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_J 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 Q N 1.615 121.461 119.800 0.076 0.000 3.255 2 Q HA 0.321 4.661 4.340 -0.000 0.000 0.231 2 Q C -2.882 173.268 176.000 0.250 0.000 0.935 2 Q CA -1.749 54.125 55.803 0.118 0.000 0.714 2 Q CB 1.931 30.676 28.738 0.011 0.000 1.345 2 Q HN 0.389 nan 8.270 nan 0.000 0.463 3 P HA 0.029 nan 4.420 nan 0.000 0.269 3 P C -0.532 176.864 177.300 0.161 0.000 1.209 3 P CA -0.058 63.127 63.100 0.142 0.000 0.776 3 P CB 0.721 32.460 31.700 0.064 0.000 0.876 4 D N 3.050 123.411 120.400 -0.066 0.000 2.506 4 D HA 0.061 4.701 4.640 -0.000 0.000 0.234 4 D C -1.778 174.145 176.300 -0.628 0.000 1.143 4 D CA -0.402 53.313 54.000 -0.474 0.000 0.871 4 D CB -0.541 40.021 40.800 -0.397 0.000 1.190 4 D HN 0.324 nan 8.370 nan 0.000 0.459 5 P HA 0.159 nan 4.420 nan 0.000 0.279 5 P C -0.530 176.432 177.300 -0.562 0.000 1.239 5 P CA -0.471 62.105 63.100 -0.874 0.000 0.789 5 P CB 1.005 31.845 31.700 -1.433 0.000 0.933 6 K N 1.426 121.647 120.400 -0.299 0.000 2.168 6 K HA 0.119 4.439 4.320 -0.000 0.000 0.258 6 K C 1.317 177.823 176.600 -0.158 0.000 1.010 6 K CA -0.737 55.436 56.287 -0.190 0.000 0.929 6 K CB 0.233 32.667 32.500 -0.110 0.000 0.998 6 K HN 0.200 nan 8.250 nan 0.000 0.479 7 L N 2.351 123.514 121.223 -0.100 0.000 2.103 7 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 7 L C 1.336 178.186 176.870 -0.033 0.000 1.080 7 L CA 2.181 56.990 54.840 -0.051 0.000 0.764 7 L CB -0.569 41.473 42.059 -0.029 0.000 0.890 7 L HN 0.855 nan 8.230 nan 0.000 0.435 8 D N -1.334 119.046 120.400 -0.034 0.000 2.355 8 D HA -0.138 4.502 4.640 -0.000 0.000 0.218 8 D C 1.148 177.452 176.300 0.006 0.000 1.004 8 D CA 0.870 54.865 54.000 -0.010 0.000 0.880 8 D CB -0.506 40.288 40.800 -0.009 0.000 0.911 8 D HN 0.704 nan 8.370 nan 0.000 0.528 9 E N 0.314 120.507 120.200 -0.011 0.000 2.437 9 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 9 E C 0.036 176.676 176.600 0.067 0.000 1.029 9 E CA -0.329 56.089 56.400 0.030 0.000 0.948 9 E CB 0.164 29.883 29.700 0.032 0.000 1.082 9 E HN 0.245 nan 8.360 nan 0.000 0.456 10 L N 1.681 122.940 121.223 0.059 0.000 2.329 10 L HA 0.338 4.678 4.340 -0.000 0.000 0.279 10 L C -0.084 176.880 176.870 0.156 0.000 1.014 10 L CA -0.944 53.971 54.840 0.125 0.000 0.814 10 L CB 1.554 43.679 42.059 0.111 0.000 1.257 10 L HN 0.076 nan 8.230 nan 0.000 0.424 11 N N 2.402 121.235 118.700 0.222 0.000 2.441 11 N HA 0.123 4.863 4.740 -0.000 0.000 0.251 11 N C -0.867 174.745 175.510 0.170 0.000 1.242 11 N CA 0.111 53.291 53.050 0.216 0.000 0.898 11 N CB 0.668 39.324 38.487 0.281 0.000 1.100 11 N HN 0.429 nan 8.380 nan 0.000 0.443 12 K N 1.054 121.519 120.400 0.109 0.000 2.270 12 K HA 0.246 4.566 4.320 -0.000 0.000 0.255 12 K C 0.445 177.034 176.600 -0.019 0.000 0.936 12 K CA -0.664 55.631 56.287 0.013 0.000 0.809 12 K CB 2.113 34.627 32.500 0.025 0.000 1.131 12 K HN 0.194 nan 8.250 nan 0.000 0.427 13 V N 1.359 121.157 119.914 -0.194 0.000 2.332 13 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 13 V C 2.064 178.185 176.094 0.046 0.000 1.055 13 V CA 2.541 64.756 62.300 -0.141 0.000 1.038 13 V CB -0.467 31.178 31.823 -0.297 0.000 0.651 13 V HN 0.948 nan 8.190 nan 0.000 0.450 14 S N -0.715 115.020 115.700 0.058 0.000 2.423 14 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 14 S C 1.590 176.247 174.600 0.095 0.000 1.014 14 S CA 1.281 59.539 58.200 0.096 0.000 0.965 14 S CB -0.381 62.907 63.200 0.147 0.000 0.785 14 S HN 0.568 nan 8.310 nan 0.000 0.495 15 D N 0.377 120.839 120.400 0.104 0.000 2.149 15 D HA 0.003 4.643 4.640 -0.000 0.000 0.201 15 D C 1.521 177.902 176.300 0.135 0.000 0.972 15 D CA 0.833 54.897 54.000 0.107 0.000 0.835 15 D CB -0.376 40.492 40.800 0.114 0.000 0.966 15 D HN 0.491 nan 8.370 nan 0.000 0.476 16 Y N 1.664 121.995 120.300 0.051 0.000 2.220 16 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 16 Y C 2.215 178.137 175.900 0.036 0.000 1.129 16 Y CA 1.304 59.441 58.100 0.061 0.000 1.161 16 Y CB 0.105 38.614 38.460 0.081 0.000 0.997 16 Y HN -0.214 nan 8.280 nan 0.000 0.522 17 K N -0.269 120.188 120.400 0.096 0.000 2.057 17 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 17 K C 2.174 178.760 176.600 -0.023 0.000 1.050 17 K CA 1.686 57.988 56.287 0.024 0.000 0.935 17 K CB -0.257 32.275 32.500 0.054 0.000 0.715 17 K HN 0.456 nan 8.250 nan 0.000 0.439 18 S N -0.022 115.678 115.700 0.000 0.000 2.489 18 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 18 S C 1.343 175.923 174.600 -0.032 0.000 0.995 18 S CA 0.745 58.941 58.200 -0.007 0.000 0.934 18 S CB -0.155 63.054 63.200 0.016 0.000 0.771 18 S HN 0.241 nan 8.310 nan 0.000 0.522 19 N N 1.387 120.047 118.700 -0.066 0.000 2.421 19 N HA 0.156 4.896 4.740 -0.000 0.000 0.201 19 N C -0.036 175.380 175.510 -0.156 0.000 1.198 19 N CA 0.050 53.042 53.050 -0.098 0.000 0.838 19 N CB -0.533 37.895 38.487 -0.099 0.000 1.011 19 N HN 0.289 nan 8.380 nan 0.000 0.463 20 K N -2.345 117.969 120.400 -0.144 0.000 3.339 20 K HA -0.114 4.206 4.320 -0.000 0.000 0.299 20 K C 0.204 176.674 176.600 -0.217 0.000 1.270 20 K CA 0.751 56.959 56.287 -0.131 0.000 0.875 20 K CB -1.773 30.679 32.500 -0.080 0.000 1.298 20 K HN 0.357 nan 8.250 nan 0.000 0.485 21 G N -0.513 108.026 108.800 -0.434 0.000 2.507 21 G HA2 0.436 4.396 3.960 -0.000 0.000 0.271 21 G HA3 0.436 4.396 3.960 -0.000 0.000 0.271 21 G C -0.476 174.300 174.900 -0.206 0.000 1.189 21 G CA -0.148 44.563 45.100 -0.648 0.000 0.859 21 G HN 0.084 nan 8.290 nan 0.000 0.542 22 T N 2.520 117.051 114.554 -0.038 0.000 2.874 22 T HA 0.125 4.475 4.350 -0.000 0.000 0.321 22 T C 1.298 175.925 174.700 -0.122 0.000 1.075 22 T CA -0.349 61.650 62.100 -0.168 0.000 0.966 22 T CB 1.187 69.876 68.868 -0.299 0.000 1.001 22 T HN 0.407 nan 8.240 nan 0.000 0.476 23 M N 3.099 122.654 119.600 -0.074 0.000 2.435 23 M HA 0.029 4.509 4.480 -0.000 0.000 0.262 23 M C 2.158 178.306 176.300 -0.253 0.000 1.065 23 M CA 1.305 56.542 55.300 -0.106 0.000 1.076 23 M CB -0.731 31.897 32.600 0.048 0.000 1.403 23 M HN 0.704 nan 8.290 nan 0.000 0.454 24 G N -0.141 108.429 108.800 -0.383 0.000 2.450 24 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 24 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 24 G C 1.491 176.248 174.900 -0.240 0.000 1.130 24 G CA 1.008 45.946 45.100 -0.270 0.000 0.760 24 G HN 0.492 nan 8.290 nan 0.000 0.557 25 N N 0.122 118.597 118.700 -0.375 0.000 2.244 25 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 25 N C 2.257 177.342 175.510 -0.709 0.000 1.016 25 N CA 0.943 53.722 53.050 -0.452 0.000 0.866 25 N CB -0.010 38.135 38.487 -0.569 0.000 0.980 25 N HN 0.248 nan 8.380 nan 0.000 0.430 26 V N 1.504 120.890 119.914 -0.880 0.000 2.535 26 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 26 V C 2.427 178.195 176.094 -0.543 0.000 1.045 26 V CA 0.764 62.506 62.300 -0.931 0.000 1.058 26 V CB -0.396 30.716 31.823 -1.184 0.000 0.689 26 V HN 0.231 nan 8.190 nan 0.000 0.461 27 M N 1.073 120.474 119.600 -0.331 0.000 2.088 27 M HA -0.280 4.200 4.480 -0.000 0.000 0.256 27 M C 2.045 178.383 176.300 0.064 0.000 1.071 27 M CA 2.306 57.617 55.300 0.018 0.000 1.097 27 M CB -0.391 32.271 32.600 0.103 0.000 1.315 27 M HN 0.392 nan 8.290 nan 0.000 0.406 28 N N 0.512 119.210 118.700 -0.002 0.000 2.309 28 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 28 N C 1.688 177.238 175.510 0.066 0.000 1.018 28 N CA 1.255 54.347 53.050 0.070 0.000 0.876 28 N CB -0.503 38.031 38.487 0.079 0.000 0.972 28 N HN 0.468 nan 8.380 nan 0.000 0.434 29 L N -0.676 120.500 121.223 -0.079 0.000 2.141 29 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 29 L C 1.464 178.211 176.870 -0.206 0.000 1.094 29 L CA 1.014 55.741 54.840 -0.189 0.000 0.763 29 L CB -0.340 41.466 42.059 -0.421 0.000 0.908 29 L HN 0.096 nan 8.230 nan 0.000 0.437 30 Y N -2.297 118.162 120.300 0.264 0.000 2.510 30 Y HA 0.077 4.627 4.550 -0.000 0.000 0.273 30 Y C 2.312 178.438 175.900 0.378 0.000 1.119 30 Y CA 0.195 58.496 58.100 0.336 0.000 1.286 30 Y CB 0.060 38.710 38.460 0.316 0.000 1.061 30 Y HN 0.057 nan 8.280 nan 0.000 0.542 31 M N -1.005 118.836 119.600 0.403 0.000 2.325 31 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 31 M C 0.959 177.501 176.300 0.403 0.000 1.094 31 M CA 0.681 56.217 55.300 0.393 0.000 1.161 31 M CB -0.732 32.010 32.600 0.236 0.000 1.358 31 M HN -0.109 nan 8.290 nan 0.000 0.446 32 S N 1.077 116.969 115.700 0.320 0.000 2.576 32 S HA 0.155 4.625 4.470 -0.000 0.000 0.272 32 S C -2.162 172.629 174.600 0.319 0.000 1.352 32 S CA -0.822 57.548 58.200 0.283 0.000 1.021 32 S CB 0.139 63.503 63.200 0.273 0.000 0.887 32 S HN 0.092 nan 8.310 nan 0.000 0.542 33 P HA 0.225 nan 4.420 nan 0.000 0.269 33 P C -2.335 175.034 177.300 0.115 0.000 1.215 33 P CA -1.037 62.169 63.100 0.175 0.000 0.780 33 P CB -0.102 31.666 31.700 0.112 0.000 0.898 34 P HA 0.094 nan 4.420 nan 0.000 0.278 34 P C -0.913 176.125 177.300 -0.437 0.000 1.266 34 P CA -0.187 62.499 63.100 -0.691 0.000 0.807 34 P CB 0.573 31.390 31.700 -1.471 0.000 1.094 35 V N 0.821 120.352 119.914 -0.639 0.000 2.488 35 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 35 V C 0.676 176.487 176.094 -0.471 0.000 1.046 35 V CA 0.116 62.128 62.300 -0.480 0.000 0.986 35 V CB -0.159 31.351 31.823 -0.523 0.000 0.989 35 V HN 0.508 nan 8.190 nan 0.000 0.475 36 E N 2.265 122.297 120.200 -0.280 0.000 2.320 36 E HA 0.821 5.171 4.350 -0.000 0.000 0.264 36 E C -0.166 176.362 176.600 -0.120 0.000 0.923 36 E CA -0.842 55.423 56.400 -0.224 0.000 0.796 36 E CB 2.556 32.159 29.700 -0.161 0.000 1.262 36 E HN 0.874 nan 8.360 nan 0.000 0.428 37 G N 1.051 109.793 108.800 -0.097 0.000 2.761 37 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 37 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 37 G C -1.475 173.398 174.900 -0.045 0.000 1.416 37 G CA -0.684 44.371 45.100 -0.076 0.000 1.105 37 G HN 0.263 nan 8.290 nan 0.000 0.565 38 R N 1.264 121.760 120.500 -0.006 0.000 2.338 38 R HA 0.536 4.876 4.340 -0.000 0.000 0.317 38 R C 0.976 177.293 176.300 0.029 0.000 0.968 38 R CA 0.386 56.496 56.100 0.017 0.000 0.849 38 R CB 1.186 31.505 30.300 0.031 0.000 1.128 38 R HN 1.525 nan 8.270 nan 0.000 0.448 39 G N 2.670 111.496 108.800 0.043 0.000 2.356 39 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.296 39 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.296 39 G C -0.004 174.945 174.900 0.082 0.000 1.022 39 G CA 0.596 45.736 45.100 0.067 0.000 0.961 39 G HN 0.506 nan 8.290 nan 0.000 0.510 40 V N -2.326 117.638 119.914 0.085 0.000 3.096 40 V HA 0.900 5.020 4.120 -0.000 0.000 0.319 40 V C 0.666 176.925 176.094 0.276 0.000 1.082 40 V CA -1.590 60.800 62.300 0.150 0.000 1.022 40 V CB 2.093 33.994 31.823 0.129 0.000 1.103 40 V HN 0.391 nan 8.190 nan 0.000 0.455 41 I N 1.313 122.092 120.570 0.348 0.000 2.656 41 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 41 I C -0.665 175.543 176.117 0.152 0.000 1.144 41 I CA -0.733 60.746 61.300 0.297 0.000 1.038 41 I CB 2.180 40.264 38.000 0.141 0.000 1.244 41 I HN 0.985 nan 8.210 nan 0.000 0.420 42 N N 2.677 121.256 118.700 -0.202 0.000 2.483 42 N HA 0.018 4.758 4.740 -0.000 0.000 0.264 42 N C 0.912 176.228 175.510 -0.324 0.000 1.197 42 N CA -0.001 52.571 53.050 -0.798 0.000 0.927 42 N CB 1.223 39.104 38.487 -1.010 0.000 1.065 42 N HN 0.685 nan 8.380 nan 0.000 0.461 43 S N 2.691 118.231 115.700 -0.266 0.000 2.387 43 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 43 S C 0.787 175.307 174.600 -0.133 0.000 1.026 43 S CA 0.492 58.609 58.200 -0.137 0.000 0.972 43 S CB -0.498 62.652 63.200 -0.084 0.000 0.814 43 S HN 0.908 nan 8.310 nan 0.000 0.477 44 R N -0.869 119.528 120.500 -0.172 0.000 3.034 44 R HA 0.590 4.930 4.340 -0.000 0.000 0.264 44 R C -1.752 174.469 176.300 -0.133 0.000 1.030 44 R CA -1.080 54.948 56.100 -0.120 0.000 0.903 44 R CB 0.597 30.849 30.300 -0.081 0.000 1.414 44 R HN 0.231 nan 8.270 nan 0.000 0.429 45 Q N -0.855 118.900 119.800 -0.076 0.000 2.462 45 Q HA 0.337 4.677 4.340 -0.000 0.000 0.285 45 Q C -1.082 174.941 176.000 0.039 0.000 1.035 45 Q CA -0.707 55.063 55.803 -0.056 0.000 0.799 45 Q CB 2.198 30.889 28.738 -0.078 0.000 1.452 45 Q HN 0.481 nan 8.270 nan 0.000 0.404 46 F N 0.762 120.609 119.950 -0.171 0.000 2.468 46 F HA 0.429 4.956 4.527 -0.000 0.000 0.250 46 F C -0.178 175.509 175.800 -0.188 0.000 0.990 46 F CA 0.409 58.307 58.000 -0.171 0.000 1.043 46 F CB -0.119 38.772 39.000 -0.182 0.000 1.184 46 F HN 0.450 nan 8.300 nan 0.000 0.690 47 L N 0.476 121.240 121.223 -0.766 0.000 2.472 47 L HA 0.268 4.608 4.340 -0.000 0.000 0.256 47 L C 1.625 178.208 176.870 -0.478 0.000 1.111 47 L CA 0.186 54.577 54.840 -0.749 0.000 0.800 47 L CB 0.837 42.293 42.059 -1.005 0.000 1.286 47 L HN 0.301 nan 8.230 nan 0.000 0.479 48 S N -1.338 114.146 115.700 -0.361 0.000 2.593 48 S HA -0.039 4.431 4.470 -0.000 0.000 0.217 48 S C 1.070 175.606 174.600 -0.107 0.000 0.966 48 S CA 0.006 58.103 58.200 -0.172 0.000 0.914 48 S CB -0.327 62.821 63.200 -0.086 0.000 0.776 48 S HN 0.771 nan 8.310 nan 0.000 0.523 49 H N 0.032 119.046 119.070 -0.094 0.000 2.592 49 H HA 0.364 4.920 4.556 -0.000 0.000 0.279 49 H C -0.749 174.555 175.328 -0.040 0.000 1.089 49 H CA -0.231 55.787 56.048 -0.050 0.000 1.150 49 H CB -0.423 29.311 29.762 -0.046 0.000 1.575 49 H HN 0.600 nan 8.280 nan 0.000 0.547 50 D N 0.758 121.033 120.400 -0.208 0.000 2.450 50 D HA 0.583 5.223 4.640 -0.000 0.000 0.238 50 D C -0.579 175.678 176.300 -0.073 0.000 1.020 50 D CA -0.872 53.062 54.000 -0.111 0.000 1.010 50 D CB 2.058 42.769 40.800 -0.149 0.000 1.342 50 D HN 0.102 nan 8.370 nan 0.000 0.530 51 L N 0.071 121.267 121.223 -0.045 0.000 2.455 51 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 51 L C -0.940 175.815 176.870 -0.192 0.000 0.968 51 L CA -0.935 53.821 54.840 -0.139 0.000 0.827 51 L CB 1.998 44.006 42.059 -0.086 0.000 1.317 51 L HN 0.412 nan 8.230 nan 0.000 0.407 52 I N 2.212 122.581 120.570 -0.335 0.000 2.404 52 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 52 I C -1.074 174.780 176.117 -0.438 0.000 0.992 52 I CA -0.334 60.826 61.300 -0.233 0.000 1.149 52 I CB 1.664 39.583 38.000 -0.134 0.000 1.315 52 I HN 0.320 nan 8.210 nan 0.000 0.446 53 F N 6.529 126.457 119.950 -0.038 0.000 2.520 53 F HA 0.439 4.966 4.527 -0.000 0.000 0.322 53 F C -2.163 173.629 175.800 -0.014 0.000 1.103 53 F CA -2.387 55.599 58.000 -0.023 0.000 0.926 53 F CB 1.872 40.852 39.000 -0.033 0.000 1.154 53 F HN 0.216 nan 8.300 nan 0.000 0.453 54 P HA 0.184 nan 4.420 nan 0.000 0.276 54 P C -0.844 176.545 177.300 0.148 0.000 1.243 54 P CA 0.237 63.416 63.100 0.131 0.000 0.768 54 P CB 1.548 33.305 31.700 0.096 0.000 0.856 55 I N 2.198 122.839 120.570 0.118 0.000 3.006 55 I HA 0.322 4.492 4.170 -0.000 0.000 0.306 55 I C -0.940 175.241 176.117 0.108 0.000 1.250 55 I CA -1.380 59.976 61.300 0.094 0.000 0.996 55 I CB 2.702 40.742 38.000 0.065 0.000 1.261 55 I HN 0.226 nan 8.210 nan 0.000 0.442 56 E N 4.133 124.392 120.200 0.099 0.000 2.073 56 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 56 E C -1.986 174.719 176.600 0.175 0.000 0.917 56 E CA -0.166 56.304 56.400 0.115 0.000 0.757 56 E CB 0.552 30.292 29.700 0.068 0.000 1.111 56 E HN 0.356 nan 8.360 nan 0.000 0.410 57 Y N 5.248 125.602 120.300 0.091 0.000 2.329 57 Y HA 0.309 4.859 4.550 -0.000 0.000 0.328 57 Y C 0.325 176.337 175.900 0.188 0.000 0.992 57 Y CA -0.621 57.539 58.100 0.100 0.000 1.151 57 Y CB 0.550 39.056 38.460 0.077 0.000 1.150 57 Y HN 0.638 nan 8.280 nan 0.000 0.450 58 K N 1.061 121.347 120.400 -0.191 0.000 1.888 58 K HA -0.317 4.003 4.320 -0.000 0.000 0.114 58 K C 0.584 177.194 176.600 0.016 0.000 1.252 58 K CA 2.066 58.283 56.287 -0.117 0.000 0.446 58 K CB -1.465 30.942 32.500 -0.156 0.000 0.566 58 K HN 0.713 nan 8.250 nan 0.000 0.937 59 S N 0.762 116.458 115.700 -0.006 0.000 2.677 59 S HA 0.236 4.706 4.470 -0.000 0.000 0.246 59 S C -0.655 173.788 174.600 -0.261 0.000 1.005 59 S CA -0.378 57.725 58.200 -0.161 0.000 1.062 59 S CB -0.285 62.754 63.200 -0.269 0.000 0.778 59 S HN 0.349 nan 8.310 nan 0.000 0.461 60 Y N 1.873 122.230 120.300 0.095 0.000 2.361 60 Y HA 0.401 4.951 4.550 -0.000 0.000 0.337 60 Y C 1.016 176.976 175.900 0.100 0.000 0.965 60 Y CA -1.057 57.119 58.100 0.128 0.000 1.091 60 Y CB 1.713 40.313 38.460 0.234 0.000 1.182 60 Y HN 0.411 nan 8.280 nan 0.000 0.450 61 N N 0.851 119.668 118.700 0.195 0.000 2.254 61 N HA 0.079 4.819 4.740 -0.000 0.000 0.190 61 N C -0.691 174.893 175.510 0.125 0.000 1.107 61 N CA -0.111 53.015 53.050 0.126 0.000 0.869 61 N CB 0.743 39.272 38.487 0.070 0.000 0.983 61 N HN 0.702 nan 8.380 nan 0.000 0.487 62 E N 0.332 120.620 120.200 0.147 0.000 2.390 62 E HA 0.506 4.856 4.350 -0.000 0.000 0.277 62 E C -1.439 175.201 176.600 0.067 0.000 0.939 62 E CA -1.190 55.272 56.400 0.103 0.000 0.769 62 E CB 2.383 32.121 29.700 0.064 0.000 1.251 62 E HN -0.108 nan 8.360 nan 0.000 0.450 63 V N 0.391 120.333 119.914 0.047 0.000 2.735 63 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 63 V C -0.368 175.728 176.094 0.002 0.000 1.061 63 V CA -1.047 61.230 62.300 -0.038 0.000 0.913 63 V CB 1.602 33.379 31.823 -0.077 0.000 1.005 63 V HN 0.729 nan 8.190 nan 0.000 0.428 64 K N 1.927 122.275 120.400 -0.086 0.000 2.234 64 K HA 0.479 4.799 4.320 -0.000 0.000 0.277 64 K C -0.482 176.068 176.600 -0.084 0.000 1.038 64 K CA -0.103 56.147 56.287 -0.063 0.000 0.888 64 K CB 1.402 33.846 32.500 -0.094 0.000 1.091 64 K HN 0.845 nan 8.250 nan 0.000 0.467 65 T N 3.093 117.654 114.554 0.012 0.000 2.795 65 T HA 0.136 4.486 4.350 -0.000 0.000 0.282 65 T C -0.912 173.756 174.700 -0.053 0.000 0.980 65 T CA -0.554 61.527 62.100 -0.031 0.000 1.012 65 T CB 0.888 69.771 68.868 0.026 0.000 0.936 65 T HN 0.728 nan 8.240 nan 0.000 0.457 66 E N 4.447 124.546 120.200 -0.168 0.000 2.197 66 E HA 0.499 4.849 4.350 -0.000 0.000 0.281 66 E C -0.790 175.853 176.600 0.072 0.000 0.995 66 E CA -0.622 55.705 56.400 -0.122 0.000 0.808 66 E CB 0.733 30.197 29.700 -0.394 0.000 1.093 66 E HN 0.539 nan 8.360 nan 0.000 0.394 67 L N 3.148 124.463 121.223 0.154 0.000 2.365 67 L HA 0.285 4.625 4.340 -0.000 0.000 0.267 67 L C 1.415 178.379 176.870 0.156 0.000 1.033 67 L CA -0.291 54.646 54.840 0.161 0.000 0.802 67 L CB 1.092 43.233 42.059 0.138 0.000 1.267 67 L HN 0.697 nan 8.230 nan 0.000 0.457 68 E N 0.296 120.552 120.200 0.093 0.000 2.216 68 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 68 E C -0.338 176.226 176.600 -0.060 0.000 0.988 68 E CA 0.629 57.036 56.400 0.012 0.000 0.834 68 E CB 0.328 30.028 29.700 0.001 0.000 0.772 68 E HN 0.738 nan 8.360 nan 0.000 0.479 69 N N -2.912 115.788 118.700 -0.000 0.000 2.927 69 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 69 N C 0.042 175.592 175.510 0.068 0.000 1.443 69 N CA -0.292 52.752 53.050 -0.009 0.000 0.870 69 N CB 0.913 39.387 38.487 -0.022 0.000 1.444 69 N HN -0.288 nan 8.380 nan 0.000 0.519 70 T N -0.663 113.930 114.554 0.065 0.000 2.720 70 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 70 T C 1.143 175.880 174.700 0.062 0.000 1.037 70 T CA 1.832 63.977 62.100 0.076 0.000 1.144 70 T CB -0.351 68.546 68.868 0.049 0.000 0.864 70 T HN 0.671 nan 8.240 nan 0.000 0.444 71 E N 0.141 120.367 120.200 0.044 0.000 2.085 71 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 71 E C 2.081 178.718 176.600 0.062 0.000 0.994 71 E CA 0.810 57.233 56.400 0.039 0.000 0.801 71 E CB -0.106 29.608 29.700 0.023 0.000 0.743 71 E HN 0.206 nan 8.360 nan 0.000 0.453 72 L N 0.670 121.945 121.223 0.087 0.000 2.046 72 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 72 L C 2.302 179.303 176.870 0.217 0.000 1.077 72 L CA 1.971 56.899 54.840 0.146 0.000 0.747 72 L CB -0.971 41.172 42.059 0.140 0.000 0.896 72 L HN 0.149 nan 8.230 nan 0.000 0.432 73 A N -0.723 122.197 122.820 0.168 0.000 1.902 73 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 73 A C 2.051 179.727 177.584 0.154 0.000 1.181 73 A CA 1.780 53.920 52.037 0.171 0.000 0.623 73 A CB -0.585 18.479 19.000 0.106 0.000 0.818 73 A HN 0.524 nan 8.150 nan 0.000 0.443 74 N N 0.284 119.042 118.700 0.095 0.000 2.270 74 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 74 N C 1.575 177.116 175.510 0.052 0.000 1.016 74 N CA 1.009 54.097 53.050 0.062 0.000 0.870 74 N CB -0.738 37.769 38.487 0.033 0.000 0.979 74 N HN 0.695 nan 8.380 nan 0.000 0.431 75 N N -0.091 118.626 118.700 0.029 0.000 2.192 75 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 75 N C 0.467 175.851 175.510 -0.210 0.000 1.013 75 N CA 1.141 54.129 53.050 -0.103 0.000 0.863 75 N CB 0.025 38.404 38.487 -0.180 0.000 0.990 75 N HN 0.310 nan 8.380 nan 0.000 0.430 76 Y N 0.170 120.560 120.300 0.150 0.000 2.430 76 Y HA 0.266 4.816 4.550 -0.000 0.000 0.248 76 Y C 0.594 176.599 175.900 0.174 0.000 1.108 76 Y CA -0.398 57.816 58.100 0.190 0.000 1.264 76 Y CB 0.229 38.758 38.460 0.115 0.000 1.172 76 Y HN -0.144 nan 8.280 nan 0.000 0.520 77 K N 0.889 121.424 120.400 0.224 0.000 2.524 77 K HA 0.109 4.429 4.320 -0.000 0.000 0.279 77 K C 1.366 178.027 176.600 0.103 0.000 0.993 77 K CA 1.218 57.579 56.287 0.122 0.000 1.030 77 K CB 0.050 32.585 32.500 0.059 0.000 0.891 77 K HN 0.520 nan 8.250 nan 0.000 0.488 78 G N 2.996 111.837 108.800 0.068 0.000 2.238 78 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.270 78 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.270 78 G C -0.165 174.799 174.900 0.107 0.000 0.977 78 G CA 1.037 46.174 45.100 0.062 0.000 0.639 78 G HN 0.640 nan 8.290 nan 0.000 0.544 79 K N 0.193 120.698 120.400 0.175 0.000 2.126 79 K HA 0.459 4.779 4.320 -0.000 0.000 0.257 79 K C 0.423 177.175 176.600 0.254 0.000 1.007 79 K CA -0.594 55.819 56.287 0.209 0.000 0.928 79 K CB 0.919 33.579 32.500 0.267 0.000 1.013 79 K HN 0.105 nan 8.250 nan 0.000 0.473 80 K N 2.182 122.711 120.400 0.215 0.000 2.349 80 K HA 0.124 4.444 4.320 -0.000 0.000 0.289 80 K C -0.667 176.080 176.600 0.246 0.000 1.064 80 K CA -0.364 56.042 56.287 0.197 0.000 0.947 80 K CB 0.314 32.895 32.500 0.135 0.000 1.007 80 K HN 0.449 nan 8.250 nan 0.000 0.478 81 V N 0.084 120.123 119.914 0.207 0.000 3.040 81 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 81 V C -0.918 175.186 176.094 0.015 0.000 1.115 81 V CA -1.138 61.253 62.300 0.152 0.000 0.998 81 V CB 2.078 33.980 31.823 0.130 0.000 1.042 81 V HN 0.540 nan 8.190 nan 0.000 0.433 82 D N 1.984 122.373 120.400 -0.018 0.000 2.163 82 D HA 0.655 5.295 4.640 -0.000 0.000 0.248 82 D C -0.545 175.658 176.300 -0.161 0.000 1.035 82 D CA 0.061 54.022 54.000 -0.065 0.000 0.872 82 D CB 2.331 43.130 40.800 -0.001 0.000 1.183 82 D HN 0.604 nan 8.370 nan 0.000 0.445 83 I N 1.577 122.036 120.570 -0.185 0.000 2.474 83 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 83 I C -0.939 175.135 176.117 -0.071 0.000 1.005 83 I CA -0.912 60.246 61.300 -0.237 0.000 1.113 83 I CB 1.598 39.363 38.000 -0.391 0.000 1.289 83 I HN 0.146 nan 8.210 nan 0.000 0.436 84 F N 4.552 124.365 119.950 -0.229 0.000 2.607 84 F HA 0.764 5.291 4.527 -0.000 0.000 0.322 84 F C -0.262 175.390 175.800 -0.246 0.000 1.176 84 F CA -0.238 57.637 58.000 -0.209 0.000 0.977 84 F CB 1.753 40.663 39.000 -0.149 0.000 1.242 84 F HN 0.522 nan 8.300 nan 0.000 0.465 85 G N 2.797 111.430 108.800 -0.279 0.000 2.488 85 G HA2 0.474 4.434 3.960 -0.000 0.000 0.301 85 G HA3 0.474 4.434 3.960 -0.000 0.000 0.301 85 G C -2.330 172.366 174.900 -0.339 0.000 1.339 85 G CA -0.708 44.276 45.100 -0.195 0.000 0.803 85 G HN 0.458 nan 8.290 nan 0.000 0.482 86 V N 2.952 122.765 119.914 -0.168 0.000 2.334 86 V HA 0.425 4.545 4.120 -0.000 0.000 0.267 86 V C -1.796 174.230 176.094 -0.113 0.000 1.040 86 V CA -1.171 61.049 62.300 -0.133 0.000 0.866 86 V CB 1.123 32.986 31.823 0.066 0.000 1.019 86 V HN 0.573 nan 8.190 nan 0.000 0.468 87 P HA 0.303 nan 4.420 nan 0.000 0.279 87 P C -1.397 175.707 177.300 -0.326 0.000 1.239 87 P CA -0.100 62.734 63.100 -0.443 0.000 0.789 87 P CB 0.905 32.144 31.700 -0.768 0.000 0.933 88 Y N 0.134 120.080 120.300 -0.590 0.000 2.598 88 Y HA 0.645 5.195 4.550 -0.000 0.000 0.340 88 Y C -0.127 175.260 175.900 -0.854 0.000 1.038 88 Y CA -1.111 56.703 58.100 -0.477 0.000 1.100 88 Y CB 0.612 39.016 38.460 -0.093 0.000 1.281 88 Y HN 0.178 nan 8.280 nan 0.000 0.488 89 F N -0.870 119.137 119.950 0.096 0.000 2.421 89 F HA 0.219 4.746 4.527 -0.000 0.000 0.270 89 F C 0.107 176.022 175.800 0.192 0.000 0.894 89 F CA -0.276 57.736 58.000 0.019 0.000 1.128 89 F CB -0.345 38.685 39.000 0.050 0.000 1.011 89 F HN 0.491 nan 8.300 nan 0.000 0.788 90 Y N 3.526 124.038 120.300 0.352 0.000 2.544 90 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 90 Y C 1.126 177.225 175.900 0.331 0.000 1.136 90 Y CA 0.316 58.581 58.100 0.275 0.000 1.417 90 Y CB 0.177 38.785 38.460 0.247 0.000 1.229 90 Y HN 0.471 nan 8.280 nan 0.000 0.532 91 T N 0.555 115.080 114.554 -0.049 0.000 5.979 91 T HA -0.278 4.072 4.350 -0.000 0.000 0.273 91 T C 0.113 174.923 174.700 0.184 0.000 2.195 91 T CA 0.395 62.471 62.100 -0.040 0.000 3.693 91 T CB -2.613 66.192 68.868 -0.104 0.000 0.944 91 T HN 1.096 nan 8.240 nan 0.000 1.117 92 c N 1.878 120.533 118.600 0.091 0.000 2.585 92 c HA 0.733 5.303 4.570 -0.000 0.000 0.406 92 c C 0.589 174.662 174.090 -0.027 0.000 1.312 92 c CA -0.824 55.416 56.329 -0.147 0.000 1.924 92 c CB -0.956 41.263 42.510 -0.485 0.000 2.578 92 c HN 0.613 nan 8.230 nan 0.000 0.580 93 I N 6.920 127.460 120.570 -0.050 0.000 2.411 93 I HA 0.448 4.618 4.170 -0.000 0.000 0.284 93 I C -0.221 175.781 176.117 -0.191 0.000 1.012 93 I CA -0.050 61.230 61.300 -0.035 0.000 1.119 93 I CB 1.192 39.200 38.000 0.014 0.000 1.261 93 I HN 0.688 nan 8.210 nan 0.000 0.448 94 I N 9.430 129.869 120.570 -0.218 0.000 2.542 94 I HA 0.442 4.612 4.170 -0.000 0.000 0.278 94 I C -2.421 173.488 176.117 -0.348 0.000 1.069 94 I CA -1.837 59.281 61.300 -0.303 0.000 1.100 94 I CB 1.732 39.631 38.000 -0.168 0.000 1.204 94 I HN 0.271 nan 8.210 nan 0.000 0.470 95 P HA 0.099 nan 4.420 nan 0.000 0.271 95 P C -0.805 176.339 177.300 -0.259 0.000 1.218 95 P CA -0.227 62.586 63.100 -0.478 0.000 0.780 95 P CB 1.030 32.338 31.700 -0.653 0.000 0.901 96 K N 1.154 121.458 120.400 -0.161 0.000 2.336 96 K HA 0.056 4.376 4.320 -0.000 0.000 0.262 96 K C 1.557 178.106 176.600 -0.086 0.000 0.992 96 K CA -0.074 56.159 56.287 -0.089 0.000 0.927 96 K CB 0.309 32.781 32.500 -0.046 0.000 0.956 96 K HN 0.379 nan 8.250 nan 0.000 0.495 97 S N 1.655 117.320 115.700 -0.057 0.000 2.353 97 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 97 S C 0.114 174.689 174.600 -0.043 0.000 1.035 97 S CA 1.260 59.431 58.200 -0.048 0.000 1.025 97 S CB -0.455 62.725 63.200 -0.033 0.000 0.902 97 S HN 0.806 nan 8.310 nan 0.000 0.440 105 G N 1.704 110.685 108.800 0.303 0.000 3.444 105 G HA2 0.476 4.436 3.960 -0.000 0.000 0.315 105 G HA3 0.476 4.436 3.960 -0.000 0.000 0.315 105 G C 0.008 175.019 174.900 0.185 0.000 1.079 105 G CA 0.346 45.556 45.100 0.184 0.000 1.500 105 G HN 0.586 nan 8.290 nan 0.000 0.518 106 G N -0.219 108.672 108.800 0.151 0.000 3.374 106 G HA2 0.345 4.305 3.960 -0.000 0.000 0.200 106 G HA3 0.345 4.305 3.960 -0.000 0.000 0.200 106 G C -0.210 174.736 174.900 0.077 0.000 1.801 106 G CA -0.042 45.193 45.100 0.225 0.000 0.842 106 G HN 0.704 nan 8.290 nan 0.000 0.688 107 C N 0.515 119.739 119.300 -0.127 0.000 2.301 107 C HA 0.759 5.219 4.460 -0.000 0.000 0.323 107 C C 0.020 174.681 174.990 -0.547 0.000 1.265 107 C CA -0.944 57.762 59.018 -0.521 0.000 1.503 107 C CB -1.138 26.297 27.740 -0.509 0.000 2.195 107 C HN 0.582 nan 8.230 nan 0.000 0.477 108 c N 6.626 124.717 118.600 -0.849 0.000 2.771 108 c HA 0.940 5.510 4.570 -0.000 0.000 0.333 108 c C -0.054 173.662 174.090 -0.622 0.000 1.267 108 c CA -0.409 55.445 56.329 -0.791 0.000 1.721 108 c CB 1.429 43.240 42.510 -1.165 0.000 2.222 108 c HN 1.024 nan 8.230 nan 0.000 0.485 109 M N 0.162 119.599 119.600 -0.272 0.000 3.084 109 M HA 0.604 5.084 4.480 -0.000 0.000 0.273 109 M C -2.213 174.068 176.300 -0.030 0.000 1.242 109 M CA -0.726 54.590 55.300 0.026 0.000 0.819 109 M CB 1.473 34.022 32.600 -0.084 0.000 1.625 109 M HN 0.555 nan 8.290 nan 0.000 0.493 110 Y N 0.217 120.608 120.300 0.151 0.000 2.468 110 Y HA 0.710 5.260 4.550 -0.000 0.000 0.342 110 Y C 1.063 177.002 175.900 0.065 0.000 1.021 110 Y CA 0.662 58.836 58.100 0.123 0.000 1.079 110 Y CB 1.997 40.546 38.460 0.149 0.000 1.226 110 Y HN 1.130 nan 8.280 nan 0.000 0.460 111 G N 1.357 110.251 108.800 0.157 0.000 2.596 111 G HA2 0.004 3.964 3.960 -0.000 0.000 0.295 111 G HA3 0.004 3.964 3.960 -0.000 0.000 0.295 111 G C 0.953 175.803 174.900 -0.083 0.000 1.240 111 G CA 0.415 45.539 45.100 0.039 0.000 0.985 111 G HN 1.968 nan 8.290 nan 0.000 0.555 112 G N -2.281 106.452 108.800 -0.112 0.000 2.176 112 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.253 112 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.253 112 G C 0.279 175.044 174.900 -0.226 0.000 0.979 112 G CA 1.164 46.183 45.100 -0.135 0.000 0.641 112 G HN 1.509 nan 8.290 nan 0.000 0.530 113 L N 1.102 122.098 121.223 -0.377 0.000 2.331 113 L HA 0.873 5.213 4.340 -0.000 0.000 0.275 113 L C 0.545 177.116 176.870 -0.498 0.000 1.022 113 L CA -0.300 54.220 54.840 -0.534 0.000 0.812 113 L CB 2.190 43.716 42.059 -0.889 0.000 1.257 113 L HN 0.340 nan 8.230 nan 0.000 0.435 114 T N -2.326 112.049 114.554 -0.300 0.000 2.868 114 T HA 0.594 4.944 4.350 -0.000 0.000 0.306 114 T C -0.601 174.051 174.700 -0.080 0.000 1.224 114 T CA -0.767 61.226 62.100 -0.178 0.000 1.012 114 T CB 1.067 69.891 68.868 -0.074 0.000 1.221 114 T HN 0.066 nan 8.240 nan 0.000 0.499 115 F N 2.147 122.207 119.950 0.183 0.000 2.484 115 F HA 0.322 4.849 4.527 -0.000 0.000 0.360 115 F C 1.524 177.373 175.800 0.081 0.000 1.101 115 F CA -0.875 57.208 58.000 0.137 0.000 1.251 115 F CB 0.328 39.388 39.000 0.100 0.000 1.132 115 F HN 0.617 nan 8.300 nan 0.000 0.570 116 N N 1.134 119.996 118.700 0.269 0.000 2.416 116 N HA 0.133 4.873 4.740 -0.000 0.000 0.246 116 N C -0.166 175.427 175.510 0.140 0.000 1.260 116 N CA 0.538 53.683 53.050 0.159 0.000 0.897 116 N CB 0.844 39.407 38.487 0.126 0.000 1.110 116 N HN 0.716 nan 8.380 nan 0.000 0.439 117 S N 0.344 116.103 115.700 0.097 0.000 3.407 117 S HA 0.317 4.787 4.470 -0.000 0.000 0.315 117 S C -1.743 172.890 174.600 0.054 0.000 1.211 117 S CA -0.469 57.776 58.200 0.075 0.000 1.148 117 S CB 0.649 63.902 63.200 0.089 0.000 1.511 117 S HN 0.443 nan 8.310 nan 0.000 0.604 118 S N 0.812 116.540 115.700 0.046 0.000 2.652 118 S HA 0.459 4.929 4.470 -0.000 0.000 0.252 118 S C -0.150 174.472 174.600 0.036 0.000 1.219 118 S CA -0.271 57.951 58.200 0.038 0.000 1.151 118 S CB 0.450 63.667 63.200 0.030 0.000 1.080 118 S HN 0.624 nan 8.310 nan 0.000 0.481 119 E N 2.722 122.944 120.200 0.037 0.000 2.502 119 E HA 0.231 4.581 4.350 -0.000 0.000 0.206 119 E C 0.033 176.651 176.600 0.030 0.000 0.821 119 E CA -0.454 55.966 56.400 0.033 0.000 1.354 119 E CB -0.133 29.589 29.700 0.037 0.000 1.336 119 E HN 0.475 nan 8.360 nan 0.000 0.675 123 D N 4.991 125.406 120.400 0.026 0.000 2.451 123 D HA 0.040 4.680 4.640 -0.000 0.000 0.254 123 D C -0.276 176.034 176.300 0.016 0.000 1.204 123 D CA 0.657 54.672 54.000 0.025 0.000 0.896 123 D CB 0.720 41.540 40.800 0.033 0.000 1.136 123 D HN 0.291 nan 8.370 nan 0.000 0.499 124 K N 2.430 122.836 120.400 0.010 0.000 2.172 124 K HA 0.382 4.702 4.320 -0.000 0.000 0.276 124 K C -0.389 176.208 176.600 -0.005 0.000 1.013 124 K CA -0.901 55.387 56.287 0.001 0.000 0.913 124 K CB 1.197 33.696 32.500 -0.002 0.000 1.055 124 K HN 0.121 nan 8.250 nan 0.000 0.461 125 L N 3.103 124.317 121.223 -0.015 0.000 2.325 125 L HA 0.501 4.841 4.340 -0.000 0.000 0.279 125 L C 0.150 176.987 176.870 -0.055 0.000 1.054 125 L CA -0.325 54.498 54.840 -0.030 0.000 0.804 125 L CB 0.765 42.804 42.059 -0.032 0.000 1.200 125 L HN 0.569 nan 8.230 nan 0.000 0.436 126 I N 0.476 120.995 120.570 -0.085 0.000 2.730 126 I HA 0.407 4.577 4.170 -0.000 0.000 0.298 126 I C -0.335 175.654 176.117 -0.213 0.000 1.089 126 I CA -0.542 60.685 61.300 -0.123 0.000 1.041 126 I CB 2.381 40.324 38.000 -0.095 0.000 1.235 126 I HN 0.403 nan 8.210 nan 0.000 0.423 127 T N 4.307 118.712 114.554 -0.248 0.000 2.749 127 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 127 T C -0.372 174.047 174.700 -0.468 0.000 0.970 127 T CA -0.392 61.504 62.100 -0.340 0.000 0.980 127 T CB 1.161 69.884 68.868 -0.241 0.000 0.924 127 T HN 0.211 nan 8.240 nan 0.000 0.456 128 V N 5.039 124.491 119.914 -0.769 0.000 2.350 128 V HA 0.341 4.461 4.120 -0.000 0.000 0.276 128 V C 0.035 175.716 176.094 -0.690 0.000 1.028 128 V CA -0.941 60.832 62.300 -0.878 0.000 0.860 128 V CB 1.262 32.197 31.823 -1.479 0.000 0.990 128 V HN 0.681 nan 8.190 nan 0.000 0.453 129 Q N 3.280 122.788 119.800 -0.486 0.000 2.279 129 Q HA 0.506 4.846 4.340 -0.000 0.000 0.256 129 Q C -0.594 175.162 176.000 -0.406 0.000 0.937 129 Q CA -0.160 55.416 55.803 -0.380 0.000 0.933 129 Q CB 1.994 30.534 28.738 -0.330 0.000 1.189 129 Q HN 0.593 nan 8.270 nan 0.000 0.417 130 V N 2.636 122.378 119.914 -0.287 0.000 2.459 130 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 130 V C -0.054 175.875 176.094 -0.274 0.000 1.029 130 V CA -0.495 61.634 62.300 -0.285 0.000 0.874 130 V CB 2.124 33.897 31.823 -0.083 0.000 0.985 130 V HN 0.693 nan 8.190 nan 0.000 0.438 131 T N 6.083 120.416 114.554 -0.369 0.000 2.848 131 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 131 T C -0.568 174.055 174.700 -0.128 0.000 0.995 131 T CA -0.176 61.797 62.100 -0.213 0.000 0.970 131 T CB 1.088 69.832 68.868 -0.205 0.000 0.976 131 T HN 0.394 nan 8.240 nan 0.000 0.441 132 I N 2.614 123.164 120.570 -0.032 0.000 2.436 132 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 132 I C -0.300 175.853 176.117 0.061 0.000 1.010 132 I CA -0.680 60.631 61.300 0.019 0.000 1.098 132 I CB 1.604 39.658 38.000 0.090 0.000 1.266 132 I HN 0.624 nan 8.210 nan 0.000 0.434 133 D N 4.948 125.394 120.400 0.076 0.000 2.686 133 D HA -0.248 4.392 4.640 -0.000 0.000 0.235 133 D C 0.372 176.707 176.300 0.058 0.000 1.160 133 D CA 1.133 55.176 54.000 0.071 0.000 0.645 133 D CB -1.028 39.816 40.800 0.073 0.000 1.039 133 D HN 0.914 nan 8.370 nan 0.000 0.423 134 N N -1.711 117.033 118.700 0.073 0.000 2.815 134 N HA -0.269 4.471 4.740 -0.000 0.000 0.247 134 N C -0.126 175.415 175.510 0.053 0.000 1.030 134 N CA 1.282 54.372 53.050 0.068 0.000 0.881 134 N CB -0.439 38.069 38.487 0.036 0.000 1.134 134 N HN 0.408 nan 8.380 nan 0.000 0.582 135 R N 1.012 121.539 120.500 0.045 0.000 2.310 135 R HA 0.252 4.592 4.340 -0.000 0.000 0.324 135 R C -0.086 176.225 176.300 0.018 0.000 0.955 135 R CA -0.706 55.413 56.100 0.030 0.000 0.830 135 R CB 1.241 31.557 30.300 0.027 0.000 1.154 135 R HN 0.144 nan 8.270 nan 0.000 0.458 136 Q N 1.315 121.120 119.800 0.007 0.000 2.380 136 Q HA -0.145 4.195 4.340 -0.000 0.000 0.338 136 Q C 0.120 176.108 176.000 -0.020 0.000 1.193 136 Q CA 1.196 56.984 55.803 -0.026 0.000 1.023 136 Q CB 0.700 29.420 28.738 -0.030 0.000 1.252 136 Q HN 0.618 nan 8.270 nan 0.000 0.422 137 S N 1.747 117.426 115.700 -0.034 0.000 2.456 137 S HA 0.357 4.827 4.470 -0.000 0.000 0.282 137 S C -1.379 173.223 174.600 0.002 0.000 1.057 137 S CA 0.112 58.309 58.200 -0.005 0.000 1.321 137 S CB 0.248 63.457 63.200 0.014 0.000 1.117 137 S HN 0.568 nan 8.310 nan 0.000 0.584 138 L N 0.313 121.522 121.223 -0.023 0.000 2.845 138 L HA 0.663 5.003 4.340 -0.000 0.000 0.256 138 L C -1.103 175.740 176.870 -0.044 0.000 0.968 138 L CA 0.517 55.360 54.840 0.004 0.000 0.944 138 L CB 1.146 43.242 42.059 0.062 0.000 1.494 138 L HN 0.143 nan 8.230 nan 0.000 0.419 139 G N 1.911 110.686 108.800 -0.043 0.000 2.731 139 G HA2 0.682 4.642 3.960 -0.000 0.000 0.298 139 G HA3 0.682 4.642 3.960 -0.000 0.000 0.298 139 G C -1.595 173.227 174.900 -0.130 0.000 1.424 139 G CA -0.316 44.700 45.100 -0.139 0.000 1.029 139 G HN 0.749 nan 8.290 nan 0.000 0.518 140 F N -0.096 119.556 119.950 -0.496 0.000 2.764 140 F HA 0.925 5.452 4.527 -0.000 0.000 0.347 140 F C -0.050 175.463 175.800 -0.478 0.000 1.151 140 F CA -1.202 56.420 58.000 -0.631 0.000 1.021 140 F CB 1.516 39.655 39.000 -1.434 0.000 1.438 140 F HN 0.609 nan 8.300 nan 0.000 0.516 141 T N -0.146 114.229 114.554 -0.299 0.000 2.900 141 T HA 0.797 5.147 4.350 -0.000 0.000 0.295 141 T C -0.753 173.882 174.700 -0.109 0.000 1.044 141 T CA -0.636 61.302 62.100 -0.269 0.000 0.995 141 T CB 1.758 70.547 68.868 -0.132 0.000 1.072 141 T HN 1.058 nan 8.240 nan 0.000 0.473 142 I N -0.735 119.768 120.570 -0.111 0.000 2.892 142 I HA 0.882 5.052 4.170 -0.000 0.000 0.306 142 I C -0.581 175.543 176.117 0.011 0.000 1.078 142 I CA -1.152 60.164 61.300 0.026 0.000 1.032 142 I CB 2.666 40.700 38.000 0.056 0.000 1.229 142 I HN 0.872 nan 8.210 nan 0.000 0.435 143 T N -0.231 114.356 114.554 0.054 0.000 2.876 143 T HA 0.628 4.978 4.350 -0.000 0.000 0.289 143 T C -0.472 174.244 174.700 0.027 0.000 1.014 143 T CA -0.675 61.445 62.100 0.034 0.000 0.986 143 T CB 1.813 70.710 68.868 0.049 0.000 1.021 143 T HN 0.860 nan 8.240 nan 0.000 0.458 144 T N 1.099 115.655 114.554 0.002 0.000 2.893 144 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 144 T C 0.745 175.448 174.700 0.005 0.000 1.028 144 T CA -0.789 61.303 62.100 -0.015 0.000 0.995 144 T CB 1.128 69.956 68.868 -0.066 0.000 1.051 144 T HN 0.781 nan 8.240 nan 0.000 0.470 145 N N 2.901 121.612 118.700 0.018 0.000 2.383 145 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 145 N C -0.329 175.192 175.510 0.018 0.000 1.141 145 N CA -0.200 52.864 53.050 0.024 0.000 0.851 145 N CB 0.126 38.635 38.487 0.037 0.000 0.976 145 N HN 0.497 nan 8.380 nan 0.000 0.465 146 K N 0.506 120.908 120.400 0.004 0.000 2.156 146 K HA 0.250 4.570 4.320 -0.000 0.000 0.271 146 K C 0.209 176.815 176.600 0.010 0.000 0.995 146 K CA -0.526 55.767 56.287 0.009 0.000 0.890 146 K CB 1.379 33.877 32.500 -0.005 0.000 1.073 146 K HN -0.003 nan 8.250 nan 0.000 0.454 147 N N 1.295 120.009 118.700 0.023 0.000 2.106 147 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 147 N C -0.083 175.443 175.510 0.026 0.000 1.029 147 N CA 0.998 54.063 53.050 0.024 0.000 0.848 147 N CB 0.143 38.649 38.487 0.032 0.000 1.007 147 N HN 0.312 nan 8.380 nan 0.000 0.423 148 M N 1.380 121.000 119.600 0.034 0.000 2.101 148 M HA 0.351 4.831 4.480 -0.000 0.000 0.340 148 M C -0.826 175.480 176.300 0.010 0.000 1.057 148 M CA -0.490 54.830 55.300 0.034 0.000 0.984 148 M CB 1.407 34.044 32.600 0.062 0.000 1.560 148 M HN -0.173 nan 8.290 nan 0.000 0.435 149 V N 3.748 123.657 119.914 -0.009 0.000 2.914 149 V HA 0.690 4.810 4.120 -0.000 0.000 0.314 149 V C -0.033 176.025 176.094 -0.059 0.000 1.084 149 V CA -0.447 61.824 62.300 -0.048 0.000 0.963 149 V CB 2.531 34.316 31.823 -0.063 0.000 1.025 149 V HN 0.995 nan 8.190 nan 0.000 0.432 150 T N 3.628 118.124 114.554 -0.096 0.000 2.899 150 T HA 0.293 4.643 4.350 -0.000 0.000 0.295 150 T C 1.383 176.031 174.700 -0.087 0.000 1.033 150 T CA -0.526 61.521 62.100 -0.088 0.000 1.084 150 T CB 0.794 69.600 68.868 -0.103 0.000 0.979 150 T HN 0.449 nan 8.240 nan 0.000 0.532 151 I N 1.059 121.585 120.570 -0.073 0.000 2.151 151 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 151 I C 2.764 178.861 176.117 -0.034 0.000 1.080 151 I CA 1.702 62.928 61.300 -0.123 0.000 1.339 151 I CB -1.253 36.671 38.000 -0.127 0.000 1.039 151 I HN 0.901 nan 8.210 nan 0.000 0.409 152 Q N 0.770 120.522 119.800 -0.079 0.000 2.062 152 Q HA -0.305 4.035 4.340 -0.000 0.000 0.209 152 Q C 2.216 178.155 176.000 -0.102 0.000 0.996 152 Q CA 2.568 58.160 55.803 -0.351 0.000 0.859 152 Q CB -0.165 28.196 28.738 -0.629 0.000 0.920 152 Q HN 0.543 nan 8.270 nan 0.000 0.415 153 E N -0.279 119.831 120.200 -0.151 0.000 2.085 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 153 E C 2.058 178.582 176.600 -0.127 0.000 0.994 153 E CA 1.158 57.308 56.400 -0.416 0.000 0.801 153 E CB -0.095 29.108 29.700 -0.829 0.000 0.743 153 E HN 0.449 nan 8.360 nan 0.000 0.453 154 L N 0.630 121.853 121.223 0.000 0.000 2.072 154 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 154 L C 2.490 179.552 176.870 0.321 0.000 1.079 154 L CA 1.142 56.072 54.840 0.150 0.000 0.752 154 L CB -0.496 41.700 42.059 0.228 0.000 0.906 154 L HN 0.216 nan 8.230 nan 0.000 0.436 155 D N -0.270 120.394 120.400 0.440 0.000 2.092 155 D HA -0.275 4.365 4.640 -0.000 0.000 0.193 155 D C 2.035 178.599 176.300 0.440 0.000 0.994 155 D CA 1.414 55.745 54.000 0.552 0.000 0.828 155 D CB -0.145 41.063 40.800 0.679 0.000 0.963 155 D HN 0.275 nan 8.370 nan 0.000 0.450 156 Y N 1.415 121.948 120.300 0.388 0.000 2.081 156 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 156 Y C 2.193 178.373 175.900 0.466 0.000 1.163 156 Y CA 2.229 60.644 58.100 0.524 0.000 1.135 156 Y CB -0.168 38.598 38.460 0.509 0.000 0.970 156 Y HN -0.092 nan 8.280 nan 0.000 0.498 157 K N -0.108 120.485 120.400 0.321 0.000 2.097 157 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 157 K C 2.371 179.151 176.600 0.300 0.000 1.050 157 K CA 1.048 57.486 56.287 0.253 0.000 0.938 157 K CB -0.371 32.298 32.500 0.282 0.000 0.718 157 K HN 0.420 nan 8.250 nan 0.000 0.442 158 A N 1.712 124.709 122.820 0.295 0.000 1.873 158 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 158 A C 2.016 179.785 177.584 0.308 0.000 1.186 158 A CA 1.253 53.526 52.037 0.394 0.000 0.616 158 A CB -0.328 18.803 19.000 0.218 0.000 0.823 158 A HN 0.187 nan 8.150 nan 0.000 0.442 159 R N -1.707 118.878 120.500 0.141 0.000 2.115 159 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 159 R C 2.163 178.514 176.300 0.085 0.000 1.100 159 R CA 1.301 57.399 56.100 -0.003 0.000 0.980 159 R CB -0.574 29.523 30.300 -0.338 0.000 0.875 159 R HN 0.769 nan 8.270 nan 0.000 0.445 160 H N 0.102 119.151 119.070 -0.035 0.000 2.319 160 H HA -0.226 4.330 4.556 -0.000 0.000 0.297 160 H C 1.809 177.145 175.328 0.013 0.000 1.097 160 H CA 2.195 58.212 56.048 -0.051 0.000 1.285 160 H CB -0.326 29.300 29.762 -0.227 0.000 1.368 160 H HN 0.313 nan 8.280 nan 0.000 0.495 161 W N 0.590 121.818 121.300 -0.120 0.000 2.355 161 W HA -0.147 4.513 4.660 -0.000 0.000 0.309 161 W C 1.946 178.225 176.519 -0.400 0.000 1.206 161 W CA 1.759 58.917 57.345 -0.310 0.000 1.284 161 W CB -0.363 28.833 29.460 -0.439 0.000 1.145 161 W HN 0.228 nan 8.180 nan 0.000 0.502 162 L N -0.189 121.010 121.223 -0.040 0.000 2.275 162 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 162 L C 2.263 179.014 176.870 -0.198 0.000 1.119 162 L CA 1.414 56.188 54.840 -0.110 0.000 0.790 162 L CB -0.911 41.139 42.059 -0.015 0.000 0.919 162 L HN -0.069 nan 8.230 nan 0.000 0.443 163 T N -1.166 113.278 114.554 -0.182 0.000 2.814 163 T HA -0.112 4.238 4.350 -0.000 0.000 0.254 163 T C 1.963 176.535 174.700 -0.213 0.000 1.037 163 T CA 0.658 62.687 62.100 -0.118 0.000 1.143 163 T CB 0.042 68.950 68.868 0.066 0.000 0.866 163 T HN 0.145 nan 8.240 nan 0.000 0.431 164 K N 0.626 120.804 120.400 -0.371 0.000 2.032 164 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 164 K C 2.142 178.481 176.600 -0.434 0.000 1.048 164 K CA 1.232 57.276 56.287 -0.405 0.000 0.927 164 K CB 0.063 32.242 32.500 -0.535 0.000 0.712 164 K HN 0.210 nan 8.250 nan 0.000 0.441 165 E N -0.363 119.439 120.200 -0.664 0.000 2.276 165 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 165 E C 1.088 177.417 176.600 -0.452 0.000 0.983 165 E CA 0.662 56.624 56.400 -0.729 0.000 0.861 165 E CB 0.522 29.338 29.700 -1.473 0.000 0.817 165 E HN 0.084 nan 8.360 nan 0.000 0.485 166 K N 0.249 120.459 120.400 -0.317 0.000 2.520 166 K HA 0.162 4.482 4.320 -0.000 0.000 0.206 166 K C -0.465 176.126 176.600 -0.015 0.000 1.122 166 K CA -0.126 56.099 56.287 -0.103 0.000 1.045 166 K CB 1.193 33.714 32.500 0.034 0.000 0.932 166 K HN -0.034 nan 8.250 nan 0.000 0.571 167 K N 1.156 121.515 120.400 -0.070 0.000 3.150 167 K HA -0.190 4.130 4.320 -0.000 0.000 0.267 167 K C 0.878 177.510 176.600 0.054 0.000 1.028 167 K CA 0.190 56.460 56.287 -0.029 0.000 0.753 167 K CB -1.518 30.939 32.500 -0.071 0.000 1.288 167 K HN 0.024 nan 8.250 nan 0.000 0.473 168 L N 0.119 121.354 121.223 0.018 0.000 2.012 168 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 168 L C 0.363 177.111 176.870 -0.204 0.000 1.073 168 L CA 1.887 56.661 54.840 -0.110 0.000 0.748 168 L CB -0.027 41.693 42.059 -0.566 0.000 0.891 168 L HN 0.297 nan 8.230 nan 0.000 0.431 169 Y N -0.552 119.862 120.300 0.190 0.000 2.373 169 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 169 Y C 0.083 176.053 175.900 0.116 0.000 0.979 169 Y CA -1.309 56.901 58.100 0.184 0.000 1.080 169 Y CB 1.181 39.715 38.460 0.124 0.000 1.190 169 Y HN 0.076 nan 8.280 nan 0.000 0.446 170 E N 1.360 121.716 120.200 0.259 0.000 2.334 170 E HA 0.278 4.628 4.350 -0.000 0.000 0.256 170 E C 0.052 176.752 176.600 0.166 0.000 0.958 170 E CA -0.907 55.603 56.400 0.183 0.000 0.821 170 E CB 1.530 31.309 29.700 0.132 0.000 1.269 170 E HN 0.539 nan 8.360 nan 0.000 0.413 171 F N 1.284 121.276 119.950 0.070 0.000 2.091 171 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 171 F C 1.234 177.072 175.800 0.063 0.000 1.103 171 F CA 1.956 59.987 58.000 0.052 0.000 1.228 171 F CB 0.316 39.336 39.000 0.032 0.000 0.984 171 F HN 0.371 nan 8.300 nan 0.000 0.477 172 D N 0.060 120.516 120.400 0.094 0.000 2.804 172 D HA 0.381 5.021 4.640 -0.000 0.000 0.308 172 D C 0.099 176.441 176.300 0.071 0.000 1.371 172 D CA 0.710 54.730 54.000 0.033 0.000 0.823 172 D CB 0.244 41.160 40.800 0.193 0.000 1.126 172 D HN 0.460 nan 8.370 nan 0.000 0.467 173 G N -0.761 108.090 108.800 0.084 0.000 2.455 173 G HA2 0.411 4.371 3.960 -0.000 0.000 0.223 173 G HA3 0.411 4.371 3.960 -0.000 0.000 0.223 173 G C -1.420 173.557 174.900 0.129 0.000 1.226 173 G CA 0.019 45.172 45.100 0.088 0.000 0.948 173 G HN 0.312 nan 8.290 nan 0.000 0.478 174 S N -2.072 113.675 115.700 0.079 0.000 2.578 174 S HA 0.632 5.102 4.470 -0.000 0.000 0.272 174 S C 0.886 175.449 174.600 -0.062 0.000 1.145 174 S CA 0.767 59.028 58.200 0.101 0.000 0.835 174 S CB 1.066 64.390 63.200 0.207 0.000 1.104 174 S HN 2.204 nan 8.310 nan 0.000 0.458 175 A N 1.679 124.370 122.820 -0.214 0.000 2.172 175 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 175 A C 0.201 177.321 177.584 -0.773 0.000 1.154 175 A CA 0.921 52.633 52.037 -0.542 0.000 0.701 175 A CB -0.607 17.934 19.000 -0.765 0.000 0.789 175 A HN 0.569 nan 8.150 nan 0.000 0.465 176 F N -2.372 117.603 119.950 0.042 0.000 2.557 176 F HA 0.534 5.060 4.527 -0.000 0.000 0.336 176 F C 1.284 177.022 175.800 -0.103 0.000 1.058 176 F CA -0.501 57.512 58.000 0.021 0.000 0.988 176 F CB 1.236 40.311 39.000 0.125 0.000 1.275 176 F HN 0.059 nan 8.300 nan 0.000 0.488 177 E N 0.329 120.582 120.200 0.087 0.000 2.290 177 E HA 0.148 4.498 4.350 -0.000 0.000 0.197 177 E C -0.296 176.152 176.600 -0.253 0.000 0.948 177 E CA 0.577 56.925 56.400 -0.087 0.000 0.895 177 E CB 0.442 30.125 29.700 -0.028 0.000 0.865 177 E HN 0.558 nan 8.360 nan 0.000 0.486 178 S N -2.226 113.443 115.700 -0.052 0.000 2.636 178 S HA 0.834 5.304 4.470 -0.000 0.000 0.268 178 S C -0.113 174.725 174.600 0.396 0.000 1.159 178 S CA -0.578 57.695 58.200 0.123 0.000 0.815 178 S CB 1.378 64.649 63.200 0.118 0.000 1.130 178 S HN 0.516 nan 8.310 nan 0.000 0.471 179 G N -0.208 108.896 108.800 0.506 0.000 2.328 179 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 179 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 179 G C -1.963 173.178 174.900 0.401 0.000 1.435 179 G CA -0.139 45.174 45.100 0.355 0.000 0.865 179 G HN 2.027 nan 8.290 nan 0.000 0.601 180 Y N -1.371 119.000 120.300 0.119 0.000 2.581 180 Y HA 0.817 5.367 4.550 -0.000 0.000 0.337 180 Y C -1.147 174.829 175.900 0.126 0.000 1.108 180 Y CA -1.776 56.423 58.100 0.164 0.000 1.033 180 Y CB 1.517 40.045 38.460 0.113 0.000 1.318 180 Y HN 0.750 nan 8.280 nan 0.000 0.459 181 I N 3.478 124.204 120.570 0.260 0.000 2.354 181 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 181 I C -0.959 175.217 176.117 0.098 0.000 0.989 181 I CA -0.763 60.551 61.300 0.024 0.000 1.188 181 I CB 0.976 38.989 38.000 0.021 0.000 1.342 181 I HN 0.804 nan 8.210 nan 0.000 0.457 182 K N 7.165 127.489 120.400 -0.126 0.000 2.270 182 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 182 K C -1.926 174.409 176.600 -0.441 0.000 0.936 182 K CA -0.504 55.753 56.287 -0.050 0.000 0.809 182 K CB 1.280 33.900 32.500 0.200 0.000 1.131 182 K HN 0.459 nan 8.250 nan 0.000 0.427 183 F N 1.380 121.035 119.950 -0.491 0.000 2.482 183 F HA 0.346 4.873 4.527 -0.000 0.000 0.331 183 F C -0.135 175.368 175.800 -0.495 0.000 1.115 183 F CA -0.510 57.134 58.000 -0.593 0.000 0.955 183 F CB 2.547 40.937 39.000 -1.017 0.000 1.136 183 F HN 0.318 nan 8.300 nan 0.000 0.452 184 T N 2.844 117.350 114.554 -0.080 0.000 2.840 184 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 184 T C -0.478 174.243 174.700 0.036 0.000 0.991 184 T CA -0.875 61.213 62.100 -0.021 0.000 0.964 184 T CB 1.192 70.046 68.868 -0.022 0.000 0.954 184 T HN 0.464 nan 8.240 nan 0.000 0.438 185 E N 1.643 121.890 120.200 0.078 0.000 2.345 185 E HA 0.241 4.591 4.350 -0.000 0.000 0.259 185 E C 0.861 177.492 176.600 0.052 0.000 1.117 185 E CA -0.868 55.582 56.400 0.083 0.000 0.913 185 E CB 0.889 30.657 29.700 0.113 0.000 1.057 185 E HN 0.258 nan 8.360 nan 0.000 0.432 186 K N 1.833 122.258 120.400 0.042 0.000 2.077 186 K HA -0.210 4.110 4.320 -0.000 0.000 0.213 186 K C 1.342 177.959 176.600 0.028 0.000 1.051 186 K CA 1.817 58.121 56.287 0.028 0.000 0.929 186 K CB -0.639 31.876 32.500 0.024 0.000 0.715 186 K HN 0.564 nan 8.250 nan 0.000 0.451 187 N N 0.844 119.565 118.700 0.036 0.000 2.627 187 N HA -0.143 4.597 4.740 -0.000 0.000 0.196 187 N C 0.030 175.561 175.510 0.036 0.000 1.268 187 N CA 0.991 54.061 53.050 0.033 0.000 0.904 187 N CB -0.650 37.859 38.487 0.036 0.000 1.016 187 N HN 0.194 nan 8.380 nan 0.000 0.448 188 N N -1.311 117.411 118.700 0.037 0.000 2.753 188 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 188 N C -0.962 174.578 175.510 0.051 0.000 1.097 188 N CA 1.321 54.392 53.050 0.035 0.000 0.786 188 N CB -1.832 36.669 38.487 0.024 0.000 1.137 188 N HN 0.715 nan 8.380 nan 0.000 0.566 189 T N -2.512 112.084 114.554 0.070 0.000 2.868 189 T HA 0.597 4.947 4.350 -0.000 0.000 0.292 189 T C 0.466 175.241 174.700 0.125 0.000 1.028 189 T CA 0.058 62.216 62.100 0.098 0.000 1.059 189 T CB 1.725 70.660 68.868 0.111 0.000 0.991 189 T HN 0.564 nan 8.240 nan 0.000 0.531 190 S N 0.778 116.570 115.700 0.153 0.000 2.579 190 S HA 0.848 5.318 4.470 -0.000 0.000 0.272 190 S C -1.102 173.631 174.600 0.222 0.000 1.141 190 S CA -1.101 57.163 58.200 0.107 0.000 0.843 190 S CB 1.455 64.687 63.200 0.055 0.000 1.122 190 S HN 1.288 nan 8.310 nan 0.000 0.468 191 F N -1.863 118.145 119.950 0.097 0.000 2.779 191 F HA 0.929 5.456 4.527 -0.000 0.000 0.316 191 F C -1.826 174.011 175.800 0.061 0.000 1.164 191 F CA -1.236 56.762 58.000 -0.003 0.000 0.924 191 F CB 0.780 39.681 39.000 -0.165 0.000 1.348 191 F HN 0.937 nan 8.300 nan 0.000 0.467 192 W N 0.001 121.295 121.300 -0.010 0.000 3.137 192 W HA 0.733 5.393 4.660 -0.000 0.000 0.324 192 W C -2.872 173.635 176.519 -0.021 0.000 1.253 192 W CA -1.901 55.405 57.345 -0.065 0.000 1.183 192 W CB 1.013 30.531 29.460 0.097 0.000 1.424 192 W HN 0.654 nan 8.180 nan 0.000 0.566 193 F N 1.999 122.283 119.950 0.558 0.000 2.493 193 F HA 0.148 4.675 4.527 -0.000 0.000 0.329 193 F C 0.627 176.731 175.800 0.507 0.000 1.126 193 F CA -0.923 57.272 58.000 0.325 0.000 0.937 193 F CB 1.679 40.829 39.000 0.250 0.000 1.146 193 F HN 0.143 nan 8.300 nan 0.000 0.442 194 D N 3.328 124.125 120.400 0.663 0.000 2.424 194 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 194 D C 0.510 177.003 176.300 0.322 0.000 1.134 194 D CA 0.413 54.738 54.000 0.541 0.000 0.881 194 D CB 1.278 42.352 40.800 0.456 0.000 1.191 194 D HN 0.568 nan 8.370 nan 0.000 0.445 195 L N 2.952 124.321 121.223 0.243 0.000 2.567 195 L HA 0.168 4.508 4.340 -0.000 0.000 0.225 195 L C 0.157 176.959 176.870 -0.113 0.000 1.119 195 L CA 0.080 54.917 54.840 -0.005 0.000 0.871 195 L CB 0.062 41.938 42.059 -0.306 0.000 1.036 195 L HN 0.272 nan 8.230 nan 0.000 0.459 196 F N -0.034 120.142 119.950 0.377 0.000 2.538 196 F HA 0.456 4.983 4.527 -0.000 0.000 0.325 196 F C -2.043 173.939 175.800 0.303 0.000 1.066 196 F CA -2.684 55.520 58.000 0.341 0.000 0.946 196 F CB 1.108 40.256 39.000 0.246 0.000 1.199 196 F HN -0.283 nan 8.300 nan 0.000 0.473 197 P HA 0.072 nan 4.420 nan 0.000 0.271 197 P C -1.068 176.385 177.300 0.255 0.000 1.218 197 P CA -0.392 62.927 63.100 0.365 0.000 0.780 197 P CB 0.766 32.409 31.700 -0.094 0.000 0.901 198 K N 1.941 122.497 120.400 0.260 0.000 2.469 198 K HA -0.068 4.252 4.320 -0.000 0.000 0.274 198 K C 1.781 178.587 176.600 0.343 0.000 0.983 198 K CA 0.091 56.520 56.287 0.236 0.000 0.974 198 K CB 0.400 32.993 32.500 0.155 0.000 0.913 198 K HN 0.471 nan 8.250 nan 0.000 0.493 199 K N 1.246 121.821 120.400 0.293 0.000 2.280 199 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 199 K C 0.536 177.261 176.600 0.207 0.000 1.047 199 K CA 1.523 57.990 56.287 0.301 0.000 0.942 199 K CB 0.078 32.688 32.500 0.183 0.000 0.739 199 K HN 0.435 nan 8.250 nan 0.000 0.457 200 E N 0.666 120.968 120.200 0.170 0.000 2.481 200 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 200 E C 0.005 176.678 176.600 0.122 0.000 1.047 200 E CA 0.084 56.549 56.400 0.108 0.000 0.867 200 E CB 0.236 29.983 29.700 0.078 0.000 0.858 200 E HN 0.112 nan 8.360 nan 0.000 0.513 201 L N 1.214 122.573 121.223 0.226 0.000 2.796 201 L HA 0.202 4.542 4.340 -0.000 0.000 0.235 201 L C -1.141 175.903 176.870 0.291 0.000 1.344 201 L CA -0.280 54.696 54.840 0.227 0.000 1.245 201 L CB 0.209 42.441 42.059 0.289 0.000 1.556 201 L HN -0.230 nan 8.230 nan 0.000 0.423 202 V N 2.082 122.074 119.914 0.130 0.000 2.525 202 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 202 V C -1.755 174.374 176.094 0.060 0.000 1.034 202 V CA -1.234 61.104 62.300 0.063 0.000 0.863 202 V CB 1.574 33.334 31.823 -0.104 0.000 0.999 202 V HN 0.388 nan 8.190 nan 0.000 0.423 203 P HA 0.194 nan 4.420 nan 0.000 0.271 203 P C -0.602 176.847 177.300 0.248 0.000 1.233 203 P CA -0.349 62.848 63.100 0.161 0.000 0.789 203 P CB 0.595 32.400 31.700 0.175 0.000 0.951 204 F N 1.076 121.130 119.950 0.173 0.000 2.484 204 F HA 0.198 4.725 4.527 -0.000 0.000 0.360 204 F C -0.197 175.685 175.800 0.136 0.000 1.101 204 F CA -0.255 57.844 58.000 0.166 0.000 1.251 204 F CB 0.463 39.545 39.000 0.137 0.000 1.132 204 F HN -0.046 nan 8.300 nan 0.000 0.570 205 V N 9.507 128.980 119.914 -0.734 0.000 2.305 205 V HA 0.190 4.310 4.120 -0.000 0.000 0.275 205 V C -1.738 173.745 176.094 -1.019 0.000 1.020 205 V CA -1.286 60.595 62.300 -0.699 0.000 0.811 205 V CB 1.024 32.445 31.823 -0.670 0.000 1.031 205 V HN 0.644 nan 8.190 nan 0.000 0.439 206 P HA -0.246 nan 4.420 nan 0.000 0.217 206 P C 1.602 178.486 177.300 -0.693 0.000 1.158 206 P CA 1.858 64.580 63.100 -0.630 0.000 0.887 206 P CB -0.044 31.525 31.700 -0.218 0.000 0.792 207 Y N 0.066 119.932 120.300 -0.723 0.000 2.403 207 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 207 Y C 1.548 177.242 175.900 -0.344 0.000 1.143 207 Y CA 1.051 58.826 58.100 -0.541 0.000 1.257 207 Y CB -1.439 36.893 38.460 -0.212 0.000 0.984 207 Y HN -0.099 nan 8.280 nan 0.000 0.550 208 K N -0.811 119.125 120.400 -0.774 0.000 2.459 208 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 208 K C 1.222 177.598 176.600 -0.374 0.000 1.030 208 K CA 0.623 56.610 56.287 -0.500 0.000 1.026 208 K CB -0.153 32.039 32.500 -0.514 0.000 0.809 208 K HN 0.412 nan 8.250 nan 0.000 0.504 209 F N 0.422 120.061 119.950 -0.518 0.000 2.383 209 F HA 0.112 4.639 4.527 -0.000 0.000 0.287 209 F C 1.377 176.933 175.800 -0.407 0.000 1.069 209 F CA 0.486 58.271 58.000 -0.359 0.000 1.402 209 F CB 0.339 39.207 39.000 -0.221 0.000 1.116 209 F HN -0.186 nan 8.300 nan 0.000 0.549 210 L N 1.265 122.364 121.223 -0.208 0.000 2.554 210 L HA -0.075 4.265 4.340 -0.000 0.000 0.226 210 L C 1.648 178.079 176.870 -0.731 0.000 1.137 210 L CA 0.435 55.099 54.840 -0.295 0.000 0.863 210 L CB -0.784 41.305 42.059 0.050 0.000 0.985 210 L HN 0.292 nan 8.230 nan 0.000 0.451 211 N N 1.587 119.712 118.700 -0.957 0.000 2.459 211 N HA -0.205 4.535 4.740 -0.000 0.000 0.181 211 N C 1.662 176.722 175.510 -0.750 0.000 1.046 211 N CA 1.204 53.490 53.050 -1.274 0.000 0.904 211 N CB -0.668 37.266 38.487 -0.920 0.000 0.964 211 N HN 0.568 nan 8.380 nan 0.000 0.444 212 I N -2.813 117.306 120.570 -0.750 0.000 2.381 212 I HA -0.267 3.903 4.170 -0.000 0.000 0.255 212 I C 1.036 176.854 176.117 -0.498 0.000 1.140 212 I CA 1.331 62.216 61.300 -0.692 0.000 1.404 212 I CB -0.766 36.559 38.000 -1.124 0.000 1.075 212 I HN -0.134 nan 8.210 nan 0.000 0.433 213 Y N 2.159 122.286 120.300 -0.288 0.000 2.546 213 Y HA 0.253 4.803 4.550 -0.000 0.000 0.287 213 Y C 2.564 178.455 175.900 -0.015 0.000 1.158 213 Y CA 0.078 58.119 58.100 -0.098 0.000 1.307 213 Y CB -1.055 37.405 38.460 -0.001 0.000 1.036 213 Y HN 0.198 nan 8.280 nan 0.000 0.532 214 G N 0.285 109.125 108.800 0.067 0.000 2.559 214 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 214 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 214 G C 1.040 175.997 174.900 0.095 0.000 1.126 214 G CA 0.978 46.188 45.100 0.184 0.000 0.778 214 G HN 0.469 nan 8.290 nan 0.000 0.543 215 D N -0.522 119.896 120.400 0.030 0.000 2.355 215 D HA -0.037 4.603 4.640 -0.000 0.000 0.218 215 D C 1.084 177.395 176.300 0.019 0.000 1.004 215 D CA -0.082 53.919 54.000 0.003 0.000 0.880 215 D CB -0.752 40.015 40.800 -0.054 0.000 0.911 215 D HN 0.253 nan 8.370 nan 0.000 0.528 216 N N -0.364 118.359 118.700 0.039 0.000 2.708 216 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 216 N C -0.655 174.850 175.510 -0.007 0.000 1.097 216 N CA 0.743 53.797 53.050 0.007 0.000 0.710 216 N CB -1.057 37.421 38.487 -0.015 0.000 1.032 216 N HN 0.335 nan 8.380 nan 0.000 0.551 217 K N -0.052 120.331 120.400 -0.028 0.000 2.511 217 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 217 K C -0.672 175.906 176.600 -0.038 0.000 1.008 217 K CA 0.211 56.461 56.287 -0.062 0.000 1.050 217 K CB 0.527 32.926 32.500 -0.167 0.000 0.889 217 K HN 0.072 nan 8.250 nan 0.000 0.484 218 V N 5.882 125.785 119.914 -0.019 0.000 2.588 218 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 218 V C -0.488 175.614 176.094 0.013 0.000 1.042 218 V CA -0.678 61.618 62.300 -0.007 0.000 0.877 218 V CB 1.571 33.398 31.823 0.006 0.000 0.996 218 V HN 0.708 nan 8.190 nan 0.000 0.425 219 V N 0.425 120.350 119.914 0.019 0.000 3.156 219 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 219 V C -0.990 175.124 176.094 0.034 0.000 1.208 219 V CA -0.858 61.467 62.300 0.040 0.000 1.063 219 V CB 2.266 34.129 31.823 0.067 0.000 1.098 219 V HN 0.711 nan 8.190 nan 0.000 0.452 220 D N 0.622 121.046 120.400 0.040 0.000 2.359 220 D HA 0.353 4.993 4.640 -0.000 0.000 0.230 220 D C 1.283 177.599 176.300 0.027 0.000 1.118 220 D CA 0.471 54.490 54.000 0.032 0.000 0.844 220 D CB 1.790 42.610 40.800 0.033 0.000 1.059 220 D HN 0.744 nan 8.370 nan 0.000 0.493 221 S N 3.797 119.508 115.700 0.017 0.000 2.419 221 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 221 S C 1.479 176.081 174.600 0.003 0.000 1.019 221 S CA 0.848 59.053 58.200 0.009 0.000 0.982 221 S CB -0.002 63.197 63.200 -0.001 0.000 0.789 221 S HN 0.530 nan 8.310 nan 0.000 0.490 222 K N 1.292 121.695 120.400 0.006 0.000 2.418 222 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 222 K C 1.778 178.376 176.600 -0.002 0.000 1.035 222 K CA 1.052 57.339 56.287 -0.001 0.000 1.003 222 K CB 0.024 32.526 32.500 0.003 0.000 0.793 222 K HN 0.596 nan 8.250 nan 0.000 0.494 223 S N -0.194 115.509 115.700 0.006 0.000 2.549 223 S HA 0.117 4.587 4.470 -0.000 0.000 0.225 223 S C 0.512 175.118 174.600 0.008 0.000 1.039 223 S CA -0.562 57.642 58.200 0.006 0.000 0.942 223 S CB -0.081 63.127 63.200 0.013 0.000 0.881 223 S HN 0.070 nan 8.310 nan 0.000 0.503 224 I N 3.681 124.264 120.570 0.023 0.000 2.741 224 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 224 I C 0.186 176.303 176.117 0.000 0.000 1.192 224 I CA -0.066 61.261 61.300 0.045 0.000 1.426 224 I CB 0.274 38.331 38.000 0.095 0.000 1.367 224 I HN 0.122 nan 8.210 nan 0.000 0.563 225 K N 8.530 128.919 120.400 -0.018 0.000 2.183 225 K HA 0.467 4.787 4.320 -0.000 0.000 0.274 225 K C -1.184 175.313 176.600 -0.172 0.000 1.009 225 K CA -0.543 55.690 56.287 -0.090 0.000 0.888 225 K CB 0.712 33.164 32.500 -0.079 0.000 1.078 225 K HN 0.655 nan 8.250 nan 0.000 0.459 226 M N 3.670 123.102 119.600 -0.279 0.000 2.253 226 M HA 0.294 4.774 4.480 -0.000 0.000 0.314 226 M C -1.052 174.961 176.300 -0.477 0.000 1.019 226 M CA -0.485 54.518 55.300 -0.495 0.000 0.932 226 M CB 2.137 34.444 32.600 -0.489 0.000 1.606 226 M HN 0.451 nan 8.290 nan 0.000 0.430 227 E N 2.079 121.968 120.200 -0.517 0.000 2.272 227 E HA 0.609 4.959 4.350 -0.000 0.000 0.269 227 E C -1.384 174.820 176.600 -0.660 0.000 0.877 227 E CA -0.886 55.176 56.400 -0.562 0.000 0.755 227 E CB 3.271 32.687 29.700 -0.473 0.000 1.192 227 E HN 0.322 nan 8.360 nan 0.000 0.422 228 V N 3.229 122.695 119.914 -0.748 0.000 2.459 228 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 228 V C -0.989 174.511 176.094 -0.990 0.000 1.029 228 V CA -0.673 61.213 62.300 -0.689 0.000 0.874 228 V CB 0.609 32.193 31.823 -0.399 0.000 0.985 228 V HN 0.538 nan 8.190 nan 0.000 0.438 229 F N 5.302 124.867 119.950 -0.642 0.000 2.467 229 F HA 0.732 5.259 4.527 -0.000 0.000 0.336 229 F C -0.124 175.420 175.800 -0.428 0.000 1.123 229 F CA -0.536 57.101 58.000 -0.605 0.000 0.964 229 F CB 1.491 39.934 39.000 -0.928 0.000 1.136 229 F HN 0.159 nan 8.300 nan 0.000 0.447 230 L N 3.653 124.771 121.223 -0.175 0.000 2.388 230 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 230 L C -0.904 175.959 176.870 -0.012 0.000 0.998 230 L CA -0.953 53.766 54.840 -0.201 0.000 0.817 230 L CB 2.252 43.888 42.059 -0.704 0.000 1.338 230 L HN 0.518 nan 8.230 nan 0.000 0.414 231 N N 0.552 119.319 118.700 0.111 0.000 2.321 231 N HA 0.471 5.211 4.740 -0.000 0.000 0.299 231 N C -0.664 174.998 175.510 0.253 0.000 1.048 231 N CA -0.418 52.724 53.050 0.155 0.000 0.836 231 N CB 2.460 41.011 38.487 0.106 0.000 1.269 231 N HN 0.643 nan 8.380 nan 0.000 0.486 232 T N -2.018 112.667 114.554 0.218 0.000 2.902 232 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 232 T C 0.481 175.254 174.700 0.123 0.000 0.992 232 T CA -0.448 61.767 62.100 0.192 0.000 1.015 232 T CB 1.218 70.171 68.868 0.142 0.000 1.044 232 T HN 0.507 nan 8.240 nan 0.000 0.520 233 H N 0.000 119.086 119.070 0.026 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.054 56.048 0.010 0.000 1.023 233 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496