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 3owe_1_H DATA FIRST_RESID 1 DATA SEQUENCE AQPDPKLDEL NKVSDYKSNK GTMGNVMNLY MSPPVEGRGV INSRQFLSHD DATA SEQUENCE LIFPIEYKSY NEVKTELENT ELANNYKGKK VDIFGVPYFY TcIIPKSEXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN XRDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 Q N 3.174 123.005 119.800 0.052 0.000 2.341 2 Q HA 0.718 5.058 4.340 -0.000 0.000 0.268 2 Q C -2.627 173.510 176.000 0.230 0.000 1.013 2 Q CA -1.809 54.039 55.803 0.075 0.000 0.798 2 Q CB 2.245 30.936 28.738 -0.078 0.000 1.253 2 Q HN 0.435 nan 8.270 nan 0.000 0.457 3 P HA 0.143 nan 4.420 nan 0.000 0.274 3 P C -0.762 176.667 177.300 0.215 0.000 1.231 3 P CA -0.277 62.927 63.100 0.173 0.000 0.790 3 P CB 0.667 32.415 31.700 0.079 0.000 0.951 4 D N 2.406 122.791 120.400 -0.024 0.000 2.478 4 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 4 D C -1.899 174.050 176.300 -0.585 0.000 1.154 4 D CA -0.006 53.724 54.000 -0.449 0.000 0.874 4 D CB -0.707 39.859 40.800 -0.390 0.000 1.198 4 D HN 0.305 nan 8.370 nan 0.000 0.455 5 P HA 0.219 nan 4.420 nan 0.000 0.282 5 P C -0.668 176.315 177.300 -0.529 0.000 1.259 5 P CA -0.736 61.879 63.100 -0.810 0.000 0.826 5 P CB 0.831 31.760 31.700 -1.286 0.000 1.064 6 K N 1.417 121.642 120.400 -0.291 0.000 2.087 6 K HA 0.250 4.570 4.320 -0.000 0.000 0.255 6 K C 1.323 177.834 176.600 -0.149 0.000 0.988 6 K CA -0.909 55.267 56.287 -0.186 0.000 0.915 6 K CB 0.511 32.946 32.500 -0.108 0.000 1.043 6 K HN 0.334 nan 8.250 nan 0.000 0.457 7 L N 1.520 122.687 121.223 -0.093 0.000 2.064 7 L HA -0.319 4.021 4.340 -0.000 0.000 0.216 7 L C 1.408 178.259 176.870 -0.032 0.000 1.077 7 L CA 2.358 57.170 54.840 -0.047 0.000 0.766 7 L CB -0.369 41.677 42.059 -0.021 0.000 0.890 7 L HN 0.796 nan 8.230 nan 0.000 0.435 8 D N -2.678 117.703 120.400 -0.031 0.000 2.355 8 D HA -0.134 4.506 4.640 -0.000 0.000 0.218 8 D C 1.584 177.883 176.300 -0.002 0.000 1.004 8 D CA 0.408 54.402 54.000 -0.010 0.000 0.880 8 D CB -0.148 40.647 40.800 -0.007 0.000 0.911 8 D HN 0.398 nan 8.370 nan 0.000 0.528 9 E N -0.054 120.132 120.200 -0.023 0.000 2.371 9 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 9 E C 0.210 176.836 176.600 0.043 0.000 1.012 9 E CA 0.111 56.514 56.400 0.004 0.000 0.860 9 E CB 0.259 29.945 29.700 -0.023 0.000 0.811 9 E HN 0.400 nan 8.360 nan 0.000 0.502 10 L N 1.511 122.753 121.223 0.031 0.000 2.357 10 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 10 L C 0.122 177.073 176.870 0.135 0.000 1.080 10 L CA -0.625 54.276 54.840 0.102 0.000 0.803 10 L CB 0.976 43.098 42.059 0.105 0.000 1.174 10 L HN -0.062 nan 8.230 nan 0.000 0.443 11 N N 1.521 120.342 118.700 0.202 0.000 2.416 11 N HA 0.149 4.889 4.740 -0.000 0.000 0.246 11 N C -0.870 174.730 175.510 0.150 0.000 1.260 11 N CA -0.014 53.153 53.050 0.195 0.000 0.897 11 N CB 0.599 39.243 38.487 0.261 0.000 1.110 11 N HN 0.461 nan 8.380 nan 0.000 0.439 12 K N 0.957 121.407 120.400 0.084 0.000 2.221 12 K HA 0.249 4.569 4.320 -0.000 0.000 0.258 12 K C 0.494 177.061 176.600 -0.054 0.000 0.944 12 K CA -0.673 55.598 56.287 -0.027 0.000 0.823 12 K CB 2.051 34.532 32.500 -0.032 0.000 1.113 12 K HN 0.195 nan 8.250 nan 0.000 0.431 13 V N 1.350 121.115 119.914 -0.248 0.000 2.282 13 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 13 V C 2.260 178.344 176.094 -0.017 0.000 1.057 13 V CA 2.575 64.755 62.300 -0.200 0.000 1.032 13 V CB -0.611 31.004 31.823 -0.347 0.000 0.645 13 V HN 0.994 nan 8.190 nan 0.000 0.447 14 S N -0.180 115.490 115.700 -0.049 0.000 2.382 14 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 14 S C 1.651 176.277 174.600 0.043 0.000 1.027 14 S CA 1.671 59.878 58.200 0.012 0.000 0.991 14 S CB -0.577 62.625 63.200 0.003 0.000 0.823 14 S HN 0.604 nan 8.310 nan 0.000 0.469 15 D N 0.158 120.588 120.400 0.049 0.000 2.178 15 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 15 D C 1.576 177.948 176.300 0.119 0.000 0.974 15 D CA 1.029 55.074 54.000 0.076 0.000 0.841 15 D CB -0.431 40.420 40.800 0.085 0.000 0.953 15 D HN 0.546 nan 8.370 nan 0.000 0.478 16 Y N 1.651 121.967 120.300 0.025 0.000 2.220 16 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 16 Y C 2.279 178.195 175.900 0.026 0.000 1.129 16 Y CA 1.371 59.499 58.100 0.045 0.000 1.161 16 Y CB 0.050 38.552 38.460 0.069 0.000 0.997 16 Y HN -0.201 nan 8.280 nan 0.000 0.522 17 K N -0.356 120.111 120.400 0.111 0.000 2.057 17 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 17 K C 2.159 178.744 176.600 -0.024 0.000 1.050 17 K CA 1.680 57.984 56.287 0.029 0.000 0.935 17 K CB -0.312 32.225 32.500 0.062 0.000 0.715 17 K HN 0.410 nan 8.250 nan 0.000 0.439 18 S N 0.034 115.731 115.700 -0.005 0.000 2.527 18 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 18 S C 1.241 175.817 174.600 -0.039 0.000 0.985 18 S CA 0.608 58.801 58.200 -0.012 0.000 0.921 18 S CB -0.126 63.080 63.200 0.010 0.000 0.772 18 S HN 0.302 nan 8.310 nan 0.000 0.529 19 N N 1.466 120.120 118.700 -0.076 0.000 2.346 19 N HA 0.148 4.888 4.740 -0.000 0.000 0.225 19 N C -0.259 175.155 175.510 -0.160 0.000 1.144 19 N CA -0.009 52.981 53.050 -0.100 0.000 0.837 19 N CB -0.731 37.703 38.487 -0.089 0.000 1.069 19 N HN 0.263 nan 8.380 nan 0.000 0.487 20 K N -2.282 118.031 120.400 -0.144 0.000 3.339 20 K HA -0.106 4.214 4.320 -0.000 0.000 0.299 20 K C 0.297 176.768 176.600 -0.216 0.000 1.270 20 K CA 0.861 57.069 56.287 -0.132 0.000 0.875 20 K CB -1.807 30.641 32.500 -0.085 0.000 1.298 20 K HN 0.408 nan 8.250 nan 0.000 0.485 21 G N -0.675 107.877 108.800 -0.414 0.000 2.504 21 G HA2 0.520 4.480 3.960 -0.000 0.000 0.288 21 G HA3 0.520 4.480 3.960 -0.000 0.000 0.288 21 G C -0.571 174.225 174.900 -0.173 0.000 1.182 21 G CA -0.290 44.452 45.100 -0.596 0.000 0.894 21 G HN 0.038 nan 8.290 nan 0.000 0.521 22 T N 2.044 116.614 114.554 0.026 0.000 2.893 22 T HA 0.127 4.477 4.350 -0.000 0.000 0.324 22 T C 1.266 175.923 174.700 -0.071 0.000 1.082 22 T CA -0.363 61.675 62.100 -0.104 0.000 0.983 22 T CB 1.240 69.939 68.868 -0.281 0.000 1.005 22 T HN 0.397 nan 8.240 nan 0.000 0.475 23 M N 2.971 122.555 119.600 -0.027 0.000 2.337 23 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 23 M C 2.130 178.305 176.300 -0.208 0.000 1.067 23 M CA 1.498 56.752 55.300 -0.076 0.000 1.074 23 M CB -0.704 31.944 32.600 0.080 0.000 1.395 23 M HN 0.694 nan 8.290 nan 0.000 0.431 24 G N -0.442 108.172 108.800 -0.311 0.000 2.470 24 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 24 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 24 G C 1.431 176.195 174.900 -0.227 0.000 1.121 24 G CA 0.796 45.758 45.100 -0.230 0.000 0.766 24 G HN 0.500 nan 8.290 nan 0.000 0.553 25 N N 0.196 118.676 118.700 -0.367 0.000 2.331 25 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 25 N C 2.174 177.233 175.510 -0.752 0.000 1.019 25 N CA 0.839 53.608 53.050 -0.468 0.000 0.881 25 N CB 0.094 38.258 38.487 -0.539 0.000 0.972 25 N HN 0.239 nan 8.380 nan 0.000 0.435 26 V N 1.438 120.843 119.914 -0.848 0.000 2.599 26 V HA -0.023 4.097 4.120 -0.000 0.000 0.245 26 V C 2.383 178.144 176.094 -0.555 0.000 1.046 26 V CA 0.640 62.368 62.300 -0.954 0.000 1.065 26 V CB -0.329 30.801 31.823 -1.155 0.000 0.703 26 V HN 0.220 nan 8.190 nan 0.000 0.464 27 M N 0.857 120.276 119.600 -0.302 0.000 2.106 27 M HA -0.243 4.237 4.480 -0.000 0.000 0.259 27 M C 1.929 178.269 176.300 0.066 0.000 1.068 27 M CA 2.079 57.385 55.300 0.010 0.000 1.100 27 M CB -0.290 32.380 32.600 0.117 0.000 1.351 27 M HN 0.351 nan 8.290 nan 0.000 0.404 28 N N 0.506 119.209 118.700 0.006 0.000 2.331 28 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 28 N C 1.683 177.248 175.510 0.092 0.000 1.019 28 N CA 1.114 54.216 53.050 0.086 0.000 0.881 28 N CB -0.429 38.111 38.487 0.088 0.000 0.972 28 N HN 0.437 nan 8.380 nan 0.000 0.435 29 L N -0.722 120.477 121.223 -0.040 0.000 2.083 29 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 29 L C 1.300 178.075 176.870 -0.158 0.000 1.083 29 L CA 1.222 55.966 54.840 -0.161 0.000 0.752 29 L CB -0.318 41.497 42.059 -0.406 0.000 0.899 29 L HN 0.163 nan 8.230 nan 0.000 0.433 30 Y N -2.455 117.979 120.300 0.223 0.000 2.449 30 Y HA 0.057 4.607 4.550 -0.000 0.000 0.254 30 Y C 2.069 178.157 175.900 0.314 0.000 1.140 30 Y CA 0.052 58.316 58.100 0.274 0.000 1.272 30 Y CB 0.240 38.834 38.460 0.223 0.000 1.114 30 Y HN 0.069 nan 8.280 nan 0.000 0.525 31 M N -1.028 118.806 119.600 0.390 0.000 2.516 31 M HA 0.179 4.659 4.480 -0.000 0.000 0.259 31 M C 0.647 177.186 176.300 0.399 0.000 1.146 31 M CA 0.498 56.026 55.300 0.379 0.000 1.122 31 M CB 0.206 32.941 32.600 0.224 0.000 1.341 31 M HN -0.189 nan 8.290 nan 0.000 0.478 32 S N 1.407 117.318 115.700 0.352 0.000 2.614 32 S HA 0.390 4.860 4.470 -0.000 0.000 0.265 32 S C -2.385 172.429 174.600 0.357 0.000 1.303 32 S CA -1.070 57.322 58.200 0.319 0.000 1.000 32 S CB 0.218 63.608 63.200 0.317 0.000 0.935 32 S HN 0.148 nan 8.310 nan 0.000 0.551 33 P HA 0.328 nan 4.420 nan 0.000 0.274 33 P C -2.508 174.847 177.300 0.092 0.000 1.246 33 P CA -1.368 61.846 63.100 0.190 0.000 0.795 33 P CB -0.323 31.445 31.700 0.114 0.000 1.006 34 P HA 0.118 nan 4.420 nan 0.000 0.278 34 P C -0.736 176.300 177.300 -0.439 0.000 1.266 34 P CA -0.232 62.444 63.100 -0.706 0.000 0.807 34 P CB 0.556 31.375 31.700 -1.469 0.000 1.094 35 V N 1.256 120.817 119.914 -0.588 0.000 2.498 35 V HA 0.188 4.308 4.120 -0.000 0.000 0.279 35 V C 0.668 176.491 176.094 -0.452 0.000 1.048 35 V CA 0.251 62.299 62.300 -0.420 0.000 0.967 35 V CB 0.082 31.614 31.823 -0.484 0.000 0.988 35 V HN 0.517 nan 8.190 nan 0.000 0.473 36 E N 2.467 122.507 120.200 -0.268 0.000 2.369 36 E HA 0.794 5.144 4.350 -0.000 0.000 0.270 36 E C -0.280 176.246 176.600 -0.123 0.000 0.909 36 E CA -0.848 55.411 56.400 -0.236 0.000 0.775 36 E CB 2.619 32.200 29.700 -0.197 0.000 1.270 36 E HN 0.832 nan 8.360 nan 0.000 0.445 37 G N 1.378 110.117 108.800 -0.101 0.000 2.715 37 G HA2 0.285 4.245 3.960 -0.000 0.000 0.297 37 G HA3 0.285 4.245 3.960 -0.000 0.000 0.297 37 G C -1.414 173.456 174.900 -0.050 0.000 1.386 37 G CA -0.707 44.348 45.100 -0.076 0.000 1.157 37 G HN 0.243 nan 8.290 nan 0.000 0.585 38 R N 1.577 122.071 120.500 -0.010 0.000 2.294 38 R HA 0.530 4.870 4.340 -0.000 0.000 0.319 38 R C 0.964 177.278 176.300 0.023 0.000 0.984 38 R CA 0.403 56.511 56.100 0.012 0.000 0.861 38 R CB 1.055 31.371 30.300 0.026 0.000 1.104 38 R HN 1.579 nan 8.270 nan 0.000 0.451 39 G N 2.965 111.786 108.800 0.035 0.000 2.371 39 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.299 39 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.299 39 G C 0.002 174.948 174.900 0.077 0.000 1.014 39 G CA 0.559 45.697 45.100 0.063 0.000 1.097 39 G HN 0.507 nan 8.290 nan 0.000 0.512 40 V N -1.985 117.975 119.914 0.078 0.000 3.096 40 V HA 0.903 5.023 4.120 -0.000 0.000 0.319 40 V C 0.653 176.913 176.094 0.276 0.000 1.082 40 V CA -1.587 60.803 62.300 0.149 0.000 1.022 40 V CB 1.964 33.866 31.823 0.132 0.000 1.103 40 V HN 0.423 nan 8.190 nan 0.000 0.455 41 I N 1.804 122.565 120.570 0.319 0.000 2.647 41 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 41 I C -0.368 175.799 176.117 0.084 0.000 1.078 41 I CA -0.747 60.715 61.300 0.270 0.000 1.048 41 I CB 2.086 40.167 38.000 0.135 0.000 1.239 41 I HN 0.884 nan 8.210 nan 0.000 0.421 42 N N 3.622 122.169 118.700 -0.255 0.000 2.513 42 N HA 0.020 4.760 4.740 -0.000 0.000 0.268 42 N C 0.594 175.922 175.510 -0.304 0.000 1.180 42 N CA -0.070 52.532 53.050 -0.748 0.000 0.948 42 N CB 1.647 39.522 38.487 -1.020 0.000 1.083 42 N HN 0.792 nan 8.380 nan 0.000 0.455 43 S N 2.158 117.714 115.700 -0.240 0.000 2.388 43 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 43 S C 0.982 175.514 174.600 -0.113 0.000 1.034 43 S CA 0.224 58.354 58.200 -0.118 0.000 0.963 43 S CB -0.058 63.103 63.200 -0.064 0.000 0.827 43 S HN 0.892 nan 8.310 nan 0.000 0.481 44 R N -0.367 120.046 120.500 -0.145 0.000 3.006 44 R HA 0.614 4.954 4.340 -0.000 0.000 0.261 44 R C -1.632 174.597 176.300 -0.117 0.000 1.113 44 R CA -1.072 54.968 56.100 -0.099 0.000 0.973 44 R CB 0.687 30.956 30.300 -0.052 0.000 1.341 44 R HN 0.168 nan 8.270 nan 0.000 0.437 45 Q N -0.695 119.068 119.800 -0.063 0.000 2.456 45 Q HA 0.306 4.646 4.340 -0.000 0.000 0.283 45 Q C -0.806 175.222 176.000 0.047 0.000 1.084 45 Q CA -0.707 55.065 55.803 -0.052 0.000 0.801 45 Q CB 2.256 30.947 28.738 -0.079 0.000 1.434 45 Q HN 0.505 nan 8.270 nan 0.000 0.419 46 F N 1.105 120.967 119.950 -0.147 0.000 2.293 46 F HA 0.364 4.891 4.527 -0.000 0.000 0.272 46 F C -0.092 175.613 175.800 -0.157 0.000 1.053 46 F CA 0.672 58.590 58.000 -0.136 0.000 1.152 46 F CB 0.018 38.925 39.000 -0.155 0.000 1.119 46 F HN 0.417 nan 8.300 nan 0.000 0.564 47 L N 0.188 120.942 121.223 -0.782 0.000 2.440 47 L HA 0.264 4.604 4.340 -0.000 0.000 0.262 47 L C 1.604 178.165 176.870 -0.516 0.000 1.072 47 L CA 0.071 54.424 54.840 -0.812 0.000 0.798 47 L CB 1.203 42.623 42.059 -1.065 0.000 1.307 47 L HN 0.232 nan 8.230 nan 0.000 0.475 48 S N -1.300 114.163 115.700 -0.395 0.000 2.603 48 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 48 S C 0.997 175.518 174.600 -0.133 0.000 0.967 48 S CA 0.012 58.093 58.200 -0.199 0.000 0.920 48 S CB -0.290 62.850 63.200 -0.099 0.000 0.773 48 S HN 0.742 nan 8.310 nan 0.000 0.529 49 H N 0.241 119.254 119.070 -0.096 0.000 2.512 49 H HA 0.407 4.963 4.556 -0.000 0.000 0.276 49 H C -0.770 174.534 175.328 -0.040 0.000 1.126 49 H CA -0.282 55.736 56.048 -0.050 0.000 1.060 49 H CB -0.625 29.109 29.762 -0.046 0.000 1.646 49 H HN 0.617 nan 8.280 nan 0.000 0.571 50 D N 0.524 120.778 120.400 -0.243 0.000 2.531 50 D HA 0.588 5.228 4.640 -0.000 0.000 0.244 50 D C -0.756 175.497 176.300 -0.080 0.000 1.090 50 D CA -0.898 53.023 54.000 -0.132 0.000 0.989 50 D CB 1.994 42.679 40.800 -0.192 0.000 1.433 50 D HN 0.105 nan 8.370 nan 0.000 0.492 51 L N 0.144 121.345 121.223 -0.036 0.000 2.464 51 L HA 0.474 4.814 4.340 -0.000 0.000 0.266 51 L C -0.822 175.955 176.870 -0.155 0.000 0.965 51 L CA -0.905 53.865 54.840 -0.115 0.000 0.833 51 L CB 2.017 44.027 42.059 -0.081 0.000 1.296 51 L HN 0.411 nan 8.230 nan 0.000 0.405 52 I N 2.400 122.818 120.570 -0.254 0.000 2.353 52 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 52 I C -0.856 175.051 176.117 -0.350 0.000 0.992 52 I CA -0.133 61.063 61.300 -0.173 0.000 1.268 52 I CB 1.010 38.950 38.000 -0.099 0.000 1.387 52 I HN 0.321 nan 8.210 nan 0.000 0.478 53 F N 6.731 126.659 119.950 -0.036 0.000 2.508 53 F HA 0.471 4.998 4.527 -0.000 0.000 0.325 53 F C -2.129 173.665 175.800 -0.010 0.000 1.090 53 F CA -2.477 55.510 58.000 -0.022 0.000 0.945 53 F CB 1.543 40.523 39.000 -0.034 0.000 1.156 53 F HN 0.233 nan 8.300 nan 0.000 0.463 54 P HA 0.387 nan 4.420 nan 0.000 0.276 54 P C -0.926 176.454 177.300 0.132 0.000 1.230 54 P CA 0.051 63.222 63.100 0.119 0.000 0.776 54 P CB 1.890 33.642 31.700 0.086 0.000 0.888 55 I N 1.342 121.977 120.570 0.109 0.000 2.984 55 I HA 0.305 4.475 4.170 -0.000 0.000 0.303 55 I C -1.234 174.947 176.117 0.108 0.000 1.381 55 I CA -0.793 60.564 61.300 0.095 0.000 0.988 55 I CB 2.641 40.689 38.000 0.081 0.000 1.307 55 I HN 0.150 nan 8.210 nan 0.000 0.460 56 E N 3.321 123.582 120.200 0.101 0.000 2.114 56 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 56 E C -2.028 174.675 176.600 0.172 0.000 0.896 56 E CA -0.281 56.186 56.400 0.110 0.000 0.750 56 E CB 1.098 30.833 29.700 0.058 0.000 1.121 56 E HN 0.390 nan 8.360 nan 0.000 0.413 57 Y N 4.588 124.947 120.300 0.099 0.000 2.332 57 Y HA 0.259 4.809 4.550 -0.000 0.000 0.325 57 Y C 0.205 176.230 175.900 0.208 0.000 1.054 57 Y CA -0.687 57.484 58.100 0.118 0.000 1.119 57 Y CB 0.507 39.034 38.460 0.111 0.000 1.168 57 Y HN 0.557 nan 8.280 nan 0.000 0.439 58 K N 1.022 121.263 120.400 -0.264 0.000 1.830 58 K HA -0.349 3.971 4.320 -0.000 0.000 0.112 58 K C 1.042 177.622 176.600 -0.033 0.000 1.153 58 K CA 2.384 58.586 56.287 -0.142 0.000 0.408 58 K CB -1.508 30.918 32.500 -0.122 0.000 0.588 58 K HN 0.702 nan 8.250 nan 0.000 0.935 59 S N 0.210 115.855 115.700 -0.092 0.000 2.605 59 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 59 S C 0.104 174.543 174.600 -0.269 0.000 0.958 59 S CA -0.378 57.695 58.200 -0.213 0.000 0.919 59 S CB -0.087 62.927 63.200 -0.310 0.000 0.780 59 S HN 0.342 nan 8.310 nan 0.000 0.507 60 Y N 3.154 123.515 120.300 0.102 0.000 2.299 60 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 60 Y C 1.496 177.452 175.900 0.094 0.000 1.164 60 Y CA -0.940 57.232 58.100 0.120 0.000 1.234 60 Y CB 0.650 39.229 38.460 0.197 0.000 1.219 60 Y HN 0.288 nan 8.280 nan 0.000 0.497 61 N N 0.886 119.700 118.700 0.191 0.000 2.171 61 N HA 0.026 4.766 4.740 -0.000 0.000 0.212 61 N C -0.680 174.902 175.510 0.121 0.000 1.184 61 N CA -0.014 53.110 53.050 0.125 0.000 0.888 61 N CB 0.757 39.284 38.487 0.065 0.000 1.038 61 N HN 0.875 nan 8.380 nan 0.000 0.517 62 E N -0.230 120.058 120.200 0.147 0.000 2.390 62 E HA 0.515 4.865 4.350 -0.000 0.000 0.277 62 E C -1.493 175.149 176.600 0.070 0.000 0.939 62 E CA -1.052 55.410 56.400 0.104 0.000 0.769 62 E CB 2.226 31.966 29.700 0.067 0.000 1.251 62 E HN -0.148 nan 8.360 nan 0.000 0.450 63 V N 1.089 121.028 119.914 0.041 0.000 2.540 63 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 63 V C -0.259 175.824 176.094 -0.018 0.000 1.035 63 V CA -0.960 61.314 62.300 -0.044 0.000 0.873 63 V CB 1.520 33.294 31.823 -0.083 0.000 0.992 63 V HN 0.680 nan 8.190 nan 0.000 0.428 64 K N 2.376 122.710 120.400 -0.110 0.000 2.262 64 K HA 0.409 4.729 4.320 -0.000 0.000 0.282 64 K C -0.291 176.241 176.600 -0.113 0.000 1.066 64 K CA -0.083 56.149 56.287 -0.090 0.000 0.901 64 K CB 1.063 33.484 32.500 -0.132 0.000 1.089 64 K HN 0.802 nan 8.250 nan 0.000 0.476 65 T N 3.197 117.745 114.554 -0.011 0.000 2.795 65 T HA 0.136 4.486 4.350 -0.000 0.000 0.282 65 T C -0.859 173.794 174.700 -0.079 0.000 0.980 65 T CA -0.573 61.490 62.100 -0.061 0.000 1.012 65 T CB 0.917 69.775 68.868 -0.016 0.000 0.936 65 T HN 0.724 nan 8.240 nan 0.000 0.457 66 E N 4.115 124.195 120.200 -0.200 0.000 2.231 66 E HA 0.563 4.913 4.350 -0.000 0.000 0.277 66 E C -1.032 175.605 176.600 0.062 0.000 0.999 66 E CA -0.658 55.656 56.400 -0.143 0.000 0.827 66 E CB 0.769 30.242 29.700 -0.379 0.000 1.101 66 E HN 0.525 nan 8.360 nan 0.000 0.393 67 L N 3.058 124.376 121.223 0.158 0.000 2.319 67 L HA 0.306 4.646 4.340 -0.000 0.000 0.267 67 L C 1.254 178.228 176.870 0.174 0.000 1.011 67 L CA -0.469 54.478 54.840 0.178 0.000 0.818 67 L CB 1.538 43.691 42.059 0.156 0.000 1.316 67 L HN 0.705 nan 8.230 nan 0.000 0.432 68 E N 0.865 121.131 120.200 0.110 0.000 2.153 68 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 68 E C -0.279 176.296 176.600 -0.041 0.000 0.988 68 E CA 1.089 57.503 56.400 0.023 0.000 0.811 68 E CB 0.286 29.990 29.700 0.006 0.000 0.746 68 E HN 0.756 nan 8.360 nan 0.000 0.466 69 N N -3.377 115.332 118.700 0.015 0.000 2.825 69 N HA 0.108 4.848 4.740 -0.000 0.000 0.253 69 N C 0.049 175.605 175.510 0.076 0.000 1.426 69 N CA -0.293 52.758 53.050 0.002 0.000 0.851 69 N CB 0.897 39.374 38.487 -0.017 0.000 1.470 69 N HN -0.315 nan 8.380 nan 0.000 0.517 70 T N -0.766 113.830 114.554 0.070 0.000 2.737 70 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 70 T C 1.130 175.861 174.700 0.052 0.000 1.040 70 T CA 1.817 63.961 62.100 0.073 0.000 1.142 70 T CB -0.320 68.576 68.868 0.046 0.000 0.861 70 T HN 0.637 nan 8.240 nan 0.000 0.456 71 E N 0.217 120.438 120.200 0.035 0.000 2.031 71 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 71 E C 2.129 178.754 176.600 0.041 0.000 0.994 71 E CA 0.757 57.172 56.400 0.026 0.000 0.800 71 E CB -0.129 29.579 29.700 0.012 0.000 0.752 71 E HN 0.164 nan 8.360 nan 0.000 0.447 72 L N 1.115 122.375 121.223 0.062 0.000 2.030 72 L HA -0.307 4.033 4.340 -0.000 0.000 0.222 72 L C 2.425 179.400 176.870 0.175 0.000 1.082 72 L CA 2.373 57.281 54.840 0.113 0.000 0.785 72 L CB -1.299 40.836 42.059 0.125 0.000 0.895 72 L HN 0.217 nan 8.230 nan 0.000 0.439 73 A N -0.954 121.959 122.820 0.155 0.000 1.883 73 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 73 A C 2.069 179.734 177.584 0.135 0.000 1.186 73 A CA 2.021 54.157 52.037 0.165 0.000 0.624 73 A CB -0.750 18.309 19.000 0.098 0.000 0.822 73 A HN 0.565 nan 8.150 nan 0.000 0.444 74 N N 0.417 119.160 118.700 0.072 0.000 2.348 74 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 74 N C 1.474 177.000 175.510 0.027 0.000 1.019 74 N CA 0.959 54.034 53.050 0.042 0.000 0.880 74 N CB -0.660 37.839 38.487 0.019 0.000 0.965 74 N HN 0.593 nan 8.380 nan 0.000 0.437 75 N N -0.469 118.221 118.700 -0.017 0.000 2.309 75 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 75 N C 0.335 175.710 175.510 -0.225 0.000 1.018 75 N CA 0.869 53.826 53.050 -0.154 0.000 0.876 75 N CB 0.115 38.411 38.487 -0.320 0.000 0.972 75 N HN 0.335 nan 8.380 nan 0.000 0.434 76 Y N 0.266 120.663 120.300 0.160 0.000 2.445 76 Y HA 0.265 4.815 4.550 -0.000 0.000 0.247 76 Y C 0.494 176.508 175.900 0.190 0.000 1.129 76 Y CA -0.348 57.873 58.100 0.202 0.000 1.251 76 Y CB 0.323 38.844 38.460 0.101 0.000 1.176 76 Y HN -0.239 nan 8.280 nan 0.000 0.522 77 K N 0.909 121.435 120.400 0.210 0.000 2.472 77 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 77 K C 1.277 177.938 176.600 0.102 0.000 1.028 77 K CA 1.139 57.495 56.287 0.115 0.000 1.045 77 K CB -0.031 32.502 32.500 0.055 0.000 0.902 77 K HN 0.529 nan 8.250 nan 0.000 0.478 78 G N 3.245 112.087 108.800 0.070 0.000 2.196 78 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.268 78 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.268 78 G C -0.165 174.805 174.900 0.116 0.000 0.975 78 G CA 0.764 45.904 45.100 0.066 0.000 0.648 78 G HN 0.609 nan 8.290 nan 0.000 0.538 79 K N -0.026 120.492 120.400 0.196 0.000 2.090 79 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 79 K C 0.302 177.066 176.600 0.273 0.000 0.995 79 K CA -0.746 55.677 56.287 0.227 0.000 0.914 79 K CB 1.123 33.803 32.500 0.301 0.000 1.057 79 K HN 0.059 nan 8.250 nan 0.000 0.462 80 K N 2.154 122.692 120.400 0.231 0.000 2.349 80 K HA 0.115 4.435 4.320 -0.000 0.000 0.289 80 K C -0.441 176.322 176.600 0.271 0.000 1.064 80 K CA -0.286 56.129 56.287 0.212 0.000 0.947 80 K CB 0.427 33.013 32.500 0.144 0.000 1.007 80 K HN 0.423 nan 8.250 nan 0.000 0.478 81 V N 0.009 120.054 119.914 0.218 0.000 3.074 81 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 81 V C -0.869 175.226 176.094 0.000 0.000 1.117 81 V CA -1.117 61.266 62.300 0.139 0.000 1.014 81 V CB 2.132 34.001 31.823 0.077 0.000 1.057 81 V HN 0.511 nan 8.190 nan 0.000 0.438 82 D N 2.146 122.516 120.400 -0.049 0.000 2.163 82 D HA 0.603 5.243 4.640 -0.000 0.000 0.248 82 D C -0.419 175.761 176.300 -0.199 0.000 1.035 82 D CA -0.010 53.934 54.000 -0.093 0.000 0.872 82 D CB 2.216 43.003 40.800 -0.022 0.000 1.183 82 D HN 0.591 nan 8.370 nan 0.000 0.445 83 I N 1.361 121.801 120.570 -0.218 0.000 2.404 83 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 83 I C -0.851 175.204 176.117 -0.102 0.000 0.992 83 I CA -0.856 60.286 61.300 -0.263 0.000 1.149 83 I CB 1.413 39.186 38.000 -0.379 0.000 1.315 83 I HN 0.166 nan 8.210 nan 0.000 0.446 84 F N 4.436 124.243 119.950 -0.237 0.000 2.607 84 F HA 0.749 5.276 4.527 -0.000 0.000 0.322 84 F C -0.268 175.384 175.800 -0.247 0.000 1.176 84 F CA -0.262 57.611 58.000 -0.213 0.000 0.977 84 F CB 1.759 40.664 39.000 -0.158 0.000 1.242 84 F HN 0.553 nan 8.300 nan 0.000 0.465 85 G N 2.905 111.563 108.800 -0.238 0.000 2.488 85 G HA2 0.503 4.463 3.960 -0.000 0.000 0.301 85 G HA3 0.503 4.463 3.960 -0.000 0.000 0.301 85 G C -2.427 172.281 174.900 -0.319 0.000 1.339 85 G CA -0.714 44.285 45.100 -0.168 0.000 0.803 85 G HN 0.455 nan 8.290 nan 0.000 0.482 86 V N 2.870 122.687 119.914 -0.162 0.000 2.328 86 V HA 0.487 4.607 4.120 -0.000 0.000 0.278 86 V C -1.872 174.144 176.094 -0.130 0.000 1.021 86 V CA -1.238 60.978 62.300 -0.141 0.000 0.838 86 V CB 1.484 33.332 31.823 0.041 0.000 0.999 86 V HN 0.602 nan 8.190 nan 0.000 0.447 87 P HA 0.376 nan 4.420 nan 0.000 0.277 87 P C -1.497 175.551 177.300 -0.420 0.000 1.240 87 P CA -0.095 62.697 63.100 -0.513 0.000 0.798 87 P CB 0.963 32.139 31.700 -0.874 0.000 0.979 88 Y N -1.207 118.613 120.300 -0.800 0.000 2.644 88 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 88 Y C -0.307 174.961 175.900 -1.055 0.000 1.119 88 Y CA -1.002 56.697 58.100 -0.668 0.000 1.060 88 Y CB 0.459 38.833 38.460 -0.143 0.000 1.294 88 Y HN 0.189 nan 8.280 nan 0.000 0.472 89 F N -1.269 118.731 119.950 0.083 0.000 2.244 89 F HA 0.223 4.750 4.527 -0.000 0.000 0.272 89 F C 0.079 175.992 175.800 0.189 0.000 0.882 89 F CA -0.409 57.584 58.000 -0.011 0.000 1.101 89 F CB -0.377 38.634 39.000 0.018 0.000 1.097 89 F HN 0.474 nan 8.300 nan 0.000 0.762 90 Y N 4.016 124.547 120.300 0.385 0.000 2.721 90 Y HA 0.256 4.806 4.550 -0.000 0.000 0.329 90 Y C 1.339 177.447 175.900 0.347 0.000 1.211 90 Y CA 0.623 58.905 58.100 0.303 0.000 1.512 90 Y CB 0.132 38.757 38.460 0.275 0.000 1.249 90 Y HN 0.496 nan 8.280 nan 0.000 0.549 91 T N 0.588 115.138 114.554 -0.007 0.000 6.412 91 T HA -0.298 4.052 4.350 -0.000 0.000 0.279 91 T C 0.200 174.985 174.700 0.142 0.000 2.177 91 T CA 0.523 62.598 62.100 -0.042 0.000 3.599 91 T CB -2.539 66.239 68.868 -0.149 0.000 1.259 91 T HN 1.092 nan 8.240 nan 0.000 1.146 92 c N 1.761 120.410 118.600 0.082 0.000 2.632 92 c HA 0.688 5.258 4.570 -0.000 0.000 0.415 92 c C 0.659 174.670 174.090 -0.131 0.000 1.332 92 c CA -0.752 55.485 56.329 -0.154 0.000 1.874 92 c CB -1.208 41.054 42.510 -0.413 0.000 2.596 92 c HN 0.610 nan 8.230 nan 0.000 0.590 93 I N 7.168 127.618 120.570 -0.201 0.000 2.382 93 I HA 0.452 4.622 4.170 -0.000 0.000 0.285 93 I C -0.102 175.796 176.117 -0.364 0.000 1.007 93 I CA 0.080 61.198 61.300 -0.304 0.000 1.142 93 I CB 1.035 38.789 38.000 -0.411 0.000 1.289 93 I HN 0.693 nan 8.210 nan 0.000 0.453 94 I N 8.852 129.230 120.570 -0.321 0.000 2.560 94 I HA 0.462 4.632 4.170 -0.000 0.000 0.278 94 I C -2.624 173.368 176.117 -0.207 0.000 1.089 94 I CA -1.827 59.294 61.300 -0.298 0.000 1.086 94 I CB 1.595 39.493 38.000 -0.170 0.000 1.202 94 I HN 0.261 nan 8.210 nan 0.000 0.471 95 P HA 0.142 nan 4.420 nan 0.000 0.271 95 P C -0.737 176.537 177.300 -0.043 0.000 1.218 95 P CA -0.287 62.779 63.100 -0.056 0.000 0.780 95 P CB 0.569 32.190 31.700 -0.132 0.000 0.901 96 K N 1.066 121.463 120.400 -0.005 0.000 2.336 96 K HA 0.019 4.339 4.320 -0.000 0.000 0.262 96 K C 1.555 178.150 176.600 -0.009 0.000 0.992 96 K CA 0.501 56.781 56.287 -0.011 0.000 0.927 96 K CB 0.404 32.894 32.500 -0.017 0.000 0.956 96 K HN 0.546 nan 8.250 nan 0.000 0.495 97 S N 1.428 117.124 115.700 -0.006 0.000 2.370 97 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 97 S C 0.196 174.796 174.600 -0.000 0.000 1.033 97 S CA 0.776 58.975 58.200 -0.002 0.000 1.011 97 S CB -0.128 63.070 63.200 -0.003 0.000 0.852 97 S HN 0.684 nan 8.310 nan 0.000 0.457 105 G N 0.848 109.766 108.800 0.195 0.000 2.491 105 G HA2 0.441 4.401 3.960 -0.000 0.000 0.242 105 G HA3 0.441 4.401 3.960 -0.000 0.000 0.242 105 G C 0.174 175.158 174.900 0.139 0.000 1.266 105 G CA 0.821 46.009 45.100 0.147 0.000 0.844 105 G HN 0.660 nan 8.290 nan 0.000 0.571 106 G N -1.142 107.732 108.800 0.123 0.000 2.552 106 G HA2 0.341 4.301 3.960 -0.000 0.000 0.137 106 G HA3 0.341 4.301 3.960 -0.000 0.000 0.137 106 G C -1.082 173.762 174.900 -0.093 0.000 1.135 106 G CA 0.371 45.566 45.100 0.158 0.000 1.047 106 G HN 1.315 nan 8.290 nan 0.000 0.501 107 C N 0.840 119.983 119.300 -0.262 0.000 2.319 107 C HA 0.840 5.300 4.460 -0.000 0.000 0.323 107 C C 0.255 174.901 174.990 -0.572 0.000 1.277 107 C CA -0.415 58.249 59.018 -0.590 0.000 1.517 107 C CB -0.855 26.567 27.740 -0.529 0.000 2.206 107 C HN 0.802 nan 8.230 nan 0.000 0.486 108 c N 6.730 124.805 118.600 -0.875 0.000 2.971 108 c HA 0.930 5.500 4.570 -0.000 0.000 0.310 108 c C -0.144 173.495 174.090 -0.752 0.000 1.285 108 c CA -0.424 55.406 56.329 -0.832 0.000 1.593 108 c CB 1.508 43.307 42.510 -1.184 0.000 2.076 108 c HN 1.055 nan 8.230 nan 0.000 0.472 109 M N 0.351 119.725 119.600 -0.377 0.000 3.419 109 M HA 0.634 5.114 4.480 -0.000 0.000 0.287 109 M C -2.242 174.011 176.300 -0.078 0.000 1.333 109 M CA -0.709 54.563 55.300 -0.046 0.000 0.843 109 M CB 1.540 34.057 32.600 -0.138 0.000 1.686 109 M HN 0.579 nan 8.290 nan 0.000 0.491 110 Y N 0.152 120.534 120.300 0.136 0.000 2.468 110 Y HA 0.690 5.240 4.550 -0.000 0.000 0.342 110 Y C 1.116 177.049 175.900 0.054 0.000 1.021 110 Y CA 0.549 58.716 58.100 0.112 0.000 1.079 110 Y CB 1.956 40.506 38.460 0.150 0.000 1.226 110 Y HN 1.113 nan 8.280 nan 0.000 0.460 111 G N 1.442 110.344 108.800 0.170 0.000 2.652 111 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.318 111 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.318 111 G C 1.072 175.922 174.900 -0.084 0.000 1.295 111 G CA 0.582 45.704 45.100 0.038 0.000 0.999 111 G HN 2.005 nan 8.290 nan 0.000 0.548 112 G N -1.982 106.749 108.800 -0.114 0.000 2.155 112 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.257 112 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.257 112 G C 0.314 175.060 174.900 -0.258 0.000 0.983 112 G CA 1.116 46.126 45.100 -0.150 0.000 0.676 112 G HN 1.382 nan 8.290 nan 0.000 0.528 113 L N 1.137 122.106 121.223 -0.423 0.000 2.322 113 L HA 0.770 5.110 4.340 -0.000 0.000 0.279 113 L C 0.744 177.264 176.870 -0.584 0.000 1.036 113 L CA -0.206 54.254 54.840 -0.635 0.000 0.807 113 L CB 1.958 43.331 42.059 -1.143 0.000 1.226 113 L HN 0.347 nan 8.230 nan 0.000 0.433 114 T N -1.912 112.410 114.554 -0.388 0.000 2.896 114 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 114 T C -0.482 174.130 174.700 -0.146 0.000 1.108 114 T CA -0.759 61.192 62.100 -0.248 0.000 1.004 114 T CB 1.244 70.056 68.868 -0.093 0.000 1.159 114 T HN 0.031 nan 8.240 nan 0.000 0.499 115 F N 2.126 122.183 119.950 0.179 0.000 2.484 115 F HA 0.293 4.820 4.527 -0.000 0.000 0.360 115 F C 1.425 177.275 175.800 0.083 0.000 1.101 115 F CA -0.886 57.203 58.000 0.148 0.000 1.251 115 F CB 0.322 39.396 39.000 0.124 0.000 1.132 115 F HN 0.659 nan 8.300 nan 0.000 0.570 116 N N 1.659 120.536 118.700 0.294 0.000 2.442 116 N HA 0.230 4.970 4.740 -0.000 0.000 0.265 116 N C -0.411 175.186 175.510 0.145 0.000 1.138 116 N CA 0.031 53.183 53.050 0.170 0.000 0.956 116 N CB 0.574 39.139 38.487 0.130 0.000 1.067 116 N HN 0.778 nan 8.380 nan 0.000 0.474 117 S N 1.859 117.625 115.700 0.111 0.000 3.642 117 S HA 0.348 4.818 4.470 -0.000 0.000 0.312 117 S C -0.578 174.057 174.600 0.059 0.000 1.117 117 S CA -0.666 57.580 58.200 0.077 0.000 1.104 117 S CB 0.814 64.057 63.200 0.070 0.000 1.397 117 S HN 0.330 nan 8.310 nan 0.000 0.756 118 S N 1.865 117.594 115.700 0.047 0.000 3.158 118 S HA 0.335 4.805 4.470 -0.000 0.000 0.215 118 S C 0.359 174.982 174.600 0.038 0.000 1.359 118 S CA -0.660 57.564 58.200 0.039 0.000 0.974 118 S CB 0.264 63.483 63.200 0.032 0.000 1.336 118 S HN 0.510 nan 8.310 nan 0.000 0.488 119 E N 2.102 122.327 120.200 0.042 0.000 2.060 119 E HA 0.134 4.484 4.350 -0.000 0.000 0.189 119 E C 0.493 177.112 176.600 0.032 0.000 0.974 119 E CA 0.546 56.969 56.400 0.038 0.000 0.808 119 E CB 0.039 29.764 29.700 0.040 0.000 0.768 119 E HN 0.513 nan 8.360 nan 0.000 0.453 123 D N 4.214 124.628 120.400 0.023 0.000 2.493 123 D HA 0.007 4.647 4.640 -0.000 0.000 0.240 123 D C -0.136 176.171 176.300 0.013 0.000 1.142 123 D CA 0.788 54.801 54.000 0.022 0.000 0.872 123 D CB 0.752 41.569 40.800 0.029 0.000 1.173 123 D HN 0.184 nan 8.370 nan 0.000 0.467 124 K N 2.033 122.437 120.400 0.007 0.000 2.164 124 K HA 0.490 4.810 4.320 -0.000 0.000 0.258 124 K C -0.709 175.885 176.600 -0.010 0.000 0.951 124 K CA -1.082 55.204 56.287 -0.002 0.000 0.844 124 K CB 1.596 34.093 32.500 -0.005 0.000 1.099 124 K HN 0.115 nan 8.250 nan 0.000 0.435 125 L N 2.831 124.041 121.223 -0.021 0.000 2.295 125 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 125 L C -0.184 176.649 176.870 -0.062 0.000 1.035 125 L CA -0.547 54.272 54.840 -0.035 0.000 0.806 125 L CB 0.915 42.953 42.059 -0.036 0.000 1.214 125 L HN 0.592 nan 8.230 nan 0.000 0.426 126 I N 1.365 121.882 120.570 -0.089 0.000 2.569 126 I HA 0.420 4.590 4.170 -0.000 0.000 0.296 126 I C -0.045 175.939 176.117 -0.222 0.000 1.028 126 I CA -0.414 60.808 61.300 -0.130 0.000 1.082 126 I CB 2.221 40.156 38.000 -0.109 0.000 1.264 126 I HN 0.443 nan 8.210 nan 0.000 0.429 127 T N 4.752 119.155 114.554 -0.252 0.000 2.767 127 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 127 T C -0.295 174.114 174.700 -0.484 0.000 0.963 127 T CA -0.426 61.459 62.100 -0.359 0.000 1.019 127 T CB 1.165 69.871 68.868 -0.269 0.000 0.923 127 T HN 0.190 nan 8.240 nan 0.000 0.468 128 V N 5.328 124.769 119.914 -0.789 0.000 2.350 128 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 128 V C 0.238 175.888 176.094 -0.740 0.000 1.028 128 V CA -0.851 60.925 62.300 -0.873 0.000 0.860 128 V CB 1.087 32.057 31.823 -1.421 0.000 0.990 128 V HN 0.808 nan 8.190 nan 0.000 0.453 129 Q N 3.759 123.252 119.800 -0.511 0.000 2.279 129 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 129 Q C -0.855 174.884 176.000 -0.434 0.000 0.937 129 Q CA -0.450 55.108 55.803 -0.408 0.000 0.933 129 Q CB 2.151 30.686 28.738 -0.337 0.000 1.189 129 Q HN 0.563 nan 8.270 nan 0.000 0.417 130 V N 2.473 122.196 119.914 -0.318 0.000 2.435 130 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 130 V C 0.000 175.922 176.094 -0.287 0.000 1.030 130 V CA -0.548 61.572 62.300 -0.300 0.000 0.881 130 V CB 1.838 33.602 31.823 -0.098 0.000 0.983 130 V HN 0.745 nan 8.190 nan 0.000 0.445 131 T N 6.110 120.430 114.554 -0.390 0.000 2.792 131 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 131 T C -0.435 174.194 174.700 -0.119 0.000 0.990 131 T CA -0.133 61.823 62.100 -0.241 0.000 0.960 131 T CB 0.896 69.588 68.868 -0.294 0.000 0.939 131 T HN 0.410 nan 8.240 nan 0.000 0.439 132 I N 2.595 123.158 120.570 -0.012 0.000 2.418 132 I HA 0.273 4.442 4.170 -0.000 0.000 0.287 132 I C -0.310 175.864 176.117 0.095 0.000 1.008 132 I CA -0.715 60.626 61.300 0.068 0.000 1.104 132 I CB 1.599 39.689 38.000 0.150 0.000 1.264 132 I HN 0.600 nan 8.210 nan 0.000 0.438 133 D N 4.900 125.369 120.400 0.115 0.000 2.701 133 D HA -0.250 4.390 4.640 -0.000 0.000 0.235 133 D C 0.447 176.794 176.300 0.078 0.000 1.155 133 D CA 1.208 55.267 54.000 0.099 0.000 0.649 133 D CB -0.960 39.897 40.800 0.095 0.000 1.050 133 D HN 0.938 nan 8.370 nan 0.000 0.425 134 N N -1.898 116.855 118.700 0.089 0.000 2.863 134 N HA -0.265 4.475 4.740 -0.000 0.000 0.245 134 N C -0.287 175.258 175.510 0.057 0.000 1.001 134 N CA 1.223 54.323 53.050 0.083 0.000 0.901 134 N CB -0.402 38.122 38.487 0.062 0.000 1.124 134 N HN 0.398 nan 8.380 nan 0.000 0.582 135 R N 1.076 121.603 120.500 0.044 0.000 2.255 135 R HA 0.223 4.563 4.340 -0.000 0.000 0.326 135 R C -0.234 176.068 176.300 0.002 0.000 0.986 135 R CA -0.562 55.553 56.100 0.025 0.000 0.847 135 R CB 1.122 31.438 30.300 0.027 0.000 1.111 135 R HN 0.078 nan 8.270 nan 0.000 0.452 136 Q N 2.543 122.334 119.800 -0.015 0.000 2.431 136 Q HA 0.014 4.354 4.340 -0.000 0.000 0.234 136 Q C 0.098 176.072 176.000 -0.043 0.000 1.203 136 Q CA 0.339 56.108 55.803 -0.057 0.000 0.902 136 Q CB 0.826 29.521 28.738 -0.072 0.000 1.455 136 Q HN 0.769 nan 8.270 nan 0.000 0.515 137 S N 3.863 119.544 115.700 -0.032 0.000 2.603 137 S HA 0.235 4.705 4.470 -0.000 0.000 0.232 137 S C 0.326 174.932 174.600 0.009 0.000 1.016 137 S CA -0.391 57.807 58.200 -0.002 0.000 0.976 137 S CB 0.218 63.431 63.200 0.021 0.000 0.921 137 S HN 0.463 nan 8.310 nan 0.000 0.516 138 L N -2.764 118.453 121.223 -0.009 0.000 2.940 138 L HA 0.962 5.302 4.340 -0.000 0.000 0.270 138 L C -0.645 176.197 176.870 -0.046 0.000 1.030 138 L CA -0.225 54.623 54.840 0.014 0.000 0.928 138 L CB 0.746 42.865 42.059 0.100 0.000 1.506 138 L HN 0.159 nan 8.230 nan 0.000 0.405 139 G N 0.074 108.841 108.800 -0.056 0.000 2.677 139 G HA2 0.847 4.807 3.960 -0.000 0.000 0.291 139 G HA3 0.847 4.807 3.960 -0.000 0.000 0.291 139 G C -1.920 172.843 174.900 -0.229 0.000 1.435 139 G CA -0.265 44.708 45.100 -0.211 0.000 0.826 139 G HN 1.346 nan 8.290 nan 0.000 0.491 140 F N -1.246 118.407 119.950 -0.494 0.000 2.719 140 F HA 0.826 5.353 4.527 -0.000 0.000 0.309 140 F C -0.429 175.051 175.800 -0.533 0.000 1.138 140 F CA -0.820 56.761 58.000 -0.699 0.000 0.943 140 F CB 1.534 39.502 39.000 -1.721 0.000 1.304 140 F HN 0.753 nan 8.300 nan 0.000 0.445 141 T N 1.197 115.559 114.554 -0.319 0.000 2.940 141 T HA 0.852 5.202 4.350 -0.000 0.000 0.288 141 T C -0.562 174.076 174.700 -0.105 0.000 1.033 141 T CA -0.575 61.361 62.100 -0.273 0.000 1.033 141 T CB 1.594 70.373 68.868 -0.148 0.000 1.079 141 T HN 1.171 nan 8.240 nan 0.000 0.496 142 I N -0.412 120.103 120.570 -0.092 0.000 2.892 142 I HA 0.833 5.003 4.170 -0.000 0.000 0.306 142 I C -0.623 175.505 176.117 0.019 0.000 1.078 142 I CA -0.943 60.380 61.300 0.037 0.000 1.032 142 I CB 2.415 40.461 38.000 0.077 0.000 1.229 142 I HN 0.833 nan 8.210 nan 0.000 0.435 143 T N 1.072 115.661 114.554 0.057 0.000 2.893 143 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 143 T C -0.831 173.887 174.700 0.029 0.000 1.027 143 T CA -0.335 61.785 62.100 0.035 0.000 0.988 143 T CB 1.942 70.838 68.868 0.047 0.000 1.043 143 T HN 0.976 nan 8.240 nan 0.000 0.461 144 T N 2.276 116.832 114.554 0.003 0.000 2.906 144 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 144 T C -0.280 174.421 174.700 0.001 0.000 1.061 144 T CA -0.758 61.332 62.100 -0.016 0.000 1.000 144 T CB 1.031 69.861 68.868 -0.063 0.000 1.103 144 T HN 0.794 nan 8.240 nan 0.000 0.486 145 N N 2.627 121.333 118.700 0.011 0.000 2.538 145 N HA 0.228 4.968 4.740 -0.000 0.000 0.291 145 N C -0.654 174.865 175.510 0.015 0.000 1.323 145 N CA -0.537 52.524 53.050 0.018 0.000 0.934 145 N CB 0.001 38.506 38.487 0.031 0.000 1.255 145 N HN 0.469 nan 8.380 nan 0.000 0.509 146 K N -0.067 120.333 120.400 -0.000 0.000 2.207 146 K HA 0.312 4.632 4.320 -0.000 0.000 0.255 146 K C 0.087 176.691 176.600 0.007 0.000 0.941 146 K CA -0.725 55.566 56.287 0.006 0.000 0.825 146 K CB 1.601 34.095 32.500 -0.010 0.000 1.119 146 K HN -0.131 nan 8.250 nan 0.000 0.430 147 N N 0.905 119.618 118.700 0.021 0.000 2.109 147 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 147 N C -0.094 175.430 175.510 0.023 0.000 1.034 147 N CA 1.224 54.287 53.050 0.022 0.000 0.846 147 N CB 0.187 38.693 38.487 0.033 0.000 1.010 147 N HN 0.373 nan 8.380 nan 0.000 0.425 148 M N 1.056 120.676 119.600 0.032 0.000 2.080 148 M HA 0.305 4.785 4.480 -0.000 0.000 0.350 148 M C -0.753 175.552 176.300 0.009 0.000 1.173 148 M CA -0.606 54.714 55.300 0.033 0.000 1.052 148 M CB 0.876 33.512 32.600 0.061 0.000 1.577 148 M HN -0.194 nan 8.290 nan 0.000 0.455 149 V N 4.344 124.254 119.914 -0.007 0.000 2.656 149 V HA 0.626 4.746 4.120 -0.000 0.000 0.307 149 V C 0.011 176.075 176.094 -0.050 0.000 1.051 149 V CA -0.541 61.733 62.300 -0.043 0.000 0.893 149 V CB 2.393 34.185 31.823 -0.053 0.000 0.999 149 V HN 0.995 nan 8.190 nan 0.000 0.426 150 T N 4.629 119.131 114.554 -0.085 0.000 2.926 150 T HA 0.201 4.551 4.350 -0.000 0.000 0.307 150 T C 1.403 176.058 174.700 -0.075 0.000 1.059 150 T CA -0.440 61.612 62.100 -0.079 0.000 1.122 150 T CB 0.681 69.487 68.868 -0.102 0.000 0.972 150 T HN 0.475 nan 8.240 nan 0.000 0.545 151 I N 1.319 121.853 120.570 -0.060 0.000 2.248 151 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 151 I C 2.675 178.780 176.117 -0.021 0.000 1.107 151 I CA 1.673 62.912 61.300 -0.101 0.000 1.373 151 I CB -1.274 36.645 38.000 -0.135 0.000 1.055 151 I HN 0.893 nan 8.210 nan 0.000 0.418 152 Q N 0.621 120.354 119.800 -0.112 0.000 2.096 152 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 152 Q C 2.204 178.136 176.000 -0.115 0.000 0.982 152 Q CA 2.149 57.717 55.803 -0.391 0.000 0.850 152 Q CB -0.020 28.330 28.738 -0.646 0.000 0.901 152 Q HN 0.555 nan 8.270 nan 0.000 0.422 153 E N -0.071 120.031 120.200 -0.163 0.000 2.051 153 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 153 E C 2.052 178.564 176.600 -0.147 0.000 0.991 153 E CA 1.162 57.293 56.400 -0.448 0.000 0.799 153 E CB -0.105 29.136 29.700 -0.765 0.000 0.748 153 E HN 0.413 nan 8.360 nan 0.000 0.449 154 L N 0.689 121.910 121.223 -0.003 0.000 2.093 154 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 154 L C 2.447 179.514 176.870 0.328 0.000 1.085 154 L CA 1.195 56.132 54.840 0.161 0.000 0.755 154 L CB -0.510 41.706 42.059 0.262 0.000 0.904 154 L HN 0.231 nan 8.230 nan 0.000 0.435 155 D N -0.302 120.360 120.400 0.436 0.000 2.084 155 D HA -0.261 4.379 4.640 -0.000 0.000 0.194 155 D C 2.066 178.651 176.300 0.476 0.000 0.990 155 D CA 1.299 55.641 54.000 0.570 0.000 0.826 155 D CB -0.131 41.092 40.800 0.705 0.000 0.971 155 D HN 0.282 nan 8.370 nan 0.000 0.453 156 Y N 1.437 121.982 120.300 0.409 0.000 2.053 156 Y HA -0.250 4.300 4.550 -0.000 0.000 0.277 156 Y C 2.129 178.311 175.900 0.470 0.000 1.159 156 Y CA 2.358 60.782 58.100 0.540 0.000 1.125 156 Y CB -0.213 38.547 38.460 0.499 0.000 0.969 156 Y HN -0.100 nan 8.280 nan 0.000 0.492 157 K N 0.083 120.723 120.400 0.400 0.000 2.147 157 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 157 K C 2.309 179.087 176.600 0.297 0.000 1.049 157 K CA 1.177 57.642 56.287 0.297 0.000 0.936 157 K CB -0.392 32.292 32.500 0.306 0.000 0.722 157 K HN 0.445 nan 8.250 nan 0.000 0.446 158 A N 1.442 124.448 122.820 0.309 0.000 1.929 158 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 158 A C 1.972 179.712 177.584 0.259 0.000 1.176 158 A CA 1.069 53.346 52.037 0.400 0.000 0.628 158 A CB -0.201 18.974 19.000 0.292 0.000 0.816 158 A HN 0.171 nan 8.150 nan 0.000 0.444 159 R N -1.916 118.668 120.500 0.140 0.000 2.127 159 R HA -0.033 4.307 4.340 -0.000 0.000 0.217 159 R C 2.132 178.462 176.300 0.050 0.000 1.074 159 R CA 1.133 57.235 56.100 0.003 0.000 0.991 159 R CB -0.446 29.686 30.300 -0.279 0.000 0.895 159 R HN 0.764 nan 8.270 nan 0.000 0.450 160 H N -0.003 119.024 119.070 -0.072 0.000 2.319 160 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 160 H C 1.807 177.124 175.328 -0.019 0.000 1.092 160 H CA 2.201 58.191 56.048 -0.097 0.000 1.302 160 H CB -0.255 29.346 29.762 -0.268 0.000 1.373 160 H HN 0.266 nan 8.280 nan 0.000 0.497 161 W N 0.792 121.973 121.300 -0.197 0.000 2.329 161 W HA -0.203 4.457 4.660 -0.000 0.000 0.324 161 W C 2.174 178.407 176.519 -0.477 0.000 1.222 161 W CA 2.035 59.133 57.345 -0.411 0.000 1.270 161 W CB -0.620 28.427 29.460 -0.689 0.000 1.167 161 W HN 0.231 nan 8.180 nan 0.000 0.467 162 L N -0.039 121.112 121.223 -0.119 0.000 2.189 162 L HA -0.278 4.062 4.340 -0.000 0.000 0.214 162 L C 2.263 179.003 176.870 -0.216 0.000 1.097 162 L CA 1.780 56.526 54.840 -0.157 0.000 0.764 162 L CB -1.093 40.906 42.059 -0.102 0.000 0.900 162 L HN 0.009 nan 8.230 nan 0.000 0.436 163 T N -1.416 113.023 114.554 -0.191 0.000 2.942 163 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 163 T C 1.956 176.527 174.700 -0.215 0.000 1.062 163 T CA 0.779 62.806 62.100 -0.122 0.000 1.139 163 T CB 0.059 68.962 68.868 0.059 0.000 0.883 163 T HN 0.221 nan 8.240 nan 0.000 0.468 164 K N 0.411 120.572 120.400 -0.399 0.000 2.167 164 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 164 K C 1.993 178.339 176.600 -0.424 0.000 1.052 164 K CA 0.863 56.903 56.287 -0.411 0.000 0.956 164 K CB 0.217 32.396 32.500 -0.535 0.000 0.735 164 K HN 0.215 nan 8.250 nan 0.000 0.451 165 E N -0.541 119.296 120.200 -0.604 0.000 2.399 165 E HA 0.038 4.388 4.350 -0.000 0.000 0.205 165 E C 0.806 177.161 176.600 -0.408 0.000 0.906 165 E CA 0.442 56.436 56.400 -0.677 0.000 0.998 165 E CB 0.719 29.548 29.700 -1.452 0.000 1.002 165 E HN -0.027 nan 8.360 nan 0.000 0.501 166 K N 0.655 120.890 120.400 -0.276 0.000 2.506 166 K HA 0.215 4.535 4.320 -0.000 0.000 0.204 166 K C -0.252 176.385 176.600 0.062 0.000 1.045 166 K CA -0.220 56.042 56.287 -0.041 0.000 1.074 166 K CB 1.015 33.576 32.500 0.102 0.000 0.842 166 K HN -0.027 nan 8.250 nan 0.000 0.514 167 K N 0.783 121.168 120.400 -0.026 0.000 3.069 167 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 167 K C 1.011 177.677 176.600 0.111 0.000 1.082 167 K CA 0.265 56.563 56.287 0.018 0.000 0.782 167 K CB -1.331 31.154 32.500 -0.026 0.000 1.230 167 K HN 0.053 nan 8.250 nan 0.000 0.488 168 L N -0.038 121.225 121.223 0.066 0.000 2.013 168 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 168 L C 0.365 177.134 176.870 -0.168 0.000 1.073 168 L CA 1.898 56.697 54.840 -0.069 0.000 0.753 168 L CB -0.015 41.786 42.059 -0.430 0.000 0.890 168 L HN 0.247 nan 8.230 nan 0.000 0.432 169 Y N -0.138 120.257 120.300 0.158 0.000 2.350 169 Y HA 0.567 5.117 4.550 -0.000 0.000 0.338 169 Y C 0.043 176.009 175.900 0.109 0.000 0.961 169 Y CA -1.204 56.987 58.100 0.152 0.000 1.100 169 Y CB 1.135 39.650 38.460 0.092 0.000 1.179 169 Y HN 0.127 nan 8.280 nan 0.000 0.454 170 E N 1.656 122.006 120.200 0.250 0.000 2.355 170 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 170 E C 0.057 176.771 176.600 0.189 0.000 0.943 170 E CA -0.929 55.587 56.400 0.193 0.000 0.806 170 E CB 1.545 31.332 29.700 0.145 0.000 1.286 170 E HN 0.540 nan 8.360 nan 0.000 0.424 171 F N 1.473 121.466 119.950 0.071 0.000 2.115 171 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 171 F C 1.170 177.010 175.800 0.066 0.000 1.092 171 F CA 2.167 60.200 58.000 0.055 0.000 1.245 171 F CB 0.253 39.275 39.000 0.037 0.000 0.995 171 F HN 0.431 nan 8.300 nan 0.000 0.481 172 D N -0.162 120.325 120.400 0.146 0.000 2.945 172 D HA 0.406 5.046 4.640 -0.000 0.000 0.366 172 D C 0.119 176.471 176.300 0.087 0.000 1.352 172 D CA 0.692 54.731 54.000 0.066 0.000 0.810 172 D CB 0.201 41.121 40.800 0.201 0.000 1.170 172 D HN 0.457 nan 8.370 nan 0.000 0.461 173 G N -0.439 108.417 108.800 0.093 0.000 2.470 173 G HA2 0.391 4.351 3.960 -0.000 0.000 0.145 173 G HA3 0.391 4.351 3.960 -0.000 0.000 0.145 173 G C -1.195 173.780 174.900 0.125 0.000 1.223 173 G CA 0.006 45.161 45.100 0.092 0.000 1.058 173 G HN 0.631 nan 8.290 nan 0.000 0.469 174 S N -1.964 113.785 115.700 0.082 0.000 2.597 174 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 174 S C 0.914 175.502 174.600 -0.021 0.000 1.132 174 S CA 0.826 59.092 58.200 0.110 0.000 0.835 174 S CB 0.878 64.207 63.200 0.215 0.000 1.092 174 S HN 2.327 nan 8.310 nan 0.000 0.457 175 A N 1.345 124.087 122.820 -0.131 0.000 2.178 175 A HA 0.321 4.641 4.320 -0.000 0.000 0.218 175 A C 0.201 177.346 177.584 -0.731 0.000 1.157 175 A CA 1.053 52.788 52.037 -0.503 0.000 0.689 175 A CB -0.677 17.845 19.000 -0.796 0.000 0.787 175 A HN 0.593 nan 8.150 nan 0.000 0.465 176 F N -3.030 116.924 119.950 0.007 0.000 2.618 176 F HA 0.549 5.076 4.527 -0.000 0.000 0.332 176 F C 1.117 176.822 175.800 -0.159 0.000 1.061 176 F CA -0.626 57.365 58.000 -0.015 0.000 0.974 176 F CB 1.386 40.437 39.000 0.084 0.000 1.310 176 F HN 0.000 nan 8.300 nan 0.000 0.491 177 E N 0.480 120.684 120.200 0.007 0.000 2.251 177 E HA 0.153 4.503 4.350 -0.000 0.000 0.194 177 E C -0.398 176.007 176.600 -0.325 0.000 0.964 177 E CA 0.637 56.914 56.400 -0.205 0.000 0.868 177 E CB 0.418 29.989 29.700 -0.215 0.000 0.828 177 E HN 0.542 nan 8.360 nan 0.000 0.481 178 S N -2.252 113.394 115.700 -0.088 0.000 2.587 178 S HA 0.819 5.289 4.470 -0.000 0.000 0.269 178 S C -0.089 174.766 174.600 0.424 0.000 1.154 178 S CA -0.589 57.695 58.200 0.140 0.000 0.824 178 S CB 1.413 64.677 63.200 0.107 0.000 1.118 178 S HN 0.482 nan 8.310 nan 0.000 0.462 179 G N -0.030 109.083 108.800 0.521 0.000 2.321 179 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 179 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 179 G C -1.882 173.240 174.900 0.370 0.000 1.385 179 G CA -0.103 45.211 45.100 0.356 0.000 0.856 179 G HN 2.014 nan 8.290 nan 0.000 0.584 180 Y N -1.516 118.838 120.300 0.091 0.000 2.655 180 Y HA 0.852 5.402 4.550 -0.000 0.000 0.336 180 Y C -1.088 174.886 175.900 0.123 0.000 1.154 180 Y CA -1.815 56.366 58.100 0.133 0.000 1.055 180 Y CB 1.651 40.166 38.460 0.093 0.000 1.295 180 Y HN 0.830 nan 8.280 nan 0.000 0.465 181 I N 2.557 123.276 120.570 0.248 0.000 2.433 181 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 181 I C -1.288 174.885 176.117 0.093 0.000 1.001 181 I CA -0.852 60.457 61.300 0.016 0.000 1.119 181 I CB 1.354 39.377 38.000 0.038 0.000 1.289 181 I HN 0.798 nan 8.210 nan 0.000 0.438 182 K N 7.215 127.539 120.400 -0.128 0.000 2.345 182 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 182 K C -1.995 174.363 176.600 -0.402 0.000 0.934 182 K CA -0.516 55.755 56.287 -0.027 0.000 0.801 182 K CB 1.357 33.977 32.500 0.200 0.000 1.137 182 K HN 0.513 nan 8.250 nan 0.000 0.424 183 F N 1.328 121.015 119.950 -0.440 0.000 2.482 183 F HA 0.346 4.873 4.527 -0.000 0.000 0.331 183 F C -0.012 175.477 175.800 -0.519 0.000 1.115 183 F CA -0.662 57.009 58.000 -0.548 0.000 0.955 183 F CB 2.512 40.995 39.000 -0.862 0.000 1.136 183 F HN 0.287 nan 8.300 nan 0.000 0.452 184 T N 2.531 117.018 114.554 -0.111 0.000 2.841 184 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 184 T C -0.497 174.199 174.700 -0.007 0.000 0.991 184 T CA -0.849 61.213 62.100 -0.063 0.000 0.966 184 T CB 1.343 70.185 68.868 -0.044 0.000 0.962 184 T HN 0.491 nan 8.240 nan 0.000 0.438 185 E N 1.353 121.571 120.200 0.030 0.000 2.280 185 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 185 E C 1.197 177.818 176.600 0.035 0.000 1.088 185 E CA -0.745 55.687 56.400 0.054 0.000 0.915 185 E CB 1.246 31.004 29.700 0.096 0.000 1.141 185 E HN 0.672 nan 8.360 nan 0.000 0.433 186 K N 1.215 121.633 120.400 0.031 0.000 2.103 186 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 186 K C 1.170 177.782 176.600 0.021 0.000 1.048 186 K CA 1.968 58.267 56.287 0.019 0.000 0.930 186 K CB -0.187 32.323 32.500 0.016 0.000 0.716 186 K HN 0.362 nan 8.250 nan 0.000 0.444 187 N N 1.146 119.863 118.700 0.029 0.000 2.571 187 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 187 N C -0.701 174.827 175.510 0.030 0.000 1.154 187 N CA 1.124 54.191 53.050 0.028 0.000 0.907 187 N CB -0.667 37.840 38.487 0.033 0.000 0.977 187 N HN 0.591 nan 8.380 nan 0.000 0.449 188 N N -1.686 117.033 118.700 0.031 0.000 2.901 188 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 188 N C -0.932 174.605 175.510 0.045 0.000 1.044 188 N CA 0.867 53.934 53.050 0.030 0.000 0.847 188 N CB -1.677 36.822 38.487 0.021 0.000 1.127 188 N HN 0.659 nan 8.380 nan 0.000 0.562 189 T N -1.258 113.335 114.554 0.064 0.000 2.913 189 T HA 0.645 4.995 4.350 -0.000 0.000 0.287 189 T C 0.344 175.109 174.700 0.107 0.000 1.008 189 T CA 0.236 62.392 62.100 0.093 0.000 1.067 189 T CB 1.960 70.895 68.868 0.111 0.000 0.996 189 T HN 0.266 nan 8.240 nan 0.000 0.513 190 S N 1.301 117.078 115.700 0.129 0.000 2.638 190 S HA 0.900 5.370 4.470 -0.000 0.000 0.274 190 S C -1.151 173.559 174.600 0.183 0.000 1.157 190 S CA -1.092 57.140 58.200 0.054 0.000 0.826 190 S CB 1.419 64.633 63.200 0.023 0.000 1.139 190 S HN 1.306 nan 8.310 nan 0.000 0.474 191 F N -2.283 117.721 119.950 0.089 0.000 2.741 191 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 191 F C -1.593 174.221 175.800 0.023 0.000 1.149 191 F CA -1.250 56.726 58.000 -0.041 0.000 0.930 191 F CB 0.671 39.558 39.000 -0.189 0.000 1.312 191 F HN 0.952 nan 8.300 nan 0.000 0.450 192 W N 0.087 121.410 121.300 0.038 0.000 3.042 192 W HA 0.824 5.484 4.660 -0.000 0.000 0.342 192 W C -2.741 173.770 176.519 -0.013 0.000 1.240 192 W CA -1.960 55.360 57.345 -0.041 0.000 1.166 192 W CB 1.332 30.872 29.460 0.133 0.000 1.469 192 W HN 0.663 nan 8.180 nan 0.000 0.579 193 F N 1.139 121.481 119.950 0.655 0.000 2.581 193 F HA 0.149 4.676 4.527 -0.000 0.000 0.311 193 F C 0.215 176.326 175.800 0.519 0.000 1.113 193 F CA -1.069 57.155 58.000 0.373 0.000 0.935 193 F CB 2.093 41.228 39.000 0.225 0.000 1.232 193 F HN 0.118 nan 8.300 nan 0.000 0.445 194 D N 2.953 123.732 120.400 0.632 0.000 2.390 194 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 194 D C 0.664 177.136 176.300 0.286 0.000 1.144 194 D CA 0.231 54.517 54.000 0.475 0.000 0.880 194 D CB 1.390 42.429 40.800 0.398 0.000 1.182 194 D HN 0.567 nan 8.370 nan 0.000 0.451 195 L N 3.180 124.506 121.223 0.171 0.000 2.478 195 L HA 0.083 4.423 4.340 -0.000 0.000 0.223 195 L C 0.399 177.152 176.870 -0.194 0.000 1.140 195 L CA 0.333 55.115 54.840 -0.097 0.000 0.842 195 L CB -0.138 41.650 42.059 -0.452 0.000 0.953 195 L HN 0.263 nan 8.230 nan 0.000 0.452 196 F N -0.185 119.982 119.950 0.363 0.000 2.538 196 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 196 F C -2.018 173.967 175.800 0.308 0.000 1.066 196 F CA -2.775 55.424 58.000 0.332 0.000 0.946 196 F CB 0.913 40.038 39.000 0.208 0.000 1.199 196 F HN -0.309 nan 8.300 nan 0.000 0.473 197 P HA 0.070 nan 4.420 nan 0.000 0.272 197 P C -1.094 176.350 177.300 0.239 0.000 1.223 197 P CA -0.461 62.817 63.100 0.298 0.000 0.784 197 P CB 0.795 32.436 31.700 -0.099 0.000 0.923 198 K N 1.905 122.459 120.400 0.258 0.000 2.484 198 K HA -0.070 4.250 4.320 -0.000 0.000 0.280 198 K C 1.838 178.641 176.600 0.338 0.000 1.013 198 K CA 0.147 56.575 56.287 0.235 0.000 1.029 198 K CB 0.407 33.000 32.500 0.154 0.000 0.902 198 K HN 0.446 nan 8.250 nan 0.000 0.481 199 K N 1.831 122.405 120.400 0.290 0.000 2.218 199 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 199 K C 0.510 177.224 176.600 0.190 0.000 1.046 199 K CA 1.695 58.155 56.287 0.289 0.000 0.933 199 K CB 0.031 32.628 32.500 0.161 0.000 0.728 199 K HN 0.448 nan 8.250 nan 0.000 0.454 200 E N 0.625 120.917 120.200 0.153 0.000 2.511 200 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 200 E C -0.014 176.647 176.600 0.102 0.000 1.066 200 E CA 0.147 56.600 56.400 0.089 0.000 0.871 200 E CB 0.142 29.878 29.700 0.061 0.000 0.863 200 E HN 0.124 nan 8.360 nan 0.000 0.520 201 L N 1.200 122.553 121.223 0.217 0.000 2.648 201 L HA 0.206 4.546 4.340 -0.000 0.000 0.238 201 L C -1.142 175.882 176.870 0.258 0.000 1.316 201 L CA -0.363 54.602 54.840 0.208 0.000 1.241 201 L CB 0.094 42.306 42.059 0.256 0.000 1.499 201 L HN -0.238 nan 8.230 nan 0.000 0.411 202 V N 2.309 122.288 119.914 0.108 0.000 2.612 202 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 202 V C -1.880 174.248 176.094 0.058 0.000 1.059 202 V CA -1.334 61.002 62.300 0.060 0.000 0.886 202 V CB 1.652 33.411 31.823 -0.106 0.000 1.007 202 V HN 0.391 nan 8.190 nan 0.000 0.426 203 P HA 0.091 nan 4.420 nan 0.000 0.269 203 P C -0.498 176.951 177.300 0.249 0.000 1.211 203 P CA -0.236 62.968 63.100 0.172 0.000 0.781 203 P CB 0.271 32.109 31.700 0.229 0.000 0.877 204 F N 2.213 122.268 119.950 0.174 0.000 2.557 204 F HA 0.124 4.651 4.527 -0.000 0.000 0.384 204 F C -0.165 175.721 175.800 0.143 0.000 1.057 204 F CA -0.060 58.037 58.000 0.162 0.000 1.169 204 F CB 0.121 39.193 39.000 0.120 0.000 1.070 204 F HN -0.078 nan 8.300 nan 0.000 0.554 205 V N 10.486 130.064 119.914 -0.560 0.000 2.318 205 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 205 V C -1.564 173.943 176.094 -0.978 0.000 1.030 205 V CA -1.244 60.674 62.300 -0.636 0.000 0.844 205 V CB 1.139 32.615 31.823 -0.579 0.000 1.015 205 V HN 0.654 nan 8.190 nan 0.000 0.460 206 P HA -0.168 nan 4.420 nan 0.000 0.217 206 P C 1.534 178.396 177.300 -0.730 0.000 1.150 206 P CA 1.266 63.968 63.100 -0.664 0.000 0.832 206 P CB -0.015 31.514 31.700 -0.285 0.000 0.787 207 Y N 0.964 120.797 120.300 -0.780 0.000 2.315 207 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 207 Y C 1.350 177.034 175.900 -0.361 0.000 1.154 207 Y CA 1.132 58.903 58.100 -0.548 0.000 1.229 207 Y CB -1.602 36.733 38.460 -0.209 0.000 0.980 207 Y HN -0.102 nan 8.280 nan 0.000 0.540 208 K N -0.913 119.033 120.400 -0.756 0.000 2.444 208 K HA 0.070 4.390 4.320 -0.000 0.000 0.193 208 K C 1.003 177.386 176.600 -0.363 0.000 1.024 208 K CA 0.512 56.498 56.287 -0.503 0.000 1.077 208 K CB -0.137 32.053 32.500 -0.517 0.000 0.833 208 K HN 0.404 nan 8.250 nan 0.000 0.517 209 F N 0.308 119.942 119.950 -0.526 0.000 2.419 209 F HA 0.163 4.690 4.527 -0.000 0.000 0.283 209 F C 1.322 176.857 175.800 -0.441 0.000 1.044 209 F CA 0.272 58.047 58.000 -0.375 0.000 1.376 209 F CB 0.349 39.223 39.000 -0.211 0.000 1.131 209 F HN -0.200 nan 8.300 nan 0.000 0.585 210 L N 1.363 122.445 121.223 -0.234 0.000 2.551 210 L HA -0.123 4.217 4.340 -0.000 0.000 0.228 210 L C 1.738 178.116 176.870 -0.821 0.000 1.153 210 L CA 0.673 55.294 54.840 -0.364 0.000 0.851 210 L CB -0.894 41.191 42.059 0.043 0.000 0.959 210 L HN 0.304 nan 8.230 nan 0.000 0.451 211 N N 1.751 119.864 118.700 -0.978 0.000 2.381 211 N HA -0.231 4.509 4.740 -0.000 0.000 0.182 211 N C 1.716 176.763 175.510 -0.772 0.000 1.025 211 N CA 1.481 53.785 53.050 -1.243 0.000 0.888 211 N CB -0.817 37.179 38.487 -0.819 0.000 0.965 211 N HN 0.594 nan 8.380 nan 0.000 0.438 212 I N -3.082 117.035 120.570 -0.756 0.000 2.479 212 I HA -0.280 3.890 4.170 -0.000 0.000 0.258 212 I C 0.952 176.772 176.117 -0.496 0.000 1.165 212 I CA 1.411 62.291 61.300 -0.701 0.000 1.422 212 I CB -0.644 36.691 38.000 -1.109 0.000 1.087 212 I HN -0.122 nan 8.210 nan 0.000 0.441 213 Y N 2.028 122.138 120.300 -0.317 0.000 2.511 213 Y HA 0.310 4.860 4.550 -0.000 0.000 0.279 213 Y C 2.596 178.478 175.900 -0.031 0.000 1.157 213 Y CA 0.015 58.041 58.100 -0.123 0.000 1.300 213 Y CB -0.911 37.536 38.460 -0.021 0.000 1.052 213 Y HN 0.189 nan 8.280 nan 0.000 0.529 214 G N 0.435 109.271 108.800 0.059 0.000 2.498 214 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 214 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 214 G C 1.112 176.071 174.900 0.098 0.000 1.119 214 G CA 1.085 46.297 45.100 0.187 0.000 0.766 214 G HN 0.472 nan 8.290 nan 0.000 0.552 215 D N -0.341 120.074 120.400 0.026 0.000 2.348 215 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 215 D C 1.042 177.358 176.300 0.027 0.000 0.970 215 D CA 0.079 54.082 54.000 0.004 0.000 0.889 215 D CB -0.895 39.870 40.800 -0.058 0.000 0.912 215 D HN 0.316 nan 8.370 nan 0.000 0.524 216 N N -0.302 118.425 118.700 0.045 0.000 2.727 216 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 216 N C -0.689 174.824 175.510 0.005 0.000 1.048 216 N CA 0.534 53.595 53.050 0.019 0.000 0.714 216 N CB -0.908 37.587 38.487 0.012 0.000 0.959 216 N HN 0.345 nan 8.380 nan 0.000 0.544 217 K N 0.142 120.531 120.400 -0.018 0.000 2.448 217 K HA 0.303 4.623 4.320 -0.000 0.000 0.278 217 K C -0.613 175.972 176.600 -0.025 0.000 1.009 217 K CA -0.069 56.190 56.287 -0.046 0.000 0.995 217 K CB 0.673 33.093 32.500 -0.133 0.000 0.917 217 K HN 0.051 nan 8.250 nan 0.000 0.481 218 V N 5.542 125.452 119.914 -0.005 0.000 2.656 218 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 218 V C -0.648 175.463 176.094 0.027 0.000 1.051 218 V CA -0.705 61.599 62.300 0.006 0.000 0.893 218 V CB 1.658 33.495 31.823 0.024 0.000 0.999 218 V HN 0.704 nan 8.190 nan 0.000 0.426 219 V N 0.743 120.675 119.914 0.030 0.000 3.160 219 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 219 V C -0.875 175.242 176.094 0.039 0.000 1.181 219 V CA -0.941 61.389 62.300 0.049 0.000 1.047 219 V CB 2.224 34.092 31.823 0.076 0.000 1.068 219 V HN 0.746 nan 8.190 nan 0.000 0.441 220 D N 1.406 121.832 120.400 0.042 0.000 2.336 220 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 220 D C 1.417 177.733 176.300 0.027 0.000 1.213 220 D CA 0.729 54.749 54.000 0.033 0.000 0.870 220 D CB 1.582 42.401 40.800 0.033 0.000 1.076 220 D HN 0.870 nan 8.370 nan 0.000 0.483 221 S N 3.436 119.146 115.700 0.017 0.000 2.442 221 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 221 S C 1.534 176.134 174.600 0.001 0.000 1.007 221 S CA 0.722 58.927 58.200 0.008 0.000 0.965 221 S CB -0.089 63.110 63.200 -0.001 0.000 0.773 221 S HN 0.479 nan 8.310 nan 0.000 0.504 222 K N 1.245 121.647 120.400 0.004 0.000 2.296 222 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 222 K C 1.930 178.526 176.600 -0.007 0.000 1.048 222 K CA 1.121 57.406 56.287 -0.003 0.000 0.966 222 K CB 0.051 32.552 32.500 0.001 0.000 0.754 222 K HN 0.633 nan 8.250 nan 0.000 0.466 223 S N -0.548 115.152 115.700 0.000 0.000 2.604 223 S HA 0.148 4.618 4.470 -0.000 0.000 0.235 223 S C 0.435 175.033 174.600 -0.003 0.000 1.043 223 S CA -0.642 57.556 58.200 -0.003 0.000 0.997 223 S CB -0.087 63.116 63.200 0.005 0.000 0.956 223 S HN 0.104 nan 8.310 nan 0.000 0.535 224 I N 3.121 123.696 120.570 0.009 0.000 2.752 224 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 224 I C -0.006 176.102 176.117 -0.014 0.000 1.188 224 I CA 0.210 61.527 61.300 0.028 0.000 1.427 224 I CB 0.604 38.652 38.000 0.079 0.000 1.365 224 I HN 0.162 nan 8.210 nan 0.000 0.585 225 K N 7.633 128.015 120.400 -0.031 0.000 2.207 225 K HA 0.624 4.944 4.320 -0.000 0.000 0.255 225 K C -1.419 175.073 176.600 -0.180 0.000 0.941 225 K CA -0.733 55.495 56.287 -0.099 0.000 0.825 225 K CB 1.112 33.560 32.500 -0.088 0.000 1.119 225 K HN 0.699 nan 8.250 nan 0.000 0.430 226 M N 3.462 122.895 119.600 -0.279 0.000 2.204 226 M HA 0.284 4.764 4.480 -0.000 0.000 0.293 226 M C -1.459 174.562 176.300 -0.464 0.000 0.994 226 M CA -0.449 54.575 55.300 -0.460 0.000 0.925 226 M CB 2.275 34.600 32.600 -0.458 0.000 1.577 226 M HN 0.519 nan 8.290 nan 0.000 0.439 227 E N 2.351 122.255 120.200 -0.494 0.000 2.293 227 E HA 0.695 5.045 4.350 -0.000 0.000 0.270 227 E C -1.390 174.840 176.600 -0.617 0.000 0.879 227 E CA -1.020 55.063 56.400 -0.528 0.000 0.756 227 E CB 3.401 32.845 29.700 -0.428 0.000 1.208 227 E HN 0.294 nan 8.360 nan 0.000 0.428 228 V N 2.714 122.182 119.914 -0.743 0.000 2.540 228 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 228 V C -1.179 174.365 176.094 -0.916 0.000 1.035 228 V CA -0.778 61.141 62.300 -0.636 0.000 0.873 228 V CB 0.944 32.545 31.823 -0.370 0.000 0.992 228 V HN 0.541 nan 8.190 nan 0.000 0.428 229 F N 5.088 124.656 119.950 -0.636 0.000 2.426 229 F HA 0.732 5.259 4.527 -0.000 0.000 0.348 229 F C -0.041 175.543 175.800 -0.360 0.000 1.124 229 F CA -0.460 57.218 58.000 -0.536 0.000 1.008 229 F CB 1.403 39.943 39.000 -0.767 0.000 1.139 229 F HN 0.178 nan 8.300 nan 0.000 0.452 230 L N 3.291 124.440 121.223 -0.124 0.000 2.301 230 L HA 0.618 4.958 4.340 -0.000 0.000 0.264 230 L C -0.803 176.117 176.870 0.083 0.000 1.016 230 L CA -0.995 53.777 54.840 -0.115 0.000 0.821 230 L CB 2.073 43.788 42.059 -0.574 0.000 1.346 230 L HN 0.495 nan 8.230 nan 0.000 0.429 231 N N -0.023 118.790 118.700 0.189 0.000 2.430 231 N HA 0.313 5.053 4.740 -0.000 0.000 0.290 231 N C -0.818 174.859 175.510 0.278 0.000 1.063 231 N CA -0.435 52.737 53.050 0.202 0.000 0.883 231 N CB 2.318 40.886 38.487 0.134 0.000 1.465 231 N HN 0.696 nan 8.380 nan 0.000 0.493 232 T N -1.776 112.925 114.554 0.245 0.000 2.788 232 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 232 T C 0.649 175.418 174.700 0.114 0.000 0.984 232 T CA -0.148 62.043 62.100 0.152 0.000 0.972 232 T CB 0.978 69.886 68.868 0.067 0.000 1.039 232 T HN 0.479 nan 8.240 nan 0.000 0.530 233 H N 0.000 119.072 119.070 0.003 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 233 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496