nan 8.240 nan 0.000 0.459 146 F N 2.456 122.465 119.950 0.099 0.000 2.604 146 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 146 F C 2.445 178.249 175.800 0.007 0.000 1.131 146 F CA 0.861 58.891 58.000 0.049 0.000 1.457 146 F CB -0.717 38.306 39.000 0.038 0.000 1.095 146 F HN 0.332 nan 8.300 nan 0.000 0.574 147 T N -4.928 109.696 114.554 0.116 0.000 3.129 147 T HA 0.166 4.516 4.350 -0.000 0.000 0.267 147 T C 0.057 174.598 174.700 -0.264 0.000 1.018 147 T CA 0.011 62.081 62.100 -0.050 0.000 0.903 147 T CB -0.575 68.243 68.868 -0.084 0.000 1.067 147 T HN 0.208 nan 8.240 nan 0.000 0.549 148 H N 1.623 120.608 119.070 -0.141 0.000 2.624 148 H HA 0.322 4.878 4.556 -0.000 0.000 0.233 148 H C -1.877 173.431 175.328 -0.034 0.000 1.376 148 H CA -1.701 54.275 56.048 -0.121 0.000 1.137 148 H CB 1.004 30.629 29.762 -0.228 0.000 1.867 148 H HN 0.169 nan 8.280 nan 0.000 0.547 149 P HA -0.020 nan 4.420 nan 0.000 0.225 149 P C 1.068 178.418 177.300 0.084 0.000 1.148 149 P CA 1.419 64.546 63.100 0.045 0.000 0.779 149 P CB 0.712 32.418 31.700 0.009 0.000 0.780 150 G N 1.489 110.356 108.800 0.113 0.000 2.598 150 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 150 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 150 G C 0.811 175.827 174.900 0.192 0.000 1.302 150 G CA 0.339 45.527 45.100 0.148 0.000 0.903 150 G HN 0.345 nan 8.290 nan 0.000 0.575 151 E N -0.067 120.243 120.200 0.183 0.000 2.187 151 E HA -0.236 4.113 4.350 -0.000 0.000 0.199 151 E C 2.430 179.223 176.600 0.321 0.000 1.004 151 E CA 1.697 58.227 56.400 0.217 0.000 0.813 151 E CB -0.138 29.642 29.700 0.134 0.000 0.736 151 E HN 0.540 nan 8.360 nan 0.000 0.468 152 R N 0.079 120.709 120.500 0.217 0.000 2.096 152 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 152 R C 1.071 177.435 176.300 0.107 0.000 1.127 152 R CA 0.890 57.097 56.100 0.178 0.000 0.968 152 R CB -0.365 29.994 30.300 0.099 0.000 0.861 152 R HN 0.358 nan 8.270 nan 0.000 0.440 153 G N -0.042 108.758 108.800 0.001 0.000 2.782 153 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 153 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 153 G C -0.458 174.282 174.900 -0.267 0.000 1.372 153 G CA -0.490 44.371 45.100 -0.400 0.000 0.862 153 G HN 0.195 nan 8.290 nan 0.000 0.547 154 I N 0.841 121.214 120.570 -0.328 0.000 2.336 154 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 154 I C -0.393 175.612 176.117 -0.188 0.000 0.991 154 I CA -0.556 60.641 61.300 -0.172 0.000 1.227 154 I CB 1.698 39.623 38.000 -0.126 0.000 1.366 154 I HN 0.506 nan 8.210 nan 0.000 0.466 155 D N 6.430 126.766 120.400 -0.108 0.000 2.347 155 D HA 0.148 4.788 4.640 -0.000 0.000 0.235 155 D C 0.636 176.803 176.300 -0.222 0.000 1.149 155 D CA -0.354 53.554 54.000 -0.153 0.000 0.850 155 D CB 1.435 42.219 40.800 -0.026 0.000 1.061 155 D HN 0.289 nan 8.370 nan 0.000 0.487 156 L N 3.187 124.200 121.223 -0.349 0.000 2.450 156 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 156 L C 2.152 178.882 176.870 -0.233 0.000 1.149 156 L CA 1.169 55.845 54.840 -0.273 0.000 0.816 156 L CB -0.572 41.302 42.059 -0.308 0.000 0.932 156 L HN 0.480 nan 8.230 nan 0.000 0.449 157 S N -3.202 112.349 115.700 -0.248 0.000 2.556 157 S HA 0.135 4.605 4.470 -0.000 0.000 0.216 157 S C 0.910 175.447 174.600 -0.104 0.000 0.970 157 S CA -0.078 58.021 58.200 -0.167 0.000 0.912 157 S CB -0.334 62.767 63.200 -0.165 0.000 0.790 157 S HN 0.367 nan 8.310 nan 0.000 0.504 158 S N 1.476 117.119 115.700 -0.094 0.000 2.614 158 S HA 0.747 5.216 4.470 -0.000 0.000 0.265 158 S C 0.318 174.878 174.600 -0.066 0.000 1.303 158 S CA -0.387 57.779 58.200 -0.056 0.000 1.000 158 S CB 0.824 64.005 63.200 -0.031 0.000 0.935 158 S HN 0.664 nan 8.310 nan 0.000 0.551 159 A N 2.065 124.850 122.820 -0.058 0.000 2.351 159 A HA 0.439 4.759 4.320 -0.000 0.000 0.257 159 A C 0.483 177.997 177.584 -0.116 0.000 1.087 159 A CA -0.776 51.210 52.037 -0.085 0.000 0.798 159 A CB -0.296 18.661 19.000 -0.072 0.000 1.033 159 A HN 0.869 nan 8.150 nan 0.000 0.488 160 N N 1.169 119.748 118.700 -0.202 0.000 2.344 160 N HA 0.204 4.944 4.740 -0.000 0.000 0.236 160 N C -0.102 175.256 175.510 -0.253 0.000 1.279 160 N CA 0.535 53.380 53.050 -0.342 0.000 0.882 160 N CB 0.299 38.301 38.487 -0.809 0.000 1.110 160 N HN 0.744 nan 8.380 nan 0.000 0.436 161 E N -1.711 118.369 120.200 -0.199 0.000 2.356 161 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 161 E C -1.147 175.368 176.600 -0.142 0.000 0.904 161 E CA -0.987 55.330 56.400 -0.138 0.000 0.757 161 E CB 0.969 30.625 29.700 -0.074 0.000 1.232 161 E HN 0.042 nan 8.360 nan 0.000 0.442 162 V N 2.256 122.119 119.914 -0.085 0.000 2.509 162 V HA 0.220 4.340 4.120 -0.000 0.000 0.297 162 V C 1.459 177.401 176.094 -0.254 0.000 1.014 162 V CA 1.798 64.057 62.300 -0.068 0.000 1.127 162 V CB -0.246 31.579 31.823 0.004 0.000 0.925 162 V HN 1.112 nan 8.190 nan 0.000 0.480 163 G N 3.550 112.184 108.800 -0.277 0.000 2.213 163 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.236 163 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.236 163 G C 0.559 175.093 174.900 -0.609 0.000 0.991 163 G CA 0.015 44.940 45.100 -0.292 0.000 0.629 163 G HN 1.311 nan 8.290 nan 0.000 0.517 164 G N 0.561 108.780 108.800 -0.969 0.000 2.563 164 G HA2 0.696 4.656 3.960 -0.000 0.000 0.283 164 G HA3 0.696 4.656 3.960 -0.000 0.000 0.283 164 G C -2.107 172.645 174.900 -0.246 0.000 1.309 164 G CA -0.377 44.275 45.100 -0.746 0.000 1.022 164 G HN 0.364 nan 8.290 nan 0.000 0.501 165 P HA 0.308 nan 4.420 nan 0.000 0.283 165 P C -0.216 177.129 177.300 0.075 0.000 1.271 165 P CA -0.461 62.618 63.100 -0.035 0.000 0.841 165 P CB 1.999 33.677 31.700 -0.036 0.000 1.122 166 V N 2.006 121.955 119.914 0.058 0.000 2.811 166 V HA 0.097 4.217 4.120 -0.000 0.000 0.302 166 V C 0.748 176.860 176.094 0.029 0.000 1.063 166 V CA 0.401 62.760 62.300 0.098 0.000 1.088 166 V CB -0.017 31.860 31.823 0.088 0.000 0.982 166 V HN 0.525 nan 8.190 nan 0.000 0.485 167 K N 3.504 123.906 120.400 0.004 0.000 2.792 167 K HA 0.336 4.656 4.320 -0.000 0.000 0.207 167 K C -0.717 175.851 176.600 -0.052 0.000 1.103 167 K CA -0.360 55.904 56.287 -0.037 0.000 1.048 167 K CB 0.330 32.790 32.500 -0.068 0.000 0.777 167 K HN 0.617 nan 8.250 nan 0.000 0.468 168 D N 1.846 122.236 120.400 -0.018 0.000 2.344 168 D HA -0.022 4.618 4.640 -0.000 0.000 0.253 168 D C 1.515 177.765 176.300 -0.083 0.000 1.255 168 D CA 0.076 54.042 54.000 -0.056 0.000 0.894 168 D CB 1.454 42.247 40.800 -0.011 0.000 1.067 168 D HN -0.126 nan 8.370 nan 0.000 0.492 169 V N 3.535 123.376 119.914 -0.123 0.000 2.324 169 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 169 V C 2.477 178.496 176.094 -0.124 0.000 1.060 169 V CA 0.903 63.133 62.300 -0.116 0.000 1.042 169 V CB -0.420 31.321 31.823 -0.137 0.000 0.650 169 V HN 0.585 nan 8.190 nan 0.000 0.450 170 L N -0.635 120.444 121.223 -0.240 0.000 2.187 170 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 170 L C 1.779 178.488 176.870 -0.269 0.000 1.100 170 L CA 2.184 56.813 54.840 -0.353 0.000 0.765 170 L CB -0.623 41.055 42.059 -0.634 0.000 0.904 170 L HN 0.485 nan 8.230 nan 0.000 0.437 171 Y N -0.438 119.865 120.300 0.005 0.000 2.681 171 Y HA 0.165 4.715 4.550 -0.000 0.000 0.267 171 Y C 0.777 176.699 175.900 0.037 0.000 1.166 171 Y CA -0.801 57.310 58.100 0.018 0.000 1.209 171 Y CB 0.094 38.562 38.460 0.012 0.000 1.161 171 Y HN 0.234 nan 8.280 nan 0.000 0.534 172 N N 0.633 119.425 118.700 0.154 0.000 2.661 172 N HA -0.312 4.428 4.740 -0.000 0.000 0.249 172 N C 0.362 175.993 175.510 0.202 0.000 1.142 172 N CA 1.754 54.895 53.050 0.151 0.000 0.727 172 N CB -1.427 37.155 38.487 0.158 0.000 1.099 172 N HN 0.733 nan 8.380 nan 0.000 0.558 173 M N -3.134 116.544 119.600 0.131 0.000 2.856 173 M HA -0.321 4.159 4.480 -0.000 0.000 0.189 173 M C 0.351 176.670 176.300 0.032 0.000 0.612 173 M CA 1.935 57.270 55.300 0.057 0.000 0.673 173 M CB -2.206 30.384 32.600 -0.017 0.000 2.440 173 M HN 0.679 nan 8.290 nan 0.000 0.437 174 N N -1.915 116.843 118.700 0.096 0.000 2.162 174 N HA 0.416 5.156 4.740 -0.000 0.000 0.232 174 N C 0.767 176.309 175.510 0.054 0.000 1.361 174 N CA -0.118 52.969 53.050 0.063 0.000 0.786 174 N CB 1.282 39.831 38.487 0.104 0.000 1.290 174 N HN 0.424 nan 8.380 nan 0.000 0.505 175 G N 0.808 109.636 108.800 0.046 0.000 2.136 175 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.242 175 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.242 175 G C 0.018 174.911 174.900 -0.011 0.000 0.989 175 G CA 0.680 45.754 45.100 -0.044 0.000 0.682 175 G HN 0.777 nan 8.290 nan 0.000 0.522 176 T N -1.804 112.803 114.554 0.089 0.000 2.924 176 T HA 0.755 5.105 4.350 -0.000 0.000 0.291 176 T C 0.153 174.961 174.700 0.180 0.000 1.045 176 T CA -1.023 61.141 62.100 0.108 0.000 1.015 176 T CB 2.433 71.375 68.868 0.123 0.000 1.103 176 T HN 0.467 nan 8.240 nan 0.000 0.496 177 L N 2.764 124.081 121.223 0.156 0.000 2.349 177 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 177 L C 1.675 178.609 176.870 0.108 0.000 1.115 177 L CA -0.834 54.107 54.840 0.170 0.000 0.820 177 L CB 0.922 43.060 42.059 0.131 0.000 1.135 177 L HN 0.678 nan 8.230 nan 0.000 0.445 178 L N 3.643 124.912 121.223 0.077 0.000 2.021 178 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 178 L C 2.146 179.036 176.870 0.032 0.000 1.074 178 L CA 2.430 57.293 54.840 0.038 0.000 0.760 178 L CB -0.901 41.158 42.059 0.001 0.000 0.889 178 L HN 0.788 nan 8.230 nan 0.000 0.433 179 G N -0.899 107.922 108.800 0.034 0.000 2.499 179 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 179 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 179 G C 1.259 176.166 174.900 0.011 0.000 1.109 179 G CA 0.922 46.039 45.100 0.029 0.000 0.749 179 G HN 0.532 nan 8.290 nan 0.000 0.568 180 N N -0.068 118.641 118.700 0.016 0.000 2.322 180 N HA 0.076 4.816 4.740 -0.000 0.000 0.194 180 N C 1.448 176.949 175.510 -0.014 0.000 1.126 180 N CA -0.170 52.874 53.050 -0.009 0.000 0.845 180 N CB 0.440 38.926 38.487 -0.001 0.000 0.976 180 N HN 0.112 nan 8.380 nan 0.000 0.475 181 L N 0.363 121.597 121.223 0.019 0.000 2.362 181 L HA 0.012 4.352 4.340 -0.000 0.000 0.219 181 L C 1.486 178.351 176.870 -0.009 0.000 1.134 181 L CA 0.837 55.740 54.840 0.106 0.000 0.807 181 L CB -0.451 41.628 42.059 0.032 0.000 0.927 181 L HN 0.065 nan 8.230 nan 0.000 0.447 182 L N -1.299 119.796 121.223 -0.215 0.000 2.549 182 L HA -0.123 4.217 4.340 -0.000 0.000 0.229 182 L C 2.027 178.807 176.870 -0.150 0.000 1.158 182 L CA 0.807 55.357 54.840 -0.483 0.000 0.842 182 L CB -0.700 41.093 42.059 -0.442 0.000 0.952 182 L HN 0.207 nan 8.230 nan 0.000 0.452 183 I N -1.597 118.880 120.570 -0.155 0.000 3.111 183 I HA -0.037 4.133 4.170 -0.000 0.000 0.272 183 I C 0.706 176.699 176.117 -0.207 0.000 1.268 183 I CA 0.465 61.647 61.300 -0.197 0.000 1.467 183 I CB -0.222 37.577 38.000 -0.334 0.000 1.087 183 I HN -0.118 nan 8.210 nan 0.000 0.467 184 F N 2.854 122.823 119.950 0.031 0.000 2.399 184 F HA 0.426 4.953 4.527 -0.000 0.000 0.328 184 F C -1.738 174.075 175.800 0.021 0.000 1.084 184 F CA -2.508 55.510 58.000 0.029 0.000 1.053 184 F CB 0.136 39.128 39.000 -0.013 0.000 1.209 184 F HN -0.112 nan 8.300 nan 0.000 0.502 185 P HA -0.009 nan 4.420 nan 0.000 0.262 185 P C -1.054 176.248 177.300 0.003 0.000 1.199 185 P CA 0.753 63.786 63.100 -0.111 0.000 0.763 185 P CB 0.189 31.697 31.700 -0.320 0.000 0.790 186 H N 1.647 120.639 119.070 -0.131 0.000 2.942 186 H HA 0.691 5.247 4.556 -0.000 0.000 0.316 186 H C -1.501 173.719 175.328 -0.180 0.000 1.323 186 H CA -0.982 54.962 56.048 -0.173 0.000 1.144 186 H CB 1.850 31.470 29.762 -0.237 0.000 1.866 186 H HN 0.422 nan 8.280 nan 0.000 0.545 187 Q N 0.139 119.812 119.800 -0.212 0.000 2.578 187 Q HA 0.490 4.830 4.340 -0.000 0.000 0.284 187 Q C -2.166 173.749 176.000 -0.142 0.000 0.960 187 Q CA -0.589 55.106 55.803 -0.180 0.000 0.809 187 Q CB 2.688 31.360 28.738 -0.110 0.000 1.462 187 Q HN 0.413 nan 8.270 nan 0.000 0.392 188 F N 1.514 121.505 119.950 0.069 0.000 2.492 188 F HA 0.592 5.119 4.527 -0.000 0.000 0.327 188 F C -0.175 175.646 175.800 0.035 0.000 1.079 188 F CA -0.661 57.379 58.000 0.067 0.000 0.967 188 F CB 1.579 40.628 39.000 0.082 0.000 1.169 188 F HN 0.383 nan 8.300 nan 0.000 0.472 189 I N 2.596 123.322 120.570 0.260 0.000 2.460 189 I HA 0.188 4.358 4.170 -0.000 0.000 0.277 189 I C -0.580 175.652 176.117 0.192 0.000 1.057 189 I CA -0.200 61.195 61.300 0.158 0.000 1.179 189 I CB 0.674 38.725 38.000 0.085 0.000 1.329 189 I HN 0.560 nan 8.210 nan 0.000 0.478 190 N N 6.393 125.188 118.700 0.159 0.000 2.500 190 N HA 0.265 5.005 4.740 -0.000 0.000 0.236 190 N C 1.272 176.850 175.510 0.114 0.000 1.022 190 N CA -0.449 52.675 53.050 0.124 0.000 0.935 190 N CB 0.907 39.425 38.487 0.052 0.000 1.147 190 N HN 0.600 nan 8.380 nan 0.000 0.512 191 L N 2.927 124.242 121.223 0.154 0.000 2.123 191 L HA -0.299 4.041 4.340 -0.000 0.000 0.217 191 L C 2.435 179.347 176.870 0.070 0.000 1.081 191 L CA 1.688 56.599 54.840 0.119 0.000 0.772 191 L CB -0.466 41.673 42.059 0.134 0.000 0.890 191 L HN 0.668 nan 8.230 nan 0.000 0.437 192 R N -1.347 119.187 120.500 0.057 0.000 2.235 192 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 192 R C 1.483 177.794 176.300 0.019 0.000 1.059 192 R CA 1.516 57.632 56.100 0.027 0.000 0.997 192 R CB -0.575 29.733 30.300 0.013 0.000 0.884 192 R HN 0.175 nan 8.270 nan 0.000 0.462 193 T N -0.959 113.615 114.554 0.032 0.000 3.138 193 T HA 0.203 4.553 4.350 -0.000 0.000 0.245 193 T C 0.389 175.111 174.700 0.037 0.000 0.982 193 T CA -0.146 61.972 62.100 0.030 0.000 1.134 193 T CB 0.049 68.937 68.868 0.033 0.000 1.032 193 T HN 0.099 nan 8.240 nan 0.000 0.442 194 N N 1.837 120.568 118.700 0.052 0.000 2.538 194 N HA 0.362 5.102 4.740 -0.000 0.000 0.292 194 N C 0.462 175.999 175.510 0.046 0.000 1.262 194 N CA -0.063 53.018 53.050 0.052 0.000 0.976 194 N CB 1.058 39.588 38.487 0.072 0.000 1.161 194 N HN 0.587 nan 8.380 nan 0.000 0.598 195 N N -2.959 115.759 118.700 0.030 0.000 1.837 195 N HA -0.074 4.666 4.740 -0.000 0.000 0.228 195 N C -1.232 174.258 175.510 -0.034 0.000 1.442 195 N CA -0.225 52.833 53.050 0.013 0.000 0.706 195 N CB 0.423 38.914 38.487 0.008 0.000 1.030 195 N HN 0.486 nan 8.380 nan 0.000 0.553 196 T N -1.309 113.219 114.554 -0.043 0.000 2.868 196 T HA 0.827 5.177 4.350 -0.000 0.000 0.306 196 T C -1.384 173.263 174.700 -0.088 0.000 1.224 196 T CA -0.538 61.476 62.100 -0.143 0.000 1.012 196 T CB 2.079 70.863 68.868 -0.141 0.000 1.221 196 T HN 0.336 nan 8.240 nan 0.000 0.499 197 A N 1.209 123.936 122.820 -0.156 0.000 2.393 197 A HA 0.831 5.151 4.320 -0.000 0.000 0.306 197 A C -0.393 177.169 177.584 -0.037 0.000 1.050 197 A CA -0.850 51.146 52.037 -0.068 0.000 0.724 197 A CB 1.738 20.695 19.000 -0.072 0.000 1.248 197 A HN 0.928 nan 8.150 nan 0.000 0.424 198 T N 2.444 117.016 114.554 0.031 0.000 2.879 198 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 198 T C -0.773 173.929 174.700 0.003 0.000 0.993 198 T CA -0.022 62.127 62.100 0.082 0.000 0.975 198 T CB 0.587 69.545 68.868 0.149 0.000 0.981 198 T HN 0.473 nan 8.240 nan 0.000 0.439 199 I N 2.818 123.376 120.570 -0.020 0.000 2.499 199 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 199 I C -0.611 175.445 176.117 -0.101 0.000 1.048 199 I CA -1.153 60.102 61.300 -0.075 0.000 1.062 199 I CB 2.190 40.137 38.000 -0.088 0.000 1.238 199 I HN 0.267 nan 8.210 nan 0.000 0.426 200 V N 7.221 127.023 119.914 -0.186 0.000 2.383 200 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 200 V C 0.121 176.057 176.094 -0.265 0.000 1.036 200 V CA -0.313 61.797 62.300 -0.317 0.000 0.889 200 V CB 1.418 32.833 31.823 -0.681 0.000 0.985 200 V HN 0.445 nan 8.190 nan 0.000 0.459 201 I N 8.380 128.847 120.570 -0.172 0.000 2.339 201 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 201 I C -2.230 173.834 176.117 -0.087 0.000 0.994 201 I CA -1.870 59.386 61.300 -0.072 0.000 1.191 201 I CB 2.161 40.200 38.000 0.064 0.000 1.343 201 I HN 0.429 nan 8.210 nan 0.000 0.458 202 P HA 0.081 nan 4.420 nan 0.000 0.281 202 P C -1.087 176.235 177.300 0.036 0.000 1.264 202 P CA -0.531 62.543 63.100 -0.043 0.000 0.824 202 P CB 0.899 32.597 31.700 -0.003 0.000 1.092 203 Y N 1.802 122.052 120.300 -0.083 0.000 2.569 203 Y HA 0.211 4.761 4.550 -0.000 0.000 0.332 203 Y C -0.025 175.869 175.900 -0.011 0.000 1.120 203 Y CA 0.462 58.528 58.100 -0.057 0.000 1.416 203 Y CB -0.275 38.130 38.460 -0.090 0.000 1.210 203 Y HN 0.119 nan 8.280 nan 0.000 0.528 204 I N 7.682 127.976 120.570 -0.461 0.000 2.411 204 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 204 I C -0.671 175.158 176.117 -0.479 0.000 1.012 204 I CA -0.372 60.733 61.300 -0.326 0.000 1.119 204 I CB 1.297 39.219 38.000 -0.130 0.000 1.261 204 I HN 0.730 nan 8.210 nan 0.000 0.448 205 N N 2.145 120.630 118.700 -0.358 0.000 3.127 205 N HA 0.135 4.875 4.740 -0.000 0.000 0.239 205 N C 0.229 175.716 175.510 -0.038 0.000 1.407 205 N CA -0.331 52.594 53.050 -0.210 0.000 0.891 205 N CB 1.719 40.012 38.487 -0.324 0.000 1.447 205 N HN 0.465 nan 8.380 nan 0.000 0.507 206 S N -0.504 115.209 115.700 0.021 0.000 2.593 206 S HA 0.176 4.645 4.470 -0.000 0.000 0.217 206 S C 0.415 175.053 174.600 0.065 0.000 0.966 206 S CA -0.042 58.179 58.200 0.034 0.000 0.914 206 S CB -0.681 62.534 63.200 0.025 0.000 0.776 206 S HN 0.411 nan 8.310 nan 0.000 0.523 207 V N -3.316 116.663 119.914 0.109 0.000 2.876 207 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 207 V C -2.399 173.816 176.094 0.201 0.000 1.085 207 V CA -2.351 60.027 62.300 0.130 0.000 0.945 207 V CB 1.287 33.187 31.823 0.129 0.000 1.017 207 V HN -0.145 nan 8.190 nan 0.000 0.428 208 P HA 0.024 nan 4.420 nan 0.000 0.215 208 P C 0.260 177.596 177.300 0.060 0.000 1.157 208 P CA 1.433 64.600 63.100 0.111 0.000 0.874 208 P CB 0.302 32.032 31.700 0.050 0.000 0.790 209 I N -3.105 117.501 120.570 0.060 0.000 3.191 209 I HA 0.452 4.622 4.170 -0.000 0.000 0.313 209 I C -1.596 174.589 176.117 0.114 0.000 1.193 209 I CA -0.937 60.350 61.300 -0.020 0.000 0.968 209 I CB 2.547 40.502 38.000 -0.074 0.000 1.262 209 I HN -0.277 nan 8.210 nan 0.000 0.456 210 D N 1.130 121.601 120.400 0.119 0.000 2.665 210 D HA 0.243 4.883 4.640 -0.000 0.000 0.287 210 D C -1.435 174.951 176.300 0.143 0.000 1.266 210 D CA -0.152 53.952 54.000 0.174 0.000 0.830 210 D CB 2.298 43.272 40.800 0.290 0.000 1.356 210 D HN 0.380 nan 8.370 nan 0.000 0.437 211 S N 0.438 116.234 115.700 0.159 0.000 2.531 211 S HA 0.181 4.651 4.470 -0.000 0.000 0.279 211 S C 1.187 175.872 174.600 0.141 0.000 1.305 211 S CA -0.045 58.237 58.200 0.137 0.000 1.058 211 S CB 0.230 63.514 63.200 0.142 0.000 0.899 211 S HN 0.413 nan 8.310 nan 0.000 0.493 212 M N 3.644 123.296 119.600 0.087 0.000 2.428 212 M HA 0.045 4.525 4.480 -0.000 0.000 0.239 212 M C 1.671 177.995 176.300 0.039 0.000 1.121 212 M CA 0.358 55.694 55.300 0.060 0.000 1.019 212 M CB -0.061 32.555 32.600 0.026 0.000 1.485 212 M HN 0.905 nan 8.290 nan 0.000 0.484 213 T N -1.934 112.659 114.554 0.066 0.000 3.042 213 T HA 0.046 4.396 4.350 -0.000 0.000 0.245 213 T C 1.704 176.611 174.700 0.344 0.000 1.029 213 T CA -0.053 62.134 62.100 0.145 0.000 1.120 213 T CB -0.186 68.735 68.868 0.090 0.000 0.917 213 T HN 0.471 nan 8.240 nan 0.000 0.467 214 R N 0.731 121.412 120.500 0.301 0.000 2.317 214 R HA 0.249 4.589 4.340 -0.000 0.000 0.208 214 R C 0.586 177.087 176.300 0.335 0.000 0.914 214 R CA -0.034 56.279 56.100 0.355 0.000 1.060 214 R CB -0.292 30.160 30.300 0.253 0.000 1.015 214 R HN 0.620 nan 8.270 nan 0.000 0.498 215 H N 0.161 119.327 119.070 0.159 0.000 2.782 215 H HA 0.337 4.893 4.556 -0.000 0.000 0.347 215 H C -1.450 173.911 175.328 0.055 0.000 1.038 215 H CA -0.903 55.200 56.048 0.092 0.000 1.255 215 H CB 1.591 31.404 29.762 0.086 0.000 1.623 215 H HN 0.148 nan 8.280 nan 0.000 0.525 216 N N 4.216 122.962 118.700 0.075 0.000 2.444 216 N HA 0.067 4.807 4.740 -0.000 0.000 0.262 216 N C 0.480 175.848 175.510 -0.237 0.000 0.974 216 N CA -0.674 52.307 53.050 -0.116 0.000 0.933 216 N CB 1.040 39.451 38.487 -0.127 0.000 1.137 216 N HN 0.599 nan 8.380 nan 0.000 0.498 217 N N 0.915 119.411 118.700 -0.340 0.000 2.188 217 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 217 N C 0.565 175.999 175.510 -0.128 0.000 1.018 217 N CA 1.148 54.006 53.050 -0.320 0.000 0.858 217 N CB 0.154 38.494 38.487 -0.244 0.000 0.989 217 N HN 0.385 nan 8.380 nan 0.000 0.426 218 V N -3.116 116.744 119.914 -0.091 0.000 3.188 218 V HA 0.707 4.827 4.120 -0.000 0.000 0.305 218 V C -0.832 175.222 176.094 -0.067 0.000 1.232 218 V CA -1.089 61.168 62.300 -0.073 0.000 1.043 218 V CB 1.994 33.773 31.823 -0.075 0.000 1.068 218 V HN 0.166 nan 8.190 nan 0.000 0.439 219 S N 1.914 117.579 115.700 -0.057 0.000 2.542 219 S HA 0.854 5.324 4.470 -0.000 0.000 0.293 219 S C -1.094 173.484 174.600 -0.037 0.000 1.089 219 S CA -0.706 57.493 58.200 -0.002 0.000 0.961 219 S CB 1.742 65.018 63.200 0.127 0.000 1.062 219 S HN 1.754 nan 8.310 nan 0.000 0.483 220 L N 2.527 123.780 121.223 0.050 0.000 2.307 220 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 220 L C -0.925 176.058 176.870 0.188 0.000 1.023 220 L CA -0.535 54.345 54.840 0.067 0.000 0.810 220 L CB 1.149 43.242 42.059 0.057 0.000 1.231 220 L HN 0.898 nan 8.230 nan 0.000 0.423 221 M N 5.196 124.854 119.600 0.097 0.000 2.395 221 M HA 0.510 4.990 4.480 -0.000 0.000 0.307 221 M C -1.337 175.049 176.300 0.144 0.000 1.091 221 M CA -0.804 54.570 55.300 0.124 0.000 0.919 221 M CB 2.294 34.891 32.600 -0.005 0.000 1.662 221 M HN 0.301 nan 8.290 nan 0.000 0.440 222 V N 5.179 125.250 119.914 0.262 0.000 2.326 222 V HA 0.520 4.640 4.120 -0.000 0.000 0.281 222 V C -0.572 175.634 176.094 0.187 0.000 1.015 222 V CA -0.399 62.041 62.300 0.234 0.000 0.823 222 V CB 1.298 33.341 31.823 0.365 0.000 1.009 222 V HN 0.696 nan 8.190 nan 0.000 0.436 223 I N 6.883 127.473 120.570 0.033 0.000 2.418 223 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 223 I C -2.645 173.427 176.117 -0.075 0.000 1.008 223 I CA -2.182 59.086 61.300 -0.052 0.000 1.104 223 I CB 2.692 40.661 38.000 -0.051 0.000 1.264 223 I HN 0.372 nan 8.210 nan 0.000 0.438 224 P HA 0.175 nan 4.420 nan 0.000 0.276 224 P C 0.091 177.417 177.300 0.043 0.000 1.243 224 P CA -0.042 63.006 63.100 -0.087 0.000 0.768 224 P CB 0.967 32.639 31.700 -0.046 0.000 0.856 225 I N 2.201 122.840 120.570 0.114 0.000 3.341 225 I HA 0.146 4.316 4.170 -0.000 0.000 0.243 225 I C 1.024 177.212 176.117 0.118 0.000 1.094 225 I CA 0.399 61.766 61.300 0.111 0.000 1.507 225 I CB -1.458 36.632 38.000 0.150 0.000 1.441 225 I HN 0.194 nan 8.210 nan 0.000 0.465 226 A N 4.710 127.616 122.820 0.143 0.000 2.354 226 A HA 0.445 4.765 4.320 -0.000 0.000 0.281 226 A C -2.188 175.542 177.584 0.244 0.000 1.174 226 A CA -1.138 50.982 52.037 0.138 0.000 0.828 226 A CB -0.692 18.370 19.000 0.103 0.000 1.099 226 A HN 0.106 nan 8.150 nan 0.000 0.516 227 P HA 0.069 nan 4.420 nan 0.000 0.269 227 P C -0.104 177.300 177.300 0.172 0.000 1.217 227 P CA -0.287 62.962 63.100 0.248 0.000 0.783 227 P CB 0.564 32.344 31.700 0.133 0.000 0.898 228 L N 2.027 123.276 121.223 0.043 0.000 2.456 228 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 228 L C -0.084 176.662 176.870 -0.206 0.000 1.189 228 L CA 1.338 55.928 54.840 -0.417 0.000 0.846 228 L CB -0.128 41.304 42.059 -1.045 0.000 1.111 228 L HN 0.355 nan 8.230 nan 0.000 0.475 229 T N 5.078 119.522 114.554 -0.182 0.000 2.937 229 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 229 T C -0.920 173.674 174.700 -0.177 0.000 0.991 229 T CA -0.262 61.763 62.100 -0.125 0.000 0.990 229 T CB 1.187 70.015 68.868 -0.066 0.000 0.991 229 T HN 0.674 nan 8.240 nan 0.000 0.440 230 V N 2.784 122.563 119.914 -0.225 0.000 2.881 230 V HA 0.884 5.004 4.120 -0.000 0.000 0.316 230 V C -2.421 173.465 176.094 -0.347 0.000 1.070 230 V CA -2.548 59.488 62.300 -0.440 0.000 0.976 230 V CB 1.257 32.907 31.823 -0.288 0.000 1.038 230 V HN 0.620 nan 8.190 nan 0.000 0.446 231 P HA 0.130 nan 4.420 nan 0.000 0.272 231 P C 0.069 177.266 177.300 -0.171 0.000 1.230 231 P CA 0.051 63.014 63.100 -0.227 0.000 0.788 231 P CB 0.131 31.682 31.700 -0.247 0.000 0.949 232 T N 1.434 115.917 114.554 -0.119 0.000 2.709 232 T HA 0.185 4.535 4.350 -0.000 0.000 0.269 232 T C 1.406 176.050 174.700 -0.093 0.000 1.008 232 T CA 1.818 63.864 62.100 -0.091 0.000 1.194 232 T CB -1.063 67.763 68.868 -0.070 0.000 0.986 232 T HN 0.855 nan 8.240 nan 0.000 0.508 233 G N 2.178 110.933 108.800 -0.076 0.000 2.155 233 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.257 233 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.257 233 G C 0.235 175.096 174.900 -0.065 0.000 0.983 233 G CA 0.032 45.095 45.100 -0.063 0.000 0.676 233 G HN 1.180 nan 8.290 nan 0.000 0.528 234 A N -0.419 122.352 122.820 -0.082 0.000 2.264 234 A HA 0.799 5.119 4.320 -0.000 0.000 0.304 234 A C 0.839 178.400 177.584 -0.038 0.000 1.100 234 A CA 0.595 52.594 52.037 -0.065 0.000 0.839 234 A CB 0.471 19.411 19.000 -0.099 0.000 1.121 234 A HN 0.815 nan 8.150 nan 0.000 0.496 235 T N 3.338 117.888 114.554 -0.006 0.000 2.871 235 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 235 T C -1.812 172.888 174.700 -0.001 0.000 0.998 235 T CA 0.118 62.220 62.100 0.003 0.000 1.162 235 T CB 0.179 69.059 68.868 0.020 0.000 0.947 235 T HN 0.507 nan 8.240 nan 0.000 0.536 236 P HA 0.108 nan 4.420 nan 0.000 0.254 236 P C -0.447 176.838 177.300 -0.026 0.000 1.631 236 P CA -0.142 62.940 63.100 -0.031 0.000 0.861 236 P CB -0.299 31.385 31.700 -0.026 0.000 1.663 237 S N -0.421 115.274 115.700 -0.008 0.000 2.588 237 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 237 S C -1.626 172.981 174.600 0.011 0.000 1.157 237 S CA -0.777 57.425 58.200 0.004 0.000 0.824 237 S CB 1.592 64.825 63.200 0.054 0.000 1.126 237 S HN -0.044 nan 8.310 nan 0.000 0.464 238 L N 1.727 122.973 121.223 0.040 0.000 2.445 238 L HA 0.776 5.116 4.340 -0.000 0.000 0.262 238 L C -2.626 174.330 176.870 0.143 0.000 0.974 238 L CA -1.605 53.272 54.840 0.060 0.000 0.822 238 L CB 2.543 44.611 42.059 0.016 0.000 1.339 238 L HN 0.656 nan 8.230 nan 0.000 0.409 239 P HA 0.459 nan 4.420 nan 0.000 0.284 239 P C -1.062 176.260 177.300 0.036 0.000 1.258 239 P CA -0.359 62.772 63.100 0.052 0.000 0.824 239 P CB 1.652 33.361 31.700 0.014 0.000 1.038 240 I N 1.352 121.889 120.570 -0.055 0.000 2.436 240 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 240 I C -0.000 176.014 176.117 -0.172 0.000 1.010 240 I CA -0.307 60.917 61.300 -0.127 0.000 1.098 240 I CB 2.177 40.017 38.000 -0.266 0.000 1.266 240 I HN 0.164 nan 8.210 nan 0.000 0.434 241 T N 5.355 119.809 114.554 -0.167 0.000 2.829 241 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 241 T C -0.452 174.095 174.700 -0.255 0.000 0.999 241 T CA -0.498 61.493 62.100 -0.182 0.000 0.983 241 T CB 2.191 70.983 68.868 -0.127 0.000 0.968 241 T HN 0.149 nan 8.240 nan 0.000 0.446 242 V N 3.520 123.241 119.914 -0.321 0.000 2.384 242 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 242 V C -0.009 175.920 176.094 -0.275 0.000 1.020 242 V CA -0.598 61.455 62.300 -0.412 0.000 0.850 242 V CB 1.742 33.077 31.823 -0.813 0.000 0.987 242 V HN 1.000 nan 8.190 nan 0.000 0.436 243 T N 6.671 121.122 114.554 -0.171 0.000 2.812 243 T HA 0.710 5.060 4.350 -0.000 0.000 0.282 243 T C -0.451 174.300 174.700 0.085 0.000 0.990 243 T CA -0.186 61.891 62.100 -0.038 0.000 0.960 243 T CB 1.054 69.878 68.868 -0.072 0.000 0.948 243 T HN 0.391 nan 8.240 nan 0.000 0.438 244 I N 2.200 122.861 120.570 0.152 0.000 2.545 244 I HA 0.720 4.890 4.170 -0.000 0.000 0.292 244 I C -0.315 175.918 176.117 0.193 0.000 1.040 244 I CA -1.195 60.200 61.300 0.157 0.000 1.068 244 I CB 1.972 39.948 38.000 -0.041 0.000 1.251 244 I HN 0.669 nan 8.210 nan 0.000 0.424 245 A N 7.238 130.072 122.820 0.024 0.000 2.335 245 A HA 0.830 5.150 4.320 -0.000 0.000 0.304 245 A C -2.813 174.657 177.584 -0.190 0.000 1.118 245 A CA -1.678 50.177 52.037 -0.304 0.000 0.757 245 A CB 1.042 19.343 19.000 -1.165 0.000 1.188 245 A HN 0.319 nan 8.150 nan 0.000 0.460 246 P HA 0.477 nan 4.420 nan 0.000 0.274 246 P C -0.497 176.619 177.300 -0.306 0.000 1.231 246 P CA -0.079 62.825 63.100 -0.326 0.000 0.790 246 P CB 0.818 32.242 31.700 -0.460 0.000 0.951 247 M N -0.285 119.093 119.600 -0.371 0.000 2.433 247 M HA 0.462 4.942 4.480 -0.000 0.000 0.290 247 M C -0.945 175.136 176.300 -0.366 0.000 1.173 247 M CA -0.797 54.326 55.300 -0.294 0.000 0.905 247 M CB 1.510 33.960 32.600 -0.250 0.000 1.692 247 M HN 0.295 nan 8.290 nan 0.000 0.462 248 C N 0.818 119.876 119.300 -0.404 0.000 4.300 248 C HA -0.112 4.348 4.460 -0.000 0.000 0.304 248 C C 0.524 175.174 174.990 -0.567 0.000 1.367 248 C CA 0.916 59.425 59.018 -0.849 0.000 2.032 248 C CB -3.118 24.090 27.740 -0.887 0.000 1.285 248 C HN 0.970 nan 8.230 nan 0.000 0.737 249 T N 1.291 115.691 114.554 -0.257 0.000 2.817 249 T HA 0.458 4.808 4.350 -0.000 0.000 0.293 249 T C -0.052 174.510 174.700 -0.230 0.000 0.964 249 T CA 0.195 62.142 62.100 -0.256 0.000 1.085 249 T CB 1.580 70.397 68.868 -0.085 0.000 0.921 249 T HN 0.560 nan 8.240 nan 0.000 0.502 250 E N 1.546 121.454 120.200 -0.486 0.000 2.248 250 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 250 E C -1.387 174.756 176.600 -0.762 0.000 0.877 250 E CA -0.642 55.522 56.400 -0.395 0.000 0.759 250 E CB 1.254 30.848 29.700 -0.176 0.000 1.182 250 E HN 0.416 nan 8.360 nan 0.000 0.418 251 F N 0.980 120.786 119.950 -0.240 0.000 2.532 251 F HA 0.552 5.079 4.527 -0.000 0.000 0.321 251 F C 0.181 175.774 175.800 -0.346 0.000 1.089 251 F CA -0.599 57.127 58.000 -0.456 0.000 0.926 251 F CB 2.352 40.748 39.000 -1.007 0.000 1.168 251 F HN 0.201 nan 8.300 nan 0.000 0.459 252 S N 0.581 116.291 115.700 0.017 0.000 2.546 252 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 252 S C -0.319 174.437 174.600 0.260 0.000 1.121 252 S CA -0.069 58.209 58.200 0.130 0.000 0.887 252 S CB 1.541 64.771 63.200 0.049 0.000 1.094 252 S HN 1.529 nan 8.310 nan 0.000 0.474 253 G N 3.199 112.137 108.800 0.230 0.000 2.417 253 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.291 253 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.291 253 G C -0.227 174.775 174.900 0.170 0.000 1.094 253 G CA 0.229 45.431 45.100 0.170 0.000 1.146 253 G HN 0.968 nan 8.290 nan 0.000 0.519 254 I N 0.842 121.486 120.570 0.124 0.000 2.634 254 I HA 0.687 4.857 4.170 -0.000 0.000 0.284 254 I C 0.902 176.984 176.117 -0.058 0.000 1.124 254 I CA -0.350 60.858 61.300 -0.153 0.000 1.417 254 I CB 0.380 38.230 38.000 -0.249 0.000 1.396 254 I HN 0.766 nan 8.210 nan 0.000 0.571 255 R N 3.174 123.650 120.500 -0.039 0.000 3.720 255 R HA 0.244 4.584 4.340 -0.000 0.000 0.258 255 R C 0.454 176.824 176.300 0.118 0.000 1.014 255 R CA 0.103 56.223 56.100 0.032 0.000 0.849 255 R CB 0.016 30.332 30.300 0.027 0.000 1.669 255 R HN 0.485 nan 8.270 nan 0.000 0.399 256 S N 0.459 116.203 115.700 0.073 0.000 2.380 256 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 256 S C 0.227 174.814 174.600 -0.023 0.000 1.043 256 S CA 2.057 60.292 58.200 0.059 0.000 1.038 256 S CB -0.564 62.640 63.200 0.006 0.000 0.872 256 S HN 0.603 nan 8.310 nan 0.000 0.456 257 K N 0.878 121.198 120.400 -0.132 0.000 2.763 257 K HA -0.108 4.212 4.320 -0.000 0.000 1.016 257 K C -0.964 175.507 176.600 -0.215 0.000 1.211 257 K CA 0.266 56.295 56.287 -0.430 0.000 1.047 257 K CB -1.312 30.561 32.500 -1.044 0.000 3.363 257 K HN 0.178 nan 8.250 nan 0.000 0.119 258 S N 4.283 119.942 115.700 -0.069 0.000 2.566 258 S HA 0.244 4.714 4.470 -0.000 0.000 0.280 258 S C 0.619 175.181 174.600 -0.063 0.000 1.343 258 S CA 0.030 58.238 58.200 0.013 0.000 1.036 258 S CB 0.301 63.611 63.200 0.184 0.000 0.866 258 S HN 0.405 nan 8.310 nan 0.000 0.526 259 I N 2.284 122.809 120.570 -0.074 0.000 2.439 259 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 259 I C -0.259 175.788 176.117 -0.116 0.000 1.023 259 I CA -0.744 60.477 61.300 -0.130 0.000 1.100 259 I CB 1.429 39.357 38.000 -0.121 0.000 1.238 259 I HN 0.419 nan 8.210 nan 0.000 0.445 260 V N 3.912 123.751 119.914 -0.125 0.000 2.850 260 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 260 V C -2.450 173.505 176.094 -0.232 0.000 1.064 260 V CA -2.578 59.618 62.300 -0.173 0.000 0.979 260 V CB 0.871 32.693 31.823 -0.002 0.000 1.039 260 V HN 0.480 nan 8.190 nan 0.000 0.452 261 P HA 0.001 nan 4.420 nan 0.000 0.259 261 P C 0.115 177.335 177.300 -0.133 0.000 1.155 261 P CA 1.100 64.020 63.100 -0.300 0.000 0.759 261 P CB -0.035 31.376 31.700 -0.482 0.000 0.753 262 Q N 0.000 119.737 119.800 -0.105 0.000 2.315 262 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 262 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 262 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481