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 1h2n_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPREEAGALG PAWDESQLRS YSFPTRPIPR LSQSDPRAEE LIENEEPVVL DATA SEQUENCE TDTNLVYPAL KWDLEYLQEN IGNGDFSVYS ASTHKFLYYD EKKMANFQNF DATA SEQUENCE KPRSNREEMK FHEFVEKLQD IQQRGGEERL YLQQTLNDTV GRKIVMDFLG DATA SEQUENCE FNWNWINKQQ GKRGWGQLTS NLLLIGMEGN VTPAHYDEQQ NFFAQIKGYK DATA SEQUENCE RCILFPPDQF ECLYPYPVHH PCDRQSQVDF DNPDYERFPN FQNVVGYETV DATA SEQUENCE VGPGDVLYIP MYWWHHIESL LNGGITITVN FWYKGAPTPX XXEYPLKAHQ DATA SEQUENCE KVAIMRNIEK MLGEALGNPQ EVGPLLNTMI KGRYN 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.492 176.600 -0.179 0.000 1.382 15 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 15 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 16 P HA 0.318 nan 4.420 nan 0.000 0.265 16 P C -0.194 176.832 177.300 -0.457 0.000 1.193 16 P CA -0.296 62.278 63.100 -0.877 0.000 0.765 16 P CB 0.435 31.251 31.700 -1.474 0.000 0.823 17 R N 1.908 122.227 120.500 -0.302 0.000 2.694 17 R HA 0.149 4.490 4.340 0.002 0.000 0.268 17 R C 0.445 176.646 176.300 -0.164 0.000 1.061 17 R CA -0.256 55.765 56.100 -0.133 0.000 1.133 17 R CB 0.420 30.723 30.300 0.004 0.000 1.020 17 R HN 0.481 nan 8.270 nan 0.000 0.475 18 E N 2.464 122.605 120.200 -0.098 0.000 2.283 18 E HA 0.049 4.400 4.350 0.002 0.000 0.278 18 E C -0.351 176.230 176.600 -0.031 0.000 1.027 18 E CA -0.192 56.160 56.400 -0.080 0.000 0.843 18 E CB 1.087 30.750 29.700 -0.062 0.000 1.062 18 E HN 0.408 nan 8.360 nan 0.000 0.401 19 E N 0.975 121.164 120.200 -0.018 0.000 2.360 19 E HA 0.241 4.592 4.350 0.002 0.000 0.269 19 E C -0.209 176.399 176.600 0.013 0.000 1.022 19 E CA -0.328 56.085 56.400 0.022 0.000 0.887 19 E CB 0.988 30.712 29.700 0.040 0.000 0.990 19 E HN 0.481 nan 8.360 nan 0.000 0.426 20 A N 2.013 124.845 122.820 0.020 0.000 2.561 20 A HA 0.329 4.650 4.320 0.002 0.000 0.234 20 A C 1.213 178.803 177.584 0.009 0.000 1.055 20 A CA 0.781 52.825 52.037 0.011 0.000 0.756 20 A CB -0.230 18.776 19.000 0.011 0.000 0.986 20 A HN 0.858 nan 8.150 nan 0.000 0.505 21 G N 0.382 109.184 108.800 0.003 0.000 2.132 21 G HA2 0.188 4.150 3.960 0.002 0.000 0.234 21 G HA3 0.188 4.150 3.960 0.002 0.000 0.234 21 G C 0.968 175.868 174.900 0.000 0.000 0.989 21 G CA 0.935 46.037 45.100 0.003 0.000 0.676 21 G HN 2.692 nan 8.290 nan 0.000 0.522 22 A N -1.862 120.955 122.820 -0.005 0.000 2.822 22 A HA -0.210 4.111 4.320 0.002 0.000 0.287 22 A C 1.439 179.018 177.584 -0.008 0.000 1.479 22 A CA 1.729 53.761 52.037 -0.010 0.000 0.779 22 A CB -1.778 17.216 19.000 -0.010 0.000 1.022 22 A HN 1.404 nan 8.150 nan 0.000 0.532 23 L N -0.842 120.379 121.223 -0.002 0.000 2.627 23 L HA 0.389 4.730 4.340 0.002 0.000 0.233 23 L C 1.550 178.415 176.870 -0.009 0.000 1.144 23 L CA 0.649 55.491 54.840 0.003 0.000 0.892 23 L CB -0.758 41.312 42.059 0.018 0.000 1.039 23 L HN 1.528 nan 8.230 nan 0.000 0.442 24 G N 0.644 109.429 108.800 -0.025 0.000 2.728 24 G HA2 -0.176 3.785 3.960 0.002 0.000 0.294 24 G HA3 -0.176 3.785 3.960 0.002 0.000 0.294 24 G C -2.854 171.998 174.900 -0.079 0.000 1.342 24 G CA -1.041 44.030 45.100 -0.048 0.000 0.866 24 G HN 0.005 nan 8.290 nan 0.000 0.534 25 P HA 0.442 nan 4.420 nan 0.000 0.271 25 P C 0.809 177.979 177.300 -0.217 0.000 1.216 25 P CA 0.787 63.756 63.100 -0.218 0.000 0.771 25 P CB 1.092 32.643 31.700 -0.248 0.000 0.864 26 A N 4.389 127.031 122.820 -0.297 0.000 1.969 26 A HA 0.019 4.340 4.320 0.002 0.000 0.218 26 A C 0.690 178.119 177.584 -0.259 0.000 1.169 26 A CA 0.954 52.838 52.037 -0.256 0.000 0.635 26 A CB -0.603 18.265 19.000 -0.220 0.000 0.810 26 A HN 0.754 nan 8.150 nan 0.000 0.445 27 W N -1.514 119.609 121.300 -0.295 0.000 2.940 27 W HA 0.571 5.232 4.660 0.002 0.000 0.394 27 W C -1.623 174.829 176.519 -0.111 0.000 1.155 27 W CA -0.354 56.862 57.345 -0.215 0.000 1.165 27 W CB -0.161 29.142 29.460 -0.262 0.000 1.492 27 W HN 0.255 nan 8.180 nan 0.000 0.593 28 D N -2.973 117.597 120.400 0.282 0.000 2.596 28 D HA 0.408 5.049 4.640 0.002 0.000 0.262 28 D C 0.875 177.366 176.300 0.318 0.000 1.210 28 D CA 0.001 54.095 54.000 0.156 0.000 0.873 28 D CB 1.164 41.980 40.800 0.027 0.000 1.408 28 D HN 0.453 nan 8.370 nan 0.000 0.441 29 E N 0.001 120.324 120.200 0.206 0.000 2.130 29 E HA -0.242 4.109 4.350 0.002 0.000 0.196 29 E C 1.850 178.519 176.600 0.116 0.000 0.998 29 E CA 2.309 58.819 56.400 0.183 0.000 0.806 29 E CB -1.248 28.513 29.700 0.102 0.000 0.738 29 E HN 0.594 nan 8.360 nan 0.000 0.459 30 S N -0.227 115.524 115.700 0.085 0.000 2.500 30 S HA -0.187 4.284 4.470 0.002 0.000 0.239 30 S C 1.890 176.519 174.600 0.048 0.000 0.989 30 S CA 1.433 59.662 58.200 0.049 0.000 0.951 30 S CB -0.156 63.066 63.200 0.037 0.000 0.759 30 S HN 0.683 nan 8.310 nan 0.000 0.523 31 Q N 0.022 119.871 119.800 0.083 0.000 2.392 31 Q HA 0.367 4.709 4.340 0.002 0.000 0.203 31 Q C -0.224 175.795 176.000 0.032 0.000 0.917 31 Q CA 0.037 55.878 55.803 0.063 0.000 0.939 31 Q CB 0.224 29.019 28.738 0.095 0.000 1.063 31 Q HN 0.556 nan 8.270 nan 0.000 0.516 32 L N 1.575 122.815 121.223 0.029 0.000 2.307 32 L HA 0.359 4.700 4.340 0.002 0.000 0.282 32 L C 0.206 177.042 176.870 -0.055 0.000 1.051 32 L CA -0.567 54.273 54.840 -0.000 0.000 0.804 32 L CB 1.050 43.118 42.059 0.015 0.000 1.197 32 L HN 0.023 nan 8.230 nan 0.000 0.431 33 R N 1.261 121.708 120.500 -0.087 0.000 2.694 33 R HA 0.201 4.543 4.340 0.002 0.000 0.268 33 R C -0.028 175.943 176.300 -0.549 0.000 1.061 33 R CA -0.230 55.704 56.100 -0.277 0.000 1.133 33 R CB 0.793 30.953 30.300 -0.233 0.000 1.020 33 R HN 0.711 nan 8.270 nan 0.000 0.475 34 S N 1.609 116.956 115.700 -0.588 0.000 2.451 34 S HA 0.529 5.000 4.470 0.002 0.000 0.301 34 S C -1.019 173.192 174.600 -0.649 0.000 1.116 34 S CA -0.792 57.112 58.200 -0.494 0.000 1.093 34 S CB 0.838 63.904 63.200 -0.224 0.000 1.017 34 S HN 0.418 nan 8.310 nan 0.000 0.482 35 Y N 0.327 120.537 120.300 -0.150 0.000 2.665 35 Y HA 0.520 5.071 4.550 0.002 0.000 0.336 35 Y C 1.489 177.214 175.900 -0.293 0.000 1.085 35 Y CA -1.301 56.659 58.100 -0.233 0.000 1.096 35 Y CB 1.427 39.577 38.460 -0.516 0.000 1.301 35 Y HN 0.754 nan 8.280 nan 0.000 0.493 36 S N -0.238 115.471 115.700 0.014 0.000 2.603 36 S HA 0.132 4.603 4.470 0.002 0.000 0.220 36 S C -0.217 174.382 174.600 -0.002 0.000 0.967 36 S CA 0.027 58.265 58.200 0.064 0.000 0.920 36 S CB -1.014 62.362 63.200 0.293 0.000 0.773 36 S HN 0.392 nan 8.310 nan 0.000 0.529 37 F N 0.526 120.498 119.950 0.037 0.000 2.561 37 F HA 0.907 5.435 4.527 0.002 0.000 0.321 37 F C -2.877 172.924 175.800 0.002 0.000 1.065 37 F CA -3.183 54.787 58.000 -0.051 0.000 0.934 37 F CB 0.003 38.904 39.000 -0.165 0.000 1.215 37 F HN -0.224 nan 8.300 nan 0.000 0.471 38 P HA 0.483 nan 4.420 nan 0.000 0.276 38 P C -0.955 176.475 177.300 0.216 0.000 1.252 38 P CA -0.254 62.929 63.100 0.138 0.000 0.802 38 P CB 1.752 33.487 31.700 0.058 0.000 1.035 39 T N -1.768 112.850 114.554 0.106 0.000 2.821 39 T HA 0.673 5.024 4.350 0.002 0.000 0.306 39 T C -0.500 174.189 174.700 -0.019 0.000 1.313 39 T CA -0.994 61.130 62.100 0.041 0.000 1.012 39 T CB 1.785 70.720 68.868 0.112 0.000 1.298 39 T HN 0.251 nan 8.240 nan 0.000 0.502 40 R N 0.403 120.849 120.500 -0.090 0.000 2.892 40 R HA 0.744 5.085 4.340 0.002 0.000 0.265 40 R C -3.020 173.309 176.300 0.049 0.000 1.025 40 R CA -2.665 53.410 56.100 -0.042 0.000 0.982 40 R CB 0.786 31.017 30.300 -0.115 0.000 1.185 40 R HN 0.488 nan 8.270 nan 0.000 0.484 41 P HA 0.334 nan 4.420 nan 0.000 0.279 41 P C -0.231 177.181 177.300 0.187 0.000 1.239 41 P CA -0.311 62.870 63.100 0.135 0.000 0.789 41 P CB 0.553 32.323 31.700 0.117 0.000 0.933 42 I N 4.523 125.201 120.570 0.179 0.000 2.474 42 I HA 0.197 4.368 4.170 0.002 0.000 0.287 42 I C -1.840 174.345 176.117 0.114 0.000 1.048 42 I CA -2.125 59.266 61.300 0.153 0.000 1.383 42 I CB 0.417 38.479 38.000 0.103 0.000 1.412 42 I HN 0.199 nan 8.210 nan 0.000 0.531 43 P HA 0.151 nan 4.420 nan 0.000 0.268 43 P C -1.058 176.285 177.300 0.072 0.000 1.204 43 P CA -0.108 63.040 63.100 0.079 0.000 0.768 43 P CB 0.401 32.140 31.700 0.066 0.000 0.842 44 R N 2.756 123.297 120.500 0.070 0.000 2.295 44 R HA 0.663 5.004 4.340 0.002 0.000 0.324 44 R C -0.390 175.935 176.300 0.042 0.000 0.968 44 R CA -0.610 55.527 56.100 0.061 0.000 0.837 44 R CB 0.916 31.258 30.300 0.070 0.000 1.133 44 R HN 0.455 nan 8.270 nan 0.000 0.450 45 L N 0.418 121.659 121.223 0.029 0.000 2.409 45 L HA 0.439 4.780 4.340 0.002 0.000 0.255 45 L C -0.049 176.815 176.870 -0.011 0.000 1.027 45 L CA -0.993 53.856 54.840 0.015 0.000 0.834 45 L CB 2.310 44.384 42.059 0.025 0.000 1.426 45 L HN 0.526 nan 8.230 nan 0.000 0.411 46 S N 0.192 115.880 115.700 -0.021 0.000 2.592 46 S HA 0.037 4.508 4.470 0.002 0.000 0.271 46 S C 0.714 175.286 174.600 -0.046 0.000 1.326 46 S CA -0.224 57.946 58.200 -0.050 0.000 1.024 46 S CB 1.201 64.372 63.200 -0.049 0.000 0.921 46 S HN 0.736 nan 8.310 nan 0.000 0.527 47 Q N 2.575 122.319 119.800 -0.093 0.000 2.364 47 Q HA -0.099 4.242 4.340 0.002 0.000 0.209 47 Q C 1.479 177.485 176.000 0.010 0.000 0.977 47 Q CA 2.137 57.901 55.803 -0.064 0.000 0.885 47 Q CB -0.536 28.052 28.738 -0.251 0.000 0.941 47 Q HN 0.827 nan 8.270 nan 0.000 0.464 48 S N -0.597 115.091 115.700 -0.019 0.000 2.528 48 S HA 0.017 4.488 4.470 0.002 0.000 0.219 48 S C 0.557 175.157 174.600 -0.001 0.000 0.985 48 S CA -0.093 58.103 58.200 -0.006 0.000 0.914 48 S CB 0.077 63.263 63.200 -0.023 0.000 0.776 48 S HN 0.242 nan 8.310 nan 0.000 0.526 49 D N 3.410 123.810 120.400 -0.001 0.000 2.358 49 D HA 0.214 4.855 4.640 0.002 0.000 0.258 49 D C -1.723 174.582 176.300 0.008 0.000 1.223 49 D CA -2.000 52.002 54.000 0.003 0.000 0.886 49 D CB 1.466 42.269 40.800 0.005 0.000 1.120 49 D HN 0.010 nan 8.370 nan 0.000 0.482 50 P HA -0.119 nan 4.420 nan 0.000 0.218 50 P C 1.130 178.434 177.300 0.006 0.000 1.146 50 P CA 1.038 64.139 63.100 0.001 0.000 0.813 50 P CB 0.251 31.950 31.700 -0.002 0.000 0.778 51 R N -0.557 119.950 120.500 0.012 0.000 2.115 51 R HA -0.022 4.319 4.340 0.002 0.000 0.230 51 R C 2.278 178.592 176.300 0.025 0.000 1.111 51 R CA 1.339 57.451 56.100 0.019 0.000 0.976 51 R CB -0.880 29.435 30.300 0.023 0.000 0.870 51 R HN 0.165 nan 8.270 nan 0.000 0.445 52 A N 1.022 123.859 122.820 0.029 0.000 1.873 52 A HA -0.208 4.113 4.320 0.002 0.000 0.215 52 A C 1.998 179.601 177.584 0.032 0.000 1.186 52 A CA 1.494 53.558 52.037 0.045 0.000 0.616 52 A CB -0.350 18.684 19.000 0.057 0.000 0.823 52 A HN 0.229 nan 8.150 nan 0.000 0.442 53 E N 0.057 120.264 120.200 0.013 0.000 2.118 53 E HA -0.193 4.158 4.350 0.002 0.000 0.195 53 E C 1.867 178.450 176.600 -0.029 0.000 0.992 53 E CA 1.684 58.070 56.400 -0.023 0.000 0.804 53 E CB -0.167 29.513 29.700 -0.034 0.000 0.741 53 E HN 0.746 nan 8.360 nan 0.000 0.458 54 E N -0.345 119.851 120.200 -0.007 0.000 2.106 54 E HA -0.137 4.214 4.350 0.002 0.000 0.192 54 E C 2.069 178.677 176.600 0.013 0.000 0.984 54 E CA 0.859 57.258 56.400 -0.000 0.000 0.806 54 E CB -0.037 29.669 29.700 0.011 0.000 0.750 54 E HN 0.274 nan 8.360 nan 0.000 0.458 55 L N 0.492 121.729 121.223 0.024 0.000 2.017 55 L HA -0.182 4.159 4.340 0.002 0.000 0.208 55 L C 2.382 179.293 176.870 0.068 0.000 1.073 55 L CA 1.053 55.917 54.840 0.041 0.000 0.745 55 L CB -0.324 41.762 42.059 0.045 0.000 0.894 55 L HN 0.161 nan 8.230 nan 0.000 0.432 56 I N -0.413 120.176 120.570 0.032 0.000 2.226 56 I HA -0.263 3.908 4.170 0.002 0.000 0.245 56 I C 2.600 178.694 176.117 -0.038 0.000 1.100 56 I CA 0.980 62.240 61.300 -0.066 0.000 1.374 56 I CB -0.238 37.587 38.000 -0.291 0.000 1.057 56 I HN 0.257 nan 8.210 nan 0.000 0.413 57 E N 1.647 121.812 120.200 -0.058 0.000 2.097 57 E HA -0.266 4.085 4.350 0.002 0.000 0.196 57 E C 1.463 178.080 176.600 0.028 0.000 1.000 57 E CA 1.748 58.120 56.400 -0.046 0.000 0.804 57 E CB -0.270 29.402 29.700 -0.048 0.000 0.740 57 E HN 0.389 nan 8.360 nan 0.000 0.454 58 N N 0.276 119.009 118.700 0.054 0.000 2.314 58 N HA 0.063 4.804 4.740 0.002 0.000 0.200 58 N C -0.922 174.658 175.510 0.118 0.000 1.135 58 N CA 0.376 53.475 53.050 0.081 0.000 0.835 58 N CB 0.303 38.833 38.487 0.071 0.000 0.989 58 N HN 0.149 nan 8.380 nan 0.000 0.478 59 E N 0.173 120.468 120.200 0.159 0.000 2.297 59 E HA -0.229 4.122 4.350 0.002 0.000 0.228 59 E C -1.006 175.562 176.600 -0.053 0.000 1.213 59 E CA 0.629 57.124 56.400 0.159 0.000 0.712 59 E CB -1.403 28.383 29.700 0.143 0.000 1.202 59 E HN 0.550 nan 8.360 nan 0.000 0.376 60 E N 0.330 120.461 120.200 -0.115 0.000 2.238 60 E HA 0.370 4.721 4.350 0.002 0.000 0.267 60 E C -2.412 173.886 176.600 -0.502 0.000 0.887 60 E CA -2.336 53.800 56.400 -0.439 0.000 0.769 60 E CB 1.991 31.598 29.700 -0.156 0.000 1.187 60 E HN -0.067 nan 8.360 nan 0.000 0.416 61 P HA 0.076 nan 4.420 nan 0.000 0.272 61 P C -0.739 176.453 177.300 -0.179 0.000 1.223 61 P CA -0.163 62.598 63.100 -0.565 0.000 0.784 61 P CB 0.918 32.239 31.700 -0.632 0.000 0.923 62 V N 2.106 122.017 119.914 -0.006 0.000 3.098 62 V HA 0.246 4.368 4.120 0.002 0.000 0.294 62 V C -1.302 174.861 176.094 0.115 0.000 1.351 62 V CA -0.811 61.529 62.300 0.067 0.000 0.999 62 V CB 2.555 34.443 31.823 0.108 0.000 1.104 62 V HN 0.181 nan 8.190 nan 0.000 0.438 63 V N 6.993 126.963 119.914 0.093 0.000 2.383 63 V HA 0.486 4.607 4.120 0.002 0.000 0.275 63 V C 0.053 176.188 176.094 0.069 0.000 1.036 63 V CA -0.417 61.944 62.300 0.101 0.000 0.889 63 V CB 1.365 33.246 31.823 0.096 0.000 0.985 63 V HN 0.693 nan 8.190 nan 0.000 0.459 64 L N 4.815 126.064 121.223 0.044 0.000 2.292 64 L HA 0.386 4.727 4.340 0.002 0.000 0.284 64 L C 1.391 178.208 176.870 -0.089 0.000 1.065 64 L CA -0.246 54.563 54.840 -0.050 0.000 0.806 64 L CB 1.674 43.646 42.059 -0.146 0.000 1.175 64 L HN 0.833 nan 8.230 nan 0.000 0.431 65 T N -3.541 110.959 114.554 -0.090 0.000 3.044 65 T HA 0.028 4.379 4.350 0.002 0.000 0.250 65 T C 0.455 175.072 174.700 -0.139 0.000 1.081 65 T CA 0.185 62.236 62.100 -0.083 0.000 1.040 65 T CB -0.077 68.767 68.868 -0.040 0.000 0.962 65 T HN 0.683 nan 8.240 nan 0.000 0.506 66 D N 1.011 121.287 120.400 -0.207 0.000 2.837 66 D HA 0.088 4.729 4.640 0.002 0.000 0.340 66 D C 1.182 177.257 176.300 -0.374 0.000 1.451 66 D CA -0.069 53.787 54.000 -0.240 0.000 0.798 66 D CB -0.349 40.343 40.800 -0.179 0.000 1.169 66 D HN 0.366 nan 8.370 nan 0.000 0.449 67 T N -3.426 110.807 114.554 -0.535 0.000 3.043 67 T HA -0.054 4.297 4.350 0.002 0.000 0.263 67 T C 1.040 175.385 174.700 -0.590 0.000 1.094 67 T CA 0.139 61.740 62.100 -0.832 0.000 1.127 67 T CB -0.375 67.692 68.868 -1.336 0.000 0.905 67 T HN 0.151 nan 8.240 nan 0.000 0.490 68 N N 0.171 118.624 118.700 -0.411 0.000 2.741 68 N HA -0.157 4.584 4.740 0.002 0.000 0.251 68 N C 0.741 176.062 175.510 -0.313 0.000 1.112 68 N CA 0.785 53.666 53.050 -0.283 0.000 0.750 68 N CB -1.404 36.926 38.487 -0.261 0.000 1.119 68 N HN 0.388 nan 8.380 nan 0.000 0.561 69 L N 1.140 122.083 121.223 -0.465 0.000 2.013 69 L HA -0.130 4.211 4.340 0.002 0.000 0.212 69 L C 1.669 178.203 176.870 -0.561 0.000 1.073 69 L CA 2.368 56.886 54.840 -0.536 0.000 0.753 69 L CB -0.136 41.527 42.059 -0.660 0.000 0.890 69 L HN 0.267 nan 8.230 nan 0.000 0.432 70 V N -3.733 115.845 119.914 -0.560 0.000 2.804 70 V HA 0.155 4.276 4.120 0.002 0.000 0.360 70 V C 1.406 177.248 176.094 -0.420 0.000 1.282 70 V CA -0.402 61.438 62.300 -0.768 0.000 1.274 70 V CB -1.240 29.981 31.823 -1.003 0.000 1.415 70 V HN 0.453 nan 8.190 nan 0.000 0.610 71 Y N 3.170 123.281 120.300 -0.316 0.000 2.062 71 Y HA -0.105 4.444 4.550 -0.000 0.000 0.276 71 Y C -0.651 175.136 175.900 -0.188 0.000 1.189 71 Y CA 2.760 60.727 58.100 -0.221 0.000 1.130 71 Y CB -1.551 36.815 38.460 -0.157 0.000 0.959 71 Y HN 0.423 nan 8.280 nan 0.000 0.499 72 P HA -0.097 nan 4.420 nan 0.000 0.221 72 P C 1.021 178.036 177.300 -0.474 0.000 1.145 72 P CA 2.126 65.001 63.100 -0.375 0.000 0.795 72 P CB -0.338 31.379 31.700 0.028 0.000 0.775 73 A N -1.040 121.378 122.820 -0.670 0.000 2.208 73 A HA 0.042 4.363 4.320 0.002 0.000 0.209 73 A C 1.932 178.946 177.584 -0.950 0.000 1.161 73 A CA 0.327 51.497 52.037 -1.444 0.000 0.782 73 A CB -1.240 16.750 19.000 -1.683 0.000 0.816 73 A HN 0.118 nan 8.150 nan 0.000 0.477 74 L N -0.051 120.812 121.223 -0.600 0.000 2.191 74 L HA -0.196 4.145 4.340 0.002 0.000 0.212 74 L C 2.477 179.185 176.870 -0.269 0.000 1.103 74 L CA 1.783 56.395 54.840 -0.379 0.000 0.769 74 L CB -0.386 41.488 42.059 -0.308 0.000 0.908 74 L HN 0.605 nan 8.230 nan 0.000 0.438 75 K N -1.405 118.814 120.400 -0.303 0.000 2.418 75 K HA -0.089 4.233 4.320 0.002 0.000 0.195 75 K C 0.043 176.594 176.600 -0.081 0.000 1.035 75 K CA -0.226 55.942 56.287 -0.198 0.000 1.003 75 K CB -0.144 32.195 32.500 -0.268 0.000 0.793 75 K HN -0.021 nan 8.250 nan 0.000 0.494 76 W N 4.006 125.137 121.300 -0.283 0.000 2.293 76 W HA 0.013 4.674 4.660 0.002 0.000 0.342 76 W C 0.266 176.767 176.519 -0.030 0.000 1.274 76 W CA -0.300 56.956 57.345 -0.147 0.000 1.290 76 W CB 0.024 29.473 29.460 -0.017 0.000 1.176 76 W HN 0.404 nan 8.180 nan 0.000 0.570 77 D N -0.564 119.989 120.400 0.256 0.000 2.825 77 D HA 0.223 4.865 4.640 0.002 0.000 0.327 77 D C 0.511 176.933 176.300 0.203 0.000 1.277 77 D CA -0.747 53.369 54.000 0.194 0.000 0.950 77 D CB 0.357 41.237 40.800 0.134 0.000 1.438 77 D HN 0.165 nan 8.370 nan 0.000 0.526 78 L N -0.411 120.924 121.223 0.187 0.000 2.056 78 L HA -0.023 4.318 4.340 0.002 0.000 0.207 78 L C 2.462 179.446 176.870 0.191 0.000 1.078 78 L CA 1.422 56.404 54.840 0.235 0.000 0.749 78 L CB -0.375 41.774 42.059 0.151 0.000 0.901 78 L HN 0.589 nan 8.230 nan 0.000 0.433 79 E N -0.032 120.249 120.200 0.135 0.000 2.038 79 E HA -0.310 4.041 4.350 0.002 0.000 0.195 79 E C 2.240 178.892 176.600 0.087 0.000 1.000 79 E CA 1.739 58.200 56.400 0.101 0.000 0.803 79 E CB -0.255 29.498 29.700 0.089 0.000 0.750 79 E HN 0.437 nan 8.360 nan 0.000 0.448 80 Y N 0.964 121.253 120.300 -0.018 0.000 2.181 80 Y HA -0.195 4.356 4.550 0.003 0.000 0.288 80 Y C 1.968 177.747 175.900 -0.201 0.000 1.146 80 Y CA 1.638 59.694 58.100 -0.072 0.000 1.164 80 Y CB -0.093 38.352 38.460 -0.026 0.000 0.982 80 Y HN 0.048 nan 8.280 nan 0.000 0.515 81 L N -0.030 121.111 121.223 -0.138 0.000 2.056 81 L HA -0.235 4.107 4.340 0.002 0.000 0.207 81 L C 2.658 179.144 176.870 -0.639 0.000 1.078 81 L CA 1.823 56.336 54.840 -0.545 0.000 0.749 81 L CB -0.709 40.954 42.059 -0.661 0.000 0.901 81 L HN 0.293 nan 8.230 nan 0.000 0.433 82 Q N 0.400 120.040 119.800 -0.267 0.000 2.096 82 Q HA -0.297 4.044 4.340 0.002 0.000 0.204 82 Q C 2.046 177.965 176.000 -0.136 0.000 0.982 82 Q CA 2.018 57.795 55.803 -0.043 0.000 0.850 82 Q CB 0.019 28.867 28.738 0.184 0.000 0.901 82 Q HN 0.285 nan 8.270 nan 0.000 0.422 83 E N -0.112 119.983 120.200 -0.175 0.000 2.268 83 E HA -0.125 4.226 4.350 0.002 0.000 0.195 83 E C 0.721 177.158 176.600 -0.272 0.000 0.995 83 E CA 1.330 57.615 56.400 -0.192 0.000 0.836 83 E CB 0.219 29.808 29.700 -0.184 0.000 0.763 83 E HN 0.429 nan 8.360 nan 0.000 0.491 84 N N -0.963 117.495 118.700 -0.404 0.000 2.168 84 N HA 0.088 4.829 4.740 0.002 0.000 0.216 84 N C 0.915 176.216 175.510 -0.348 0.000 1.259 84 N CA -0.032 52.775 53.050 -0.406 0.000 0.902 84 N CB 0.370 38.482 38.487 -0.625 0.000 1.079 84 N HN 0.160 nan 8.380 nan 0.000 0.507 85 I N 1.049 121.376 120.570 -0.405 0.000 3.564 85 I HA 0.067 4.238 4.170 0.002 0.000 0.294 85 I C 0.662 176.716 176.117 -0.105 0.000 1.289 85 I CA 0.317 61.423 61.300 -0.323 0.000 1.325 85 I CB -0.329 37.344 38.000 -0.546 0.000 1.039 85 I HN 0.127 nan 8.210 nan 0.000 0.474 86 G N 0.055 108.803 108.800 -0.088 0.000 2.685 86 G HA2 -0.272 3.689 3.960 0.002 0.000 0.387 86 G HA3 -0.272 3.689 3.960 0.002 0.000 0.387 86 G C -0.020 174.926 174.900 0.076 0.000 1.324 86 G CA -0.082 45.010 45.100 -0.014 0.000 0.878 86 G HN 0.304 nan 8.290 nan 0.000 0.527 87 N N -0.086 118.654 118.700 0.067 0.000 2.328 87 N HA 0.645 5.386 4.740 0.002 0.000 0.247 87 N C 1.059 176.627 175.510 0.097 0.000 1.165 87 N CA 1.180 54.294 53.050 0.107 0.000 0.873 87 N CB 0.829 39.352 38.487 0.061 0.000 1.125 87 N HN 1.799 nan 8.380 nan 0.000 0.513 88 G N -0.549 108.294 108.800 0.070 0.000 2.599 88 G HA2 0.403 4.364 3.960 0.002 0.000 0.264 88 G HA3 0.403 4.364 3.960 0.002 0.000 0.264 88 G C -0.758 174.111 174.900 -0.051 0.000 1.200 88 G CA -0.120 44.943 45.100 -0.062 0.000 0.896 88 G HN 0.349 nan 8.290 nan 0.000 0.536 89 D N -0.610 119.698 120.400 -0.152 0.000 2.341 89 D HA 0.417 5.058 4.640 0.002 0.000 0.245 89 D C -0.660 175.452 176.300 -0.313 0.000 1.106 89 D CA 0.550 54.490 54.000 -0.099 0.000 0.905 89 D CB 1.057 41.801 40.800 -0.094 0.000 1.202 89 D HN 0.049 nan 8.370 nan 0.000 0.426 90 F N 0.304 120.225 119.950 -0.049 0.000 2.507 90 F HA 0.233 4.761 4.527 0.002 0.000 0.325 90 F C 0.586 176.297 175.800 -0.148 0.000 1.116 90 F CA -0.833 57.117 58.000 -0.083 0.000 0.930 90 F CB 1.519 40.481 39.000 -0.062 0.000 1.146 90 F HN -0.015 nan 8.300 nan 0.000 0.447 91 S N 2.481 118.157 115.700 -0.040 0.000 2.488 91 S HA 0.469 4.940 4.470 0.002 0.000 0.278 91 S C -0.362 174.093 174.600 -0.242 0.000 1.259 91 S CA -0.497 57.597 58.200 -0.176 0.000 1.061 91 S CB 0.563 63.646 63.200 -0.195 0.000 0.910 91 S HN 0.332 nan 8.310 nan 0.000 0.491 92 V N 4.804 124.526 119.914 -0.321 0.000 2.483 92 V HA 0.364 4.485 4.120 0.002 0.000 0.297 92 V C -1.120 174.779 176.094 -0.325 0.000 1.027 92 V CA -0.828 61.317 62.300 -0.258 0.000 0.855 92 V CB 0.965 32.722 31.823 -0.109 0.000 0.995 92 V HN 0.763 nan 8.190 nan 0.000 0.424 93 Y N 2.023 122.383 120.300 0.099 0.000 2.310 93 Y HA 0.614 5.165 4.550 0.002 0.000 0.326 93 Y C 0.758 176.886 175.900 0.379 0.000 1.151 93 Y CA 0.026 58.267 58.100 0.236 0.000 1.195 93 Y CB 1.920 40.563 38.460 0.305 0.000 1.210 93 Y HN 0.596 nan 8.280 nan 0.000 0.483 94 S N 1.626 117.606 115.700 0.468 0.000 2.513 94 S HA 0.927 5.398 4.470 0.002 0.000 0.299 94 S C -1.142 173.599 174.600 0.235 0.000 1.087 94 S CA -0.331 58.079 58.200 0.350 0.000 1.012 94 S CB 0.833 64.143 63.200 0.183 0.000 1.044 94 S HN 0.869 nan 8.310 nan 0.000 0.485 95 A N 1.781 124.651 122.820 0.083 0.000 2.594 95 A HA 0.703 5.024 4.320 0.002 0.000 0.295 95 A C 0.119 177.631 177.584 -0.120 0.000 1.071 95 A CA -0.293 51.631 52.037 -0.187 0.000 0.685 95 A CB 1.286 19.816 19.000 -0.783 0.000 1.285 95 A HN 0.855 nan 8.150 nan 0.000 0.405 96 S N -0.153 115.473 115.700 -0.124 0.000 2.556 96 S HA 0.298 4.769 4.470 0.002 0.000 0.216 96 S C 0.660 175.220 174.600 -0.067 0.000 0.970 96 S CA 1.012 59.173 58.200 -0.065 0.000 0.912 96 S CB -0.310 62.859 63.200 -0.051 0.000 0.790 96 S HN 1.377 nan 8.310 nan 0.000 0.504 97 T N -0.264 114.204 114.554 -0.143 0.000 2.887 97 T HA 0.332 4.683 4.350 0.002 0.000 0.292 97 T C 0.953 175.571 174.700 -0.136 0.000 1.087 97 T CA -0.537 61.489 62.100 -0.124 0.000 1.009 97 T CB 1.033 69.768 68.868 -0.222 0.000 1.203 97 T HN 0.425 nan 8.240 nan 0.000 0.518 98 H N 0.739 119.810 119.070 0.002 0.000 2.555 98 H HA 0.290 4.847 4.556 0.002 0.000 0.269 98 H C -0.018 175.379 175.328 0.114 0.000 0.988 98 H CA 0.053 56.152 56.048 0.085 0.000 1.178 98 H CB 0.024 29.862 29.762 0.127 0.000 1.373 98 H HN 0.310 nan 8.280 nan 0.000 0.588 99 K N 0.973 121.150 120.400 -0.372 0.000 2.253 99 K HA 0.178 4.499 4.320 0.002 0.000 0.277 99 K C -1.142 175.362 176.600 -0.159 0.000 1.053 99 K CA -0.641 55.546 56.287 -0.167 0.000 0.892 99 K CB 0.757 33.115 32.500 -0.237 0.000 1.102 99 K HN 0.021 nan 8.250 nan 0.000 0.469 100 F N 3.664 123.650 119.950 0.061 0.000 2.640 100 F HA 0.129 4.657 4.527 0.002 0.000 0.331 100 F C 0.277 176.087 175.800 0.015 0.000 1.200 100 F CA -0.890 57.148 58.000 0.063 0.000 1.278 100 F CB 0.078 39.150 39.000 0.121 0.000 1.571 100 F HN 0.363 nan 8.300 nan 0.000 0.576 101 L N 2.193 123.491 121.223 0.126 0.000 2.628 101 L HA -0.085 4.256 4.340 0.002 0.000 0.274 101 L C -0.138 176.827 176.870 0.158 0.000 1.209 101 L CA 0.060 54.976 54.840 0.127 0.000 0.930 101 L CB -0.468 41.664 42.059 0.123 0.000 1.183 101 L HN 0.357 nan 8.230 nan 0.000 0.492 102 Y N 6.724 126.987 120.300 -0.062 0.000 2.610 102 Y HA 0.331 4.882 4.550 0.002 0.000 0.332 102 Y C -0.673 175.201 175.900 -0.043 0.000 1.201 102 Y CA -0.043 57.944 58.100 -0.188 0.000 1.465 102 Y CB 0.151 38.417 38.460 -0.323 0.000 1.283 102 Y HN 0.580 nan 8.280 nan 0.000 0.563 103 Y N 2.711 122.358 120.300 -1.089 0.000 2.504 103 Y HA 0.398 4.949 4.550 0.002 0.000 0.344 103 Y C -1.486 173.877 175.900 -0.894 0.000 1.023 103 Y CA -2.023 55.573 58.100 -0.840 0.000 1.020 103 Y CB 0.953 39.230 38.460 -0.304 0.000 1.282 103 Y HN 0.524 nan 8.280 nan 0.000 0.454 104 D N 2.780 122.870 120.400 -0.516 0.000 2.380 104 D HA 0.156 4.797 4.640 0.002 0.000 0.230 104 D C 0.391 176.630 176.300 -0.102 0.000 1.154 104 D CA 0.030 53.853 54.000 -0.294 0.000 0.859 104 D CB 1.069 41.802 40.800 -0.112 0.000 1.045 104 D HN 0.885 nan 8.370 nan 0.000 0.495 105 E N 1.468 121.627 120.200 -0.068 0.000 2.160 105 E HA -0.190 4.161 4.350 0.002 0.000 0.195 105 E C 1.652 178.271 176.600 0.032 0.000 0.991 105 E CA 1.019 57.447 56.400 0.047 0.000 0.810 105 E CB 0.342 30.066 29.700 0.040 0.000 0.742 105 E HN 0.249 nan 8.360 nan 0.000 0.466 106 K N 0.529 120.936 120.400 0.011 0.000 2.209 106 K HA -0.101 4.220 4.320 0.002 0.000 0.204 106 K C 1.712 178.332 176.600 0.034 0.000 1.048 106 K CA 1.076 57.377 56.287 0.024 0.000 0.940 106 K CB -0.147 32.367 32.500 0.024 0.000 0.729 106 K HN 0.194 nan 8.250 nan 0.000 0.451 107 K N -0.316 120.095 120.400 0.017 0.000 2.404 107 K HA 0.273 4.594 4.320 0.002 0.000 0.194 107 K C 1.797 178.421 176.600 0.040 0.000 1.023 107 K CA 0.124 56.430 56.287 0.032 0.000 1.094 107 K CB 0.056 32.546 32.500 -0.016 0.000 0.841 107 K HN 0.198 nan 8.250 nan 0.000 0.523 108 M N 0.213 119.839 119.600 0.042 0.000 2.213 108 M HA -0.133 4.348 4.480 0.002 0.000 0.263 108 M C 2.308 178.668 176.300 0.100 0.000 1.062 108 M CA 1.321 56.665 55.300 0.074 0.000 1.105 108 M CB -0.287 32.374 32.600 0.102 0.000 1.385 108 M HN 0.228 nan 8.290 nan 0.000 0.417 109 A N 1.118 123.986 122.820 0.081 0.000 1.883 109 A HA -0.174 4.147 4.320 0.002 0.000 0.217 109 A C 1.733 179.359 177.584 0.070 0.000 1.186 109 A CA 1.817 53.893 52.037 0.065 0.000 0.624 109 A CB -0.770 18.258 19.000 0.046 0.000 0.822 109 A HN 0.495 nan 8.150 nan 0.000 0.444 110 N N -1.258 117.507 118.700 0.108 0.000 2.571 110 N HA 0.026 4.767 4.740 0.002 0.000 0.189 110 N C -0.825 174.678 175.510 -0.011 0.000 1.154 110 N CA 0.650 53.738 53.050 0.064 0.000 0.907 110 N CB -0.102 38.472 38.487 0.144 0.000 0.977 110 N HN 0.421 nan 8.380 nan 0.000 0.449 111 F N 0.656 120.596 119.950 -0.017 0.000 2.794 111 F HA 0.276 4.804 4.527 0.002 0.000 0.353 111 F C 1.063 176.885 175.800 0.038 0.000 1.371 111 F CA -0.751 57.252 58.000 0.004 0.000 1.173 111 F CB 0.800 39.753 39.000 -0.078 0.000 1.693 111 F HN -0.276 nan 8.300 nan 0.000 0.606 112 Q N -0.073 119.801 119.800 0.123 0.000 2.217 112 Q HA -0.186 4.155 4.340 0.002 0.000 0.209 112 Q C 1.034 177.099 176.000 0.109 0.000 0.988 112 Q CA 1.315 57.171 55.803 0.090 0.000 0.878 112 Q CB -0.105 28.655 28.738 0.037 0.000 0.909 112 Q HN 0.455 nan 8.270 nan 0.000 0.424 113 N N -0.015 118.775 118.700 0.150 0.000 2.515 113 N HA -0.016 4.725 4.740 0.002 0.000 0.191 113 N C -0.346 175.284 175.510 0.199 0.000 1.182 113 N CA 0.045 53.183 53.050 0.146 0.000 0.879 113 N CB -0.202 38.376 38.487 0.152 0.000 0.984 113 N HN 0.111 nan 8.380 nan 0.000 0.453 114 F N 2.051 122.034 119.950 0.055 0.000 2.420 114 F HA 0.445 4.973 4.527 0.002 0.000 0.352 114 F C 0.328 176.079 175.800 -0.081 0.000 1.108 114 F CA -0.993 56.997 58.000 -0.017 0.000 1.162 114 F CB 0.366 39.277 39.000 -0.148 0.000 1.118 114 F HN -0.184 nan 8.300 nan 0.000 0.510 115 K N 7.047 126.953 120.400 -0.824 0.000 2.521 115 K HA 0.567 4.888 4.320 0.002 0.000 0.248 115 K C -2.968 173.004 176.600 -1.046 0.000 0.978 115 K CA -1.801 54.062 56.287 -0.707 0.000 0.947 115 K CB -0.118 32.176 32.500 -0.344 0.000 1.165 115 K HN 0.521 nan 8.250 nan 0.000 0.445 116 P HA 0.227 nan 4.420 nan 0.000 0.268 116 P C 1.047 178.030 177.300 -0.529 0.000 1.205 116 P CA -0.110 62.377 63.100 -1.022 0.000 0.771 116 P CB 1.199 32.275 31.700 -1.039 0.000 0.858 117 R N 0.861 121.144 120.500 -0.361 0.000 2.200 117 R HA 0.121 4.462 4.340 0.002 0.000 0.208 117 R C 1.280 177.493 176.300 -0.145 0.000 1.033 117 R CA 1.333 57.305 56.100 -0.212 0.000 1.000 117 R CB -0.917 29.285 30.300 -0.163 0.000 0.906 117 R HN 0.728 nan 8.270 nan 0.000 0.462 118 S N 0.197 115.854 115.700 -0.070 0.000 2.536 118 S HA 0.605 5.076 4.470 0.002 0.000 0.298 118 S C -1.175 173.560 174.600 0.226 0.000 1.083 118 S CA -0.926 57.328 58.200 0.090 0.000 0.995 118 S CB 1.688 65.018 63.200 0.216 0.000 1.058 118 S HN 0.427 nan 8.310 nan 0.000 0.488 119 N N 1.500 120.343 118.700 0.238 0.000 2.384 119 N HA 0.395 5.136 4.740 0.002 0.000 0.301 119 N C -0.947 174.698 175.510 0.225 0.000 1.133 119 N CA -0.708 52.478 53.050 0.228 0.000 0.853 119 N CB 1.745 40.291 38.487 0.098 0.000 1.241 119 N HN 0.693 nan 8.380 nan 0.000 0.502 120 R N 0.767 121.330 120.500 0.106 0.000 2.346 120 R HA 0.264 4.605 4.340 0.002 0.000 0.311 120 R C -0.866 175.344 176.300 -0.151 0.000 0.983 120 R CA -0.351 55.606 56.100 -0.238 0.000 0.880 120 R CB 0.973 31.115 30.300 -0.263 0.000 1.100 120 R HN 0.688 nan 8.270 nan 0.000 0.453 121 E N 2.660 122.743 120.200 -0.196 0.000 2.272 121 E HA 0.170 4.521 4.350 0.002 0.000 0.269 121 E C -1.249 175.281 176.600 -0.117 0.000 0.877 121 E CA -0.752 55.585 56.400 -0.105 0.000 0.755 121 E CB 1.411 31.082 29.700 -0.049 0.000 1.192 121 E HN 0.425 nan 8.360 nan 0.000 0.422 122 E N 4.725 124.878 120.200 -0.079 0.000 2.227 122 E HA 0.355 4.706 4.350 0.002 0.000 0.282 122 E C -0.129 176.456 176.600 -0.025 0.000 1.015 122 E CA -0.135 56.229 56.400 -0.061 0.000 0.823 122 E CB 1.259 30.926 29.700 -0.056 0.000 1.081 122 E HN 0.624 nan 8.360 nan 0.000 0.396 123 M N -0.074 119.532 119.600 0.010 0.000 2.813 123 M HA 0.543 5.024 4.480 0.002 0.000 0.270 123 M C -0.953 175.410 176.300 0.105 0.000 1.267 123 M CA -1.182 54.131 55.300 0.021 0.000 0.822 123 M CB 1.847 34.437 32.600 -0.017 0.000 1.671 123 M HN -0.173 nan 8.290 nan 0.000 0.468 124 K N 0.641 121.070 120.400 0.049 0.000 2.144 124 K HA 0.317 4.639 4.320 0.002 0.000 0.270 124 K C 0.205 176.849 176.600 0.073 0.000 1.005 124 K CA -0.330 56.045 56.287 0.146 0.000 0.932 124 K CB 1.135 33.714 32.500 0.132 0.000 1.021 124 K HN 0.750 nan 8.250 nan 0.000 0.462 125 F N 2.385 122.337 119.950 0.003 0.000 2.120 125 F HA -0.310 4.219 4.527 0.002 0.000 0.300 125 F C 2.458 178.234 175.800 -0.039 0.000 1.095 125 F CA 2.447 60.325 58.000 -0.204 0.000 1.249 125 F CB -0.209 38.553 39.000 -0.396 0.000 0.995 125 F HN 0.853 nan 8.300 nan 0.000 0.480 126 H N -1.419 117.737 119.070 0.143 0.000 2.456 126 H HA -0.083 4.474 4.556 0.002 0.000 0.296 126 H C 1.792 177.108 175.328 -0.020 0.000 1.079 126 H CA 1.804 57.887 56.048 0.059 0.000 1.322 126 H CB -0.820 28.978 29.762 0.060 0.000 1.388 126 H HN 0.439 nan 8.280 nan 0.000 0.538 127 E N -0.143 119.657 120.200 -0.667 0.000 2.072 127 E HA -0.112 4.239 4.350 0.002 0.000 0.190 127 E C 1.674 178.144 176.600 -0.216 0.000 0.982 127 E CA 0.935 57.048 56.400 -0.478 0.000 0.803 127 E CB -0.222 29.240 29.700 -0.396 0.000 0.755 127 E HN 0.505 nan 8.360 nan 0.000 0.453 128 F N 1.760 121.494 119.950 -0.359 0.000 2.102 128 F HA -0.215 4.313 4.527 0.001 0.000 0.298 128 F C 2.038 177.650 175.800 -0.314 0.000 1.105 128 F CA 1.089 58.877 58.000 -0.353 0.000 1.239 128 F CB -0.479 38.196 39.000 -0.542 0.000 0.991 128 F HN -0.226 nan 8.300 nan 0.000 0.474 129 V N 0.758 120.319 119.914 -0.587 0.000 2.343 129 V HA -0.306 3.815 4.120 0.002 0.000 0.247 129 V C 2.338 178.217 176.094 -0.359 0.000 1.051 129 V CA 2.354 64.318 62.300 -0.560 0.000 1.036 129 V CB -0.839 30.840 31.823 -0.240 0.000 0.654 129 V HN 0.360 nan 8.190 nan 0.000 0.451 130 E N -0.201 119.868 120.200 -0.218 0.000 2.058 130 E HA -0.232 4.119 4.350 0.002 0.000 0.194 130 E C 2.393 178.900 176.600 -0.154 0.000 0.997 130 E CA 1.251 57.574 56.400 -0.130 0.000 0.801 130 E CB -0.195 29.469 29.700 -0.060 0.000 0.746 130 E HN 0.451 nan 8.360 nan 0.000 0.450 131 K N 0.539 120.830 120.400 -0.181 0.000 2.063 131 K HA -0.165 4.156 4.320 0.002 0.000 0.208 131 K C 2.225 178.718 176.600 -0.177 0.000 1.048 131 K CA 0.988 57.191 56.287 -0.139 0.000 0.928 131 K CB -0.228 32.218 32.500 -0.092 0.000 0.713 131 K HN 0.166 nan 8.250 nan 0.000 0.442 132 L N 0.710 121.734 121.223 -0.332 0.000 2.046 132 L HA -0.285 4.056 4.340 0.002 0.000 0.208 132 L C 3.116 179.877 176.870 -0.182 0.000 1.077 132 L CA 1.962 56.618 54.840 -0.307 0.000 0.747 132 L CB -0.969 40.783 42.059 -0.512 0.000 0.896 132 L HN 0.353 nan 8.230 nan 0.000 0.432 133 Q N -0.200 119.496 119.800 -0.172 0.000 2.050 133 Q HA -0.312 4.029 4.340 0.002 0.000 0.202 133 Q C 1.900 177.858 176.000 -0.069 0.000 0.980 133 Q CA 2.089 57.831 55.803 -0.102 0.000 0.840 133 Q CB -0.983 27.704 28.738 -0.085 0.000 0.898 133 Q HN 0.523 nan 8.270 nan 0.000 0.424 134 D N 0.032 120.391 120.400 -0.067 0.000 2.117 134 D HA -0.088 4.553 4.640 0.002 0.000 0.197 134 D C 1.819 178.101 176.300 -0.031 0.000 0.987 134 D CA 1.268 55.244 54.000 -0.041 0.000 0.829 134 D CB -0.206 40.573 40.800 -0.036 0.000 0.961 134 D HN 0.604 nan 8.370 nan 0.000 0.460 135 I N 0.569 121.117 120.570 -0.036 0.000 2.179 135 I HA -0.304 3.867 4.170 0.002 0.000 0.242 135 I C 3.047 179.155 176.117 -0.015 0.000 1.088 135 I CA 1.646 62.935 61.300 -0.018 0.000 1.357 135 I CB -0.778 37.215 38.000 -0.012 0.000 1.051 135 I HN 0.107 nan 8.210 nan 0.000 0.409 136 Q N 0.639 120.423 119.800 -0.026 0.000 2.014 136 Q HA -0.361 3.980 4.340 0.002 0.000 0.207 136 Q C 2.346 178.339 176.000 -0.012 0.000 0.993 136 Q CA 3.123 58.915 55.803 -0.018 0.000 0.850 136 Q CB -1.708 27.014 28.738 -0.027 0.000 0.916 136 Q HN 0.656 nan 8.270 nan 0.000 0.417 137 Q N 0.931 120.722 119.800 -0.016 0.000 2.124 137 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 137 Q C 2.008 178.005 176.000 -0.006 0.000 0.977 137 Q CA 2.035 57.831 55.803 -0.011 0.000 0.850 137 Q CB -0.652 28.078 28.738 -0.013 0.000 0.901 137 Q HN 0.940 nan 8.270 nan 0.000 0.429 138 R N -0.577 119.919 120.500 -0.006 0.000 2.335 138 R HA 0.335 4.676 4.340 0.002 0.000 0.223 138 R C 1.368 177.669 176.300 0.002 0.000 0.940 138 R CA 0.537 56.636 56.100 -0.002 0.000 1.086 138 R CB -0.722 29.576 30.300 -0.003 0.000 1.073 138 R HN 0.610 nan 8.270 nan 0.000 0.504 139 G N 0.782 109.584 108.800 0.003 0.000 2.337 139 G HA2 -0.324 3.637 3.960 0.002 0.000 0.290 139 G HA3 -0.324 3.637 3.960 0.002 0.000 0.290 139 G C 0.441 175.348 174.900 0.011 0.000 1.003 139 G CA 0.343 45.447 45.100 0.007 0.000 0.825 139 G HN 0.705 nan 8.290 nan 0.000 0.509 140 G N -1.435 107.372 108.800 0.011 0.000 2.667 140 G HA2 0.448 4.409 3.960 0.002 0.000 0.250 140 G HA3 0.448 4.409 3.960 0.002 0.000 0.250 140 G C 0.690 175.604 174.900 0.024 0.000 1.212 140 G CA 0.018 45.127 45.100 0.016 0.000 0.874 140 G HN 0.204 nan 8.290 nan 0.000 0.561 141 E N -0.583 119.634 120.200 0.029 0.000 2.460 141 E HA 0.029 4.381 4.350 0.002 0.000 0.200 141 E C 1.026 177.657 176.600 0.051 0.000 1.011 141 E CA -0.128 56.296 56.400 0.039 0.000 0.912 141 E CB 0.200 29.921 29.700 0.035 0.000 0.953 141 E HN 0.722 nan 8.360 nan 0.000 0.494 142 E N 1.334 121.562 120.200 0.048 0.000 2.459 142 E HA -0.042 4.309 4.350 0.002 0.000 0.264 142 E C -0.285 176.376 176.600 0.102 0.000 1.055 142 E CA 0.506 56.944 56.400 0.064 0.000 0.957 142 E CB 0.570 30.304 29.700 0.057 0.000 0.952 142 E HN -0.080 nan 8.360 nan 0.000 0.448 143 R N 2.866 123.459 120.500 0.156 0.000 2.744 143 R HA 0.526 4.867 4.340 0.002 0.000 0.279 143 R C -0.901 175.644 176.300 0.408 0.000 0.977 143 R CA -0.777 55.480 56.100 0.262 0.000 0.906 143 R CB 1.304 31.806 30.300 0.337 0.000 1.197 143 R HN 0.430 nan 8.270 nan 0.000 0.463 144 L N 1.580 123.027 121.223 0.372 0.000 2.333 144 L HA 0.576 4.917 4.340 0.002 0.000 0.263 144 L C -1.376 175.636 176.870 0.238 0.000 1.014 144 L CA -1.121 53.954 54.840 0.392 0.000 0.820 144 L CB 1.684 43.960 42.059 0.361 0.000 1.352 144 L HN 0.483 nan 8.230 nan 0.000 0.421 145 Y N 2.341 122.631 120.300 -0.017 0.000 2.315 145 Y HA 0.415 4.966 4.550 0.002 0.000 0.324 145 Y C -1.019 174.797 175.900 -0.141 0.000 1.062 145 Y CA -1.047 56.902 58.100 -0.251 0.000 1.159 145 Y CB 1.785 39.729 38.460 -0.861 0.000 1.145 145 Y HN 0.409 nan 8.280 nan 0.000 0.442 146 L N 6.158 127.389 121.223 0.014 0.000 2.305 146 L HA 0.503 4.844 4.340 0.002 0.000 0.281 146 L C -1.028 175.820 176.870 -0.036 0.000 1.085 146 L CA 0.082 54.771 54.840 -0.251 0.000 0.813 146 L CB 0.499 42.046 42.059 -0.853 0.000 1.157 146 L HN 0.683 nan 8.230 nan 0.000 0.436 147 Q N 5.299 125.084 119.800 -0.024 0.000 2.374 147 Q HA 0.357 4.698 4.340 0.002 0.000 0.250 147 Q C -1.646 174.353 176.000 -0.003 0.000 0.918 147 Q CA -0.607 55.177 55.803 -0.032 0.000 0.778 147 Q CB 2.225 30.912 28.738 -0.085 0.000 1.328 147 Q HN 0.546 nan 8.270 nan 0.000 0.445 148 Q N 1.038 120.838 119.800 0.000 0.000 2.295 148 Q HA 0.307 4.648 4.340 0.002 0.000 0.268 148 Q C -1.416 174.549 176.000 -0.059 0.000 1.010 148 Q CA -0.179 55.609 55.803 -0.025 0.000 0.856 148 Q CB 2.174 30.950 28.738 0.062 0.000 1.349 148 Q HN 0.442 nan 8.270 nan 0.000 0.412 149 T N 4.285 118.766 114.554 -0.123 0.000 2.888 149 T HA 0.282 4.633 4.350 0.002 0.000 0.301 149 T C 0.083 174.704 174.700 -0.132 0.000 1.001 149 T CA -0.096 61.924 62.100 -0.133 0.000 1.147 149 T CB 0.065 68.844 68.868 -0.148 0.000 0.931 149 T HN 0.509 nan 8.240 nan 0.000 0.541 150 L N 5.064 126.230 121.223 -0.096 0.000 2.410 150 L HA 0.256 4.597 4.340 0.002 0.000 0.273 150 L C 0.727 177.476 176.870 -0.200 0.000 1.144 150 L CA -0.298 54.470 54.840 -0.120 0.000 0.863 150 L CB -0.097 41.916 42.059 -0.075 0.000 1.140 150 L HN 0.801 nan 8.230 nan 0.000 0.463 151 N N 0.060 118.627 118.700 -0.222 0.000 3.343 151 N HA 0.244 4.985 4.740 0.002 0.000 0.330 151 N C -0.017 175.364 175.510 -0.215 0.000 1.560 151 N CA -0.813 52.105 53.050 -0.219 0.000 0.752 151 N CB 0.392 38.765 38.487 -0.190 0.000 1.863 151 N HN 0.239 nan 8.380 nan 0.000 0.636 152 D N -0.882 119.413 120.400 -0.176 0.000 2.263 152 D HA -0.131 4.510 4.640 0.002 0.000 0.208 152 D C 1.335 177.556 176.300 -0.131 0.000 0.971 152 D CA 1.909 55.820 54.000 -0.149 0.000 0.867 152 D CB -0.750 39.982 40.800 -0.113 0.000 0.929 152 D HN 0.796 nan 8.370 nan 0.000 0.492 153 T N -1.195 113.277 114.554 -0.137 0.000 3.072 153 T HA -0.010 4.341 4.350 0.002 0.000 0.266 153 T C 1.222 175.863 174.700 -0.099 0.000 1.127 153 T CA 0.207 62.240 62.100 -0.112 0.000 1.107 153 T CB -0.753 68.042 68.868 -0.122 0.000 0.910 153 T HN 0.067 nan 8.240 nan 0.000 0.513 154 V N 0.058 119.902 119.914 -0.117 0.000 3.096 154 V HA 0.676 4.797 4.120 0.002 0.000 0.306 154 V C 1.100 177.136 176.094 -0.098 0.000 1.088 154 V CA -0.886 61.352 62.300 -0.102 0.000 1.129 154 V CB -0.082 31.668 31.823 -0.121 0.000 1.014 154 V HN 0.381 nan 8.190 nan 0.000 0.486 155 G N 1.819 110.555 108.800 -0.106 0.000 2.651 155 G HA2 0.467 4.428 3.960 0.002 0.000 0.260 155 G HA3 0.467 4.428 3.960 0.002 0.000 0.260 155 G C 0.932 175.786 174.900 -0.077 0.000 1.216 155 G CA -0.089 44.952 45.100 -0.099 0.000 0.913 155 G HN 1.401 nan 8.290 nan 0.000 0.535 156 R N -0.574 119.889 120.500 -0.061 0.000 2.080 156 R HA -0.094 4.247 4.340 0.002 0.000 0.236 156 R C 2.631 178.928 176.300 -0.004 0.000 1.137 156 R CA 2.335 58.418 56.100 -0.029 0.000 0.943 156 R CB -1.417 28.868 30.300 -0.024 0.000 0.846 156 R HN 0.462 nan 8.270 nan 0.000 0.431 157 K N 0.275 120.659 120.400 -0.027 0.000 2.063 157 K HA 0.004 4.325 4.320 0.002 0.000 0.208 157 K C 2.346 179.006 176.600 0.101 0.000 1.048 157 K CA 1.377 57.682 56.287 0.030 0.000 0.928 157 K CB -0.561 31.914 32.500 -0.042 0.000 0.713 157 K HN 0.495 nan 8.250 nan 0.000 0.442 158 I N 0.436 121.019 120.570 0.021 0.000 2.179 158 I HA -0.175 3.996 4.170 0.002 0.000 0.242 158 I C 2.345 178.560 176.117 0.165 0.000 1.088 158 I CA 1.297 62.657 61.300 0.100 0.000 1.357 158 I CB -1.271 36.686 38.000 -0.072 0.000 1.051 158 I HN 0.020 nan 8.210 nan 0.000 0.409 159 V N 0.681 120.636 119.914 0.069 0.000 2.324 159 V HA -0.323 3.798 4.120 0.002 0.000 0.250 159 V C 2.732 178.915 176.094 0.148 0.000 1.060 159 V CA 1.532 63.879 62.300 0.078 0.000 1.042 159 V CB -0.505 31.326 31.823 0.014 0.000 0.650 159 V HN 0.313 nan 8.190 nan 0.000 0.450 160 M N -0.500 119.180 119.600 0.132 0.000 2.073 160 M HA -0.202 4.279 4.480 0.002 0.000 0.258 160 M C 2.058 178.465 176.300 0.177 0.000 1.070 160 M CA 1.959 57.346 55.300 0.144 0.000 1.103 160 M CB -1.531 31.150 32.600 0.136 0.000 1.321 160 M HN 0.380 nan 8.290 nan 0.000 0.405 161 D N -0.161 120.388 120.400 0.248 0.000 2.103 161 D HA -0.206 4.435 4.640 0.002 0.000 0.190 161 D C 1.830 178.149 176.300 0.033 0.000 0.997 161 D CA 1.285 55.454 54.000 0.281 0.000 0.833 161 D CB -0.726 40.433 40.800 0.598 0.000 0.961 161 D HN 0.348 nan 8.370 nan 0.000 0.447 162 F N 1.174 120.974 119.950 -0.248 0.000 2.120 162 F HA -0.183 4.346 4.527 0.002 0.000 0.300 162 F C 2.229 177.766 175.800 -0.438 0.000 1.095 162 F CA 1.178 58.648 58.000 -0.882 0.000 1.249 162 F CB -0.212 38.607 39.000 -0.302 0.000 0.995 162 F HN -0.085 nan 8.300 nan 0.000 0.480 163 L N -0.403 120.877 121.223 0.095 0.000 2.141 163 L HA -0.106 4.236 4.340 0.002 0.000 0.209 163 L C 2.490 179.515 176.870 0.258 0.000 1.094 163 L CA 1.111 56.081 54.840 0.215 0.000 0.763 163 L CB -1.204 40.959 42.059 0.172 0.000 0.908 163 L HN 0.313 nan 8.230 nan 0.000 0.437 164 G N -0.817 108.074 108.800 0.151 0.000 2.848 164 G HA2 -0.076 3.886 3.960 0.002 0.000 0.208 164 G HA3 -0.076 3.886 3.960 0.002 0.000 0.208 164 G C 0.460 175.508 174.900 0.247 0.000 1.152 164 G CA -0.359 44.861 45.100 0.201 0.000 0.789 164 G HN -0.003 nan 8.290 nan 0.000 0.531 165 F N 0.342 120.240 119.950 -0.087 0.000 2.490 165 F HA 0.198 4.726 4.527 0.001 0.000 0.336 165 F C 0.965 176.426 175.800 -0.565 0.000 1.178 165 F CA -1.770 55.952 58.000 -0.464 0.000 1.301 165 F CB 0.301 38.780 39.000 -0.869 0.000 1.175 165 F HN -0.024 nan 8.300 nan 0.000 0.593 166 N N 1.828 120.341 118.700 -0.311 0.000 3.103 166 N HA -0.046 4.695 4.740 0.002 0.000 0.305 166 N C 0.829 176.242 175.510 -0.161 0.000 1.232 166 N CA -0.018 52.921 53.050 -0.184 0.000 1.190 166 N CB -0.467 37.922 38.487 -0.163 0.000 1.461 166 N HN 0.504 nan 8.380 nan 0.000 0.538 167 W N 0.834 122.203 121.300 0.114 0.000 2.342 167 W HA -0.190 4.472 4.660 0.002 0.000 0.297 167 W C 2.165 178.724 176.519 0.067 0.000 1.213 167 W CA 0.448 57.855 57.345 0.103 0.000 1.251 167 W CB -0.318 29.194 29.460 0.087 0.000 1.136 167 W HN 0.408 nan 8.180 nan 0.000 0.526 168 N N -0.260 118.585 118.700 0.242 0.000 2.036 168 N HA -0.287 4.454 4.740 0.002 0.000 0.195 168 N C 1.409 176.973 175.510 0.089 0.000 1.037 168 N CA 2.219 55.355 53.050 0.143 0.000 0.855 168 N CB -0.850 37.702 38.487 0.108 0.000 1.033 168 N HN 0.288 nan 8.380 nan 0.000 0.423 169 W N 0.496 121.735 121.300 -0.102 0.000 2.409 169 W HA 0.147 4.809 4.660 0.004 0.000 0.299 169 W C 2.146 178.529 176.519 -0.227 0.000 1.203 169 W CA 0.768 58.003 57.345 -0.182 0.000 1.298 169 W CB -0.397 28.913 29.460 -0.249 0.000 1.127 169 W HN 0.126 nan 8.180 nan 0.000 0.528 170 I N 1.084 121.575 120.570 -0.132 0.000 2.500 170 I HA -0.271 3.900 4.170 0.002 0.000 0.252 170 I C 1.596 177.534 176.117 -0.298 0.000 1.142 170 I CA 1.164 62.209 61.300 -0.424 0.000 1.451 170 I CB -0.344 37.561 38.000 -0.157 0.000 1.093 170 I HN -0.026 nan 8.210 nan 0.000 0.430 171 N N 1.343 120.012 118.700 -0.052 0.000 2.142 171 N HA -0.182 4.559 4.740 0.002 0.000 0.186 171 N C 1.671 177.074 175.510 -0.179 0.000 1.023 171 N CA 1.153 54.201 53.050 -0.004 0.000 0.852 171 N CB -0.243 38.309 38.487 0.108 0.000 0.998 171 N HN 0.334 nan 8.380 nan 0.000 0.424 172 K N 0.646 120.886 120.400 -0.265 0.000 2.063 172 K HA -0.093 4.228 4.320 0.002 0.000 0.208 172 K C 1.916 178.227 176.600 -0.481 0.000 1.048 172 K CA 0.929 57.023 56.287 -0.322 0.000 0.928 172 K CB 0.005 32.316 32.500 -0.316 0.000 0.713 172 K HN 0.183 nan 8.250 nan 0.000 0.442 173 Q N 0.723 120.091 119.800 -0.720 0.000 2.061 173 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 173 Q C 2.114 177.609 176.000 -0.841 0.000 0.984 173 Q CA 1.546 56.836 55.803 -0.854 0.000 0.846 173 Q CB -0.314 27.783 28.738 -1.067 0.000 0.902 173 Q HN 0.455 nan 8.270 nan 0.000 0.421 174 Q N -0.388 119.029 119.800 -0.639 0.000 2.135 174 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 174 Q C 1.886 177.663 176.000 -0.371 0.000 0.981 174 Q CA 1.708 57.221 55.803 -0.484 0.000 0.856 174 Q CB -0.288 28.346 28.738 -0.175 0.000 0.902 174 Q HN 0.413 nan 8.270 nan 0.000 0.425 175 G N 0.809 109.430 108.800 -0.298 0.000 2.404 175 G HA2 -0.213 3.748 3.960 0.002 0.000 0.214 175 G HA3 -0.213 3.748 3.960 0.002 0.000 0.214 175 G C 1.308 176.052 174.900 -0.258 0.000 1.189 175 G CA 0.687 45.662 45.100 -0.208 0.000 0.789 175 G HN 0.290 nan 8.290 nan 0.000 0.533 176 K N 0.050 120.247 120.400 -0.338 0.000 2.103 176 K HA -0.057 4.265 4.320 0.002 0.000 0.207 176 K C 2.192 178.583 176.600 -0.347 0.000 1.048 176 K CA 0.870 56.968 56.287 -0.314 0.000 0.930 176 K CB -0.033 32.258 32.500 -0.348 0.000 0.716 176 K HN 0.082 nan 8.250 nan 0.000 0.444 177 R N -0.349 119.817 120.500 -0.555 0.000 2.359 177 R HA 0.094 4.436 4.340 0.002 0.000 0.231 177 R C 0.976 177.089 176.300 -0.312 0.000 0.913 177 R CA 0.601 56.352 56.100 -0.582 0.000 1.075 177 R CB 0.108 29.647 30.300 -1.267 0.000 1.087 177 R HN 0.408 nan 8.270 nan 0.000 0.515 178 G N 1.114 109.793 108.800 -0.203 0.000 2.212 178 G HA2 -0.247 3.714 3.960 0.002 0.000 0.267 178 G HA3 -0.247 3.714 3.960 0.002 0.000 0.267 178 G C -0.043 174.947 174.900 0.151 0.000 1.002 178 G CA 0.333 45.423 45.100 -0.017 0.000 0.729 178 G HN 0.211 nan 8.290 nan 0.000 0.517 179 W N 0.074 121.356 121.300 -0.031 0.000 2.042 179 W HA 0.517 5.178 4.660 0.002 0.000 0.358 179 W C 1.302 177.860 176.519 0.065 0.000 1.325 179 W CA -0.056 57.295 57.345 0.010 0.000 1.311 179 W CB -0.349 29.099 29.460 -0.021 0.000 1.210 179 W HN 0.331 nan 8.180 nan 0.000 0.620 180 G N 0.071 109.084 108.800 0.355 0.000 2.531 180 G HA2 0.381 4.342 3.960 0.002 0.000 0.253 180 G HA3 0.381 4.342 3.960 0.002 0.000 0.253 180 G C -0.481 174.625 174.900 0.343 0.000 1.439 180 G CA -0.682 44.572 45.100 0.257 0.000 1.056 180 G HN 0.493 nan 8.290 nan 0.000 0.555 181 Q N -1.068 118.883 119.800 0.252 0.000 2.368 181 Q HA 0.361 4.702 4.340 0.002 0.000 0.237 181 Q C -0.017 176.113 176.000 0.217 0.000 0.987 181 Q CA -0.714 55.243 55.803 0.256 0.000 0.896 181 Q CB 1.266 30.091 28.738 0.145 0.000 1.241 181 Q HN 0.423 nan 8.270 nan 0.000 0.485 182 L N 3.487 124.779 121.223 0.115 0.000 2.562 182 L HA -0.027 4.314 4.340 0.002 0.000 0.271 182 L C 0.874 177.705 176.870 -0.064 0.000 1.167 182 L CA 0.629 55.303 54.840 -0.276 0.000 0.917 182 L CB 0.612 42.623 42.059 -0.080 0.000 1.187 182 L HN 1.143 nan 8.230 nan 0.000 0.482 183 T N -0.441 114.090 114.554 -0.038 0.000 3.044 183 T HA 0.136 4.487 4.350 0.002 0.000 0.255 183 T C 0.551 175.268 174.700 0.028 0.000 1.073 183 T CA 0.448 62.572 62.100 0.040 0.000 1.125 183 T CB 0.126 69.055 68.868 0.101 0.000 0.908 183 T HN 0.708 nan 8.240 nan 0.000 0.480 184 S N -0.271 115.439 115.700 0.017 0.000 2.656 184 S HA 0.480 4.951 4.470 0.002 0.000 0.265 184 S C -2.243 172.309 174.600 -0.080 0.000 1.110 184 S CA -1.325 56.854 58.200 -0.035 0.000 0.821 184 S CB 0.682 63.831 63.200 -0.084 0.000 1.099 184 S HN 0.346 nan 8.310 nan 0.000 0.471 185 N N 0.032 118.666 118.700 -0.110 0.000 2.461 185 N HA 0.616 5.357 4.740 0.002 0.000 0.284 185 N C -1.647 173.766 175.510 -0.162 0.000 1.049 185 N CA -0.487 52.462 53.050 -0.169 0.000 0.889 185 N CB 1.714 40.145 38.487 -0.093 0.000 1.365 185 N HN 0.615 nan 8.380 nan 0.000 0.499 186 L N 2.627 123.709 121.223 -0.235 0.000 2.312 186 L HA 0.553 4.895 4.340 0.002 0.000 0.281 186 L C -1.187 175.637 176.870 -0.075 0.000 1.070 186 L CA -0.732 53.988 54.840 -0.200 0.000 0.805 186 L CB 0.924 42.783 42.059 -0.333 0.000 1.174 186 L HN 0.478 nan 8.230 nan 0.000 0.434 187 L N 6.063 127.289 121.223 0.005 0.000 2.264 187 L HA 0.554 4.895 4.340 0.002 0.000 0.289 187 L C -1.366 175.546 176.870 0.070 0.000 1.044 187 L CA 0.053 54.950 54.840 0.094 0.000 0.807 187 L CB 0.813 42.984 42.059 0.187 0.000 1.192 187 L HN 0.541 nan 8.230 nan 0.000 0.425 188 L N 6.991 128.265 121.223 0.086 0.000 2.319 188 L HA 0.573 4.914 4.340 0.002 0.000 0.281 188 L C -0.576 176.422 176.870 0.214 0.000 1.005 188 L CA -0.004 54.923 54.840 0.145 0.000 0.828 188 L CB 1.504 43.664 42.059 0.168 0.000 1.227 188 L HN 0.494 nan 8.230 nan 0.000 0.415 189 I N 2.286 122.985 120.570 0.214 0.000 2.436 189 I HA 0.793 4.964 4.170 0.002 0.000 0.289 189 I C 0.252 176.438 176.117 0.116 0.000 1.010 189 I CA -0.376 61.024 61.300 0.167 0.000 1.098 189 I CB 2.076 40.179 38.000 0.171 0.000 1.266 189 I HN 0.685 nan 8.210 nan 0.000 0.434 190 G N 5.566 114.320 108.800 -0.077 0.000 2.660 190 G HA2 0.689 4.650 3.960 0.002 0.000 0.294 190 G HA3 0.689 4.650 3.960 0.002 0.000 0.294 190 G C -1.096 173.679 174.900 -0.209 0.000 1.369 190 G CA -0.802 44.023 45.100 -0.459 0.000 0.912 190 G HN 0.368 nan 8.290 nan 0.000 0.479 191 M N 1.146 120.636 119.600 -0.185 0.000 2.255 191 M HA 0.246 4.727 4.480 0.002 0.000 0.336 191 M C 0.823 177.100 176.300 -0.037 0.000 1.135 191 M CA -0.480 54.791 55.300 -0.047 0.000 1.145 191 M CB 1.098 33.710 32.600 0.021 0.000 1.473 191 M HN 0.724 nan 8.290 nan 0.000 0.462 192 E N 0.744 120.951 120.200 0.012 0.000 2.481 192 E HA 0.136 4.487 4.350 0.002 0.000 0.263 192 E C 0.819 177.451 176.600 0.054 0.000 0.992 192 E CA 0.416 56.837 56.400 0.036 0.000 0.938 192 E CB 0.014 29.742 29.700 0.047 0.000 0.933 192 E HN 0.905 nan 8.360 nan 0.000 0.453 193 G N 2.935 111.776 108.800 0.067 0.000 2.253 193 G HA2 -0.300 3.661 3.960 0.002 0.000 0.251 193 G HA3 -0.300 3.661 3.960 0.002 0.000 0.251 193 G C 0.044 175.042 174.900 0.164 0.000 0.998 193 G CA 0.149 45.305 45.100 0.094 0.000 0.621 193 G HN 0.616 nan 8.290 nan 0.000 0.524 194 N N 0.153 118.938 118.700 0.141 0.000 2.395 194 N HA 0.424 5.165 4.740 0.002 0.000 0.246 194 N C 0.014 175.682 175.510 0.264 0.000 1.246 194 N CA 0.531 53.718 53.050 0.228 0.000 0.879 194 N CB 1.331 39.765 38.487 -0.087 0.000 1.098 194 N HN 0.339 nan 8.380 nan 0.000 0.444 195 V N 1.063 121.218 119.914 0.402 0.000 2.638 195 V HA 0.327 4.448 4.120 0.002 0.000 0.306 195 V C -0.130 176.135 176.094 0.284 0.000 1.052 195 V CA -0.774 61.695 62.300 0.281 0.000 0.885 195 V CB 2.133 34.122 31.823 0.277 0.000 0.999 195 V HN 0.588 nan 8.190 nan 0.000 0.424 196 T N 7.134 121.788 114.554 0.165 0.000 2.738 196 T HA 0.389 4.740 4.350 0.002 0.000 0.298 196 T C -2.578 172.120 174.700 -0.003 0.000 0.962 196 T CA -1.061 61.122 62.100 0.139 0.000 0.972 196 T CB 1.370 70.342 68.868 0.173 0.000 0.928 196 T HN 0.393 nan 8.240 nan 0.000 0.474 197 P HA 0.251 nan 4.420 nan 0.000 0.272 197 P C -0.482 176.855 177.300 0.061 0.000 1.223 197 P CA -0.507 62.554 63.100 -0.065 0.000 0.784 197 P CB 0.403 32.089 31.700 -0.024 0.000 0.923 198 A N 3.022 125.814 122.820 -0.047 0.000 2.567 198 A HA 0.269 4.590 4.320 0.002 0.000 0.240 198 A C 0.446 178.221 177.584 0.318 0.000 1.053 198 A CA 0.810 52.921 52.037 0.123 0.000 0.755 198 A CB -0.804 18.227 19.000 0.051 0.000 0.978 198 A HN 0.810 nan 8.150 nan 0.000 0.507 199 H N -0.285 118.880 119.070 0.158 0.000 2.902 199 H HA 0.580 5.137 4.556 0.002 0.000 0.297 199 H C -1.526 173.630 175.328 -0.287 0.000 1.406 199 H CA -0.503 55.546 56.048 0.002 0.000 1.134 199 H CB 0.731 30.384 29.762 -0.182 0.000 1.833 199 H HN 0.849 nan 8.280 nan 0.000 0.527 200 Y N -0.145 119.835 120.300 -0.534 0.000 2.536 200 Y HA 0.666 5.217 4.550 0.002 0.000 0.347 200 Y C -1.376 174.375 175.900 -0.249 0.000 1.000 200 Y CA -1.020 56.746 58.100 -0.556 0.000 1.051 200 Y CB 1.846 39.814 38.460 -0.821 0.000 1.259 200 Y HN 0.454 nan 8.280 nan 0.000 0.468 201 D N 1.713 122.059 120.400 -0.091 0.000 2.342 201 D HA 0.188 4.829 4.640 0.002 0.000 0.243 201 D C -0.629 175.384 176.300 -0.478 0.000 1.019 201 D CA -0.563 53.253 54.000 -0.307 0.000 0.864 201 D CB 2.139 42.724 40.800 -0.358 0.000 1.315 201 D HN 0.823 nan 8.370 nan 0.000 0.468 202 E N 0.544 120.405 120.200 -0.565 0.000 2.296 202 E HA 0.056 4.407 4.350 0.002 0.000 0.196 202 E C -0.060 176.185 176.600 -0.592 0.000 1.143 202 E CA 0.140 56.160 56.400 -0.633 0.000 1.145 202 E CB 0.479 29.929 29.700 -0.418 0.000 1.215 202 E HN 0.240 nan 8.360 nan 0.000 0.447 203 Q N 0.199 119.560 119.800 -0.732 0.000 2.495 203 Q HA 0.276 4.617 4.340 0.002 0.000 0.287 203 Q C -0.584 175.001 176.000 -0.691 0.000 1.078 203 Q CA -0.953 54.431 55.803 -0.699 0.000 0.793 203 Q CB 1.973 30.182 28.738 -0.881 0.000 1.459 203 Q HN 0.059 nan 8.270 nan 0.000 0.422 204 Q N 1.551 120.962 119.800 -0.648 0.000 2.293 204 Q HA 0.320 4.661 4.340 0.002 0.000 0.251 204 Q C -0.697 175.046 176.000 -0.428 0.000 0.930 204 Q CA -0.044 55.340 55.803 -0.699 0.000 0.893 204 Q CB 0.905 28.740 28.738 -1.505 0.000 1.215 204 Q HN 0.405 nan 8.270 nan 0.000 0.425 205 N N 1.918 120.466 118.700 -0.252 0.000 2.430 205 N HA 0.287 5.028 4.740 0.002 0.000 0.290 205 N C -1.925 173.692 175.510 0.179 0.000 1.063 205 N CA -0.392 52.727 53.050 0.114 0.000 0.883 205 N CB 0.675 39.249 38.487 0.145 0.000 1.465 205 N HN 0.228 nan 8.380 nan 0.000 0.493 206 F N 3.268 123.554 119.950 0.559 0.000 2.391 206 F HA 0.391 4.919 4.527 0.003 0.000 0.359 206 F C -0.047 176.053 175.800 0.501 0.000 1.122 206 F CA -0.786 57.502 58.000 0.479 0.000 1.120 206 F CB 0.472 39.688 39.000 0.359 0.000 1.142 206 F HN 0.362 nan 8.300 nan 0.000 0.483 207 F N 4.098 124.296 119.950 0.412 0.000 2.313 207 F HA 0.646 5.175 4.527 0.002 0.000 0.369 207 F C -0.086 175.832 175.800 0.196 0.000 1.109 207 F CA -0.698 57.464 58.000 0.271 0.000 1.132 207 F CB 0.327 39.424 39.000 0.160 0.000 1.291 207 F HN 0.483 nan 8.300 nan 0.000 0.496 208 A N 5.918 128.720 122.820 -0.029 0.000 2.280 208 A HA 0.397 4.718 4.320 0.002 0.000 0.320 208 A C -0.436 176.978 177.584 -0.283 0.000 1.366 208 A CA -0.624 51.337 52.037 -0.126 0.000 0.938 208 A CB 0.380 19.329 19.000 -0.085 0.000 1.157 208 A HN 0.712 nan 8.150 nan 0.000 0.536 209 Q N 2.050 121.704 119.800 -0.244 0.000 2.314 209 Q HA 0.535 4.876 4.340 0.002 0.000 0.258 209 Q C -0.001 175.870 176.000 -0.216 0.000 0.954 209 Q CA 0.446 56.110 55.803 -0.232 0.000 0.890 209 Q CB 0.673 29.337 28.738 -0.122 0.000 1.210 209 Q HN 0.697 nan 8.270 nan 0.000 0.410 210 I N 1.588 122.039 120.570 -0.199 0.000 3.873 210 I HA 0.247 4.418 4.170 0.002 0.000 0.284 210 I C 0.202 176.229 176.117 -0.151 0.000 1.186 210 I CA -0.071 61.112 61.300 -0.196 0.000 1.362 210 I CB 0.534 38.424 38.000 -0.184 0.000 1.432 210 I HN 0.419 nan 8.210 nan 0.000 0.454 211 K N 0.999 121.337 120.400 -0.104 0.000 2.468 211 K HA 0.528 4.850 4.320 0.002 0.000 0.252 211 K C -0.453 176.088 176.600 -0.098 0.000 0.932 211 K CA 0.182 56.421 56.287 -0.079 0.000 0.794 211 K CB 1.974 34.483 32.500 0.014 0.000 1.241 211 K HN 0.226 nan 8.250 nan 0.000 0.428 212 G N 2.005 110.718 108.800 -0.145 0.000 2.760 212 G HA2 -0.246 3.715 3.960 0.002 0.000 0.246 212 G HA3 -0.246 3.715 3.960 0.002 0.000 0.246 212 G C -1.746 172.955 174.900 -0.331 0.000 1.359 212 G CA -0.630 44.420 45.100 -0.083 0.000 0.861 212 G HN 0.471 nan 8.290 nan 0.000 0.541 213 Y N 0.146 120.472 120.300 0.043 0.000 2.446 213 Y HA 0.705 5.255 4.550 0.001 0.000 0.345 213 Y C 0.652 176.555 175.900 0.005 0.000 0.984 213 Y CA -0.702 57.406 58.100 0.013 0.000 1.058 213 Y CB 2.456 40.893 38.460 -0.039 0.000 1.220 213 Y HN 0.524 nan 8.280 nan 0.000 0.455 214 K N 2.567 123.063 120.400 0.160 0.000 2.426 214 K HA 0.391 4.712 4.320 0.002 0.000 0.254 214 K C -0.789 175.879 176.600 0.112 0.000 0.936 214 K CA -0.997 55.388 56.287 0.163 0.000 0.801 214 K CB 2.225 34.890 32.500 0.276 0.000 1.139 214 K HN 0.556 nan 8.250 nan 0.000 0.424 215 R N 3.047 123.593 120.500 0.077 0.000 2.267 215 R HA 0.237 4.578 4.340 0.002 0.000 0.319 215 R C -1.170 175.228 176.300 0.163 0.000 1.067 215 R CA -0.244 55.894 56.100 0.064 0.000 0.936 215 R CB 0.320 30.656 30.300 0.059 0.000 1.006 215 R HN 0.658 nan 8.270 nan 0.000 0.452 216 C N 6.916 126.292 119.300 0.127 0.000 2.319 216 C HA 0.508 4.969 4.460 0.002 0.000 0.323 216 C C 0.046 175.119 174.990 0.138 0.000 1.277 216 C CA -0.803 58.284 59.018 0.114 0.000 1.517 216 C CB 0.114 27.846 27.740 -0.012 0.000 2.206 216 C HN 0.725 nan 8.230 nan 0.000 0.486 217 I N 4.376 125.071 120.570 0.207 0.000 2.362 217 I HA 0.444 4.615 4.170 0.002 0.000 0.289 217 I C -0.739 175.370 176.117 -0.012 0.000 0.994 217 I CA -0.310 61.041 61.300 0.085 0.000 1.158 217 I CB 1.104 39.173 38.000 0.114 0.000 1.315 217 I HN 0.320 nan 8.210 nan 0.000 0.451 218 L N 6.806 127.955 121.223 -0.124 0.000 2.342 218 L HA 0.603 4.944 4.340 0.002 0.000 0.271 218 L C -0.941 175.804 176.870 -0.208 0.000 1.008 218 L CA -0.242 54.617 54.840 0.031 0.000 0.818 218 L CB 1.515 43.721 42.059 0.244 0.000 1.296 218 L HN 0.268 nan 8.230 nan 0.000 0.427 219 F N 2.378 122.564 119.950 0.393 0.000 2.539 219 F HA 0.568 5.097 4.527 0.002 0.000 0.318 219 F C -2.163 173.655 175.800 0.030 0.000 1.135 219 F CA -2.132 55.984 58.000 0.194 0.000 0.915 219 F CB 1.580 40.566 39.000 -0.024 0.000 1.176 219 F HN 0.278 nan 8.300 nan 0.000 0.440 220 P HA 0.139 nan 4.420 nan 0.000 0.270 220 P C -2.225 174.802 177.300 -0.454 0.000 1.223 220 P CA -1.326 61.032 63.100 -1.236 0.000 0.785 220 P CB 0.475 31.555 31.700 -1.035 0.000 0.923 221 P HA -0.194 nan 4.420 nan 0.000 0.217 221 P C 0.817 178.104 177.300 -0.021 0.000 1.148 221 P CA 1.621 64.628 63.100 -0.156 0.000 0.828 221 P CB -0.327 31.251 31.700 -0.204 0.000 0.783 222 D N -0.959 119.380 120.400 -0.102 0.000 2.371 222 D HA -0.134 4.507 4.640 0.002 0.000 0.234 222 D C 1.065 177.354 176.300 -0.019 0.000 1.049 222 D CA 0.613 54.583 54.000 -0.050 0.000 0.907 222 D CB -0.869 39.891 40.800 -0.066 0.000 0.891 222 D HN 0.249 nan 8.370 nan 0.000 0.531 223 Q N -0.952 118.847 119.800 -0.001 0.000 2.204 223 Q HA 0.136 4.477 4.340 0.002 0.000 0.209 223 Q C 0.637 176.572 176.000 -0.110 0.000 0.861 223 Q CA -0.545 55.203 55.803 -0.092 0.000 0.971 223 Q CB -0.078 28.554 28.738 -0.177 0.000 1.095 223 Q HN 0.227 nan 8.270 nan 0.000 0.486 224 F N 2.106 122.022 119.950 -0.056 0.000 2.087 224 F HA -0.286 4.242 4.527 0.002 0.000 0.299 224 F C 1.835 177.493 175.800 -0.236 0.000 1.100 224 F CA 1.801 59.796 58.000 -0.008 0.000 1.226 224 F CB 0.306 39.315 39.000 0.015 0.000 0.983 224 F HN 0.144 nan 8.300 nan 0.000 0.479 225 E N -1.112 119.102 120.200 0.023 0.000 2.265 225 E HA -0.215 4.136 4.350 0.002 0.000 0.196 225 E C 2.098 178.363 176.600 -0.559 0.000 0.996 225 E CA 1.163 57.438 56.400 -0.207 0.000 0.832 225 E CB -0.400 29.248 29.700 -0.086 0.000 0.756 225 E HN 0.455 nan 8.360 nan 0.000 0.491 226 C N -0.343 118.690 119.300 -0.446 0.000 2.780 226 C HA 0.187 4.648 4.460 0.002 0.000 0.267 226 C C 2.086 176.877 174.990 -0.333 0.000 1.266 226 C CA -0.119 58.688 59.018 -0.351 0.000 1.709 226 C CB -0.312 27.237 27.740 -0.320 0.000 1.975 226 C HN 0.320 nan 8.230 nan 0.000 0.582 227 L N -1.966 118.871 121.223 -0.644 0.000 2.701 227 L HA 0.255 4.596 4.340 0.002 0.000 0.238 227 L C -0.249 176.338 176.870 -0.471 0.000 1.106 227 L CA -0.009 54.426 54.840 -0.675 0.000 0.898 227 L CB 0.041 41.192 42.059 -1.512 0.000 1.188 227 L HN 0.229 nan 8.230 nan 0.000 0.508 228 Y N -0.006 119.984 120.300 -0.517 0.000 2.971 228 Y HA -0.169 4.382 4.550 0.002 0.000 0.174 228 Y C -2.111 173.563 175.900 -0.377 0.000 1.576 228 Y CA -1.087 56.762 58.100 -0.418 0.000 0.872 228 Y CB -1.790 36.416 38.460 -0.422 0.000 1.396 228 Y HN 0.150 nan 8.280 nan 0.000 0.377 229 P HA 0.036 nan 4.420 nan 0.000 0.271 229 P C 0.040 177.353 177.300 0.021 0.000 1.218 229 P CA -0.025 63.122 63.100 0.079 0.000 0.780 229 P CB 0.675 32.505 31.700 0.217 0.000 0.901 230 Y N 2.194 122.469 120.300 -0.041 0.000 2.546 230 Y HA 0.035 4.586 4.550 0.002 0.000 0.351 230 Y C -1.171 174.711 175.900 -0.031 0.000 1.266 230 Y CA -0.911 57.111 58.100 -0.131 0.000 1.487 230 Y CB -1.404 36.868 38.460 -0.313 0.000 1.365 230 Y HN 0.352 nan 8.280 nan 0.000 0.642 231 P HA -0.064 nan 4.420 nan 0.000 0.266 231 P C 0.677 178.068 177.300 0.151 0.000 1.195 231 P CA 0.198 63.413 63.100 0.191 0.000 0.768 231 P CB 0.591 32.448 31.700 0.263 0.000 0.838 232 V N 2.474 122.456 119.914 0.114 0.000 2.380 232 V HA -0.279 3.842 4.120 0.002 0.000 0.251 232 V C 1.547 177.588 176.094 -0.089 0.000 1.063 232 V CA 2.113 64.399 62.300 -0.023 0.000 1.055 232 V CB -1.437 30.309 31.823 -0.129 0.000 0.657 232 V HN 0.675 nan 8.190 nan 0.000 0.455 233 H N -2.717 116.446 119.070 0.155 0.000 2.547 233 H HA 0.101 4.659 4.556 0.002 0.000 0.266 233 H C 1.142 176.524 175.328 0.090 0.000 0.988 233 H CA 0.118 56.274 56.048 0.181 0.000 1.147 233 H CB -0.111 29.826 29.762 0.291 0.000 1.365 233 H HN 0.445 nan 8.280 nan 0.000 0.589 234 H N 0.978 119.920 119.070 -0.213 0.000 2.551 234 H HA 0.019 4.576 4.556 0.002 0.000 0.358 234 H C -1.719 173.272 175.328 -0.562 0.000 1.151 234 H CA -2.052 53.491 56.048 -0.842 0.000 1.374 234 H CB 1.643 30.867 29.762 -0.898 0.000 1.473 234 H HN 0.026 nan 8.280 nan 0.000 0.574 235 P HA -0.085 nan 4.420 nan 0.000 0.223 235 P C 0.597 177.609 177.300 -0.480 0.000 1.144 235 P CA 1.079 63.808 63.100 -0.619 0.000 0.783 235 P CB 0.152 31.353 31.700 -0.832 0.000 0.771 236 C N -1.352 117.692 119.300 -0.426 0.000 2.688 236 C HA 0.200 4.661 4.460 0.002 0.000 0.297 236 C C 0.829 175.699 174.990 -0.200 0.000 1.308 236 C CA -0.965 57.774 59.018 -0.465 0.000 1.726 236 C CB -2.125 24.928 27.740 -1.144 0.000 1.982 236 C HN 0.222 nan 8.230 nan 0.000 0.604 237 D N 1.202 121.533 120.400 -0.115 0.000 2.658 237 D HA -0.084 4.557 4.640 0.002 0.000 0.230 237 D C 1.097 177.334 176.300 -0.105 0.000 1.118 237 D CA 1.280 55.251 54.000 -0.049 0.000 0.848 237 D CB 0.339 41.103 40.800 -0.059 0.000 1.160 237 D HN 0.502 nan 8.370 nan 0.000 0.497 238 R N 0.142 120.546 120.500 -0.160 0.000 3.653 238 R HA -0.164 4.177 4.340 0.002 0.000 0.485 238 R C -0.227 175.944 176.300 -0.215 0.000 0.840 238 R CA 0.842 56.626 56.100 -0.527 0.000 1.409 238 R CB -1.189 28.645 30.300 -0.776 0.000 2.089 238 R HN 0.561 nan 8.270 nan 0.000 0.482 239 Q N 0.863 120.716 119.800 0.087 0.000 2.222 239 Q HA 0.414 4.755 4.340 0.002 0.000 0.252 239 Q C 0.132 176.381 176.000 0.415 0.000 0.926 239 Q CA -0.250 55.717 55.803 0.273 0.000 0.899 239 Q CB 1.776 30.642 28.738 0.212 0.000 1.250 239 Q HN 0.080 nan 8.270 nan 0.000 0.441 240 S N 0.892 116.831 115.700 0.397 0.000 2.576 240 S HA 0.036 4.507 4.470 0.002 0.000 0.276 240 S C 0.640 175.180 174.600 -0.100 0.000 1.339 240 S CA -0.040 58.217 58.200 0.095 0.000 1.039 240 S CB 0.569 63.718 63.200 -0.085 0.000 0.902 240 S HN 0.524 nan 8.310 nan 0.000 0.516 241 Q N 1.714 121.233 119.800 -0.468 0.000 2.425 241 Q HA 0.165 4.506 4.340 0.002 0.000 0.204 241 Q C -0.205 175.399 176.000 -0.660 0.000 0.933 241 Q CA 0.077 55.441 55.803 -0.732 0.000 0.939 241 Q CB 0.329 28.478 28.738 -0.983 0.000 1.044 241 Q HN 0.528 nan 8.270 nan 0.000 0.513 242 V N 2.202 121.716 119.914 -0.666 0.000 2.530 242 V HA 0.013 4.134 4.120 0.002 0.000 0.282 242 V C 0.041 175.999 176.094 -0.226 0.000 1.048 242 V CA -0.555 61.351 62.300 -0.658 0.000 0.997 242 V CB 1.190 32.480 31.823 -0.887 0.000 0.987 242 V HN 0.103 nan 8.190 nan 0.000 0.477 243 D N 4.142 124.461 120.400 -0.135 0.000 2.359 243 D HA 0.100 4.742 4.640 0.002 0.000 0.250 243 D C 0.772 177.140 176.300 0.113 0.000 1.264 243 D CA -0.194 53.821 54.000 0.025 0.000 0.911 243 D CB 0.432 41.250 40.800 0.030 0.000 1.056 243 D HN 0.345 nan 8.370 nan 0.000 0.499 244 F N 1.798 121.697 119.950 -0.084 0.000 2.236 244 F HA -0.155 4.373 4.527 0.002 0.000 0.302 244 F C 1.959 177.907 175.800 0.246 0.000 1.073 244 F CA 0.795 58.821 58.000 0.044 0.000 1.336 244 F CB -0.216 38.795 39.000 0.018 0.000 1.040 244 F HN 0.401 nan 8.300 nan 0.000 0.507 245 D N -0.978 119.684 120.400 0.437 0.000 2.224 245 D HA -0.087 4.554 4.640 0.002 0.000 0.205 245 D C 0.579 177.005 176.300 0.210 0.000 0.965 245 D CA 0.986 55.208 54.000 0.371 0.000 0.852 245 D CB -0.145 40.863 40.800 0.347 0.000 0.947 245 D HN 0.154 nan 8.370 nan 0.000 0.494 246 N N 0.102 118.876 118.700 0.123 0.000 2.751 246 N HA 0.155 4.896 4.740 0.002 0.000 0.234 246 N C -2.917 172.548 175.510 -0.075 0.000 1.403 246 N CA -1.326 51.744 53.050 0.034 0.000 0.747 246 N CB 1.088 39.596 38.487 0.035 0.000 1.326 246 N HN -0.246 nan 8.380 nan 0.000 0.532 247 P HA 0.145 nan 4.420 nan 0.000 0.271 247 P C -0.691 176.261 177.300 -0.581 0.000 1.220 247 P CA 0.051 62.892 63.100 -0.431 0.000 0.768 247 P CB 0.689 32.073 31.700 -0.527 0.000 0.848 248 D N 2.633 122.824 120.400 -0.347 0.000 2.479 248 D HA 0.070 4.711 4.640 0.002 0.000 0.218 248 D C 0.226 176.369 176.300 -0.260 0.000 1.131 248 D CA -0.465 53.368 54.000 -0.279 0.000 0.916 248 D CB 0.092 40.781 40.800 -0.186 0.000 1.022 248 D HN 0.205 nan 8.370 nan 0.000 0.515 249 Y N 1.561 121.858 120.300 -0.005 0.000 2.574 249 Y HA -0.046 4.505 4.550 0.002 0.000 0.294 249 Y C 2.031 177.878 175.900 -0.088 0.000 1.142 249 Y CA 0.519 58.620 58.100 0.002 0.000 1.314 249 Y CB -0.061 38.425 38.460 0.043 0.000 0.991 249 Y HN 0.445 nan 8.280 nan 0.000 0.555 250 E N 0.060 120.233 120.200 -0.044 0.000 2.046 250 E HA -0.140 4.211 4.350 0.002 0.000 0.190 250 E C 2.107 178.546 176.600 -0.268 0.000 0.982 250 E CA 0.891 57.224 56.400 -0.113 0.000 0.800 250 E CB -0.121 29.510 29.700 -0.116 0.000 0.756 250 E HN 0.475 nan 8.360 nan 0.000 0.449 251 R N -0.117 120.046 120.500 -0.562 0.000 2.119 251 R HA 0.006 4.347 4.340 0.002 0.000 0.222 251 R C 0.269 175.980 176.300 -0.981 0.000 1.088 251 R CA 0.686 56.222 56.100 -0.940 0.000 0.984 251 R CB 0.195 29.498 30.300 -1.662 0.000 0.884 251 R HN 0.072 nan 8.270 nan 0.000 0.447 252 F N 0.510 120.226 119.950 -0.391 0.000 2.564 252 F HA 0.324 4.852 4.527 0.002 0.000 0.329 252 F C -1.796 173.931 175.800 -0.122 0.000 1.458 252 F CA -2.974 54.583 58.000 -0.738 0.000 1.117 252 F CB 1.159 39.650 39.000 -0.848 0.000 1.383 252 F HN -0.172 nan 8.300 nan 0.000 0.571 253 P HA -0.171 nan 4.420 nan 0.000 0.218 253 P C 0.620 178.090 177.300 0.283 0.000 1.148 253 P CA 1.530 64.764 63.100 0.224 0.000 0.822 253 P CB 0.292 32.073 31.700 0.135 0.000 0.784 254 N N -1.293 117.647 118.700 0.400 0.000 2.521 254 N HA -0.041 4.700 4.740 0.002 0.000 0.188 254 N C 1.153 176.793 175.510 0.215 0.000 1.146 254 N CA -0.012 53.186 53.050 0.246 0.000 0.893 254 N CB -0.802 37.770 38.487 0.143 0.000 0.975 254 N HN 0.027 nan 8.380 nan 0.000 0.451 255 F N 1.548 121.636 119.950 0.230 0.000 2.546 255 F HA -0.043 4.485 4.527 0.002 0.000 0.298 255 F C 1.625 177.466 175.800 0.068 0.000 1.120 255 F CA 1.039 59.093 58.000 0.091 0.000 1.456 255 F CB 0.036 39.112 39.000 0.127 0.000 1.088 255 F HN 0.091 nan 8.300 nan 0.000 0.572 256 Q N -0.540 119.282 119.800 0.038 0.000 2.482 256 Q HA -0.033 4.308 4.340 0.002 0.000 0.209 256 Q C 0.590 176.482 176.000 -0.180 0.000 0.961 256 Q CA 0.794 56.496 55.803 -0.168 0.000 0.945 256 Q CB -0.190 28.385 28.738 -0.272 0.000 1.012 256 Q HN 0.547 nan 8.270 nan 0.000 0.515 257 N N -1.211 117.379 118.700 -0.183 0.000 2.171 257 N HA 0.079 4.820 4.740 0.002 0.000 0.212 257 N C -0.483 174.895 175.510 -0.221 0.000 1.184 257 N CA -0.187 52.767 53.050 -0.160 0.000 0.888 257 N CB 1.428 39.853 38.487 -0.102 0.000 1.038 257 N HN -0.075 nan 8.380 nan 0.000 0.517 258 V N 1.480 121.159 119.914 -0.392 0.000 2.843 258 V HA 0.211 4.332 4.120 0.002 0.000 0.305 258 V C -0.407 175.524 176.094 -0.271 0.000 1.065 258 V CA 0.246 62.263 62.300 -0.471 0.000 1.116 258 V CB 0.988 32.230 31.823 -0.970 0.000 0.968 258 V HN -0.137 nan 8.190 nan 0.000 0.487 259 V N 6.151 126.002 119.914 -0.105 0.000 2.612 259 V HA 0.664 4.785 4.120 0.002 0.000 0.301 259 V C 0.406 176.502 176.094 0.003 0.000 1.059 259 V CA 0.024 62.308 62.300 -0.026 0.000 0.886 259 V CB 1.413 33.192 31.823 -0.073 0.000 1.007 259 V HN 1.073 nan 8.190 nan 0.000 0.426 260 G N 2.498 111.242 108.800 -0.095 0.000 2.488 260 G HA2 0.639 4.601 3.960 0.002 0.000 0.318 260 G HA3 0.639 4.601 3.960 0.002 0.000 0.318 260 G C -1.650 173.058 174.900 -0.319 0.000 1.188 260 G CA -0.464 44.390 45.100 -0.409 0.000 0.944 260 G HN 0.500 nan 8.290 nan 0.000 0.495 261 Y N 0.002 120.216 120.300 -0.144 0.000 2.335 261 Y HA 0.431 4.982 4.550 0.002 0.000 0.338 261 Y C 0.572 176.455 175.900 -0.027 0.000 0.977 261 Y CA -0.650 57.447 58.100 -0.006 0.000 1.114 261 Y CB 1.858 40.364 38.460 0.078 0.000 1.182 261 Y HN 0.737 nan 8.280 nan 0.000 0.463 262 E N 1.164 121.449 120.200 0.142 0.000 2.410 262 E HA 0.853 5.204 4.350 0.002 0.000 0.269 262 E C -1.423 175.250 176.600 0.121 0.000 0.937 262 E CA -0.945 55.524 56.400 0.116 0.000 0.793 262 E CB 2.848 32.617 29.700 0.116 0.000 1.314 262 E HN 0.491 nan 8.360 nan 0.000 0.447 263 T N -0.066 114.550 114.554 0.104 0.000 2.831 263 T HA 0.303 4.654 4.350 0.002 0.000 0.333 263 T C -2.060 172.680 174.700 0.066 0.000 1.684 263 T CA -0.564 61.599 62.100 0.106 0.000 1.049 263 T CB 1.595 70.530 68.868 0.111 0.000 1.518 263 T HN 0.326 nan 8.240 nan 0.000 0.491 264 V N 3.735 123.691 119.914 0.069 0.000 2.378 264 V HA 0.603 4.724 4.120 0.002 0.000 0.288 264 V C 0.231 176.418 176.094 0.155 0.000 1.016 264 V CA -0.625 61.668 62.300 -0.011 0.000 0.840 264 V CB 1.328 32.914 31.823 -0.395 0.000 0.994 264 V HN 0.785 nan 8.190 nan 0.000 0.431 265 V N 2.895 122.911 119.914 0.170 0.000 2.539 265 V HA 1.045 5.166 4.120 0.002 0.000 0.292 265 V C 0.471 176.648 176.094 0.138 0.000 1.045 265 V CA -0.009 62.404 62.300 0.187 0.000 0.945 265 V CB 1.187 33.134 31.823 0.208 0.000 0.993 265 V HN 0.827 nan 8.190 nan 0.000 0.464 266 G N 2.601 111.436 108.800 0.059 0.000 3.042 266 G HA2 0.742 4.703 3.960 0.002 0.000 0.278 266 G HA3 0.742 4.703 3.960 0.002 0.000 0.278 266 G C -3.216 171.544 174.900 -0.234 0.000 1.371 266 G CA -2.081 42.841 45.100 -0.296 0.000 1.009 266 G HN 0.638 nan 8.290 nan 0.000 0.523 267 P HA 0.216 nan 4.420 nan 0.000 0.261 267 P C 0.897 178.112 177.300 -0.141 0.000 1.183 267 P CA 1.798 64.770 63.100 -0.214 0.000 0.761 267 P CB 0.925 32.509 31.700 -0.193 0.000 0.785 268 G N 2.310 111.018 108.800 -0.153 0.000 2.254 268 G HA2 -0.175 3.786 3.960 0.002 0.000 0.225 268 G HA3 -0.175 3.786 3.960 0.002 0.000 0.225 268 G C -0.044 174.775 174.900 -0.135 0.000 1.003 268 G CA -0.337 44.680 45.100 -0.139 0.000 0.622 268 G HN 0.495 nan 8.290 nan 0.000 0.507 269 D N 0.236 120.583 120.400 -0.089 0.000 2.313 269 D HA 0.567 5.208 4.640 0.002 0.000 0.247 269 D C 0.102 176.376 176.300 -0.043 0.000 1.094 269 D CA 0.053 54.025 54.000 -0.048 0.000 0.925 269 D CB 2.088 42.907 40.800 0.032 0.000 1.188 269 D HN 0.217 nan 8.370 nan 0.000 0.430 270 V N 2.188 122.094 119.914 -0.014 0.000 2.525 270 V HA 0.184 4.306 4.120 0.002 0.000 0.299 270 V C -0.613 175.604 176.094 0.205 0.000 1.034 270 V CA -0.871 61.467 62.300 0.063 0.000 0.863 270 V CB 1.902 33.675 31.823 -0.083 0.000 0.999 270 V HN 0.289 nan 8.190 nan 0.000 0.423 271 L N 5.956 127.379 121.223 0.335 0.000 2.275 271 L HA 0.520 4.861 4.340 0.002 0.000 0.288 271 L C -0.825 176.261 176.870 0.360 0.000 1.046 271 L CA -0.314 54.701 54.840 0.291 0.000 0.805 271 L CB 0.953 43.148 42.059 0.226 0.000 1.193 271 L HN 0.658 nan 8.230 nan 0.000 0.426 272 Y N 6.597 126.989 120.300 0.153 0.000 2.452 272 Y HA 0.454 5.005 4.550 0.002 0.000 0.348 272 Y C -0.457 175.327 175.900 -0.192 0.000 0.985 272 Y CA -1.167 56.934 58.100 0.002 0.000 1.214 272 Y CB 0.209 38.682 38.460 0.022 0.000 1.136 272 Y HN 0.527 nan 8.280 nan 0.000 0.523 273 I N 10.436 130.727 120.570 -0.464 0.000 2.310 273 I HA 0.264 4.436 4.170 0.002 0.000 0.287 273 I C -2.283 173.312 176.117 -0.870 0.000 1.073 273 I CA -2.075 58.828 61.300 -0.663 0.000 1.216 273 I CB 0.723 38.419 38.000 -0.508 0.000 1.415 273 I HN 0.477 nan 8.210 nan 0.000 0.480 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C 0.001 177.081 177.300 -0.366 0.000 1.216 274 P CA -0.468 62.044 63.100 -0.980 0.000 0.776 274 P CB 0.639 31.689 31.700 -1.084 0.000 0.881 275 M N 3.695 123.134 119.600 -0.269 0.000 2.240 275 M HA -0.131 4.350 4.480 0.002 0.000 0.346 275 M C -0.018 176.305 176.300 0.038 0.000 1.236 275 M CA 1.029 56.193 55.300 -0.226 0.000 0.986 275 M CB -0.541 31.900 32.600 -0.265 0.000 1.786 275 M HN 0.476 nan 8.290 nan 0.000 0.457 276 Y N 0.004 120.272 120.300 -0.053 0.000 4.779 276 Y HA -0.280 4.271 4.550 0.002 0.000 0.284 276 Y C -0.593 175.226 175.900 -0.135 0.000 0.973 276 Y CA 1.245 59.258 58.100 -0.145 0.000 1.792 276 Y CB -1.955 36.412 38.460 -0.155 0.000 1.120 276 Y HN 0.714 nan 8.280 nan 0.000 0.450 277 W N 1.218 122.469 121.300 -0.082 0.000 2.266 277 W HA 0.383 5.045 4.660 0.003 0.000 0.317 277 W C 0.191 176.764 176.519 0.090 0.000 1.310 277 W CA -0.515 56.835 57.345 0.007 0.000 1.207 277 W CB 0.074 29.507 29.460 -0.045 0.000 1.199 277 W HN -0.018 nan 8.180 nan 0.000 0.544 278 W N 5.008 126.477 121.300 0.281 0.000 2.181 278 W HA 0.172 4.833 4.660 0.002 0.000 0.335 278 W C 0.748 177.428 176.519 0.269 0.000 1.310 278 W CA 0.278 57.758 57.345 0.224 0.000 1.226 278 W CB 0.201 29.831 29.460 0.283 0.000 1.155 278 W HN 0.242 nan 8.180 nan 0.000 0.565 279 H N 0.600 119.783 119.070 0.189 0.000 2.894 279 H HA 0.370 4.927 4.556 0.002 0.000 0.367 279 H C -1.791 173.608 175.328 0.118 0.000 1.144 279 H CA -1.029 55.080 56.048 0.101 0.000 1.180 279 H CB 1.441 31.154 29.762 -0.082 0.000 1.758 279 H HN 0.695 nan 8.280 nan 0.000 0.541 280 H N 2.896 122.081 119.070 0.192 0.000 2.547 280 H HA 0.634 5.191 4.556 0.002 0.000 0.342 280 H C -1.342 174.092 175.328 0.177 0.000 1.048 280 H CA -0.648 55.488 56.048 0.146 0.000 1.204 280 H CB 1.037 30.883 29.762 0.141 0.000 1.493 280 H HN 0.566 nan 8.280 nan 0.000 0.511 281 I N 5.325 125.864 120.570 -0.052 0.000 2.499 281 I HA 0.231 4.403 4.170 0.002 0.000 0.288 281 I C -1.095 175.056 176.117 0.057 0.000 1.048 281 I CA -0.585 60.772 61.300 0.095 0.000 1.062 281 I CB 1.893 39.997 38.000 0.173 0.000 1.238 281 I HN 0.720 nan 8.210 nan 0.000 0.426 282 E N 4.417 124.714 120.200 0.162 0.000 2.272 282 E HA 0.519 4.870 4.350 0.002 0.000 0.269 282 E C -1.428 175.268 176.600 0.160 0.000 0.877 282 E CA -0.829 55.678 56.400 0.177 0.000 0.755 282 E CB 2.013 31.878 29.700 0.274 0.000 1.192 282 E HN 0.309 nan 8.360 nan 0.000 0.422 283 S N 3.526 119.301 115.700 0.126 0.000 2.489 283 S HA 0.231 4.702 4.470 0.002 0.000 0.277 283 S C 0.507 175.158 174.600 0.084 0.000 1.230 283 S CA -0.708 57.546 58.200 0.090 0.000 1.053 283 S CB 0.204 63.419 63.200 0.024 0.000 0.955 283 S HN 0.381 nan 8.310 nan 0.000 0.488 284 L N 3.891 125.160 121.223 0.076 0.000 2.514 284 L HA 0.069 4.411 4.340 0.002 0.000 0.280 284 L C 0.252 177.159 176.870 0.062 0.000 1.223 284 L CA -0.081 54.791 54.840 0.053 0.000 0.864 284 L CB -0.130 41.947 42.059 0.030 0.000 1.118 284 L HN 0.491 nan 8.230 nan 0.000 0.494 285 L N 4.524 125.776 121.223 0.049 0.000 2.499 285 L HA 0.005 4.347 4.340 0.002 0.000 0.273 285 L C 0.907 177.808 176.870 0.052 0.000 1.195 285 L CA 0.062 54.927 54.840 0.043 0.000 0.882 285 L CB -0.128 41.946 42.059 0.024 0.000 1.133 285 L HN 0.725 nan 8.230 nan 0.000 0.483 286 N N 2.498 121.228 118.700 0.050 0.000 2.725 286 N HA -0.168 4.574 4.740 0.002 0.000 0.249 286 N C 0.756 176.307 175.510 0.069 0.000 1.103 286 N CA 0.972 54.053 53.050 0.052 0.000 0.707 286 N CB -1.002 37.511 38.487 0.044 0.000 1.043 286 N HN 0.987 nan 8.380 nan 0.000 0.553 287 G N -0.801 108.048 108.800 0.082 0.000 3.192 287 G HA2 0.491 4.452 3.960 0.002 0.000 0.239 287 G HA3 0.491 4.452 3.960 0.002 0.000 0.239 287 G C 0.890 175.859 174.900 0.115 0.000 1.084 287 G CA 0.950 46.120 45.100 0.117 0.000 0.784 287 G HN 0.788 nan 8.290 nan 0.000 0.540 288 G N 0.282 109.130 108.800 0.080 0.000 2.760 288 G HA2 -0.087 3.874 3.960 0.002 0.000 0.246 288 G HA3 -0.087 3.874 3.960 0.002 0.000 0.246 288 G C 0.259 175.195 174.900 0.059 0.000 1.359 288 G CA -0.334 44.805 45.100 0.066 0.000 0.861 288 G HN 1.169 nan 8.290 nan 0.000 0.541 289 I N -1.291 119.309 120.570 0.049 0.000 2.882 289 I HA 0.694 4.865 4.170 0.002 0.000 0.286 289 I C 0.817 176.963 176.117 0.048 0.000 1.139 289 I CA 0.187 61.511 61.300 0.041 0.000 1.379 289 I CB 1.188 39.220 38.000 0.054 0.000 1.410 289 I HN 1.084 nan 8.210 nan 0.000 0.594 290 T N 3.387 117.961 114.554 0.033 0.000 2.908 290 T HA 0.758 5.109 4.350 0.002 0.000 0.290 290 T C -0.490 174.245 174.700 0.059 0.000 1.034 290 T CA -0.751 61.370 62.100 0.035 0.000 1.010 290 T CB 1.827 70.712 68.868 0.029 0.000 1.068 290 T HN 0.573 nan 8.240 nan 0.000 0.481 291 I N 1.325 121.923 120.570 0.048 0.000 2.582 291 I HA 0.580 4.751 4.170 0.002 0.000 0.292 291 I C -0.562 175.555 176.117 -0.001 0.000 1.066 291 I CA -0.725 60.624 61.300 0.082 0.000 1.053 291 I CB 2.706 40.796 38.000 0.150 0.000 1.241 291 I HN 0.763 nan 8.210 nan 0.000 0.421 292 T N 4.151 118.699 114.554 -0.010 0.000 2.894 292 T HA 0.556 4.907 4.350 0.002 0.000 0.309 292 T C -1.080 173.557 174.700 -0.106 0.000 1.208 292 T CA -0.558 61.438 62.100 -0.173 0.000 1.016 292 T CB 2.691 71.324 68.868 -0.390 0.000 1.192 292 T HN 0.187 nan 8.240 nan 0.000 0.491 293 V N 3.584 123.400 119.914 -0.163 0.000 2.525 293 V HA 0.541 4.662 4.120 0.002 0.000 0.299 293 V C -0.571 175.492 176.094 -0.052 0.000 1.034 293 V CA -1.013 61.243 62.300 -0.074 0.000 0.863 293 V CB 1.792 33.602 31.823 -0.021 0.000 0.999 293 V HN 0.983 nan 8.190 nan 0.000 0.423 294 N N 3.398 122.075 118.700 -0.040 0.000 2.477 294 N HA 0.603 5.344 4.740 0.002 0.000 0.284 294 N C -1.385 174.187 175.510 0.104 0.000 1.182 294 N CA -0.664 52.484 53.050 0.162 0.000 0.949 294 N CB 1.383 39.986 38.487 0.194 0.000 1.204 294 N HN 0.303 nan 8.380 nan 0.000 0.526 295 F N -0.097 120.045 119.950 0.320 0.000 2.577 295 F HA 0.364 4.892 4.527 0.002 0.000 0.344 295 F C -1.093 175.019 175.800 0.520 0.000 1.145 295 F CA -0.550 57.688 58.000 0.396 0.000 0.996 295 F CB 0.965 40.319 39.000 0.590 0.000 1.248 295 F HN 0.349 nan 8.300 nan 0.000 0.447 296 W N 4.284 125.647 121.300 0.104 0.000 2.376 296 W HA 0.511 5.172 4.660 0.002 0.000 0.312 296 W C -1.163 175.249 176.519 -0.179 0.000 1.060 296 W CA -1.556 55.798 57.345 0.015 0.000 1.221 296 W CB 0.889 30.331 29.460 -0.031 0.000 1.281 296 W HN 0.315 nan 8.180 nan 0.000 0.456 297 Y N 2.168 122.534 120.300 0.110 0.000 2.429 297 Y HA 0.347 4.898 4.550 0.002 0.000 0.342 297 Y C 0.736 176.540 175.900 -0.160 0.000 1.004 297 Y CA -1.232 56.892 58.100 0.039 0.000 1.075 297 Y CB 1.639 40.148 38.460 0.082 0.000 1.214 297 Y HN 0.121 nan 8.280 nan 0.000 0.455 298 K N 1.266 121.707 120.400 0.069 0.000 2.355 298 K HA 0.263 4.584 4.320 0.002 0.000 0.270 298 K C 0.551 177.107 176.600 -0.073 0.000 1.003 298 K CA -0.110 56.162 56.287 -0.024 0.000 0.957 298 K CB 0.500 33.024 32.500 0.040 0.000 0.939 298 K HN 0.940 nan 8.250 nan 0.000 0.482 299 G N 0.889 109.608 108.800 -0.136 0.000 2.634 299 G HA2 0.354 4.316 3.960 0.002 0.000 0.255 299 G HA3 0.354 4.316 3.960 0.002 0.000 0.255 299 G C -0.225 174.702 174.900 0.046 0.000 1.205 299 G CA -0.435 44.579 45.100 -0.143 0.000 0.884 299 G HN 0.712 nan 8.290 nan 0.000 0.549 300 A N 0.734 123.642 122.820 0.147 0.000 2.346 300 A HA 0.569 4.890 4.320 0.002 0.000 0.255 300 A C -1.340 176.312 177.584 0.114 0.000 1.113 300 A CA -0.571 51.573 52.037 0.179 0.000 0.798 300 A CB -0.320 18.810 19.000 0.218 0.000 1.073 300 A HN 0.643 nan 8.150 nan 0.000 0.502 301 P HA 0.260 nan 4.420 nan 0.000 0.277 301 P C -0.695 176.643 177.300 0.064 0.000 1.240 301 P CA -0.148 62.994 63.100 0.071 0.000 0.798 301 P CB 0.482 32.217 31.700 0.057 0.000 0.979 302 T N 3.965 118.549 114.554 0.050 0.000 2.752 302 T HA 0.261 4.612 4.350 0.002 0.000 0.295 302 T C -1.480 173.229 174.700 0.014 0.000 0.923 302 T CA -0.381 61.738 62.100 0.031 0.000 1.112 302 T CB -0.770 68.110 68.868 0.018 0.000 0.884 302 T HN 0.417 nan 8.240 nan 0.000 0.525 308 Y N 2.256 122.542 120.300 -0.024 0.000 2.335 308 Y HA 0.461 5.012 4.550 0.002 0.000 0.323 308 Y C -1.529 174.359 175.900 -0.020 0.000 1.224 308 Y CA -1.331 56.752 58.100 -0.029 0.000 1.241 308 Y CB 0.425 38.868 38.460 -0.028 0.000 1.235 308 Y HN 0.349 nan 8.280 nan 0.000 0.492 309 P HA 0.176 nan 4.420 nan 0.000 0.282 309 P C -1.053 176.251 177.300 0.007 0.000 1.249 309 P CA -0.478 62.702 63.100 0.133 0.000 0.806 309 P CB 1.127 32.870 31.700 0.072 0.000 0.984 310 L N 1.394 122.610 121.223 -0.011 0.000 2.461 310 L HA 0.304 4.645 4.340 0.002 0.000 0.272 310 L C 1.250 178.038 176.870 -0.135 0.000 1.197 310 L CA 0.510 55.263 54.840 -0.146 0.000 0.836 310 L CB -0.604 41.369 42.059 -0.144 0.000 1.105 310 L HN 0.588 nan 8.230 nan 0.000 0.477 311 K N 2.472 122.753 120.400 -0.199 0.000 2.154 311 K HA 0.599 4.920 4.320 0.002 0.000 0.264 311 K C 1.253 177.716 176.600 -0.228 0.000 1.008 311 K CA 0.184 56.377 56.287 -0.158 0.000 0.937 311 K CB -0.119 32.335 32.500 -0.077 0.000 1.002 311 K HN 0.836 nan 8.250 nan 0.000 0.469 312 A N 0.995 123.737 122.820 -0.130 0.000 1.915 312 A HA -0.276 4.045 4.320 0.002 0.000 0.220 312 A C 2.027 179.451 177.584 -0.267 0.000 1.198 312 A CA 2.496 54.436 52.037 -0.163 0.000 0.647 312 A CB -1.024 17.915 19.000 -0.103 0.000 0.825 312 A HN 1.123 nan 8.150 nan 0.000 0.456 313 H N -1.047 117.842 119.070 -0.303 0.000 2.495 313 H HA -0.002 4.556 4.556 0.002 0.000 0.287 313 H C 1.706 176.666 175.328 -0.613 0.000 1.033 313 H CA 1.347 57.061 56.048 -0.556 0.000 1.307 313 H CB -0.494 28.938 29.762 -0.549 0.000 1.401 313 H HN 0.679 nan 8.280 nan 0.000 0.555 314 Q N 1.211 120.448 119.800 -0.939 0.000 2.083 314 Q HA -0.043 4.299 4.340 0.002 0.000 0.198 314 Q C 2.268 178.011 176.000 -0.428 0.000 0.969 314 Q CA 1.046 56.449 55.803 -0.668 0.000 0.838 314 Q CB 0.157 28.560 28.738 -0.558 0.000 0.900 314 Q HN 0.461 nan 8.270 nan 0.000 0.436 315 K N 0.199 120.376 120.400 -0.372 0.000 2.063 315 K HA -0.145 4.177 4.320 0.002 0.000 0.208 315 K C 2.098 178.485 176.600 -0.355 0.000 1.048 315 K CA 1.431 57.535 56.287 -0.305 0.000 0.928 315 K CB -0.174 32.163 32.500 -0.272 0.000 0.713 315 K HN 0.027 nan 8.250 nan 0.000 0.442 316 V N 1.451 121.111 119.914 -0.423 0.000 2.332 316 V HA -0.294 3.827 4.120 0.002 0.000 0.248 316 V C 2.398 178.334 176.094 -0.262 0.000 1.055 316 V CA 2.065 64.120 62.300 -0.409 0.000 1.038 316 V CB -0.824 30.754 31.823 -0.409 0.000 0.651 316 V HN 0.378 nan 8.190 nan 0.000 0.450 317 A N -0.010 122.619 122.820 -0.318 0.000 1.883 317 A HA -0.222 4.099 4.320 0.002 0.000 0.217 317 A C 2.206 179.730 177.584 -0.099 0.000 1.186 317 A CA 2.178 54.130 52.037 -0.142 0.000 0.624 317 A CB -0.607 18.293 19.000 -0.167 0.000 0.822 317 A HN 0.512 nan 8.150 nan 0.000 0.444 318 I N -0.857 119.622 120.570 -0.152 0.000 2.208 318 I HA -0.326 3.845 4.170 0.002 0.000 0.245 318 I C 2.769 178.834 176.117 -0.087 0.000 1.097 318 I CA 1.708 62.943 61.300 -0.110 0.000 1.363 318 I CB -0.303 37.621 38.000 -0.127 0.000 1.051 318 I HN 0.375 nan 8.210 nan 0.000 0.413 319 M N -0.361 119.163 119.600 -0.127 0.000 2.175 319 M HA -0.178 4.303 4.480 0.002 0.000 0.264 319 M C 2.470 178.764 176.300 -0.009 0.000 1.063 319 M CA 1.643 56.884 55.300 -0.097 0.000 1.119 319 M CB -0.424 32.053 32.600 -0.205 0.000 1.377 319 M HN 0.143 nan 8.290 nan 0.000 0.415 320 R N 0.197 120.706 120.500 0.016 0.000 2.083 320 R HA -0.120 4.221 4.340 0.002 0.000 0.237 320 R C 1.950 178.271 176.300 0.035 0.000 1.137 320 R CA 1.345 57.484 56.100 0.066 0.000 0.951 320 R CB -0.577 29.790 30.300 0.112 0.000 0.851 320 R HN 0.429 nan 8.270 nan 0.000 0.434 321 N N 0.746 119.458 118.700 0.021 0.000 2.120 321 N HA -0.122 4.619 4.740 0.002 0.000 0.188 321 N C 1.787 177.314 175.510 0.029 0.000 1.024 321 N CA 1.034 54.097 53.050 0.022 0.000 0.852 321 N CB -0.152 38.342 38.487 0.010 0.000 1.003 321 N HN 0.132 nan 8.380 nan 0.000 0.424 322 I N 1.813 122.395 120.570 0.019 0.000 2.264 322 I HA -0.191 3.980 4.170 0.002 0.000 0.248 322 I C 1.958 178.115 176.117 0.066 0.000 1.111 322 I CA 1.121 62.439 61.300 0.029 0.000 1.382 322 I CB -1.019 36.985 38.000 0.006 0.000 1.060 322 I HN 0.231 nan 8.210 nan 0.000 0.418 323 E N 0.720 120.967 120.200 0.078 0.000 2.072 323 E HA -0.198 4.153 4.350 0.002 0.000 0.191 323 E C 2.178 178.898 176.600 0.201 0.000 0.985 323 E CA 1.027 57.508 56.400 0.136 0.000 0.801 323 E CB 0.005 29.772 29.700 0.111 0.000 0.750 323 E HN 0.476 nan 8.360 nan 0.000 0.452 324 K N 0.255 120.713 120.400 0.097 0.000 2.057 324 K HA -0.077 4.244 4.320 0.002 0.000 0.206 324 K C 2.168 178.875 176.600 0.178 0.000 1.050 324 K CA 1.197 57.557 56.287 0.122 0.000 0.935 324 K CB -0.075 32.449 32.500 0.040 0.000 0.715 324 K HN 0.097 nan 8.250 nan 0.000 0.439 325 M N 0.349 120.016 119.600 0.112 0.000 2.117 325 M HA -0.181 4.300 4.480 0.002 0.000 0.262 325 M C 1.956 178.309 176.300 0.088 0.000 1.065 325 M CA 1.217 56.569 55.300 0.086 0.000 1.114 325 M CB -0.196 32.438 32.600 0.056 0.000 1.361 325 M HN 0.064 nan 8.290 nan 0.000 0.408 326 L N 0.198 121.482 121.223 0.101 0.000 2.046 326 L HA -0.078 4.263 4.340 0.002 0.000 0.208 326 L C 2.603 179.517 176.870 0.073 0.000 1.077 326 L CA 1.993 56.883 54.840 0.083 0.000 0.747 326 L CB -1.855 40.259 42.059 0.093 0.000 0.896 326 L HN 0.326 nan 8.230 nan 0.000 0.432 327 G N -0.963 107.911 108.800 0.124 0.000 2.514 327 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 327 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 327 G C 1.476 176.372 174.900 -0.006 0.000 1.198 327 G CA 0.699 45.788 45.100 -0.018 0.000 0.780 327 G HN 0.414 nan 8.290 nan 0.000 0.565 328 E N 0.709 120.947 120.200 0.064 0.000 2.072 328 E HA -0.068 4.283 4.350 0.002 0.000 0.191 328 E C 2.975 179.591 176.600 0.026 0.000 0.985 328 E CA 0.972 57.399 56.400 0.045 0.000 0.801 328 E CB -0.319 29.419 29.700 0.064 0.000 0.750 328 E HN 0.397 nan 8.360 nan 0.000 0.452 329 A N 1.256 124.095 122.820 0.032 0.000 1.898 329 A HA -0.091 4.230 4.320 0.002 0.000 0.216 329 A C 2.248 179.840 177.584 0.013 0.000 1.181 329 A CA 0.875 52.926 52.037 0.024 0.000 0.620 329 A CB -0.531 18.486 19.000 0.028 0.000 0.819 329 A HN 0.134 nan 8.150 nan 0.000 0.442 330 L N -1.378 119.850 121.223 0.008 0.000 2.395 330 L HA 0.119 4.460 4.340 0.002 0.000 0.218 330 L C 1.863 178.724 176.870 -0.014 0.000 1.130 330 L CA 0.608 55.446 54.840 -0.002 0.000 0.826 330 L CB -0.354 41.702 42.059 -0.005 0.000 0.941 330 L HN 0.596 nan 8.230 nan 0.000 0.451 331 G N 0.716 109.504 108.800 -0.019 0.000 2.162 331 G HA2 -0.321 3.640 3.960 0.002 0.000 0.260 331 G HA3 -0.321 3.640 3.960 0.002 0.000 0.260 331 G C 0.056 174.928 174.900 -0.047 0.000 0.976 331 G CA 0.411 45.496 45.100 -0.025 0.000 0.655 331 G HN 0.427 nan 8.290 nan 0.000 0.533 332 N N -0.736 117.922 118.700 -0.070 0.000 2.697 332 N HA 0.400 5.141 4.740 0.002 0.000 0.271 332 N C -1.651 173.774 175.510 -0.142 0.000 1.149 332 N CA -1.240 51.751 53.050 -0.098 0.000 0.939 332 N CB 1.719 40.161 38.487 -0.076 0.000 1.534 332 N HN -0.118 nan 8.380 nan 0.000 0.556 333 P HA -0.117 nan 4.420 nan 0.000 0.218 333 P C 0.795 178.010 177.300 -0.142 0.000 1.148 333 P CA 1.191 64.098 63.100 -0.321 0.000 0.822 333 P CB 0.476 31.900 31.700 -0.460 0.000 0.784 334 Q N -0.414 119.286 119.800 -0.167 0.000 2.437 334 Q HA -0.118 4.223 4.340 0.002 0.000 0.210 334 Q C 1.764 177.731 176.000 -0.056 0.000 0.972 334 Q CA 0.755 56.472 55.803 -0.143 0.000 0.903 334 Q CB -0.250 28.357 28.738 -0.219 0.000 0.967 334 Q HN 0.465 nan 8.270 nan 0.000 0.486 335 E N -0.543 119.628 120.200 -0.049 0.000 2.435 335 E HA -0.063 4.288 4.350 0.002 0.000 0.195 335 E C 1.748 178.357 176.600 0.015 0.000 1.029 335 E CA 0.048 56.438 56.400 -0.016 0.000 0.865 335 E CB 0.406 30.094 29.700 -0.021 0.000 0.833 335 E HN 0.135 nan 8.360 nan 0.000 0.510 336 V N 0.836 120.767 119.914 0.029 0.000 2.287 336 V HA -0.267 3.854 4.120 0.002 0.000 0.248 336 V C 2.334 178.481 176.094 0.088 0.000 1.053 336 V CA 2.197 64.542 62.300 0.075 0.000 1.027 336 V CB -0.944 30.959 31.823 0.134 0.000 0.646 336 V HN 0.405 nan 8.190 nan 0.000 0.447 337 G N 0.312 109.170 108.800 0.097 0.000 2.480 337 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 337 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 337 G C -0.160 174.783 174.900 0.072 0.000 1.200 337 G CA 1.208 46.365 45.100 0.096 0.000 0.782 337 G HN 0.514 nan 8.290 nan 0.000 0.554 338 P HA -0.104 nan 4.420 nan 0.000 0.216 338 P C 2.073 179.401 177.300 0.045 0.000 1.153 338 P CA 0.666 63.793 63.100 0.044 0.000 0.858 338 P CB -0.123 31.596 31.700 0.031 0.000 0.789 339 L N -1.328 119.922 121.223 0.045 0.000 2.046 339 L HA -0.172 4.169 4.340 0.002 0.000 0.208 339 L C 2.257 179.158 176.870 0.052 0.000 1.077 339 L CA 1.549 56.416 54.840 0.044 0.000 0.747 339 L CB -0.703 41.381 42.059 0.041 0.000 0.896 339 L HN -0.098 nan 8.230 nan 0.000 0.432 340 L N -0.417 120.841 121.223 0.058 0.000 2.017 340 L HA -0.242 4.099 4.340 0.002 0.000 0.208 340 L C 2.415 179.323 176.870 0.064 0.000 1.073 340 L CA 1.282 56.157 54.840 0.058 0.000 0.745 340 L CB -0.837 41.263 42.059 0.067 0.000 0.894 340 L HN 0.386 nan 8.230 nan 0.000 0.432 341 N N -0.551 118.188 118.700 0.065 0.000 2.104 341 N HA -0.170 4.571 4.740 0.002 0.000 0.190 341 N C 1.799 177.348 175.510 0.064 0.000 1.024 341 N CA 1.978 55.066 53.050 0.065 0.000 0.853 341 N CB -0.253 38.269 38.487 0.058 0.000 1.008 341 N HN 0.295 nan 8.380 nan 0.000 0.424 342 T N 1.719 116.307 114.554 0.057 0.000 2.788 342 T HA -0.045 4.306 4.350 0.002 0.000 0.268 342 T C 2.058 176.801 174.700 0.072 0.000 1.044 342 T CA 0.778 62.910 62.100 0.055 0.000 1.139 342 T CB -0.039 68.856 68.868 0.045 0.000 0.867 342 T HN 0.206 nan 8.240 nan 0.000 0.454 343 M N 0.517 120.166 119.600 0.081 0.000 2.080 343 M HA -0.064 4.418 4.480 0.002 0.000 0.260 343 M C 2.293 178.706 176.300 0.190 0.000 1.068 343 M CA 1.733 57.102 55.300 0.116 0.000 1.109 343 M CB -0.305 32.345 32.600 0.083 0.000 1.342 343 M HN 0.398 nan 8.290 nan 0.000 0.405 344 I N -1.428 119.241 120.570 0.165 0.000 3.462 344 I HA 0.037 4.208 4.170 0.002 0.000 0.290 344 I C 0.261 176.469 176.117 0.151 0.000 1.236 344 I CA -0.107 61.333 61.300 0.233 0.000 1.418 344 I CB -0.099 38.005 38.000 0.172 0.000 1.102 344 I HN -0.012 nan 8.210 nan 0.000 0.441 345 K N 2.481 122.939 120.400 0.097 0.000 2.383 345 K HA 0.389 4.710 4.320 0.002 0.000 0.286 345 K C 0.784 177.409 176.600 0.043 0.000 1.051 345 K CA 0.393 56.719 56.287 0.065 0.000 0.974 345 K CB 0.804 33.334 32.500 0.050 0.000 0.968 345 K HN 0.417 nan 8.250 nan 0.000 0.475 346 G N 2.731 111.547 108.800 0.028 0.000 2.175 346 G HA2 -0.281 3.680 3.960 0.002 0.000 0.244 346 G HA3 -0.281 3.680 3.960 0.002 0.000 0.244 346 G C 0.833 175.713 174.900 -0.033 0.000 0.982 346 G CA 0.175 45.276 45.100 0.000 0.000 0.641 346 G HN 0.679 nan 8.290 nan 0.000 0.527 347 R N -2.053 118.425 120.500 -0.036 0.000 2.493 347 R HA 0.297 4.638 4.340 0.002 0.000 0.177 347 R C 1.405 177.514 176.300 -0.318 0.000 0.861 347 R CA 0.786 56.782 56.100 -0.173 0.000 1.083 347 R CB 0.230 30.458 30.300 -0.120 0.000 1.328 347 R HN 0.389 nan 8.270 nan 0.000 0.615 348 Y N 1.161 121.467 120.300 0.011 0.000 2.453 348 Y HA 0.168 4.719 4.550 0.002 0.000 0.247 348 Y C 0.505 176.413 175.900 0.012 0.000 1.124 348 Y CA -0.840 57.266 58.100 0.010 0.000 1.243 348 Y CB 0.414 38.880 38.460 0.010 0.000 1.213 348 Y HN 0.131 nan 8.280 nan 0.000 0.523 349 N N 0.000 118.784 118.700 0.141 0.000 1.763 349 N HA 0.000 4.741 4.740 0.002 0.000 0.220 349 N CA 0.000 53.108 53.050 0.096 0.000 0.885 349 N CB 0.000 38.538 38.487 0.086 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667