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 3bfc_1_C DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.108 176.094 0.023 0.000 1.182 26 V CA 0.000 62.310 62.300 0.017 0.000 1.235 26 V CB 0.000 31.831 31.823 0.014 0.000 1.184 27 Q N -0.416 119.398 119.800 0.023 0.000 2.230 27 Q HA -0.120 4.217 4.340 -0.004 0.000 0.202 27 Q C 1.875 177.891 176.000 0.027 0.000 0.963 27 Q CA 2.131 57.951 55.803 0.029 0.000 0.866 27 Q CB -0.054 28.699 28.738 0.025 0.000 0.931 27 Q HN 0.873 nan 8.270 nan 0.000 0.452 28 Q N -0.067 119.744 119.800 0.019 0.000 2.096 28 Q HA -0.147 4.190 4.340 -0.004 0.000 0.204 28 Q C 2.164 178.169 176.000 0.009 0.000 0.982 28 Q CA 1.522 57.333 55.803 0.012 0.000 0.850 28 Q CB -0.107 28.636 28.738 0.008 0.000 0.901 28 Q HN 0.179 nan 8.270 nan 0.000 0.422 29 V N 0.826 120.747 119.914 0.011 0.000 2.343 29 V HA -0.262 3.856 4.120 -0.004 0.000 0.247 29 V C 2.266 178.365 176.094 0.008 0.000 1.051 29 V CA 1.611 63.913 62.300 0.003 0.000 1.036 29 V CB -0.506 31.323 31.823 0.010 0.000 0.654 29 V HN 0.373 nan 8.190 nan 0.000 0.451 30 Q N 0.598 120.422 119.800 0.041 0.000 2.119 30 Q HA -0.209 4.129 4.340 -0.004 0.000 0.201 30 Q C 2.343 178.388 176.000 0.076 0.000 0.972 30 Q CA 1.991 57.848 55.803 0.089 0.000 0.847 30 Q CB -0.373 28.430 28.738 0.108 0.000 0.903 30 Q HN 0.862 nan 8.270 nan 0.000 0.433 31 K N 0.266 120.693 120.400 0.046 0.000 2.155 31 K HA -0.060 4.258 4.320 -0.004 0.000 0.203 31 K C 1.854 178.456 176.600 0.004 0.000 1.052 31 K CA 0.995 57.304 56.287 0.038 0.000 0.948 31 K CB -0.081 32.437 32.500 0.029 0.000 0.728 31 K HN -0.042 nan 8.250 nan 0.000 0.448 32 K N 0.917 121.305 120.400 -0.020 0.000 2.097 32 K HA 0.008 4.325 4.320 -0.004 0.000 0.205 32 K C 2.143 178.683 176.600 -0.102 0.000 1.050 32 K CA 1.121 57.379 56.287 -0.048 0.000 0.938 32 K CB -0.145 32.328 32.500 -0.044 0.000 0.718 32 K HN 0.133 nan 8.250 nan 0.000 0.442 33 L N 0.468 121.596 121.223 -0.160 0.000 2.027 33 L HA -0.161 4.176 4.340 -0.004 0.000 0.206 33 L C 2.610 179.233 176.870 -0.413 0.000 1.074 33 L CA 1.109 55.729 54.840 -0.367 0.000 0.745 33 L CB -0.605 41.114 42.059 -0.566 0.000 0.898 33 L HN 0.191 nan 8.230 nan 0.000 0.433 34 A N 0.104 122.807 122.820 -0.195 0.000 1.908 34 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 34 A C 2.516 180.113 177.584 0.021 0.000 1.181 34 A CA 1.901 53.966 52.037 0.048 0.000 0.627 34 A CB -0.711 18.399 19.000 0.184 0.000 0.818 34 A HN 0.426 nan 8.150 nan 0.000 0.445 35 A N -0.461 122.352 122.820 -0.012 0.000 1.877 35 A HA -0.023 4.294 4.320 -0.004 0.000 0.216 35 A C 2.142 179.713 177.584 -0.022 0.000 1.186 35 A CA 1.733 53.766 52.037 -0.005 0.000 0.620 35 A CB -0.693 18.299 19.000 -0.013 0.000 0.822 35 A HN 0.798 nan 8.150 nan 0.000 0.443 36 L N 0.277 121.459 121.223 -0.068 0.000 2.042 36 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 36 L C 2.273 179.116 176.870 -0.045 0.000 1.076 36 L CA 2.854 57.645 54.840 -0.082 0.000 0.749 36 L CB -0.731 41.245 42.059 -0.138 0.000 0.893 36 L HN 0.627 nan 8.230 nan 0.000 0.432 37 E N -0.458 119.727 120.200 -0.025 0.000 2.058 37 E HA -0.316 4.031 4.350 -0.004 0.000 0.194 37 E C 2.303 178.986 176.600 0.139 0.000 0.997 37 E CA 1.608 58.073 56.400 0.108 0.000 0.801 37 E CB -0.206 29.603 29.700 0.182 0.000 0.746 37 E HN 0.551 nan 8.360 nan 0.000 0.450 38 K N 0.058 120.516 120.400 0.097 0.000 2.097 38 K HA -0.197 4.120 4.320 -0.004 0.000 0.206 38 K C 2.191 178.835 176.600 0.074 0.000 1.049 38 K CA 1.689 58.029 56.287 0.089 0.000 0.933 38 K CB 0.036 32.577 32.500 0.067 0.000 0.717 38 K HN 0.219 nan 8.250 nan 0.000 0.442 39 Q N -0.156 119.673 119.800 0.048 0.000 2.291 39 Q HA -0.092 4.245 4.340 -0.004 0.000 0.205 39 Q C 2.007 178.037 176.000 0.051 0.000 0.970 39 Q CA 1.518 57.341 55.803 0.034 0.000 0.876 39 Q CB 0.138 28.878 28.738 0.004 0.000 0.935 39 Q HN 0.395 nan 8.270 nan 0.000 0.455 40 S N -1.070 114.679 115.700 0.082 0.000 2.470 40 S HA 0.113 4.580 4.470 -0.004 0.000 0.225 40 S C 1.637 176.392 174.600 0.258 0.000 1.006 40 S CA 0.562 58.850 58.200 0.146 0.000 0.934 40 S CB 0.249 63.515 63.200 0.110 0.000 0.778 40 S HN 0.502 nan 8.310 nan 0.000 0.517 41 G N 0.272 109.196 108.800 0.206 0.000 2.179 41 G HA2 -0.083 3.875 3.960 -0.004 0.000 0.260 41 G HA3 -0.083 3.875 3.960 -0.004 0.000 0.260 41 G C 0.423 175.423 174.900 0.167 0.000 0.977 41 G CA 0.203 45.400 45.100 0.162 0.000 0.641 41 G HN 1.153 nan 8.290 nan 0.000 0.533 42 G N -1.121 107.845 108.800 0.277 0.000 3.217 42 G HA2 0.696 4.653 3.960 -0.004 0.000 0.213 42 G HA3 0.696 4.653 3.960 -0.004 0.000 0.213 42 G C -0.452 174.527 174.900 0.131 0.000 1.294 42 G CA -0.313 44.810 45.100 0.038 0.000 0.987 42 G HN 0.554 nan 8.290 nan 0.000 0.584 43 R N -0.464 120.025 120.500 -0.017 0.000 2.343 43 R HA 0.561 4.898 4.340 -0.004 0.000 0.320 43 R C -1.509 175.085 176.300 0.489 0.000 0.956 43 R CA -0.606 55.627 56.100 0.221 0.000 0.836 43 R CB 1.194 31.555 30.300 0.102 0.000 1.151 43 R HN 0.333 nan 8.270 nan 0.000 0.450 44 L N 3.540 125.121 121.223 0.596 0.000 2.307 44 L HA 0.677 5.014 4.340 -0.004 0.000 0.284 44 L C -0.570 176.605 176.870 0.509 0.000 1.023 44 L CA 0.009 55.188 54.840 0.565 0.000 0.810 44 L CB 1.955 44.227 42.059 0.355 0.000 1.231 44 L HN 0.740 nan 8.230 nan 0.000 0.423 45 G N 4.578 113.441 108.800 0.105 0.000 2.557 45 G HA2 0.626 4.583 3.960 -0.004 0.000 0.310 45 G HA3 0.626 4.583 3.960 -0.004 0.000 0.310 45 G C -1.792 173.043 174.900 -0.108 0.000 1.328 45 G CA -0.365 44.678 45.100 -0.095 0.000 0.945 45 G HN 0.523 nan 8.290 nan 0.000 0.494 46 V N 0.845 120.781 119.914 0.036 0.000 2.789 46 V HA 0.867 4.984 4.120 -0.004 0.000 0.311 46 V C -0.152 175.931 176.094 -0.018 0.000 1.073 46 V CA -0.759 61.526 62.300 -0.025 0.000 0.921 46 V CB 1.905 33.735 31.823 0.011 0.000 1.009 46 V HN 1.234 nan 8.190 nan 0.000 0.426 47 A N 4.459 127.232 122.820 -0.079 0.000 2.446 47 A HA 0.822 5.139 4.320 -0.004 0.000 0.282 47 A C -1.598 175.944 177.584 -0.071 0.000 1.102 47 A CA -0.360 51.639 52.037 -0.062 0.000 0.737 47 A CB 1.280 20.229 19.000 -0.084 0.000 1.212 47 A HN 0.879 nan 8.150 nan 0.000 0.434 48 L N 3.482 124.677 121.223 -0.047 0.000 2.341 48 L HA 0.793 5.130 4.340 -0.004 0.000 0.278 48 L C -1.172 175.666 176.870 -0.053 0.000 1.005 48 L CA -0.383 54.425 54.840 -0.054 0.000 0.818 48 L CB 1.191 43.227 42.059 -0.037 0.000 1.259 48 L HN 0.586 nan 8.230 nan 0.000 0.418 49 I N 4.845 125.372 120.570 -0.072 0.000 2.410 49 I HA 0.345 4.512 4.170 -0.004 0.000 0.286 49 I C -0.493 175.570 176.117 -0.090 0.000 1.009 49 I CA -0.605 60.652 61.300 -0.071 0.000 1.111 49 I CB 1.567 39.523 38.000 -0.074 0.000 1.262 49 I HN 0.574 nan 8.210 nan 0.000 0.443 50 N N 4.459 123.114 118.700 -0.076 0.000 2.420 50 N HA 0.067 4.804 4.740 -0.004 0.000 0.249 50 N C 1.069 176.526 175.510 -0.087 0.000 1.033 50 N CA -0.103 52.893 53.050 -0.089 0.000 0.944 50 N CB 1.320 39.767 38.487 -0.066 0.000 1.113 50 N HN 0.715 nan 8.380 nan 0.000 0.502 51 T N 0.549 115.035 114.554 -0.112 0.000 3.163 51 T HA 0.013 4.361 4.350 -0.004 0.000 0.260 51 T C 1.528 176.185 174.700 -0.072 0.000 1.156 51 T CA 0.745 62.789 62.100 -0.093 0.000 1.072 51 T CB 0.007 68.807 68.868 -0.113 0.000 0.937 51 T HN 0.379 nan 8.240 nan 0.000 0.528 52 A N 2.465 125.241 122.820 -0.073 0.000 1.968 52 A HA 0.082 4.399 4.320 -0.004 0.000 0.217 52 A C 1.865 179.425 177.584 -0.040 0.000 1.169 52 A CA 1.373 53.378 52.037 -0.055 0.000 0.638 52 A CB -0.215 18.750 19.000 -0.057 0.000 0.812 52 A HN 0.750 nan 8.150 nan 0.000 0.446 53 D N -4.601 115.776 120.400 -0.040 0.000 2.516 53 D HA 0.068 4.706 4.640 -0.004 0.000 0.241 53 D C 0.171 176.453 176.300 -0.029 0.000 1.246 53 D CA 0.123 54.105 54.000 -0.030 0.000 0.808 53 D CB -0.460 40.326 40.800 -0.024 0.000 1.147 53 D HN 0.121 nan 8.370 nan 0.000 0.527 54 N N 0.140 118.817 118.700 -0.037 0.000 2.800 54 N HA -0.167 4.571 4.740 -0.004 0.000 0.250 54 N C -0.266 175.226 175.510 -0.031 0.000 1.078 54 N CA 1.169 54.197 53.050 -0.036 0.000 0.804 54 N CB -1.835 36.634 38.487 -0.029 0.000 1.135 54 N HN 0.617 nan 8.380 nan 0.000 0.565 55 S N -0.100 115.582 115.700 -0.030 0.000 2.600 55 S HA 0.461 4.928 4.470 -0.004 0.000 0.265 55 S C 0.213 174.798 174.600 -0.025 0.000 1.325 55 S CA -0.220 57.967 58.200 -0.022 0.000 1.002 55 S CB 1.724 64.913 63.200 -0.019 0.000 0.921 55 S HN 0.237 nan 8.310 nan 0.000 0.554 56 Q N 0.037 119.827 119.800 -0.017 0.000 2.389 56 Q HA 0.715 5.053 4.340 -0.004 0.000 0.277 56 Q C -1.276 174.722 176.000 -0.003 0.000 1.082 56 Q CA -1.014 54.780 55.803 -0.016 0.000 0.810 56 Q CB 2.189 30.919 28.738 -0.014 0.000 1.374 56 Q HN 0.530 nan 8.270 nan 0.000 0.422 60 Y N 2.135 122.448 120.300 0.021 0.000 2.287 60 Y HA 0.398 4.945 4.550 -0.005 0.000 0.325 60 Y C 0.245 176.195 175.900 0.083 0.000 1.139 60 Y CA -0.571 57.557 58.100 0.046 0.000 1.167 60 Y CB 1.176 39.660 38.460 0.040 0.000 1.158 60 Y HN 0.624 nan 8.280 nan 0.000 0.434 61 R N 2.669 123.078 120.500 -0.153 0.000 3.627 61 R HA -0.284 4.053 4.340 -0.004 0.000 0.281 61 R C 1.086 177.479 176.300 0.155 0.000 1.140 61 R CA 0.751 56.861 56.100 0.017 0.000 0.761 61 R CB -1.524 28.870 30.300 0.157 0.000 1.181 61 R HN 0.683 nan 8.270 nan 0.000 0.472 62 A N 0.355 123.228 122.820 0.088 0.000 2.070 62 A HA -0.165 4.152 4.320 -0.004 0.000 0.220 62 A C 1.476 179.119 177.584 0.099 0.000 1.159 62 A CA 1.576 53.661 52.037 0.081 0.000 0.656 62 A CB 0.006 19.029 19.000 0.039 0.000 0.800 62 A HN 0.338 nan 8.150 nan 0.000 0.453 63 D N -0.248 120.205 120.400 0.088 0.000 2.369 63 D HA 0.085 4.723 4.640 -0.004 0.000 0.211 63 D C 0.094 176.452 176.300 0.096 0.000 1.077 63 D CA 0.066 54.114 54.000 0.078 0.000 0.842 63 D CB 0.223 41.046 40.800 0.038 0.000 0.947 63 D HN 0.601 nan 8.370 nan 0.000 0.509 64 E N 0.924 121.214 120.200 0.151 0.000 2.349 64 E HA 0.294 4.642 4.350 -0.004 0.000 0.265 64 E C 0.227 176.924 176.600 0.162 0.000 1.064 64 E CA -0.350 56.103 56.400 0.089 0.000 0.886 64 E CB 1.577 31.290 29.700 0.022 0.000 1.036 64 E HN -0.120 nan 8.360 nan 0.000 0.413 65 R N 1.333 121.822 120.500 -0.019 0.000 2.410 65 R HA 0.427 4.764 4.340 -0.004 0.000 0.288 65 R C -0.877 175.342 176.300 -0.135 0.000 1.051 65 R CA -0.189 55.932 56.100 0.035 0.000 1.021 65 R CB 0.592 30.870 30.300 -0.037 0.000 1.032 65 R HN 0.314 nan 8.270 nan 0.000 0.481 66 F N -0.062 119.890 119.950 0.004 0.000 2.599 66 F HA 0.419 4.943 4.527 -0.005 0.000 0.311 66 F C 0.016 175.689 175.800 -0.212 0.000 1.076 66 F CA -1.074 56.870 58.000 -0.093 0.000 0.937 66 F CB 1.665 40.622 39.000 -0.071 0.000 1.282 66 F HN 0.498 nan 8.300 nan 0.000 0.460 67 A N 3.175 125.960 122.820 -0.059 0.000 2.454 67 A HA 0.323 4.640 4.320 -0.004 0.000 0.260 67 A C 0.874 178.307 177.584 -0.251 0.000 1.106 67 A CA -0.212 51.748 52.037 -0.129 0.000 0.780 67 A CB 0.123 19.067 19.000 -0.092 0.000 1.044 67 A HN 0.957 nan 8.150 nan 0.000 0.498 68 M N 1.498 120.954 119.600 -0.240 0.000 2.374 68 M HA -0.056 4.422 4.480 -0.004 0.000 0.264 68 M C 1.160 177.363 176.300 -0.163 0.000 1.067 68 M CA 0.578 55.724 55.300 -0.258 0.000 1.103 68 M CB -0.968 31.566 32.600 -0.110 0.000 1.402 68 M HN 0.889 nan 8.290 nan 0.000 0.444 69 c N -0.996 117.537 118.600 -0.113 0.000 0.168 69 c HA -0.281 4.286 4.570 -0.004 0.000 0.017 69 c C 2.199 176.270 174.090 -0.032 0.000 0.171 69 c CA 0.769 57.059 56.329 -0.065 0.000 0.499 69 c CB -1.794 40.668 42.510 -0.081 0.000 3.212 69 c HN 0.567 nan 8.230 nan 0.000 1.118 70 S N 0.883 116.564 115.700 -0.031 0.000 2.515 70 S HA -0.094 4.373 4.470 -0.004 0.000 0.231 70 S C 1.611 176.238 174.600 0.045 0.000 0.987 70 S CA 1.664 59.867 58.200 0.004 0.000 0.936 70 S CB -0.460 62.727 63.200 -0.021 0.000 0.766 70 S HN 0.992 nan 8.310 nan 0.000 0.528 71 T N 0.809 115.398 114.554 0.059 0.000 2.977 71 T HA -0.088 4.260 4.350 -0.004 0.000 0.271 71 T C 1.805 176.613 174.700 0.180 0.000 1.105 71 T CA 1.236 63.413 62.100 0.128 0.000 1.116 71 T CB -0.581 68.411 68.868 0.207 0.000 0.878 71 T HN 0.480 nan 8.240 nan 0.000 0.509 72 S N 1.182 116.983 115.700 0.168 0.000 2.515 72 S HA 0.055 4.523 4.470 -0.004 0.000 0.231 72 S C 1.800 176.548 174.600 0.246 0.000 0.987 72 S CA 0.146 58.515 58.200 0.281 0.000 0.936 72 S CB -0.432 62.878 63.200 0.183 0.000 0.766 72 S HN 0.587 nan 8.310 nan 0.000 0.528 73 K N 0.842 121.332 120.400 0.150 0.000 2.283 73 K HA 0.050 4.368 4.320 -0.004 0.000 0.202 73 K C 1.746 178.405 176.600 0.097 0.000 1.048 73 K CA 1.023 57.372 56.287 0.103 0.000 0.948 73 K CB -0.324 32.213 32.500 0.062 0.000 0.742 73 K HN 0.286 nan 8.250 nan 0.000 0.458 74 V N 0.970 120.961 119.914 0.128 0.000 2.427 74 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 74 V C 2.165 178.336 176.094 0.128 0.000 1.051 74 V CA 1.429 63.804 62.300 0.125 0.000 1.048 74 V CB -0.252 31.654 31.823 0.138 0.000 0.666 74 V HN 0.322 nan 8.190 nan 0.000 0.456 75 M N 0.092 119.780 119.600 0.148 0.000 2.254 75 M HA -0.099 4.379 4.480 -0.004 0.000 0.265 75 M C 2.024 178.367 176.300 0.072 0.000 1.066 75 M CA 1.876 57.238 55.300 0.103 0.000 1.123 75 M CB -0.649 31.883 32.600 -0.114 0.000 1.388 75 M HN 0.325 nan 8.290 nan 0.000 0.425 76 T N 0.193 114.799 114.554 0.087 0.000 2.812 76 T HA 0.031 4.378 4.350 -0.004 0.000 0.264 76 T C 1.810 176.491 174.700 -0.031 0.000 1.042 76 T CA 1.388 63.511 62.100 0.038 0.000 1.140 76 T CB -0.567 68.346 68.868 0.074 0.000 0.870 76 T HN 0.505 nan 8.240 nan 0.000 0.445 77 A N 1.351 124.165 122.820 -0.010 0.000 1.969 77 A HA 0.279 4.597 4.320 -0.004 0.000 0.218 77 A C 2.596 180.177 177.584 -0.005 0.000 1.169 77 A CA 1.562 53.588 52.037 -0.018 0.000 0.635 77 A CB -0.928 18.061 19.000 -0.019 0.000 0.810 77 A HN 0.486 nan 8.150 nan 0.000 0.445 78 A N -0.039 122.758 122.820 -0.037 0.000 1.930 78 A HA 0.200 4.518 4.320 -0.004 0.000 0.217 78 A C 2.457 179.704 177.584 -0.562 0.000 1.175 78 A CA 1.822 53.791 52.037 -0.113 0.000 0.627 78 A CB -0.905 18.148 19.000 0.089 0.000 0.815 78 A HN 1.007 nan 8.150 nan 0.000 0.443 79 A N -0.508 121.816 122.820 -0.827 0.000 1.933 79 A HA -0.007 4.310 4.320 -0.004 0.000 0.218 79 A C 2.192 179.526 177.584 -0.417 0.000 1.175 79 A CA 1.820 53.230 52.037 -1.045 0.000 0.628 79 A CB -0.784 17.881 19.000 -0.558 0.000 0.814 79 A HN 0.382 nan 8.150 nan 0.000 0.444 80 V N -0.096 119.704 119.914 -0.190 0.000 2.379 80 V HA -0.206 3.911 4.120 -0.004 0.000 0.245 80 V C 2.512 178.599 176.094 -0.012 0.000 1.044 80 V CA 1.728 64.011 62.300 -0.029 0.000 1.036 80 V CB -0.709 31.118 31.823 0.007 0.000 0.664 80 V HN 0.563 nan 8.190 nan 0.000 0.453 81 L N 0.092 121.304 121.223 -0.018 0.000 2.083 81 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 81 L C 2.606 179.469 176.870 -0.012 0.000 1.083 81 L CA 1.600 56.452 54.840 0.021 0.000 0.752 81 L CB -0.578 41.513 42.059 0.053 0.000 0.899 81 L HN 0.305 nan 8.230 nan 0.000 0.433 82 K N 0.494 120.843 120.400 -0.084 0.000 2.057 82 K HA -0.205 4.113 4.320 -0.004 0.000 0.207 82 K C 2.039 178.648 176.600 0.015 0.000 1.049 82 K CA 1.597 57.873 56.287 -0.018 0.000 0.931 82 K CB -0.210 32.271 32.500 -0.031 0.000 0.714 82 K HN 0.301 nan 8.250 nan 0.000 0.440 83 Q N 0.017 119.830 119.800 0.023 0.000 2.096 83 Q HA -0.140 4.198 4.340 -0.004 0.000 0.204 83 Q C 2.016 178.084 176.000 0.114 0.000 0.982 83 Q CA 1.930 57.804 55.803 0.118 0.000 0.850 83 Q CB -0.283 28.571 28.738 0.192 0.000 0.901 83 Q HN 0.587 nan 8.270 nan 0.000 0.422 84 S N 0.453 116.202 115.700 0.081 0.000 2.465 84 S HA -0.178 4.289 4.470 -0.004 0.000 0.241 84 S C 1.481 176.095 174.600 0.025 0.000 1.000 84 S CA 1.099 59.338 58.200 0.065 0.000 0.964 84 S CB -0.153 63.073 63.200 0.044 0.000 0.763 84 S HN 0.332 nan 8.310 nan 0.000 0.512 85 E N 0.441 120.644 120.200 0.006 0.000 2.208 85 E HA -0.045 4.302 4.350 -0.004 0.000 0.193 85 E C 1.572 178.139 176.600 -0.055 0.000 0.988 85 E CA 1.468 57.859 56.400 -0.015 0.000 0.828 85 E CB -0.027 29.672 29.700 -0.002 0.000 0.763 85 E HN 0.665 nan 8.360 nan 0.000 0.478 86 T N -0.871 113.611 114.554 -0.120 0.000 3.071 86 T HA 0.043 4.390 4.350 -0.004 0.000 0.239 86 T C 0.316 174.838 174.700 -0.298 0.000 0.997 86 T CA 0.102 62.047 62.100 -0.258 0.000 1.134 86 T CB 0.183 68.789 68.868 -0.438 0.000 0.928 86 T HN 0.090 nan 8.240 nan 0.000 0.453 87 H N 3.172 122.256 119.070 0.024 0.000 2.872 87 H HA 0.268 4.821 4.556 -0.004 0.000 0.273 87 H C -0.499 174.841 175.328 0.019 0.000 1.205 87 H CA -0.583 55.480 56.048 0.025 0.000 1.342 87 H CB -0.142 29.642 29.762 0.037 0.000 1.469 87 H HN 0.347 nan 8.280 nan 0.000 0.487 88 D N 1.818 122.273 120.400 0.092 0.000 2.493 88 D HA 0.016 4.654 4.640 -0.004 0.000 0.240 88 D C 1.461 177.796 176.300 0.059 0.000 1.142 88 D CA 1.015 55.048 54.000 0.055 0.000 0.872 88 D CB 1.029 41.849 40.800 0.034 0.000 1.173 88 D HN 0.882 nan 8.370 nan 0.000 0.467 89 G N 2.511 111.335 108.800 0.040 0.000 2.196 89 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.268 89 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.268 89 G C 1.019 175.937 174.900 0.031 0.000 0.975 89 G CA 0.400 45.519 45.100 0.030 0.000 0.648 89 G HN 0.632 nan 8.290 nan 0.000 0.538 90 I N 0.164 120.764 120.570 0.050 0.000 2.423 90 I HA -0.104 4.063 4.170 -0.004 0.000 0.254 90 I C 2.551 178.659 176.117 -0.014 0.000 1.151 90 I CA 1.399 62.719 61.300 0.032 0.000 1.421 90 I CB -0.056 37.994 38.000 0.083 0.000 1.079 90 I HN 0.384 nan 8.210 nan 0.000 0.431 91 L N 0.058 121.285 121.223 0.007 0.000 2.353 91 L HA -0.211 4.126 4.340 -0.004 0.000 0.220 91 L C 1.980 178.847 176.870 -0.005 0.000 1.133 91 L CA 0.803 55.648 54.840 0.008 0.000 0.798 91 L CB -0.393 41.698 42.059 0.052 0.000 0.922 91 L HN 0.312 nan 8.230 nan 0.000 0.445 92 Q N -0.751 119.046 119.800 -0.006 0.000 2.392 92 Q HA 0.030 4.368 4.340 -0.004 0.000 0.203 92 Q C 0.602 176.588 176.000 -0.023 0.000 0.917 92 Q CA 0.077 55.876 55.803 -0.007 0.000 0.939 92 Q CB 0.180 28.921 28.738 0.004 0.000 1.063 92 Q HN 0.372 nan 8.270 nan 0.000 0.516 93 Q N 1.092 120.867 119.800 -0.041 0.000 2.349 93 Q HA 0.004 4.341 4.340 -0.004 0.000 0.287 93 Q C -0.786 175.177 176.000 -0.061 0.000 1.044 93 Q CA 0.503 56.277 55.803 -0.048 0.000 0.918 93 Q CB 0.577 29.275 28.738 -0.067 0.000 1.242 93 Q HN -0.025 nan 8.270 nan 0.000 0.405 94 K N 3.412 123.788 120.400 -0.040 0.000 2.118 94 K HA 0.535 4.852 4.320 -0.004 0.000 0.254 94 K C -0.601 175.976 176.600 -0.038 0.000 0.961 94 K CA -0.402 55.861 56.287 -0.040 0.000 0.876 94 K CB 1.444 33.933 32.500 -0.019 0.000 1.077 94 K HN 0.573 nan 8.250 nan 0.000 0.440 95 M N 1.070 120.642 119.600 -0.046 0.000 2.446 95 M HA 0.240 4.718 4.480 -0.004 0.000 0.294 95 M C -0.854 175.430 176.300 -0.027 0.000 1.158 95 M CA -0.750 54.530 55.300 -0.034 0.000 0.899 95 M CB 2.626 35.199 32.600 -0.046 0.000 1.687 95 M HN 0.549 nan 8.290 nan 0.000 0.455 96 T N 3.543 118.091 114.554 -0.011 0.000 2.897 96 T HA 0.460 4.807 4.350 -0.004 0.000 0.294 96 T C -0.187 174.510 174.700 -0.005 0.000 1.004 96 T CA -0.266 61.833 62.100 -0.002 0.000 1.106 96 T CB 0.594 69.465 68.868 0.004 0.000 0.949 96 T HN 0.317 nan 8.240 nan 0.000 0.520 97 I N 4.375 124.949 120.570 0.007 0.000 2.390 97 I HA 0.330 4.498 4.170 -0.004 0.000 0.283 97 I C 0.288 176.413 176.117 0.014 0.000 1.016 97 I CA -0.792 60.512 61.300 0.007 0.000 1.151 97 I CB 0.964 38.976 38.000 0.020 0.000 1.293 97 I HN 0.695 nan 8.210 nan 0.000 0.458 98 K N 4.148 124.552 120.400 0.006 0.000 2.281 98 K HA 0.511 4.828 4.320 -0.004 0.000 0.242 98 K C 0.662 177.264 176.600 0.003 0.000 0.971 98 K CA -0.855 55.435 56.287 0.006 0.000 0.834 98 K CB 2.107 34.610 32.500 0.005 0.000 1.181 98 K HN 0.097 nan 8.250 nan 0.000 0.435 99 K N 1.458 121.859 120.400 0.002 0.000 2.189 99 K HA -0.222 4.095 4.320 -0.004 0.000 0.207 99 K C 1.694 178.296 176.600 0.003 0.000 1.046 99 K CA 2.297 58.584 56.287 0.001 0.000 0.928 99 K CB -0.809 31.691 32.500 0.001 0.000 0.720 99 K HN 0.729 nan 8.250 nan 0.000 0.458 100 A N 0.405 123.228 122.820 0.005 0.000 2.121 100 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 100 A C 1.479 179.068 177.584 0.008 0.000 1.154 100 A CA 1.697 53.738 52.037 0.007 0.000 0.679 100 A CB -0.329 18.675 19.000 0.007 0.000 0.795 100 A HN 0.455 nan 8.150 nan 0.000 0.458 101 D N -0.104 120.299 120.400 0.005 0.000 2.183 101 D HA 0.064 4.701 4.640 -0.004 0.000 0.205 101 D C 0.708 177.011 176.300 0.005 0.000 0.962 101 D CA 0.103 54.105 54.000 0.004 0.000 0.849 101 D CB -0.263 40.536 40.800 -0.002 0.000 0.978 101 D HN 0.381 nan 8.370 nan 0.000 0.488 102 L N 1.665 122.889 121.223 0.001 0.000 2.605 102 L HA -0.065 4.272 4.340 -0.004 0.000 0.296 102 L C 1.447 178.327 176.870 0.017 0.000 1.255 102 L CA 0.370 55.210 54.840 0.000 0.000 0.879 102 L CB 0.081 42.137 42.059 -0.004 0.000 1.124 102 L HN 0.148 nan 8.230 nan 0.000 0.507 103 T N -1.971 112.600 114.554 0.028 0.000 2.619 103 T HA 0.198 4.546 4.350 -0.004 0.000 0.244 103 T C 0.859 175.610 174.700 0.085 0.000 0.893 103 T CA -0.288 61.846 62.100 0.057 0.000 1.093 103 T CB 0.531 69.443 68.868 0.073 0.000 1.567 103 T HN 0.638 nan 8.240 nan 0.000 0.549 104 N N -0.447 118.331 118.700 0.130 0.000 2.398 104 N HA 0.003 4.740 4.740 -0.004 0.000 0.188 104 N C -0.122 175.578 175.510 0.317 0.000 1.122 104 N CA -0.165 52.990 53.050 0.175 0.000 0.866 104 N CB 0.364 38.943 38.487 0.153 0.000 0.970 104 N HN 0.770 nan 8.380 nan 0.000 0.462 105 W N 1.268 122.584 121.300 0.026 0.000 2.957 105 W HA 0.304 4.961 4.660 -0.005 0.000 0.327 105 W C -1.946 174.584 176.519 0.018 0.000 1.039 105 W CA -0.589 56.772 57.345 0.026 0.000 1.257 105 W CB 0.843 30.320 29.460 0.027 0.000 1.238 105 W HN -0.113 nan 8.180 nan 0.000 0.406 106 N N 6.863 125.240 118.700 -0.539 0.000 2.711 106 N HA 0.175 4.912 4.740 -0.004 0.000 0.263 106 N C -1.779 173.360 175.510 -0.619 0.000 1.667 106 N CA -1.102 51.663 53.050 -0.474 0.000 0.785 106 N CB 1.192 39.551 38.487 -0.213 0.000 1.231 106 N HN 0.124 nan 8.380 nan 0.000 0.503 107 P HA -0.131 nan 4.420 nan 0.000 0.219 107 P C 0.687 177.713 177.300 -0.456 0.000 1.146 107 P CA 0.966 63.638 63.100 -0.715 0.000 0.808 107 P CB 0.670 31.972 31.700 -0.664 0.000 0.779 108 V N -0.173 119.518 119.914 -0.370 0.000 2.911 108 V HA -0.075 4.042 4.120 -0.004 0.000 0.237 108 V C 2.821 178.891 176.094 -0.042 0.000 1.156 108 V CA 1.822 63.988 62.300 -0.223 0.000 1.180 108 V CB -1.447 30.234 31.823 -0.237 0.000 0.932 108 V HN 0.152 nan 8.190 nan 0.000 0.483 109 T N 0.904 115.399 114.554 -0.099 0.000 2.778 109 T HA -0.288 4.059 4.350 -0.004 0.000 0.269 109 T C 1.567 176.284 174.700 0.028 0.000 1.050 109 T CA 1.947 64.029 62.100 -0.029 0.000 1.137 109 T CB -0.588 68.229 68.868 -0.085 0.000 0.860 109 T HN 0.785 nan 8.240 nan 0.000 0.468 110 E N 1.588 121.758 120.200 -0.050 0.000 2.338 110 E HA -0.119 4.229 4.350 -0.004 0.000 0.197 110 E C 1.820 178.397 176.600 -0.039 0.000 1.007 110 E CA 0.731 57.101 56.400 -0.050 0.000 0.849 110 E CB -0.341 29.303 29.700 -0.093 0.000 0.774 110 E HN 0.514 nan 8.360 nan 0.000 0.506 111 K N -0.386 120.000 120.400 -0.022 0.000 2.444 111 K HA 0.029 4.346 4.320 -0.004 0.000 0.193 111 K C 0.189 176.643 176.600 -0.242 0.000 1.024 111 K CA 0.395 56.603 56.287 -0.131 0.000 1.077 111 K CB 0.242 32.633 32.500 -0.182 0.000 0.833 111 K HN 0.220 nan 8.250 nan 0.000 0.517 112 Y N -0.146 120.106 120.300 -0.080 0.000 2.527 112 Y HA 0.114 4.661 4.550 -0.005 0.000 0.247 112 Y C 0.277 176.146 175.900 -0.051 0.000 1.138 112 Y CA -0.735 57.327 58.100 -0.063 0.000 1.228 112 Y CB 0.690 39.111 38.460 -0.065 0.000 1.252 112 Y HN -0.314 nan 8.280 nan 0.000 0.531 113 V N 1.288 121.243 119.914 0.068 0.000 2.584 113 V HA 0.171 4.288 4.120 -0.004 0.000 0.303 113 V C 1.320 177.425 176.094 0.018 0.000 1.035 113 V CA 1.503 63.822 62.300 0.031 0.000 1.172 113 V CB -0.128 31.697 31.823 0.004 0.000 0.896 113 V HN 0.728 nan 8.190 nan 0.000 0.486 114 G N 3.317 112.129 108.800 0.021 0.000 2.157 114 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.248 114 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.248 114 G C 0.017 174.929 174.900 0.020 0.000 0.979 114 G CA 0.477 45.584 45.100 0.012 0.000 0.650 114 G HN 0.728 nan 8.290 nan 0.000 0.529 115 N N -1.396 117.332 118.700 0.046 0.000 3.455 115 N HA 0.757 5.495 4.740 -0.004 0.000 0.358 115 N C -0.269 175.290 175.510 0.081 0.000 1.580 115 N CA -0.126 52.965 53.050 0.068 0.000 0.692 115 N CB 1.518 40.062 38.487 0.094 0.000 1.978 115 N HN 0.360 nan 8.380 nan 0.000 0.651 116 T N -1.221 113.398 114.554 0.109 0.000 2.896 116 T HA 0.667 5.014 4.350 -0.004 0.000 0.297 116 T C -0.957 173.760 174.700 0.029 0.000 1.108 116 T CA -0.709 61.423 62.100 0.052 0.000 1.004 116 T CB 1.688 70.572 68.868 0.027 0.000 1.159 116 T HN 0.284 nan 8.240 nan 0.000 0.499 117 M N 2.192 121.736 119.600 -0.093 0.000 2.446 117 M HA 0.457 4.934 4.480 -0.004 0.000 0.294 117 M C 0.112 176.326 176.300 -0.144 0.000 1.158 117 M CA -0.804 54.362 55.300 -0.222 0.000 0.899 117 M CB 2.932 35.276 32.600 -0.426 0.000 1.687 117 M HN 1.020 nan 8.290 nan 0.000 0.455 118 T N -0.946 113.534 114.554 -0.123 0.000 2.849 118 T HA 0.430 4.777 4.350 -0.004 0.000 0.284 118 T C 1.072 175.703 174.700 -0.115 0.000 1.004 118 T CA -0.817 61.230 62.100 -0.088 0.000 1.021 118 T CB 0.756 69.599 68.868 -0.042 0.000 1.013 118 T HN 0.659 nan 8.240 nan 0.000 0.527 119 L N 0.832 121.984 121.223 -0.119 0.000 2.191 119 L HA -0.032 4.306 4.340 -0.004 0.000 0.212 119 L C 3.101 179.924 176.870 -0.077 0.000 1.103 119 L CA 1.431 56.184 54.840 -0.145 0.000 0.769 119 L CB -0.955 40.975 42.059 -0.214 0.000 0.908 119 L HN 0.949 nan 8.230 nan 0.000 0.438 120 A N 0.094 122.920 122.820 0.009 0.000 1.898 120 A HA -0.185 4.132 4.320 -0.004 0.000 0.216 120 A C 2.169 179.778 177.584 0.041 0.000 1.181 120 A CA 1.409 53.540 52.037 0.156 0.000 0.620 120 A CB -0.314 18.808 19.000 0.204 0.000 0.819 120 A HN 0.443 nan 8.150 nan 0.000 0.442 121 E N -0.075 120.100 120.200 -0.041 0.000 2.106 121 E HA -0.107 4.240 4.350 -0.004 0.000 0.192 121 E C 1.929 178.400 176.600 -0.215 0.000 0.984 121 E CA 1.006 57.336 56.400 -0.116 0.000 0.806 121 E CB -0.288 29.305 29.700 -0.179 0.000 0.750 121 E HN 0.599 nan 8.360 nan 0.000 0.458 122 L N 0.819 121.908 121.223 -0.224 0.000 2.093 122 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 122 L C 2.512 179.220 176.870 -0.270 0.000 1.085 122 L CA 0.822 55.525 54.840 -0.228 0.000 0.755 122 L CB -0.239 41.708 42.059 -0.186 0.000 0.904 122 L HN 0.058 nan 8.230 nan 0.000 0.435 123 S N -0.025 115.457 115.700 -0.363 0.000 2.368 123 S HA -0.143 4.324 4.470 -0.004 0.000 0.224 123 S C 2.197 176.276 174.600 -0.868 0.000 1.029 123 S CA 1.174 59.013 58.200 -0.602 0.000 0.988 123 S CB -0.290 62.427 63.200 -0.804 0.000 0.838 123 S HN 0.492 nan 8.310 nan 0.000 0.462 124 A N 1.494 123.751 122.820 -0.937 0.000 1.933 124 A HA 0.142 4.459 4.320 -0.004 0.000 0.218 124 A C 2.314 179.728 177.584 -0.284 0.000 1.175 124 A CA 1.638 53.202 52.037 -0.789 0.000 0.628 124 A CB -0.950 17.869 19.000 -0.302 0.000 0.814 124 A HN 0.506 nan 8.150 nan 0.000 0.444 125 A N -1.483 121.227 122.820 -0.184 0.000 1.898 125 A HA -0.081 4.236 4.320 -0.004 0.000 0.216 125 A C 2.376 179.961 177.584 0.002 0.000 1.181 125 A CA 2.267 54.290 52.037 -0.024 0.000 0.620 125 A CB -1.157 17.773 19.000 -0.118 0.000 0.819 125 A HN 0.466 nan 8.150 nan 0.000 0.442 126 T N -0.928 113.566 114.554 -0.100 0.000 2.951 126 T HA 0.035 4.382 4.350 -0.004 0.000 0.268 126 T C 1.680 176.357 174.700 -0.038 0.000 1.073 126 T CA 1.343 63.414 62.100 -0.048 0.000 1.134 126 T CB -0.338 68.483 68.868 -0.077 0.000 0.884 126 T HN 0.344 nan 8.240 nan 0.000 0.479 127 L N -0.164 120.984 121.223 -0.125 0.000 2.202 127 L HA 0.169 4.507 4.340 -0.004 0.000 0.205 127 L C 2.664 179.499 176.870 -0.058 0.000 1.083 127 L CA 0.788 55.576 54.840 -0.087 0.000 0.790 127 L CB -0.234 41.741 42.059 -0.141 0.000 0.942 127 L HN 0.249 nan 8.230 nan 0.000 0.452 128 Q N -1.546 118.202 119.800 -0.087 0.000 2.408 128 Q HA 0.020 4.357 4.340 -0.004 0.000 0.205 128 Q C 0.472 176.206 176.000 -0.443 0.000 0.919 128 Q CA 0.670 56.345 55.803 -0.212 0.000 0.932 128 Q CB 0.591 29.201 28.738 -0.213 0.000 1.058 128 Q HN 0.495 nan 8.270 nan 0.000 0.517 129 Y N -1.591 118.739 120.300 0.050 0.000 2.666 129 Y HA 0.210 4.757 4.550 -0.005 0.000 0.260 129 Y C 0.604 176.660 175.900 0.261 0.000 1.089 129 Y CA -0.259 57.922 58.100 0.134 0.000 1.246 129 Y CB 1.243 39.740 38.460 0.062 0.000 1.353 129 Y HN -0.147 nan 8.280 nan 0.000 0.558 130 S N 1.707 117.562 115.700 0.259 0.000 3.641 130 S HA -0.225 4.243 4.470 -0.004 0.000 0.346 130 S C -0.131 174.693 174.600 0.374 0.000 1.074 130 S CA 0.659 59.006 58.200 0.245 0.000 1.026 130 S CB -1.243 62.065 63.200 0.180 0.000 0.908 130 S HN 0.551 nan 8.310 nan 0.000 0.479 131 D N 1.034 121.571 120.400 0.227 0.000 2.402 131 D HA 0.078 4.715 4.640 -0.004 0.000 0.268 131 D C 1.258 177.620 176.300 0.103 0.000 1.294 131 D CA 0.073 54.116 54.000 0.072 0.000 0.945 131 D CB 0.205 40.971 40.800 -0.057 0.000 1.112 131 D HN 0.427 nan 8.370 nan 0.000 0.517 132 N N 1.951 120.764 118.700 0.189 0.000 2.223 132 N HA -0.123 4.614 4.740 -0.004 0.000 0.185 132 N C 1.495 177.042 175.510 0.063 0.000 1.016 132 N CA 1.093 54.230 53.050 0.145 0.000 0.863 132 N CB 0.027 38.635 38.487 0.201 0.000 0.983 132 N HN 0.393 nan 8.380 nan 0.000 0.429 133 T N -0.074 114.492 114.554 0.020 0.000 2.857 133 T HA 0.056 4.404 4.350 -0.004 0.000 0.266 133 T C 1.879 176.565 174.700 -0.025 0.000 1.048 133 T CA 1.042 63.138 62.100 -0.006 0.000 1.139 133 T CB -0.235 68.614 68.868 -0.031 0.000 0.874 133 T HN 0.305 nan 8.240 nan 0.000 0.455 134 A N 1.535 124.328 122.820 -0.045 0.000 1.930 134 A HA -0.050 4.268 4.320 -0.004 0.000 0.217 134 A C 2.218 179.777 177.584 -0.042 0.000 1.175 134 A CA 1.744 53.739 52.037 -0.070 0.000 0.627 134 A CB -0.620 18.320 19.000 -0.101 0.000 0.815 134 A HN 0.444 nan 8.150 nan 0.000 0.443 135 M N 0.568 120.162 119.600 -0.009 0.000 2.086 135 M HA -0.127 4.351 4.480 -0.004 0.000 0.261 135 M C 1.394 177.705 176.300 0.018 0.000 1.067 135 M CA 2.162 57.469 55.300 0.011 0.000 1.116 135 M CB -0.806 31.818 32.600 0.039 0.000 1.348 135 M HN 0.336 nan 8.290 nan 0.000 0.407 136 N N 0.257 118.970 118.700 0.020 0.000 2.166 136 N HA -0.122 4.615 4.740 -0.004 0.000 0.186 136 N C 1.562 177.083 175.510 0.018 0.000 1.019 136 N CA 1.066 54.130 53.050 0.024 0.000 0.856 136 N CB -0.264 38.237 38.487 0.023 0.000 0.993 136 N HN 0.319 nan 8.380 nan 0.000 0.426 137 K N 0.752 121.153 120.400 0.003 0.000 2.057 137 K HA 0.004 4.321 4.320 -0.004 0.000 0.207 137 K C 2.043 178.660 176.600 0.028 0.000 1.049 137 K CA 0.610 56.898 56.287 0.002 0.000 0.931 137 K CB -0.573 31.907 32.500 -0.033 0.000 0.714 137 K HN 0.275 nan 8.250 nan 0.000 0.440 138 L N 0.572 121.804 121.223 0.015 0.000 2.093 138 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 138 L C 2.419 179.337 176.870 0.079 0.000 1.085 138 L CA 0.827 55.694 54.840 0.044 0.000 0.755 138 L CB -0.455 41.605 42.059 0.001 0.000 0.904 138 L HN 0.090 nan 8.230 nan 0.000 0.435 139 L N -0.401 120.854 121.223 0.053 0.000 2.093 139 L HA -0.156 4.181 4.340 -0.004 0.000 0.208 139 L C 2.893 179.786 176.870 0.038 0.000 1.085 139 L CA 1.036 55.905 54.840 0.049 0.000 0.755 139 L CB -0.693 41.394 42.059 0.047 0.000 0.904 139 L HN 0.220 nan 8.230 nan 0.000 0.435 140 A N -0.253 122.592 122.820 0.042 0.000 1.877 140 A HA -0.300 4.018 4.320 -0.004 0.000 0.216 140 A C 2.145 179.748 177.584 0.032 0.000 1.186 140 A CA 1.998 54.054 52.037 0.032 0.000 0.620 140 A CB -0.859 18.161 19.000 0.033 0.000 0.822 140 A HN 0.554 nan 8.150 nan 0.000 0.443 141 H N -0.134 118.927 119.070 -0.015 0.000 2.353 141 H HA 0.018 4.572 4.556 -0.005 0.000 0.300 141 H C 1.590 176.908 175.328 -0.017 0.000 1.090 141 H CA 1.911 57.946 56.048 -0.021 0.000 1.327 141 H CB -0.286 29.459 29.762 -0.028 0.000 1.383 141 H HN 0.352 nan 8.280 nan 0.000 0.508 142 L N -0.910 120.228 121.223 -0.142 0.000 2.291 142 L HA 0.100 4.437 4.340 -0.004 0.000 0.214 142 L C 1.624 178.421 176.870 -0.122 0.000 1.120 142 L CA 0.774 55.514 54.840 -0.167 0.000 0.799 142 L CB -0.024 42.026 42.059 -0.016 0.000 0.925 142 L HN 0.717 nan 8.230 nan 0.000 0.446 143 G N -0.537 108.215 108.800 -0.080 0.000 2.135 143 G HA2 0.062 4.019 3.960 -0.004 0.000 0.183 143 G HA3 0.062 4.019 3.960 -0.004 0.000 0.183 143 G C 0.438 175.334 174.900 -0.008 0.000 1.004 143 G CA -0.175 44.897 45.100 -0.047 0.000 0.677 143 G HN 0.826 nan 8.290 nan 0.000 0.512 144 G N -1.587 107.218 108.800 0.009 0.000 2.570 144 G HA2 0.329 4.287 3.960 -0.004 0.000 0.686 144 G HA3 0.329 4.287 3.960 -0.004 0.000 0.686 144 G C -1.195 173.736 174.900 0.052 0.000 1.257 144 G CA 0.104 45.221 45.100 0.029 0.000 0.846 144 G HN 0.434 nan 8.290 nan 0.000 0.627 145 P HA -0.022 nan 4.420 nan 0.000 0.218 145 P C 2.100 179.471 177.300 0.119 0.000 1.148 145 P CA 2.107 65.264 63.100 0.097 0.000 0.822 145 P CB -0.031 31.714 31.700 0.076 0.000 0.784 146 G N 0.018 108.870 108.800 0.086 0.000 2.442 146 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.219 146 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.219 146 G C 1.514 176.475 174.900 0.101 0.000 1.141 146 G CA 0.733 45.886 45.100 0.089 0.000 0.763 146 G HN 0.240 nan 8.290 nan 0.000 0.554 147 N N 0.080 118.830 118.700 0.085 0.000 2.512 147 N HA -0.026 4.711 4.740 -0.004 0.000 0.183 147 N C 2.110 177.696 175.510 0.126 0.000 1.073 147 N CA 0.443 53.544 53.050 0.086 0.000 0.911 147 N CB 0.204 38.718 38.487 0.046 0.000 0.964 147 N HN 0.242 nan 8.380 nan 0.000 0.447 148 V N 0.201 120.206 119.914 0.152 0.000 2.535 148 V HA -0.088 4.029 4.120 -0.004 0.000 0.246 148 V C 2.042 178.264 176.094 0.213 0.000 1.045 148 V CA 1.406 63.821 62.300 0.190 0.000 1.058 148 V CB -0.622 31.338 31.823 0.229 0.000 0.689 148 V HN 0.253 nan 8.190 nan 0.000 0.461 149 T N 0.724 115.441 114.554 0.271 0.000 2.821 149 T HA -0.123 4.225 4.350 -0.004 0.000 0.267 149 T C 2.071 176.855 174.700 0.139 0.000 1.046 149 T CA 1.547 63.823 62.100 0.294 0.000 1.139 149 T CB -0.357 68.677 68.868 0.277 0.000 0.871 149 T HN 0.532 nan 8.240 nan 0.000 0.454 150 A N 1.030 123.925 122.820 0.125 0.000 1.933 150 A HA -0.027 4.290 4.320 -0.004 0.000 0.218 150 A C 1.982 179.610 177.584 0.074 0.000 1.175 150 A CA 1.244 53.333 52.037 0.086 0.000 0.628 150 A CB -0.887 18.166 19.000 0.088 0.000 0.814 150 A HN 0.500 nan 8.150 nan 0.000 0.444 151 F N 1.082 121.016 119.950 -0.027 0.000 2.146 151 F HA 0.003 4.527 4.527 -0.005 0.000 0.298 151 F C 2.444 178.179 175.800 -0.107 0.000 1.096 151 F CA 0.924 58.891 58.000 -0.056 0.000 1.275 151 F CB -0.558 38.406 39.000 -0.060 0.000 1.008 151 F HN 0.241 nan 8.300 nan 0.000 0.480 152 A N 1.040 123.672 122.820 -0.312 0.000 1.908 152 A HA -0.215 4.102 4.320 -0.004 0.000 0.218 152 A C 2.367 179.765 177.584 -0.310 0.000 1.181 152 A CA 1.880 53.638 52.037 -0.465 0.000 0.627 152 A CB -0.763 17.926 19.000 -0.520 0.000 0.818 152 A HN 0.480 nan 8.150 nan 0.000 0.445 153 R N 0.208 120.613 120.500 -0.158 0.000 2.115 153 R HA -0.093 4.245 4.340 -0.004 0.000 0.230 153 R C 2.437 178.650 176.300 -0.145 0.000 1.111 153 R CA 1.458 57.498 56.100 -0.101 0.000 0.976 153 R CB -0.444 29.840 30.300 -0.026 0.000 0.870 153 R HN 0.725 nan 8.270 nan 0.000 0.445 154 S N 1.340 116.919 115.700 -0.202 0.000 2.474 154 S HA -0.083 4.385 4.470 -0.004 0.000 0.235 154 S C 1.790 176.241 174.600 -0.249 0.000 0.997 154 S CA 0.908 58.996 58.200 -0.187 0.000 0.949 154 S CB -0.451 62.665 63.200 -0.140 0.000 0.766 154 S HN 0.545 nan 8.310 nan 0.000 0.517 155 I N -3.216 117.135 120.570 -0.365 0.000 3.941 155 I HA 0.643 4.811 4.170 -0.004 0.000 0.335 155 I C 1.204 177.213 176.117 -0.180 0.000 1.402 155 I CA 0.002 61.124 61.300 -0.296 0.000 1.112 155 I CB -0.156 37.598 38.000 -0.411 0.000 1.043 155 I HN 0.296 nan 8.210 nan 0.000 0.395 156 G N 1.332 110.047 108.800 -0.142 0.000 2.157 156 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.239 156 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.239 156 G C -0.199 174.663 174.900 -0.064 0.000 0.982 156 G CA 0.235 45.284 45.100 -0.085 0.000 0.650 156 G HN 0.559 nan 8.290 nan 0.000 0.527 157 D N 1.390 121.741 120.400 -0.082 0.000 2.396 157 D HA 0.490 5.127 4.640 -0.004 0.000 0.225 157 D C 1.598 177.909 176.300 0.019 0.000 1.121 157 D CA 0.498 54.483 54.000 -0.025 0.000 0.853 157 D CB 0.729 41.505 40.800 -0.040 0.000 1.043 157 D HN 0.263 nan 8.370 nan 0.000 0.500 158 T N -0.319 114.257 114.554 0.037 0.000 3.145 158 T HA 0.099 4.446 4.350 -0.004 0.000 0.255 158 T C 1.182 175.928 174.700 0.077 0.000 1.039 158 T CA -0.099 62.031 62.100 0.050 0.000 0.928 158 T CB 0.310 69.195 68.868 0.027 0.000 1.029 158 T HN 0.183 nan 8.240 nan 0.000 0.554 159 T N 0.831 115.450 114.554 0.108 0.000 3.046 159 T HA 0.295 4.642 4.350 -0.004 0.000 0.242 159 T C 0.187 174.981 174.700 0.156 0.000 1.018 159 T CA -0.463 61.704 62.100 0.112 0.000 1.131 159 T CB -0.239 68.694 68.868 0.109 0.000 0.904 159 T HN 0.455 nan 8.240 nan 0.000 0.459 160 F N 4.907 124.884 119.950 0.045 0.000 2.602 160 F HA 0.263 4.788 4.527 -0.003 0.000 0.367 160 F C 0.566 176.394 175.800 0.047 0.000 1.126 160 F CA -0.518 57.517 58.000 0.057 0.000 1.321 160 F CB 0.354 39.389 39.000 0.058 0.000 1.094 160 F HN 0.077 nan 8.300 nan 0.000 0.594 161 R N 5.760 126.071 120.500 -0.315 0.000 2.522 161 R HA 0.600 4.937 4.340 -0.004 0.000 0.273 161 R C -2.553 173.550 176.300 -0.329 0.000 1.133 161 R CA -1.112 54.919 56.100 -0.116 0.000 0.969 161 R CB 0.930 31.206 30.300 -0.040 0.000 1.235 161 R HN 0.639 nan 8.270 nan 0.000 0.433 162 L N 2.842 124.020 121.223 -0.075 0.000 2.319 162 L HA 0.455 4.792 4.340 -0.004 0.000 0.281 162 L C -0.736 176.146 176.870 0.020 0.000 1.005 162 L CA 0.117 54.929 54.840 -0.047 0.000 0.828 162 L CB 1.850 43.993 42.059 0.139 0.000 1.227 162 L HN 0.825 nan 8.230 nan 0.000 0.415 163 D N 2.625 123.017 120.400 -0.013 0.000 2.423 163 D HA 0.220 4.858 4.640 -0.004 0.000 0.212 163 D C 0.068 176.375 176.300 0.012 0.000 1.060 163 D CA 0.341 54.344 54.000 0.004 0.000 0.872 163 D CB 0.490 41.283 40.800 -0.011 0.000 1.012 163 D HN 0.383 nan 8.370 nan 0.000 0.503 164 R N -0.008 120.498 120.500 0.010 0.000 2.888 164 R HA 0.548 4.886 4.340 -0.004 0.000 0.264 164 R C -0.841 175.475 176.300 0.027 0.000 1.045 164 R CA -1.020 55.090 56.100 0.017 0.000 0.962 164 R CB 1.349 31.655 30.300 0.011 0.000 1.210 164 R HN -0.139 nan 8.270 nan 0.000 0.479 165 K N -0.043 120.375 120.400 0.030 0.000 2.393 165 K HA 0.344 4.661 4.320 -0.004 0.000 0.241 165 K C -0.485 176.137 176.600 0.037 0.000 1.055 165 K CA -0.860 55.449 56.287 0.036 0.000 0.951 165 K CB 0.401 32.922 32.500 0.035 0.000 1.285 165 K HN 0.140 nan 8.250 nan 0.000 0.500 166 E N 1.507 121.734 120.200 0.043 0.000 2.384 166 E HA 0.060 4.408 4.350 -0.004 0.000 0.266 166 E C -1.736 174.893 176.600 0.049 0.000 1.012 166 E CA -1.596 54.834 56.400 0.051 0.000 0.901 166 E CB 0.509 30.247 29.700 0.064 0.000 0.967 166 E HN 0.509 nan 8.360 nan 0.000 0.435 167 P HA 0.170 nan 4.420 nan 0.000 0.282 167 P C 0.200 177.528 177.300 0.045 0.000 1.373 167 P CA 0.090 63.224 63.100 0.055 0.000 1.001 167 P CB 0.695 32.435 31.700 0.067 0.000 1.489 168 E N 1.007 121.230 120.200 0.037 0.000 2.204 168 E HA -0.140 4.207 4.350 -0.004 0.000 0.195 168 E C 1.739 178.355 176.600 0.026 0.000 0.990 168 E CA 1.061 57.480 56.400 0.031 0.000 0.821 168 E CB -1.106 28.609 29.700 0.025 0.000 0.750 168 E HN 0.299 nan 8.360 nan 0.000 0.477 169 L N -1.170 120.066 121.223 0.021 0.000 2.633 169 L HA 0.017 4.355 4.340 -0.004 0.000 0.235 169 L C 0.520 177.394 176.870 0.006 0.000 1.163 169 L CA 1.412 56.256 54.840 0.007 0.000 0.859 169 L CB -0.528 41.534 42.059 0.004 0.000 0.973 169 L HN -0.050 nan 8.230 nan 0.000 0.451 170 N N -0.647 118.069 118.700 0.027 0.000 2.230 170 N HA -0.016 4.721 4.740 -0.004 0.000 0.202 170 N C 1.419 176.971 175.510 0.070 0.000 1.119 170 N CA 0.571 53.646 53.050 0.041 0.000 0.851 170 N CB 0.131 38.650 38.487 0.052 0.000 0.990 170 N HN 0.575 nan 8.380 nan 0.000 0.497 171 T N -1.469 113.123 114.554 0.063 0.000 2.833 171 T HA -0.096 4.252 4.350 -0.004 0.000 0.269 171 T C 1.499 176.288 174.700 0.148 0.000 1.054 171 T CA 0.742 62.904 62.100 0.103 0.000 1.135 171 T CB -0.400 68.512 68.868 0.074 0.000 0.869 171 T HN 0.195 nan 8.240 nan 0.000 0.466 172 A N 0.939 123.792 122.820 0.055 0.000 2.665 172 A HA -0.145 4.173 4.320 -0.004 0.000 0.301 172 A C 0.419 177.890 177.584 -0.189 0.000 1.509 172 A CA 0.738 52.769 52.037 -0.011 0.000 0.789 172 A CB -2.656 16.386 19.000 0.071 0.000 1.024 172 A HN 0.787 nan 8.150 nan 0.000 0.460 173 I N 0.243 120.696 120.570 -0.195 0.000 2.598 173 I HA 0.134 4.301 4.170 -0.004 0.000 0.284 173 I C -1.738 174.110 176.117 -0.448 0.000 1.140 173 I CA -1.660 59.401 61.300 -0.399 0.000 1.420 173 I CB 0.403 38.321 38.000 -0.136 0.000 1.387 173 I HN 0.124 nan 8.210 nan 0.000 0.553 174 P HA 0.019 nan 4.420 nan 0.000 0.264 174 P C 0.852 178.001 177.300 -0.252 0.000 1.193 174 P CA 0.768 63.624 63.100 -0.407 0.000 0.763 174 P CB 0.648 32.112 31.700 -0.392 0.000 0.810 175 G N 2.242 110.915 108.800 -0.211 0.000 2.284 175 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.247 175 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.247 175 G C 0.242 175.064 174.900 -0.130 0.000 1.012 175 G CA 0.044 45.053 45.100 -0.152 0.000 0.618 175 G HN 0.632 nan 8.290 nan 0.000 0.521 176 D N 1.274 121.589 120.400 -0.141 0.000 2.348 176 D HA 0.382 5.020 4.640 -0.004 0.000 0.253 176 D C 1.424 177.662 176.300 -0.104 0.000 1.161 176 D CA -0.144 53.791 54.000 -0.108 0.000 0.876 176 D CB 0.544 41.282 40.800 -0.103 0.000 1.160 176 D HN 0.467 nan 8.370 nan 0.000 0.459 177 E N 2.791 122.942 120.200 -0.081 0.000 2.447 177 E HA 0.020 4.367 4.350 -0.004 0.000 0.195 177 E C 0.321 176.877 176.600 -0.073 0.000 1.028 177 E CA -0.026 56.330 56.400 -0.075 0.000 0.876 177 E CB 0.468 30.134 29.700 -0.057 0.000 0.885 177 E HN 0.342 nan 8.360 nan 0.000 0.500 178 R N 2.068 122.528 120.500 -0.068 0.000 2.623 178 R HA -0.030 4.307 4.340 -0.004 0.000 0.271 178 R C -0.064 176.182 176.300 -0.090 0.000 1.043 178 R CA 0.262 56.323 56.100 -0.066 0.000 1.083 178 R CB 0.132 30.403 30.300 -0.047 0.000 0.974 178 R HN 0.048 nan 8.270 nan 0.000 0.436 179 D N 0.574 120.905 120.400 -0.115 0.000 2.689 179 D HA -0.168 4.469 4.640 -0.004 0.000 0.237 179 D C -0.098 176.090 176.300 -0.187 0.000 1.148 179 D CA 1.751 55.653 54.000 -0.164 0.000 0.656 179 D CB -0.945 39.792 40.800 -0.105 0.000 1.050 179 D HN 0.755 nan 8.370 nan 0.000 0.426 180 T N -4.009 110.430 114.554 -0.193 0.000 2.864 180 T HA 0.795 5.142 4.350 -0.004 0.000 0.289 180 T C -0.018 174.612 174.700 -0.117 0.000 1.082 180 T CA -0.352 61.668 62.100 -0.133 0.000 1.009 180 T CB 3.697 72.517 68.868 -0.079 0.000 1.234 180 T HN 0.086 nan 8.240 nan 0.000 0.526 181 T N -0.375 114.200 114.554 0.035 0.000 2.663 181 T HA 0.591 4.938 4.350 -0.004 0.000 0.305 181 T C -1.414 173.450 174.700 0.273 0.000 1.660 181 T CA -0.150 62.029 62.100 0.132 0.000 0.976 181 T CB 0.963 69.936 68.868 0.174 0.000 1.705 181 T HN 1.371 nan 8.240 nan 0.000 0.494 182 S N 1.046 116.896 115.700 0.248 0.000 2.638 182 S HA 0.639 5.106 4.470 -0.004 0.000 0.298 182 S C -2.176 172.535 174.600 0.185 0.000 1.111 182 S CA -1.213 57.149 58.200 0.271 0.000 1.027 182 S CB 1.541 64.843 63.200 0.171 0.000 1.064 182 S HN 0.480 nan 8.310 nan 0.000 0.525 183 P HA -0.071 nan 4.420 nan 0.000 0.215 183 P C 1.597 178.832 177.300 -0.108 0.000 1.153 183 P CA 0.468 63.450 63.100 -0.197 0.000 0.853 183 P CB 0.017 31.590 31.700 -0.213 0.000 0.788 184 L N -0.371 120.840 121.223 -0.020 0.000 2.056 184 L HA -0.018 4.319 4.340 -0.004 0.000 0.207 184 L C 2.177 179.049 176.870 0.003 0.000 1.078 184 L CA 1.895 56.727 54.840 -0.013 0.000 0.749 184 L CB -1.594 40.469 42.059 0.008 0.000 0.901 184 L HN -0.135 nan 8.230 nan 0.000 0.433 185 A N -0.933 121.911 122.820 0.039 0.000 1.933 185 A HA -0.235 4.083 4.320 -0.004 0.000 0.218 185 A C 2.290 179.913 177.584 0.064 0.000 1.175 185 A CA 2.092 54.165 52.037 0.059 0.000 0.628 185 A CB -0.622 18.438 19.000 0.101 0.000 0.814 185 A HN 0.519 nan 8.150 nan 0.000 0.444 186 M N -0.142 119.499 119.600 0.068 0.000 2.254 186 M HA 0.146 4.623 4.480 -0.004 0.000 0.265 186 M C 2.091 178.392 176.300 0.001 0.000 1.066 186 M CA 1.360 56.704 55.300 0.074 0.000 1.123 186 M CB -0.544 32.105 32.600 0.081 0.000 1.388 186 M HN 0.354 nan 8.290 nan 0.000 0.425 187 A N 0.121 122.912 122.820 -0.049 0.000 1.877 187 A HA -0.191 4.126 4.320 -0.004 0.000 0.216 187 A C 2.170 179.728 177.584 -0.043 0.000 1.186 187 A CA 1.945 53.943 52.037 -0.065 0.000 0.620 187 A CB -0.633 18.318 19.000 -0.082 0.000 0.822 187 A HN 0.559 nan 8.150 nan 0.000 0.443 188 K N -0.101 120.281 120.400 -0.029 0.000 2.063 188 K HA -0.096 4.221 4.320 -0.004 0.000 0.208 188 K C 2.392 178.976 176.600 -0.027 0.000 1.048 188 K CA 1.596 57.866 56.287 -0.028 0.000 0.928 188 K CB -0.235 32.252 32.500 -0.020 0.000 0.713 188 K HN 0.418 nan 8.250 nan 0.000 0.442 189 S N 1.343 117.033 115.700 -0.016 0.000 2.368 189 S HA -0.120 4.347 4.470 -0.004 0.000 0.225 189 S C 1.822 176.418 174.600 -0.006 0.000 1.030 189 S CA 0.913 59.099 58.200 -0.025 0.000 0.999 189 S CB -0.220 62.967 63.200 -0.023 0.000 0.844 189 S HN 0.171 nan 8.310 nan 0.000 0.459 190 L N 2.148 123.374 121.223 0.006 0.000 2.131 190 L HA -0.003 4.334 4.340 -0.004 0.000 0.210 190 L C 2.281 179.148 176.870 -0.004 0.000 1.092 190 L CA 1.612 56.462 54.840 0.015 0.000 0.759 190 L CB -0.481 41.581 42.059 0.006 0.000 0.903 190 L HN 0.167 nan 8.230 nan 0.000 0.435 191 R N -0.408 120.074 120.500 -0.029 0.000 2.066 191 R HA -0.166 4.171 4.340 -0.004 0.000 0.232 191 R C 2.243 178.531 176.300 -0.020 0.000 1.131 191 R CA 1.655 57.729 56.100 -0.043 0.000 0.955 191 R CB -0.126 30.140 30.300 -0.057 0.000 0.851 191 R HN 0.330 nan 8.270 nan 0.000 0.432 192 K N 0.217 120.607 120.400 -0.017 0.000 2.147 192 K HA -0.097 4.220 4.320 -0.004 0.000 0.205 192 K C 2.050 178.659 176.600 0.015 0.000 1.049 192 K CA 1.240 57.520 56.287 -0.011 0.000 0.936 192 K CB -0.028 32.453 32.500 -0.032 0.000 0.722 192 K HN 0.229 nan 8.250 nan 0.000 0.446 193 L N 0.243 121.486 121.223 0.033 0.000 2.179 193 L HA -0.086 4.252 4.340 -0.004 0.000 0.208 193 L C 2.469 179.386 176.870 0.079 0.000 1.096 193 L CA 1.281 56.166 54.840 0.076 0.000 0.779 193 L CB -0.418 41.707 42.059 0.109 0.000 0.922 193 L HN 0.305 nan 8.230 nan 0.000 0.443 194 T N -4.128 110.467 114.554 0.068 0.000 3.015 194 T HA 0.199 4.547 4.350 -0.004 0.000 0.250 194 T C 1.465 176.226 174.700 0.101 0.000 1.057 194 T CA 0.166 62.324 62.100 0.097 0.000 1.066 194 T CB 0.253 69.186 68.868 0.109 0.000 0.959 194 T HN 0.179 nan 8.240 nan 0.000 0.488 195 L N -0.317 120.939 121.223 0.055 0.000 2.854 195 L HA 0.494 4.831 4.340 -0.004 0.000 0.249 195 L C 1.750 178.637 176.870 0.028 0.000 1.091 195 L CA -0.087 54.783 54.840 0.051 0.000 0.935 195 L CB 0.022 42.086 42.059 0.008 0.000 1.367 195 L HN 0.360 nan 8.230 nan 0.000 0.524 196 G N -0.600 108.209 108.800 0.016 0.000 2.509 196 G HA2 0.108 4.065 3.960 -0.004 0.000 0.269 196 G HA3 0.108 4.065 3.960 -0.004 0.000 0.269 196 G C -0.327 174.582 174.900 0.014 0.000 1.416 196 G CA -0.167 44.937 45.100 0.007 0.000 1.052 196 G HN 0.027 nan 8.290 nan 0.000 0.542 197 D N 0.069 120.473 120.400 0.006 0.000 2.525 197 D HA 0.272 4.909 4.640 -0.004 0.000 0.229 197 D C 1.805 178.113 176.300 0.014 0.000 1.202 197 D CA 0.224 54.230 54.000 0.010 0.000 0.828 197 D CB 0.745 41.547 40.800 0.003 0.000 1.008 197 D HN 0.299 nan 8.370 nan 0.000 0.493 198 A N 0.048 122.879 122.820 0.018 0.000 2.014 198 A HA 0.057 4.374 4.320 -0.004 0.000 0.218 198 A C 1.033 178.666 177.584 0.080 0.000 1.163 198 A CA 0.764 52.815 52.037 0.025 0.000 0.652 198 A CB 0.122 19.128 19.000 0.009 0.000 0.808 198 A HN 0.216 nan 8.150 nan 0.000 0.449 199 L N -1.862 119.407 121.223 0.077 0.000 2.323 199 L HA 0.679 5.016 4.340 -0.004 0.000 0.265 199 L C 0.346 177.242 176.870 0.043 0.000 1.012 199 L CA -1.009 53.880 54.840 0.081 0.000 0.820 199 L CB 1.889 44.002 42.059 0.089 0.000 1.334 199 L HN 0.144 nan 8.230 nan 0.000 0.427 200 A N 0.492 123.330 122.820 0.031 0.000 2.313 200 A HA 0.500 4.817 4.320 -0.004 0.000 0.261 200 A C 1.225 178.810 177.584 0.002 0.000 1.090 200 A CA 0.344 52.388 52.037 0.012 0.000 0.807 200 A CB 0.355 19.358 19.000 0.005 0.000 1.055 200 A HN 0.947 nan 8.150 nan 0.000 0.492 201 G N 0.648 109.444 108.800 -0.006 0.000 2.631 201 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.219 201 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.219 201 G C -0.626 174.255 174.900 -0.032 0.000 1.214 201 G CA 1.774 46.865 45.100 -0.015 0.000 0.785 201 G HN 0.605 nan 8.290 nan 0.000 0.596 202 P HA -0.083 nan 4.420 nan 0.000 0.215 202 P C 1.876 179.125 177.300 -0.084 0.000 1.157 202 P CA 1.518 64.580 63.100 -0.063 0.000 0.868 202 P CB -0.048 31.620 31.700 -0.053 0.000 0.788 203 Q N -0.938 118.828 119.800 -0.057 0.000 2.084 203 Q HA -0.125 4.212 4.340 -0.004 0.000 0.202 203 Q C 2.303 178.272 176.000 -0.051 0.000 0.978 203 Q CA 1.426 57.195 55.803 -0.057 0.000 0.844 203 Q CB -0.763 27.969 28.738 -0.009 0.000 0.898 203 Q HN 0.173 nan 8.270 nan 0.000 0.426 204 R N -0.129 120.358 120.500 -0.021 0.000 2.092 204 R HA -0.061 4.277 4.340 -0.004 0.000 0.231 204 R C 1.939 178.225 176.300 -0.024 0.000 1.119 204 R CA 1.245 57.347 56.100 0.003 0.000 0.970 204 R CB -0.233 30.079 30.300 0.021 0.000 0.864 204 R HN 0.279 nan 8.270 nan 0.000 0.440 205 A N 0.295 123.076 122.820 -0.064 0.000 1.969 205 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 205 A C 2.023 179.505 177.584 -0.171 0.000 1.169 205 A CA 1.341 53.321 52.037 -0.095 0.000 0.635 205 A CB -0.405 18.535 19.000 -0.101 0.000 0.810 205 A HN 0.410 nan 8.150 nan 0.000 0.445 206 Q N -0.605 119.038 119.800 -0.261 0.000 2.123 206 Q HA -0.081 4.256 4.340 -0.004 0.000 0.199 206 Q C 1.804 177.501 176.000 -0.505 0.000 0.966 206 Q CA 1.509 56.990 55.803 -0.537 0.000 0.845 206 Q CB -0.460 27.849 28.738 -0.713 0.000 0.907 206 Q HN 0.488 nan 8.270 nan 0.000 0.439 207 L N -0.647 120.478 121.223 -0.165 0.000 2.027 207 L HA -0.078 4.260 4.340 -0.004 0.000 0.206 207 L C 2.064 179.012 176.870 0.130 0.000 1.074 207 L CA 1.516 56.421 54.840 0.110 0.000 0.745 207 L CB -0.834 41.312 42.059 0.145 0.000 0.898 207 L HN 0.140 nan 8.230 nan 0.000 0.433 208 V N 0.052 120.006 119.914 0.067 0.000 2.287 208 V HA -0.331 3.787 4.120 -0.004 0.000 0.248 208 V C 2.371 178.504 176.094 0.064 0.000 1.053 208 V CA 2.075 64.440 62.300 0.108 0.000 1.027 208 V CB -0.802 31.074 31.823 0.088 0.000 0.646 208 V HN 0.583 nan 8.190 nan 0.000 0.447 209 D N -1.175 119.201 120.400 -0.040 0.000 2.123 209 D HA -0.226 4.412 4.640 -0.004 0.000 0.196 209 D C 1.975 178.324 176.300 0.082 0.000 0.992 209 D CA 1.504 55.472 54.000 -0.053 0.000 0.833 209 D CB -0.127 40.567 40.800 -0.176 0.000 0.954 209 D HN 0.460 nan 8.370 nan 0.000 0.455 210 W N 0.647 121.961 121.300 0.022 0.000 2.355 210 W HA -0.033 4.625 4.660 -0.003 0.000 0.309 210 W C 2.290 178.825 176.519 0.027 0.000 1.206 210 W CA 0.466 57.825 57.345 0.023 0.000 1.284 210 W CB -1.111 28.364 29.460 0.026 0.000 1.145 210 W HN 0.147 nan 8.180 nan 0.000 0.502 211 L N 0.122 121.514 121.223 0.282 0.000 2.083 211 L HA -0.219 4.119 4.340 -0.004 0.000 0.209 211 L C 2.324 179.283 176.870 0.148 0.000 1.083 211 L CA 1.403 56.356 54.840 0.188 0.000 0.752 211 L CB -0.815 41.356 42.059 0.187 0.000 0.899 211 L HN -0.094 nan 8.230 nan 0.000 0.433 212 K N -0.151 120.334 120.400 0.143 0.000 2.283 212 K HA -0.071 4.246 4.320 -0.004 0.000 0.202 212 K C 1.747 178.395 176.600 0.079 0.000 1.048 212 K CA 1.015 57.365 56.287 0.105 0.000 0.948 212 K CB -0.208 32.325 32.500 0.055 0.000 0.742 212 K HN 0.366 nan 8.250 nan 0.000 0.458 213 G N 0.907 109.764 108.800 0.095 0.000 3.141 213 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.218 213 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.218 213 G C 0.045 174.946 174.900 0.001 0.000 1.170 213 G CA -0.427 44.713 45.100 0.066 0.000 0.769 213 G HN 0.177 nan 8.290 nan 0.000 0.546 214 N N 0.826 119.528 118.700 0.003 0.000 2.458 214 N HA 0.102 4.840 4.740 -0.004 0.000 0.258 214 N C 1.504 176.952 175.510 -0.103 0.000 1.219 214 N CA 0.979 53.991 53.050 -0.063 0.000 0.902 214 N CB 0.981 39.460 38.487 -0.014 0.000 1.076 214 N HN 0.012 nan 8.380 nan 0.000 0.455 215 T N -1.868 112.559 114.554 -0.212 0.000 3.054 215 T HA 0.046 4.394 4.350 -0.004 0.000 0.255 215 T C 1.069 175.713 174.700 -0.094 0.000 1.035 215 T CA 0.451 62.444 62.100 -0.177 0.000 0.941 215 T CB -0.451 68.224 68.868 -0.321 0.000 1.026 215 T HN 0.556 nan 8.240 nan 0.000 0.533 216 T N -2.436 112.071 114.554 -0.079 0.000 3.085 216 T HA 0.394 4.742 4.350 -0.004 0.000 0.264 216 T C 1.650 176.327 174.700 -0.038 0.000 1.019 216 T CA 0.243 62.318 62.100 -0.042 0.000 0.910 216 T CB 0.119 68.963 68.868 -0.041 0.000 1.059 216 T HN 0.322 nan 8.240 nan 0.000 0.542 217 G N 0.307 109.091 108.800 -0.025 0.000 3.337 217 G HA2 0.423 4.380 3.960 -0.004 0.000 0.246 217 G HA3 0.423 4.380 3.960 -0.004 0.000 0.246 217 G C 1.262 176.159 174.900 -0.004 0.000 1.131 217 G CA 0.088 45.180 45.100 -0.013 0.000 0.773 217 G HN 0.504 nan 8.290 nan 0.000 0.544 218 G N 0.944 109.742 108.800 -0.003 0.000 2.469 218 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.220 218 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.220 218 G C 1.514 176.414 174.900 0.000 0.000 1.136 218 G CA 0.759 45.861 45.100 0.003 0.000 0.759 218 G HN 0.470 nan 8.290 nan 0.000 0.562 219 Q N 0.206 120.004 119.800 -0.003 0.000 2.320 219 Q HA 0.348 4.685 4.340 -0.004 0.000 0.201 219 Q C 1.579 177.573 176.000 -0.010 0.000 0.910 219 Q CA -0.030 55.771 55.803 -0.004 0.000 0.946 219 Q CB 0.828 29.569 28.738 0.005 0.000 1.062 219 Q HN 0.419 nan 8.270 nan 0.000 0.503 220 S N -0.878 114.815 115.700 -0.011 0.000 3.997 220 S HA 0.277 4.745 4.470 -0.004 0.000 0.204 220 S C 1.460 176.051 174.600 -0.015 0.000 1.001 220 S CA -0.575 57.617 58.200 -0.013 0.000 1.662 220 S CB -0.276 62.918 63.200 -0.010 0.000 0.765 220 S HN 0.126 nan 8.310 nan 0.000 0.681 221 I N 1.723 122.288 120.570 -0.008 0.000 2.194 221 I HA -0.261 3.907 4.170 -0.004 0.000 0.246 221 I C 2.707 178.824 176.117 0.001 0.000 1.093 221 I CA 1.432 62.728 61.300 -0.006 0.000 1.355 221 I CB -0.391 37.612 38.000 0.004 0.000 1.046 221 I HN 0.366 nan 8.210 nan 0.000 0.413 222 R N 0.641 121.147 120.500 0.011 0.000 2.096 222 R HA -0.184 4.154 4.340 -0.004 0.000 0.240 222 R C 2.376 178.669 176.300 -0.012 0.000 1.139 222 R CA 1.634 57.744 56.100 0.016 0.000 0.952 222 R CB -0.536 29.779 30.300 0.024 0.000 0.854 222 R HN 0.386 nan 8.270 nan 0.000 0.436 223 A N 0.286 123.095 122.820 -0.018 0.000 2.131 223 A HA -0.068 4.249 4.320 -0.004 0.000 0.220 223 A C 1.933 179.486 177.584 -0.053 0.000 1.158 223 A CA 1.594 53.613 52.037 -0.031 0.000 0.665 223 A CB -0.453 18.532 19.000 -0.025 0.000 0.795 223 A HN 0.483 nan 8.150 nan 0.000 0.460 224 G N -1.204 107.562 108.800 -0.058 0.000 3.233 224 G HA2 0.463 4.420 3.960 -0.004 0.000 0.234 224 G HA3 0.463 4.420 3.960 -0.004 0.000 0.234 224 G C 0.185 175.010 174.900 -0.125 0.000 1.137 224 G CA -0.215 44.838 45.100 -0.079 0.000 0.763 224 G HN 0.340 nan 8.290 nan 0.000 0.549 225 L N -0.131 121.004 121.223 -0.147 0.000 2.323 225 L HA 0.458 4.796 4.340 -0.004 0.000 0.265 225 L C -2.423 174.203 176.870 -0.407 0.000 1.012 225 L CA -2.414 52.245 54.840 -0.303 0.000 0.820 225 L CB 2.019 43.997 42.059 -0.134 0.000 1.334 225 L HN -0.233 nan 8.230 nan 0.000 0.427 226 P HA -0.000 nan 4.420 nan 0.000 0.262 226 P C 0.262 177.391 177.300 -0.285 0.000 1.182 226 P CA 0.095 62.839 63.100 -0.593 0.000 0.761 226 P CB 0.929 31.986 31.700 -1.072 0.000 0.795 227 A N 3.939 126.738 122.820 -0.035 0.000 2.032 227 A HA -0.237 4.080 4.320 -0.004 0.000 0.221 227 A C 1.652 179.331 177.584 0.158 0.000 1.165 227 A CA 1.771 53.841 52.037 0.055 0.000 0.645 227 A CB -1.220 17.812 19.000 0.053 0.000 0.807 227 A HN 0.768 nan 8.150 nan 0.000 0.453 228 H N -3.890 115.211 119.070 0.051 0.000 2.539 228 H HA 0.017 4.570 4.556 -0.004 0.000 0.267 228 H C -0.320 175.198 175.328 0.316 0.000 0.982 228 H CA -0.377 55.763 56.048 0.153 0.000 1.146 228 H CB -0.633 29.216 29.762 0.144 0.000 1.382 228 H HN 0.489 nan 8.280 nan 0.000 0.577 229 W N 2.045 123.178 121.300 -0.278 0.000 2.216 229 W HA 0.295 4.953 4.660 -0.005 0.000 0.326 229 W C -0.037 176.480 176.519 -0.005 0.000 1.319 229 W CA -0.919 56.317 57.345 -0.182 0.000 1.213 229 W CB 0.559 29.924 29.460 -0.158 0.000 1.171 229 W HN -0.212 nan 8.180 nan 0.000 0.557 230 V N 4.960 125.022 119.914 0.247 0.000 2.498 230 V HA 0.398 4.515 4.120 -0.004 0.000 0.279 230 V C 0.051 176.361 176.094 0.360 0.000 1.048 230 V CA -0.681 61.753 62.300 0.222 0.000 0.967 230 V CB 0.841 32.719 31.823 0.091 0.000 0.988 230 V HN 0.246 nan 8.190 nan 0.000 0.473 231 V N 3.286 123.369 119.914 0.282 0.000 2.760 231 V HA 0.795 4.913 4.120 -0.004 0.000 0.309 231 V C 0.295 176.538 176.094 0.248 0.000 1.077 231 V CA -0.450 62.023 62.300 0.287 0.000 0.910 231 V CB 2.187 34.122 31.823 0.187 0.000 1.008 231 V HN 0.956 nan 8.190 nan 0.000 0.424 232 G N 2.740 111.708 108.800 0.280 0.000 2.478 232 G HA2 0.768 4.725 3.960 -0.004 0.000 0.317 232 G HA3 0.768 4.725 3.960 -0.004 0.000 0.317 232 G C -1.387 173.595 174.900 0.137 0.000 1.259 232 G CA -0.238 44.993 45.100 0.219 0.000 0.933 232 G HN 0.798 nan 8.290 nan 0.000 0.478 233 D N 0.326 120.788 120.400 0.103 0.000 2.665 233 D HA 0.570 5.208 4.640 -0.004 0.000 0.287 233 D C -1.445 174.892 176.300 0.062 0.000 1.266 233 D CA -0.863 53.180 54.000 0.072 0.000 0.830 233 D CB 2.393 43.225 40.800 0.052 0.000 1.356 233 D HN 0.300 nan 8.370 nan 0.000 0.437 234 K N 0.510 120.943 120.400 0.055 0.000 2.565 234 K HA 0.418 4.735 4.320 -0.004 0.000 0.249 234 K C -0.790 175.834 176.600 0.041 0.000 0.958 234 K CA -0.297 56.019 56.287 0.048 0.000 0.806 234 K CB 1.528 34.070 32.500 0.069 0.000 1.194 234 K HN 0.618 nan 8.250 nan 0.000 0.434 235 T N -0.250 114.310 114.554 0.009 0.000 2.849 235 T HA 0.863 5.210 4.350 -0.004 0.000 0.276 235 T C 0.299 174.977 174.700 -0.037 0.000 0.971 235 T CA -0.647 61.444 62.100 -0.015 0.000 0.949 235 T CB 1.526 70.359 68.868 -0.059 0.000 1.093 235 T HN 0.600 nan 8.240 nan 0.000 0.545 236 G N -1.182 107.569 108.800 -0.082 0.000 2.766 236 G HA2 0.665 4.622 3.960 -0.004 0.000 0.297 236 G HA3 0.665 4.622 3.960 -0.004 0.000 0.297 236 G C -1.564 173.187 174.900 -0.249 0.000 1.431 236 G CA -0.579 44.443 45.100 -0.130 0.000 1.042 236 G HN 1.087 nan 8.290 nan 0.000 0.542 237 A N 0.410 122.995 122.820 -0.391 0.000 2.476 237 A HA 0.775 5.092 4.320 -0.004 0.000 0.280 237 A C -0.031 177.320 177.584 -0.388 0.000 1.081 237 A CA -0.117 51.484 52.037 -0.727 0.000 0.753 237 A CB 0.258 18.299 19.000 -1.597 0.000 1.248 237 A HN 2.257 nan 8.150 nan 0.000 0.424 241 Y N 0.766 121.072 120.300 0.010 0.000 3.825 241 Y HA -0.107 4.442 4.550 -0.002 0.000 0.221 241 Y C 1.346 177.242 175.900 -0.008 0.000 1.195 241 Y CA 1.359 59.446 58.100 -0.022 0.000 1.699 241 Y CB -1.626 36.814 38.460 -0.035 0.000 1.531 241 Y HN 0.864 nan 8.280 nan 0.000 0.640 242 G N 0.007 108.853 108.800 0.076 0.000 2.296 242 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.282 242 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.282 242 G C 0.260 175.362 174.900 0.336 0.000 1.014 242 G CA 0.628 45.808 45.100 0.133 0.000 0.812 242 G HN 0.570 nan 8.290 nan 0.000 0.508 243 T N 1.463 116.210 114.554 0.322 0.000 2.817 243 T HA 0.447 4.794 4.350 -0.004 0.000 0.295 243 T C 0.523 175.383 174.700 0.266 0.000 0.958 243 T CA 0.970 63.206 62.100 0.228 0.000 1.157 243 T CB 0.824 69.776 68.868 0.139 0.000 0.898 243 T HN 0.313 nan 8.240 nan 0.000 0.536 244 T N 5.631 120.352 114.554 0.278 0.000 2.864 244 T HA 0.456 4.804 4.350 -0.004 0.000 0.299 244 T C -0.240 174.562 174.700 0.169 0.000 1.011 244 T CA -1.018 61.201 62.100 0.199 0.000 0.975 244 T CB 0.743 69.806 68.868 0.325 0.000 0.962 244 T HN 0.413 nan 8.240 nan 0.000 0.448 245 N N 2.055 120.799 118.700 0.072 0.000 2.381 245 N HA 0.752 5.490 4.740 -0.004 0.000 0.294 245 N C -1.421 174.161 175.510 0.120 0.000 1.216 245 N CA -0.687 52.458 53.050 0.158 0.000 0.803 245 N CB 2.185 40.736 38.487 0.106 0.000 1.372 245 N HN 0.605 nan 8.380 nan 0.000 0.500 246 D N 0.162 120.664 120.400 0.171 0.000 2.787 246 D HA 0.403 5.040 4.640 -0.004 0.000 0.215 246 D C -1.354 174.978 176.300 0.053 0.000 1.246 246 D CA -0.463 53.588 54.000 0.085 0.000 0.798 246 D CB 1.189 42.010 40.800 0.035 0.000 1.649 246 D HN 0.498 nan 8.370 nan 0.000 0.507 247 I N -0.105 120.491 120.570 0.044 0.000 2.582 247 I HA 1.012 5.180 4.170 -0.004 0.000 0.292 247 I C -1.163 174.957 176.117 0.005 0.000 1.066 247 I CA -0.730 60.566 61.300 -0.006 0.000 1.053 247 I CB 1.993 40.004 38.000 0.019 0.000 1.241 247 I HN 0.447 nan 8.210 nan 0.000 0.421 248 A N 4.655 127.460 122.820 -0.024 0.000 2.609 248 A HA 0.813 5.130 4.320 -0.004 0.000 0.291 248 A C -1.578 175.963 177.584 -0.073 0.000 1.096 248 A CA -0.663 51.365 52.037 -0.015 0.000 0.684 248 A CB 1.969 20.973 19.000 0.006 0.000 1.282 248 A HN 0.587 nan 8.150 nan 0.000 0.412 249 V N 1.500 121.359 119.914 -0.092 0.000 2.409 249 V HA 0.514 4.631 4.120 -0.004 0.000 0.291 249 V C -0.615 175.267 176.094 -0.353 0.000 1.020 249 V CA -0.111 62.005 62.300 -0.306 0.000 0.848 249 V CB 1.022 32.627 31.823 -0.364 0.000 0.990 249 V HN 0.631 nan 8.190 nan 0.000 0.430 250 I N 3.736 124.036 120.570 -0.449 0.000 2.433 250 I HA 0.418 4.585 4.170 -0.004 0.000 0.292 250 I C -0.790 175.051 176.117 -0.460 0.000 1.001 250 I CA -0.392 60.752 61.300 -0.259 0.000 1.119 250 I CB 1.940 39.891 38.000 -0.082 0.000 1.289 250 I HN 0.513 nan 8.210 nan 0.000 0.438 251 W N 8.015 129.215 121.300 -0.166 0.000 2.282 251 W HA 0.326 4.984 4.660 -0.005 0.000 0.322 251 W C -2.453 173.755 176.519 -0.519 0.000 1.011 251 W CA -1.439 55.749 57.345 -0.262 0.000 1.392 251 W CB 1.564 30.932 29.460 -0.153 0.000 1.215 251 W HN 0.200 nan 8.180 nan 0.000 0.394 255 D N 0.875 121.259 120.400 -0.026 0.000 2.388 255 D HA 0.180 4.818 4.640 -0.004 0.000 0.221 255 D C 0.151 176.437 176.300 -0.023 0.000 1.133 255 D CA -0.070 53.924 54.000 -0.010 0.000 0.831 255 D CB 0.119 40.923 40.800 0.006 0.000 0.962 255 D HN -0.043 nan 8.370 nan 0.000 0.502 256 R N 0.348 120.804 120.500 -0.073 0.000 2.549 256 R HA 0.673 5.010 4.340 -0.004 0.000 0.267 256 R C 0.140 176.391 176.300 -0.083 0.000 1.045 256 R CA -0.475 55.572 56.100 -0.089 0.000 1.115 256 R CB 0.841 31.053 30.300 -0.146 0.000 1.121 256 R HN 0.120 nan 8.270 nan 0.000 0.543 257 A N 3.356 126.125 122.820 -0.084 0.000 2.498 257 A HA 0.211 4.528 4.320 -0.004 0.000 0.239 257 A C -1.975 175.492 177.584 -0.194 0.000 1.068 257 A CA -0.892 51.091 52.037 -0.090 0.000 0.766 257 A CB -0.512 18.439 19.000 -0.081 0.000 1.003 257 A HN 0.505 nan 8.150 nan 0.000 0.497 258 P HA 0.271 nan 4.420 nan 0.000 0.270 258 P C -0.880 176.174 177.300 -0.410 0.000 1.223 258 P CA 0.198 62.959 63.100 -0.565 0.000 0.785 258 P CB 0.525 31.648 31.700 -0.962 0.000 0.923 259 L N 0.641 121.603 121.223 -0.434 0.000 2.354 259 L HA 0.556 4.893 4.340 -0.004 0.000 0.269 259 L C -0.225 176.476 176.870 -0.282 0.000 1.005 259 L CA -1.286 53.386 54.840 -0.281 0.000 0.819 259 L CB 2.201 44.135 42.059 -0.208 0.000 1.311 259 L HN 0.060 nan 8.230 nan 0.000 0.423 260 V N 3.487 123.283 119.914 -0.198 0.000 2.409 260 V HA 0.482 4.599 4.120 -0.004 0.000 0.291 260 V C -0.617 175.403 176.094 -0.123 0.000 1.020 260 V CA -0.452 61.746 62.300 -0.169 0.000 0.848 260 V CB 1.965 33.701 31.823 -0.145 0.000 0.990 260 V HN 0.453 nan 8.190 nan 0.000 0.430 261 L N 6.361 127.517 121.223 -0.111 0.000 2.386 261 L HA 0.827 5.165 4.340 -0.004 0.000 0.271 261 L C -0.894 175.905 176.870 -0.119 0.000 0.993 261 L CA -0.201 54.580 54.840 -0.098 0.000 0.819 261 L CB 2.178 44.196 42.059 -0.069 0.000 1.294 261 L HN 0.405 nan 8.230 nan 0.000 0.414 262 V N 3.095 122.907 119.914 -0.170 0.000 2.483 262 V HA 0.638 4.756 4.120 -0.004 0.000 0.297 262 V C -0.452 175.462 176.094 -0.300 0.000 1.027 262 V CA -0.252 61.875 62.300 -0.289 0.000 0.855 262 V CB 2.077 33.638 31.823 -0.436 0.000 0.995 262 V HN 0.868 nan 8.190 nan 0.000 0.424 263 T N 1.868 116.280 114.554 -0.237 0.000 2.892 263 T HA 0.656 5.004 4.350 -0.004 0.000 0.311 263 T C -1.140 173.564 174.700 0.007 0.000 1.033 263 T CA -0.587 61.435 62.100 -0.130 0.000 0.991 263 T CB 0.619 69.455 68.868 -0.054 0.000 0.981 263 T HN 0.266 nan 8.240 nan 0.000 0.457 264 Y N 2.535 122.704 120.300 -0.219 0.000 2.387 264 Y HA 0.780 5.328 4.550 -0.003 0.000 0.336 264 Y C -0.628 175.210 175.900 -0.103 0.000 1.067 264 Y CA -2.385 55.542 58.100 -0.287 0.000 1.114 264 Y CB 1.762 39.765 38.460 -0.762 0.000 1.208 264 Y HN 0.790 nan 8.280 nan 0.000 0.458 265 F N 1.428 121.431 119.950 0.089 0.000 2.588 265 F HA 0.578 5.102 4.527 -0.004 0.000 0.314 265 F C -0.831 175.108 175.800 0.232 0.000 1.134 265 F CA -0.462 57.641 58.000 0.171 0.000 0.961 265 F CB 2.008 41.083 39.000 0.124 0.000 1.239 265 F HN 0.388 nan 8.300 nan 0.000 0.448 266 T N 4.659 118.964 114.554 -0.415 0.000 2.900 266 T HA 0.594 4.941 4.350 -0.004 0.000 0.303 266 T C -1.344 173.031 174.700 -0.542 0.000 1.142 266 T CA -0.341 61.575 62.100 -0.307 0.000 1.007 266 T CB 1.756 70.606 68.868 -0.030 0.000 1.156 266 T HN 0.748 nan 8.240 nan 0.000 0.490 267 Q N 1.919 121.565 119.800 -0.256 0.000 2.445 267 Q HA 0.402 4.740 4.340 -0.004 0.000 0.281 267 Q C -1.896 174.117 176.000 0.021 0.000 1.101 267 Q CA -2.171 53.534 55.803 -0.162 0.000 0.833 267 Q CB 1.737 30.417 28.738 -0.097 0.000 1.416 267 Q HN 0.313 nan 8.270 nan 0.000 0.451 268 P HA -0.144 nan 4.420 nan 0.000 0.217 268 P C -0.636 176.755 177.300 0.151 0.000 1.150 268 P CA 1.209 64.356 63.100 0.079 0.000 0.832 268 P CB 0.344 32.066 31.700 0.037 0.000 0.787 269 Q N -0.419 119.418 119.800 0.061 0.000 2.243 269 Q HA 0.149 4.486 4.340 -0.004 0.000 0.252 269 Q C 1.244 177.067 176.000 -0.296 0.000 0.909 269 Q CA -0.267 55.502 55.803 -0.057 0.000 0.922 269 Q CB 0.356 29.045 28.738 -0.081 0.000 1.215 269 Q HN -0.034 nan 8.270 nan 0.000 0.427 270 Q N 2.087 121.508 119.800 -0.631 0.000 2.135 270 Q HA -0.192 4.145 4.340 -0.004 0.000 0.204 270 Q C 0.025 175.657 176.000 -0.613 0.000 0.981 270 Q CA 1.838 56.906 55.803 -1.225 0.000 0.856 270 Q CB 0.275 28.512 28.738 -0.835 0.000 0.902 270 Q HN 0.878 nan 8.270 nan 0.000 0.425 271 D N -1.082 119.098 120.400 -0.366 0.000 2.427 271 D HA 0.198 4.835 4.640 -0.004 0.000 0.224 271 D C -0.189 175.958 176.300 -0.256 0.000 1.157 271 D CA -0.001 53.833 54.000 -0.277 0.000 0.828 271 D CB -0.307 40.367 40.800 -0.210 0.000 0.974 271 D HN 0.153 nan 8.370 nan 0.000 0.498 272 A N 1.000 123.683 122.820 -0.229 0.000 2.483 272 A HA 0.222 4.540 4.320 -0.004 0.000 0.238 272 A C 0.718 178.133 177.584 -0.281 0.000 1.070 272 A CA -0.184 51.748 52.037 -0.175 0.000 0.770 272 A CB 0.588 19.538 19.000 -0.082 0.000 1.008 272 A HN 0.005 nan 8.150 nan 0.000 0.497 273 K N 0.973 121.226 120.400 -0.246 0.000 2.168 273 K HA 0.132 4.450 4.320 -0.004 0.000 0.258 273 K C -0.163 176.317 176.600 -0.201 0.000 1.010 273 K CA -0.169 55.904 56.287 -0.358 0.000 0.929 273 K CB 0.354 32.738 32.500 -0.193 0.000 0.998 273 K HN 0.732 nan 8.250 nan 0.000 0.479 274 W N 1.465 122.791 121.300 0.044 0.000 2.202 274 W HA 0.146 4.804 4.660 -0.002 0.000 0.332 274 W C 0.692 177.262 176.519 0.084 0.000 1.263 274 W CA -0.345 57.045 57.345 0.075 0.000 1.223 274 W CB 0.126 29.608 29.460 0.037 0.000 1.128 274 W HN 0.144 nan 8.180 nan 0.000 0.573 275 R N 2.389 123.107 120.500 0.363 0.000 2.983 275 R HA 0.127 4.465 4.340 -0.004 0.000 0.300 275 R C 1.067 177.414 176.300 0.078 0.000 1.367 275 R CA -0.453 55.752 56.100 0.174 0.000 1.564 275 R CB 0.159 30.529 30.300 0.118 0.000 1.314 275 R HN 0.520 nan 8.270 nan 0.000 0.622 276 K N 0.655 121.114 120.400 0.098 0.000 2.211 276 K HA -0.171 4.146 4.320 -0.004 0.000 0.204 276 K C 1.233 177.822 176.600 -0.018 0.000 1.047 276 K CA 1.784 58.093 56.287 0.035 0.000 0.935 276 K CB 0.225 32.745 32.500 0.033 0.000 0.728 276 K HN 0.385 nan 8.250 nan 0.000 0.452 277 D N 0.647 121.032 120.400 -0.024 0.000 2.218 277 D HA -0.126 4.511 4.640 -0.004 0.000 0.204 277 D C 1.735 177.970 176.300 -0.108 0.000 0.976 277 D CA 0.843 54.811 54.000 -0.053 0.000 0.853 277 D CB -0.280 40.497 40.800 -0.037 0.000 0.939 277 D HN 0.009 nan 8.370 nan 0.000 0.481 278 V N 1.053 120.859 119.914 -0.180 0.000 2.453 278 V HA -0.164 3.953 4.120 -0.004 0.000 0.247 278 V C 2.760 178.714 176.094 -0.233 0.000 1.048 278 V CA 0.869 62.987 62.300 -0.303 0.000 1.049 278 V CB -0.410 31.002 31.823 -0.686 0.000 0.672 278 V HN 0.205 nan 8.190 nan 0.000 0.457 279 L N 0.135 121.263 121.223 -0.160 0.000 2.056 279 L HA -0.120 4.217 4.340 -0.004 0.000 0.207 279 L C 2.785 179.609 176.870 -0.078 0.000 1.078 279 L CA 1.522 56.307 54.840 -0.091 0.000 0.749 279 L CB -0.950 41.089 42.059 -0.033 0.000 0.901 279 L HN 0.357 nan 8.230 nan 0.000 0.433 280 A N 0.449 123.226 122.820 -0.071 0.000 1.883 280 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 280 A C 2.566 180.107 177.584 -0.073 0.000 1.186 280 A CA 1.947 53.948 52.037 -0.061 0.000 0.624 280 A CB -0.733 18.235 19.000 -0.053 0.000 0.822 280 A HN 0.402 nan 8.150 nan 0.000 0.444 281 A N -0.274 122.492 122.820 -0.089 0.000 1.902 281 A HA 0.162 4.479 4.320 -0.004 0.000 0.217 281 A C 2.514 180.041 177.584 -0.095 0.000 1.181 281 A CA 2.146 54.128 52.037 -0.092 0.000 0.623 281 A CB -1.028 17.909 19.000 -0.105 0.000 0.818 281 A HN 1.086 nan 8.150 nan 0.000 0.443 282 A N -0.093 122.661 122.820 -0.110 0.000 1.902 282 A HA 0.145 4.463 4.320 -0.004 0.000 0.217 282 A C 2.522 180.062 177.584 -0.075 0.000 1.181 282 A CA 2.177 54.149 52.037 -0.107 0.000 0.623 282 A CB -1.063 17.868 19.000 -0.115 0.000 0.818 282 A HN 1.055 nan 8.150 nan 0.000 0.443 283 A N -0.144 122.639 122.820 -0.062 0.000 1.877 283 A HA -0.199 4.119 4.320 -0.004 0.000 0.216 283 A C 2.152 179.716 177.584 -0.033 0.000 1.186 283 A CA 2.085 54.100 52.037 -0.037 0.000 0.620 283 A CB -0.538 18.445 19.000 -0.028 0.000 0.822 283 A HN 0.558 nan 8.150 nan 0.000 0.443 284 K N -0.322 120.045 120.400 -0.054 0.000 2.103 284 K HA -0.143 4.174 4.320 -0.004 0.000 0.207 284 K C 1.820 178.392 176.600 -0.046 0.000 1.048 284 K CA 1.751 58.000 56.287 -0.063 0.000 0.930 284 K CB -0.323 32.133 32.500 -0.073 0.000 0.716 284 K HN 0.547 nan 8.250 nan 0.000 0.444 285 I N 0.874 121.415 120.570 -0.048 0.000 2.202 285 I HA -0.224 3.943 4.170 -0.004 0.000 0.242 285 I C 2.241 178.346 176.117 -0.021 0.000 1.091 285 I CA 1.118 62.394 61.300 -0.041 0.000 1.368 285 I CB -0.184 37.780 38.000 -0.061 0.000 1.058 285 I HN 0.106 nan 8.210 nan 0.000 0.410 286 V N -1.952 117.950 119.914 -0.019 0.000 3.041 286 V HA -0.065 4.053 4.120 -0.004 0.000 0.260 286 V C 2.030 178.141 176.094 0.027 0.000 1.105 286 V CA 1.648 63.947 62.300 -0.002 0.000 1.125 286 V CB -1.207 30.609 31.823 -0.011 0.000 0.730 286 V HN 0.560 nan 8.190 nan 0.000 0.479 287 T N -2.998 111.587 114.554 0.052 0.000 3.069 287 T HA 0.157 4.504 4.350 -0.004 0.000 0.252 287 T C 0.745 175.539 174.700 0.155 0.000 1.053 287 T CA -0.108 62.072 62.100 0.135 0.000 0.964 287 T CB -0.221 68.794 68.868 0.244 0.000 1.005 287 T HN 0.484 nan 8.240 nan 0.000 0.532 288 E N 1.833 122.075 120.200 0.070 0.000 2.493 288 E HA 0.252 4.599 4.350 -0.004 0.000 0.255 288 E C 1.337 177.988 176.600 0.085 0.000 0.999 288 E CA 1.168 57.600 56.400 0.054 0.000 0.934 288 E CB 0.039 29.748 29.700 0.016 0.000 0.940 288 E HN 0.644 nan 8.360 nan 0.000 0.473 289 G N 4.350 113.220 108.800 0.116 0.000 2.179 289 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.260 289 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.260 289 G C 0.332 175.313 174.900 0.134 0.000 0.977 289 G CA 0.508 45.675 45.100 0.113 0.000 0.641 289 G HN 0.471 nan 8.290 nan 0.000 0.533 290 K N 0.000 120.520 120.400 0.200 0.000 2.780 290 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 290 K CA 0.000 56.351 56.287 0.107 0.000 0.838 290 K CB 0.000 32.541 32.500 0.068 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543