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 1ttq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLXXX XXXXXXXXXA LPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.419 176.300 0.198 0.000 1.140 1 M CA 0.000 55.414 55.300 0.190 0.000 0.988 1 M CB 0.000 32.672 32.600 0.121 0.000 1.302 2 E N 0.916 121.185 120.200 0.115 0.000 2.023 2 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 2 E C 1.736 178.361 176.600 0.042 0.000 1.003 2 E CA 2.290 58.740 56.400 0.084 0.000 0.809 2 E CB -0.173 29.556 29.700 0.048 0.000 0.755 2 E HN 0.413 nan 8.360 nan 0.000 0.449 3 R N -0.736 119.733 120.500 -0.053 0.000 2.198 3 R HA -0.256 4.083 4.340 -0.001 0.000 0.258 3 R C 2.254 178.407 176.300 -0.244 0.000 1.173 3 R CA 1.718 57.719 56.100 -0.166 0.000 0.991 3 R CB -0.650 29.496 30.300 -0.256 0.000 0.879 3 R HN 0.308 nan 8.270 nan 0.000 0.460 4 Y N 0.786 121.051 120.300 -0.059 0.000 2.089 4 Y HA -0.228 4.321 4.550 -0.001 0.000 0.282 4 Y C 2.674 178.506 175.900 -0.113 0.000 1.139 4 Y CA 1.302 59.306 58.100 -0.160 0.000 1.123 4 Y CB -0.474 38.014 38.460 0.047 0.000 0.980 4 Y HN -0.016 nan 8.280 nan 0.000 0.493 5 E N 0.606 120.945 120.200 0.231 0.000 2.097 5 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 5 E C 1.729 178.411 176.600 0.136 0.000 1.000 5 E CA 1.512 58.048 56.400 0.227 0.000 0.804 5 E CB -0.406 29.396 29.700 0.170 0.000 0.740 5 E HN 0.482 nan 8.360 nan 0.000 0.454 6 N N 0.454 119.185 118.700 0.052 0.000 2.084 6 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 6 N C 1.817 177.321 175.510 -0.010 0.000 1.030 6 N CA 0.829 53.889 53.050 0.016 0.000 0.849 6 N CB -0.488 37.989 38.487 -0.017 0.000 1.012 6 N HN 0.109 nan 8.380 nan 0.000 0.423 7 L N -0.534 120.624 121.223 -0.110 0.000 2.083 7 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 7 L C 1.477 178.314 176.870 -0.054 0.000 1.083 7 L CA 1.456 56.191 54.840 -0.175 0.000 0.752 7 L CB -0.368 41.453 42.059 -0.396 0.000 0.899 7 L HN 0.010 nan 8.230 nan 0.000 0.433 8 F N -0.358 119.644 119.950 0.086 0.000 2.325 8 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 8 F C 2.445 178.279 175.800 0.055 0.000 1.090 8 F CA 0.527 58.574 58.000 0.079 0.000 1.392 8 F CB -1.441 37.624 39.000 0.108 0.000 1.053 8 F HN 0.179 nan 8.300 nan 0.000 0.521 9 A N -0.301 122.652 122.820 0.222 0.000 1.855 9 A HA -0.170 4.149 4.320 -0.001 0.000 0.215 9 A C 2.265 179.908 177.584 0.099 0.000 1.191 9 A CA 1.257 53.373 52.037 0.132 0.000 0.613 9 A CB -0.648 18.408 19.000 0.094 0.000 0.829 9 A HN 0.235 nan 8.150 nan 0.000 0.442 10 Q N -0.253 119.592 119.800 0.076 0.000 2.096 10 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 10 Q C 2.218 178.256 176.000 0.064 0.000 0.982 10 Q CA 1.406 57.240 55.803 0.052 0.000 0.850 10 Q CB -0.465 28.287 28.738 0.024 0.000 0.901 10 Q HN 0.726 nan 8.270 nan 0.000 0.422 11 L N 0.152 121.434 121.223 0.098 0.000 2.056 11 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 11 L C 2.139 179.066 176.870 0.095 0.000 1.078 11 L CA 1.100 56.004 54.840 0.107 0.000 0.749 11 L CB -0.432 41.733 42.059 0.176 0.000 0.901 11 L HN 0.255 nan 8.230 nan 0.000 0.433 12 N N -0.222 118.543 118.700 0.107 0.000 2.223 12 N HA -0.197 4.542 4.740 -0.001 0.000 0.185 12 N C 1.387 176.927 175.510 0.050 0.000 1.016 12 N CA 1.077 54.170 53.050 0.072 0.000 0.863 12 N CB 0.138 38.667 38.487 0.071 0.000 0.983 12 N HN 0.249 nan 8.380 nan 0.000 0.429 13 D N -0.115 120.314 120.400 0.049 0.000 2.144 13 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 13 D C 1.402 177.720 176.300 0.029 0.000 0.978 13 D CA 0.902 54.923 54.000 0.035 0.000 0.833 13 D CB -0.087 40.732 40.800 0.032 0.000 0.961 13 D HN 0.320 nan 8.370 nan 0.000 0.470 14 R N 0.250 120.770 120.500 0.033 0.000 2.313 14 R HA 0.172 4.511 4.340 -0.001 0.000 0.199 14 R C -0.085 176.229 176.300 0.024 0.000 0.958 14 R CA -0.141 55.975 56.100 0.026 0.000 1.047 14 R CB 0.216 30.533 30.300 0.027 0.000 0.955 14 R HN 0.064 nan 8.270 nan 0.000 0.481 15 R N 1.535 122.052 120.500 0.027 0.000 2.974 15 R HA -0.207 4.133 4.340 -0.001 0.000 0.258 15 R C -0.705 175.608 176.300 0.022 0.000 0.892 15 R CA 0.767 56.880 56.100 0.022 0.000 0.664 15 R CB -1.406 28.902 30.300 0.013 0.000 1.478 15 R HN 0.394 nan 8.270 nan 0.000 0.498 16 E N -0.314 119.906 120.200 0.034 0.000 2.363 16 E HA 0.483 4.832 4.350 -0.001 0.000 0.281 16 E C -0.452 176.184 176.600 0.059 0.000 0.953 16 E CA -0.349 56.074 56.400 0.037 0.000 0.778 16 E CB 1.797 31.519 29.700 0.037 0.000 1.220 16 E HN 0.317 nan 8.360 nan 0.000 0.431 17 G N 1.021 109.855 108.800 0.057 0.000 2.437 17 G HA2 0.621 4.581 3.960 -0.001 0.000 0.319 17 G HA3 0.621 4.581 3.960 -0.001 0.000 0.319 17 G C -0.659 174.314 174.900 0.121 0.000 1.158 17 G CA -0.177 44.972 45.100 0.082 0.000 0.899 17 G HN 0.509 nan 8.290 nan 0.000 0.502 18 A N 0.176 123.099 122.820 0.172 0.000 2.363 18 A HA 0.581 4.900 4.320 -0.001 0.000 0.270 18 A C -1.037 176.645 177.584 0.163 0.000 1.121 18 A CA -0.371 51.767 52.037 0.168 0.000 0.800 18 A CB 0.451 19.592 19.000 0.236 0.000 1.052 18 A HN 0.721 nan 8.150 nan 0.000 0.493 19 F N 3.422 123.357 119.950 -0.025 0.000 2.444 19 F HA 0.579 5.106 4.527 -0.001 0.000 0.342 19 F C -0.767 175.001 175.800 -0.053 0.000 1.121 19 F CA -1.174 56.794 58.000 -0.054 0.000 0.997 19 F CB 1.697 40.648 39.000 -0.081 0.000 1.130 19 F HN 0.252 nan 8.300 nan 0.000 0.454 20 V N 8.547 127.987 119.914 -0.791 0.000 2.409 20 V HA 0.390 4.510 4.120 -0.001 0.000 0.290 20 V C -2.248 173.409 176.094 -0.729 0.000 1.017 20 V CA -1.668 60.266 62.300 -0.611 0.000 0.841 20 V CB 1.449 33.089 31.823 -0.306 0.000 1.003 20 V HN 0.618 nan 8.190 nan 0.000 0.426 21 P HA 0.284 nan 4.420 nan 0.000 0.278 21 P C -0.993 176.277 177.300 -0.049 0.000 1.238 21 P CA -0.278 62.641 63.100 -0.302 0.000 0.794 21 P CB 1.117 32.705 31.700 -0.188 0.000 0.955 22 F N 3.223 123.143 119.950 -0.051 0.000 2.450 22 F HA 0.610 5.137 4.527 -0.001 0.000 0.332 22 F C -1.047 174.762 175.800 0.015 0.000 1.093 22 F CA -0.615 57.387 58.000 0.003 0.000 1.003 22 F CB 1.470 40.499 39.000 0.048 0.000 1.151 22 F HN 0.164 nan 8.300 nan 0.000 0.474 23 V N 4.096 123.422 119.914 -0.980 0.000 3.120 23 V HA 0.471 4.590 4.120 -0.001 0.000 0.303 23 V C -0.928 174.688 176.094 -0.795 0.000 1.238 23 V CA -0.421 61.522 62.300 -0.594 0.000 1.008 23 V CB 2.660 34.321 31.823 -0.269 0.000 1.064 23 V HN 0.890 nan 8.190 nan 0.000 0.434 24 T N 5.604 119.926 114.554 -0.386 0.000 2.882 24 T HA 0.486 4.835 4.350 -0.001 0.000 0.287 24 T C -0.451 174.135 174.700 -0.191 0.000 0.992 24 T CA -0.175 61.777 62.100 -0.247 0.000 1.076 24 T CB 1.109 69.935 68.868 -0.070 0.000 0.961 24 T HN 0.472 nan 8.240 nan 0.000 0.490 25 L N 3.188 124.311 121.223 -0.167 0.000 2.360 25 L HA 0.488 4.827 4.340 -0.001 0.000 0.276 25 L C 1.320 178.126 176.870 -0.107 0.000 1.121 25 L CA 1.326 56.087 54.840 -0.131 0.000 0.845 25 L CB -0.057 41.926 42.059 -0.125 0.000 1.143 25 L HN 0.984 nan 8.230 nan 0.000 0.452 26 G N 2.790 111.540 108.800 -0.082 0.000 2.241 26 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 26 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 26 G C 0.201 175.068 174.900 -0.056 0.000 0.998 26 G CA 0.220 45.283 45.100 -0.062 0.000 0.621 26 G HN 0.733 nan 8.290 nan 0.000 0.519 27 D N 1.408 121.768 120.400 -0.067 0.000 2.308 27 D HA 0.469 5.109 4.640 -0.001 0.000 0.251 27 D C -0.570 175.709 176.300 -0.035 0.000 1.127 27 D CA -1.722 52.249 54.000 -0.049 0.000 0.876 27 D CB 1.481 42.248 40.800 -0.054 0.000 1.176 27 D HN 0.159 nan 8.370 nan 0.000 0.446 28 P HA 0.231 nan 4.420 nan 0.000 0.257 28 P C 0.010 177.306 177.300 -0.008 0.000 1.281 28 P CA -0.100 62.993 63.100 -0.012 0.000 0.826 28 P CB 0.477 32.174 31.700 -0.005 0.000 1.237 29 G N -0.825 107.968 108.800 -0.012 0.000 2.547 29 G HA2 0.319 4.279 3.960 -0.001 0.000 0.291 29 G HA3 0.319 4.279 3.960 -0.001 0.000 0.291 29 G C 0.180 175.073 174.900 -0.011 0.000 1.471 29 G CA -0.601 44.496 45.100 -0.006 0.000 0.798 29 G HN -0.116 nan 8.290 nan 0.000 0.504 30 I N -0.007 120.560 120.570 -0.006 0.000 2.233 30 I HA -0.072 4.098 4.170 -0.001 0.000 0.243 30 I C 2.584 178.697 176.117 -0.007 0.000 1.093 30 I CA 1.243 62.538 61.300 -0.008 0.000 1.380 30 I CB -0.037 37.963 38.000 -0.001 0.000 1.067 30 I HN 0.569 nan 8.210 nan 0.000 0.413 31 E N 0.714 120.913 120.200 -0.002 0.000 2.051 31 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 31 E C 2.093 178.692 176.600 -0.001 0.000 0.991 31 E CA 1.125 57.525 56.400 0.000 0.000 0.799 31 E CB -0.316 29.386 29.700 0.003 0.000 0.748 31 E HN 0.385 nan 8.360 nan 0.000 0.449 32 Q N 0.196 119.994 119.800 -0.003 0.000 2.061 32 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 32 Q C 2.348 178.342 176.000 -0.008 0.000 0.984 32 Q CA 1.755 57.556 55.803 -0.004 0.000 0.846 32 Q CB -0.730 28.005 28.738 -0.005 0.000 0.902 32 Q HN 0.210 nan 8.270 nan 0.000 0.421 33 S N -0.478 115.212 115.700 -0.017 0.000 2.368 33 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 33 S C 1.723 176.311 174.600 -0.021 0.000 1.030 33 S CA 0.764 58.947 58.200 -0.028 0.000 0.999 33 S CB -0.212 62.963 63.200 -0.042 0.000 0.844 33 S HN 0.327 nan 8.310 nan 0.000 0.459 34 L N 0.720 121.937 121.223 -0.010 0.000 2.131 34 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 34 L C 2.634 179.513 176.870 0.015 0.000 1.092 34 L CA 1.264 56.106 54.840 0.003 0.000 0.759 34 L CB -0.441 41.622 42.059 0.006 0.000 0.903 34 L HN 0.289 nan 8.230 nan 0.000 0.435 35 K N 0.259 120.665 120.400 0.010 0.000 2.057 35 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 35 K C 2.092 178.700 176.600 0.013 0.000 1.050 35 K CA 1.151 57.448 56.287 0.016 0.000 0.935 35 K CB -0.096 32.411 32.500 0.012 0.000 0.715 35 K HN 0.216 nan 8.250 nan 0.000 0.439 36 I N 1.175 121.746 120.570 0.002 0.000 2.127 36 I HA -0.324 3.846 4.170 -0.001 0.000 0.241 36 I C 2.268 178.380 176.117 -0.009 0.000 1.075 36 I CA 1.446 62.745 61.300 -0.001 0.000 1.334 36 I CB -0.302 37.691 38.000 -0.012 0.000 1.040 36 I HN 0.129 nan 8.210 nan 0.000 0.405 37 I N 0.583 121.140 120.570 -0.021 0.000 2.264 37 I HA -0.315 3.854 4.170 -0.001 0.000 0.248 37 I C 1.993 178.083 176.117 -0.045 0.000 1.111 37 I CA 1.369 62.644 61.300 -0.042 0.000 1.382 37 I CB -0.496 37.480 38.000 -0.039 0.000 1.060 37 I HN 0.261 nan 8.210 nan 0.000 0.418 38 D N 0.324 120.732 120.400 0.013 0.000 2.117 38 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 38 D C 2.239 178.541 176.300 0.002 0.000 0.982 38 D CA 1.486 55.512 54.000 0.042 0.000 0.828 38 D CB -0.365 40.501 40.800 0.110 0.000 0.967 38 D HN 0.221 nan 8.370 nan 0.000 0.464 39 T N 0.918 115.478 114.554 0.010 0.000 2.821 39 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 39 T C 2.159 176.863 174.700 0.007 0.000 1.046 39 T CA 0.485 62.593 62.100 0.014 0.000 1.139 39 T CB -0.180 68.703 68.868 0.025 0.000 0.871 39 T HN 0.117 nan 8.240 nan 0.000 0.454 40 L N 0.239 121.459 121.223 -0.005 0.000 2.017 40 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 40 L C 2.479 179.328 176.870 -0.036 0.000 1.073 40 L CA 1.291 56.131 54.840 0.001 0.000 0.745 40 L CB -0.595 41.452 42.059 -0.020 0.000 0.894 40 L HN 0.251 nan 8.230 nan 0.000 0.432 41 I N 0.191 120.696 120.570 -0.108 0.000 2.179 41 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 41 I C 2.313 178.372 176.117 -0.096 0.000 1.088 41 I CA 1.746 62.945 61.300 -0.169 0.000 1.357 41 I CB -0.319 37.435 38.000 -0.410 0.000 1.051 41 I HN 0.350 nan 8.210 nan 0.000 0.409 42 D N 1.300 121.664 120.400 -0.060 0.000 2.104 42 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 42 D C 1.991 178.290 176.300 -0.002 0.000 0.994 42 D CA 1.636 55.629 54.000 -0.013 0.000 0.830 42 D CB 0.022 40.829 40.800 0.011 0.000 0.959 42 D HN 0.288 nan 8.370 nan 0.000 0.452 43 A N -1.264 121.559 122.820 0.006 0.000 2.239 43 A HA 0.400 4.719 4.320 -0.001 0.000 0.209 43 A C 1.726 179.322 177.584 0.020 0.000 1.171 43 A CA 1.110 53.157 52.037 0.018 0.000 0.768 43 A CB -0.490 18.532 19.000 0.037 0.000 0.790 43 A HN 0.658 nan 8.150 nan 0.000 0.478 44 G N -2.516 106.294 108.800 0.017 0.000 2.147 44 G HA2 0.240 4.199 3.960 -0.001 0.000 0.128 44 G HA3 0.240 4.199 3.960 -0.001 0.000 0.128 44 G C 0.203 175.147 174.900 0.074 0.000 1.026 44 G CA -0.051 45.068 45.100 0.031 0.000 0.693 44 G HN 1.398 nan 8.290 nan 0.000 0.499 45 A N 0.105 122.947 122.820 0.036 0.000 2.488 45 A HA 0.556 4.875 4.320 -0.001 0.000 0.249 45 A C 1.113 178.663 177.584 -0.057 0.000 1.083 45 A CA 0.883 52.909 52.037 -0.018 0.000 0.768 45 A CB 0.363 19.298 19.000 -0.107 0.000 1.017 45 A HN 0.148 nan 8.150 nan 0.000 0.496 46 D N 0.798 121.159 120.400 -0.064 0.000 2.213 46 D HA 0.320 4.960 4.640 -0.001 0.000 0.205 46 D C 0.885 177.106 176.300 -0.132 0.000 0.961 46 D CA 1.883 55.837 54.000 -0.076 0.000 0.853 46 D CB 0.212 40.989 40.800 -0.039 0.000 0.967 46 D HN 0.752 nan 8.370 nan 0.000 0.496 47 A N -0.638 122.091 122.820 -0.152 0.000 2.567 47 A HA 0.664 4.983 4.320 -0.001 0.000 0.289 47 A C -1.858 175.646 177.584 -0.132 0.000 1.177 47 A CA -0.438 51.512 52.037 -0.144 0.000 0.694 47 A CB 1.160 20.101 19.000 -0.099 0.000 1.292 47 A HN 0.006 nan 8.150 nan 0.000 0.425 48 L N 0.415 121.592 121.223 -0.076 0.000 2.408 48 L HA 0.592 4.932 4.340 -0.001 0.000 0.268 48 L C -0.688 176.199 176.870 0.028 0.000 0.986 48 L CA -0.108 54.693 54.840 -0.066 0.000 0.820 48 L CB 1.998 44.006 42.059 -0.084 0.000 1.303 48 L HN 0.728 nan 8.230 nan 0.000 0.411 49 E N 3.225 123.451 120.200 0.043 0.000 2.182 49 E HA 0.415 4.764 4.350 -0.001 0.000 0.258 49 E C -1.567 175.020 176.600 -0.021 0.000 0.879 49 E CA -0.734 55.775 56.400 0.182 0.000 0.754 49 E CB 1.917 31.857 29.700 0.401 0.000 1.162 49 E HN 0.243 nan 8.360 nan 0.000 0.419 50 L N 2.216 123.417 121.223 -0.036 0.000 2.313 50 L HA 0.470 4.809 4.340 -0.001 0.000 0.283 50 L C 0.617 177.428 176.870 -0.099 0.000 1.013 50 L CA -0.537 54.180 54.840 -0.205 0.000 0.816 50 L CB 1.663 43.648 42.059 -0.124 0.000 1.236 50 L HN 0.489 nan 8.230 nan 0.000 0.419 51 G N 2.474 111.128 108.800 -0.243 0.000 2.377 51 G HA2 0.500 4.459 3.960 -0.001 0.000 0.299 51 G HA3 0.500 4.459 3.960 -0.001 0.000 0.299 51 G C -0.929 173.976 174.900 0.008 0.000 1.150 51 G CA -0.333 44.831 45.100 0.108 0.000 0.847 51 G HN 0.414 nan 8.290 nan 0.000 0.501 52 V N 3.450 123.395 119.914 0.052 0.000 2.617 52 V HA 0.538 4.657 4.120 -0.001 0.000 0.298 52 V C -2.018 174.091 176.094 0.025 0.000 1.048 52 V CA -2.012 60.290 62.300 0.004 0.000 0.964 52 V CB 2.047 33.876 31.823 0.010 0.000 1.004 52 V HN 0.596 nan 8.190 nan 0.000 0.466 53 P HA 0.272 nan 4.420 nan 0.000 0.271 53 P C -1.429 175.935 177.300 0.107 0.000 1.226 53 P CA 0.266 63.202 63.100 -0.273 0.000 0.765 53 P CB 0.181 31.354 31.700 -0.879 0.000 0.835 54 F N 2.042 122.046 119.950 0.089 0.000 2.588 54 F HA 0.324 4.851 4.527 -0.001 0.000 0.314 54 F C 1.499 177.487 175.800 0.314 0.000 1.069 54 F CA -0.651 57.482 58.000 0.222 0.000 0.931 54 F CB 1.289 40.306 39.000 0.028 0.000 1.260 54 F HN 0.216 nan 8.300 nan 0.000 0.465 55 S N 1.535 116.753 115.700 -0.803 0.000 2.444 55 S HA -0.252 4.218 4.470 -0.001 0.000 0.274 55 S C -0.649 173.658 174.600 -0.488 0.000 1.130 55 S CA 2.444 60.169 58.200 -0.792 0.000 1.243 55 S CB -0.840 61.649 63.200 -1.185 0.000 1.166 55 S HN 0.733 nan 8.310 nan 0.000 0.439 56 D N -1.287 118.774 120.400 -0.565 0.000 2.836 56 D HA 0.397 5.036 4.640 -0.001 0.000 0.215 56 D C -3.391 172.752 176.300 -0.262 0.000 1.255 56 D CA -1.646 52.213 54.000 -0.235 0.000 0.822 56 D CB 0.386 41.109 40.800 -0.129 0.000 1.656 56 D HN -0.065 nan 8.370 nan 0.000 0.511 57 P HA -0.013 nan 4.420 nan 0.000 0.264 57 P C -0.232 177.049 177.300 -0.032 0.000 1.179 57 P CA -0.369 62.648 63.100 -0.139 0.000 0.763 57 P CB 0.883 32.629 31.700 0.077 0.000 0.806 58 L N 3.601 124.890 121.223 0.111 0.000 2.738 58 L HA 0.316 4.655 4.340 -0.001 0.000 0.175 58 L C 2.199 179.167 176.870 0.163 0.000 1.125 58 L CA 1.406 56.330 54.840 0.139 0.000 0.857 58 L CB -1.407 40.763 42.059 0.184 0.000 1.300 58 L HN 0.314 nan 8.230 nan 0.000 0.499 59 A N -0.906 122.053 122.820 0.232 0.000 2.131 59 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 59 A C 0.373 178.007 177.584 0.084 0.000 1.158 59 A CA 1.378 53.479 52.037 0.107 0.000 0.665 59 A CB -0.749 18.257 19.000 0.010 0.000 0.795 59 A HN 0.558 nan 8.150 nan 0.000 0.460 60 D N -2.692 117.780 120.400 0.119 0.000 2.738 60 D HA 0.481 5.120 4.640 -0.001 0.000 0.237 60 D C 0.373 176.723 176.300 0.084 0.000 1.123 60 D CA 0.285 54.330 54.000 0.075 0.000 0.856 60 D CB 2.109 42.931 40.800 0.037 0.000 1.552 60 D HN 0.137 nan 8.370 nan 0.000 0.480 61 G N 1.259 110.098 108.800 0.065 0.000 3.306 61 G HA2 0.230 4.189 3.960 -0.001 0.000 0.202 61 G HA3 0.230 4.189 3.960 -0.001 0.000 0.202 61 G C -1.694 173.236 174.900 0.050 0.000 1.673 61 G CA -0.278 44.855 45.100 0.055 0.000 0.776 61 G HN 0.248 nan 8.290 nan 0.000 0.740 62 P HA -0.111 nan 4.420 nan 0.000 0.211 62 P C 2.171 179.495 177.300 0.040 0.000 1.181 62 P CA 3.097 66.219 63.100 0.037 0.000 0.929 62 P CB -0.458 31.261 31.700 0.031 0.000 0.789 63 T N -0.976 113.603 114.554 0.040 0.000 2.720 63 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 63 T C 1.754 176.494 174.700 0.066 0.000 1.037 63 T CA 1.236 63.363 62.100 0.045 0.000 1.144 63 T CB -1.045 67.847 68.868 0.040 0.000 0.864 63 T HN -0.076 nan 8.240 nan 0.000 0.444 64 I N 1.582 122.200 120.570 0.081 0.000 2.252 64 I HA -0.087 4.083 4.170 -0.001 0.000 0.245 64 I C 2.765 178.938 176.117 0.093 0.000 1.102 64 I CA 1.047 62.417 61.300 0.117 0.000 1.385 64 I CB -1.369 36.704 38.000 0.121 0.000 1.064 64 I HN 0.246 nan 8.210 nan 0.000 0.414 65 Q N 0.815 120.660 119.800 0.074 0.000 2.045 65 Q HA -0.245 4.095 4.340 -0.001 0.000 0.206 65 Q C 2.062 178.103 176.000 0.069 0.000 0.991 65 Q CA 1.750 57.594 55.803 0.069 0.000 0.851 65 Q CB -0.769 27.999 28.738 0.051 0.000 0.911 65 Q HN 0.515 nan 8.270 nan 0.000 0.418 66 N N 0.402 119.136 118.700 0.056 0.000 2.149 66 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 66 N C 1.581 177.118 175.510 0.044 0.000 1.019 66 N CA 1.538 54.618 53.050 0.049 0.000 0.857 66 N CB -0.198 38.312 38.487 0.037 0.000 0.997 66 N HN 0.313 nan 8.380 nan 0.000 0.426 67 A N 0.313 123.158 122.820 0.042 0.000 1.930 67 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 67 A C 1.920 179.489 177.584 -0.026 0.000 1.175 67 A CA 1.349 53.399 52.037 0.022 0.000 0.627 67 A CB -0.640 18.389 19.000 0.049 0.000 0.815 67 A HN 0.392 nan 8.150 nan 0.000 0.443 68 N N -0.464 118.212 118.700 -0.039 0.000 2.120 68 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 68 N C 1.500 176.864 175.510 -0.243 0.000 1.024 68 N CA 1.231 54.147 53.050 -0.223 0.000 0.852 68 N CB -0.222 38.166 38.487 -0.165 0.000 1.003 68 N HN 0.261 nan 8.380 nan 0.000 0.424 69 L N 1.817 123.099 121.223 0.098 0.000 2.012 69 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 69 L C 2.329 179.288 176.870 0.149 0.000 1.073 69 L CA 1.548 56.550 54.840 0.270 0.000 0.748 69 L CB -0.695 41.465 42.059 0.170 0.000 0.891 69 L HN 0.126 nan 8.230 nan 0.000 0.431 70 R N -0.902 119.631 120.500 0.054 0.000 2.105 70 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 70 R C 2.162 178.465 176.300 0.006 0.000 1.135 70 R CA 1.414 57.531 56.100 0.029 0.000 0.967 70 R CB -0.675 29.630 30.300 0.009 0.000 0.861 70 R HN 0.413 nan 8.270 nan 0.000 0.442 71 A N 0.654 123.434 122.820 -0.066 0.000 1.968 71 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 71 A C 1.818 179.364 177.584 -0.063 0.000 1.169 71 A CA 0.812 52.785 52.037 -0.107 0.000 0.638 71 A CB -0.418 18.458 19.000 -0.206 0.000 0.812 71 A HN 0.122 nan 8.150 nan 0.000 0.446 72 F N 0.477 120.436 119.950 0.016 0.000 2.069 72 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 72 F C 2.832 178.637 175.800 0.009 0.000 1.113 72 F CA 0.920 58.927 58.000 0.013 0.000 1.214 72 F CB -0.949 38.052 39.000 0.003 0.000 0.978 72 F HN 0.251 nan 8.300 nan 0.000 0.474 73 A N -0.193 122.757 122.820 0.216 0.000 1.978 73 A HA -0.052 4.267 4.320 -0.001 0.000 0.220 73 A C 2.289 179.919 177.584 0.077 0.000 1.170 73 A CA 1.613 53.720 52.037 0.115 0.000 0.636 73 A CB -1.261 17.790 19.000 0.086 0.000 0.810 73 A HN 0.302 nan 8.150 nan 0.000 0.448 74 A N -1.589 121.269 122.820 0.064 0.000 2.209 74 A HA 0.380 4.700 4.320 -0.001 0.000 0.212 74 A C 1.754 179.364 177.584 0.043 0.000 1.158 74 A CA 1.236 53.296 52.037 0.038 0.000 0.742 74 A CB -1.028 17.981 19.000 0.015 0.000 0.790 74 A HN 1.962 nan 8.150 nan 0.000 0.472 75 G N -1.249 107.592 108.800 0.068 0.000 2.212 75 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.255 75 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.255 75 G C -0.008 174.929 174.900 0.061 0.000 1.062 75 G CA 0.062 45.203 45.100 0.068 0.000 0.815 75 G HN 0.795 nan 8.290 nan 0.000 0.497 76 V N 2.476 122.426 119.914 0.059 0.000 2.313 76 V HA 0.437 4.557 4.120 -0.001 0.000 0.252 76 V C 1.343 177.481 176.094 0.073 0.000 1.112 76 V CA 0.333 62.656 62.300 0.038 0.000 0.984 76 V CB 0.076 31.891 31.823 -0.014 0.000 1.157 76 V HN 0.736 nan 8.190 nan 0.000 0.493 77 T N 3.634 118.237 114.554 0.082 0.000 2.849 77 T HA 0.291 4.641 4.350 -0.001 0.000 0.284 77 T C -0.983 173.783 174.700 0.111 0.000 1.004 77 T CA -1.655 60.508 62.100 0.106 0.000 1.021 77 T CB 1.303 70.228 68.868 0.094 0.000 1.013 77 T HN 0.404 nan 8.240 nan 0.000 0.527 78 P HA -0.179 nan 4.420 nan 0.000 0.217 78 P C 1.536 178.987 177.300 0.252 0.000 1.148 78 P CA 1.596 64.813 63.100 0.194 0.000 0.828 78 P CB -0.350 31.493 31.700 0.239 0.000 0.783 79 A N 0.347 123.277 122.820 0.184 0.000 1.877 79 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 79 A C 2.424 180.094 177.584 0.142 0.000 1.186 79 A CA 1.472 53.607 52.037 0.163 0.000 0.620 79 A CB -1.254 17.806 19.000 0.101 0.000 0.822 79 A HN 0.106 nan 8.150 nan 0.000 0.443 80 Q N -0.610 119.247 119.800 0.096 0.000 2.124 80 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 80 Q C 2.407 178.433 176.000 0.043 0.000 0.977 80 Q CA 1.450 57.291 55.803 0.063 0.000 0.850 80 Q CB -1.082 27.682 28.738 0.044 0.000 0.901 80 Q HN 0.835 nan 8.270 nan 0.000 0.429 81 C N 0.117 119.431 119.300 0.024 0.000 2.413 81 C HA -0.158 4.301 4.460 -0.001 0.000 0.278 81 C C 2.518 177.440 174.990 -0.113 0.000 1.224 81 C CA 0.602 59.570 59.018 -0.083 0.000 1.732 81 C CB -1.351 26.296 27.740 -0.154 0.000 2.050 81 C HN 0.409 nan 8.230 nan 0.000 0.463 82 F N 1.487 121.444 119.950 0.012 0.000 2.216 82 F HA -0.025 4.502 4.527 -0.001 0.000 0.300 82 F C 2.509 178.303 175.800 -0.010 0.000 1.085 82 F CA 2.141 60.136 58.000 -0.009 0.000 1.326 82 F CB -0.646 38.341 39.000 -0.022 0.000 1.027 82 F HN 0.410 nan 8.300 nan 0.000 0.497 83 E N -0.234 120.063 120.200 0.162 0.000 2.077 83 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 83 E C 2.236 178.866 176.600 0.051 0.000 0.989 83 E CA 1.475 57.929 56.400 0.089 0.000 0.800 83 E CB -0.229 29.510 29.700 0.065 0.000 0.746 83 E HN 0.420 nan 8.360 nan 0.000 0.452 84 M N 0.312 119.928 119.600 0.028 0.000 2.099 84 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 84 M C 2.321 178.620 176.300 -0.000 0.000 1.067 84 M CA 1.292 56.594 55.300 0.003 0.000 1.124 84 M CB -0.204 32.383 32.600 -0.021 0.000 1.353 84 M HN 0.125 nan 8.290 nan 0.000 0.410 85 L N -0.255 120.960 121.223 -0.013 0.000 2.127 85 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 85 L C 2.723 179.611 176.870 0.030 0.000 1.089 85 L CA 1.152 55.987 54.840 -0.010 0.000 0.757 85 L CB -0.793 41.237 42.059 -0.048 0.000 0.899 85 L HN 0.332 nan 8.230 nan 0.000 0.434 86 A N -0.438 122.413 122.820 0.052 0.000 1.929 86 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 86 A C 2.142 179.736 177.584 0.018 0.000 1.176 86 A CA 1.211 53.274 52.037 0.043 0.000 0.628 86 A CB -0.423 18.607 19.000 0.049 0.000 0.816 86 A HN 0.316 nan 8.150 nan 0.000 0.444 87 L N -0.104 121.126 121.223 0.012 0.000 2.095 87 L HA 0.029 4.369 4.340 -0.001 0.000 0.204 87 L C 2.136 178.998 176.870 -0.013 0.000 1.080 87 L CA 1.412 56.248 54.840 -0.006 0.000 0.759 87 L CB -0.458 41.598 42.059 -0.005 0.000 0.914 87 L HN 0.402 nan 8.230 nan 0.000 0.439 88 I N -0.448 120.131 120.570 0.016 0.000 2.151 88 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 88 I C 2.653 178.807 176.117 0.063 0.000 1.080 88 I CA 1.552 62.892 61.300 0.067 0.000 1.339 88 I CB -0.359 37.678 38.000 0.061 0.000 1.039 88 I HN 0.275 nan 8.210 nan 0.000 0.409 89 R N 1.224 121.742 120.500 0.031 0.000 2.120 89 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 89 R C 1.992 178.284 176.300 -0.013 0.000 1.123 89 R CA 1.574 57.686 56.100 0.020 0.000 0.975 89 R CB -0.477 29.833 30.300 0.017 0.000 0.866 89 R HN 0.384 nan 8.270 nan 0.000 0.446 90 E N -0.192 119.988 120.200 -0.034 0.000 2.204 90 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 90 E C 1.359 177.891 176.600 -0.113 0.000 0.989 90 E CA 1.000 57.367 56.400 -0.056 0.000 0.824 90 E CB 0.167 29.839 29.700 -0.045 0.000 0.756 90 E HN 0.337 nan 8.360 nan 0.000 0.477 91 K N -0.631 119.645 120.400 -0.207 0.000 2.262 91 K HA 0.021 4.340 4.320 -0.001 0.000 0.200 91 K C 0.168 176.456 176.600 -0.520 0.000 1.049 91 K CA 0.544 56.581 56.287 -0.417 0.000 0.979 91 K CB 0.365 32.477 32.500 -0.647 0.000 0.773 91 K HN 0.099 nan 8.250 nan 0.000 0.474 92 H N 0.602 119.657 119.070 -0.023 0.000 2.716 92 H HA 0.134 4.690 4.556 -0.001 0.000 0.260 92 H C -2.099 173.208 175.328 -0.035 0.000 1.280 92 H CA -1.940 54.090 56.048 -0.030 0.000 1.506 92 H CB 1.225 30.966 29.762 -0.036 0.000 1.514 92 H HN 0.016 nan 8.280 nan 0.000 0.502 93 P HA -0.102 nan 4.420 nan 0.000 0.226 93 P C 1.121 178.419 177.300 -0.004 0.000 1.153 93 P CA 0.996 64.102 63.100 0.008 0.000 0.777 93 P CB 0.326 32.024 31.700 -0.004 0.000 0.794 94 T N -3.993 110.560 114.554 -0.002 0.000 3.000 94 T HA 0.152 4.502 4.350 -0.001 0.000 0.248 94 T C 1.137 175.789 174.700 -0.081 0.000 1.034 94 T CA -0.308 61.768 62.100 -0.039 0.000 1.060 94 T CB -0.286 68.563 68.868 -0.031 0.000 0.983 94 T HN -0.144 nan 8.240 nan 0.000 0.482 95 I N 4.208 124.737 120.570 -0.068 0.000 2.821 95 I HA 0.124 4.294 4.170 -0.001 0.000 0.294 95 I C -2.407 173.608 176.117 -0.171 0.000 1.210 95 I CA -1.841 59.389 61.300 -0.118 0.000 1.430 95 I CB 0.136 38.075 38.000 -0.101 0.000 1.356 95 I HN 0.076 nan 8.210 nan 0.000 0.563 96 P HA 0.277 nan 4.420 nan 0.000 0.271 96 P C -0.504 176.665 177.300 -0.219 0.000 1.220 96 P CA 0.014 62.855 63.100 -0.431 0.000 0.768 96 P CB 0.611 31.774 31.700 -0.896 0.000 0.848 97 I N 2.652 123.153 120.570 -0.115 0.000 2.436 97 I HA 0.537 4.707 4.170 -0.001 0.000 0.289 97 I C 0.641 176.829 176.117 0.118 0.000 1.010 97 I CA -0.349 60.952 61.300 0.002 0.000 1.098 97 I CB 2.119 40.115 38.000 -0.007 0.000 1.266 97 I HN 0.374 nan 8.210 nan 0.000 0.434 98 G N 6.553 115.471 108.800 0.197 0.000 2.481 98 G HA2 0.790 4.750 3.960 -0.001 0.000 0.315 98 G HA3 0.790 4.750 3.960 -0.001 0.000 0.315 98 G C -1.256 173.754 174.900 0.182 0.000 1.231 98 G CA -0.539 44.726 45.100 0.276 0.000 0.968 98 G HN 0.404 nan 8.290 nan 0.000 0.482 99 L N 0.734 122.052 121.223 0.159 0.000 2.346 99 L HA 0.549 4.889 4.340 -0.001 0.000 0.274 99 L C -0.606 176.331 176.870 0.111 0.000 1.007 99 L CA -0.838 54.074 54.840 0.119 0.000 0.818 99 L CB 2.420 44.543 42.059 0.106 0.000 1.284 99 L HN 0.301 nan 8.230 nan 0.000 0.424 100 L N 4.020 125.318 121.223 0.124 0.000 2.280 100 L HA 0.554 4.893 4.340 -0.001 0.000 0.287 100 L C -0.683 176.173 176.870 -0.024 0.000 1.023 100 L CA -0.206 54.666 54.840 0.053 0.000 0.819 100 L CB 0.937 43.116 42.059 0.201 0.000 1.212 100 L HN 0.579 nan 8.230 nan 0.000 0.420 101 M N 3.517 123.005 119.600 -0.186 0.000 2.755 101 M HA 0.454 4.934 4.480 -0.001 0.000 0.298 101 M C -1.239 174.744 176.300 -0.528 0.000 1.251 101 M CA -0.546 54.611 55.300 -0.239 0.000 0.817 101 M CB 1.945 34.381 32.600 -0.272 0.000 1.760 101 M HN 0.276 nan 8.290 nan 0.000 0.473 102 Y N -1.146 118.918 120.300 -0.394 0.000 2.549 102 Y HA 0.575 5.124 4.550 -0.001 0.000 0.339 102 Y C 1.069 176.681 175.900 -0.480 0.000 1.053 102 Y CA -0.444 57.367 58.100 -0.482 0.000 1.105 102 Y CB 1.754 39.734 38.460 -0.800 0.000 1.258 102 Y HN 0.819 nan 8.280 nan 0.000 0.478 103 A N 1.096 123.789 122.820 -0.210 0.000 2.015 103 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 103 A C 1.794 179.375 177.584 -0.006 0.000 1.163 103 A CA 2.018 53.989 52.037 -0.109 0.000 0.646 103 A CB -0.569 18.370 19.000 -0.102 0.000 0.806 103 A HN 0.888 nan 8.150 nan 0.000 0.448 104 N N 0.248 118.889 118.700 -0.098 0.000 2.080 104 N HA -0.075 4.665 4.740 -0.001 0.000 0.189 104 N C 1.511 177.027 175.510 0.010 0.000 1.036 104 N CA 1.563 54.629 53.050 0.027 0.000 0.846 104 N CB -0.383 38.178 38.487 0.123 0.000 1.015 104 N HN 0.443 nan 8.380 nan 0.000 0.423 105 L N -0.442 120.666 121.223 -0.193 0.000 2.191 105 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 105 L C 2.014 178.724 176.870 -0.267 0.000 1.103 105 L CA 0.428 55.178 54.840 -0.150 0.000 0.769 105 L CB -0.275 41.662 42.059 -0.204 0.000 0.908 105 L HN 0.098 nan 8.230 nan 0.000 0.438 106 V N -0.643 119.053 119.914 -0.364 0.000 2.273 106 V HA -0.270 3.850 4.120 -0.001 0.000 0.242 106 V C 2.160 178.194 176.094 -0.100 0.000 1.035 106 V CA 1.702 63.675 62.300 -0.546 0.000 1.013 106 V CB -0.516 31.118 31.823 -0.314 0.000 0.652 106 V HN 0.307 nan 8.190 nan 0.000 0.452 107 F N 1.726 121.629 119.950 -0.079 0.000 2.202 107 F HA -0.227 4.299 4.527 -0.001 0.000 0.301 107 F C 2.212 178.002 175.800 -0.016 0.000 1.082 107 F CA 1.865 59.843 58.000 -0.036 0.000 1.313 107 F CB -0.445 38.568 39.000 0.022 0.000 1.024 107 F HN 0.236 nan 8.300 nan 0.000 0.495 108 N N 0.769 119.527 118.700 0.097 0.000 2.073 108 N HA -0.314 4.426 4.740 -0.001 0.000 0.199 108 N C 0.568 176.048 175.510 -0.051 0.000 1.023 108 N CA 2.354 55.437 53.050 0.056 0.000 0.880 108 N CB -0.450 38.091 38.487 0.090 0.000 1.052 108 N HN 0.388 nan 8.380 nan 0.000 0.449 109 N N -0.794 117.877 118.700 -0.048 0.000 2.338 109 N HA 0.366 5.106 4.740 -0.001 0.000 0.251 109 N C -1.122 174.325 175.510 -0.105 0.000 1.199 109 N CA 0.381 53.394 53.050 -0.061 0.000 0.879 109 N CB 1.365 39.850 38.487 -0.004 0.000 1.159 109 N HN 0.390 nan 8.380 nan 0.000 0.514 110 G N 0.327 109.006 108.800 -0.201 0.000 3.055 110 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 110 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 110 G C 0.535 175.372 174.900 -0.106 0.000 1.087 110 G CA -0.807 44.170 45.100 -0.205 0.000 0.779 110 G HN 0.147 nan 8.290 nan 0.000 0.599 111 I N 0.764 121.258 120.570 -0.127 0.000 2.113 111 I HA -0.164 4.005 4.170 -0.001 0.000 0.238 111 I C 2.492 178.700 176.117 0.150 0.000 1.070 111 I CA 1.762 63.058 61.300 -0.007 0.000 1.332 111 I CB -0.177 37.745 38.000 -0.131 0.000 1.044 111 I HN 0.760 nan 8.210 nan 0.000 0.402 112 D N 0.987 121.436 120.400 0.080 0.000 2.182 112 D HA -0.182 4.458 4.640 -0.001 0.000 0.201 112 D C 2.118 178.390 176.300 -0.047 0.000 0.986 112 D CA 1.509 55.558 54.000 0.082 0.000 0.847 112 D CB 0.274 41.118 40.800 0.073 0.000 0.942 112 D HN 0.371 nan 8.370 nan 0.000 0.467 113 A N -0.021 122.775 122.820 -0.040 0.000 2.014 113 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 113 A C 1.943 179.459 177.584 -0.113 0.000 1.163 113 A CA 0.500 52.485 52.037 -0.088 0.000 0.652 113 A CB -0.807 18.154 19.000 -0.065 0.000 0.808 113 A HN 0.348 nan 8.150 nan 0.000 0.449 114 F N -0.369 119.472 119.950 -0.181 0.000 2.075 114 F HA -0.169 4.358 4.527 -0.001 0.000 0.297 114 F C 2.031 177.676 175.800 -0.259 0.000 1.113 114 F CA 1.656 59.526 58.000 -0.217 0.000 1.218 114 F CB -0.517 38.308 39.000 -0.292 0.000 0.984 114 F HN 0.290 nan 8.300 nan 0.000 0.472 115 Y N 0.370 120.556 120.300 -0.189 0.000 2.274 115 Y HA -0.102 4.447 4.550 -0.001 0.000 0.290 115 Y C 2.596 178.200 175.900 -0.493 0.000 1.145 115 Y CA 1.140 59.049 58.100 -0.319 0.000 1.203 115 Y CB -1.325 37.015 38.460 -0.200 0.000 0.984 115 Y HN 0.184 nan 8.280 nan 0.000 0.533 116 A N -0.068 122.442 122.820 -0.517 0.000 1.902 116 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 116 A C 2.345 179.806 177.584 -0.205 0.000 1.181 116 A CA 1.396 53.260 52.037 -0.288 0.000 0.623 116 A CB -0.415 18.483 19.000 -0.171 0.000 0.818 116 A HN 0.193 nan 8.150 nan 0.000 0.443 117 R N -0.490 119.798 120.500 -0.353 0.000 2.148 117 R HA -0.083 4.257 4.340 -0.001 0.000 0.227 117 R C 2.158 178.260 176.300 -0.330 0.000 1.103 117 R CA 1.261 57.064 56.100 -0.495 0.000 0.983 117 R CB -1.222 28.503 30.300 -0.958 0.000 0.874 117 R HN 0.630 nan 8.270 nan 0.000 0.451 118 C N 0.037 119.185 119.300 -0.253 0.000 2.462 118 C HA -0.068 4.391 4.460 -0.001 0.000 0.278 118 C C 2.602 177.602 174.990 0.015 0.000 1.253 118 C CA 0.704 59.693 59.018 -0.048 0.000 1.713 118 C CB -0.668 26.965 27.740 -0.178 0.000 2.049 118 C HN 0.556 nan 8.230 nan 0.000 0.477 119 E N 0.245 120.456 120.200 0.018 0.000 2.085 119 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 119 E C 2.139 178.759 176.600 0.033 0.000 0.994 119 E CA 1.349 57.788 56.400 0.066 0.000 0.801 119 E CB -0.155 29.627 29.700 0.137 0.000 0.743 119 E HN 0.651 nan 8.360 nan 0.000 0.453 120 Q N -0.213 119.583 119.800 -0.006 0.000 2.124 120 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 120 Q C 2.287 178.287 176.000 0.000 0.000 0.977 120 Q CA 1.884 57.675 55.803 -0.020 0.000 0.850 120 Q CB 0.055 28.750 28.738 -0.070 0.000 0.901 120 Q HN 0.393 nan 8.270 nan 0.000 0.429 121 V N -4.003 115.930 119.914 0.031 0.000 3.541 121 V HA 0.351 4.470 4.120 -0.001 0.000 0.267 121 V C 0.970 177.100 176.094 0.059 0.000 1.213 121 V CA 0.641 62.987 62.300 0.076 0.000 1.149 121 V CB -0.219 31.725 31.823 0.201 0.000 0.822 121 V HN 0.377 nan 8.190 nan 0.000 0.462 122 G N 0.080 108.909 108.800 0.049 0.000 2.203 122 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.231 122 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.231 122 G C -0.170 174.752 174.900 0.038 0.000 1.058 122 G CA -0.003 45.119 45.100 0.036 0.000 0.781 122 G HN 0.693 nan 8.290 nan 0.000 0.496 123 V N 0.246 120.194 119.914 0.056 0.000 2.686 123 V HA 0.372 4.491 4.120 -0.001 0.000 0.295 123 V C 1.012 177.161 176.094 0.091 0.000 1.057 123 V CA 0.170 62.509 62.300 0.065 0.000 1.012 123 V CB 1.609 33.471 31.823 0.065 0.000 1.006 123 V HN 0.362 nan 8.190 nan 0.000 0.477 124 D N 1.044 121.515 120.400 0.117 0.000 2.380 124 D HA 0.116 4.755 4.640 -0.001 0.000 0.212 124 D C 0.516 176.994 176.300 0.296 0.000 1.021 124 D CA 0.717 54.823 54.000 0.177 0.000 0.884 124 D CB 1.021 41.862 40.800 0.068 0.000 1.001 124 D HN 0.661 nan 8.370 nan 0.000 0.506 125 S N -0.359 115.519 115.700 0.295 0.000 2.570 125 S HA 0.609 5.078 4.470 -0.001 0.000 0.270 125 S C -0.993 173.717 174.600 0.184 0.000 1.149 125 S CA -0.796 57.537 58.200 0.222 0.000 0.837 125 S CB 2.704 65.995 63.200 0.151 0.000 1.124 125 S HN -0.151 nan 8.310 nan 0.000 0.465 126 V N 1.766 121.763 119.914 0.138 0.000 2.686 126 V HA 0.537 4.657 4.120 -0.001 0.000 0.306 126 V C -1.036 175.041 176.094 -0.030 0.000 1.065 126 V CA -0.638 61.744 62.300 0.137 0.000 0.894 126 V CB 1.758 33.783 31.823 0.338 0.000 1.004 126 V HN 0.933 nan 8.190 nan 0.000 0.424 127 L N 5.411 126.579 121.223 -0.091 0.000 2.305 127 L HA 0.662 5.002 4.340 -0.001 0.000 0.284 127 L C -1.028 175.682 176.870 -0.268 0.000 1.013 127 L CA -0.549 54.148 54.840 -0.239 0.000 0.819 127 L CB 1.765 43.692 42.059 -0.219 0.000 1.227 127 L HN 0.488 nan 8.230 nan 0.000 0.417 128 V N 5.828 125.529 119.914 -0.355 0.000 2.294 128 V HA 0.224 4.344 4.120 -0.001 0.000 0.272 128 V C 1.199 177.000 176.094 -0.487 0.000 1.027 128 V CA 0.034 62.079 62.300 -0.425 0.000 0.823 128 V CB 0.960 32.519 31.823 -0.440 0.000 1.030 128 V HN 1.005 nan 8.190 nan 0.000 0.457 129 A N 4.099 126.546 122.820 -0.623 0.000 1.997 129 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 129 A C 1.459 178.816 177.584 -0.378 0.000 1.172 129 A CA 2.270 53.952 52.037 -0.593 0.000 0.645 129 A CB -0.232 18.181 19.000 -0.978 0.000 0.813 129 A HN 0.903 nan 8.150 nan 0.000 0.454 130 D N -1.518 118.675 120.400 -0.344 0.000 2.501 130 D HA 0.287 4.927 4.640 -0.001 0.000 0.226 130 D C -0.383 175.804 176.300 -0.187 0.000 1.198 130 D CA -0.242 53.665 54.000 -0.156 0.000 0.830 130 D CB -0.251 40.554 40.800 0.008 0.000 1.014 130 D HN 0.057 nan 8.370 nan 0.000 0.496 131 V N 3.162 122.910 119.914 -0.276 0.000 2.293 131 V HA 0.305 4.424 4.120 -0.001 0.000 0.275 131 V C -1.915 174.116 176.094 -0.106 0.000 1.021 131 V CA -1.441 60.689 62.300 -0.284 0.000 0.815 131 V CB 1.366 32.799 31.823 -0.649 0.000 1.025 131 V HN 0.136 nan 8.190 nan 0.000 0.448 132 P HA 0.052 nan 4.420 nan 0.000 0.270 132 P C 1.221 178.577 177.300 0.093 0.000 1.223 132 P CA 0.020 63.140 63.100 0.033 0.000 0.785 132 P CB 1.293 32.999 31.700 0.009 0.000 0.923 133 V N -1.124 118.850 119.914 0.100 0.000 2.828 133 V HA -0.203 3.916 4.120 -0.001 0.000 0.260 133 V C 1.803 177.937 176.094 0.067 0.000 1.101 133 V CA 1.694 64.029 62.300 0.057 0.000 1.123 133 V CB -1.590 30.193 31.823 -0.067 0.000 0.704 133 V HN 0.379 nan 8.190 nan 0.000 0.493 134 E N 0.472 120.702 120.200 0.050 0.000 2.274 134 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 134 E C 1.943 178.569 176.600 0.043 0.000 0.996 134 E CA 1.038 57.463 56.400 0.041 0.000 0.840 134 E CB -0.066 29.649 29.700 0.025 0.000 0.772 134 E HN 0.641 nan 8.360 nan 0.000 0.491 135 E N -0.733 119.500 120.200 0.054 0.000 2.538 135 E HA 0.089 4.438 4.350 -0.001 0.000 0.207 135 E C 1.100 177.793 176.600 0.155 0.000 1.002 135 E CA 0.208 56.657 56.400 0.083 0.000 0.952 135 E CB 0.777 30.510 29.700 0.055 0.000 1.031 135 E HN 0.201 nan 8.360 nan 0.000 0.476 136 S N -0.053 115.729 115.700 0.138 0.000 2.496 136 S HA 0.109 4.578 4.470 -0.001 0.000 0.224 136 S C 2.132 176.874 174.600 0.237 0.000 0.996 136 S CA 0.503 58.844 58.200 0.235 0.000 0.927 136 S CB 0.151 63.541 63.200 0.317 0.000 0.774 136 S HN 0.191 nan 8.310 nan 0.000 0.524 137 A N 4.091 126.959 122.820 0.079 0.000 1.869 137 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 137 A C 0.531 178.149 177.584 0.058 0.000 1.203 137 A CA 1.975 54.015 52.037 0.004 0.000 0.638 137 A CB -2.020 16.963 19.000 -0.028 0.000 0.831 137 A HN 0.579 nan 8.150 nan 0.000 0.450 138 P HA -0.189 nan 4.420 nan 0.000 0.217 138 P C 1.087 178.355 177.300 -0.054 0.000 1.148 138 P CA 1.452 64.528 63.100 -0.039 0.000 0.834 138 P CB -0.295 31.324 31.700 -0.136 0.000 0.783 139 F N -0.313 119.678 119.950 0.069 0.000 2.335 139 F HA 0.115 4.641 4.527 -0.001 0.000 0.296 139 F C 2.956 178.698 175.800 -0.097 0.000 1.091 139 F CA 0.656 58.714 58.000 0.097 0.000 1.399 139 F CB -0.844 38.244 39.000 0.147 0.000 1.067 139 F HN -0.247 nan 8.300 nan 0.000 0.520 140 R N 0.450 121.038 120.500 0.147 0.000 2.064 140 R HA -0.163 4.177 4.340 -0.001 0.000 0.228 140 R C 2.239 178.510 176.300 -0.049 0.000 1.144 140 R CA 1.850 57.980 56.100 0.050 0.000 0.932 140 R CB -0.448 29.884 30.300 0.054 0.000 0.833 140 R HN 0.296 nan 8.270 nan 0.000 0.429 141 Q N -0.382 119.394 119.800 -0.040 0.000 2.112 141 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 141 Q C 2.064 178.025 176.000 -0.065 0.000 0.987 141 Q CA 1.833 57.609 55.803 -0.045 0.000 0.858 141 Q CB -0.196 28.523 28.738 -0.031 0.000 0.905 141 Q HN 0.385 nan 8.270 nan 0.000 0.420 142 A N 0.902 123.657 122.820 -0.108 0.000 1.969 142 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 142 A C 2.265 179.683 177.584 -0.277 0.000 1.169 142 A CA 1.423 53.399 52.037 -0.101 0.000 0.635 142 A CB -0.656 18.311 19.000 -0.055 0.000 0.810 142 A HN 0.393 nan 8.150 nan 0.000 0.445 143 A N -0.621 121.815 122.820 -0.640 0.000 1.872 143 A HA 0.084 4.404 4.320 -0.001 0.000 0.214 143 A C 2.012 179.513 177.584 -0.139 0.000 1.187 143 A CA 1.501 53.174 52.037 -0.606 0.000 0.614 143 A CB -0.560 18.118 19.000 -0.536 0.000 0.826 143 A HN 0.374 nan 8.150 nan 0.000 0.442 144 L N 0.025 121.192 121.223 -0.093 0.000 1.989 144 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 144 L C 2.562 179.420 176.870 -0.021 0.000 1.071 144 L CA 1.938 56.763 54.840 -0.024 0.000 0.749 144 L CB -0.835 41.215 42.059 -0.015 0.000 0.890 144 L HN 0.347 nan 8.230 nan 0.000 0.431 145 R N -1.486 118.993 120.500 -0.035 0.000 2.200 145 R HA -0.137 4.203 4.340 -0.001 0.000 0.234 145 R C 1.058 177.220 176.300 -0.230 0.000 1.127 145 R CA 0.975 57.011 56.100 -0.108 0.000 0.989 145 R CB -0.285 29.947 30.300 -0.113 0.000 0.869 145 R HN 0.556 nan 8.270 nan 0.000 0.459 146 H N -0.259 118.799 119.070 -0.020 0.000 2.528 146 H HA 0.176 4.732 4.556 -0.001 0.000 0.282 146 H C -0.115 175.230 175.328 0.028 0.000 1.097 146 H CA -0.262 55.797 56.048 0.018 0.000 1.121 146 H CB 0.495 30.294 29.762 0.062 0.000 1.590 146 H HN 0.171 nan 8.280 nan 0.000 0.553 147 N N 1.028 119.773 118.700 0.075 0.000 2.754 147 N HA -0.161 4.579 4.740 -0.001 0.000 0.248 147 N C -0.549 175.024 175.510 0.105 0.000 1.093 147 N CA 0.538 53.631 53.050 0.072 0.000 0.699 147 N CB -1.159 37.362 38.487 0.057 0.000 1.016 147 N HN 0.341 nan 8.380 nan 0.000 0.552 148 I N 0.342 120.979 120.570 0.112 0.000 2.377 148 I HA 0.430 4.599 4.170 -0.001 0.000 0.293 148 I C 0.873 177.048 176.117 0.096 0.000 0.987 148 I CA -1.104 60.282 61.300 0.144 0.000 1.185 148 I CB 1.503 39.640 38.000 0.227 0.000 1.341 148 I HN 0.090 nan 8.210 nan 0.000 0.455 149 A N 9.244 132.136 122.820 0.119 0.000 2.354 149 A HA 0.561 4.880 4.320 -0.001 0.000 0.281 149 A C -2.275 175.308 177.584 -0.001 0.000 1.174 149 A CA -1.234 50.841 52.037 0.063 0.000 0.828 149 A CB -0.204 18.832 19.000 0.060 0.000 1.099 149 A HN 0.432 nan 8.150 nan 0.000 0.516 150 P HA 0.168 nan 4.420 nan 0.000 0.279 150 P C -0.583 176.525 177.300 -0.319 0.000 1.318 150 P CA 0.019 63.026 63.100 -0.156 0.000 0.819 150 P CB 0.411 32.075 31.700 -0.059 0.000 0.927 151 I N 4.970 125.282 120.570 -0.431 0.000 2.395 151 I HA 0.303 4.472 4.170 -0.001 0.000 0.289 151 I C 0.611 176.389 176.117 -0.565 0.000 1.023 151 I CA -0.557 60.477 61.300 -0.444 0.000 1.350 151 I CB -0.567 37.148 38.000 -0.475 0.000 1.409 151 I HN 0.211 nan 8.210 nan 0.000 0.507 152 F N 5.434 125.334 119.950 -0.082 0.000 2.546 152 F HA 0.529 5.056 4.527 -0.001 0.000 0.320 152 F C 0.457 176.250 175.800 -0.011 0.000 1.076 152 F CA -0.681 57.290 58.000 -0.048 0.000 0.928 152 F CB 1.546 40.545 39.000 -0.001 0.000 1.189 152 F HN 0.182 nan 8.300 nan 0.000 0.465 153 I N 2.199 122.850 120.570 0.135 0.000 2.428 153 I HA 0.179 4.349 4.170 -0.001 0.000 0.289 153 I C -0.533 175.668 176.117 0.141 0.000 1.019 153 I CA -0.388 60.978 61.300 0.110 0.000 1.351 153 I CB 1.089 39.068 38.000 -0.036 0.000 1.412 153 I HN 0.515 nan 8.210 nan 0.000 0.513 154 C N 9.700 129.095 119.300 0.159 0.000 2.264 154 C HA 0.557 5.016 4.460 -0.001 0.000 0.322 154 C C -2.129 172.912 174.990 0.085 0.000 1.210 154 C CA -1.774 57.307 59.018 0.106 0.000 1.539 154 C CB 0.095 27.901 27.740 0.110 0.000 2.167 154 C HN 0.524 nan 8.230 nan 0.000 0.463 155 P HA 0.383 nan 4.420 nan 0.000 0.283 155 P C -2.177 175.116 177.300 -0.011 0.000 1.271 155 P CA -1.243 61.865 63.100 0.014 0.000 0.841 155 P CB 1.241 32.941 31.700 -0.000 0.000 1.122 156 P HA -0.186 nan 4.420 nan 0.000 0.216 156 P C 0.904 178.173 177.300 -0.051 0.000 1.153 156 P CA 1.675 64.740 63.100 -0.059 0.000 0.858 156 P CB -0.410 31.228 31.700 -0.104 0.000 0.789 157 N N 0.037 118.708 118.700 -0.048 0.000 2.471 157 N HA 0.072 4.811 4.740 -0.001 0.000 0.205 157 N C 0.408 175.896 175.510 -0.037 0.000 1.251 157 N CA -0.029 52.995 53.050 -0.043 0.000 0.843 157 N CB -0.483 37.980 38.487 -0.039 0.000 1.044 157 N HN 0.031 nan 8.380 nan 0.000 0.461 158 A N 1.057 123.857 122.820 -0.032 0.000 2.466 158 A HA 0.240 4.560 4.320 -0.001 0.000 0.238 158 A C 0.156 177.718 177.584 -0.036 0.000 1.074 158 A CA -0.150 51.871 52.037 -0.027 0.000 0.774 158 A CB 0.067 19.061 19.000 -0.011 0.000 1.015 158 A HN 0.671 nan 8.150 nan 0.000 0.498 159 D N -0.594 119.785 120.400 -0.036 0.000 2.553 159 D HA 0.409 5.048 4.640 -0.001 0.000 0.249 159 D C 0.279 176.562 176.300 -0.029 0.000 1.062 159 D CA -0.466 53.512 54.000 -0.036 0.000 1.085 159 D CB 0.868 41.644 40.800 -0.039 0.000 1.350 159 D HN 0.279 nan 8.370 nan 0.000 0.575 160 D N -0.776 119.614 120.400 -0.017 0.000 2.104 160 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 160 D C 1.122 177.356 176.300 -0.110 0.000 0.994 160 D CA 1.264 55.259 54.000 -0.008 0.000 0.830 160 D CB -0.022 40.791 40.800 0.022 0.000 0.959 160 D HN 0.393 nan 8.370 nan 0.000 0.452 161 D N -0.251 120.082 120.400 -0.112 0.000 2.123 161 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 161 D C 2.167 178.359 176.300 -0.181 0.000 0.992 161 D CA 0.551 54.459 54.000 -0.154 0.000 0.833 161 D CB -0.210 40.527 40.800 -0.105 0.000 0.954 161 D HN 0.190 nan 8.370 nan 0.000 0.455 162 L N 1.319 122.464 121.223 -0.130 0.000 2.017 162 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 162 L C 2.362 179.133 176.870 -0.165 0.000 1.073 162 L CA 1.372 56.133 54.840 -0.132 0.000 0.745 162 L CB -0.714 41.298 42.059 -0.077 0.000 0.894 162 L HN 0.003 nan 8.230 nan 0.000 0.432 163 L N -0.811 120.339 121.223 -0.123 0.000 2.043 163 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 163 L C 2.777 179.498 176.870 -0.248 0.000 1.075 163 L CA 1.702 56.490 54.840 -0.086 0.000 0.752 163 L CB -0.573 41.532 42.059 0.076 0.000 0.891 163 L HN 0.297 nan 8.230 nan 0.000 0.432 164 R N -0.494 119.713 120.500 -0.489 0.000 2.075 164 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 164 R C 2.328 178.326 176.300 -0.504 0.000 1.126 164 R CA 1.197 56.905 56.100 -0.653 0.000 0.963 164 R CB -0.260 29.644 30.300 -0.660 0.000 0.858 164 R HN 0.475 nan 8.270 nan 0.000 0.435 165 Q N 0.088 119.582 119.800 -0.510 0.000 2.046 165 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 165 Q C 2.216 177.727 176.000 -0.815 0.000 0.975 165 Q CA 1.367 56.681 55.803 -0.813 0.000 0.836 165 Q CB 0.023 28.386 28.738 -0.625 0.000 0.896 165 Q HN 0.148 nan 8.270 nan 0.000 0.428 166 V N 0.956 120.596 119.914 -0.457 0.000 2.407 166 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 166 V C 2.172 178.157 176.094 -0.182 0.000 1.055 166 V CA 1.841 63.960 62.300 -0.302 0.000 1.049 166 V CB -0.841 30.915 31.823 -0.112 0.000 0.662 166 V HN 0.394 nan 8.190 nan 0.000 0.455 167 A N -0.692 122.027 122.820 -0.168 0.000 1.897 167 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 167 A C 2.455 179.982 177.584 -0.096 0.000 1.181 167 A CA 1.856 53.856 52.037 -0.062 0.000 0.620 167 A CB -0.536 18.465 19.000 0.003 0.000 0.821 167 A HN 0.494 nan 8.150 nan 0.000 0.443 168 S N -1.162 114.386 115.700 -0.253 0.000 2.402 168 S HA -0.076 4.393 4.470 -0.001 0.000 0.229 168 S C 1.511 176.101 174.600 -0.017 0.000 1.021 168 S CA 1.333 59.419 58.200 -0.191 0.000 0.974 168 S CB -0.360 62.627 63.200 -0.355 0.000 0.800 168 S HN 0.697 nan 8.310 nan 0.000 0.484 169 Y N 0.826 121.060 120.300 -0.110 0.000 2.535 169 Y HA 0.402 4.952 4.550 -0.000 0.000 0.266 169 Y C 1.662 177.632 175.900 0.117 0.000 1.088 169 Y CA -0.930 57.121 58.100 -0.081 0.000 1.285 169 Y CB -1.045 37.210 38.460 -0.342 0.000 1.166 169 Y HN 0.155 nan 8.280 nan 0.000 0.525 170 G N 1.128 110.102 108.800 0.291 0.000 2.599 170 G HA2 0.557 4.517 3.960 -0.001 0.000 0.264 170 G HA3 0.557 4.517 3.960 -0.001 0.000 0.264 170 G C -0.086 174.929 174.900 0.191 0.000 1.200 170 G CA -0.394 44.940 45.100 0.389 0.000 0.896 170 G HN -0.075 nan 8.290 nan 0.000 0.536 171 R N -1.397 119.165 120.500 0.104 0.000 2.752 171 R HA 0.597 4.936 4.340 -0.001 0.000 0.271 171 R C 0.665 176.940 176.300 -0.041 0.000 1.026 171 R CA 0.015 56.154 56.100 0.065 0.000 0.901 171 R CB 0.872 31.220 30.300 0.081 0.000 1.243 171 R HN 1.475 nan 8.270 nan 0.000 0.463 172 G N 0.582 109.383 108.800 0.002 0.000 4.766 172 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.314 172 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.314 172 G C -0.669 174.235 174.900 0.006 0.000 1.427 172 G CA 0.978 45.954 45.100 -0.207 0.000 1.024 172 G HN 0.797 nan 8.290 nan 0.000 0.754 173 Y N -1.624 118.593 120.300 -0.137 0.000 2.638 173 Y HA 0.771 5.321 4.550 -0.001 0.000 0.335 173 Y C -0.250 175.677 175.900 0.045 0.000 1.155 173 Y CA -0.602 57.510 58.100 0.020 0.000 1.046 173 Y CB 0.710 39.225 38.460 0.091 0.000 1.303 173 Y HN 0.376 nan 8.280 nan 0.000 0.460 174 T N 1.891 116.609 114.554 0.273 0.000 2.837 174 T HA 0.240 4.589 4.350 -0.001 0.000 0.285 174 T C -1.637 173.294 174.700 0.385 0.000 0.984 174 T CA -0.285 61.952 62.100 0.227 0.000 1.049 174 T CB 0.384 69.351 68.868 0.164 0.000 0.947 174 T HN 0.571 nan 8.240 nan 0.000 0.472 175 Y N 3.502 123.932 120.300 0.217 0.000 2.383 175 Y HA 0.519 5.068 4.550 -0.001 0.000 0.344 175 Y C -0.756 175.239 175.900 0.160 0.000 0.986 175 Y CA -1.230 57.023 58.100 0.256 0.000 1.175 175 Y CB 0.415 38.996 38.460 0.201 0.000 1.152 175 Y HN 0.412 nan 8.280 nan 0.000 0.511 176 L N 7.058 128.408 121.223 0.211 0.000 2.295 176 L HA 0.503 4.842 4.340 -0.001 0.000 0.285 176 L C -1.033 175.958 176.870 0.201 0.000 1.035 176 L CA -0.165 54.782 54.840 0.178 0.000 0.806 176 L CB 0.962 43.081 42.059 0.101 0.000 1.214 176 L HN 0.728 nan 8.230 nan 0.000 0.426 191 L N -1.189 119.969 121.223 -0.109 0.000 2.053 191 L HA -0.085 4.254 4.340 -0.001 0.000 0.572 191 L C -2.610 174.225 176.870 -0.059 0.000 1.000 191 L CA -0.666 54.085 54.840 -0.148 0.000 1.241 191 L CB -1.357 40.614 42.059 -0.145 0.000 1.982 191 L HN 0.716 nan 8.230 nan 0.000 1.021 192 P HA 0.154 nan 4.420 nan 0.000 0.268 192 P C 0.631 177.981 177.300 0.084 0.000 1.205 192 P CA -0.575 62.563 63.100 0.063 0.000 0.771 192 P CB 0.823 32.596 31.700 0.123 0.000 0.858 193 L N 3.531 124.810 121.223 0.093 0.000 1.990 193 L HA -0.251 4.088 4.340 -0.001 0.000 0.213 193 L C 2.261 179.210 176.870 0.131 0.000 1.072 193 L CA 2.198 57.095 54.840 0.096 0.000 0.755 193 L CB -1.373 40.740 42.059 0.090 0.000 0.889 193 L HN 0.573 nan 8.230 nan 0.000 0.432 194 H N -1.770 117.329 119.070 0.048 0.000 2.394 194 H HA -0.266 4.289 4.556 -0.001 0.000 0.297 194 H C 2.251 177.613 175.328 0.056 0.000 1.113 194 H CA 2.425 58.496 56.048 0.037 0.000 1.277 194 H CB -0.352 29.427 29.762 0.028 0.000 1.370 194 H HN 0.627 nan 8.280 nan 0.000 0.506 195 H N -0.479 118.481 119.070 -0.182 0.000 2.448 195 H HA -0.027 4.529 4.556 -0.000 0.000 0.292 195 H C 2.131 177.389 175.328 -0.117 0.000 1.035 195 H CA 1.149 57.063 56.048 -0.225 0.000 1.349 195 H CB -0.279 29.387 29.762 -0.161 0.000 1.425 195 H HN 0.444 nan 8.280 nan 0.000 0.539 196 L N 0.831 122.139 121.223 0.141 0.000 2.027 196 L HA -0.072 4.268 4.340 -0.001 0.000 0.206 196 L C 2.473 179.378 176.870 0.058 0.000 1.074 196 L CA 1.282 56.179 54.840 0.096 0.000 0.745 196 L CB -0.748 41.346 42.059 0.059 0.000 0.898 196 L HN 0.221 nan 8.230 nan 0.000 0.433 197 I N -0.800 119.795 120.570 0.042 0.000 2.226 197 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 197 I C 2.370 178.471 176.117 -0.027 0.000 1.100 197 I CA 1.088 62.400 61.300 0.020 0.000 1.374 197 I CB -0.309 37.713 38.000 0.037 0.000 1.057 197 I HN 0.291 nan 8.210 nan 0.000 0.413 198 E N 1.070 121.228 120.200 -0.070 0.000 2.051 198 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 198 E C 2.164 178.641 176.600 -0.205 0.000 0.991 198 E CA 1.120 57.433 56.400 -0.145 0.000 0.799 198 E CB -0.017 29.542 29.700 -0.235 0.000 0.748 198 E HN 0.135 nan 8.360 nan 0.000 0.449 199 K N 0.110 120.392 120.400 -0.196 0.000 2.097 199 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 199 K C 2.209 178.631 176.600 -0.297 0.000 1.049 199 K CA 0.744 56.833 56.287 -0.330 0.000 0.933 199 K CB -0.430 32.018 32.500 -0.086 0.000 0.717 199 K HN 0.232 nan 8.250 nan 0.000 0.442 200 L N 0.621 121.811 121.223 -0.055 0.000 2.046 200 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 200 L C 2.432 179.285 176.870 -0.028 0.000 1.077 200 L CA 1.395 56.254 54.840 0.031 0.000 0.747 200 L CB -0.346 41.743 42.059 0.051 0.000 0.896 200 L HN 0.131 nan 8.230 nan 0.000 0.432 201 K N -0.113 120.245 120.400 -0.070 0.000 2.063 201 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 201 K C 2.070 178.580 176.600 -0.149 0.000 1.048 201 K CA 1.577 57.837 56.287 -0.046 0.000 0.928 201 K CB -0.091 32.383 32.500 -0.044 0.000 0.713 201 K HN 0.262 nan 8.250 nan 0.000 0.442 202 E N -0.250 119.755 120.200 -0.324 0.000 2.058 202 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 202 E C 1.399 177.596 176.600 -0.670 0.000 0.997 202 E CA 1.329 57.424 56.400 -0.508 0.000 0.801 202 E CB -0.005 29.326 29.700 -0.616 0.000 0.746 202 E HN 0.334 nan 8.360 nan 0.000 0.450 203 Y N -0.433 119.670 120.300 -0.328 0.000 2.561 203 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 203 Y C 0.286 176.065 175.900 -0.200 0.000 1.141 203 Y CA 0.976 58.913 58.100 -0.271 0.000 1.303 203 Y CB -0.072 38.300 38.460 -0.145 0.000 1.015 203 Y HN 0.179 nan 8.280 nan 0.000 0.547 204 H N -2.174 116.954 119.070 0.096 0.000 2.933 204 H HA -0.086 4.469 4.556 -0.001 0.000 0.301 204 H C 0.696 176.057 175.328 0.056 0.000 1.280 204 H CA -0.135 55.945 56.048 0.054 0.000 1.155 204 H CB -1.577 28.213 29.762 0.047 0.000 1.379 204 H HN 0.313 nan 8.280 nan 0.000 0.419 205 A N 0.094 123.003 122.820 0.147 0.000 2.448 205 A HA 0.632 4.951 4.320 -0.001 0.000 0.239 205 A C 1.108 178.748 177.584 0.094 0.000 1.080 205 A CA 0.261 52.362 52.037 0.105 0.000 0.779 205 A CB 0.391 19.444 19.000 0.089 0.000 1.026 205 A HN 0.795 nan 8.150 nan 0.000 0.499 206 A N 1.607 124.480 122.820 0.090 0.000 2.406 206 A HA 0.525 4.845 4.320 -0.001 0.000 0.243 206 A C -2.237 175.374 177.584 0.044 0.000 1.082 206 A CA -1.117 50.970 52.037 0.084 0.000 0.786 206 A CB -0.837 18.225 19.000 0.103 0.000 1.029 206 A HN 0.629 nan 8.150 nan 0.000 0.495 207 P HA 0.115 nan 4.420 nan 0.000 0.258 207 P C -0.367 176.887 177.300 -0.077 0.000 1.172 207 P CA 0.906 63.866 63.100 -0.232 0.000 0.762 207 P CB 0.218 31.417 31.700 -0.834 0.000 0.764 208 A N 5.239 128.032 122.820 -0.046 0.000 2.454 208 A HA 0.320 4.640 4.320 -0.001 0.000 0.260 208 A C -0.081 177.500 177.584 -0.005 0.000 1.106 208 A CA -0.132 51.922 52.037 0.028 0.000 0.780 208 A CB -0.352 18.664 19.000 0.027 0.000 1.044 208 A HN 0.509 nan 8.150 nan 0.000 0.498 209 L N 2.824 124.057 121.223 0.017 0.000 2.322 209 L HA 0.320 4.659 4.340 -0.001 0.000 0.281 209 L C 0.243 177.055 176.870 -0.096 0.000 1.014 209 L CA -0.735 54.055 54.840 -0.083 0.000 0.815 209 L CB 1.603 43.516 42.059 -0.244 0.000 1.247 209 L HN 0.681 nan 8.230 nan 0.000 0.421 210 Q N 1.522 121.286 119.800 -0.060 0.000 2.293 210 Q HA 0.173 4.513 4.340 -0.001 0.000 0.263 210 Q C 0.605 176.557 176.000 -0.079 0.000 1.002 210 Q CA 0.165 55.954 55.803 -0.023 0.000 0.910 210 Q CB 1.779 30.533 28.738 0.026 0.000 1.185 210 Q HN 0.891 nan 8.270 nan 0.000 0.401 211 G N 3.372 112.121 108.800 -0.085 0.000 2.850 211 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.211 211 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.211 211 G C 0.022 174.977 174.900 0.091 0.000 1.124 211 G CA -0.152 44.879 45.100 -0.115 0.000 0.769 211 G HN 0.502 nan 8.290 nan 0.000 0.535 212 F N 2.339 122.308 119.950 0.033 0.000 2.467 212 F HA 0.458 4.984 4.527 -0.001 0.000 0.362 212 F C 1.345 177.176 175.800 0.051 0.000 1.090 212 F CA 0.080 58.113 58.000 0.056 0.000 1.202 212 F CB 1.043 40.078 39.000 0.058 0.000 1.113 212 F HN 0.189 nan 8.300 nan 0.000 0.541 213 G N 6.583 114.948 108.800 -0.726 0.000 2.390 213 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.299 213 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.299 213 G C -0.006 174.813 174.900 -0.136 0.000 1.002 213 G CA -0.053 44.756 45.100 -0.486 0.000 0.979 213 G HN 0.500 nan 8.290 nan 0.000 0.513 214 I N 1.095 121.635 120.570 -0.050 0.000 2.329 214 I HA 0.212 4.381 4.170 -0.001 0.000 0.295 214 I C 1.020 177.195 176.117 0.097 0.000 1.109 214 I CA 0.360 61.685 61.300 0.042 0.000 1.297 214 I CB 0.477 38.529 38.000 0.085 0.000 1.433 214 I HN 0.105 nan 8.210 nan 0.000 0.509 215 S N 2.791 118.543 115.700 0.088 0.000 2.687 215 S HA 0.114 4.583 4.470 -0.001 0.000 0.247 215 S C 0.601 175.321 174.600 0.201 0.000 1.050 215 S CA -0.381 57.918 58.200 0.166 0.000 1.063 215 S CB 0.579 63.822 63.200 0.073 0.000 1.039 215 S HN 0.703 nan 8.310 nan 0.000 0.580 216 S N 1.030 116.790 115.700 0.101 0.000 2.542 216 S HA 0.569 5.038 4.470 -0.001 0.000 0.293 216 S C -2.734 171.855 174.600 -0.019 0.000 1.089 216 S CA -1.420 56.820 58.200 0.067 0.000 0.961 216 S CB 1.930 65.154 63.200 0.041 0.000 1.062 216 S HN -0.224 nan 8.310 nan 0.000 0.483 217 P HA -0.154 nan 4.420 nan 0.000 0.216 217 P C 1.457 178.708 177.300 -0.082 0.000 1.150 217 P CA 1.372 64.392 63.100 -0.134 0.000 0.843 217 P CB 0.097 31.717 31.700 -0.132 0.000 0.787 218 E N -0.134 120.040 120.200 -0.043 0.000 2.114 218 E HA -0.273 4.076 4.350 -0.001 0.000 0.199 218 E C 2.106 178.695 176.600 -0.018 0.000 1.008 218 E CA 1.644 58.029 56.400 -0.025 0.000 0.810 218 E CB -0.902 28.792 29.700 -0.009 0.000 0.739 218 E HN 0.110 nan 8.360 nan 0.000 0.456 219 Q N -0.336 119.458 119.800 -0.011 0.000 2.167 219 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 219 Q C 2.276 178.274 176.000 -0.003 0.000 0.970 219 Q CA 1.331 57.136 55.803 0.004 0.000 0.855 219 Q CB 0.033 28.783 28.738 0.019 0.000 0.911 219 Q HN 0.345 nan 8.270 nan 0.000 0.438 220 V N 0.306 120.200 119.914 -0.033 0.000 2.307 220 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 220 V C 2.293 178.373 176.094 -0.024 0.000 1.045 220 V CA 1.822 64.103 62.300 -0.032 0.000 1.024 220 V CB -0.792 30.964 31.823 -0.112 0.000 0.651 220 V HN 0.231 nan 8.190 nan 0.000 0.449 221 S N 0.997 116.675 115.700 -0.037 0.000 2.370 221 S HA -0.196 4.273 4.470 -0.001 0.000 0.226 221 S C 2.279 176.872 174.600 -0.013 0.000 1.033 221 S CA 1.468 59.652 58.200 -0.027 0.000 1.011 221 S CB -0.666 62.515 63.200 -0.033 0.000 0.852 221 S HN 0.651 nan 8.310 nan 0.000 0.457 222 A N 1.908 124.723 122.820 -0.007 0.000 1.908 222 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 222 A C 2.405 179.994 177.584 0.009 0.000 1.181 222 A CA 1.918 53.956 52.037 0.001 0.000 0.627 222 A CB -1.248 17.758 19.000 0.009 0.000 0.818 222 A HN 0.550 nan 8.150 nan 0.000 0.445 223 A N -0.598 122.231 122.820 0.015 0.000 1.858 223 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 223 A C 2.243 179.836 177.584 0.014 0.000 1.190 223 A CA 1.859 53.909 52.037 0.022 0.000 0.617 223 A CB -1.108 17.909 19.000 0.028 0.000 0.827 223 A HN 0.455 nan 8.150 nan 0.000 0.443 224 V N 0.114 120.033 119.914 0.010 0.000 2.282 224 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 224 V C 2.664 178.759 176.094 0.001 0.000 1.057 224 V CA 2.433 64.737 62.300 0.006 0.000 1.032 224 V CB -0.854 30.972 31.823 0.005 0.000 0.645 224 V HN 0.624 nan 8.190 nan 0.000 0.447 225 R N 0.048 120.547 120.500 -0.002 0.000 2.096 225 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 225 R C 2.197 178.493 176.300 -0.006 0.000 1.127 225 R CA 1.484 57.579 56.100 -0.008 0.000 0.968 225 R CB -0.399 29.893 30.300 -0.013 0.000 0.861 225 R HN 0.520 nan 8.270 nan 0.000 0.440 226 A N -0.640 122.182 122.820 0.003 0.000 2.172 226 A HA 0.067 4.387 4.320 -0.001 0.000 0.216 226 A C 1.452 179.054 177.584 0.031 0.000 1.154 226 A CA 1.295 53.342 52.037 0.016 0.000 0.701 226 A CB -0.227 18.793 19.000 0.033 0.000 0.789 226 A HN 0.602 nan 8.150 nan 0.000 0.465 227 G N -2.776 106.033 108.800 0.016 0.000 2.184 227 G HA2 0.167 4.126 3.960 -0.001 0.000 0.206 227 G HA3 0.167 4.126 3.960 -0.001 0.000 0.206 227 G C 0.349 175.247 174.900 -0.004 0.000 0.995 227 G CA 0.117 45.223 45.100 0.010 0.000 0.651 227 G HN 1.532 nan 8.290 nan 0.000 0.511 228 A N 0.468 123.289 122.820 0.001 0.000 2.401 228 A HA 0.794 5.114 4.320 -0.001 0.000 0.259 228 A C 1.556 179.121 177.584 -0.031 0.000 1.103 228 A CA 1.059 53.089 52.037 -0.011 0.000 0.789 228 A CB 0.809 19.812 19.000 0.005 0.000 1.035 228 A HN 1.742 nan 8.150 nan 0.000 0.491 229 A N 1.921 124.694 122.820 -0.078 0.000 2.248 229 A HA 0.465 4.784 4.320 -0.001 0.000 0.210 229 A C 1.182 178.760 177.584 -0.010 0.000 1.174 229 A CA 1.429 53.399 52.037 -0.111 0.000 0.750 229 A CB -0.742 18.045 19.000 -0.354 0.000 0.780 229 A HN 2.396 nan 8.150 nan 0.000 0.478 230 G N -3.107 105.698 108.800 0.008 0.000 2.324 230 G HA2 0.591 4.551 3.960 -0.001 0.000 0.293 230 G HA3 0.591 4.551 3.960 -0.001 0.000 0.293 230 G C -1.222 173.692 174.900 0.024 0.000 1.297 230 G CA -0.096 45.036 45.100 0.052 0.000 0.853 230 G HN 1.272 nan 8.290 nan 0.000 0.535 231 A N -0.581 122.275 122.820 0.060 0.000 2.393 231 A HA 0.825 5.145 4.320 -0.001 0.000 0.306 231 A C -0.782 176.810 177.584 0.013 0.000 1.050 231 A CA -0.536 51.531 52.037 0.051 0.000 0.724 231 A CB 1.189 20.264 19.000 0.124 0.000 1.248 231 A HN 0.917 nan 8.150 nan 0.000 0.424 232 I N 1.676 122.192 120.570 -0.091 0.000 2.336 232 I HA 0.346 4.516 4.170 -0.001 0.000 0.292 232 I C 0.617 176.732 176.117 -0.002 0.000 0.991 232 I CA -0.141 61.077 61.300 -0.137 0.000 1.227 232 I CB 2.008 39.858 38.000 -0.250 0.000 1.366 232 I HN 0.549 nan 8.210 nan 0.000 0.466 233 S N 4.948 120.680 115.700 0.053 0.000 2.461 233 S HA 0.523 4.993 4.470 -0.001 0.000 0.322 233 S C 0.624 175.335 174.600 0.185 0.000 1.063 233 S CA -0.489 57.832 58.200 0.201 0.000 1.120 233 S CB 0.522 64.002 63.200 0.465 0.000 0.968 233 S HN 0.801 nan 8.310 nan 0.000 0.467 234 G N 3.156 112.031 108.800 0.125 0.000 2.781 234 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.157 234 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.157 234 G C 1.513 176.520 174.900 0.179 0.000 1.823 234 G CA 0.501 45.672 45.100 0.119 0.000 0.932 234 G HN 1.030 nan 8.290 nan 0.000 0.398 235 S N 0.812 116.564 115.700 0.086 0.000 2.407 235 S HA -0.164 4.305 4.470 -0.001 0.000 0.235 235 S C 2.521 177.160 174.600 0.065 0.000 1.036 235 S CA 1.916 60.167 58.200 0.085 0.000 1.013 235 S CB -0.799 62.415 63.200 0.023 0.000 0.820 235 S HN 0.948 nan 8.310 nan 0.000 0.476 236 A N 1.793 124.648 122.820 0.057 0.000 1.927 236 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 236 A C 2.136 179.666 177.584 -0.091 0.000 1.185 236 A CA 1.849 53.867 52.037 -0.031 0.000 0.639 236 A CB -0.814 18.218 19.000 0.052 0.000 0.820 236 A HN 0.530 nan 8.150 nan 0.000 0.451 237 I N -0.717 119.903 120.570 0.083 0.000 2.252 237 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 237 I C 2.375 178.508 176.117 0.027 0.000 1.102 237 I CA 0.996 62.347 61.300 0.085 0.000 1.385 237 I CB -0.327 37.787 38.000 0.190 0.000 1.064 237 I HN 0.136 nan 8.210 nan 0.000 0.414 238 V N 0.589 120.540 119.914 0.061 0.000 2.332 238 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 238 V C 2.430 178.527 176.094 0.005 0.000 1.055 238 V CA 1.851 64.179 62.300 0.047 0.000 1.038 238 V CB -0.832 31.049 31.823 0.098 0.000 0.651 238 V HN 0.405 nan 8.190 nan 0.000 0.450 239 K N -0.120 120.267 120.400 -0.021 0.000 2.032 239 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 239 K C 2.039 178.597 176.600 -0.070 0.000 1.048 239 K CA 1.716 57.973 56.287 -0.050 0.000 0.927 239 K CB -0.341 32.111 32.500 -0.080 0.000 0.712 239 K HN 0.395 nan 8.250 nan 0.000 0.441 240 I N 0.987 121.493 120.570 -0.107 0.000 2.226 240 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 240 I C 2.254 178.343 176.117 -0.046 0.000 1.100 240 I CA 1.254 62.496 61.300 -0.098 0.000 1.374 240 I CB -0.309 37.617 38.000 -0.122 0.000 1.057 240 I HN 0.133 nan 8.210 nan 0.000 0.413 241 I N 0.636 121.188 120.570 -0.029 0.000 2.163 241 I HA -0.299 3.871 4.170 -0.001 0.000 0.243 241 I C 2.509 178.619 176.117 -0.012 0.000 1.085 241 I CA 1.615 62.907 61.300 -0.013 0.000 1.347 241 I CB -0.419 37.577 38.000 -0.006 0.000 1.044 241 I HN 0.268 nan 8.210 nan 0.000 0.408 242 E N 0.744 120.937 120.200 -0.012 0.000 2.031 242 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 242 E C 2.185 178.778 176.600 -0.012 0.000 0.994 242 E CA 1.060 57.456 56.400 -0.008 0.000 0.800 242 E CB -0.159 29.538 29.700 -0.004 0.000 0.752 242 E HN 0.334 nan 8.360 nan 0.000 0.447 243 K N 0.803 121.190 120.400 -0.021 0.000 2.113 243 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 243 K C 0.633 177.223 176.600 -0.017 0.000 1.047 243 K CA 1.552 57.825 56.287 -0.023 0.000 0.928 243 K CB -0.032 32.446 32.500 -0.037 0.000 0.716 243 K HN 0.020 nan 8.250 nan 0.000 0.446 244 N N 0.114 118.804 118.700 -0.016 0.000 2.275 244 N HA 0.053 4.793 4.740 -0.001 0.000 0.236 244 N C 0.452 175.958 175.510 -0.006 0.000 1.154 244 N CA -0.232 52.812 53.050 -0.010 0.000 0.866 244 N CB 0.535 39.016 38.487 -0.010 0.000 1.093 244 N HN -0.017 nan 8.380 nan 0.000 0.515 245 L N 0.644 121.865 121.223 -0.005 0.000 2.197 245 L HA -0.146 4.193 4.340 -0.001 0.000 0.215 245 L C 1.547 178.417 176.870 0.000 0.000 1.095 245 L CA 1.460 56.299 54.840 -0.002 0.000 0.764 245 L CB -0.190 41.869 42.059 -0.000 0.000 0.897 245 L HN 0.270 nan 8.230 nan 0.000 0.436 246 A N -2.951 119.869 122.820 0.000 0.000 2.500 246 A HA 0.376 4.695 4.320 -0.001 0.000 0.267 246 A C 0.980 178.565 177.584 0.001 0.000 1.290 246 A CA 0.183 52.220 52.037 0.001 0.000 0.928 246 A CB 0.012 19.013 19.000 0.002 0.000 1.066 246 A HN 0.228 nan 8.150 nan 0.000 0.516 247 S N 1.269 116.970 115.700 0.001 0.000 2.422 247 S HA 0.221 4.690 4.470 -0.001 0.000 0.226 247 S C -1.898 172.703 174.600 0.003 0.000 1.242 247 S CA -0.642 57.559 58.200 0.001 0.000 1.231 247 S CB 0.542 63.742 63.200 -0.000 0.000 1.067 247 S HN 0.466 nan 8.310 nan 0.000 0.462 248 P HA -0.101 nan 4.420 nan 0.000 0.217 248 P C 1.352 178.656 177.300 0.007 0.000 1.151 248 P CA 0.914 64.016 63.100 0.004 0.000 0.828 248 P CB 0.315 32.017 31.700 0.004 0.000 0.788 249 K N -0.294 120.111 120.400 0.007 0.000 2.097 249 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 249 K C 2.253 178.860 176.600 0.011 0.000 1.049 249 K CA 1.217 57.509 56.287 0.009 0.000 0.933 249 K CB -0.095 32.410 32.500 0.008 0.000 0.717 249 K HN -0.050 nan 8.250 nan 0.000 0.442 250 Q N -0.051 119.754 119.800 0.009 0.000 2.398 250 Q HA -0.054 4.286 4.340 -0.001 0.000 0.204 250 Q C 1.805 177.811 176.000 0.009 0.000 0.932 250 Q CA 0.645 56.454 55.803 0.009 0.000 0.916 250 Q CB 0.068 28.810 28.738 0.006 0.000 1.024 250 Q HN 0.469 nan 8.270 nan 0.000 0.504 251 M N 0.000 119.604 119.600 0.007 0.000 2.086 251 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 251 M C 1.285 177.595 176.300 0.016 0.000 1.067 251 M CA 1.361 56.664 55.300 0.006 0.000 1.116 251 M CB -0.001 32.601 32.600 0.003 0.000 1.348 251 M HN 0.149 nan 8.290 nan 0.000 0.407 252 L N 1.105 122.339 121.223 0.018 0.000 2.012 252 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 252 L C 2.957 179.847 176.870 0.034 0.000 1.073 252 L CA 2.253 57.109 54.840 0.026 0.000 0.748 252 L CB -1.929 40.143 42.059 0.020 0.000 0.891 252 L HN 0.420 nan 8.230 nan 0.000 0.431 253 A N -0.915 121.922 122.820 0.028 0.000 1.883 253 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 253 A C 2.252 179.862 177.584 0.044 0.000 1.186 253 A CA 1.705 53.761 52.037 0.031 0.000 0.624 253 A CB -0.510 18.503 19.000 0.023 0.000 0.822 253 A HN 0.507 nan 8.150 nan 0.000 0.444 254 E N -0.306 119.918 120.200 0.039 0.000 2.077 254 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 254 E C 2.019 178.678 176.600 0.098 0.000 0.989 254 E CA 1.166 57.595 56.400 0.049 0.000 0.800 254 E CB -0.315 29.394 29.700 0.014 0.000 0.746 254 E HN 0.634 nan 8.360 nan 0.000 0.452 255 L N 0.501 121.779 121.223 0.092 0.000 2.042 255 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 255 L C 2.803 179.775 176.870 0.170 0.000 1.076 255 L CA 1.275 56.207 54.840 0.154 0.000 0.749 255 L CB -0.367 41.756 42.059 0.108 0.000 0.893 255 L HN 0.092 nan 8.230 nan 0.000 0.432 256 R N -0.243 120.319 120.500 0.103 0.000 2.070 256 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 256 R C 2.458 178.804 176.300 0.076 0.000 1.138 256 R CA 1.954 58.100 56.100 0.077 0.000 0.936 256 R CB -0.175 30.154 30.300 0.048 0.000 0.839 256 R HN 0.201 nan 8.270 nan 0.000 0.429 257 S N 0.452 116.199 115.700 0.078 0.000 2.383 257 S HA -0.179 4.291 4.470 -0.001 0.000 0.229 257 S C 1.469 176.121 174.600 0.087 0.000 1.030 257 S CA 1.403 59.642 58.200 0.065 0.000 1.002 257 S CB -0.461 62.778 63.200 0.064 0.000 0.829 257 S HN 0.380 nan 8.310 nan 0.000 0.467 258 F N 2.601 122.546 119.950 -0.008 0.000 2.075 258 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 258 F C 2.165 177.939 175.800 -0.043 0.000 1.113 258 F CA 1.022 59.011 58.000 -0.019 0.000 1.218 258 F CB -0.732 38.276 39.000 0.014 0.000 0.984 258 F HN -0.024 nan 8.300 nan 0.000 0.472 259 V N -0.241 119.615 119.914 -0.097 0.000 2.407 259 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 259 V C 2.450 178.416 176.094 -0.214 0.000 1.055 259 V CA 2.026 64.242 62.300 -0.140 0.000 1.049 259 V CB -1.074 30.832 31.823 0.138 0.000 0.662 259 V HN 0.375 nan 8.190 nan 0.000 0.455 260 S N 0.489 116.119 115.700 -0.117 0.000 2.382 260 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 260 S C 2.211 176.705 174.600 -0.178 0.000 1.027 260 S CA 1.395 59.529 58.200 -0.109 0.000 0.991 260 S CB -0.477 62.692 63.200 -0.052 0.000 0.823 260 S HN 0.660 nan 8.310 nan 0.000 0.469 261 A N 2.148 124.836 122.820 -0.220 0.000 1.873 261 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 261 A C 2.163 179.527 177.584 -0.366 0.000 1.186 261 A CA 1.368 53.267 52.037 -0.231 0.000 0.616 261 A CB -0.556 18.339 19.000 -0.175 0.000 0.823 261 A HN 0.336 nan 8.150 nan 0.000 0.442 262 M N -0.590 118.620 119.600 -0.650 0.000 2.108 262 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 262 M C 2.088 177.926 176.300 -0.770 0.000 1.066 262 M CA 1.975 56.702 55.300 -0.955 0.000 1.107 262 M CB -1.065 30.411 32.600 -1.872 0.000 1.356 262 M HN 0.392 nan 8.290 nan 0.000 0.406 263 K N 0.668 120.705 120.400 -0.604 0.000 2.025 263 K HA 0.052 4.371 4.320 -0.001 0.000 0.207 263 K C 1.951 178.447 176.600 -0.172 0.000 1.049 263 K CA 1.780 57.909 56.287 -0.264 0.000 0.933 263 K CB -0.761 31.680 32.500 -0.099 0.000 0.714 263 K HN 0.197 nan 8.250 nan 0.000 0.438 264 A N 0.772 123.494 122.820 -0.164 0.000 1.892 264 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 264 A C 2.367 179.888 177.584 -0.105 0.000 1.188 264 A CA 2.490 54.462 52.037 -0.109 0.000 0.631 264 A CB -1.223 17.718 19.000 -0.099 0.000 0.822 264 A HN 0.432 nan 8.150 nan 0.000 0.447 265 A N 0.088 122.821 122.820 -0.146 0.000 2.070 265 A HA -0.036 4.283 4.320 -0.001 0.000 0.220 265 A C 2.313 179.841 177.584 -0.094 0.000 1.159 265 A CA 2.048 54.012 52.037 -0.121 0.000 0.656 265 A CB -0.816 18.091 19.000 -0.155 0.000 0.800 265 A HN 1.051 nan 8.150 nan 0.000 0.453 266 S N -0.509 115.135 115.700 -0.094 0.000 2.527 266 S HA 0.046 4.515 4.470 -0.001 0.000 0.222 266 S C 0.862 175.451 174.600 -0.018 0.000 0.985 266 S CA -0.236 57.940 58.200 -0.039 0.000 0.921 266 S CB -0.205 62.992 63.200 -0.005 0.000 0.772 266 S HN 0.546 nan 8.310 nan 0.000 0.529 267 R N 2.107 122.591 120.500 -0.027 0.000 2.351 267 R HA 0.650 4.990 4.340 -0.001 0.000 0.321 267 R C -0.022 176.268 176.300 -0.017 0.000 1.182 267 R CA 0.224 56.315 56.100 -0.015 0.000 1.011 267 R CB 0.181 30.469 30.300 -0.020 0.000 1.048 267 R HN 0.459 nan 8.270 nan 0.000 0.490 268 A N 0.000 122.814 122.820 -0.010 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 268 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486