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 2g7u_1_D DATA FIRST_RESID 9 DATA SEQUENCE IQSIERGFAV LLAFDAQRPN PTLAELATEA GLSRPAVRRI LLTLQKLGYV DATA SEQUENCE AGSGGRWSLT PRVLSIGQHY SESHALIEAA XPRLLEVAEK TQESASLGVL DATA SEQUENCE DGADVVYAAR VPVRRIXSIN VSVGTRVPAY ATSXGRALLA WAPADVVERV DATA SEQUENCE VAESTFQKLG PETIGTAAEL ERELAKVREQ GFALTSEELE KGLISLAAPV DATA SEQUENCE HDAGGTVVGV VACSTSSARN TPAQFREQAV PCVLAAAAAL SADXGFAG 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.128 176.117 0.018 0.000 1.063 9 I CA 0.000 61.309 61.300 0.015 0.000 1.566 9 I CB 0.000 38.010 38.000 0.017 0.000 1.214 10 Q N 2.308 122.113 119.800 0.010 0.000 2.349 10 Q HA 0.005 4.334 4.340 -0.018 0.000 0.209 10 Q C 1.814 177.816 176.000 0.004 0.000 0.920 10 Q CA 1.259 57.067 55.803 0.008 0.000 0.901 10 Q CB -0.019 28.720 28.738 0.001 0.000 1.021 10 Q HN 0.867 nan 8.270 nan 0.000 0.519 11 S N -0.338 115.358 115.700 -0.007 0.000 2.461 11 S HA 0.014 4.473 4.470 -0.018 0.000 0.228 11 S C 1.976 176.551 174.600 -0.042 0.000 1.005 11 S CA 0.988 59.171 58.200 -0.027 0.000 0.942 11 S CB -0.410 62.770 63.200 -0.034 0.000 0.776 11 S HN 0.579 nan 8.310 nan 0.000 0.514 12 I N 2.047 122.611 120.570 -0.010 0.000 2.286 12 I HA -0.068 4.091 4.170 -0.018 0.000 0.245 12 I C 2.827 179.006 176.117 0.102 0.000 1.104 12 I CA 1.509 62.811 61.300 0.004 0.000 1.397 12 I CB -0.341 37.705 38.000 0.077 0.000 1.072 12 I HN 0.372 nan 8.210 nan 0.000 0.417 13 E N 1.392 121.660 120.200 0.115 0.000 2.106 13 E HA -0.261 4.078 4.350 -0.018 0.000 0.192 13 E C 2.600 179.255 176.600 0.092 0.000 0.984 13 E CA 1.481 57.965 56.400 0.140 0.000 0.806 13 E CB 0.103 29.847 29.700 0.074 0.000 0.750 13 E HN 0.457 nan 8.360 nan 0.000 0.458 14 R N 0.468 120.981 120.500 0.021 0.000 2.073 14 R HA 0.018 4.347 4.340 -0.018 0.000 0.229 14 R C 2.452 178.718 176.300 -0.057 0.000 1.120 14 R CA 1.429 57.519 56.100 -0.016 0.000 0.967 14 R CB -1.884 28.395 30.300 -0.034 0.000 0.862 14 R HN 0.368 nan 8.270 nan 0.000 0.436 15 G N -0.170 108.555 108.800 -0.125 0.000 2.442 15 G HA2 -0.179 3.770 3.960 -0.018 0.000 0.219 15 G HA3 -0.179 3.770 3.960 -0.018 0.000 0.219 15 G C 1.574 176.302 174.900 -0.287 0.000 1.141 15 G CA 1.039 45.985 45.100 -0.256 0.000 0.763 15 G HN 0.527 nan 8.290 nan 0.000 0.554 16 F N 1.222 121.135 119.950 -0.060 0.000 2.187 16 F HA 0.192 4.709 4.527 -0.017 0.000 0.295 16 F C 3.050 178.831 175.800 -0.032 0.000 1.091 16 F CA 0.536 58.504 58.000 -0.054 0.000 1.308 16 F CB -0.084 38.885 39.000 -0.053 0.000 1.030 16 F HN 0.214 nan 8.300 nan 0.000 0.487 17 A N 0.031 122.935 122.820 0.139 0.000 1.948 17 A HA -0.180 4.130 4.320 -0.018 0.000 0.220 17 A C 2.273 179.871 177.584 0.024 0.000 1.177 17 A CA 2.112 54.187 52.037 0.062 0.000 0.636 17 A CB -1.213 17.803 19.000 0.026 0.000 0.815 17 A HN 0.202 nan 8.150 nan 0.000 0.449 18 V N -0.139 119.772 119.914 -0.004 0.000 2.323 18 V HA -0.216 3.893 4.120 -0.018 0.000 0.244 18 V C 2.548 178.691 176.094 0.081 0.000 1.041 18 V CA 1.780 64.062 62.300 -0.031 0.000 1.025 18 V CB -0.709 31.066 31.823 -0.081 0.000 0.656 18 V HN 0.573 nan 8.190 nan 0.000 0.451 19 L N -0.525 120.772 121.223 0.124 0.000 2.012 19 L HA -0.192 4.138 4.340 -0.018 0.000 0.210 19 L C 2.299 179.340 176.870 0.285 0.000 1.073 19 L CA 1.619 56.600 54.840 0.236 0.000 0.748 19 L CB -0.514 41.609 42.059 0.107 0.000 0.891 19 L HN 0.305 nan 8.230 nan 0.000 0.431 20 L N -0.533 120.798 121.223 0.179 0.000 2.465 20 L HA -0.068 4.262 4.340 -0.018 0.000 0.224 20 L C 2.554 179.483 176.870 0.098 0.000 1.145 20 L CA 0.404 55.325 54.840 0.134 0.000 0.834 20 L CB -0.591 41.523 42.059 0.091 0.000 0.944 20 L HN 0.193 nan 8.230 nan 0.000 0.451 21 A N -0.327 122.525 122.820 0.053 0.000 2.168 21 A HA 0.010 4.320 4.320 -0.018 0.000 0.215 21 A C 0.744 178.264 177.584 -0.107 0.000 1.152 21 A CA 0.213 52.211 52.037 -0.066 0.000 0.716 21 A CB -0.455 18.443 19.000 -0.170 0.000 0.794 21 A HN 0.199 nan 8.150 nan 0.000 0.465 22 F N 0.312 120.273 119.950 0.018 0.000 2.429 22 F HA 0.346 4.862 4.527 -0.018 0.000 0.348 22 F C 0.427 176.243 175.800 0.026 0.000 1.109 22 F CA -0.259 57.758 58.000 0.029 0.000 1.232 22 F CB 0.683 39.707 39.000 0.039 0.000 1.157 22 F HN 0.104 nan 8.300 nan 0.000 0.564 23 D N 2.072 122.608 120.400 0.226 0.000 2.408 23 D HA 0.434 5.063 4.640 -0.018 0.000 0.243 23 D C 0.580 176.962 176.300 0.137 0.000 1.075 23 D CA -0.338 53.743 54.000 0.134 0.000 0.832 23 D CB 1.732 42.578 40.800 0.077 0.000 1.162 23 D HN 0.529 nan 8.370 nan 0.000 0.515 24 A N 3.789 126.669 122.820 0.099 0.000 1.986 24 A HA -0.233 4.076 4.320 -0.018 0.000 0.220 24 A C 1.793 179.415 177.584 0.062 0.000 1.171 24 A CA 1.454 53.534 52.037 0.073 0.000 0.640 24 A CB -0.326 18.702 19.000 0.047 0.000 0.811 24 A HN 0.670 nan 8.150 nan 0.000 0.451 25 Q N -1.354 118.480 119.800 0.057 0.000 2.212 25 Q HA 0.051 4.380 4.340 -0.018 0.000 0.199 25 Q C 0.782 176.814 176.000 0.053 0.000 0.950 25 Q CA 0.492 56.322 55.803 0.045 0.000 0.863 25 Q CB 0.139 28.897 28.738 0.034 0.000 0.944 25 Q HN 0.403 nan 8.270 nan 0.000 0.465 26 R N 1.723 122.265 120.500 0.071 0.000 2.664 26 R HA 0.192 4.521 4.340 -0.018 0.000 0.281 26 R C -2.025 174.349 176.300 0.124 0.000 1.383 26 R CA -1.493 54.653 56.100 0.077 0.000 1.563 26 R CB 0.816 31.152 30.300 0.059 0.000 1.131 26 R HN 0.025 nan 8.270 nan 0.000 0.599 27 P HA 0.080 nan 4.420 nan 0.000 0.255 27 P C -0.033 177.388 177.300 0.202 0.000 1.248 27 P CA 0.298 63.493 63.100 0.159 0.000 0.807 27 P CB 0.415 32.168 31.700 0.089 0.000 1.150 28 N N 0.691 119.495 118.700 0.173 0.000 2.723 28 N HA 0.228 4.957 4.740 -0.018 0.000 0.290 28 N C -2.715 172.894 175.510 0.166 0.000 1.882 28 N CA -2.236 50.918 53.050 0.173 0.000 0.851 28 N CB 0.553 39.097 38.487 0.096 0.000 1.234 28 N HN 0.019 nan 8.380 nan 0.000 0.491 29 P HA 0.172 nan 4.420 nan 0.000 0.276 29 P C 0.071 177.466 177.300 0.159 0.000 1.244 29 P CA -0.137 63.031 63.100 0.115 0.000 0.801 29 P CB 0.675 32.374 31.700 -0.001 0.000 1.006 30 T N -0.981 113.640 114.554 0.112 0.000 2.788 30 T HA 0.096 4.435 4.350 -0.018 0.000 0.287 30 T C 1.361 176.169 174.700 0.180 0.000 1.007 30 T CA -0.625 61.569 62.100 0.156 0.000 1.005 30 T CB 0.157 69.078 68.868 0.089 0.000 1.012 30 T HN 0.239 nan 8.240 nan 0.000 0.530 31 L N 1.565 122.945 121.223 0.263 0.000 2.021 31 L HA -0.034 4.296 4.340 -0.018 0.000 0.215 31 L C 2.769 179.651 176.870 0.020 0.000 1.074 31 L CA 2.621 57.544 54.840 0.139 0.000 0.760 31 L CB -1.417 40.755 42.059 0.189 0.000 0.889 31 L HN 0.932 nan 8.230 nan 0.000 0.433 32 A N -0.845 121.995 122.820 0.034 0.000 1.877 32 A HA -0.252 4.057 4.320 -0.018 0.000 0.216 32 A C 2.163 179.733 177.584 -0.023 0.000 1.186 32 A CA 1.914 53.952 52.037 0.002 0.000 0.620 32 A CB -0.746 18.262 19.000 0.013 0.000 0.822 32 A HN 0.635 nan 8.150 nan 0.000 0.443 33 E N -0.309 119.879 120.200 -0.020 0.000 2.110 33 E HA -0.136 4.203 4.350 -0.018 0.000 0.193 33 E C 1.941 178.483 176.600 -0.097 0.000 0.988 33 E CA 1.043 57.417 56.400 -0.045 0.000 0.804 33 E CB -0.246 29.436 29.700 -0.030 0.000 0.745 33 E HN 0.619 nan 8.360 nan 0.000 0.458 34 L N 0.261 121.401 121.223 -0.139 0.000 2.027 34 L HA -0.149 4.180 4.340 -0.018 0.000 0.206 34 L C 2.522 179.290 176.870 -0.170 0.000 1.074 34 L CA 0.986 55.684 54.840 -0.236 0.000 0.745 34 L CB -0.363 41.499 42.059 -0.329 0.000 0.898 34 L HN 0.165 nan 8.230 nan 0.000 0.433 35 A N -0.544 122.204 122.820 -0.121 0.000 1.930 35 A HA -0.181 4.128 4.320 -0.018 0.000 0.217 35 A C 2.315 179.857 177.584 -0.069 0.000 1.175 35 A CA 2.202 54.184 52.037 -0.091 0.000 0.627 35 A CB -0.848 18.112 19.000 -0.067 0.000 0.815 35 A HN 0.407 nan 8.150 nan 0.000 0.443 36 T N -0.374 114.143 114.554 -0.060 0.000 2.708 36 T HA -0.134 4.206 4.350 -0.018 0.000 0.266 36 T C 1.893 176.564 174.700 -0.050 0.000 1.037 36 T CA 1.658 63.731 62.100 -0.046 0.000 1.146 36 T CB -0.233 68.613 68.868 -0.036 0.000 0.865 36 T HN 0.566 nan 8.240 nan 0.000 0.435 37 E N 1.620 121.780 120.200 -0.067 0.000 2.110 37 E HA 0.017 4.356 4.350 -0.018 0.000 0.193 37 E C 2.125 178.689 176.600 -0.059 0.000 0.988 37 E CA 1.201 57.562 56.400 -0.065 0.000 0.804 37 E CB -0.541 29.105 29.700 -0.090 0.000 0.745 37 E HN 0.465 nan 8.360 nan 0.000 0.458 38 A N -0.473 122.303 122.820 -0.074 0.000 2.066 38 A HA 0.237 4.547 4.320 -0.018 0.000 0.218 38 A C 1.819 179.379 177.584 -0.041 0.000 1.157 38 A CA 1.102 53.103 52.037 -0.059 0.000 0.670 38 A CB -0.714 18.239 19.000 -0.078 0.000 0.804 38 A HN 0.515 nan 8.150 nan 0.000 0.453 39 G N -1.579 107.197 108.800 -0.039 0.000 2.198 39 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.257 39 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.257 39 G C 0.008 174.891 174.900 -0.029 0.000 1.042 39 G CA 0.661 45.743 45.100 -0.029 0.000 0.791 39 G HN 0.463 nan 8.290 nan 0.000 0.502 40 L N -0.355 120.845 121.223 -0.038 0.000 2.216 40 L HA 0.821 5.150 4.340 -0.018 0.000 0.260 40 L C 1.155 178.004 176.870 -0.035 0.000 1.036 40 L CA -0.526 54.291 54.840 -0.037 0.000 0.914 40 L CB 1.547 43.578 42.059 -0.046 0.000 1.501 40 L HN 0.346 nan 8.230 nan 0.000 0.485 41 S N -1.391 114.289 115.700 -0.033 0.000 2.646 41 S HA 0.409 4.869 4.470 -0.018 0.000 0.276 41 S C 0.602 175.181 174.600 -0.036 0.000 1.222 41 S CA -0.660 57.523 58.200 -0.029 0.000 1.014 41 S CB 1.685 64.872 63.200 -0.021 0.000 0.991 41 S HN 0.513 nan 8.310 nan 0.000 0.533 42 R N 0.808 121.291 120.500 -0.027 0.000 2.075 42 R HA 0.058 4.387 4.340 -0.018 0.000 0.232 42 R C -0.911 175.374 176.300 -0.025 0.000 1.126 42 R CA 1.327 57.411 56.100 -0.027 0.000 0.963 42 R CB -1.501 28.795 30.300 -0.007 0.000 0.858 42 R HN 0.556 nan 8.270 nan 0.000 0.435 43 P HA -0.104 nan 4.420 nan 0.000 0.218 43 P C 0.723 178.006 177.300 -0.027 0.000 1.149 43 P CA 1.558 64.650 63.100 -0.013 0.000 0.817 43 P CB 0.079 31.775 31.700 -0.007 0.000 0.785 44 A N -0.555 122.244 122.820 -0.035 0.000 1.855 44 A HA -0.131 4.179 4.320 -0.018 0.000 0.215 44 A C 2.342 179.883 177.584 -0.071 0.000 1.191 44 A CA 1.689 53.699 52.037 -0.045 0.000 0.613 44 A CB -1.623 17.352 19.000 -0.041 0.000 0.829 44 A HN 0.017 nan 8.150 nan 0.000 0.442 45 V N 0.120 119.981 119.914 -0.087 0.000 2.407 45 V HA -0.254 3.855 4.120 -0.018 0.000 0.248 45 V C 3.310 179.292 176.094 -0.186 0.000 1.055 45 V CA 2.466 64.684 62.300 -0.137 0.000 1.049 45 V CB -1.490 30.245 31.823 -0.146 0.000 0.662 45 V HN 0.753 nan 8.190 nan 0.000 0.455 46 R N 0.307 120.728 120.500 -0.133 0.000 2.080 46 R HA -0.226 4.103 4.340 -0.018 0.000 0.236 46 R C 2.313 178.548 176.300 -0.107 0.000 1.137 46 R CA 2.304 58.336 56.100 -0.114 0.000 0.943 46 R CB -1.207 29.088 30.300 -0.009 0.000 0.846 46 R HN 0.569 nan 8.270 nan 0.000 0.431 47 R N -0.107 120.352 120.500 -0.068 0.000 2.119 47 R HA -0.091 4.238 4.340 -0.018 0.000 0.246 47 R C 2.385 178.636 176.300 -0.081 0.000 1.146 47 R CA 2.242 58.310 56.100 -0.053 0.000 0.962 47 R CB -0.559 29.718 30.300 -0.040 0.000 0.863 47 R HN 0.587 nan 8.270 nan 0.000 0.442 48 I N 0.097 120.597 120.570 -0.117 0.000 2.233 48 I HA -0.268 3.892 4.170 -0.018 0.000 0.243 48 I C 2.194 178.205 176.117 -0.177 0.000 1.093 48 I CA 0.969 62.189 61.300 -0.133 0.000 1.380 48 I CB -0.238 37.678 38.000 -0.139 0.000 1.067 48 I HN 0.187 nan 8.210 nan 0.000 0.413 49 L N 0.302 121.343 121.223 -0.302 0.000 2.013 49 L HA -0.273 4.056 4.340 -0.018 0.000 0.212 49 L C 2.574 179.253 176.870 -0.318 0.000 1.073 49 L CA 1.579 56.110 54.840 -0.516 0.000 0.753 49 L CB -0.517 40.827 42.059 -1.191 0.000 0.890 49 L HN 0.293 nan 8.230 nan 0.000 0.432 50 L N -1.052 120.075 121.223 -0.160 0.000 2.083 50 L HA -0.212 4.117 4.340 -0.018 0.000 0.209 50 L C 2.549 179.442 176.870 0.038 0.000 1.083 50 L CA 1.478 56.344 54.840 0.044 0.000 0.752 50 L CB -0.706 41.395 42.059 0.069 0.000 0.899 50 L HN 0.330 nan 8.230 nan 0.000 0.433 51 T N 0.008 114.556 114.554 -0.009 0.000 2.770 51 T HA -0.116 4.223 4.350 -0.018 0.000 0.263 51 T C 1.954 176.673 174.700 0.032 0.000 1.039 51 T CA 1.011 63.112 62.100 0.002 0.000 1.142 51 T CB -0.211 68.640 68.868 -0.028 0.000 0.868 51 T HN 0.189 nan 8.240 nan 0.000 0.435 52 L N 0.910 122.143 121.223 0.017 0.000 2.131 52 L HA -0.136 4.193 4.340 -0.018 0.000 0.210 52 L C 2.914 179.871 176.870 0.146 0.000 1.092 52 L CA 1.286 56.184 54.840 0.097 0.000 0.759 52 L CB -0.579 41.500 42.059 0.034 0.000 0.903 52 L HN 0.339 nan 8.230 nan 0.000 0.435 53 Q N 0.438 120.315 119.800 0.128 0.000 2.050 53 Q HA -0.266 4.064 4.340 -0.018 0.000 0.202 53 Q C 2.183 178.241 176.000 0.096 0.000 0.980 53 Q CA 1.619 57.524 55.803 0.170 0.000 0.840 53 Q CB 0.112 29.023 28.738 0.287 0.000 0.898 53 Q HN 0.086 nan 8.270 nan 0.000 0.424 54 K N 0.453 120.900 120.400 0.078 0.000 2.148 54 K HA -0.047 4.263 4.320 -0.018 0.000 0.204 54 K C 1.694 178.306 176.600 0.020 0.000 1.050 54 K CA 1.055 57.369 56.287 0.045 0.000 0.942 54 K CB -0.150 32.374 32.500 0.041 0.000 0.724 54 K HN 0.291 nan 8.250 nan 0.000 0.446 55 L N -1.378 119.869 121.223 0.041 0.000 2.492 55 L HA 0.157 4.486 4.340 -0.018 0.000 0.223 55 L C 1.049 177.790 176.870 -0.214 0.000 1.132 55 L CA 0.537 55.380 54.840 0.006 0.000 0.850 55 L CB -0.197 41.984 42.059 0.204 0.000 0.966 55 L HN 0.467 nan 8.230 nan 0.000 0.454 56 G N -1.058 107.653 108.800 -0.148 0.000 2.131 56 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.223 56 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.223 56 G C 0.302 175.032 174.900 -0.284 0.000 0.990 56 G CA 0.116 45.087 45.100 -0.215 0.000 0.671 56 G HN 0.357 nan 8.290 nan 0.000 0.521 57 Y N -0.513 119.786 120.300 -0.001 0.000 2.479 57 Y HA 0.421 4.961 4.550 -0.017 0.000 0.283 57 Y C 1.755 177.637 175.900 -0.030 0.000 1.109 57 Y CA 0.799 58.885 58.100 -0.023 0.000 1.239 57 Y CB 0.575 39.011 38.460 -0.040 0.000 1.108 57 Y HN 0.624 nan 8.280 nan 0.000 0.548 58 V N -2.038 117.974 119.914 0.163 0.000 2.960 58 V HA 0.972 5.081 4.120 -0.018 0.000 0.315 58 V C -0.692 175.549 176.094 0.244 0.000 1.087 58 V CA -1.403 61.002 62.300 0.176 0.000 0.982 58 V CB 1.475 33.448 31.823 0.249 0.000 1.039 58 V HN -0.044 nan 8.190 nan 0.000 0.437 59 A N 1.336 124.317 122.820 0.268 0.000 2.371 59 A HA 0.963 5.272 4.320 -0.018 0.000 0.311 59 A C -0.011 177.624 177.584 0.085 0.000 1.068 59 A CA -0.167 51.973 52.037 0.171 0.000 0.744 59 A CB 1.518 20.547 19.000 0.048 0.000 1.239 59 A HN 1.972 nan 8.150 nan 0.000 0.435 60 G N 0.097 108.717 108.800 -0.301 0.000 2.470 60 G HA2 0.570 4.519 3.960 -0.018 0.000 0.320 60 G HA3 0.570 4.519 3.960 -0.018 0.000 0.320 60 G C -0.771 173.753 174.900 -0.628 0.000 1.245 60 G CA -0.237 44.185 45.100 -1.131 0.000 0.935 60 G HN 1.158 nan 8.290 nan 0.000 0.476 61 S N 0.645 116.009 115.700 -0.561 0.000 2.592 61 S HA 0.535 4.994 4.470 -0.018 0.000 0.275 61 S C 0.442 174.887 174.600 -0.258 0.000 1.169 61 S CA 0.605 58.619 58.200 -0.311 0.000 0.958 61 S CB 0.639 63.727 63.200 -0.186 0.000 1.095 61 S HN 2.378 nan 8.310 nan 0.000 0.471 62 G N 2.869 111.553 108.800 -0.193 0.000 2.350 62 G HA2 0.072 4.021 3.960 -0.018 0.000 0.298 62 G HA3 0.072 4.021 3.960 -0.018 0.000 0.298 62 G C 1.372 176.202 174.900 -0.117 0.000 1.037 62 G CA 0.937 45.963 45.100 -0.124 0.000 1.074 62 G HN 2.278 nan 8.290 nan 0.000 0.511 63 G N -1.523 107.188 108.800 -0.148 0.000 2.196 63 G HA2 -0.330 3.619 3.960 -0.018 0.000 0.268 63 G HA3 -0.330 3.619 3.960 -0.018 0.000 0.268 63 G C 0.589 175.444 174.900 -0.075 0.000 0.975 63 G CA 1.435 46.490 45.100 -0.074 0.000 0.648 63 G HN 1.037 nan 8.290 nan 0.000 0.538 64 R N -1.711 118.663 120.500 -0.209 0.000 2.873 64 R HA 0.704 5.033 4.340 -0.018 0.000 0.264 64 R C -1.041 175.057 176.300 -0.336 0.000 1.026 64 R CA -0.761 55.275 56.100 -0.108 0.000 1.002 64 R CB 1.121 31.405 30.300 -0.027 0.000 1.174 64 R HN 0.186 nan 8.270 nan 0.000 0.488 65 W N -0.710 120.663 121.300 0.121 0.000 3.022 65 W HA 0.450 5.099 4.660 -0.017 0.000 0.335 65 W C -0.616 176.062 176.519 0.264 0.000 1.133 65 W CA -0.340 57.119 57.345 0.190 0.000 1.219 65 W CB 2.416 32.028 29.460 0.254 0.000 1.409 65 W HN 0.307 nan 8.180 nan 0.000 0.507 66 S N 1.730 117.658 115.700 0.380 0.000 2.570 66 S HA 0.603 5.062 4.470 -0.018 0.000 0.286 66 S C -0.681 173.850 174.600 -0.115 0.000 1.099 66 S CA -0.788 57.493 58.200 0.135 0.000 0.913 66 S CB 1.106 64.344 63.200 0.064 0.000 1.085 66 S HN 0.324 nan 8.310 nan 0.000 0.480 67 L N 2.392 123.352 121.223 -0.438 0.000 2.452 67 L HA 0.360 4.689 4.340 -0.018 0.000 0.267 67 L C 0.938 177.725 176.870 -0.139 0.000 1.188 67 L CA -0.237 54.357 54.840 -0.410 0.000 0.821 67 L CB 0.780 42.533 42.059 -0.509 0.000 1.102 67 L HN 0.744 nan 8.230 nan 0.000 0.470 68 T N -1.502 113.013 114.554 -0.065 0.000 2.929 68 T HA 0.340 4.680 4.350 -0.018 0.000 0.284 68 T C -1.951 172.742 174.700 -0.012 0.000 1.014 68 T CA -2.033 60.049 62.100 -0.028 0.000 1.051 68 T CB 1.682 70.535 68.868 -0.025 0.000 1.028 68 T HN 0.310 nan 8.240 nan 0.000 0.485 69 P HA -0.115 nan 4.420 nan 0.000 0.219 69 P C 1.409 178.725 177.300 0.026 0.000 1.144 69 P CA 0.850 63.954 63.100 0.007 0.000 0.806 69 P CB 0.051 31.751 31.700 0.000 0.000 0.771 70 R N -0.399 120.101 120.500 0.000 0.000 2.241 70 R HA -0.072 4.257 4.340 -0.018 0.000 0.224 70 R C 1.940 178.351 176.300 0.186 0.000 1.101 70 R CA 0.457 56.549 56.100 -0.013 0.000 0.995 70 R CB -0.753 29.407 30.300 -0.234 0.000 0.870 70 R HN 0.063 nan 8.270 nan 0.000 0.463 71 V N 0.831 120.879 119.914 0.224 0.000 2.568 71 V HA -0.193 3.916 4.120 -0.018 0.000 0.253 71 V C 1.722 177.920 176.094 0.173 0.000 1.072 71 V CA 1.601 64.054 62.300 0.255 0.000 1.084 71 V CB -0.083 31.802 31.823 0.102 0.000 0.676 71 V HN 0.358 nan 8.190 nan 0.000 0.469 72 L N -0.410 120.892 121.223 0.132 0.000 2.492 72 L HA 0.018 4.347 4.340 -0.018 0.000 0.223 72 L C 2.537 179.494 176.870 0.146 0.000 1.132 72 L CA 1.102 56.009 54.840 0.111 0.000 0.850 72 L CB -0.490 41.617 42.059 0.080 0.000 0.966 72 L HN 0.365 nan 8.230 nan 0.000 0.454 73 S N 0.648 116.458 115.700 0.183 0.000 2.419 73 S HA -0.154 4.305 4.470 -0.018 0.000 0.235 73 S C 1.976 176.727 174.600 0.252 0.000 1.019 73 S CA 0.989 59.324 58.200 0.225 0.000 0.982 73 S CB -0.012 63.321 63.200 0.221 0.000 0.789 73 S HN 0.277 nan 8.310 nan 0.000 0.490 74 I N 1.764 122.446 120.570 0.186 0.000 2.193 74 I HA 0.025 4.184 4.170 -0.018 0.000 0.240 74 I C 2.883 179.115 176.117 0.191 0.000 1.084 74 I CA 1.374 62.760 61.300 0.142 0.000 1.365 74 I CB -2.287 35.781 38.000 0.113 0.000 1.064 74 I HN 0.417 nan 8.210 nan 0.000 0.410 75 G N 0.552 109.447 108.800 0.158 0.000 2.469 75 G HA2 -0.296 3.654 3.960 -0.018 0.000 0.219 75 G HA3 -0.296 3.654 3.960 -0.018 0.000 0.219 75 G C 1.599 176.635 174.900 0.227 0.000 1.150 75 G CA 0.699 45.894 45.100 0.157 0.000 0.763 75 G HN 0.468 nan 8.290 nan 0.000 0.561 76 Q N -0.723 119.208 119.800 0.219 0.000 2.181 76 Q HA -0.111 4.218 4.340 -0.018 0.000 0.205 76 Q C 2.264 178.376 176.000 0.187 0.000 0.980 76 Q CA 1.210 57.126 55.803 0.188 0.000 0.862 76 Q CB -0.207 28.631 28.738 0.167 0.000 0.905 76 Q HN 0.669 nan 8.270 nan 0.000 0.429 77 H N -1.506 117.645 119.070 0.136 0.000 2.502 77 H HA -0.103 4.442 4.556 -0.018 0.000 0.283 77 H C 1.602 177.024 175.328 0.157 0.000 1.015 77 H CA 0.897 57.018 56.048 0.121 0.000 1.298 77 H CB 0.184 30.014 29.762 0.114 0.000 1.411 77 H HN 0.332 nan 8.280 nan 0.000 0.556 78 Y N 2.052 122.478 120.300 0.210 0.000 2.114 78 Y HA -0.265 4.275 4.550 -0.018 0.000 0.284 78 Y C 2.572 178.614 175.900 0.237 0.000 1.143 78 Y CA 1.741 59.965 58.100 0.207 0.000 1.135 78 Y CB -0.211 38.301 38.460 0.087 0.000 0.980 78 Y HN -0.009 nan 8.280 nan 0.000 0.499 79 S N 0.250 116.031 115.700 0.134 0.000 2.356 79 S HA -0.211 4.248 4.470 -0.018 0.000 0.223 79 S C 1.759 176.342 174.600 -0.028 0.000 1.032 79 S CA 1.520 59.737 58.200 0.027 0.000 1.005 79 S CB -0.432 62.831 63.200 0.106 0.000 0.867 79 S HN 0.553 nan 8.310 nan 0.000 0.449 80 E N 1.327 121.514 120.200 -0.022 0.000 2.130 80 E HA -0.139 4.200 4.350 -0.018 0.000 0.196 80 E C 2.134 178.678 176.600 -0.095 0.000 0.998 80 E CA 1.540 57.895 56.400 -0.075 0.000 0.806 80 E CB -0.152 29.456 29.700 -0.153 0.000 0.738 80 E HN 0.649 nan 8.360 nan 0.000 0.459 81 S N -0.642 114.999 115.700 -0.098 0.000 2.558 81 S HA -0.008 4.451 4.470 -0.018 0.000 0.217 81 S C 0.203 174.533 174.600 -0.451 0.000 0.975 81 S CA 0.071 58.145 58.200 -0.210 0.000 0.912 81 S CB -0.009 63.091 63.200 -0.166 0.000 0.776 81 S HN 0.204 nan 8.310 nan 0.000 0.526 82 H N 0.893 119.802 119.070 -0.268 0.000 2.645 82 H HA 0.661 5.206 4.556 -0.018 0.000 0.257 82 H C 1.062 176.290 175.328 -0.168 0.000 1.269 82 H CA -0.006 55.878 56.048 -0.273 0.000 1.409 82 H CB 0.727 30.178 29.762 -0.518 0.000 1.434 82 H HN 0.262 nan 8.280 nan 0.000 0.505 83 A N 2.458 125.243 122.820 -0.058 0.000 2.093 83 A HA -0.215 4.094 4.320 -0.018 0.000 0.222 83 A C 2.165 179.746 177.584 -0.006 0.000 1.162 83 A CA 1.351 53.369 52.037 -0.032 0.000 0.655 83 A CB -0.347 18.631 19.000 -0.036 0.000 0.805 83 A HN 0.631 nan 8.150 nan 0.000 0.461 84 L N -0.244 120.985 121.223 0.009 0.000 2.042 84 L HA -0.199 4.131 4.340 -0.018 0.000 0.210 84 L C 2.084 178.966 176.870 0.019 0.000 1.076 84 L CA 1.828 56.678 54.840 0.018 0.000 0.749 84 L CB -0.372 41.704 42.059 0.029 0.000 0.893 84 L HN 0.353 nan 8.230 nan 0.000 0.432 85 I N -0.139 120.444 120.570 0.022 0.000 2.127 85 I HA -0.295 3.864 4.170 -0.018 0.000 0.241 85 I C 2.585 178.719 176.117 0.028 0.000 1.075 85 I CA 1.706 63.028 61.300 0.035 0.000 1.334 85 I CB -1.628 36.401 38.000 0.048 0.000 1.040 85 I HN 0.498 nan 8.210 nan 0.000 0.405 86 E N 0.833 121.043 120.200 0.017 0.000 2.077 86 E HA -0.192 4.147 4.350 -0.018 0.000 0.193 86 E C 2.296 178.904 176.600 0.013 0.000 0.989 86 E CA 1.346 57.754 56.400 0.013 0.000 0.800 86 E CB 0.038 29.740 29.700 0.004 0.000 0.746 86 E HN 0.422 nan 8.360 nan 0.000 0.452 87 A N 1.578 124.405 122.820 0.011 0.000 1.948 87 A HA -0.067 4.242 4.320 -0.018 0.000 0.220 87 A C 1.553 179.146 177.584 0.016 0.000 1.177 87 A CA 1.352 53.396 52.037 0.012 0.000 0.636 87 A CB -0.801 18.206 19.000 0.012 0.000 0.815 87 A HN 0.408 nan 8.150 nan 0.000 0.449 91 R N 0.659 121.169 120.500 0.015 0.000 2.073 91 R HA 0.229 4.559 4.340 -0.018 0.000 0.229 91 R C 2.237 178.546 176.300 0.016 0.000 1.120 91 R CA 0.916 57.025 56.100 0.014 0.000 0.967 91 R CB -0.949 29.360 30.300 0.015 0.000 0.862 91 R HN 0.340 nan 8.270 nan 0.000 0.436 92 L N 0.591 121.826 121.223 0.021 0.000 2.083 92 L HA -0.145 4.185 4.340 -0.018 0.000 0.209 92 L C 2.365 179.251 176.870 0.025 0.000 1.083 92 L CA 0.642 55.498 54.840 0.027 0.000 0.752 92 L CB -0.541 41.539 42.059 0.035 0.000 0.899 92 L HN 0.094 nan 8.230 nan 0.000 0.433 93 L N 0.212 121.448 121.223 0.021 0.000 2.046 93 L HA -0.209 4.121 4.340 -0.018 0.000 0.208 93 L C 2.351 179.230 176.870 0.016 0.000 1.077 93 L CA 1.770 56.621 54.840 0.019 0.000 0.747 93 L CB -0.461 41.608 42.059 0.016 0.000 0.896 93 L HN 0.198 nan 8.230 nan 0.000 0.432 94 E N -1.022 119.186 120.200 0.013 0.000 2.085 94 E HA -0.224 4.115 4.350 -0.018 0.000 0.194 94 E C 2.153 178.758 176.600 0.009 0.000 0.994 94 E CA 1.718 58.124 56.400 0.009 0.000 0.801 94 E CB -0.269 29.435 29.700 0.006 0.000 0.743 94 E HN 0.420 nan 8.360 nan 0.000 0.453 95 V N 1.278 121.199 119.914 0.011 0.000 2.295 95 V HA -0.295 3.814 4.120 -0.018 0.000 0.246 95 V C 2.324 178.434 176.094 0.026 0.000 1.049 95 V CA 1.899 64.207 62.300 0.013 0.000 1.024 95 V CB -0.805 31.027 31.823 0.016 0.000 0.648 95 V HN 0.354 nan 8.190 nan 0.000 0.447 96 A N -0.442 122.396 122.820 0.030 0.000 1.908 96 A HA -0.273 4.036 4.320 -0.018 0.000 0.218 96 A C 2.174 179.775 177.584 0.028 0.000 1.181 96 A CA 2.092 54.150 52.037 0.034 0.000 0.627 96 A CB -0.510 18.508 19.000 0.030 0.000 0.818 96 A HN 0.640 nan 8.150 nan 0.000 0.445 97 E N -0.622 119.590 120.200 0.020 0.000 2.051 97 E HA -0.172 4.168 4.350 -0.018 0.000 0.192 97 E C 2.164 178.774 176.600 0.016 0.000 0.991 97 E CA 1.232 57.642 56.400 0.016 0.000 0.799 97 E CB -0.115 29.592 29.700 0.012 0.000 0.748 97 E HN 0.525 nan 8.360 nan 0.000 0.449 98 K N 0.062 120.470 120.400 0.014 0.000 2.057 98 K HA -0.109 4.201 4.320 -0.018 0.000 0.206 98 K C 2.294 178.907 176.600 0.021 0.000 1.050 98 K CA 1.742 58.036 56.287 0.011 0.000 0.935 98 K CB 0.004 32.505 32.500 0.001 0.000 0.715 98 K HN 0.231 nan 8.250 nan 0.000 0.439 99 T N -2.039 112.536 114.554 0.034 0.000 3.051 99 T HA 0.001 4.340 4.350 -0.018 0.000 0.255 99 T C 0.501 175.240 174.700 0.064 0.000 1.085 99 T CA -0.049 62.089 62.100 0.064 0.000 1.109 99 T CB 0.247 69.178 68.868 0.104 0.000 0.921 99 T HN 0.113 nan 8.240 nan 0.000 0.488 100 Q N 0.853 120.680 119.800 0.045 0.000 2.461 100 Q HA -0.125 4.204 4.340 -0.018 0.000 0.273 100 Q C -0.825 175.200 176.000 0.041 0.000 1.163 100 Q CA 1.004 56.828 55.803 0.035 0.000 0.929 100 Q CB -1.602 27.152 28.738 0.026 0.000 1.334 100 Q HN 0.704 nan 8.270 nan 0.000 0.499 101 E N -0.343 119.894 120.200 0.062 0.000 2.238 101 E HA 0.423 4.762 4.350 -0.018 0.000 0.267 101 E C -0.297 176.340 176.600 0.061 0.000 0.887 101 E CA -0.613 55.824 56.400 0.062 0.000 0.769 101 E CB 1.377 31.145 29.700 0.113 0.000 1.187 101 E HN 0.016 nan 8.360 nan 0.000 0.416 102 S N 1.023 116.750 115.700 0.045 0.000 2.552 102 S HA 0.277 4.737 4.470 -0.018 0.000 0.289 102 S C 0.042 174.688 174.600 0.076 0.000 1.304 102 S CA -0.309 57.919 58.200 0.047 0.000 1.063 102 S CB 0.466 63.684 63.200 0.028 0.000 0.848 102 S HN 0.540 nan 8.310 nan 0.000 0.499 103 A N 3.198 126.061 122.820 0.072 0.000 2.324 103 A HA 0.760 5.069 4.320 -0.018 0.000 0.330 103 A C -0.020 177.621 177.584 0.095 0.000 1.165 103 A CA -0.627 51.458 52.037 0.080 0.000 0.813 103 A CB 0.995 20.029 19.000 0.057 0.000 1.197 103 A HN 0.668 nan 8.150 nan 0.000 0.484 104 S N 0.204 115.970 115.700 0.109 0.000 2.569 104 S HA 0.605 5.065 4.470 -0.018 0.000 0.280 104 S C -1.195 173.445 174.600 0.066 0.000 1.111 104 S CA -0.486 57.797 58.200 0.137 0.000 0.887 104 S CB 1.550 64.917 63.200 0.278 0.000 1.095 104 S HN 0.812 nan 8.310 nan 0.000 0.476 105 L N 2.455 123.713 121.223 0.058 0.000 2.272 105 L HA 0.760 5.090 4.340 -0.018 0.000 0.289 105 L C 0.218 177.066 176.870 -0.036 0.000 1.032 105 L CA 0.199 55.047 54.840 0.012 0.000 0.810 105 L CB 0.513 42.590 42.059 0.028 0.000 1.205 105 L HN 0.767 nan 8.230 nan 0.000 0.422 106 G N 4.573 113.314 108.800 -0.099 0.000 2.388 106 G HA2 0.611 4.560 3.960 -0.018 0.000 0.330 106 G HA3 0.611 4.560 3.960 -0.018 0.000 0.330 106 G C -1.176 173.663 174.900 -0.102 0.000 1.142 106 G CA -0.289 44.707 45.100 -0.173 0.000 0.908 106 G HN 0.816 nan 8.290 nan 0.000 0.473 107 V N 0.352 120.205 119.914 -0.100 0.000 2.962 107 V HA 0.755 4.865 4.120 -0.018 0.000 0.313 107 V C -0.558 175.487 176.094 -0.082 0.000 1.099 107 V CA -1.397 60.864 62.300 -0.065 0.000 0.971 107 V CB 1.718 33.528 31.823 -0.021 0.000 1.028 107 V HN 0.645 nan 8.190 nan 0.000 0.430 108 L N 2.584 123.773 121.223 -0.057 0.000 2.349 108 L HA 0.719 5.049 4.340 -0.018 0.000 0.275 108 L C -0.504 176.330 176.870 -0.060 0.000 1.115 108 L CA 0.766 55.573 54.840 -0.055 0.000 0.820 108 L CB 0.881 42.923 42.059 -0.029 0.000 1.135 108 L HN 1.024 nan 8.230 nan 0.000 0.445 109 D N 3.925 124.284 120.400 -0.068 0.000 2.336 109 D HA 0.540 5.169 4.640 -0.018 0.000 0.248 109 D C 0.419 176.687 176.300 -0.053 0.000 1.326 109 D CA 0.752 54.710 54.000 -0.070 0.000 0.973 109 D CB 0.678 41.416 40.800 -0.104 0.000 1.255 109 D HN 0.849 nan 8.370 nan 0.000 0.558 110 G N 2.876 111.654 108.800 -0.036 0.000 2.561 110 G HA2 -0.284 3.665 3.960 -0.018 0.000 0.289 110 G HA3 -0.284 3.665 3.960 -0.018 0.000 0.289 110 G C 1.131 176.018 174.900 -0.021 0.000 1.169 110 G CA 0.505 45.589 45.100 -0.026 0.000 0.980 110 G HN 1.119 nan 8.290 nan 0.000 0.550 111 A N -0.157 122.652 122.820 -0.018 0.000 2.218 111 A HA 0.419 4.728 4.320 -0.018 0.000 0.209 111 A C 0.795 178.368 177.584 -0.018 0.000 1.168 111 A CA 1.604 53.636 52.037 -0.008 0.000 0.804 111 A CB -0.066 18.935 19.000 0.003 0.000 0.834 111 A HN 0.565 nan 8.150 nan 0.000 0.482 112 D N -0.838 119.541 120.400 -0.035 0.000 2.326 112 D HA 0.490 5.120 4.640 -0.018 0.000 0.248 112 D C -0.646 175.610 176.300 -0.073 0.000 1.001 112 D CA -0.187 53.782 54.000 -0.052 0.000 0.961 112 D CB 1.981 42.754 40.800 -0.045 0.000 1.183 112 D HN -0.083 nan 8.370 nan 0.000 0.502 113 V N 1.035 120.891 119.914 -0.098 0.000 2.532 113 V HA 0.345 4.454 4.120 -0.018 0.000 0.295 113 V C 0.204 176.222 176.094 -0.127 0.000 1.041 113 V CA -0.755 61.465 62.300 -0.133 0.000 0.926 113 V CB 1.822 33.529 31.823 -0.194 0.000 0.992 113 V HN 0.242 nan 8.190 nan 0.000 0.457 114 V N 3.862 123.698 119.914 -0.129 0.000 2.483 114 V HA 0.361 4.470 4.120 -0.018 0.000 0.295 114 V C -0.772 175.260 176.094 -0.104 0.000 1.035 114 V CA -0.867 61.388 62.300 -0.076 0.000 0.896 114 V CB 1.373 33.134 31.823 -0.102 0.000 0.986 114 V HN 0.713 nan 8.190 nan 0.000 0.447 115 Y N 2.775 123.048 120.300 -0.045 0.000 2.637 115 Y HA 0.316 4.855 4.550 -0.018 0.000 0.350 115 Y C 1.214 177.103 175.900 -0.019 0.000 1.069 115 Y CA 0.288 58.373 58.100 -0.025 0.000 1.397 115 Y CB 0.681 39.130 38.460 -0.019 0.000 1.163 115 Y HN 0.760 nan 8.280 nan 0.000 0.527 116 A N 3.005 125.881 122.820 0.093 0.000 2.081 116 A HA 0.581 4.891 4.320 -0.018 0.000 0.214 116 A C 0.940 178.594 177.584 0.117 0.000 1.158 116 A CA 0.844 52.940 52.037 0.098 0.000 0.724 116 A CB 0.108 19.178 19.000 0.116 0.000 0.826 116 A HN 0.655 nan 8.150 nan 0.000 0.463 117 A N -0.611 122.278 122.820 0.115 0.000 2.604 117 A HA 0.732 5.042 4.320 -0.018 0.000 0.295 117 A C -1.114 176.536 177.584 0.109 0.000 1.067 117 A CA -0.749 51.346 52.037 0.096 0.000 0.683 117 A CB 1.153 20.198 19.000 0.075 0.000 1.281 117 A HN 0.132 nan 8.150 nan 0.000 0.407 118 R N 0.646 121.195 120.500 0.082 0.000 2.535 118 R HA 0.518 4.847 4.340 -0.018 0.000 0.274 118 R C -1.908 174.420 176.300 0.047 0.000 1.090 118 R CA -0.592 55.554 56.100 0.076 0.000 0.930 118 R CB 2.064 32.394 30.300 0.050 0.000 1.223 118 R HN 0.506 nan 8.270 nan 0.000 0.441 119 V N 4.782 124.724 119.914 0.045 0.000 2.304 119 V HA 0.327 4.436 4.120 -0.018 0.000 0.278 119 V C -1.963 174.146 176.094 0.025 0.000 1.018 119 V CA -1.638 60.681 62.300 0.031 0.000 0.814 119 V CB 1.577 33.419 31.823 0.032 0.000 1.021 119 V HN 0.567 nan 8.190 nan 0.000 0.440 120 P HA 0.466 nan 4.420 nan 0.000 0.279 120 P C -0.581 176.722 177.300 0.006 0.000 1.252 120 P CA -0.249 62.853 63.100 0.004 0.000 0.811 120 P CB 2.020 33.715 31.700 -0.009 0.000 1.035 121 V N -0.678 119.238 119.914 0.004 0.000 2.994 121 V HA 0.567 4.676 4.120 -0.018 0.000 0.318 121 V C 1.335 177.429 176.094 -0.001 0.000 1.085 121 V CA -0.867 61.436 62.300 0.005 0.000 0.998 121 V CB 1.570 33.399 31.823 0.010 0.000 1.063 121 V HN 0.317 nan 8.190 nan 0.000 0.447 122 R N 0.076 120.576 120.500 0.000 0.000 2.299 122 R HA 0.240 4.569 4.340 -0.018 0.000 0.197 122 R C 1.129 177.427 176.300 -0.005 0.000 0.971 122 R CA 0.062 56.161 56.100 -0.003 0.000 1.030 122 R CB -0.689 29.610 30.300 -0.002 0.000 0.932 122 R HN 0.810 nan 8.270 nan 0.000 0.477 123 R N 1.032 121.530 120.500 -0.004 0.000 2.526 123 R HA -0.084 4.246 4.340 -0.018 0.000 0.319 123 R C -0.112 176.181 176.300 -0.012 0.000 0.888 123 R CA 0.329 56.424 56.100 -0.007 0.000 1.127 123 R CB -0.352 29.944 30.300 -0.008 0.000 0.888 123 R HN 0.181 nan 8.270 nan 0.000 0.410 127 I N 2.057 122.604 120.570 -0.037 0.000 2.517 127 I HA 0.195 4.354 4.170 -0.018 0.000 0.285 127 I C 0.598 176.672 176.117 -0.072 0.000 1.106 127 I CA 0.155 61.421 61.300 -0.057 0.000 1.402 127 I CB 0.247 38.229 38.000 -0.030 0.000 1.399 127 I HN 0.759 nan 8.210 nan 0.000 0.535 128 N N 5.527 124.168 118.700 -0.099 0.000 2.299 128 N HA 0.067 4.796 4.740 -0.018 0.000 0.246 128 N C -0.408 175.023 175.510 -0.131 0.000 1.254 128 N CA -0.302 52.694 53.050 -0.092 0.000 0.879 128 N CB 0.553 39.003 38.487 -0.061 0.000 1.214 128 N HN 0.388 nan 8.380 nan 0.000 0.510 129 V N 0.055 119.834 119.914 -0.224 0.000 2.872 129 V HA 0.338 4.447 4.120 -0.018 0.000 0.307 129 V C 0.804 176.763 176.094 -0.225 0.000 1.072 129 V CA -0.753 61.379 62.300 -0.280 0.000 1.148 129 V CB 0.424 31.937 31.823 -0.516 0.000 0.954 129 V HN 0.330 nan 8.190 nan 0.000 0.490 130 S N 3.396 119.008 115.700 -0.147 0.000 2.603 130 S HA 0.471 4.931 4.470 -0.018 0.000 0.268 130 S C 0.070 174.629 174.600 -0.068 0.000 1.317 130 S CA -0.682 57.467 58.200 -0.084 0.000 1.012 130 S CB 1.209 64.382 63.200 -0.044 0.000 0.926 130 S HN 1.131 nan 8.310 nan 0.000 0.539 131 V N 2.567 122.475 119.914 -0.009 0.000 2.644 131 V HA 0.411 4.520 4.120 -0.018 0.000 0.305 131 V C 1.695 177.808 176.094 0.031 0.000 1.053 131 V CA 1.634 63.959 62.300 0.042 0.000 1.186 131 V CB -0.286 31.568 31.823 0.052 0.000 0.895 131 V HN 1.495 nan 8.190 nan 0.000 0.490 132 G N 3.487 112.317 108.800 0.051 0.000 2.213 132 G HA2 -0.220 3.730 3.960 -0.018 0.000 0.226 132 G HA3 -0.220 3.730 3.960 -0.018 0.000 0.226 132 G C 0.336 175.256 174.900 0.032 0.000 0.992 132 G CA 0.019 45.127 45.100 0.015 0.000 0.632 132 G HN 0.764 nan 8.290 nan 0.000 0.511 133 T N 1.957 116.548 114.554 0.062 0.000 2.940 133 T HA 0.494 4.833 4.350 -0.018 0.000 0.309 133 T C 0.563 175.369 174.700 0.178 0.000 1.056 133 T CA 0.369 62.511 62.100 0.071 0.000 1.137 133 T CB 0.646 69.484 68.868 -0.051 0.000 0.976 133 T HN 0.470 nan 8.240 nan 0.000 0.547 134 R N 1.226 121.788 120.500 0.104 0.000 2.599 134 R HA 0.689 5.018 4.340 -0.018 0.000 0.295 134 R C -0.846 175.492 176.300 0.063 0.000 0.963 134 R CA -0.915 55.225 56.100 0.066 0.000 0.883 134 R CB 1.793 32.097 30.300 0.007 0.000 1.171 134 R HN 0.514 nan 8.270 nan 0.000 0.450 135 V N -0.375 119.557 119.914 0.030 0.000 2.962 135 V HA 0.654 4.763 4.120 -0.018 0.000 0.313 135 V C -2.730 173.312 176.094 -0.087 0.000 1.099 135 V CA -3.192 59.101 62.300 -0.012 0.000 0.971 135 V CB 2.073 33.909 31.823 0.021 0.000 1.028 135 V HN 0.544 nan 8.190 nan 0.000 0.430 136 P HA 0.318 nan 4.420 nan 0.000 0.271 136 P C 0.623 177.759 177.300 -0.273 0.000 1.216 136 P CA 0.314 63.297 63.100 -0.195 0.000 0.771 136 P CB 1.265 32.773 31.700 -0.320 0.000 0.864 137 A N 3.729 126.453 122.820 -0.161 0.000 1.930 137 A HA -0.209 4.100 4.320 -0.018 0.000 0.217 137 A C 1.857 179.339 177.584 -0.170 0.000 1.175 137 A CA 1.565 53.521 52.037 -0.136 0.000 0.627 137 A CB -1.780 17.184 19.000 -0.061 0.000 0.815 137 A HN 0.724 nan 8.150 nan 0.000 0.443 138 Y N -1.831 118.355 120.300 -0.189 0.000 2.352 138 Y HA 0.286 4.828 4.550 -0.013 0.000 0.292 138 Y C 1.849 177.653 175.900 -0.160 0.000 1.136 138 Y CA 0.676 58.633 58.100 -0.239 0.000 1.227 138 Y CB -0.524 37.589 38.460 -0.578 0.000 0.991 138 Y HN 0.170 nan 8.280 nan 0.000 0.545 139 A N 0.466 122.758 122.820 -0.880 0.000 2.348 139 A HA 0.327 4.637 4.320 -0.018 0.000 0.224 139 A C 0.675 178.085 177.584 -0.290 0.000 1.227 139 A CA 0.387 52.056 52.037 -0.613 0.000 0.885 139 A CB -0.653 17.814 19.000 -0.887 0.000 0.933 139 A HN 0.437 nan 8.150 nan 0.000 0.506 140 T N -3.222 111.195 114.554 -0.228 0.000 2.907 140 T HA 0.609 4.949 4.350 -0.018 0.000 0.292 140 T C 0.142 174.799 174.700 -0.072 0.000 1.043 140 T CA -0.381 61.641 62.100 -0.131 0.000 1.003 140 T CB 1.444 70.226 68.868 -0.143 0.000 1.084 140 T HN -0.034 nan 8.240 nan 0.000 0.483 144 R N 1.082 121.553 120.500 -0.048 0.000 2.096 144 R HA 0.134 4.463 4.340 -0.018 0.000 0.235 144 R C 2.806 179.068 176.300 -0.063 0.000 1.127 144 R CA 1.524 57.590 56.100 -0.056 0.000 0.968 144 R CB -0.230 30.040 30.300 -0.050 0.000 0.861 144 R HN 0.352 nan 8.270 nan 0.000 0.440 145 A N 0.807 123.632 122.820 0.008 0.000 2.066 145 A HA -0.031 4.279 4.320 -0.018 0.000 0.218 145 A C 2.014 179.696 177.584 0.163 0.000 1.157 145 A CA 0.899 53.010 52.037 0.123 0.000 0.670 145 A CB -0.195 18.902 19.000 0.161 0.000 0.804 145 A HN 0.174 nan 8.150 nan 0.000 0.453 146 L N -1.216 120.043 121.223 0.059 0.000 2.375 146 L HA 0.113 4.443 4.340 -0.018 0.000 0.215 146 L C 2.047 178.946 176.870 0.048 0.000 1.108 146 L CA 0.347 55.219 54.840 0.053 0.000 0.830 146 L CB -0.015 42.042 42.059 -0.003 0.000 0.959 146 L HN 0.334 nan 8.230 nan 0.000 0.457 147 L N -1.363 119.860 121.223 -0.001 0.000 2.408 147 L HA 0.144 4.473 4.340 -0.018 0.000 0.215 147 L C 2.668 179.478 176.870 -0.100 0.000 1.081 147 L CA 0.444 55.267 54.840 -0.029 0.000 0.840 147 L CB -0.334 41.703 42.059 -0.036 0.000 1.002 147 L HN 0.128 nan 8.230 nan 0.000 0.468 148 A N -0.038 122.638 122.820 -0.241 0.000 1.986 148 A HA -0.202 4.107 4.320 -0.018 0.000 0.220 148 A C 1.413 178.599 177.584 -0.664 0.000 1.171 148 A CA 1.251 52.928 52.037 -0.600 0.000 0.640 148 A CB -0.444 17.886 19.000 -1.118 0.000 0.811 148 A HN 0.600 nan 8.150 nan 0.000 0.451 149 W N -0.871 120.422 121.300 -0.012 0.000 2.357 149 W HA 0.625 5.276 4.660 -0.015 0.000 0.386 149 W C 0.220 176.736 176.519 -0.006 0.000 0.889 149 W CA -0.614 56.730 57.345 -0.002 0.000 2.425 149 W CB -0.622 28.840 29.460 0.005 0.000 1.244 149 W HN 0.388 nan 8.180 nan 0.000 0.646 150 A N 1.509 124.401 122.820 0.120 0.000 2.293 150 A HA 0.677 4.987 4.320 -0.018 0.000 0.302 150 A C -2.145 175.478 177.584 0.064 0.000 1.119 150 A CA -1.174 50.913 52.037 0.084 0.000 0.823 150 A CB 0.024 19.050 19.000 0.043 0.000 1.097 150 A HN -0.130 nan 8.150 nan 0.000 0.491 151 P HA 0.107 nan 4.420 nan 0.000 0.263 151 P C 0.677 177.996 177.300 0.030 0.000 1.175 151 P CA 0.766 63.892 63.100 0.044 0.000 0.761 151 P CB 0.652 32.375 31.700 0.038 0.000 0.794 152 A N 3.480 126.315 122.820 0.026 0.000 2.172 152 A HA -0.168 4.141 4.320 -0.018 0.000 0.216 152 A C 1.713 179.306 177.584 0.013 0.000 1.154 152 A CA 1.561 53.607 52.037 0.015 0.000 0.701 152 A CB -0.786 18.222 19.000 0.013 0.000 0.789 152 A HN 0.674 nan 8.150 nan 0.000 0.465 153 D N -0.246 120.164 120.400 0.016 0.000 2.162 153 D HA -0.083 4.546 4.640 -0.018 0.000 0.203 153 D C 1.754 178.062 176.300 0.014 0.000 0.967 153 D CA 1.308 55.316 54.000 0.014 0.000 0.840 153 D CB -0.718 40.090 40.800 0.014 0.000 0.972 153 D HN 0.218 nan 8.370 nan 0.000 0.482 154 V N 1.192 121.116 119.914 0.016 0.000 2.295 154 V HA -0.217 3.892 4.120 -0.018 0.000 0.246 154 V C 2.972 179.074 176.094 0.013 0.000 1.049 154 V CA 1.311 63.619 62.300 0.015 0.000 1.024 154 V CB -0.369 31.464 31.823 0.018 0.000 0.648 154 V HN 0.096 nan 8.190 nan 0.000 0.447 155 V N -0.263 119.658 119.914 0.013 0.000 2.332 155 V HA -0.255 3.855 4.120 -0.018 0.000 0.248 155 V C 2.579 178.685 176.094 0.020 0.000 1.055 155 V CA 2.155 64.462 62.300 0.012 0.000 1.038 155 V CB -0.614 31.210 31.823 0.001 0.000 0.651 155 V HN 0.583 nan 8.190 nan 0.000 0.450 156 E N 0.384 120.594 120.200 0.016 0.000 2.051 156 E HA -0.245 4.094 4.350 -0.018 0.000 0.192 156 E C 2.457 179.070 176.600 0.021 0.000 0.991 156 E CA 1.515 57.925 56.400 0.017 0.000 0.799 156 E CB -0.082 29.625 29.700 0.011 0.000 0.748 156 E HN 0.487 nan 8.360 nan 0.000 0.449 157 R N 0.005 120.515 120.500 0.017 0.000 2.096 157 R HA -0.102 4.227 4.340 -0.018 0.000 0.235 157 R C 2.451 178.763 176.300 0.020 0.000 1.127 157 R CA 1.177 57.286 56.100 0.015 0.000 0.968 157 R CB -0.062 30.244 30.300 0.010 0.000 0.861 157 R HN 0.030 nan 8.270 nan 0.000 0.440 158 V N -0.128 119.800 119.914 0.022 0.000 2.261 158 V HA -0.238 3.871 4.120 -0.018 0.000 0.246 158 V C 2.311 178.434 176.094 0.048 0.000 1.047 158 V CA 1.713 64.027 62.300 0.024 0.000 1.015 158 V CB -0.331 31.504 31.823 0.019 0.000 0.642 158 V HN 0.176 nan 8.190 nan 0.000 0.446 159 V N 0.433 120.394 119.914 0.078 0.000 2.250 159 V HA -0.380 3.730 4.120 -0.018 0.000 0.253 159 V C 2.682 178.872 176.094 0.159 0.000 1.065 159 V CA 2.527 64.921 62.300 0.157 0.000 1.039 159 V CB -1.297 30.593 31.823 0.111 0.000 0.647 159 V HN 0.591 nan 8.190 nan 0.000 0.446 160 A N 0.696 123.563 122.820 0.077 0.000 1.835 160 A HA -0.251 4.058 4.320 -0.018 0.000 0.215 160 A C 2.213 179.823 177.584 0.045 0.000 1.199 160 A CA 1.849 53.917 52.037 0.052 0.000 0.615 160 A CB -0.667 18.348 19.000 0.025 0.000 0.838 160 A HN 0.780 nan 8.150 nan 0.000 0.444 161 E N 0.268 120.483 120.200 0.025 0.000 2.472 161 E HA 0.022 4.361 4.350 -0.018 0.000 0.200 161 E C 0.136 176.731 176.600 -0.008 0.000 1.046 161 E CA 0.532 56.937 56.400 0.009 0.000 0.871 161 E CB -0.218 29.485 29.700 0.004 0.000 0.806 161 E HN 0.333 nan 8.360 nan 0.000 0.533 162 S N 1.369 117.053 115.700 -0.026 0.000 2.565 162 S HA 0.028 4.488 4.470 -0.018 0.000 0.276 162 S C 1.178 175.634 174.600 -0.240 0.000 1.326 162 S CA 0.154 58.254 58.200 -0.166 0.000 1.045 162 S CB 1.552 64.540 63.200 -0.353 0.000 0.918 162 S HN 0.480 nan 8.310 nan 0.000 0.505 163 T N 0.955 115.310 114.554 -0.332 0.000 2.639 163 T HA -0.087 4.252 4.350 -0.018 0.000 0.261 163 T C 0.724 175.266 174.700 -0.262 0.000 1.053 163 T CA 1.388 63.359 62.100 -0.216 0.000 1.158 163 T CB -0.823 68.014 68.868 -0.051 0.000 0.863 163 T HN 0.676 nan 8.240 nan 0.000 0.413 164 F N 0.834 120.269 119.950 -0.858 0.000 2.795 164 F HA -0.151 4.370 4.527 -0.009 0.000 0.297 164 F C 0.561 176.254 175.800 -0.178 0.000 0.699 164 F CA 0.354 57.976 58.000 -0.631 0.000 1.384 164 F CB -2.131 36.627 39.000 -0.402 0.000 1.672 164 F HN 0.513 nan 8.300 nan 0.000 0.345 165 Q N 2.509 122.329 119.800 0.033 0.000 2.263 165 Q HA 0.019 4.348 4.340 -0.018 0.000 0.289 165 Q C 0.530 176.638 176.000 0.180 0.000 1.061 165 Q CA 0.019 55.889 55.803 0.112 0.000 0.927 165 Q CB 0.700 29.502 28.738 0.107 0.000 1.154 165 Q HN 0.326 nan 8.270 nan 0.000 0.378 166 K N 4.296 124.773 120.400 0.129 0.000 2.416 166 K HA 0.013 4.322 4.320 -0.018 0.000 0.283 166 K C 0.084 176.741 176.600 0.095 0.000 1.037 166 K CA 0.131 56.489 56.287 0.119 0.000 0.995 166 K CB 0.382 32.931 32.500 0.081 0.000 0.938 166 K HN 0.759 nan 8.250 nan 0.000 0.475 167 L N 2.675 123.949 121.223 0.085 0.000 2.624 167 L HA 0.320 4.649 4.340 -0.018 0.000 0.222 167 L C 1.098 177.983 176.870 0.026 0.000 1.046 167 L CA 0.016 54.884 54.840 0.046 0.000 0.872 167 L CB 0.695 42.766 42.059 0.019 0.000 1.190 167 L HN 0.790 nan 8.230 nan 0.000 0.487 168 G N -1.205 107.611 108.800 0.028 0.000 3.015 168 G HA2 0.406 4.356 3.960 -0.018 0.000 0.281 168 G HA3 0.406 4.356 3.960 -0.018 0.000 0.281 168 G C -2.435 172.482 174.900 0.028 0.000 1.386 168 G CA -0.688 44.423 45.100 0.019 0.000 0.959 168 G HN -0.296 nan 8.290 nan 0.000 0.522 169 P HA 0.017 nan 4.420 nan 0.000 0.221 169 P C 0.734 178.053 177.300 0.032 0.000 1.145 169 P CA 1.187 64.301 63.100 0.024 0.000 0.795 169 P CB 0.384 32.094 31.700 0.017 0.000 0.775 170 E N -2.144 118.077 120.200 0.035 0.000 2.693 170 E HA 0.091 4.430 4.350 -0.018 0.000 0.214 170 E C -0.372 176.265 176.600 0.061 0.000 0.990 170 E CA -0.075 56.350 56.400 0.043 0.000 1.047 170 E CB 0.069 29.791 29.700 0.036 0.000 1.039 170 E HN 0.059 nan 8.360 nan 0.000 0.475 171 T N 2.633 117.232 114.554 0.074 0.000 2.831 171 T HA 0.067 4.406 4.350 -0.018 0.000 0.291 171 T C 0.930 175.724 174.700 0.157 0.000 0.981 171 T CA -0.111 62.059 62.100 0.117 0.000 1.174 171 T CB -0.226 68.729 68.868 0.145 0.000 0.929 171 T HN 0.241 nan 8.240 nan 0.000 0.532 172 I N 0.439 121.120 120.570 0.184 0.000 2.948 172 I HA 0.278 4.438 4.170 -0.018 0.000 0.303 172 I C 1.195 177.484 176.117 0.287 0.000 1.224 172 I CA -0.170 61.254 61.300 0.208 0.000 1.442 172 I CB 0.344 38.487 38.000 0.238 0.000 1.328 172 I HN 0.621 nan 8.210 nan 0.000 0.578 173 G N 3.991 112.885 108.800 0.156 0.000 2.850 173 G HA2 0.203 4.153 3.960 -0.018 0.000 0.211 173 G HA3 0.203 4.153 3.960 -0.018 0.000 0.211 173 G C 0.508 175.290 174.900 -0.197 0.000 1.124 173 G CA 0.626 45.776 45.100 0.083 0.000 0.769 173 G HN 0.882 nan 8.290 nan 0.000 0.535 174 T N -3.525 110.848 114.554 -0.301 0.000 2.916 174 T HA 0.660 4.999 4.350 -0.018 0.000 0.292 174 T C 1.353 175.645 174.700 -0.680 0.000 1.055 174 T CA 0.299 62.046 62.100 -0.589 0.000 1.009 174 T CB 1.946 70.639 68.868 -0.292 0.000 1.118 174 T HN 0.179 nan 8.240 nan 0.000 0.497 175 A N 1.200 123.585 122.820 -0.725 0.000 1.902 175 A HA 0.222 4.532 4.320 -0.018 0.000 0.217 175 A C 2.547 180.060 177.584 -0.119 0.000 1.181 175 A CA 1.926 53.768 52.037 -0.325 0.000 0.623 175 A CB -1.480 17.384 19.000 -0.228 0.000 0.818 175 A HN 1.346 nan 8.150 nan 0.000 0.443 176 A N -0.243 122.495 122.820 -0.136 0.000 1.933 176 A HA -0.162 4.147 4.320 -0.018 0.000 0.218 176 A C 1.901 179.459 177.584 -0.042 0.000 1.175 176 A CA 1.642 53.635 52.037 -0.074 0.000 0.628 176 A CB -0.473 18.482 19.000 -0.075 0.000 0.814 176 A HN 0.658 nan 8.150 nan 0.000 0.444 177 E N -0.730 119.446 120.200 -0.040 0.000 2.047 177 E HA -0.178 4.161 4.350 -0.018 0.000 0.191 177 E C 1.943 178.572 176.600 0.049 0.000 0.987 177 E CA 1.140 57.544 56.400 0.007 0.000 0.799 177 E CB -0.293 29.422 29.700 0.025 0.000 0.752 177 E HN 0.469 nan 8.360 nan 0.000 0.449 178 L N 1.870 123.159 121.223 0.109 0.000 2.013 178 L HA -0.244 4.085 4.340 -0.018 0.000 0.212 178 L C 1.892 178.794 176.870 0.053 0.000 1.073 178 L CA 1.911 56.839 54.840 0.147 0.000 0.753 178 L CB -0.326 41.913 42.059 0.300 0.000 0.890 178 L HN 0.068 nan 8.230 nan 0.000 0.432 179 E N -1.064 119.151 120.200 0.024 0.000 2.110 179 E HA -0.215 4.125 4.350 -0.018 0.000 0.193 179 E C 2.308 178.887 176.600 -0.036 0.000 0.988 179 E CA 1.044 57.435 56.400 -0.016 0.000 0.804 179 E CB -0.102 29.585 29.700 -0.021 0.000 0.745 179 E HN 0.459 nan 8.360 nan 0.000 0.458 180 R N 0.587 121.072 120.500 -0.025 0.000 2.081 180 R HA -0.120 4.209 4.340 -0.018 0.000 0.235 180 R C 2.124 178.398 176.300 -0.044 0.000 1.131 180 R CA 0.997 57.077 56.100 -0.033 0.000 0.960 180 R CB -0.036 30.251 30.300 -0.021 0.000 0.856 180 R HN 0.156 nan 8.270 nan 0.000 0.436 181 E N 0.825 121.008 120.200 -0.029 0.000 2.106 181 E HA -0.137 4.202 4.350 -0.018 0.000 0.192 181 E C 2.171 178.715 176.600 -0.094 0.000 0.984 181 E CA 0.843 57.218 56.400 -0.042 0.000 0.806 181 E CB -0.135 29.562 29.700 -0.005 0.000 0.750 181 E HN 0.357 nan 8.360 nan 0.000 0.458 182 L N 0.558 121.718 121.223 -0.104 0.000 2.083 182 L HA -0.164 4.165 4.340 -0.018 0.000 0.209 182 L C 2.570 179.294 176.870 -0.243 0.000 1.083 182 L CA 1.201 55.928 54.840 -0.189 0.000 0.752 182 L CB -0.627 41.334 42.059 -0.163 0.000 0.899 182 L HN 0.064 nan 8.230 nan 0.000 0.433 183 A N 0.211 122.933 122.820 -0.164 0.000 1.898 183 A HA -0.189 4.120 4.320 -0.018 0.000 0.216 183 A C 2.332 179.829 177.584 -0.145 0.000 1.181 183 A CA 1.475 53.423 52.037 -0.148 0.000 0.620 183 A CB -0.295 18.650 19.000 -0.092 0.000 0.819 183 A HN 0.310 nan 8.150 nan 0.000 0.442 184 K N -0.346 119.975 120.400 -0.130 0.000 2.057 184 K HA -0.084 4.225 4.320 -0.018 0.000 0.207 184 K C 1.846 178.332 176.600 -0.190 0.000 1.049 184 K CA 1.436 57.643 56.287 -0.134 0.000 0.931 184 K CB -0.383 32.051 32.500 -0.110 0.000 0.714 184 K HN 0.310 nan 8.250 nan 0.000 0.440 185 V N 1.456 121.232 119.914 -0.229 0.000 2.343 185 V HA -0.246 3.863 4.120 -0.018 0.000 0.247 185 V C 2.233 178.173 176.094 -0.258 0.000 1.051 185 V CA 1.639 63.776 62.300 -0.272 0.000 1.036 185 V CB -0.499 31.139 31.823 -0.309 0.000 0.654 185 V HN 0.286 nan 8.190 nan 0.000 0.451 186 R N -0.065 120.214 120.500 -0.369 0.000 2.105 186 R HA -0.240 4.089 4.340 -0.018 0.000 0.239 186 R C 2.368 178.710 176.300 0.069 0.000 1.135 186 R CA 1.899 57.893 56.100 -0.178 0.000 0.967 186 R CB -0.260 29.889 30.300 -0.252 0.000 0.861 186 R HN 0.632 nan 8.270 nan 0.000 0.442 187 E N 0.910 121.091 120.200 -0.033 0.000 2.072 187 E HA -0.169 4.171 4.350 -0.018 0.000 0.190 187 E C 1.782 178.365 176.600 -0.029 0.000 0.982 187 E CA 1.403 57.795 56.400 -0.013 0.000 0.803 187 E CB 0.107 29.780 29.700 -0.045 0.000 0.755 187 E HN 0.310 nan 8.360 nan 0.000 0.453 188 Q N -1.002 118.714 119.800 -0.140 0.000 2.187 188 Q HA 0.125 4.455 4.340 -0.018 0.000 0.199 188 Q C 1.261 177.180 176.000 -0.135 0.000 0.957 188 Q CA 0.780 56.408 55.803 -0.292 0.000 0.857 188 Q CB 0.308 28.538 28.738 -0.848 0.000 0.929 188 Q HN 0.498 nan 8.270 nan 0.000 0.453 189 G N 0.626 109.459 108.800 0.055 0.000 2.176 189 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.253 189 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.253 189 G C -0.073 175.043 174.900 0.360 0.000 0.979 189 G CA 0.489 45.757 45.100 0.280 0.000 0.641 189 G HN 0.380 nan 8.290 nan 0.000 0.530 190 F N -2.227 117.842 119.950 0.199 0.000 2.741 190 F HA 0.866 5.383 4.527 -0.017 0.000 0.313 190 F C -0.404 175.449 175.800 0.088 0.000 1.153 190 F CA -1.520 56.561 58.000 0.136 0.000 0.931 190 F CB 0.845 39.883 39.000 0.064 0.000 1.335 190 F HN 0.784 nan 8.300 nan 0.000 0.460 191 A N 1.762 124.760 122.820 0.297 0.000 2.342 191 A HA 0.829 5.138 4.320 -0.018 0.000 0.323 191 A C -2.000 175.750 177.584 0.277 0.000 1.125 191 A CA -0.760 51.374 52.037 0.162 0.000 0.785 191 A CB 1.534 20.580 19.000 0.078 0.000 1.221 191 A HN 1.181 nan 8.150 nan 0.000 0.463 192 L N 2.313 123.665 121.223 0.215 0.000 2.381 192 L HA 0.822 5.152 4.340 -0.018 0.000 0.274 192 L C -0.119 176.831 176.870 0.134 0.000 0.988 192 L CA 0.245 55.216 54.840 0.219 0.000 0.824 192 L CB 2.220 44.447 42.059 0.279 0.000 1.263 192 L HN 0.857 nan 8.230 nan 0.000 0.410 193 T N 0.768 115.395 114.554 0.121 0.000 2.900 193 T HA 0.768 5.107 4.350 -0.018 0.000 0.295 193 T C -0.638 174.109 174.700 0.077 0.000 1.044 193 T CA -0.720 61.426 62.100 0.077 0.000 0.995 193 T CB 1.614 70.506 68.868 0.040 0.000 1.072 193 T HN 0.691 nan 8.240 nan 0.000 0.473 194 S N 1.421 117.154 115.700 0.055 0.000 2.614 194 S HA 0.443 4.902 4.470 -0.018 0.000 0.288 194 S C -0.152 174.463 174.600 0.025 0.000 1.137 194 S CA -0.516 57.709 58.200 0.042 0.000 0.992 194 S CB 0.344 63.575 63.200 0.052 0.000 1.026 194 S HN 0.856 nan 8.310 nan 0.000 0.486 195 E N 2.079 122.286 120.200 0.011 0.000 2.971 195 E HA -0.206 4.134 4.350 -0.018 0.000 0.278 195 E C 0.368 176.974 176.600 0.011 0.000 1.009 195 E CA 1.385 57.790 56.400 0.008 0.000 0.862 195 E CB -1.540 28.168 29.700 0.013 0.000 1.436 195 E HN 0.895 nan 8.360 nan 0.000 0.434 196 E N -0.368 119.835 120.200 0.005 0.000 2.166 196 E HA 0.024 4.363 4.350 -0.018 0.000 0.192 196 E C 1.996 178.578 176.600 -0.031 0.000 0.967 196 E CA 0.478 56.878 56.400 -0.001 0.000 0.840 196 E CB 0.119 29.816 29.700 -0.005 0.000 0.795 196 E HN 0.141 nan 8.360 nan 0.000 0.470 197 L N 0.620 121.817 121.223 -0.044 0.000 2.316 197 L HA 0.188 4.517 4.340 -0.018 0.000 0.207 197 L C 0.068 176.921 176.870 -0.029 0.000 1.070 197 L CA 1.194 55.999 54.840 -0.059 0.000 0.820 197 L CB 0.626 42.649 42.059 -0.061 0.000 0.992 197 L HN -0.144 nan 8.230 nan 0.000 0.466 198 E N -0.523 119.666 120.200 -0.018 0.000 2.390 198 E HA 0.196 4.536 4.350 -0.018 0.000 0.277 198 E C -1.277 175.316 176.600 -0.011 0.000 0.939 198 E CA -0.851 55.541 56.400 -0.013 0.000 0.769 198 E CB 1.924 31.614 29.700 -0.017 0.000 1.251 198 E HN -0.094 nan 8.360 nan 0.000 0.450 199 K N 0.509 120.904 120.400 -0.008 0.000 2.472 199 K HA 0.103 4.413 4.320 -0.018 0.000 0.280 199 K C 0.718 177.308 176.600 -0.017 0.000 1.028 199 K CA 1.463 57.746 56.287 -0.008 0.000 1.045 199 K CB 0.002 32.499 32.500 -0.005 0.000 0.902 199 K HN 0.768 nan 8.250 nan 0.000 0.478 200 G N 3.028 111.817 108.800 -0.019 0.000 2.179 200 G HA2 -0.264 3.686 3.960 -0.018 0.000 0.260 200 G HA3 -0.264 3.686 3.960 -0.018 0.000 0.260 200 G C -0.366 174.504 174.900 -0.049 0.000 0.977 200 G CA 0.262 45.343 45.100 -0.031 0.000 0.641 200 G HN 0.560 nan 8.290 nan 0.000 0.533 201 L N 1.482 122.681 121.223 -0.041 0.000 2.264 201 L HA 0.809 5.138 4.340 -0.018 0.000 0.289 201 L C -0.021 176.821 176.870 -0.046 0.000 1.044 201 L CA -1.029 53.780 54.840 -0.053 0.000 0.807 201 L CB 0.809 42.848 42.059 -0.034 0.000 1.192 201 L HN 0.159 nan 8.230 nan 0.000 0.425 202 I N 4.118 124.634 120.570 -0.090 0.000 2.509 202 I HA 0.563 4.722 4.170 -0.018 0.000 0.293 202 I C -0.313 175.796 176.117 -0.014 0.000 1.020 202 I CA -0.318 60.950 61.300 -0.052 0.000 1.088 202 I CB 1.956 39.888 38.000 -0.113 0.000 1.267 202 I HN 0.576 nan 8.210 nan 0.000 0.430 203 S N 6.042 121.835 115.700 0.154 0.000 2.540 203 S HA 0.705 5.164 4.470 -0.018 0.000 0.275 203 S C -0.834 173.935 174.600 0.281 0.000 1.123 203 S CA -0.636 57.701 58.200 0.228 0.000 0.907 203 S CB 2.144 65.413 63.200 0.115 0.000 1.081 203 S HN 0.355 nan 8.310 nan 0.000 0.476 204 L N 1.841 123.231 121.223 0.279 0.000 2.370 204 L HA 0.952 5.281 4.340 -0.018 0.000 0.266 204 L C -0.441 176.492 176.870 0.104 0.000 1.002 204 L CA -0.621 54.303 54.840 0.141 0.000 0.818 204 L CB 1.936 43.956 42.059 -0.064 0.000 1.325 204 L HN 0.817 nan 8.230 nan 0.000 0.418 205 A N 2.113 125.003 122.820 0.118 0.000 2.547 205 A HA 0.922 5.231 4.320 -0.018 0.000 0.297 205 A C -1.507 176.164 177.584 0.145 0.000 1.056 205 A CA -0.334 51.758 52.037 0.091 0.000 0.688 205 A CB 1.901 20.938 19.000 0.061 0.000 1.282 205 A HN 0.749 nan 8.150 nan 0.000 0.400 206 A N 2.701 125.581 122.820 0.100 0.000 2.414 206 A HA 0.959 5.268 4.320 -0.018 0.000 0.306 206 A C -3.100 174.503 177.584 0.032 0.000 1.054 206 A CA -1.788 50.321 52.037 0.121 0.000 0.724 206 A CB 1.566 20.622 19.000 0.093 0.000 1.267 206 A HN 0.563 nan 8.150 nan 0.000 0.418 207 P HA 0.372 nan 4.420 nan 0.000 0.278 207 P C -0.670 176.428 177.300 -0.338 0.000 1.238 207 P CA -0.068 62.904 63.100 -0.213 0.000 0.794 207 P CB 1.309 32.747 31.700 -0.437 0.000 0.955 208 V N 3.812 123.507 119.914 -0.366 0.000 2.459 208 V HA 0.298 4.408 4.120 -0.018 0.000 0.295 208 V C -0.031 175.755 176.094 -0.513 0.000 1.029 208 V CA -0.462 61.652 62.300 -0.310 0.000 0.874 208 V CB 0.872 32.606 31.823 -0.148 0.000 0.985 208 V HN 0.585 nan 8.190 nan 0.000 0.438 209 H N 1.885 120.717 119.070 -0.396 0.000 2.492 209 H HA 0.525 5.070 4.556 -0.018 0.000 0.345 209 H C -0.337 174.785 175.328 -0.344 0.000 1.136 209 H CA -0.787 54.913 56.048 -0.581 0.000 1.202 209 H CB 1.271 30.170 29.762 -1.438 0.000 1.524 209 H HN 0.837 nan 8.280 nan 0.000 0.506 210 D N 1.041 121.387 120.400 -0.090 0.000 2.478 210 D HA 0.179 4.808 4.640 -0.018 0.000 0.269 210 D C 1.262 177.640 176.300 0.131 0.000 1.232 210 D CA -0.358 53.653 54.000 0.018 0.000 1.059 210 D CB 0.320 41.130 40.800 0.016 0.000 1.104 210 D HN 0.509 nan 8.370 nan 0.000 0.566 211 A N -0.600 122.302 122.820 0.137 0.000 2.024 211 A HA 0.032 4.341 4.320 -0.018 0.000 0.220 211 A C 1.985 179.683 177.584 0.190 0.000 1.164 211 A CA 1.846 53.986 52.037 0.172 0.000 0.643 211 A CB -1.343 17.710 19.000 0.089 0.000 0.806 211 A HN 0.683 nan 8.150 nan 0.000 0.451 212 G N -2.478 106.406 108.800 0.139 0.000 3.042 212 G HA2 0.375 4.325 3.960 -0.018 0.000 0.212 212 G HA3 0.375 4.325 3.960 -0.018 0.000 0.212 212 G C 1.116 176.103 174.900 0.144 0.000 1.166 212 G CA 0.519 45.688 45.100 0.115 0.000 0.767 212 G HN 1.620 nan 8.290 nan 0.000 0.546 213 G N -0.683 108.226 108.800 0.182 0.000 2.157 213 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.248 213 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.248 213 G C 0.368 175.287 174.900 0.033 0.000 0.979 213 G CA 0.322 45.480 45.100 0.095 0.000 0.650 213 G HN 0.587 nan 8.290 nan 0.000 0.529 214 T N 1.031 115.598 114.554 0.022 0.000 2.869 214 T HA 0.455 4.795 4.350 -0.018 0.000 0.295 214 T C 0.778 175.422 174.700 -0.093 0.000 0.987 214 T CA -0.227 61.874 62.100 0.002 0.000 1.109 214 T CB 2.230 71.106 68.868 0.013 0.000 0.932 214 T HN 0.426 nan 8.240 nan 0.000 0.518 215 V N 5.024 124.850 119.914 -0.147 0.000 2.421 215 V HA 0.036 4.146 4.120 -0.018 0.000 0.271 215 V C 1.411 177.425 176.094 -0.133 0.000 1.031 215 V CA 0.197 62.327 62.300 -0.283 0.000 1.032 215 V CB 0.283 31.977 31.823 -0.215 0.000 1.009 215 V HN 0.895 nan 8.190 nan 0.000 0.477 216 V N 2.301 122.132 119.914 -0.137 0.000 3.661 216 V HA 0.716 4.825 4.120 -0.018 0.000 0.271 216 V C 0.776 176.842 176.094 -0.046 0.000 1.315 216 V CA 0.863 63.130 62.300 -0.054 0.000 1.072 216 V CB 0.001 31.812 31.823 -0.020 0.000 0.830 216 V HN 0.864 nan 8.190 nan 0.000 0.443 217 G N -0.154 108.596 108.800 -0.085 0.000 2.548 217 G HA2 0.589 4.538 3.960 -0.018 0.000 0.301 217 G HA3 0.589 4.538 3.960 -0.018 0.000 0.301 217 G C -1.504 173.348 174.900 -0.081 0.000 1.349 217 G CA 0.057 45.119 45.100 -0.063 0.000 0.792 217 G HN 1.063 nan 8.290 nan 0.000 0.481 218 V N -2.332 117.547 119.914 -0.059 0.000 2.789 218 V HA 0.837 4.946 4.120 -0.018 0.000 0.311 218 V C -0.398 175.676 176.094 -0.033 0.000 1.073 218 V CA -1.095 61.178 62.300 -0.045 0.000 0.921 218 V CB 1.461 33.270 31.823 -0.024 0.000 1.009 218 V HN 0.746 nan 8.190 nan 0.000 0.426 219 V N 3.504 123.407 119.914 -0.019 0.000 2.432 219 V HA 0.821 4.931 4.120 -0.018 0.000 0.275 219 V C 0.681 176.781 176.094 0.009 0.000 1.043 219 V CA 0.578 62.877 62.300 -0.003 0.000 0.925 219 V CB 0.983 32.805 31.823 -0.002 0.000 0.985 219 V HN 1.402 nan 8.190 nan 0.000 0.466 220 A N 4.272 127.106 122.820 0.023 0.000 2.435 220 A HA 0.831 5.140 4.320 -0.018 0.000 0.304 220 A C -0.893 176.743 177.584 0.087 0.000 1.064 220 A CA -0.504 51.561 52.037 0.046 0.000 0.727 220 A CB 1.928 20.940 19.000 0.020 0.000 1.284 220 A HN 0.952 nan 8.150 nan 0.000 0.415 221 C N 0.923 120.301 119.300 0.130 0.000 2.880 221 C HA 0.854 5.303 4.460 -0.018 0.000 0.320 221 C C -0.413 174.771 174.990 0.324 0.000 1.176 221 C CA -0.067 59.072 59.018 0.201 0.000 1.390 221 C CB 0.994 28.845 27.740 0.185 0.000 1.846 221 C HN 1.003 nan 8.230 nan 0.000 0.478 222 S N 2.223 118.059 115.700 0.227 0.000 2.599 222 S HA 0.870 5.329 4.470 -0.018 0.000 0.287 222 S C -0.612 173.857 174.600 -0.219 0.000 1.105 222 S CA -0.402 57.829 58.200 0.052 0.000 0.899 222 S CB 2.088 65.305 63.200 0.028 0.000 1.100 222 S HN 0.985 nan 8.310 nan 0.000 0.482 223 T N 0.214 114.424 114.554 -0.573 0.000 2.804 223 T HA 0.680 5.019 4.350 -0.018 0.000 0.290 223 T C -1.194 173.296 174.700 -0.349 0.000 1.099 223 T CA -0.444 61.324 62.100 -0.554 0.000 1.011 223 T CB 1.588 69.884 68.868 -0.954 0.000 1.291 223 T HN 0.546 nan 8.240 nan 0.000 0.523 224 S N 0.061 115.613 115.700 -0.247 0.000 2.509 224 S HA 0.422 4.881 4.470 -0.018 0.000 0.297 224 S C 1.523 176.039 174.600 -0.140 0.000 1.118 224 S CA 0.138 58.245 58.200 -0.154 0.000 1.074 224 S CB 1.096 64.236 63.200 -0.100 0.000 1.038 224 S HN 0.867 nan 8.310 nan 0.000 0.498 225 S N 3.974 119.615 115.700 -0.098 0.000 2.465 225 S HA -0.087 4.372 4.470 -0.018 0.000 0.241 225 S C 1.862 176.435 174.600 -0.045 0.000 1.000 225 S CA 0.919 59.081 58.200 -0.063 0.000 0.964 225 S CB -0.729 62.449 63.200 -0.037 0.000 0.763 225 S HN 0.999 nan 8.310 nan 0.000 0.512 226 A N 1.584 124.375 122.820 -0.048 0.000 2.067 226 A HA 0.069 4.378 4.320 -0.018 0.000 0.219 226 A C 2.381 179.944 177.584 -0.034 0.000 1.158 226 A CA 1.024 53.040 52.037 -0.034 0.000 0.661 226 A CB -0.343 18.637 19.000 -0.033 0.000 0.801 226 A HN 0.591 nan 8.150 nan 0.000 0.452 227 R N -1.648 118.822 120.500 -0.050 0.000 2.167 227 R HA 0.188 4.517 4.340 -0.018 0.000 0.201 227 R C -0.400 175.885 176.300 -0.024 0.000 1.024 227 R CA 0.296 56.373 56.100 -0.039 0.000 1.053 227 R CB 0.265 30.531 30.300 -0.055 0.000 0.987 227 R HN 0.375 nan 8.270 nan 0.000 0.493 228 N N 0.093 118.770 118.700 -0.037 0.000 2.396 228 N HA 0.105 4.835 4.740 -0.018 0.000 0.275 228 N C -0.917 174.596 175.510 0.006 0.000 1.218 228 N CA -0.256 52.794 53.050 0.001 0.000 0.812 228 N CB 2.330 40.826 38.487 0.014 0.000 1.592 228 N HN -0.034 nan 8.380 nan 0.000 0.480 229 T N -1.915 112.663 114.554 0.041 0.000 2.849 229 T HA 0.328 4.667 4.350 -0.018 0.000 0.284 229 T C -1.828 172.930 174.700 0.097 0.000 1.004 229 T CA -1.168 60.962 62.100 0.050 0.000 1.021 229 T CB 1.381 70.278 68.868 0.048 0.000 1.013 229 T HN 0.150 nan 8.240 nan 0.000 0.527 230 P HA -0.036 nan 4.420 nan 0.000 0.216 230 P C 1.641 179.037 177.300 0.161 0.000 1.150 230 P CA 1.511 64.704 63.100 0.156 0.000 0.837 230 P CB -0.301 31.468 31.700 0.116 0.000 0.786 231 A N -0.276 122.610 122.820 0.109 0.000 1.877 231 A HA -0.263 4.047 4.320 -0.018 0.000 0.216 231 A C 2.258 179.891 177.584 0.082 0.000 1.186 231 A CA 1.661 53.749 52.037 0.086 0.000 0.620 231 A CB -1.397 17.642 19.000 0.064 0.000 0.822 231 A HN 0.176 nan 8.150 nan 0.000 0.443 232 Q N -1.839 118.017 119.800 0.092 0.000 2.061 232 Q HA -0.190 4.139 4.340 -0.018 0.000 0.204 232 Q C 1.961 178.040 176.000 0.132 0.000 0.984 232 Q CA 1.695 57.553 55.803 0.092 0.000 0.846 232 Q CB -0.342 28.448 28.738 0.088 0.000 0.902 232 Q HN 0.697 nan 8.270 nan 0.000 0.421 233 F N 1.473 121.422 119.950 -0.002 0.000 2.134 233 F HA -0.142 4.374 4.527 -0.018 0.000 0.299 233 F C 2.381 178.162 175.800 -0.032 0.000 1.097 233 F CA 1.416 59.409 58.000 -0.012 0.000 1.264 233 F CB -0.195 38.803 39.000 -0.004 0.000 1.001 233 F HN -0.116 nan 8.300 nan 0.000 0.479 234 R N 0.308 120.760 120.500 -0.079 0.000 2.073 234 R HA -0.161 4.168 4.340 -0.018 0.000 0.234 234 R C 2.151 178.322 176.300 -0.216 0.000 1.134 234 R CA 1.818 57.791 56.100 -0.212 0.000 0.952 234 R CB -0.325 29.955 30.300 -0.034 0.000 0.850 234 R HN 0.217 nan 8.270 nan 0.000 0.433 235 E N 0.598 120.740 120.200 -0.096 0.000 2.077 235 E HA -0.219 4.121 4.350 -0.018 0.000 0.193 235 E C 2.063 178.601 176.600 -0.102 0.000 0.989 235 E CA 1.375 57.728 56.400 -0.078 0.000 0.800 235 E CB -0.126 29.561 29.700 -0.021 0.000 0.746 235 E HN 0.546 nan 8.360 nan 0.000 0.452 236 Q N -0.310 119.432 119.800 -0.097 0.000 2.062 236 Q HA 0.034 4.364 4.340 -0.018 0.000 0.196 236 Q C 1.937 177.845 176.000 -0.154 0.000 0.967 236 Q CA 1.363 57.118 55.803 -0.080 0.000 0.832 236 Q CB 0.072 28.809 28.738 -0.001 0.000 0.899 236 Q HN 0.214 nan 8.270 nan 0.000 0.442 237 A N -0.435 122.195 122.820 -0.316 0.000 2.063 237 A HA 0.056 4.366 4.320 -0.018 0.000 0.211 237 A C 2.127 179.478 177.584 -0.388 0.000 1.177 237 A CA 0.059 51.860 52.037 -0.393 0.000 0.759 237 A CB -0.104 18.457 19.000 -0.732 0.000 0.857 237 A HN 0.156 nan 8.150 nan 0.000 0.468 238 V N 1.128 120.772 119.914 -0.451 0.000 2.332 238 V HA -0.176 3.934 4.120 -0.018 0.000 0.248 238 V C -0.230 175.676 176.094 -0.314 0.000 1.055 238 V CA 2.764 64.770 62.300 -0.491 0.000 1.038 238 V CB -1.162 30.255 31.823 -0.678 0.000 0.651 238 V HN 0.368 nan 8.190 nan 0.000 0.450 239 P HA -0.174 nan 4.420 nan 0.000 0.215 239 P C 1.973 179.212 177.300 -0.101 0.000 1.157 239 P CA 2.311 65.334 63.100 -0.128 0.000 0.874 239 P CB -0.316 31.328 31.700 -0.094 0.000 0.790 240 C N -3.014 116.225 119.300 -0.103 0.000 2.464 240 C HA 0.058 4.508 4.460 -0.018 0.000 0.278 240 C C 2.513 177.464 174.990 -0.066 0.000 1.375 240 C CA -0.053 58.924 59.018 -0.067 0.000 1.761 240 C CB -1.605 26.105 27.740 -0.051 0.000 1.944 240 C HN 0.037 nan 8.230 nan 0.000 0.509 241 V N 1.795 121.647 119.914 -0.104 0.000 2.261 241 V HA -0.193 3.917 4.120 -0.018 0.000 0.246 241 V C 2.824 178.883 176.094 -0.058 0.000 1.047 241 V CA 2.367 64.616 62.300 -0.086 0.000 1.015 241 V CB -0.704 31.039 31.823 -0.133 0.000 0.642 241 V HN 0.590 nan 8.190 nan 0.000 0.446 242 L N 0.096 121.274 121.223 -0.074 0.000 2.079 242 L HA -0.183 4.147 4.340 -0.018 0.000 0.210 242 L C 2.670 179.540 176.870 -0.001 0.000 1.081 242 L CA 1.621 56.449 54.840 -0.019 0.000 0.752 242 L CB -0.763 41.289 42.059 -0.012 0.000 0.896 242 L HN 0.371 nan 8.230 nan 0.000 0.433 243 A N -0.205 122.606 122.820 -0.015 0.000 1.930 243 A HA -0.080 4.229 4.320 -0.018 0.000 0.217 243 A C 2.529 180.116 177.584 0.006 0.000 1.175 243 A CA 1.495 53.531 52.037 -0.001 0.000 0.627 243 A CB -0.599 18.395 19.000 -0.011 0.000 0.815 243 A HN 0.381 nan 8.150 nan 0.000 0.443 244 A N -0.023 122.796 122.820 -0.003 0.000 1.873 244 A HA 0.193 4.502 4.320 -0.018 0.000 0.215 244 A C 2.505 180.095 177.584 0.010 0.000 1.186 244 A CA 1.995 54.035 52.037 0.003 0.000 0.616 244 A CB -1.025 17.973 19.000 -0.002 0.000 0.823 244 A HN 1.012 nan 8.150 nan 0.000 0.442 245 A N -0.172 122.652 122.820 0.007 0.000 1.902 245 A HA 0.172 4.481 4.320 -0.018 0.000 0.217 245 A C 2.478 180.081 177.584 0.032 0.000 1.181 245 A CA 2.050 54.091 52.037 0.006 0.000 0.623 245 A CB -0.947 18.051 19.000 -0.005 0.000 0.818 245 A HN 1.039 nan 8.150 nan 0.000 0.443 246 A N -0.312 122.540 122.820 0.052 0.000 1.930 246 A HA 0.220 4.529 4.320 -0.018 0.000 0.217 246 A C 2.446 180.082 177.584 0.087 0.000 1.175 246 A CA 1.905 53.997 52.037 0.092 0.000 0.627 246 A CB -0.821 18.227 19.000 0.080 0.000 0.815 246 A HN 0.978 nan 8.150 nan 0.000 0.443 247 A N -0.651 122.201 122.820 0.053 0.000 1.929 247 A HA 0.087 4.396 4.320 -0.018 0.000 0.216 247 A C 2.066 179.678 177.584 0.048 0.000 1.176 247 A CA 1.495 53.559 52.037 0.044 0.000 0.628 247 A CB -0.541 18.475 19.000 0.026 0.000 0.816 247 A HN 0.583 nan 8.150 nan 0.000 0.444 248 L N 0.317 121.564 121.223 0.040 0.000 2.046 248 L HA -0.122 4.207 4.340 -0.018 0.000 0.208 248 L C 2.486 179.386 176.870 0.050 0.000 1.077 248 L CA 2.583 57.443 54.840 0.033 0.000 0.747 248 L CB -0.835 41.233 42.059 0.016 0.000 0.896 248 L HN 0.311 nan 8.230 nan 0.000 0.432 249 S N -0.039 115.703 115.700 0.071 0.000 2.359 249 S HA -0.204 4.256 4.470 -0.018 0.000 0.224 249 S C 2.103 176.820 174.600 0.194 0.000 1.035 249 S CA 1.245 59.519 58.200 0.122 0.000 1.018 249 S CB -0.760 62.544 63.200 0.173 0.000 0.876 249 S HN 0.677 nan 8.310 nan 0.000 0.448 250 A N 1.837 124.757 122.820 0.167 0.000 1.933 250 A HA -0.081 4.228 4.320 -0.018 0.000 0.218 250 A C 1.014 178.643 177.584 0.076 0.000 1.175 250 A CA 1.013 53.119 52.037 0.115 0.000 0.628 250 A CB -0.502 18.539 19.000 0.068 0.000 0.814 250 A HN 0.370 nan 8.150 nan 0.000 0.444 254 F N 2.798 122.747 119.950 -0.003 0.000 2.572 254 F HA 0.514 5.031 4.527 -0.017 0.000 0.370 254 F C 1.361 177.143 175.800 -0.030 0.000 1.103 254 F CA 0.142 58.133 58.000 -0.014 0.000 1.286 254 F CB 1.563 40.565 39.000 0.003 0.000 1.105 254 F HN 0.057 nan 8.300 nan 0.000 0.583 255 A N 4.061 126.436 122.820 -0.741 0.000 2.072 255 A HA 0.515 4.825 4.320 -0.018 0.000 0.216 255 A C 1.095 178.302 177.584 -0.627 0.000 1.156 255 A CA 0.872 52.579 52.037 -0.549 0.000 0.701 255 A CB -1.092 17.672 19.000 -0.393 0.000 0.816 255 A HN 1.701 nan 8.150 nan 0.000 0.458 256 G N 0.000 108.116 108.800 -1.140 0.000 5.446 256 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 256 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 256 G CA 0.000 44.779 45.100 -0.535 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925